Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/179473/Gau-10090.inp" -scrdir="/scratch/webmo-13362/179473/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 10091. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 10-Oct-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------- C22H19O4N3 cialis ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 N 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 O 6 B6 1 A5 2 D4 0 C 5 B7 6 A6 1 D5 0 H 8 B8 5 A7 6 D6 0 H 8 B9 5 A8 6 D7 0 H 8 B10 5 A9 6 D8 0 H 4 B11 5 A10 6 D9 0 H 4 B12 5 A11 6 D10 0 O 3 B13 4 A12 5 D11 0 C 2 B14 1 A13 6 D12 0 C 15 B15 2 A14 1 D13 0 C 16 B16 15 A15 2 D14 0 C 1 B17 2 A16 3 D15 0 H 18 B18 1 A17 2 D16 0 H 18 B19 1 A18 2 D17 0 C 17 B20 18 A19 1 D18 0 C 21 B21 17 A20 18 D19 0 N 16 B22 17 A21 18 D20 0 H 23 B23 16 A22 17 D21 0 C 22 B24 23 A23 16 D22 0 C 25 B25 22 A24 23 D23 0 C 26 B26 25 A25 22 D24 0 C 21 B27 17 A26 18 D25 0 H 28 B28 21 A27 17 D26 0 H 27 B29 28 A28 21 D27 0 H 26 B30 27 A29 28 D28 0 H 25 B31 26 A30 27 D29 0 C 15 B32 2 A31 1 D30 0 C 33 B33 15 A32 2 D31 0 C 34 B34 33 A33 15 D32 0 C 35 B35 34 A34 33 D33 0 C 36 B36 35 A35 34 D34 0 C 33 B37 15 A36 2 D35 0 H 38 B38 33 A37 15 D36 0 O 37 B39 38 A38 33 D37 0 C 40 B40 37 A39 38 D38 0 O 36 B41 37 A40 38 D39 0 H 41 B42 42 A41 36 D40 0 H 41 B43 42 A42 36 D41 0 H 35 B44 36 A43 37 D42 0 H 34 B45 33 A44 15 D43 0 H 15 B46 2 A45 1 D44 0 H 1 B47 2 A46 3 D45 0 Variables: B1 1.46186 B2 1.38625 B3 1.52413 B4 1.44808 B5 1.52424 B6 1.21013 B7 1.4543 B8 1.11342 B9 1.11415 B10 1.11411 B11 1.11465 B12 1.1146 B13 1.20906 B14 1.4685 B15 1.50675 B16 1.34242 B17 1.54069 B18 1.11438 B19 1.11479 B20 1.34028 B21 1.34163 B22 1.26978 B23 1.04956 B24 1.33855 B25 1.34426 B26 1.34599 B27 1.33814 B28 1.1031 B29 1.10358 B30 1.10415 B31 1.10324 B32 1.51451 B33 1.34812 B34 1.34353 B35 1.33919 B36 1.33372 B37 1.34762 B38 1.10282 B39 1.35844 B40 1.43209 B41 1.35804 B42 1.11834 B43 1.11919 B44 1.10265 B45 1.10262 B46 1.11519 B47 1.11767 A1 119.49852 A2 117.74153 A3 113.27734 A4 114.95787 A5 118.75025 A6 117.51126 A7 111.0238 A8 110.92051 A9 110.16088 A10 108.04313 A11 110.32118 A12 117.38218 A13 118.33139 A14 104.47809 A15 125.77659 A16 108.76913 A17 110.29449 A18 110.7979 A19 130.29298 A20 106.67365 A21 109.15297 A22 124.71264 A23 130.28805 A24 117.73544 A25 120.99138 A26 132.06311 A27 121.23133 A28 119.51541 A29 119.50191 A30 121.34018 A31 118.23144 A32 121.5343 A33 121.5298 A34 118.88943 A35 120.28415 A36 119.92003 A37 121.11631 A38 128.418 A39 105.46812 A40 110.94442 A41 109.93169 A42 109.43345 A43 120.06325 A44 120.15748 A45 106.85167 A46 106.08206 D1 -2.86729 D2 35.93623 D3 -27.86294 D4 -153.82595 D5 -177.97629 D6 -175.26721 D7 -56.20161 D8 65.61295 D9 81.41319 D10 -161.00779 D11 -146.98811 D12 162.83878 D13 48.16911 D14 -13.2143 D15 101.51133 D16 -74.03957 D17 165.55843 D18 164.25651 D19 -179.51531 D20 179.35084 D21 179.81913 D22 179.51224 D23 -179.60699 D24 -0.31609 D25 0.52124 D26 0.0045 D27 -179.82672 D28 -179.71953 D29 -179.95219 D30 174.52537 D31 -84.15917 D32 179.949 D33 -0.17555 D34 -0.91906 D35 94.40194 D36 -0.33389 D37 179.57906 D38 -175.36294 D39 179.52442 D40 125.91933 D41 -111.97827 D42 178.59411 D43 0.87787 D44 -63.41492 D45 -143.08031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4619 estimate D2E/DX2 ! ! R2 R(1,6) 1.5242 estimate D2E/DX2 ! ! R3 R(1,18) 1.5407 estimate D2E/DX2 ! ! R4 R(1,48) 1.1177 estimate D2E/DX2 ! ! R5 R(2,3) 1.3863 estimate D2E/DX2 ! ! R6 R(2,15) 1.4685 estimate D2E/DX2 ! ! R7 R(3,4) 1.5241 estimate D2E/DX2 ! ! R8 R(3,14) 1.2091 estimate D2E/DX2 ! ! R9 R(4,5) 1.4481 estimate D2E/DX2 ! ! R10 R(4,12) 1.1146 estimate D2E/DX2 ! ! R11 R(4,13) 1.1146 estimate D2E/DX2 ! ! R12 R(5,6) 1.3827 estimate D2E/DX2 ! ! R13 R(5,8) 1.4543 estimate D2E/DX2 ! ! R14 R(6,7) 1.2101 estimate D2E/DX2 ! ! R15 R(8,9) 1.1134 estimate D2E/DX2 ! ! R16 R(8,10) 1.1142 estimate D2E/DX2 ! ! R17 R(8,11) 1.1141 estimate D2E/DX2 ! ! R18 R(15,16) 1.5067 estimate D2E/DX2 ! ! R19 R(15,33) 1.5145 estimate D2E/DX2 ! ! R20 R(15,47) 1.1152 estimate D2E/DX2 ! ! R21 R(16,17) 1.3424 estimate D2E/DX2 ! ! R22 R(16,23) 1.2698 estimate D2E/DX2 ! ! R23 R(17,18) 1.503 estimate D2E/DX2 ! ! R24 R(17,21) 1.3403 estimate D2E/DX2 ! ! R25 R(18,19) 1.1144 estimate D2E/DX2 ! ! R26 R(18,20) 1.1148 estimate D2E/DX2 ! ! R27 R(21,22) 1.3416 estimate D2E/DX2 ! ! R28 R(21,28) 1.3381 estimate D2E/DX2 ! ! R29 R(22,23) 1.2692 estimate D2E/DX2 ! ! R30 R(22,25) 1.3385 estimate D2E/DX2 ! ! R31 R(23,24) 1.0496 estimate D2E/DX2 ! ! R32 R(25,26) 1.3443 estimate D2E/DX2 ! ! R33 R(25,32) 1.1032 estimate D2E/DX2 ! ! R34 R(26,27) 1.346 estimate D2E/DX2 ! ! R35 R(26,31) 1.1041 estimate D2E/DX2 ! ! R36 R(27,28) 1.3448 estimate D2E/DX2 ! ! R37 R(27,30) 1.1036 estimate D2E/DX2 ! ! R38 R(28,29) 1.1031 estimate D2E/DX2 ! ! R39 R(33,34) 1.3481 estimate D2E/DX2 ! ! R40 R(33,38) 1.3476 estimate D2E/DX2 ! ! R41 R(34,35) 1.3435 estimate D2E/DX2 ! ! R42 R(34,46) 1.1026 estimate D2E/DX2 ! ! R43 R(35,36) 1.3392 estimate D2E/DX2 ! ! R44 R(35,45) 1.1027 estimate D2E/DX2 ! ! R45 R(36,37) 1.3337 estimate D2E/DX2 ! ! R46 R(36,42) 1.358 estimate D2E/DX2 ! ! R47 R(37,38) 1.3399 estimate D2E/DX2 ! ! R48 R(37,40) 1.3584 estimate D2E/DX2 ! ! R49 R(38,39) 1.1028 estimate D2E/DX2 ! ! R50 R(40,41) 1.4321 estimate D2E/DX2 ! ! R51 R(41,42) 1.4318 estimate D2E/DX2 ! ! R52 R(41,43) 1.1183 estimate D2E/DX2 ! ! R53 R(41,44) 1.1192 estimate D2E/DX2 ! ! A1 A(2,1,6) 114.9579 estimate D2E/DX2 ! ! A2 A(2,1,18) 108.7691 estimate D2E/DX2 ! ! A3 A(2,1,48) 106.0821 estimate D2E/DX2 ! ! A4 A(6,1,18) 114.1291 estimate D2E/DX2 ! ! A5 A(6,1,48) 104.7301 estimate D2E/DX2 ! ! A6 A(18,1,48) 107.531 estimate D2E/DX2 ! ! A7 A(1,2,3) 119.4985 estimate D2E/DX2 ! ! A8 A(1,2,15) 118.3314 estimate D2E/DX2 ! ! A9 A(3,2,15) 121.2725 estimate D2E/DX2 ! ! A10 A(2,3,4) 117.7415 estimate D2E/DX2 ! ! A11 A(2,3,14) 124.8048 estimate D2E/DX2 ! ! A12 A(4,3,14) 117.3822 estimate D2E/DX2 ! ! A13 A(3,4,5) 113.2773 estimate D2E/DX2 ! ! A14 A(3,4,12) 107.7643 estimate D2E/DX2 ! ! A15 A(3,4,13) 109.4749 estimate D2E/DX2 ! ! A16 A(5,4,12) 108.0431 estimate D2E/DX2 ! ! A17 A(5,4,13) 110.3212 estimate D2E/DX2 ! ! A18 A(12,4,13) 107.7727 estimate D2E/DX2 ! ! A19 A(4,5,6) 119.3141 estimate D2E/DX2 ! ! A20 A(4,5,8) 122.9407 estimate D2E/DX2 ! ! A21 A(6,5,8) 117.5113 estimate D2E/DX2 ! ! A22 A(1,6,5) 118.1631 estimate D2E/DX2 ! ! A23 A(1,6,7) 118.7503 estimate D2E/DX2 ! ! A24 A(5,6,7) 123.0867 estimate D2E/DX2 ! ! A25 A(5,8,9) 111.0238 estimate D2E/DX2 ! ! A26 A(5,8,10) 110.9205 estimate D2E/DX2 ! ! A27 A(5,8,11) 110.1609 estimate D2E/DX2 ! ! A28 A(9,8,10) 107.186 estimate D2E/DX2 ! ! A29 A(9,8,11) 107.6236 estimate D2E/DX2 ! ! A30 A(10,8,11) 109.8269 estimate D2E/DX2 ! ! A31 A(2,15,16) 104.4781 estimate D2E/DX2 ! ! A32 A(2,15,33) 118.2314 estimate D2E/DX2 ! ! A33 A(2,15,47) 106.8517 estimate D2E/DX2 ! ! A34 A(16,15,33) 112.7951 estimate D2E/DX2 ! ! A35 A(16,15,47) 105.5698 estimate D2E/DX2 ! ! A36 A(33,15,47) 108.0862 estimate D2E/DX2 ! ! A37 A(15,16,17) 125.7766 estimate D2E/DX2 ! ! A38 A(15,16,23) 125.0694 estimate D2E/DX2 ! ! A39 A(17,16,23) 109.153 estimate D2E/DX2 ! ! A40 A(16,17,18) 124.2425 estimate D2E/DX2 ! ! A41 A(16,17,21) 105.4644 estimate D2E/DX2 ! ! A42 A(18,17,21) 130.293 estimate D2E/DX2 ! ! A43 A(1,18,17) 108.0263 estimate D2E/DX2 ! ! A44 A(1,18,19) 110.2945 estimate D2E/DX2 ! ! A45 A(1,18,20) 110.7979 estimate D2E/DX2 ! ! A46 A(17,18,19) 108.4782 estimate D2E/DX2 ! ! A47 A(17,18,20) 110.5194 estimate D2E/DX2 ! ! A48 A(19,18,20) 108.6971 estimate D2E/DX2 ! ! A49 A(17,21,22) 106.6737 estimate D2E/DX2 ! ! A50 A(17,21,28) 132.0631 estimate D2E/DX2 ! ! A51 A(22,21,28) 121.2632 estimate D2E/DX2 ! ! A52 A(21,22,23) 108.4374 estimate D2E/DX2 ! ! A53 A(21,22,25) 121.2742 estimate D2E/DX2 ! ! A54 A(23,22,25) 130.288 estimate D2E/DX2 ! ! A55 A(16,23,22) 110.2691 estimate D2E/DX2 ! ! A56 A(16,23,24) 124.7126 estimate D2E/DX2 ! ! A57 A(22,23,24) 125.0145 estimate D2E/DX2 ! ! A58 A(22,25,26) 117.7354 estimate D2E/DX2 ! ! A59 A(22,25,32) 120.9234 estimate D2E/DX2 ! ! A60 A(26,25,32) 121.3402 estimate D2E/DX2 ! ! A61 A(25,26,27) 120.9914 estimate D2E/DX2 ! ! A62 A(25,26,31) 119.5067 estimate D2E/DX2 ! ! A63 A(27,26,31) 119.5019 estimate D2E/DX2 ! ! A64 A(26,27,28) 121.0082 estimate D2E/DX2 ! ! A65 A(26,27,30) 119.4763 estimate D2E/DX2 ! ! A66 A(28,27,30) 119.5154 estimate D2E/DX2 ! ! A67 A(21,28,27) 117.7266 estimate D2E/DX2 ! ! A68 A(21,28,29) 121.2313 estimate D2E/DX2 ! ! A69 A(27,28,29) 121.0415 estimate D2E/DX2 ! ! A70 A(15,33,34) 121.5343 estimate D2E/DX2 ! ! A71 A(15,33,38) 119.92 estimate D2E/DX2 ! ! A72 A(34,33,38) 118.5305 estimate D2E/DX2 ! ! A73 A(33,34,35) 121.5298 estimate D2E/DX2 ! ! A74 A(33,34,46) 120.1575 estimate D2E/DX2 ! ! A75 A(35,34,46) 118.3064 estimate D2E/DX2 ! ! A76 A(34,35,36) 118.8894 estimate D2E/DX2 ! ! A77 A(34,35,45) 121.0455 estimate D2E/DX2 ! ! A78 A(36,35,45) 120.0633 estimate D2E/DX2 ! ! A79 A(35,36,37) 120.2842 estimate D2E/DX2 ! ! A80 A(35,36,42) 128.7567 estimate D2E/DX2 ! ! A81 A(37,36,42) 110.9444 estimate D2E/DX2 ! ! A82 A(36,37,38) 120.7796 estimate D2E/DX2 ! ! A83 A(36,37,40) 110.7979 estimate D2E/DX2 ! ! A84 A(38,37,40) 128.418 estimate D2E/DX2 ! ! A85 A(33,38,37) 119.9652 estimate D2E/DX2 ! ! A86 A(33,38,39) 121.1163 estimate D2E/DX2 ! ! A87 A(37,38,39) 118.9181 estimate D2E/DX2 ! ! A88 A(37,40,41) 105.4681 estimate D2E/DX2 ! ! A89 A(40,41,42) 106.9561 estimate D2E/DX2 ! ! A90 A(40,41,43) 110.0895 estimate D2E/DX2 ! ! A91 A(40,41,44) 109.3816 estimate D2E/DX2 ! ! A92 A(42,41,43) 109.9317 estimate D2E/DX2 ! ! A93 A(42,41,44) 109.4334 estimate D2E/DX2 ! ! A94 A(43,41,44) 110.96 estimate D2E/DX2 ! ! A95 A(36,42,41) 105.4012 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -27.8629 estimate D2E/DX2 ! ! D2 D(6,1,2,15) 162.8388 estimate D2E/DX2 ! ! D3 D(18,1,2,3) 101.5113 estimate D2E/DX2 ! ! D4 D(18,1,2,15) -67.7869 estimate D2E/DX2 ! ! D5 D(48,1,2,3) -143.0803 estimate D2E/DX2 ! ! D6 D(48,1,2,15) 47.6214 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 26.2238 estimate D2E/DX2 ! ! D8 D(2,1,6,7) -153.826 estimate D2E/DX2 ! ! D9 D(18,1,6,5) -100.4563 estimate D2E/DX2 ! ! D10 D(18,1,6,7) 79.494 estimate D2E/DX2 ! ! D11 D(48,1,6,5) 142.2186 estimate D2E/DX2 ! ! D12 D(48,1,6,7) -37.8312 estimate D2E/DX2 ! ! D13 D(2,1,18,17) 44.3659 estimate D2E/DX2 ! ! D14 D(2,1,18,19) -74.0396 estimate D2E/DX2 ! ! D15 D(2,1,18,20) 165.5584 estimate D2E/DX2 ! ! D16 D(6,1,18,17) 174.1976 estimate D2E/DX2 ! ! D17 D(6,1,18,19) 55.7921 estimate D2E/DX2 ! ! D18 D(6,1,18,20) -64.6099 estimate D2E/DX2 ! ! D19 D(48,1,18,17) -70.1013 estimate D2E/DX2 ! ! D20 D(48,1,18,19) 171.4933 estimate D2E/DX2 ! ! D21 D(48,1,18,20) 51.0913 estimate D2E/DX2 ! ! D22 D(1,2,3,4) -2.8673 estimate D2E/DX2 ! ! D23 D(1,2,3,14) -179.7046 estimate D2E/DX2 ! ! D24 D(15,2,3,4) 166.1076 estimate D2E/DX2 ! ! D25 D(15,2,3,14) -10.7297 estimate D2E/DX2 ! ! D26 D(1,2,15,16) 48.1691 estimate D2E/DX2 ! ! D27 D(1,2,15,33) 174.5254 estimate D2E/DX2 ! ! D28 D(1,2,15,47) -63.4149 estimate D2E/DX2 ! ! D29 D(3,2,15,16) -120.9307 estimate D2E/DX2 ! ! D30 D(3,2,15,33) 5.4256 estimate D2E/DX2 ! ! D31 D(3,2,15,47) 127.4853 estimate D2E/DX2 ! ! D32 D(2,3,4,5) 35.9362 estimate D2E/DX2 ! ! D33 D(2,3,4,12) -83.5284 estimate D2E/DX2 ! ! D34 D(2,3,4,13) 159.518 estimate D2E/DX2 ! ! D35 D(14,3,4,5) -146.9881 estimate D2E/DX2 ! ! D36 D(14,3,4,12) 93.5473 estimate D2E/DX2 ! ! D37 D(14,3,4,13) -23.4063 estimate D2E/DX2 ! ! D38 D(3,4,5,6) -37.8915 estimate D2E/DX2 ! ! D39 D(3,4,5,8) 147.8075 estimate D2E/DX2 ! ! D40 D(12,4,5,6) 81.4132 estimate D2E/DX2 ! ! D41 D(12,4,5,8) -92.8878 estimate D2E/DX2 ! ! D42 D(13,4,5,6) -161.0078 estimate D2E/DX2 ! ! D43 D(13,4,5,8) 24.6912 estimate D2E/DX2 ! ! D44 D(4,5,6,1) 7.4154 estimate D2E/DX2 ! ! D45 D(4,5,6,7) -172.5326 estimate D2E/DX2 ! ! D46 D(8,5,6,1) -177.9763 estimate D2E/DX2 ! ! D47 D(8,5,6,7) 2.0758 estimate D2E/DX2 ! ! D48 D(4,5,8,9) -0.8697 estimate D2E/DX2 ! ! D49 D(4,5,8,10) 118.1959 estimate D2E/DX2 ! ! D50 D(4,5,8,11) -119.9895 estimate D2E/DX2 ! ! D51 D(6,5,8,9) -175.2672 estimate D2E/DX2 ! ! D52 D(6,5,8,10) -56.2016 estimate D2E/DX2 ! ! D53 D(6,5,8,11) 65.613 estimate D2E/DX2 ! ! D54 D(2,15,16,17) -13.2143 estimate D2E/DX2 ! ! D55 D(2,15,16,23) 167.1865 estimate D2E/DX2 ! ! D56 D(33,15,16,17) -142.891 estimate D2E/DX2 ! ! D57 D(33,15,16,23) 37.5098 estimate D2E/DX2 ! ! D58 D(47,15,16,17) 99.2901 estimate D2E/DX2 ! ! D59 D(47,15,16,23) -80.309 estimate D2E/DX2 ! ! D60 D(2,15,33,34) -84.1592 estimate D2E/DX2 ! ! D61 D(2,15,33,38) 94.4019 estimate D2E/DX2 ! ! D62 D(16,15,33,34) 38.0794 estimate D2E/DX2 ! ! D63 D(16,15,33,38) -143.3595 estimate D2E/DX2 ! ! D64 D(47,15,33,34) 154.4091 estimate D2E/DX2 ! ! D65 D(47,15,33,38) -27.0298 estimate D2E/DX2 ! ! D66 D(15,16,17,18) -0.3019 estimate D2E/DX2 ! ! D67 D(15,16,17,21) 179.8444 estimate D2E/DX2 ! ! D68 D(23,16,17,18) 179.3508 estimate D2E/DX2 ! ! D69 D(23,16,17,21) -0.5029 estimate D2E/DX2 ! ! D70 D(15,16,23,22) -179.8492 estimate D2E/DX2 ! ! D71 D(15,16,23,24) -0.5251 estimate D2E/DX2 ! ! D72 D(17,16,23,22) 0.495 estimate D2E/DX2 ! ! D73 D(17,16,23,24) 179.8191 estimate D2E/DX2 ! ! D74 D(16,17,18,1) -15.5586 estimate D2E/DX2 ! ! D75 D(16,17,18,19) 104.0007 estimate D2E/DX2 ! ! D76 D(16,17,18,20) -136.924 estimate D2E/DX2 ! ! D77 D(21,17,18,1) 164.2565 estimate D2E/DX2 ! ! D78 D(21,17,18,19) -76.1841 estimate D2E/DX2 ! ! D79 D(21,17,18,20) 42.8911 estimate D2E/DX2 ! ! D80 D(16,17,21,22) 0.3261 estimate D2E/DX2 ! ! D81 D(16,17,21,28) -179.6373 estimate D2E/DX2 ! ! D82 D(18,17,21,22) -179.5153 estimate D2E/DX2 ! ! D83 D(18,17,21,28) 0.5212 estimate D2E/DX2 ! ! D84 D(17,21,22,23) -0.0449 estimate D2E/DX2 ! ! D85 D(17,21,22,25) -179.8585 estimate D2E/DX2 ! ! D86 D(28,21,22,23) 179.9234 estimate D2E/DX2 ! ! D87 D(28,21,22,25) 0.1097 estimate D2E/DX2 ! ! D88 D(17,21,28,27) 179.7367 estimate D2E/DX2 ! ! D89 D(17,21,28,29) 0.0045 estimate D2E/DX2 ! ! D90 D(22,21,28,27) -0.2223 estimate D2E/DX2 ! ! D91 D(22,21,28,29) -179.9545 estimate D2E/DX2 ! ! D92 D(21,22,23,16) -0.279 estimate D2E/DX2 ! ! D93 D(21,22,23,24) -179.6006 estimate D2E/DX2 ! ! D94 D(25,22,23,16) 179.5122 estimate D2E/DX2 ! ! D95 D(25,22,23,24) 0.1906 estimate D2E/DX2 ! ! D96 D(21,22,25,26) 0.1612 estimate D2E/DX2 ! ! D97 D(21,22,25,32) 179.7989 estimate D2E/DX2 ! ! D98 D(23,22,25,26) -179.607 estimate D2E/DX2 ! ! D99 D(23,22,25,32) 0.0307 estimate D2E/DX2 ! ! D100 D(22,25,26,27) -0.3161 estimate D2E/DX2 ! ! D101 D(22,25,26,31) 179.6101 estimate D2E/DX2 ! ! D102 D(32,25,26,27) -179.9522 estimate D2E/DX2 ! ! D103 D(32,25,26,31) -0.026 estimate D2E/DX2 ! ! D104 D(25,26,27,28) 0.2066 estimate D2E/DX2 ! ! D105 D(25,26,27,30) -179.9002 estimate D2E/DX2 ! ! D106 D(31,26,27,28) -179.7195 estimate D2E/DX2 ! ! D107 D(31,26,27,30) 0.1736 estimate D2E/DX2 ! ! D108 D(26,27,28,21) 0.0664 estimate D2E/DX2 ! ! D109 D(26,27,28,29) 179.7991 estimate D2E/DX2 ! ! D110 D(30,27,28,21) -179.8267 estimate D2E/DX2 ! ! D111 D(30,27,28,29) -0.094 estimate D2E/DX2 ! ! D112 D(15,33,34,35) 179.949 estimate D2E/DX2 ! ! D113 D(15,33,34,46) 0.8779 estimate D2E/DX2 ! ! D114 D(38,33,34,35) 1.3685 estimate D2E/DX2 ! ! D115 D(38,33,34,46) -177.7026 estimate D2E/DX2 ! ! D116 D(15,33,38,37) 179.9155 estimate D2E/DX2 ! ! D117 D(15,33,38,39) -0.3339 estimate D2E/DX2 ! ! D118 D(34,33,38,37) -1.4804 estimate D2E/DX2 ! ! D119 D(34,33,38,39) 178.2702 estimate D2E/DX2 ! ! D120 D(33,34,35,36) -0.1756 estimate D2E/DX2 ! ! D121 D(33,34,35,45) -179.6838 estimate D2E/DX2 ! ! D122 D(46,34,35,36) 178.9122 estimate D2E/DX2 ! ! D123 D(46,34,35,45) -0.596 estimate D2E/DX2 ! ! D124 D(34,35,36,37) -0.9191 estimate D2E/DX2 ! ! D125 D(34,35,36,42) -179.3894 estimate D2E/DX2 ! ! D126 D(45,35,36,37) 178.5941 estimate D2E/DX2 ! ! D127 D(45,35,36,42) 0.1238 estimate D2E/DX2 ! ! D128 D(35,36,37,38) 0.8016 estimate D2E/DX2 ! ! D129 D(35,36,37,40) -178.4902 estimate D2E/DX2 ! ! D130 D(42,36,37,38) 179.5244 estimate D2E/DX2 ! ! D131 D(42,36,37,40) 0.2326 estimate D2E/DX2 ! ! D132 D(35,36,42,41) 174.3683 estimate D2E/DX2 ! ! D133 D(37,36,42,41) -4.2174 estimate D2E/DX2 ! ! D134 D(36,37,38,33) 0.424 estimate D2E/DX2 ! ! D135 D(36,37,38,39) -179.332 estimate D2E/DX2 ! ! D136 D(40,37,38,33) 179.5791 estimate D2E/DX2 ! ! D137 D(40,37,38,39) -0.177 estimate D2E/DX2 ! ! D138 D(36,37,40,41) 3.8605 estimate D2E/DX2 ! ! D139 D(38,37,40,41) -175.3629 estimate D2E/DX2 ! ! D140 D(37,40,41,42) -6.286 estimate D2E/DX2 ! ! D141 D(37,40,41,43) -125.6919 estimate D2E/DX2 ! ! D142 D(37,40,41,44) 112.1378 estimate D2E/DX2 ! ! D143 D(40,41,42,36) 6.4117 estimate D2E/DX2 ! ! D144 D(43,41,42,36) 125.9193 estimate D2E/DX2 ! ! D145 D(44,41,42,36) -111.9783 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 288 maximum allowed number of steps= 288. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.461860 3 6 0 1.206552 0.000000 2.144454 4 6 0 2.487432 -0.067478 1.321185 5 7 0 2.404471 0.661809 0.072912 6 6 0 1.221695 0.645843 -0.643155 7 8 0 1.114322 1.118435 -1.752004 8 6 0 3.549134 1.321228 -0.535294 9 1 0 4.461045 1.197240 0.091395 10 1 0 3.774915 0.884522 -1.535117 11 1 0 3.354539 2.413644 -0.635292 12 1 0 2.682480 -1.138736 1.082857 13 1 0 3.341744 0.306231 1.931780 14 8 0 1.318373 -0.005118 3.348316 15 6 0 -1.270121 -0.240031 2.158769 16 6 0 -1.847794 -1.455494 1.481098 17 6 0 -1.423871 -1.983636 0.322032 18 6 0 -0.291112 -1.429416 -0.495725 19 1 0 0.602098 -2.079173 -0.347970 20 1 0 -0.555779 -1.426602 -1.578640 21 6 0 -2.213152 -3.044453 0.102827 22 6 0 -3.075022 -3.101672 1.129407 23 7 0 -2.823788 -2.139934 1.918512 24 1 0 -3.339546 -1.942861 2.811105 25 6 0 -4.002780 -4.063573 1.205028 26 6 0 -4.040856 -4.975036 0.217702 27 6 0 -3.178204 -4.915857 -0.813814 28 6 0 -2.249699 -3.945659 -0.885665 29 1 0 -1.540321 -3.898547 -1.729109 30 1 0 -3.232840 -5.676285 -1.611715 31 1 0 -4.790240 -5.785128 0.254029 32 1 0 -4.706526 -4.107041 2.053555 33 6 0 -1.246723 -0.365166 3.667915 34 6 0 -0.959629 -1.534593 4.274078 35 6 0 -0.937909 -1.645254 5.612864 36 6 0 -1.205282 -0.563655 6.355885 37 6 0 -1.469747 0.605474 5.771072 38 6 0 -1.488548 0.715524 4.435840 39 1 0 -1.699773 1.699464 3.984770 40 8 0 -1.679330 1.573411 6.700873 41 6 0 -1.436157 0.947181 7.965619 42 8 0 -1.227841 -0.445892 7.708620 43 1 0 -2.319677 1.082924 8.637666 44 1 0 -0.513252 1.383233 8.424638 45 1 0 -0.696998 -2.604511 6.100338 46 1 0 -0.720196 -2.426588 3.671766 47 1 0 -1.949708 0.602888 1.891761 48 1 0 -0.858581 0.645102 -0.309609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.461860 0.000000 3 C 2.460579 1.386255 0.000000 4 C 2.817339 2.492320 1.524132 0.000000 5 N 2.494952 2.854584 2.482798 1.448077 0.000000 6 C 1.524238 2.518083 2.861486 2.443265 1.382738 7 O 2.358417 3.580717 4.054848 3.568797 2.281077 8 C 3.824727 4.281428 3.796628 2.549947 1.454305 9 H 4.619811 4.817933 4.029907 2.647081 2.125211 10 H 4.170005 4.900432 4.573631 3.274504 2.124494 11 H 4.181172 4.634291 4.262219 3.276529 2.114972 12 H 3.108858 2.938718 2.145244 1.114647 2.083084 13 H 3.872054 3.388488 2.167498 1.114600 2.111944 14 O 3.598521 2.301488 1.209055 2.340908 3.514637 15 C 2.516169 1.468504 2.488319 3.853638 4.320502 16 C 2.779651 2.352271 3.447831 4.554816 4.954565 17 C 2.462910 2.694705 3.764992 4.468586 4.660112 18 C 1.540688 2.441335 3.355111 3.588362 3.458719 19 H 2.192388 2.821519 3.301591 3.222961 3.307366 20 H 2.199134 3.404222 4.359178 4.417843 3.981478 21 C 3.765277 4.001713 5.013114 5.695811 5.921124 22 C 4.511285 4.380257 5.383546 6.339085 6.730885 23 N 4.029117 3.572342 4.568808 5.732445 6.212140 24 H 4.778032 4.092400 4.988601 6.300047 6.875735 25 C 5.829834 5.709714 6.673252 7.622671 8.041379 26 C 6.413026 6.528969 7.483225 8.241380 8.563716 27 C 5.910069 6.280551 7.221017 7.756573 7.941215 28 C 4.627502 5.112753 6.057683 6.507756 6.618831 29 H 4.534432 5.268163 6.143978 6.340676 6.293291 30 H 6.728230 7.219302 8.126328 8.531244 8.648044 31 H 7.515227 7.607428 8.544175 9.316375 9.662280 32 H 6.575429 6.274494 7.200038 8.282962 8.788126 33 C 3.891178 2.560145 2.910814 4.420370 5.225891 34 C 4.641509 3.344314 3.403324 4.770140 5.813015 35 C 5.923746 4.562605 4.397208 5.713216 6.869141 36 C 6.493665 5.071675 4.885775 6.263428 7.349001 37 C 5.985986 4.593045 4.547696 5.992798 6.890701 38 C 4.733331 3.401808 3.609153 5.111025 5.847531 39 H 4.653580 3.484606 3.836883 5.267775 5.764042 40 O 7.085018 5.722152 5.618265 6.999676 7.838260 41 C 8.149281 6.727449 6.462742 7.782839 8.782180 42 O 7.818518 6.381882 6.089748 7.399038 8.527879 43 H 9.009046 7.618781 7.467853 8.829644 9.790298 44 H 8.552853 7.117375 6.656709 7.846509 8.876085 45 H 6.669588 5.365143 5.104508 6.278330 7.524481 46 H 4.459695 3.360163 3.454471 4.623798 5.679215 47 H 2.782731 2.085581 3.223244 4.523622 4.719168 48 H 1.117665 2.071575 3.271598 3.789862 3.285439 6 7 8 9 10 6 C 0.000000 7 O 1.210132 0.000000 8 C 2.425850 2.729436 0.000000 9 H 3.367044 3.821634 1.113415 0.000000 10 H 2.715049 2.679647 1.114151 1.792793 0.000000 11 H 2.770235 2.818365 1.114110 1.797796 1.823352 12 H 2.880578 3.948466 3.069352 3.098882 3.484361 13 H 3.352646 4.380794 2.675759 2.331040 3.541389 14 O 4.045360 5.226593 4.670966 4.682903 5.538409 15 C 3.852882 4.777567 5.737659 6.259876 6.353094 16 C 4.283670 5.084505 6.395534 6.983532 6.796181 17 C 3.852891 4.512970 6.032240 6.693534 6.221150 18 C 2.572357 3.169389 4.723886 5.461412 4.792413 19 H 2.810115 3.529643 4.503647 5.081278 4.501063 20 H 2.886100 3.049017 5.048708 5.902718 4.908982 21 C 5.096366 5.642882 7.257431 7.908033 7.346880 22 C 5.970563 6.607756 8.137120 8.737872 8.361284 23 N 5.539731 6.292723 7.656039 8.218507 8.038517 24 H 6.279985 7.073220 8.325057 8.837775 8.803368 25 C 7.272518 7.860151 9.436960 10.027595 9.616890 26 C 7.747890 8.221070 9.890293 10.506915 9.924367 27 C 7.093711 7.464493 9.178010 9.825857 9.083531 28 C 5.761187 6.141028 7.841513 8.511060 7.749091 29 H 5.427661 5.676069 7.387407 8.080697 7.153119 30 H 7.794247 8.067572 9.804031 10.456662 9.599931 31 H 8.849050 9.303075 10.984920 11.591642 11.002143 32 H 8.062627 8.698859 10.213920 10.771714 10.475166 33 C 5.069571 6.095172 6.596297 6.914566 7.338263 34 C 5.804451 6.903152 7.184339 7.371665 7.874946 35 C 7.003626 8.129631 8.169052 8.228917 8.927715 36 C 7.505975 8.599294 8.581702 8.628548 9.442853 37 C 6.956134 7.971024 8.091460 8.233056 8.998041 38 C 5.757296 6.725078 7.103329 7.382675 7.961464 39 H 5.573400 6.416176 6.937224 7.305222 7.817000 40 O 7.950540 8.914181 8.930988 9.029446 9.902266 41 C 9.014764 10.048207 9.861976 9.840880 10.836197 42 O 8.771787 9.870980 9.690424 9.648077 10.594537 43 H 9.943138 10.942526 10.892334 10.910087 11.860393 44 H 9.261677 10.309372 9.838049 9.706758 10.855128 45 H 7.727928 8.876964 8.801856 8.784424 9.511652 46 H 5.641747 6.734235 7.069134 7.266115 7.634206 47 H 4.060226 4.788641 6.053418 6.685231 6.677882 48 H 2.106846 2.489356 4.464978 5.363215 4.798799 11 12 13 14 15 11 H 0.000000 12 H 4.002887 0.000000 13 H 3.321327 1.800896 0.000000 14 O 5.085815 2.877183 2.489486 0.000000 15 C 6.019655 4.193842 4.649647 2.858410 0.000000 16 C 6.820088 4.558763 5.498918 3.951545 1.506750 17 C 6.563973 4.260849 5.526832 4.537933 2.537204 18 C 5.298996 3.379152 4.701372 4.404057 3.069109 19 H 5.276731 2.694379 4.288714 4.298521 3.629241 20 H 5.561293 4.201519 5.524169 5.459667 3.985783 21 C 7.831655 5.344103 6.740105 5.678241 3.602913 22 C 8.652868 6.083101 7.309753 5.814991 3.536416 23 N 8.088801 5.658596 6.633074 4.874348 2.466016 24 H 8.698710 6.316507 7.104312 5.073426 2.758204 25 C 9.973528 7.298103 8.577026 7.027048 4.795468 26 C 10.488663 7.789027 9.237566 7.951237 5.819363 27 C 9.819887 7.225761 8.793077 7.852253 5.860066 28 C 8.480030 6.006687 7.568408 6.795998 4.894878 29 H 8.062248 5.775445 7.410588 7.007936 5.345404 30 H 10.478258 7.927237 9.569326 8.802134 6.900845 31 H 11.590866 8.838408 10.297993 8.960930 6.838667 32 H 10.711209 8.021877 9.179676 7.402809 5.174332 33 C 6.885564 4.766505 4.951663 2.609884 1.514505 34 C 7.635610 4.858555 5.232284 2.895794 2.499366 35 C 8.598791 5.821060 5.972779 3.592913 3.743766 36 C 8.861875 6.576491 6.403502 3.965635 4.210073 37 C 8.220993 6.500971 6.162804 3.743819 3.715301 38 C 7.214948 5.663766 5.456148 3.095292 2.479082 39 H 6.884846 5.973326 5.618964 3.524185 2.698245 40 O 8.936730 7.612045 7.039970 4.766300 4.907824 41 C 9.953741 8.287740 7.723106 5.460201 5.929295 42 O 9.939618 7.724724 7.403962 5.068504 5.553828 43 H 10.952411 9.329121 8.810440 6.511257 6.695363 44 H 9.904741 8.394926 7.627459 5.572379 6.516821 45 H 9.325532 6.224507 6.493129 4.288611 4.631976 46 H 7.653891 4.465335 5.195690 3.181807 2.715254 47 H 6.148159 5.014454 5.299912 3.629267 1.115189 48 H 4.580850 4.202399 4.772985 4.306081 2.654377 16 17 18 19 20 16 C 0.000000 17 C 1.342415 0.000000 18 C 2.516300 1.503007 0.000000 19 H 3.120326 2.136020 1.114379 0.000000 20 H 3.321465 2.162504 1.114792 1.811375 0.000000 21 C 2.134925 1.340278 2.580861 3.010086 2.862107 22 C 2.083189 2.151315 3.631480 4.092598 4.060291 23 N 1.269784 2.129072 3.570409 4.108202 4.228804 24 H 2.057126 3.141172 4.526776 5.053206 5.223576 25 C 3.394444 3.428788 4.858788 5.249243 5.155991 26 C 4.335074 3.975923 5.209701 5.501184 5.288099 27 C 4.360128 3.600798 4.537813 4.749155 4.431362 28 C 3.458903 2.447459 3.212413 3.450454 3.113716 29 H 4.045797 2.808491 3.029582 3.131713 2.665047 30 H 5.412847 4.543940 5.285366 5.407681 5.022704 31 H 5.376747 5.078228 6.306862 6.570678 6.347132 32 H 3.940908 4.275844 5.758853 6.169365 6.132397 33 C 2.516400 3.720989 4.402467 4.741655 5.397257 34 C 2.931866 4.004477 4.817572 4.909062 5.867629 35 C 4.235020 5.323868 6.146527 6.171827 7.204968 36 C 4.997174 6.202541 6.966334 7.106693 8.007697 37 C 4.774347 6.033046 6.693482 6.995895 7.680035 38 C 3.684139 4.920678 5.509532 5.921652 6.452343 39 H 4.030391 5.201635 5.643497 6.192685 6.483251 40 O 6.037277 7.308042 7.920552 8.260295 8.877657 41 C 6.927576 8.186224 8.863051 9.079045 9.874350 42 O 6.339217 7.547501 8.316012 8.421693 9.363047 43 H 7.608069 8.908201 9.687402 9.963799 10.666863 44 H 7.619195 8.821410 9.355919 9.496890 10.390503 45 H 4.897137 5.856847 6.712201 6.598811 7.770078 46 H 2.648307 3.451389 4.306559 4.245873 5.347314 47 H 2.101421 3.070939 3.547011 4.326842 4.255062 48 H 2.932180 2.762026 2.158769 3.091396 2.448283 21 22 23 24 25 21 C 0.000000 22 C 1.341626 0.000000 23 N 2.118429 1.269152 0.000000 24 H 3.133215 2.059350 1.049555 0.000000 25 C 2.335856 1.338546 2.366320 2.741674 0.000000 26 C 2.660987 2.296418 3.523041 4.051131 1.344258 27 C 2.296456 2.660455 3.911133 4.690924 2.341375 28 C 1.338142 2.335377 3.384321 4.343394 2.730970 29 H 2.130298 3.340873 4.247958 5.260747 3.834071 30 H 3.302417 3.763945 5.013542 5.788883 3.335819 31 H 3.765042 3.302907 4.463729 4.837992 2.118548 32 H 3.339363 2.127586 2.726252 2.669493 1.103243 33 C 4.563158 4.156340 2.949125 2.757381 5.228754 34 C 4.609808 4.101168 3.064346 2.823292 5.007552 35 C 5.826191 5.175886 4.177258 3.702200 5.888184 36 C 6.802271 6.103567 4.979407 4.361509 6.826913 37 C 6.782597 6.153446 4.920661 4.330308 7.004642 38 C 5.782514 5.293428 4.034036 3.623944 6.292795 39 H 6.151243 5.752853 4.502645 4.163278 6.800250 40 O 8.071174 7.405781 6.161955 5.500072 8.208430 41 C 8.852138 8.112514 6.929884 6.208401 8.797772 42 O 8.097619 7.331527 6.240366 5.539482 7.942581 43 H 9.481037 8.628751 7.469135 6.644120 9.195834 44 H 9.578444 8.938537 7.751190 7.110738 9.693671 45 H 6.201807 5.532841 4.714524 4.270819 6.084498 46 H 3.917653 3.530515 2.753392 2.799236 4.420393 47 H 4.070968 3.946046 2.878855 3.042644 5.144178 48 H 3.951934 4.584942 4.072221 4.753062 5.861035 26 27 28 29 30 26 C 0.000000 27 C 1.345992 0.000000 28 C 2.342067 1.344830 0.000000 29 H 3.346876 2.134326 1.103103 0.000000 30 H 2.119293 1.103577 2.118674 2.457388 0.000000 31 H 1.104149 2.120042 3.337199 4.249000 2.432764 32 H 2.137029 3.348396 3.834196 4.937294 4.250703 33 C 6.400160 6.672727 5.878858 6.457464 7.747717 34 C 6.146934 6.499358 5.839561 6.477942 7.547427 35 C 7.058577 7.551023 7.017374 7.703557 8.585479 36 C 8.073293 8.616186 8.060323 8.752193 9.681561 37 C 8.282066 8.761543 8.101437 8.748937 9.852641 38 C 7.529239 7.882020 7.115082 7.700579 8.970545 39 H 8.013765 8.305097 7.476027 8.000723 9.384701 40 O 9.512649 10.041302 9.398990 10.051182 11.138698 41 C 10.093926 10.699924 10.146278 10.838804 11.782346 42 O 9.194567 9.819184 9.335646 10.054312 10.874082 43 H 10.514616 11.227329 10.769651 11.527900 12.311400 44 H 10.964734 11.494759 10.867110 11.491329 12.568266 45 H 7.169811 7.700922 7.281057 7.980348 8.679979 46 H 5.426964 5.688470 5.041541 5.657625 6.692464 47 H 6.187780 6.267845 5.337918 5.791478 7.304025 48 H 6.480038 6.046415 4.831370 4.808794 6.876956 31 32 33 34 35 31 H 0.000000 32 H 2.461966 0.000000 33 C 7.320321 5.345841 0.000000 34 C 6.992955 5.058404 1.348116 0.000000 35 C 7.790772 5.738602 2.348791 1.343527 0.000000 36 C 8.794791 6.582123 2.695607 2.310192 1.339188 37 C 9.072113 6.819418 2.327048 2.661033 2.318115 38 C 8.405188 6.267998 1.347620 2.317099 2.694784 39 H 8.915634 6.818039 2.137370 3.330262 3.797139 40 O 10.265849 7.939082 3.625475 4.008366 3.477539 41 C 10.772301 8.437593 4.497600 4.473674 3.536160 42 O 9.837126 7.581888 4.041556 3.612933 2.432020 43 H 11.115718 8.716840 5.286457 5.267070 4.301356 44 H 11.680620 9.397731 5.120674 5.093143 4.154292 45 H 7.813468 5.891551 3.351648 2.132820 1.102653 46 H 6.286969 4.618805 2.127605 1.102616 2.103744 47 H 7.180358 5.459822 2.141504 3.350302 4.463686 48 H 7.558008 6.555463 4.122134 5.076561 6.350410 36 37 38 39 40 36 C 0.000000 37 C 1.333719 0.000000 38 C 2.324459 1.339892 0.000000 39 H 3.314877 2.107274 1.102823 0.000000 40 O 2.216030 1.358440 2.429557 2.719103 0.000000 41 C 2.219723 2.221244 3.537761 4.059874 1.432089 42 O 1.358038 2.217651 3.482520 4.323462 2.301517 43 H 3.026487 3.027821 4.298966 4.734326 2.098045 44 H 2.923870 2.925953 4.160234 4.606545 2.089801 45 H 2.118667 3.318065 3.797333 4.899529 4.333665 46 H 3.303077 3.763284 3.323708 4.252276 5.108368 47 H 4.673692 3.908891 2.587990 2.376055 4.913510 48 H 6.783074 6.111446 4.787598 4.501219 7.119146 41 42 43 44 45 41 C 0.000000 42 O 1.431816 0.000000 43 H 1.118339 2.095832 0.000000 44 H 1.119194 2.090220 1.843567 0.000000 45 H 4.079233 2.743720 4.761124 4.619333 0.000000 46 H 5.507457 4.525157 6.287700 6.094863 2.435191 47 H 6.105246 5.954568 6.773076 6.734303 5.437722 48 H 8.300858 8.100531 9.076355 8.772181 7.188429 46 47 48 46 H 0.000000 47 H 3.722613 0.000000 48 H 5.030485 2.457309 0.000000 Stoichiometry C22H19N3O4 Framework group C1[X(C22H19N3O4)] Deg. of freedom 138 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 1.870574 1.541808 -0.730142 2 7 0 0.480001 1.297573 -0.351075 3 6 0 -0.116480 2.099288 0.609741 4 6 0 0.743328 3.166538 1.276588 5 7 0 1.704413 3.771068 0.377820 6 6 0 2.338651 2.982944 -0.564819 7 8 0 3.244423 3.384111 -1.259845 8 6 0 2.131729 5.156442 0.492460 9 1 0 1.613384 5.665841 1.335980 10 1 0 3.226025 5.220026 0.691971 11 1 0 1.884768 5.712918 -0.440591 12 1 0 1.305675 2.680245 2.107084 13 1 0 0.085803 3.948114 1.722833 14 8 0 -1.255177 1.979807 0.998208 15 6 0 -0.165241 0.066082 -0.823935 16 6 0 0.825225 -1.024044 -0.506292 17 6 0 2.107595 -0.841009 -0.154006 18 6 0 2.765842 0.504138 -0.026256 19 1 0 2.862799 0.748490 1.056671 20 1 0 3.783502 0.485954 -0.481008 21 6 0 2.605466 -2.071018 0.034532 22 6 0 1.608683 -2.932686 -0.218278 23 7 0 0.575398 -2.268611 -0.537764 24 1 0 -0.356424 -2.685172 -0.782204 25 6 0 1.789840 -4.254807 -0.113939 26 6 0 3.005662 -4.692342 0.256694 27 6 0 4.006575 -3.828023 0.507331 28 6 0 3.819332 -2.500744 0.398525 29 1 0 4.638319 -1.791772 0.606983 30 1 0 4.995366 -4.214727 0.808386 31 1 0 3.185652 -5.776980 0.358229 32 1 0 0.965152 -4.958059 -0.320024 33 6 0 -1.561560 -0.247042 -0.327978 34 6 0 -1.768517 -0.866342 0.851451 35 6 0 -3.007277 -1.143169 1.291799 36 6 0 -4.056030 -0.789581 0.537798 37 6 0 -3.868301 -0.156861 -0.621180 38 6 0 -2.632607 0.121204 -1.058274 39 1 0 -2.513222 0.655448 -2.015640 40 8 0 -5.057490 0.137855 -1.207977 41 6 0 -6.058698 -0.282974 -0.274508 42 8 0 -5.379745 -0.958597 0.789753 43 1 0 -6.778105 -0.980409 -0.771216 44 1 0 -6.588071 0.615221 0.132438 45 1 0 -3.167529 -1.645431 2.260249 46 1 0 -0.912729 -1.145325 1.488285 47 1 0 -0.198388 0.125350 -1.937054 48 1 0 1.930515 1.347851 -1.829216 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1972541 0.1414733 0.0888247 Standard basis: 6-31G(d) (6D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 888 primitive gaussians, 473 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2775.9732482967 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 473 RedAO= T EigKep= 2.17D-04 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1314.83830805 A.U. after 16 cycles NFock= 16 Conv=0.38D-08 -V/T= 2.0071 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19433 -19.19345 -19.11644 -19.11362 -14.37845 Alpha occ. eigenvalues -- -14.37190 -14.37188 -10.31322 -10.29276 -10.28926 Alpha occ. eigenvalues -- -10.25038 -10.24343 -10.24177 -10.23814 -10.23711 Alpha occ. eigenvalues -- -10.22823 -10.20506 -10.20045 -10.19208 -10.18991 Alpha occ. eigenvalues -- -10.18602 -10.18573 -10.18081 -10.17156 -10.16557 Alpha occ. eigenvalues -- -10.16477 -10.16136 -10.15879 -10.15115 -1.13628 Alpha occ. eigenvalues -- -1.05118 -1.04655 -1.04070 -1.04038 -0.95802 Alpha occ. eigenvalues -- -0.93815 -0.89055 -0.86480 -0.81862 -0.80843 Alpha occ. eigenvalues -- -0.76902 -0.76563 -0.75909 -0.75004 -0.73240 Alpha occ. eigenvalues -- -0.70533 -0.69679 -0.67590 -0.65794 -0.63726 Alpha occ. eigenvalues -- -0.63095 -0.62874 -0.59031 -0.58346 -0.57055 Alpha occ. eigenvalues -- -0.55116 -0.53548 -0.53145 -0.52444 -0.52101 Alpha occ. eigenvalues -- -0.51116 -0.50572 -0.49434 -0.49005 -0.48131 Alpha occ. eigenvalues -- -0.47399 -0.45807 -0.45531 -0.45128 -0.44428 Alpha occ. eigenvalues -- -0.43932 -0.43655 -0.42872 -0.42518 -0.42222 Alpha occ. eigenvalues -- -0.41667 -0.41501 -0.40867 -0.40384 -0.40136 Alpha occ. eigenvalues -- -0.39641 -0.38811 -0.38085 -0.37522 -0.37316 Alpha occ. eigenvalues -- -0.37014 -0.36351 -0.35247 -0.35016 -0.34305 Alpha occ. eigenvalues -- -0.34076 -0.33001 -0.32687 -0.28065 -0.26882 Alpha occ. eigenvalues -- -0.26091 -0.25251 -0.24180 -0.23293 -0.22468 Alpha occ. eigenvalues -- -0.20626 -0.19535 Alpha virt. eigenvalues -- 0.00130 0.00525 0.01126 0.01635 0.02345 Alpha virt. eigenvalues -- 0.05148 0.06918 0.07242 0.08524 0.09567 Alpha virt. eigenvalues -- 0.10097 0.10253 0.10371 0.10657 0.11028 Alpha virt. eigenvalues -- 0.11714 0.13322 0.13855 0.14646 0.14881 Alpha virt. eigenvalues -- 0.15438 0.15752 0.16370 0.16434 0.16803 Alpha virt. eigenvalues -- 0.17198 0.17349 0.18528 0.18788 0.19376 Alpha virt. eigenvalues -- 0.19990 0.20285 0.20943 0.22434 0.23280 Alpha virt. eigenvalues -- 0.23379 0.24399 0.25626 0.26037 0.28429 Alpha virt. eigenvalues -- 0.29787 0.30728 0.31366 0.31760 0.32259 Alpha virt. eigenvalues -- 0.32864 0.33592 0.35339 0.36808 0.36871 Alpha virt. eigenvalues -- 0.37666 0.38234 0.39305 0.40550 0.41435 Alpha virt. eigenvalues -- 0.43075 0.45543 0.47047 0.48516 0.49229 Alpha virt. eigenvalues -- 0.49497 0.50045 0.50242 0.50686 0.50967 Alpha virt. eigenvalues -- 0.52033 0.52418 0.52568 0.52870 0.53485 Alpha virt. eigenvalues -- 0.55153 0.55535 0.55874 0.56335 0.57222 Alpha virt. eigenvalues -- 0.58286 0.58841 0.59210 0.59314 0.59936 Alpha virt. eigenvalues -- 0.60138 0.60596 0.61548 0.61799 0.62073 Alpha virt. eigenvalues -- 0.62987 0.63209 0.63885 0.64074 0.64902 Alpha virt. eigenvalues -- 0.65560 0.65755 0.66173 0.66984 0.67258 Alpha virt. eigenvalues -- 0.67676 0.68833 0.69102 0.70069 0.71035 Alpha virt. eigenvalues -- 0.71728 0.73027 0.73229 0.73975 0.75309 Alpha virt. eigenvalues -- 0.76545 0.76772 0.77490 0.77927 0.78806 Alpha virt. eigenvalues -- 0.79172 0.79494 0.80053 0.80890 0.81349 Alpha virt. eigenvalues -- 0.81818 0.82167 0.82378 0.83199 0.83959 Alpha virt. eigenvalues -- 0.84147 0.84417 0.84937 0.85266 0.86269 Alpha virt. eigenvalues -- 0.86795 0.87153 0.87338 0.88033 0.88537 Alpha virt. eigenvalues -- 0.89013 0.89371 0.89772 0.91233 0.92367 Alpha virt. eigenvalues -- 0.92629 0.94192 0.95040 0.95555 0.96094 Alpha virt. eigenvalues -- 0.96847 0.98899 0.99081 0.99591 1.00720 Alpha virt. eigenvalues -- 1.01126 1.02208 1.03366 1.04269 1.04412 Alpha virt. eigenvalues -- 1.04704 1.05706 1.06373 1.07331 1.08270 Alpha virt. eigenvalues -- 1.10518 1.10703 1.11667 1.14177 1.14594 Alpha virt. eigenvalues -- 1.15483 1.17689 1.18627 1.19852 1.20425 Alpha virt. eigenvalues -- 1.21051 1.21861 1.23003 1.24015 1.25786 Alpha virt. eigenvalues -- 1.26125 1.26595 1.27411 1.30304 1.31545 Alpha virt. eigenvalues -- 1.32935 1.34147 1.34797 1.35176 1.36133 Alpha virt. eigenvalues -- 1.37430 1.37748 1.39022 1.39607 1.40524 Alpha virt. eigenvalues -- 1.41553 1.43211 1.44392 1.46600 1.47527 Alpha virt. eigenvalues -- 1.47873 1.48102 1.48613 1.49579 1.50218 Alpha virt. eigenvalues -- 1.51355 1.51659 1.52418 1.52740 1.54788 Alpha virt. eigenvalues -- 1.56194 1.57181 1.59059 1.61227 1.63417 Alpha virt. eigenvalues -- 1.65759 1.68356 1.68605 1.71562 1.72653 Alpha virt. eigenvalues -- 1.74490 1.74995 1.75130 1.75868 1.77003 Alpha virt. eigenvalues -- 1.78068 1.79033 1.79456 1.81078 1.82520 Alpha virt. eigenvalues -- 1.83163 1.83975 1.84956 1.86255 1.87506 Alpha virt. eigenvalues -- 1.87945 1.88877 1.89618 1.89812 1.90651 Alpha virt. eigenvalues -- 1.90901 1.92042 1.92210 1.92715 1.93648 Alpha virt. eigenvalues -- 1.94100 1.95021 1.95953 1.96395 1.96885 Alpha virt. eigenvalues -- 1.97432 1.97922 1.98501 1.99113 2.00070 Alpha virt. eigenvalues -- 2.01619 2.02942 2.04127 2.05049 2.05913 Alpha virt. eigenvalues -- 2.06378 2.06624 2.08678 2.09544 2.10676 Alpha virt. eigenvalues -- 2.11483 2.11656 2.12692 2.13909 2.15316 Alpha 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0.000000 14 O 0.000000 0.000000 -0.010036 0.000305 -0.000874 0.000591 15 C 0.000000 0.000003 0.330829 -0.072545 0.008209 0.000792 16 C -0.000002 0.000018 -0.029608 -0.008233 0.000314 -0.000019 17 C 0.000036 -0.000641 0.002624 0.002093 0.000006 -0.000001 18 C 0.000000 0.000004 -0.000434 -0.000020 0.000001 0.000000 19 H 0.000000 0.000000 0.000074 0.000001 0.000000 0.000000 20 H 0.000000 0.000000 -0.000009 0.000001 0.000000 0.000000 21 C 0.001762 0.006043 -0.000423 -0.000494 -0.000002 0.000000 22 C 0.002403 -0.038697 0.001246 0.001135 -0.000026 -0.000001 23 N -0.000193 -0.007845 -0.000142 -0.009519 -0.000256 0.000012 24 H -0.000007 0.004603 0.008971 0.007120 -0.000085 -0.000092 25 C -0.039923 0.335294 0.000026 0.000019 -0.000001 0.000000 26 C 0.353523 -0.040012 -0.000001 -0.000002 0.000000 0.000000 27 C -0.041569 0.004883 0.000000 0.000000 0.000000 0.000000 28 C 0.005118 0.001338 0.000003 -0.000005 0.000000 0.000000 29 H -0.000230 0.000029 0.000000 0.000000 0.000000 0.000000 30 H -0.007448 -0.000224 0.000000 0.000000 0.000000 0.000000 31 H 0.621093 -0.007002 0.000000 0.000000 0.000000 0.000000 32 H -0.007002 0.632554 -0.000002 -0.000001 0.000000 0.000000 33 C 0.000000 -0.000002 4.661595 0.546705 -0.010249 -0.046645 34 C 0.000000 -0.000001 0.546705 5.013912 0.498577 -0.004728 35 C 0.000000 0.000000 -0.010249 0.498577 5.011564 0.516817 36 C 0.000000 0.000000 -0.046645 -0.004728 0.516817 4.671620 37 C 0.000000 0.000000 0.018791 -0.063426 -0.025996 0.445248 38 C 0.000000 0.000000 0.498358 -0.056981 -0.067969 -0.038861 39 H 0.000000 0.000000 -0.049753 0.007342 0.000243 0.007414 40 O 0.000000 0.000000 0.002628 0.000260 0.009279 -0.048878 41 C 0.000000 0.000000 0.000033 -0.000099 0.005815 -0.061292 42 O 0.000000 0.000000 -0.000051 0.003909 -0.059944 0.232154 43 H 0.000000 0.000000 0.000005 0.000004 -0.000134 0.002689 44 H 0.000000 0.000000 -0.000014 -0.000002 0.000152 0.004290 45 H 0.000000 0.000000 0.003722 -0.039384 0.344173 -0.037711 46 H 0.000000 0.000003 -0.044564 0.355280 -0.040978 0.004488 47 H 0.000000 0.000000 -0.040996 0.007688 -0.000139 -0.000031 48 H 0.000000 0.000000 0.000282 0.000020 0.000000 0.000000 37 38 39 40 41 42 1 C 0.000002 -0.000136 -0.000051 0.000000 0.000000 0.000000 2 N -0.000048 0.001340 0.000250 0.000000 0.000000 0.000000 3 C -0.000197 0.000519 0.000194 0.000000 0.000000 0.000000 4 C -0.000005 -0.000022 -0.000002 0.000000 0.000000 0.000000 5 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O -0.001608 0.000810 0.000043 -0.000002 -0.000001 -0.000001 15 C 0.007033 -0.031909 -0.010972 -0.000054 0.000003 0.000000 16 C -0.000327 0.003597 0.000428 0.000000 0.000000 0.000000 17 C 0.000000 -0.000445 0.000003 0.000000 0.000000 0.000000 18 C 0.000000 0.000012 0.000002 0.000000 0.000000 0.000000 19 H 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000013 -0.000001 0.000000 0.000000 0.000000 22 C -0.000003 0.000025 0.000001 0.000000 0.000000 0.000000 23 N -0.000028 0.001095 -0.000003 0.000000 0.000000 0.000000 24 H -0.000106 -0.000129 -0.000007 0.000000 0.000000 0.000000 25 C 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 26 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 C 0.018791 0.498358 -0.049753 0.002628 0.000033 -0.000051 34 C -0.063426 -0.056981 0.007342 0.000260 -0.000099 0.003909 35 C -0.025996 -0.067969 0.000243 0.009279 0.005815 -0.059944 36 C 0.445248 -0.038861 0.007414 -0.048878 -0.061292 0.232154 37 C 4.696973 0.473082 -0.038611 0.227132 -0.059526 -0.047512 38 C 0.473082 5.167866 0.340796 -0.053764 0.005781 0.009922 39 H -0.038611 0.340796 0.604561 -0.001916 -0.000359 -0.000073 40 O 0.227132 -0.053764 -0.001916 8.266633 0.266571 -0.052939 41 C -0.059526 0.005781 -0.000359 0.266571 4.668077 0.265095 42 O -0.047512 0.009922 -0.000073 -0.052939 0.265095 8.262182 43 H 0.002979 -0.000095 0.000000 -0.035719 0.363219 -0.035748 44 H 0.004025 0.000121 0.000005 -0.043289 0.359828 -0.043002 45 H 0.006913 0.000803 0.000025 -0.000074 -0.000333 -0.002105 46 H 0.000638 0.007270 -0.000194 0.000002 0.000004 -0.000052 47 H 0.000403 -0.010393 0.006605 -0.000001 0.000000 0.000000 48 H 0.000000 -0.000026 -0.000002 0.000000 0.000000 0.000000 43 44 45 46 47 48 1 C 0.000000 0.000000 0.000000 -0.000086 -0.003608 0.368051 2 N 0.000000 0.000000 0.000000 0.000644 -0.055200 -0.056408 3 C 0.000000 0.000000 0.000001 0.000684 0.002508 0.000790 4 C 0.000000 0.000000 0.000000 -0.000031 -0.000177 0.000300 5 N 0.000000 0.000000 0.000000 0.000000 0.000021 0.003614 6 C 0.000000 0.000000 0.000000 0.000000 -0.000316 -0.023646 7 O 0.000000 0.000000 0.000000 0.000000 -0.000011 0.000846 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000192 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000002 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000013 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000032 12 H 0.000000 0.000000 0.000000 0.000007 -0.000002 -0.000073 13 H 0.000000 0.000000 0.000000 0.000000 0.000006 0.000036 14 O 0.000000 0.000000 -0.000014 -0.000229 0.000092 -0.000068 15 C 0.000000 0.000000 -0.000216 -0.011165 0.364387 0.002668 16 C 0.000000 0.000000 0.000022 0.007397 -0.066357 -0.004704 17 C 0.000000 0.000000 0.000001 -0.000636 -0.001713 -0.002475 18 C 0.000000 0.000000 0.000000 0.000015 0.000209 -0.047729 19 H 0.000000 0.000000 0.000000 -0.000012 -0.000049 0.005519 20 H 0.000000 0.000000 0.000000 0.000001 0.000175 -0.002363 21 C 0.000000 0.000000 0.000000 0.000148 -0.000314 -0.000294 22 C 0.000000 0.000000 -0.000003 0.000369 -0.000072 0.000029 23 N 0.000000 0.000000 0.000000 -0.000642 -0.000523 -0.000276 24 H 0.000000 0.000000 -0.000005 -0.000450 0.000465 -0.000001 25 C 0.000000 0.000000 0.000000 0.000003 0.000012 0.000001 26 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 -0.000009 0.000007 -0.000017 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000002 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000003 0.000000 0.000000 33 C 0.000005 -0.000014 0.003722 -0.044564 -0.040996 0.000282 34 C 0.000004 -0.000002 -0.039384 0.355280 0.007688 0.000020 35 C -0.000134 0.000152 0.344173 -0.040978 -0.000139 0.000000 36 C 0.002689 0.004290 -0.037711 0.004488 -0.000031 0.000000 37 C 0.002979 0.004025 0.006913 0.000638 0.000403 0.000000 38 C -0.000095 0.000121 0.000803 0.007270 -0.010393 -0.000026 39 H 0.000000 0.000005 0.000025 -0.000194 0.006605 -0.000002 40 O -0.035719 -0.043289 -0.000074 0.000002 -0.000001 0.000000 41 C 0.363219 0.359828 -0.000333 0.000004 0.000000 0.000000 42 O -0.035748 -0.043002 -0.002105 -0.000052 0.000000 0.000000 43 H 0.607468 -0.063827 0.000000 0.000000 0.000000 0.000000 44 H -0.063827 0.625058 0.000004 0.000000 0.000000 0.000000 45 H 0.000000 0.000004 0.592190 -0.007152 0.000003 0.000000 46 H 0.000000 0.000000 -0.007152 0.590732 0.000255 0.000002 47 H 0.000000 0.000000 0.000003 0.000255 0.637741 0.007576 48 H 0.000000 0.000000 0.000000 0.000002 0.007576 0.572053 Mulliken charges: 1 1 C -0.086496 2 N -0.451660 3 C 0.590552 4 C -0.226174 5 N -0.429092 6 C 0.605486 7 O -0.511582 8 C -0.307883 9 H 0.152439 10 H 0.177329 11 H 0.175430 12 H 0.171008 13 H 0.186529 14 O -0.497891 15 C -0.080284 16 C 0.247990 17 C 0.055222 18 C -0.331710 19 H 0.142835 20 H 0.166246 21 C 0.109425 22 C 0.362549 23 N -0.736426 24 H 0.326099 25 C -0.192487 26 C -0.141401 27 C -0.148810 28 C -0.218513 29 H 0.116066 30 H 0.110319 31 H 0.112439 32 H 0.109652 33 C 0.187569 34 C -0.186899 35 C -0.188455 36 C 0.352149 37 C 0.354172 38 C -0.250679 39 H 0.134033 40 O -0.535868 41 C 0.187185 42 O -0.531836 43 H 0.159158 44 H 0.156651 45 H 0.139139 46 H 0.138256 47 H 0.151751 48 H 0.176466 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.089970 2 N -0.451660 3 C 0.590552 4 C 0.131362 5 N -0.429092 6 C 0.605486 7 O -0.511582 8 C 0.197315 14 O -0.497891 15 C 0.071467 16 C 0.247990 17 C 0.055222 18 C -0.022629 21 C 0.109425 22 C 0.362549 23 N -0.410328 25 C -0.082835 26 C -0.028962 27 C -0.038491 28 C -0.102447 33 C 0.187569 34 C -0.048643 35 C -0.049316 36 C 0.352149 37 C 0.354172 38 C -0.116645 40 O -0.535868 41 C 0.502995 42 O -0.531836 Electronic spatial extent (au): = 11715.6124 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5390 Y= -0.5233 Z= 0.7494 Tot= 2.6985 Quadrupole moment (field-independent basis, Debye-Ang): XX= -163.9134 YY= -156.1500 ZZ= -165.0940 XY= 2.6506 XZ= 11.5032 YZ= 9.7812 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1943 YY= 5.5692 ZZ= -3.3749 XY= 2.6506 XZ= 11.5032 YZ= 9.7812 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -171.9276 YYY= 63.1997 ZZZ= 1.9658 XYY= -29.5613 XXY= -20.6528 XXZ= 18.8303 XZZ= -13.4789 YZZ= 11.5828 YYZ= 33.9012 XYZ= 21.9105 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7572.1108 YYYY= -5733.4110 ZZZZ= -728.6033 XXXY= -98.4565 XXXZ= 203.0044 YYYX= 89.1388 YYYZ= 165.0786 ZZZX= -15.3412 ZZZY= 9.4284 XXYY= -2593.9080 XXZZ= -1641.5226 YYZZ= -1194.9847 XXYZ= 105.1988 YYXZ= 137.2024 ZZXY= 36.0757 N-N= 2.775973248297D+03 E-N=-8.613965539821D+03 KE= 1.305523571954D+03 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 -0.021158906 0.002291791 0.000985475 2 7 0.037558994 0.010038236 0.017299524 3 6 -0.005731095 0.000164174 -0.011666573 4 6 0.010973918 -0.007726167 -0.008783328 5 7 -0.017575152 0.005501254 -0.009957010 6 6 0.014013784 -0.005259002 0.021814381 7 8 0.000280772 0.009870353 -0.022258902 8 6 0.014665069 0.004380550 -0.004283695 9 1 -0.013030763 -0.000614792 -0.003650122 10 1 -0.004186988 0.007483450 0.009206661 11 1 0.002142459 -0.011942700 -0.002805645 12 1 0.001066976 0.004510735 0.008076462 13 1 -0.014950370 -0.003881251 -0.005789781 14 8 0.004612320 0.001024619 0.022160359 15 6 -0.018854803 0.002906965 -0.016903787 16 6 0.087306221 0.087892777 -0.002513579 17 6 0.066669527 0.058412851 -0.021381483 18 6 0.001276382 -0.009671468 -0.007000269 19 1 -0.003855833 0.006888841 -0.006191024 20 1 0.006628238 0.001044187 0.010364788 21 6 0.017656661 -0.014051226 -0.039359384 22 6 -0.049060702 -0.065647976 -0.016054388 23 7 -0.087333542 0.040351296 0.150171834 24 1 0.015842282 -0.005932747 -0.024227622 25 6 -0.051779726 -0.016621175 0.047425438 26 6 -0.053051914 -0.046766401 0.014227835 27 6 0.008995048 -0.042628961 -0.059998532 28 6 0.030218225 -0.018827674 -0.059679270 29 1 -0.006287563 -0.000228284 0.007441290 30 1 0.000181486 0.006353064 0.006962569 31 1 0.006627736 0.007726854 -0.000089815 32 1 0.005071483 -0.000133936 -0.006857263 33 6 0.003919705 0.001493277 -0.048010948 34 6 0.009246238 -0.054604429 -0.038756571 35 6 0.013965821 -0.062135350 0.040866357 36 6 0.005336277 -0.012957366 0.035858644 37 6 -0.006337584 0.034781187 0.007960502 38 6 -0.021124136 0.071462156 -0.021499796 39 1 0.001951217 -0.008594629 0.002883795 40 8 -0.004660081 0.013104556 0.012279439 41 6 0.001191349 0.005739041 0.010379961 42 8 -0.001649520 0.000722662 0.017245618 43 1 0.011115291 -0.001549311 -0.008465584 44 1 -0.010968115 -0.004532513 -0.004064800 45 1 -0.002188267 0.008709220 -0.004534681 46 1 -0.001980799 0.008815554 0.004856307 47 1 0.006922085 -0.000511476 0.005266918 48 1 0.010330294 -0.006850816 0.001049692 ------------------------------------------------------------------- Cartesian Forces: Max 0.150171834 RMS 0.028463313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.132631892 RMS 0.019260310 Search for a local minimum. Step number 1 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00574 0.00603 0.00847 0.00954 0.00973 Eigenvalues --- 0.01088 0.01120 0.01312 0.01397 0.01435 Eigenvalues --- 0.01472 0.01776 0.01884 0.01987 0.02244 Eigenvalues --- 0.02557 0.02720 0.02788 0.02806 0.02810 Eigenvalues --- 0.02814 0.02816 0.02819 0.02836 0.02856 Eigenvalues --- 0.02863 0.02864 0.02866 0.02867 0.02885 Eigenvalues --- 0.03060 0.03097 0.03419 0.03561 0.03873 Eigenvalues --- 0.04742 0.04866 0.05209 0.05560 0.05772 Eigenvalues --- 0.06682 0.06920 0.07367 0.07459 0.07578 Eigenvalues --- 0.07622 0.08754 0.09089 0.10017 0.10082 Eigenvalues --- 0.11109 0.11639 0.11899 0.13685 0.15749 Eigenvalues --- 0.15998 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18987 0.20456 0.22000 0.22041 Eigenvalues --- 0.22439 0.22601 0.23495 0.23648 0.23794 Eigenvalues --- 0.23840 0.24155 0.24589 0.24622 0.24899 Eigenvalues --- 0.24949 0.24966 0.24992 0.24999 0.25000 Eigenvalues --- 0.27802 0.28688 0.29615 0.30699 0.30902 Eigenvalues --- 0.30917 0.31646 0.31733 0.31802 0.32057 Eigenvalues --- 0.32098 0.32113 0.32118 0.32141 0.32164 Eigenvalues --- 0.32169 0.32241 0.33227 0.33238 0.33290 Eigenvalues --- 0.33326 0.33341 0.33372 0.33390 0.33394 Eigenvalues --- 0.34847 0.37176 0.37687 0.37757 0.39592 Eigenvalues --- 0.39938 0.44532 0.44985 0.48315 0.48531 Eigenvalues --- 0.49698 0.49757 0.50426 0.50763 0.52695 Eigenvalues --- 0.52759 0.55677 0.55978 0.56028 0.56145 Eigenvalues --- 0.56785 0.56949 0.57125 0.57325 0.70834 Eigenvalues --- 0.73748 0.99893 1.00402 RFO step: Lambda=-1.47889436D-01 EMin= 5.74073064D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.664 Iteration 1 RMS(Cart)= 0.05247163 RMS(Int)= 0.00025542 Iteration 2 RMS(Cart)= 0.00053688 RMS(Int)= 0.00005441 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00005441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76252 0.01490 0.00000 0.01752 0.01760 2.78012 R2 2.88039 0.00341 0.00000 0.00394 0.00389 2.88428 R3 2.91148 0.00599 0.00000 0.00645 0.00647 2.91795 R4 2.11208 -0.01218 0.00000 -0.01736 -0.01736 2.09472 R5 2.61964 -0.00344 0.00000 -0.00366 -0.00364 2.61600 R6 2.77507 0.01639 0.00000 0.02173 0.02179 2.79686 R7 2.88019 0.00240 0.00000 0.00346 0.00348 2.88368 R8 2.28478 0.02249 0.00000 0.01296 0.01296 2.29775 R9 2.73647 0.00474 0.00000 0.00704 0.00708 2.74355 R10 2.10638 -0.00587 0.00000 -0.00832 -0.00832 2.09806 R11 2.10629 -0.01593 0.00000 -0.02255 -0.02255 2.08374 R12 2.61300 -0.01935 0.00000 -0.02027 -0.02028 2.59272 R13 2.74824 0.00000 0.00000 0.00000 0.00000 2.74824 R14 2.28682 0.02423 0.00000 0.01403 0.01403 2.30084 R15 2.10405 -0.01266 0.00000 -0.01787 -0.01787 2.08618 R16 2.10544 -0.01204 0.00000 -0.01703 -0.01703 2.08841 R17 2.10536 -0.01183 0.00000 -0.01673 -0.01673 2.08863 R18 2.84734 0.00807 0.00000 0.01429 0.01425 2.86160 R19 2.86200 0.00691 0.00000 0.01003 0.01003 2.87203 R20 2.10740 -0.00587 0.00000 -0.00831 -0.00831 2.09909 R21 2.53680 0.05129 0.00000 0.04512 0.04483 2.58162 R22 2.39954 0.13131 0.00000 0.09846 0.09840 2.49795 R23 2.84027 0.00039 0.00000 0.00010 0.00004 2.84031 R24 2.53276 0.11028 0.00000 0.09589 0.09583 2.62859 R25 2.10587 -0.00793 0.00000 -0.01122 -0.01122 2.09465 R26 2.10665 -0.01164 0.00000 -0.01648 -0.01648 2.09017 R27 2.53531 0.09149 0.00000 0.08676 0.08703 2.62234 R28 2.52872 0.07775 0.00000 0.07173 0.07179 2.60051 R29 2.39835 0.13263 0.00000 0.10128 0.10145 2.49979 R30 2.52949 0.07050 0.00000 0.06574 0.06578 2.59526 R31 1.98337 -0.02950 0.00000 -0.03579 -0.03579 1.94758 R32 2.54028 0.05349 0.00000 0.04954 0.04948 2.58976 R33 2.08483 -0.00850 0.00000 -0.01173 -0.01173 2.07309 R34 2.54356 0.07091 0.00000 0.06518 0.06508 2.60864 R35 2.08654 -0.01017 0.00000 -0.01406 -0.01406 2.07248 R36 2.54136 0.05395 0.00000 0.04948 0.04944 2.59080 R37 2.08546 -0.00942 0.00000 -0.01301 -0.01301 2.07245 R38 2.08456 -0.00974 0.00000 -0.01344 -0.01344 2.07112 R39 2.54757 0.06121 0.00000 0.05768 0.05768 2.60526 R40 2.54663 0.06178 0.00000 0.05815 0.05815 2.60478 R41 2.53890 0.06106 0.00000 0.05690 0.05691 2.59581 R42 2.08364 -0.01021 0.00000 -0.01407 -0.01407 2.06957 R43 2.53070 0.05150 0.00000 0.04755 0.04755 2.57825 R44 2.08371 -0.01006 0.00000 -0.01386 -0.01386 2.06985 R45 2.52036 0.05818 0.00000 0.05567 0.05568 2.57605 R46 2.56632 0.01398 0.00000 0.01472 0.01473 2.58105 R47 2.53203 0.04767 0.00000 0.04397 0.04397 2.57600 R48 2.56708 0.01476 0.00000 0.01550 0.01550 2.58258 R49 2.08403 -0.00922 0.00000 -0.01271 -0.01271 2.07132 R50 2.70626 0.00464 0.00000 0.00251 0.00249 2.70874 R51 2.70574 0.00527 0.00000 0.00326 0.00324 2.70898 R52 2.11335 -0.01406 0.00000 -0.02006 -0.02006 2.09329 R53 2.11497 -0.01248 0.00000 -0.01784 -0.01784 2.09713 A1 2.00639 -0.00092 0.00000 0.00070 0.00074 2.00714 A2 1.89838 0.00951 0.00000 0.01703 0.01707 1.91545 A3 1.85148 0.00102 0.00000 0.00383 0.00381 1.85529 A4 1.99193 -0.00840 0.00000 -0.01453 -0.01463 1.97730 A5 1.82788 -0.00094 0.00000 -0.00594 -0.00597 1.82192 A6 1.87677 -0.00015 0.00000 -0.00115 -0.00126 1.87551 A7 2.08564 0.00212 0.00000 0.00648 0.00642 2.09206 A8 2.06527 -0.01290 0.00000 -0.03168 -0.03161 2.03366 A9 2.11661 0.01078 0.00000 0.02542 0.02542 2.14202 A10 2.05498 -0.00882 0.00000 -0.01757 -0.01754 2.03744 A11 2.17826 0.00741 0.00000 0.01375 0.01373 2.19199 A12 2.04871 0.00143 0.00000 0.00392 0.00391 2.05261 A13 1.97706 0.00487 0.00000 0.00889 0.00889 1.98596 A14 1.88084 -0.00198 0.00000 -0.00462 -0.00477 1.87607 A15 1.91070 -0.00639 0.00000 -0.01488 -0.01490 1.89579 A16 1.88571 0.00412 0.00000 0.01478 0.01476 1.90047 A17 1.92547 -0.00022 0.00000 -0.00147 -0.00148 1.92399 A18 1.88099 -0.00050 0.00000 -0.00283 -0.00290 1.87808 A19 2.08242 0.00333 0.00000 0.00451 0.00454 2.08696 A20 2.14572 -0.00368 0.00000 -0.00590 -0.00591 2.13981 A21 2.05096 0.00030 0.00000 0.00122 0.00121 2.05217 A22 2.06233 -0.00181 0.00000 -0.00695 -0.00702 2.05532 A23 2.07258 0.00370 0.00000 0.00814 0.00818 2.08076 A24 2.14827 -0.00190 0.00000 -0.00120 -0.00117 2.14710 A25 1.93773 -0.00684 0.00000 -0.01429 -0.01428 1.92345 A26 1.93593 0.00124 0.00000 0.00245 0.00245 1.93838 A27 1.92267 0.00288 0.00000 0.00597 0.00598 1.92865 A28 1.87075 0.00362 0.00000 0.00828 0.00828 1.87903 A29 1.87839 0.00265 0.00000 0.00614 0.00616 1.88455 A30 1.91684 -0.00355 0.00000 -0.00853 -0.00853 1.90831 A31 1.82349 0.00528 0.00000 0.01183 0.01187 1.83536 A32 2.06353 -0.00013 0.00000 0.00335 0.00336 2.06689 A33 1.86491 -0.00080 0.00000 -0.00500 -0.00509 1.85982 A34 1.96865 -0.00315 0.00000 -0.00568 -0.00573 1.96292 A35 1.84254 0.00199 0.00000 0.00640 0.00635 1.84889 A36 1.88646 -0.00272 0.00000 -0.01003 -0.01002 1.87644 A37 2.19522 -0.00117 0.00000 -0.00085 -0.00084 2.19437 A38 2.18287 0.00209 0.00000 0.00288 0.00303 2.18591 A39 1.90508 -0.00093 0.00000 -0.00205 -0.00223 1.90285 A40 2.16844 -0.01060 0.00000 -0.01264 -0.01265 2.15579 A41 1.84070 0.01656 0.00000 0.01353 0.01335 1.85405 A42 2.27404 -0.00596 0.00000 -0.00092 -0.00074 2.27330 A43 1.88541 0.00373 0.00000 0.00089 0.00088 1.88630 A44 1.92500 -0.00356 0.00000 -0.00374 -0.00387 1.92113 A45 1.93379 -0.00154 0.00000 -0.00551 -0.00548 1.92831 A46 1.89330 0.00663 0.00000 0.01820 0.01820 1.91150 A47 1.92893 -0.00374 0.00000 -0.00298 -0.00298 1.92594 A48 1.89712 -0.00137 0.00000 -0.00630 -0.00634 1.89079 A49 1.86181 0.00638 0.00000 0.00077 0.00079 1.86259 A50 2.30494 0.00919 0.00000 0.01789 0.01773 2.32267 A51 2.11644 -0.01558 0.00000 -0.01866 -0.01852 2.09792 A52 1.89259 -0.01433 0.00000 -0.01497 -0.01473 1.87786 A53 2.11663 0.00220 0.00000 0.00236 0.00237 2.11900 A54 2.27396 0.01213 0.00000 0.01261 0.01236 2.28632 A55 1.92456 -0.00769 0.00000 0.00270 0.00281 1.92737 A56 2.17665 0.00322 0.00000 -0.00271 -0.00277 2.17388 A57 2.18191 0.00447 0.00000 -0.00001 -0.00007 2.18185 A58 2.05487 0.00063 0.00000 0.00229 0.00230 2.05717 A59 2.11051 0.00037 0.00000 0.00033 0.00033 2.11084 A60 2.11779 -0.00099 0.00000 -0.00262 -0.00262 2.11516 A61 2.11170 0.00289 0.00000 0.00181 0.00169 2.11339 A62 2.08578 -0.00187 0.00000 -0.00182 -0.00176 2.08403 A63 2.08570 -0.00102 0.00000 0.00001 0.00007 2.08577 A64 2.11199 0.00321 0.00000 0.00127 0.00118 2.11317 A65 2.08525 -0.00197 0.00000 -0.00142 -0.00138 2.08388 A66 2.08594 -0.00124 0.00000 0.00015 0.00020 2.08614 A67 2.05472 0.00665 0.00000 0.01092 0.01098 2.06570 A68 2.11589 -0.00347 0.00000 -0.00578 -0.00581 2.11008 A69 2.11257 -0.00318 0.00000 -0.00514 -0.00517 2.10740 A70 2.12117 0.00107 0.00000 0.00143 0.00141 2.12259 A71 2.09300 -0.00552 0.00000 -0.00956 -0.00958 2.08342 A72 2.06875 0.00448 0.00000 0.00829 0.00829 2.07704 A73 2.12110 -0.00007 0.00000 0.00101 0.00102 2.12212 A74 2.09714 -0.00087 0.00000 -0.00247 -0.00248 2.09467 A75 2.06484 0.00094 0.00000 0.00143 0.00142 2.06626 A76 2.07501 -0.00720 0.00000 -0.01115 -0.01115 2.06387 A77 2.11264 0.00350 0.00000 0.00536 0.00535 2.11799 A78 2.09550 0.00370 0.00000 0.00580 0.00579 2.10129 A79 2.09935 0.00573 0.00000 0.00828 0.00826 2.10761 A80 2.24723 0.00327 0.00000 0.00105 0.00103 2.24826 A81 1.93635 -0.00898 0.00000 -0.00924 -0.00921 1.92714 A82 2.10800 0.00523 0.00000 0.00714 0.00712 2.11512 A83 1.93379 -0.00823 0.00000 -0.00783 -0.00780 1.92599 A84 2.24132 0.00301 0.00000 0.00072 0.00070 2.24202 A85 2.09379 -0.00813 0.00000 -0.01341 -0.01342 2.08037 A86 2.11388 0.00305 0.00000 0.00452 0.00452 2.11840 A87 2.07551 0.00508 0.00000 0.00889 0.00889 2.08440 A88 1.84077 0.00234 0.00000 0.00146 0.00144 1.84221 A89 1.86674 0.01191 0.00000 0.01297 0.01293 1.87967 A90 1.92142 -0.00374 0.00000 -0.00477 -0.00476 1.91667 A91 1.90907 -0.00183 0.00000 -0.00035 -0.00036 1.90871 A92 1.91867 -0.00347 0.00000 -0.00414 -0.00413 1.91454 A93 1.90997 -0.00193 0.00000 -0.00052 -0.00054 1.90943 A94 1.93662 -0.00050 0.00000 -0.00261 -0.00263 1.93399 A95 1.83960 0.00290 0.00000 0.00238 0.00237 1.84197 D1 -0.48630 0.00002 0.00000 -0.00171 -0.00172 -0.48802 D2 2.84207 -0.00111 0.00000 -0.00569 -0.00572 2.83636 D3 1.77171 -0.00391 0.00000 -0.00612 -0.00618 1.76553 D4 -1.18311 -0.00505 0.00000 -0.01010 -0.01017 -1.19328 D5 -2.49722 0.00101 0.00000 0.00270 0.00272 -2.49450 D6 0.83115 -0.00013 0.00000 -0.00128 -0.00127 0.82988 D7 0.45769 0.00119 0.00000 0.00321 0.00321 0.46090 D8 -2.68477 0.00031 0.00000 0.00093 0.00092 -2.68385 D9 -1.75329 -0.00388 0.00000 -0.00844 -0.00840 -1.76169 D10 1.38743 -0.00476 0.00000 -0.01072 -0.01068 1.37675 D11 2.48218 0.00134 0.00000 0.00441 0.00439 2.48657 D12 -0.66028 0.00046 0.00000 0.00213 0.00210 -0.65818 D13 0.77433 0.00898 0.00000 0.02089 0.02092 0.79525 D14 -1.29223 0.00077 0.00000 0.00048 0.00057 -1.29166 D15 2.88954 0.00583 0.00000 0.01443 0.01449 2.90403 D16 3.04032 0.00912 0.00000 0.02475 0.02466 3.06498 D17 0.97376 0.00090 0.00000 0.00434 0.00431 0.97807 D18 -1.12765 0.00596 0.00000 0.01829 0.01823 -1.10942 D19 -1.22350 0.00310 0.00000 0.00846 0.00842 -1.21508 D20 2.99312 -0.00512 0.00000 -0.01195 -0.01193 2.98120 D21 0.89171 -0.00005 0.00000 0.00199 0.00199 0.89370 D22 -0.05004 -0.00112 0.00000 -0.00289 -0.00288 -0.05292 D23 -3.13644 -0.00151 0.00000 -0.00508 -0.00509 -3.14152 D24 2.89913 -0.00258 0.00000 -0.00513 -0.00502 2.89410 D25 -0.18727 -0.00297 0.00000 -0.00731 -0.00723 -0.19450 D26 0.84071 0.00017 0.00000 -0.00048 -0.00058 0.84013 D27 3.04604 0.00037 0.00000 0.00443 0.00442 3.05047 D28 -1.10680 -0.00400 0.00000 -0.01071 -0.01073 -1.11753 D29 -2.11064 0.00004 0.00000 -0.00227 -0.00233 -2.11297 D30 0.09469 0.00024 0.00000 0.00264 0.00267 0.09737 D31 2.22504 -0.00413 0.00000 -0.01250 -0.01248 2.21256 D32 0.62721 0.00133 0.00000 0.00499 0.00503 0.63224 D33 -1.45785 -0.00546 0.00000 -0.01577 -0.01571 -1.47356 D34 2.78411 -0.00031 0.00000 -0.00179 -0.00181 2.78230 D35 -2.56543 0.00192 0.00000 0.00740 0.00745 -2.55798 D36 1.63271 -0.00487 0.00000 -0.01336 -0.01330 1.61941 D37 -0.40852 0.00028 0.00000 0.00062 0.00060 -0.40792 D38 -0.66133 -0.00365 0.00000 -0.00804 -0.00808 -0.66941 D39 2.57973 -0.00315 0.00000 -0.00617 -0.00622 2.57351 D40 1.42093 -0.00035 0.00000 0.00164 0.00171 1.42264 D41 -1.62120 0.00016 0.00000 0.00351 0.00357 -1.61763 D42 -2.81012 0.00135 0.00000 0.00610 0.00611 -2.80401 D43 0.43094 0.00185 0.00000 0.00796 0.00797 0.43891 D44 0.12942 -0.00220 0.00000 -0.00355 -0.00355 0.12588 D45 -3.01126 -0.00128 0.00000 -0.00117 -0.00117 -3.01243 D46 -3.10627 -0.00291 0.00000 -0.00574 -0.00573 -3.11200 D47 0.03623 -0.00199 0.00000 -0.00335 -0.00336 0.03287 D48 -0.01518 -0.00037 0.00000 -0.00167 -0.00167 -0.01685 D49 2.06291 0.00052 0.00000 0.00100 0.00100 2.06391 D50 -2.09421 -0.00118 0.00000 -0.00409 -0.00408 -2.09829 D51 -3.05899 -0.00004 0.00000 -0.00002 -0.00003 -3.05902 D52 -0.98090 0.00084 0.00000 0.00265 0.00264 -0.97826 D53 1.14516 -0.00086 0.00000 -0.00244 -0.00244 1.14272 D54 -0.23063 -0.00420 0.00000 -0.00767 -0.00764 -0.23827 D55 2.91796 -0.00215 0.00000 -0.00213 -0.00207 2.91588 D56 -2.49392 -0.00589 0.00000 -0.01707 -0.01707 -2.51099 D57 0.65467 -0.00384 0.00000 -0.01154 -0.01150 0.64317 D58 1.73294 -0.00215 0.00000 -0.00586 -0.00582 1.72712 D59 -1.40166 -0.00009 0.00000 -0.00033 -0.00025 -1.40191 D60 -1.46885 -0.00330 0.00000 -0.01153 -0.01154 -1.48040 D61 1.64762 -0.00141 0.00000 -0.00405 -0.00409 1.64353 D62 0.66461 0.00119 0.00000 0.00284 0.00286 0.66747 D63 -2.50210 0.00308 0.00000 0.01031 0.01031 -2.49179 D64 2.69495 0.00012 0.00000 0.00111 0.00115 2.69609 D65 -0.47176 0.00201 0.00000 0.00859 0.00860 -0.46316 D66 -0.00527 -0.00164 0.00000 -0.00389 -0.00382 -0.00909 D67 3.13888 0.00104 0.00000 0.00302 0.00308 -3.14123 D68 3.13026 -0.00341 0.00000 -0.00867 -0.00861 3.12165 D69 -0.00878 -0.00073 0.00000 -0.00176 -0.00171 -0.01049 D70 -3.13896 -0.00100 0.00000 -0.00297 -0.00304 3.14119 D71 -0.00916 -0.00174 0.00000 -0.00533 -0.00536 -0.01452 D72 0.00864 0.00077 0.00000 0.00178 0.00174 0.01038 D73 3.13844 0.00003 0.00000 -0.00058 -0.00058 3.13786 D74 -0.27155 0.00216 0.00000 0.00292 0.00298 -0.26856 D75 1.81516 0.00377 0.00000 0.00922 0.00926 1.82441 D76 -2.38978 0.00396 0.00000 0.01095 0.01095 -2.37882 D77 2.86682 -0.00119 0.00000 -0.00579 -0.00568 2.86114 D78 -1.32966 0.00042 0.00000 0.00051 0.00059 -1.32907 D79 0.74859 0.00061 0.00000 0.00224 0.00229 0.75088 D80 0.00569 0.00046 0.00000 0.00116 0.00112 0.00681 D81 -3.13526 -0.00020 0.00000 -0.00066 -0.00070 -3.13597 D82 -3.13313 0.00337 0.00000 0.00866 0.00868 -3.12446 D83 0.00910 0.00271 0.00000 0.00684 0.00685 0.01595 D84 -0.00078 0.00013 0.00000 -0.00006 -0.00003 -0.00081 D85 -3.13912 -0.00011 0.00000 -0.00037 -0.00034 -3.13947 D86 3.14026 0.00071 0.00000 0.00153 0.00153 -3.14140 D87 0.00192 0.00047 0.00000 0.00122 0.00121 0.00313 D88 3.13700 0.00037 0.00000 0.00118 0.00116 3.13816 D89 0.00008 0.00036 0.00000 0.00093 0.00092 0.00100 D90 -0.00388 -0.00038 0.00000 -0.00087 -0.00087 -0.00475 D91 -3.14080 -0.00039 0.00000 -0.00112 -0.00111 3.14128 D92 -0.00487 -0.00046 0.00000 -0.00099 -0.00098 -0.00585 D93 -3.13462 0.00029 0.00000 0.00139 0.00137 -3.13325 D94 3.13308 -0.00023 0.00000 -0.00068 -0.00066 3.13242 D95 0.00333 0.00052 0.00000 0.00171 0.00170 0.00502 D96 0.00281 -0.00030 0.00000 -0.00094 -0.00094 0.00187 D97 3.13808 0.00003 0.00000 0.00011 0.00011 3.13819 D98 -3.13473 -0.00054 0.00000 -0.00127 -0.00128 -3.13601 D99 0.00054 -0.00021 0.00000 -0.00022 -0.00022 0.00031 D100 -0.00552 0.00004 0.00000 0.00033 0.00033 -0.00519 D101 3.13479 0.00025 0.00000 0.00089 0.00089 3.13567 D102 -3.14076 -0.00030 0.00000 -0.00073 -0.00074 -3.14149 D103 -0.00045 -0.00009 0.00000 -0.00018 -0.00018 -0.00063 D104 0.00361 0.00005 0.00000 -0.00002 -0.00002 0.00359 D105 -3.13985 0.00018 0.00000 0.00040 0.00040 -3.13945 D106 -3.13670 -0.00017 0.00000 -0.00057 -0.00057 -3.13727 D107 0.00303 -0.00004 0.00000 -0.00015 -0.00015 0.00288 D108 0.00116 0.00016 0.00000 0.00032 0.00032 0.00148 D109 3.13809 0.00017 0.00000 0.00057 0.00057 3.13865 D110 -3.13857 0.00003 0.00000 -0.00010 -0.00010 -3.13866 D111 -0.00164 0.00004 0.00000 0.00015 0.00015 -0.00149 D112 3.14070 0.00039 0.00000 0.00187 0.00189 -3.14060 D113 0.01532 0.00098 0.00000 0.00399 0.00400 0.01933 D114 0.02388 -0.00134 0.00000 -0.00526 -0.00529 0.01860 D115 -3.10150 -0.00074 0.00000 -0.00314 -0.00317 -3.10467 D116 3.14012 -0.00033 0.00000 -0.00135 -0.00135 3.13877 D117 -0.00583 -0.00080 0.00000 -0.00319 -0.00319 -0.00902 D118 -0.02584 0.00147 0.00000 0.00582 0.00582 -0.02002 D119 3.11140 0.00099 0.00000 0.00397 0.00398 3.11538 D120 -0.00306 0.00039 0.00000 0.00135 0.00134 -0.00173 D121 -3.13607 0.00040 0.00000 0.00128 0.00127 -3.13480 D122 3.12261 -0.00021 0.00000 -0.00077 -0.00078 3.12183 D123 -0.01040 -0.00020 0.00000 -0.00084 -0.00085 -0.01125 D124 -0.01604 0.00059 0.00000 0.00234 0.00234 -0.01370 D125 -3.13094 -0.00039 0.00000 -0.00208 -0.00210 -3.13303 D126 3.11706 0.00058 0.00000 0.00240 0.00240 3.11946 D127 0.00216 -0.00040 0.00000 -0.00202 -0.00203 0.00013 D128 0.01399 -0.00046 0.00000 -0.00180 -0.00180 0.01219 D129 -3.11524 -0.00098 0.00000 -0.00396 -0.00396 -3.11920 D130 3.13329 0.00049 0.00000 0.00199 0.00198 3.13527 D131 0.00406 -0.00003 0.00000 -0.00017 -0.00018 0.00388 D132 3.04330 0.00116 0.00000 0.00362 0.00360 3.04690 D133 -0.07361 0.00009 0.00000 -0.00068 -0.00067 -0.07428 D134 0.00740 -0.00054 0.00000 -0.00232 -0.00232 0.00508 D135 -3.12993 -0.00007 0.00000 -0.00051 -0.00050 -3.13044 D136 3.13425 0.00000 0.00000 0.00021 0.00021 3.13446 D137 -0.00309 0.00047 0.00000 0.00202 0.00203 -0.00106 D138 0.06738 -0.00005 0.00000 0.00093 0.00093 0.06831 D139 -3.06066 -0.00063 0.00000 -0.00149 -0.00148 -3.06214 D140 -0.10971 -0.00112 0.00000 -0.00260 -0.00261 -0.11232 D141 -2.19374 -0.00191 0.00000 -0.00264 -0.00262 -2.19636 D142 1.95717 0.00233 0.00000 0.00392 0.00393 1.96110 D143 0.11191 0.00120 0.00000 0.00262 0.00263 0.11454 D144 2.19771 0.00179 0.00000 0.00223 0.00222 2.19993 D145 -1.95439 -0.00232 0.00000 -0.00403 -0.00403 -1.95842 Item Value Threshold Converged? Maximum Force 0.132632 0.000450 NO RMS Force 0.019260 0.000300 NO Maximum Displacement 0.195726 0.001800 NO RMS Displacement 0.052389 0.001200 NO Predicted change in Energy=-7.261534D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026991 0.014846 0.016943 2 7 0 0.059073 0.016827 1.487766 3 6 0 1.274293 0.020012 2.150782 4 6 0 2.528891 -0.050816 1.285006 5 7 0 2.419166 0.678150 0.034264 6 6 0 1.233198 0.664873 -0.655449 7 8 0 1.107743 1.141639 -1.768729 8 6 0 3.556250 1.331754 -0.594109 9 1 0 4.461790 1.198107 0.023032 10 1 0 3.762408 0.899306 -1.590011 11 1 0 3.370841 2.416445 -0.697351 12 1 0 2.720071 -1.121393 1.061484 13 1 0 3.383358 0.325128 1.871885 14 8 0 1.421947 0.021799 3.357697 15 6 0 -1.227981 -0.225453 2.177177 16 6 0 -1.819521 -1.441417 1.495566 17 6 0 -1.395666 -1.978163 0.312950 18 6 0 -0.262814 -1.412221 -0.496649 19 1 0 0.635142 -2.050386 -0.373898 20 1 0 -0.530206 -1.390551 -1.569693 21 6 0 -2.216104 -3.074238 0.067291 22 6 0 -3.114948 -3.144471 1.122188 23 7 0 -2.842046 -2.147010 1.947104 24 1 0 -3.344384 -1.951938 2.825608 25 6 0 -4.070774 -4.128700 1.183756 26 6 0 -4.110573 -5.047446 0.167672 27 6 0 -3.222639 -4.982420 -0.887288 28 6 0 -2.269520 -3.998957 -0.950442 29 1 0 -1.565477 -3.954067 -1.789193 30 1 0 -3.280656 -5.730988 -1.686671 31 1 0 -4.860109 -5.847604 0.194267 32 1 0 -4.775536 -4.178850 2.022969 33 6 0 -1.224684 -0.352703 3.691652 34 6 0 -0.953166 -1.551727 4.315567 35 6 0 -0.951470 -1.666379 5.684414 36 6 0 -1.225610 -0.554427 6.425942 37 6 0 -1.478169 0.641355 5.822123 38 6 0 -1.478728 0.760248 4.464160 39 1 0 -1.675057 1.737968 4.009249 40 8 0 -1.696540 1.610797 6.760320 41 6 0 -1.475228 0.976813 8.026707 42 8 0 -1.272375 -0.421468 7.784485 43 1 0 -2.360470 1.118406 8.677357 44 1 0 -0.566576 1.404841 8.498614 45 1 0 -0.729035 -2.619477 6.176195 46 1 0 -0.714907 -2.438369 3.718499 47 1 0 -1.892738 0.624857 1.914644 48 1 0 -0.829656 0.654235 -0.276427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.471174 0.000000 3 C 2.471651 1.384326 0.000000 4 C 2.805673 2.479049 1.525976 0.000000 5 N 2.482494 2.849571 2.494701 1.451822 0.000000 6 C 1.526296 2.528221 2.879664 2.440573 1.372006 7 O 2.371985 3.601342 4.080239 3.573081 2.277155 8 C 3.816189 4.277088 3.802949 2.549125 1.454307 9 H 4.589944 4.787983 4.009410 2.624593 2.107793 10 H 4.161480 4.895525 4.577926 3.269559 2.119310 11 H 4.178424 4.636885 4.272033 3.275056 2.112489 12 H 3.103996 2.925435 2.140012 1.110246 2.093821 13 H 3.847374 3.360575 2.149194 1.102667 2.105028 14 O 3.620302 2.313891 1.215914 2.350882 3.531352 15 C 2.509842 1.480033 2.514423 3.865301 4.325536 16 C 2.777883 2.378161 3.483786 4.570207 4.959278 17 C 2.466508 2.734309 3.807757 4.479030 4.656889 18 C 1.544113 2.466513 3.379775 3.580689 3.441589 19 H 2.188101 2.840952 3.327020 3.215047 3.285460 20 H 2.191580 3.417018 4.368963 4.393435 3.943475 21 C 3.817912 4.092537 5.108638 5.756639 5.963828 22 C 4.590711 4.494648 5.507939 6.438178 6.813401 23 N 4.078053 3.648243 4.656363 5.803393 6.270634 24 H 4.808639 4.153237 5.067164 6.362631 6.922967 25 C 5.943240 5.859475 6.834960 7.758541 8.157602 26 C 6.539798 6.691446 7.655627 8.384344 8.685490 27 C 6.029129 6.434515 7.380826 7.881604 8.044954 28 C 4.724448 5.243446 6.190986 6.603771 6.695428 29 H 4.642236 5.398668 6.275427 6.438160 6.376505 30 H 6.845250 7.366696 8.279348 8.651361 8.747951 31 H 7.634364 7.762928 8.711358 9.454617 9.777471 32 H 6.683973 6.423674 7.365270 8.422583 8.905568 33 C 3.899393 2.577149 2.959405 4.469050 5.264674 34 C 4.678999 3.388429 3.481125 4.854045 5.888509 35 C 5.992006 4.633167 4.503831 5.837615 6.984426 36 C 6.555024 5.134425 4.985628 6.385853 7.460375 37 C 6.029771 4.641100 4.630428 6.092706 6.977814 38 C 4.754003 3.431680 3.671347 5.179368 5.901211 39 H 4.669542 3.511042 3.886379 5.319251 5.803998 40 O 7.140780 5.781241 5.710016 7.112966 7.940321 41 C 8.205995 6.784792 6.557578 7.908193 8.895766 42 O 7.887548 6.450855 6.198308 7.538583 8.654627 43 H 9.050999 7.665370 7.550772 8.939787 9.886446 44 H 8.615285 7.174260 6.752890 7.983545 9.004885 45 H 6.741484 5.436228 5.213844 6.413722 7.649107 46 H 4.502243 3.406347 3.529630 4.705796 5.754016 47 H 2.767442 2.088419 3.232906 4.517054 4.704379 48 H 1.108480 2.075694 3.274169 3.770279 3.263732 6 7 8 9 10 6 C 0.000000 7 O 1.217554 0.000000 8 C 2.417657 2.722327 0.000000 9 H 3.341928 3.803055 1.103960 0.000000 10 H 2.706524 2.671687 1.105139 1.783346 0.000000 11 H 2.763924 2.809732 1.105255 1.787028 1.803296 12 H 2.889533 3.966236 3.075405 3.080917 3.492867 13 H 3.335571 4.370261 2.669141 2.311572 3.529601 14 O 4.068723 5.256710 4.678461 4.663082 5.543247 15 C 3.856663 4.784842 5.744022 6.248228 6.353013 16 C 4.287471 5.088877 6.399698 6.970675 6.793946 17 C 3.851540 4.509280 6.024930 6.669523 6.205386 18 C 2.564680 3.165250 4.703631 5.422708 4.768753 19 H 2.794561 3.515384 4.474398 5.035225 4.467595 20 H 2.858356 3.022329 5.006179 5.844480 4.865223 21 C 5.138189 5.673847 7.291796 7.927746 7.367381 22 C 6.047931 6.675272 8.215056 8.801880 8.426517 23 N 5.593530 6.342197 7.713479 8.260623 8.087648 24 H 6.318204 7.106306 8.372326 8.872067 8.839331 25 C 7.381946 7.956800 9.547191 10.125551 9.712536 26 C 7.865367 8.323775 10.002733 10.607227 10.021833 27 C 7.197232 7.552036 9.268662 9.903436 9.158570 28 C 5.840151 6.204935 7.904622 8.559653 7.796549 29 H 5.518384 5.754367 7.456555 8.133695 7.209803 30 H 7.895906 8.154617 9.890364 10.530000 9.673411 31 H 8.958949 9.397772 11.090529 11.686281 11.092892 32 H 8.169483 8.791902 10.326399 10.873804 10.570609 33 C 5.096462 6.122828 6.637957 6.942605 7.371199 34 C 5.865535 6.965646 7.263210 7.437015 7.944813 35 C 7.099392 8.226461 8.290247 8.340259 9.039948 36 C 7.594637 8.687566 8.700861 8.741576 9.552443 37 C 7.022179 8.034815 8.184746 8.320009 9.081295 38 C 5.794310 6.759008 7.159868 7.430013 8.008859 39 H 5.600793 6.440855 6.980150 7.337729 7.849911 40 O 8.029431 8.990483 9.041974 9.137089 10.001718 41 C 9.100148 10.131607 9.988004 9.967746 10.950804 42 O 8.870767 9.968558 9.828034 9.784877 10.722624 43 H 10.011064 11.006805 11.000599 11.020296 11.956441 44 H 9.358611 10.406293 9.984020 9.857114 10.989814 45 H 7.829985 8.980064 8.933807 8.909547 9.636848 46 H 5.705842 6.800601 7.145292 7.326569 7.704979 47 H 4.047029 4.778826 6.040282 6.654835 6.658724 48 H 2.097411 2.493600 4.449283 5.327745 4.782532 11 12 13 14 15 11 H 0.000000 12 H 4.004161 0.000000 13 H 3.312814 1.785811 0.000000 14 O 5.096658 2.874823 2.479270 0.000000 15 C 6.032553 4.199356 4.654115 2.911508 0.000000 16 C 6.828751 4.571514 5.507472 4.014430 1.514292 17 C 6.561469 4.270088 5.529421 4.605353 2.564265 18 C 5.282273 3.377864 4.682190 4.444189 3.080472 19 H 5.247975 2.696346 4.270749 4.340254 3.648230 20 H 5.520177 4.190446 5.486711 5.484961 3.985395 21 C 7.870592 5.400727 6.794573 5.800658 3.680160 22 C 8.734985 6.176081 7.404603 5.967092 3.632397 23 N 8.149738 5.724802 6.698715 4.987499 2.520024 24 H 8.751471 6.370208 7.166388 5.186199 2.807200 25 C 10.087373 7.427948 8.710578 7.219601 4.929877 26 C 10.603277 7.929091 9.376987 8.153666 5.966494 27 C 9.912278 7.349901 8.911919 8.039545 5.999861 28 C 8.546058 6.101167 7.656257 6.953666 5.010602 29 H 8.132820 5.875059 7.497063 7.157002 5.454223 30 H 10.564176 8.050432 9.682404 8.980795 7.032333 31 H 11.697779 8.974869 10.434164 9.160863 6.980893 32 H 10.828735 8.152093 9.320740 7.604982 5.313969 33 C 6.931837 4.803099 5.000505 2.693776 1.519815 34 C 7.718340 4.926146 5.319737 3.005771 2.531253 35 C 8.722313 5.928634 6.106735 3.727824 3.801768 36 C 8.983025 6.683356 6.538779 4.093376 4.261483 37 C 8.316693 6.587578 6.272067 3.855894 3.754942 38 C 7.273410 5.722647 5.527123 3.191156 2.502953 39 H 6.933506 6.015182 5.670274 3.600165 2.722387 40 O 9.052307 7.710256 7.166247 4.881364 4.959492 41 C 10.082961 8.397459 7.868442 5.577215 5.976920 42 O 10.077437 7.850366 7.562545 5.201183 5.610909 43 H 11.064266 9.424973 8.940654 6.618762 6.733560 44 H 10.054469 8.514388 7.789820 5.682962 6.561698 45 H 9.455957 6.348295 6.641503 4.421198 4.687477 46 H 7.730606 4.537975 5.276615 3.278528 2.745162 47 H 6.143090 5.005524 5.284775 3.665135 1.110789 48 H 4.574574 4.188487 4.740574 4.321637 2.636795 16 17 18 19 20 16 C 0.000000 17 C 1.366137 0.000000 18 C 2.528460 1.503029 0.000000 19 H 3.145013 2.145031 1.108443 0.000000 20 H 3.325768 2.153753 1.106070 1.795367 0.000000 21 C 2.205301 1.390988 2.625961 3.061458 2.890808 22 C 2.172081 2.229590 3.708907 4.183117 4.123512 23 N 1.321857 2.188832 3.628262 4.181772 4.276061 24 H 2.086828 3.179881 4.563415 5.107167 5.249136 25 C 3.519496 3.541089 4.970269 5.375064 5.254956 26 C 4.473887 4.100283 5.334926 5.638925 5.404660 27 C 4.492821 3.715368 4.653976 4.872666 4.540529 28 C 3.567417 2.538383 3.305148 3.544911 3.195695 29 H 4.143379 2.889988 3.135057 3.235704 2.773370 30 H 5.537325 4.651383 5.401414 5.532059 5.139850 31 H 5.509360 5.195096 6.425350 6.703690 6.459485 32 H 4.063215 4.380720 5.862369 6.288939 6.221307 33 C 2.522285 3.753263 4.426018 4.782235 5.407511 34 C 2.952143 4.049519 4.863484 4.976190 5.902640 35 C 4.283757 5.398810 6.224499 6.274388 7.271562 36 C 5.044609 6.278902 7.041665 7.206810 8.069254 37 C 4.813892 6.100793 6.754343 7.078293 7.724392 38 C 3.711606 4.973765 5.550467 5.981213 6.475570 39 H 4.055609 5.248840 5.676375 6.237036 6.497916 40 O 6.086770 7.385103 7.991108 8.350931 8.930708 41 C 6.972960 8.260767 8.934485 9.175388 9.929168 42 O 6.394541 7.632977 8.401070 8.535291 9.433482 43 H 7.643523 8.971226 9.745082 10.046897 10.707323 44 H 7.662489 8.895909 9.430952 9.597092 10.449227 45 H 4.948259 5.935766 6.797181 6.714801 7.845290 46 H 2.674979 3.503282 4.361747 4.326762 5.394164 47 H 2.109615 3.096485 3.552558 4.334111 4.249584 48 H 2.917456 2.756312 2.154077 3.077354 2.437900 21 22 23 24 25 21 C 0.000000 22 C 1.387682 0.000000 23 N 2.187522 1.322834 0.000000 24 H 3.184476 2.091989 1.030614 0.000000 25 C 2.407942 1.373353 2.453480 2.821633 0.000000 26 C 2.737268 2.350251 3.631537 4.151366 1.370440 27 C 2.359130 2.725371 4.027180 4.794189 2.395286 28 C 1.376132 2.395974 3.486154 4.427660 2.795738 29 H 2.154982 3.395945 4.342234 5.335674 3.891714 30 H 3.356780 3.821939 5.122655 5.886081 3.380971 31 H 3.833855 3.348665 4.565020 4.939393 2.134660 32 H 3.405222 2.153810 2.805799 2.766146 1.097034 33 C 4.639575 4.239011 2.979740 2.792975 5.352375 34 C 4.686246 4.172267 3.087370 2.845711 5.115516 35 C 5.927347 5.261112 4.215777 3.739031 6.004082 36 C 6.911075 6.197397 5.020874 4.405069 6.953480 37 C 6.889723 6.253073 4.964969 4.380300 7.140692 38 C 5.880431 5.393777 4.079995 3.677156 6.432850 39 H 6.244125 5.852061 4.550534 4.219368 6.938347 40 O 8.186338 7.510858 6.212918 5.557915 8.347267 41 C 8.961708 8.206464 6.970512 6.254818 8.923514 42 O 8.214797 7.429402 6.286205 5.588024 8.071197 43 H 9.577700 8.707579 7.496076 6.681172 9.306519 44 H 9.688668 9.033388 7.792027 7.153123 9.818687 45 H 6.303720 5.613482 4.751131 4.302567 6.194305 46 H 3.998655 3.605497 2.783425 2.819223 4.532547 47 H 4.147359 4.040992 2.930101 3.094674 5.279616 48 H 3.992730 4.648533 4.103752 4.768503 5.959316 26 27 28 29 30 26 C 0.000000 27 C 1.380433 0.000000 28 C 2.395618 1.370994 0.000000 29 H 3.391506 2.148751 1.095990 0.000000 30 H 2.143498 1.096692 2.136437 2.471801 0.000000 31 H 1.096707 2.144671 3.382160 4.286514 2.458902 32 H 2.153778 3.395115 3.892769 4.988746 4.290132 33 C 6.541208 6.811226 5.994655 6.567010 7.879044 34 C 6.276488 6.632486 5.954207 6.588950 7.675305 35 C 7.200416 7.703350 7.155382 7.839982 8.733788 36 C 8.226552 8.779441 8.207653 8.897275 9.840452 37 C 8.441850 8.926714 8.247811 8.891437 10.011879 38 C 7.688675 8.040986 7.252124 7.831776 9.122270 39 H 8.168922 8.457819 7.606854 8.126081 9.529258 40 O 9.675885 10.212022 9.552670 10.201914 11.303225 41 C 10.247008 10.863941 10.294581 10.985154 11.941687 42 O 9.352586 9.990268 9.491663 10.208842 11.042055 43 H 10.653418 11.377427 10.903678 11.658072 12.456886 44 H 11.117396 11.659628 11.017518 11.642794 12.728956 45 H 7.309731 7.854575 7.420580 8.119616 8.832719 46 H 5.562931 5.828738 5.162487 5.775420 6.829368 47 H 6.336065 6.407887 5.452553 5.898478 7.435897 48 H 6.593240 6.153975 4.917286 4.905746 6.983357 31 32 33 34 35 31 H 0.000000 32 H 2.477104 0.000000 33 C 7.459354 5.480188 0.000000 34 C 7.120666 5.173809 1.378642 0.000000 35 C 7.931067 5.860219 2.402394 1.373641 0.000000 36 C 8.947686 6.717483 2.741721 2.350003 1.364351 37 C 9.231299 6.967107 2.364596 2.712001 2.371078 38 C 8.563261 6.420518 1.378393 2.375611 2.766865 39 H 9.068603 6.969004 2.162084 3.381871 3.862556 40 O 10.428278 8.089668 3.673514 4.065831 3.528822 41 C 10.925988 8.574250 4.541265 4.520909 3.570311 42 O 9.996309 7.719140 4.093688 3.662344 2.462332 43 H 11.257722 8.841625 5.320848 5.304274 4.324120 44 H 11.831930 9.530316 5.160325 5.136986 4.183331 45 H 7.954247 6.004590 3.399542 2.156909 1.095317 46 H 6.420732 4.732104 2.147230 1.095168 2.125266 47 H 7.325145 5.603380 2.135340 3.374129 4.510756 48 H 7.664204 6.649504 4.112860 5.095875 6.397790 36 37 38 39 40 36 C 0.000000 37 C 1.363186 0.000000 38 C 2.375085 1.363159 0.000000 39 H 3.361173 2.127872 1.096095 0.000000 40 O 2.240933 1.366644 2.458298 2.754092 0.000000 41 C 2.229227 2.229962 3.569125 4.093807 1.433405 42 O 1.365835 2.241162 3.530382 4.367805 2.314937 43 H 3.025747 3.026283 4.319349 4.758664 2.087651 44 H 2.927290 2.928739 4.186208 4.636173 2.083483 45 H 2.138549 3.364460 3.862078 4.957614 4.378640 46 H 3.337709 3.806903 3.372030 4.295139 5.158685 47 H 4.710369 3.929445 2.586458 2.381968 4.948853 48 H 6.821978 6.132948 4.785989 4.500689 7.154181 41 42 43 44 45 41 C 0.000000 42 O 1.433531 0.000000 43 H 1.107722 2.086237 0.000000 44 H 1.109753 2.084116 1.825391 0.000000 45 H 4.112724 2.777239 4.784261 4.649210 0.000000 46 H 5.549974 4.572844 6.320506 6.135288 2.464400 47 H 6.136408 5.994554 6.796812 6.761342 5.480942 48 H 8.334438 8.144411 9.095554 8.811013 7.236273 46 47 48 46 H 0.000000 47 H 3.744934 0.000000 48 H 5.053395 2.435528 0.000000 Stoichiometry C22H19N3O4 Framework group C1[X(C22H19N3O4)] Deg. of freedom 138 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 1.845469 1.578629 -0.723606 2 7 0 0.449495 1.349379 -0.319810 3 6 0 -0.131925 2.158595 0.641168 4 6 0 0.762963 3.216102 1.281055 5 7 0 1.719549 3.807249 0.362753 6 6 0 2.330640 3.018516 -0.578984 7 8 0 3.234473 3.415560 -1.291641 8 6 0 2.159012 5.189305 0.471390 9 1 0 1.651172 5.685576 1.316694 10 1 0 3.247491 5.246765 0.653721 11 1 0 1.912298 5.747554 -0.450065 12 1 0 1.315809 2.727709 2.110802 13 1 0 0.123351 3.998821 1.721648 14 8 0 -1.272565 2.062643 1.051268 15 6 0 -0.181883 0.101210 -0.803476 16 6 0 0.819496 -0.993015 -0.498532 17 6 0 2.126509 -0.803505 -0.149053 18 6 0 2.765144 0.551700 -0.027978 19 1 0 2.883321 0.811102 1.043186 20 1 0 3.766527 0.548330 -0.497671 21 6 0 2.667385 -2.071674 0.035468 22 6 0 1.651160 -2.980576 -0.223080 23 7 0 0.568749 -2.290150 -0.541810 24 1 0 -0.346427 -2.701048 -0.777990 25 6 0 1.860050 -4.334480 -0.126092 26 6 0 3.108944 -4.765486 0.238054 27 6 0 4.126406 -3.868121 0.493208 28 6 0 3.919151 -2.516476 0.394593 29 1 0 4.730128 -1.808749 0.601069 30 1 0 5.115878 -4.243646 0.780715 31 1 0 3.302157 -5.841229 0.328670 32 1 0 1.050240 -5.046136 -0.329162 33 6 0 -1.580294 -0.238586 -0.314778 34 6 0 -1.788967 -0.893496 0.880295 35 6 0 -3.053074 -1.201366 1.320907 36 6 0 -4.114026 -0.839694 0.543072 37 6 0 -3.922662 -0.175915 -0.632111 38 6 0 -2.670162 0.133594 -1.072167 39 1 0 -2.550123 0.677324 -2.016293 40 8 0 -5.123801 0.104520 -1.220616 41 6 0 -6.120261 -0.345029 -0.293457 42 8 0 -5.447296 -1.027082 0.772814 43 1 0 -6.817933 -1.040570 -0.799940 44 1 0 -6.664700 0.531426 0.115154 45 1 0 -3.214723 -1.716216 2.274070 46 1 0 -0.936694 -1.165957 1.511792 47 1 0 -0.223855 0.176175 -1.910937 48 1 0 1.890598 1.380902 -1.813374 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1920885 0.1377143 0.0864299 Standard basis: 6-31G(d) (6D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 888 primitive gaussians, 473 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2741.3711569135 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 473 RedAO= T EigKep= 2.84D-04 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-13362/179473/Gau-10091.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000372 -0.000877 -0.003246 Ang= -0.39 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 1 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1314.90773144 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0084 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 -0.014394638 0.001084201 0.001791353 2 7 0.025934673 0.005383233 0.011742818 3 6 -0.005179718 -0.000079686 -0.004014942 4 6 0.006078098 -0.005949977 -0.008362941 5 7 -0.012965898 0.003605460 -0.005193890 6 6 0.008747470 -0.002205300 0.011674944 7 8 -0.000529522 0.005272620 -0.012156104 8 6 0.011370286 0.001972104 -0.001972548 9 1 -0.007574105 -0.000378557 -0.001526794 10 1 -0.002936539 0.004521782 0.004858981 11 1 0.000578781 -0.006812802 -0.002218117 12 1 0.001259601 0.002810484 0.005480344 13 1 -0.008786816 -0.001451635 -0.002497691 14 8 0.000371480 0.000260963 0.010129892 15 6 -0.015148580 -0.001010432 -0.011687456 16 6 0.043533586 0.034685051 -0.008522838 17 6 0.026364415 0.025695642 -0.004707903 18 6 -0.000424056 -0.006557885 -0.001843728 19 1 -0.002267652 0.004045134 -0.004283526 20 1 0.005195710 0.001503351 0.005406967 21 6 0.008049529 -0.005473224 -0.017304483 22 6 -0.019838501 -0.030479006 -0.012722436 23 7 -0.045037628 0.018508935 0.072994664 24 1 0.009670503 -0.003498830 -0.013633371 25 6 -0.022283457 -0.005546774 0.022480631 26 6 -0.023130274 -0.019833928 0.006288327 27 6 0.004952675 -0.017919815 -0.027089308 28 6 0.011800869 -0.008244656 -0.024208400 29 1 -0.003690721 -0.000098035 0.004353616 30 1 0.000123128 0.004014161 0.004482966 31 1 0.004110356 0.004776370 -0.000030731 32 1 0.003333565 -0.000117081 -0.004570719 33 6 0.006687404 -0.001072541 -0.018871143 34 6 0.003263344 -0.023229542 -0.019138734 35 6 0.005351223 -0.028604625 0.022010863 36 6 0.003711914 -0.006543453 0.013119705 37 6 -0.001426502 0.013710072 0.000694398 38 6 -0.011647785 0.036255889 -0.009075640 39 1 0.001237774 -0.005745755 0.001523750 40 8 -0.002816061 0.005243309 0.006076669 41 6 0.000934208 0.003618955 0.006303197 42 8 -0.001596747 0.000817095 0.007578967 43 1 0.006211406 -0.001046434 -0.004836498 44 1 -0.006175496 -0.002670283 -0.002596215 45 1 -0.001260563 0.005320987 -0.003154655 46 1 -0.001307049 0.005630233 0.002686123 47 1 0.005549134 0.000057572 0.003760485 48 1 0.005997177 -0.004223346 0.000781152 ------------------------------------------------------------------- Cartesian Forces: Max 0.072994664 RMS 0.013547993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058756470 RMS 0.008309199 Search for a local minimum. Step number 2 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.94D-02 DEPred=-7.26D-02 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 3.08D-01 DXNew= 5.0454D-01 9.2499D-01 Trust test= 9.56D-01 RLast= 3.08D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00574 0.00603 0.00850 0.00955 0.00973 Eigenvalues --- 0.01091 0.01120 0.01316 0.01394 0.01433 Eigenvalues --- 0.01469 0.01776 0.01891 0.02002 0.02258 Eigenvalues --- 0.02552 0.02721 0.02788 0.02806 0.02810 Eigenvalues --- 0.02814 0.02816 0.02819 0.02836 0.02856 Eigenvalues --- 0.02863 0.02864 0.02866 0.02867 0.02885 Eigenvalues --- 0.03061 0.03096 0.03419 0.03556 0.03868 Eigenvalues --- 0.04704 0.04849 0.05277 0.05621 0.05814 Eigenvalues --- 0.06641 0.06873 0.07355 0.07501 0.07513 Eigenvalues --- 0.07573 0.08732 0.09074 0.09982 0.10173 Eigenvalues --- 0.11170 0.11735 0.11994 0.13858 0.15938 Eigenvalues --- 0.15991 0.15998 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16013 0.18853 0.20480 0.21990 0.21999 Eigenvalues --- 0.22429 0.22612 0.23464 0.23709 0.23791 Eigenvalues --- 0.23813 0.24154 0.24553 0.24624 0.24891 Eigenvalues --- 0.24952 0.24970 0.24995 0.24999 0.25018 Eigenvalues --- 0.27807 0.28679 0.29599 0.30751 0.30910 Eigenvalues --- 0.30932 0.31626 0.31717 0.31786 0.32031 Eigenvalues --- 0.32091 0.32107 0.32118 0.32137 0.32159 Eigenvalues --- 0.32167 0.32236 0.33185 0.33263 0.33274 Eigenvalues --- 0.33309 0.33338 0.33359 0.33383 0.33393 Eigenvalues --- 0.34875 0.37163 0.37682 0.37765 0.39627 Eigenvalues --- 0.39808 0.44976 0.45066 0.48077 0.48675 Eigenvalues --- 0.49848 0.50166 0.50634 0.50999 0.52745 Eigenvalues --- 0.53284 0.55645 0.55923 0.56040 0.56592 Eigenvalues --- 0.56788 0.56948 0.57187 0.61300 0.71096 Eigenvalues --- 0.73987 0.99747 1.00368 RFO step: Lambda=-9.26131137D-03 EMin= 5.74049686D-03 Quartic linear search produced a step of 0.94151. Iteration 1 RMS(Cart)= 0.09182616 RMS(Int)= 0.00169167 Iteration 2 RMS(Cart)= 0.00428422 RMS(Int)= 0.00037820 Iteration 3 RMS(Cart)= 0.00000557 RMS(Int)= 0.00037818 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78012 0.00610 0.01657 -0.00599 0.01122 2.79134 R2 2.88428 0.00176 0.00366 -0.00112 0.00210 2.88638 R3 2.91795 0.00209 0.00609 -0.00491 0.00123 2.91918 R4 2.09472 -0.00728 -0.01634 -0.01391 -0.03025 2.06447 R5 2.61600 -0.00687 -0.00343 -0.02272 -0.02595 2.59005 R6 2.79686 0.00586 0.02051 -0.00312 0.01758 2.81444 R7 2.88368 0.00197 0.00328 0.00716 0.01050 2.89418 R8 2.29775 0.01010 0.01220 0.00000 0.01220 2.30995 R9 2.74355 0.00288 0.00666 0.00913 0.01610 2.75964 R10 2.09806 -0.00360 -0.00783 -0.00713 -0.01496 2.08311 R11 2.08374 -0.00863 -0.02123 -0.01277 -0.03400 2.04974 R12 2.59272 -0.01125 -0.01909 -0.01058 -0.02988 2.56283 R13 2.74824 0.00118 0.00000 0.00592 0.00593 2.75417 R14 2.30084 0.01323 0.01320 0.00453 0.01773 2.31858 R15 2.08618 -0.00702 -0.01682 -0.01103 -0.02785 2.05833 R16 2.08841 -0.00670 -0.01603 -0.01063 -0.02667 2.06175 R17 2.08863 -0.00658 -0.01575 -0.01043 -0.02619 2.06244 R18 2.86160 0.00259 0.01342 -0.00027 0.01300 2.87460 R19 2.87203 0.00218 0.00945 -0.00370 0.00575 2.87778 R20 2.09909 -0.00417 -0.00783 -0.01051 -0.01834 2.08075 R21 2.58162 0.01675 0.04221 -0.01812 0.02336 2.60498 R22 2.49795 0.05876 0.09265 0.00301 0.09562 2.59357 R23 2.84031 -0.00027 0.00004 -0.00360 -0.00384 2.83647 R24 2.62859 0.04545 0.09022 -0.00915 0.08089 2.70947 R25 2.09465 -0.00464 -0.01056 -0.00837 -0.01893 2.07573 R26 2.09017 -0.00647 -0.01552 -0.01031 -0.02583 2.06434 R27 2.62234 0.03746 0.08194 -0.00675 0.07559 2.69793 R28 2.60051 0.03090 0.06759 -0.00909 0.05860 2.65912 R29 2.49979 0.05736 0.09551 -0.00141 0.09442 2.59422 R30 2.59526 0.02707 0.06193 -0.01097 0.05102 2.64628 R31 1.94758 -0.01700 -0.03370 -0.02243 -0.05613 1.89145 R32 2.58976 0.02117 0.04658 -0.00585 0.04063 2.63038 R33 2.07309 -0.00563 -0.01105 -0.01228 -0.02333 2.04976 R34 2.60864 0.02951 0.06128 -0.00306 0.05806 2.66670 R35 2.07248 -0.00630 -0.01324 -0.01224 -0.02548 2.04700 R36 2.59080 0.02071 0.04655 -0.00860 0.03789 2.62869 R37 2.07245 -0.00601 -0.01225 -0.01235 -0.02460 2.04785 R38 2.07112 -0.00571 -0.01265 -0.00984 -0.02250 2.04862 R39 2.60526 0.02434 0.05431 -0.00688 0.04740 2.65266 R40 2.60478 0.02754 0.05475 0.00339 0.05814 2.66293 R41 2.59581 0.02710 0.05358 0.00262 0.05617 2.65198 R42 2.06957 -0.00631 -0.01325 -0.01213 -0.02538 2.04419 R43 2.57825 0.02041 0.04477 -0.00596 0.03881 2.61706 R44 2.06985 -0.00630 -0.01305 -0.01246 -0.02551 2.04434 R45 2.57605 0.02570 0.05243 0.00273 0.05530 2.63135 R46 2.58105 0.00638 0.01387 0.00167 0.01560 2.59665 R47 2.57600 0.01881 0.04140 -0.00567 0.03576 2.61175 R48 2.58258 0.00685 0.01460 0.00224 0.01686 2.59945 R49 2.07132 -0.00598 -0.01197 -0.01257 -0.02454 2.04678 R50 2.70874 0.00150 0.00234 -0.00308 -0.00084 2.70790 R51 2.70898 0.00184 0.00305 -0.00275 0.00022 2.70920 R52 2.09329 -0.00794 -0.01889 -0.01336 -0.03225 2.06104 R53 2.09713 -0.00719 -0.01680 -0.01276 -0.02956 2.06757 A1 2.00714 -0.00082 0.00070 0.00275 0.00366 2.01080 A2 1.91545 0.00498 0.01607 0.01342 0.02933 1.94478 A3 1.85529 0.00088 0.00359 0.00701 0.01078 1.86607 A4 1.97730 -0.00416 -0.01378 -0.00738 -0.02163 1.95567 A5 1.82192 -0.00060 -0.00562 -0.01087 -0.01674 1.80518 A6 1.87551 -0.00028 -0.00119 -0.00618 -0.00777 1.86774 A7 2.09206 0.00370 0.00604 0.02571 0.03150 2.12356 A8 2.03366 -0.00874 -0.02976 -0.05026 -0.07935 1.95431 A9 2.14202 0.00505 0.02393 0.02827 0.05156 2.19358 A10 2.03744 -0.00609 -0.01652 -0.02545 -0.04171 1.99573 A11 2.19199 0.00214 0.01293 -0.00246 0.01011 2.20209 A12 2.05261 0.00396 0.00368 0.02923 0.03258 2.08520 A13 1.98596 0.00255 0.00837 0.01141 0.01929 2.00525 A14 1.87607 -0.00133 -0.00449 0.00119 -0.00557 1.87050 A15 1.89579 -0.00403 -0.01403 -0.03922 -0.05337 1.84242 A16 1.90047 0.00299 0.01390 0.04872 0.06223 1.96270 A17 1.92399 0.00004 -0.00139 -0.01367 -0.01552 1.90847 A18 1.87808 -0.00039 -0.00273 -0.00907 -0.01219 1.86589 A19 2.08696 0.00208 0.00427 0.01033 0.01495 2.10191 A20 2.13981 -0.00340 -0.00557 -0.01803 -0.02390 2.11591 A21 2.05217 0.00128 0.00114 0.00605 0.00696 2.05913 A22 2.05532 -0.00209 -0.00661 -0.01674 -0.02371 2.03161 A23 2.08076 0.00200 0.00770 0.00726 0.01512 2.09588 A24 2.14710 0.00010 -0.00110 0.00945 0.00850 2.15560 A25 1.92345 -0.00417 -0.01344 -0.01416 -0.02754 1.89591 A26 1.93838 0.00032 0.00231 -0.00373 -0.00142 1.93696 A27 1.92865 0.00131 0.00563 0.00002 0.00568 1.93432 A28 1.87903 0.00278 0.00780 0.02208 0.02992 1.90896 A29 1.88455 0.00209 0.00580 0.01698 0.02286 1.90741 A30 1.90831 -0.00225 -0.00803 -0.02020 -0.02826 1.88005 A31 1.83536 0.00331 0.01117 0.01898 0.03067 1.86602 A32 2.06689 -0.00259 0.00316 -0.01921 -0.01737 2.04952 A33 1.85982 -0.00029 -0.00479 -0.02813 -0.03452 1.82530 A34 1.96292 0.00006 -0.00539 0.02696 0.02163 1.98455 A35 1.84889 0.00142 0.00598 0.03274 0.03900 1.88790 A36 1.87644 -0.00150 -0.00943 -0.02755 -0.03810 1.83834 A37 2.19437 0.00038 -0.00079 0.00199 0.00099 2.19536 A38 2.18591 -0.00146 0.00286 -0.01402 -0.01103 2.17487 A39 1.90285 0.00107 -0.00210 0.01180 0.00941 1.91226 A40 2.15579 -0.00495 -0.01191 -0.01151 -0.02371 2.13208 A41 1.85405 0.00722 0.01257 -0.00025 0.01193 1.86598 A42 2.27330 -0.00229 -0.00070 0.01159 0.01125 2.28456 A43 1.88630 0.00094 0.00083 -0.01301 -0.01227 1.87403 A44 1.92113 -0.00159 -0.00364 0.00992 0.00523 1.92636 A45 1.92831 -0.00164 -0.00516 -0.03673 -0.04131 1.88700 A46 1.91150 0.00438 0.01714 0.03765 0.05474 1.96624 A47 1.92594 -0.00075 -0.00281 0.02914 0.02553 1.95147 A48 1.89079 -0.00129 -0.00596 -0.02585 -0.03291 1.85788 A49 1.86259 0.00298 0.00074 -0.00300 -0.00233 1.86026 A50 2.32267 0.00419 0.01670 0.00859 0.02506 2.34773 A51 2.09792 -0.00717 -0.01744 -0.00559 -0.02275 2.07517 A52 1.87786 -0.00504 -0.01387 0.00933 -0.00409 1.87377 A53 2.11900 0.00236 0.00223 0.00868 0.01089 2.12989 A54 2.28632 0.00269 0.01164 -0.01802 -0.00681 2.27951 A55 1.92737 -0.00623 0.00264 -0.01788 -0.01494 1.91243 A56 2.17388 0.00238 -0.00261 0.00305 0.00025 2.17413 A57 2.18185 0.00385 -0.00006 0.01468 0.01443 2.19627 A58 2.05717 -0.00065 0.00217 -0.00627 -0.00411 2.05306 A59 2.11084 0.00088 0.00031 0.00657 0.00687 2.11771 A60 2.11516 -0.00022 -0.00247 -0.00027 -0.00275 2.11242 A61 2.11339 0.00126 0.00159 0.00209 0.00347 2.11686 A62 2.08403 -0.00088 -0.00165 -0.00211 -0.00366 2.08037 A63 2.08577 -0.00038 0.00006 0.00002 0.00019 2.08595 A64 2.11317 0.00108 0.00111 -0.00197 -0.00102 2.11215 A65 2.08388 -0.00078 -0.00129 -0.00028 -0.00150 2.08238 A66 2.08614 -0.00029 0.00019 0.00225 0.00252 2.08865 A67 2.06570 0.00313 0.01034 0.00308 0.01352 2.07922 A68 2.11008 -0.00166 -0.00547 -0.00203 -0.00755 2.10253 A69 2.10740 -0.00147 -0.00487 -0.00103 -0.00596 2.10144 A70 2.12259 0.00033 0.00133 -0.00086 -0.00010 2.12249 A71 2.08342 -0.00374 -0.00902 -0.01201 -0.02158 2.06185 A72 2.07704 0.00342 0.00781 0.01371 0.02092 2.09796 A73 2.12212 0.00023 0.00096 0.00292 0.00385 2.12597 A74 2.09467 -0.00105 -0.00233 -0.00843 -0.01076 2.08391 A75 2.06626 0.00082 0.00134 0.00538 0.00672 2.07298 A76 2.06387 -0.00451 -0.01049 -0.01346 -0.02395 2.03992 A77 2.11799 0.00188 0.00504 0.00286 0.00789 2.12589 A78 2.10129 0.00263 0.00546 0.01062 0.01608 2.11737 A79 2.10761 0.00338 0.00778 0.00856 0.01610 2.12371 A80 2.24826 0.00084 0.00097 -0.00567 -0.00503 2.24323 A81 1.92714 -0.00420 -0.00867 -0.00231 -0.01101 1.91612 A82 2.11512 0.00308 0.00670 0.00793 0.01455 2.12967 A83 1.92599 -0.00395 -0.00734 -0.00278 -0.01008 1.91591 A84 2.24202 0.00088 0.00066 -0.00493 -0.00450 2.23753 A85 2.08037 -0.00558 -0.01263 -0.01889 -0.03146 2.04891 A86 2.11840 0.00170 0.00425 0.00119 0.00540 2.12379 A87 2.08440 0.00388 0.00837 0.01766 0.02598 2.11038 A88 1.84221 0.00145 0.00136 0.00282 0.00416 1.84637 A89 1.87967 0.00493 0.01217 -0.00222 0.00981 1.88948 A90 1.91667 -0.00176 -0.00448 -0.00469 -0.00910 1.90757 A91 1.90871 -0.00059 -0.00034 0.00578 0.00536 1.91406 A92 1.91454 -0.00163 -0.00389 -0.00421 -0.00803 1.90651 A93 1.90943 -0.00071 -0.00051 0.00461 0.00403 1.91346 A94 1.93399 -0.00010 -0.00247 0.00070 -0.00178 1.93221 A95 1.84197 0.00171 0.00224 0.00278 0.00506 1.84704 D1 -0.48802 -0.00016 -0.00162 -0.00847 -0.01039 -0.49841 D2 2.83636 -0.00076 -0.00538 -0.03307 -0.03791 2.79845 D3 1.76553 -0.00219 -0.00582 -0.00441 -0.01089 1.75464 D4 -1.19328 -0.00279 -0.00958 -0.02902 -0.03841 -1.23169 D5 -2.49450 0.00045 0.00256 -0.00117 0.00118 -2.49332 D6 0.82988 -0.00015 -0.00120 -0.02577 -0.02633 0.80355 D7 0.46090 0.00030 0.00302 -0.00296 -0.00009 0.46081 D8 -2.68385 -0.00010 0.00087 -0.01214 -0.01135 -2.69520 D9 -1.76169 -0.00223 -0.00790 -0.01776 -0.02517 -1.78686 D10 1.37675 -0.00263 -0.01006 -0.02694 -0.03643 1.34031 D11 2.48657 0.00056 0.00413 -0.00002 0.00409 2.49066 D12 -0.65818 0.00016 0.00198 -0.00920 -0.00717 -0.66535 D13 0.79525 0.00537 0.01969 0.05452 0.07450 0.86975 D14 -1.29166 0.00041 0.00054 0.01092 0.01213 -1.27953 D15 2.90403 0.00405 0.01364 0.05990 0.07401 2.97804 D16 3.06498 0.00508 0.02322 0.06375 0.08665 -3.13155 D17 0.97807 0.00012 0.00406 0.02015 0.02429 1.00235 D18 -1.10942 0.00377 0.01717 0.06913 0.08616 -1.02326 D19 -1.21508 0.00191 0.00793 0.04267 0.05061 -1.16447 D20 2.98120 -0.00306 -0.01123 -0.00093 -0.01176 2.96944 D21 0.89370 0.00059 0.00188 0.04806 0.05012 0.94382 D22 -0.05292 -0.00063 -0.00271 0.01474 0.01181 -0.04112 D23 -3.14152 -0.00092 -0.00479 -0.01651 -0.02131 3.12035 D24 2.89410 -0.00149 -0.00473 0.03244 0.02888 2.92298 D25 -0.19450 -0.00178 -0.00681 0.00119 -0.00423 -0.19873 D26 0.84013 0.00031 -0.00054 -0.00005 -0.00141 0.83873 D27 3.05047 0.00137 0.00417 0.03893 0.04226 3.09273 D28 -1.11753 -0.00260 -0.01010 -0.03334 -0.04345 -1.16097 D29 -2.11297 -0.00010 -0.00219 -0.02478 -0.02714 -2.14011 D30 0.09737 0.00096 0.00252 0.01419 0.01652 0.11389 D31 2.21256 -0.00300 -0.01175 -0.05808 -0.06918 2.14338 D32 0.63224 0.00076 0.00474 -0.01920 -0.01395 0.61829 D33 -1.47356 -0.00368 -0.01479 -0.08858 -0.10271 -1.57627 D34 2.78230 -0.00044 -0.00171 -0.05830 -0.05994 2.72236 D35 -2.55798 0.00100 0.00701 0.00864 0.01625 -2.54173 D36 1.61941 -0.00344 -0.01252 -0.06074 -0.07252 1.54689 D37 -0.40792 -0.00020 0.00056 -0.03046 -0.02974 -0.43766 D38 -0.66941 -0.00204 -0.00761 0.00704 -0.00084 -0.67025 D39 2.57351 -0.00172 -0.00586 0.02633 0.02007 2.59358 D40 1.42264 0.00004 0.00161 0.05027 0.05303 1.47567 D41 -1.61763 0.00035 0.00336 0.06956 0.07395 -1.54368 D42 -2.80401 0.00138 0.00575 0.06042 0.06640 -2.73761 D43 0.43891 0.00170 0.00750 0.07970 0.08731 0.52622 D44 0.12588 -0.00121 -0.00334 -0.00506 -0.00788 0.11800 D45 -3.01243 -0.00080 -0.00110 0.00451 0.00380 -3.00863 D46 -3.11200 -0.00179 -0.00540 -0.02479 -0.02993 3.14125 D47 0.03287 -0.00138 -0.00316 -0.01523 -0.01825 0.01462 D48 -0.01685 -0.00038 -0.00157 -0.02448 -0.02593 -0.04278 D49 2.06391 0.00059 0.00094 -0.00849 -0.00744 2.05647 D50 -2.09829 -0.00115 -0.00384 -0.03656 -0.04022 -2.13851 D51 -3.05902 -0.00012 -0.00003 -0.00583 -0.00602 -3.06504 D52 -0.97826 0.00085 0.00248 0.01016 0.01248 -0.96578 D53 1.14272 -0.00089 -0.00230 -0.01792 -0.02030 1.12242 D54 -0.23827 -0.00299 -0.00719 -0.00701 -0.01415 -0.25242 D55 2.91588 -0.00160 -0.00195 0.01905 0.01736 2.93324 D56 -2.51099 -0.00224 -0.01607 -0.01581 -0.03222 -2.54322 D57 0.64317 -0.00085 -0.01083 0.01025 -0.00071 0.64245 D58 1.72712 -0.00134 -0.00548 -0.01697 -0.02245 1.70467 D59 -1.40191 0.00006 -0.00024 0.00910 0.00906 -1.39285 D60 -1.48040 -0.00224 -0.01087 -0.01994 -0.03027 -1.51067 D61 1.64353 -0.00090 -0.00385 0.03646 0.03253 1.67607 D62 0.66747 0.00032 0.00269 0.01537 0.01865 0.68612 D63 -2.49179 0.00166 0.00971 0.07177 0.08146 -2.41033 D64 2.69609 0.00116 0.00108 0.05318 0.05406 2.75015 D65 -0.46316 0.00250 0.00809 0.10959 0.11686 -0.34630 D66 -0.00909 -0.00064 -0.00359 0.00535 0.00251 -0.00658 D67 -3.14123 0.00101 0.00290 0.02227 0.02585 -3.11538 D68 3.12165 -0.00186 -0.00811 -0.01732 -0.02513 3.09652 D69 -0.01049 -0.00021 -0.00161 -0.00040 -0.00179 -0.01228 D70 3.14119 -0.00098 -0.00286 -0.02427 -0.02749 3.11370 D71 -0.01452 -0.00142 -0.00504 -0.03527 -0.04048 -0.05500 D72 0.01038 0.00021 0.00164 -0.00186 -0.00034 0.01005 D73 3.13786 -0.00022 -0.00054 -0.01286 -0.01333 3.12453 D74 -0.26856 0.00110 0.00281 -0.02119 -0.01765 -0.28621 D75 1.82441 0.00229 0.00871 0.00490 0.01392 1.83833 D76 -2.37882 0.00297 0.01031 0.01441 0.02553 -2.35330 D77 2.86114 -0.00093 -0.00535 -0.04260 -0.04727 2.81386 D78 -1.32907 0.00026 0.00056 -0.01651 -0.01571 -1.34478 D79 0.75088 0.00094 0.00216 -0.00700 -0.00410 0.74678 D80 0.00681 0.00013 0.00105 0.00223 0.00307 0.00988 D81 -3.13597 -0.00022 -0.00066 -0.00246 -0.00342 -3.13938 D82 -3.12446 0.00194 0.00817 0.02090 0.02948 -3.09498 D83 0.01595 0.00160 0.00645 0.01621 0.02299 0.03894 D84 -0.00081 0.00008 -0.00003 -0.00334 -0.00317 -0.00398 D85 -3.13947 -0.00001 -0.00032 -0.00035 -0.00051 -3.13998 D86 -3.14140 0.00036 0.00144 0.00062 0.00208 -3.13933 D87 0.00313 0.00028 0.00114 0.00361 0.00473 0.00786 D88 3.13816 0.00019 0.00109 0.00496 0.00605 -3.13898 D89 0.00100 0.00015 0.00086 0.00131 0.00217 0.00317 D90 -0.00475 -0.00018 -0.00082 -0.00023 -0.00104 -0.00578 D91 3.14128 -0.00022 -0.00105 -0.00389 -0.00491 3.13636 D92 -0.00585 -0.00012 -0.00092 0.00331 0.00235 -0.00350 D93 -3.13325 0.00033 0.00129 0.01449 0.01569 -3.11756 D94 3.13242 -0.00003 -0.00062 0.00000 -0.00058 3.13185 D95 0.00502 0.00042 0.00160 0.01117 0.01276 0.01778 D96 0.00187 -0.00023 -0.00089 -0.00571 -0.00660 -0.00473 D97 3.13819 0.00002 0.00010 0.00033 0.00046 3.13865 D98 -3.13601 -0.00032 -0.00120 -0.00201 -0.00328 -3.13929 D99 0.00031 -0.00007 -0.00021 0.00404 0.00378 0.00409 D100 -0.00519 0.00008 0.00031 0.00460 0.00488 -0.00031 D101 3.13567 0.00021 0.00084 0.00626 0.00708 -3.14043 D102 -3.14149 -0.00018 -0.00069 -0.00148 -0.00220 3.13950 D103 -0.00063 -0.00005 -0.00017 0.00018 0.00000 -0.00063 D104 0.00359 0.00002 -0.00002 -0.00138 -0.00139 0.00220 D105 -3.13945 0.00009 0.00038 0.00059 0.00098 -3.13846 D106 -3.13727 -0.00011 -0.00054 -0.00304 -0.00360 -3.14087 D107 0.00288 -0.00004 -0.00014 -0.00107 -0.00122 0.00166 D108 0.00148 0.00006 0.00030 -0.00084 -0.00051 0.00097 D109 3.13865 0.00010 0.00053 0.00281 0.00335 -3.14118 D110 -3.13866 -0.00001 -0.00009 -0.00281 -0.00290 -3.14156 D111 -0.00149 0.00002 0.00014 0.00083 0.00097 -0.00052 D112 -3.14060 0.00036 0.00178 0.02129 0.02349 -3.11710 D113 0.01933 0.00066 0.00377 0.02916 0.03327 0.05260 D114 0.01860 -0.00090 -0.00498 -0.03466 -0.04017 -0.02157 D115 -3.10467 -0.00060 -0.00299 -0.02679 -0.03039 -3.13506 D116 3.13877 -0.00027 -0.00127 -0.01688 -0.01827 3.12050 D117 -0.00902 -0.00053 -0.00300 -0.02436 -0.02735 -0.03637 D118 -0.02002 0.00101 0.00548 0.03790 0.04341 0.02339 D119 3.11538 0.00075 0.00374 0.03042 0.03433 -3.13348 D120 -0.00173 0.00021 0.00126 0.00779 0.00889 0.00716 D121 -3.13480 0.00017 0.00120 0.00417 0.00530 -3.12950 D122 3.12183 -0.00010 -0.00073 -0.00009 -0.00101 3.12082 D123 -0.01125 -0.00015 -0.00080 -0.00371 -0.00460 -0.01584 D124 -0.01370 0.00045 0.00220 0.01602 0.01825 0.00455 D125 -3.13303 -0.00049 -0.00197 -0.02067 -0.02267 3.12748 D126 3.11946 0.00049 0.00226 0.01957 0.02178 3.14124 D127 0.00013 -0.00044 -0.00191 -0.01712 -0.01914 -0.01901 D128 0.01219 -0.00035 -0.00170 -0.01242 -0.01408 -0.00189 D129 -3.11920 -0.00086 -0.00373 -0.03307 -0.03681 3.12718 D130 3.13527 0.00047 0.00186 0.01802 0.01994 -3.12797 D131 0.00388 -0.00004 -0.00017 -0.00263 -0.00279 0.00110 D132 3.04690 0.00084 0.00339 0.02791 0.03092 3.07782 D133 -0.07428 -0.00009 -0.00063 -0.00585 -0.00637 -0.08065 D134 0.00508 -0.00038 -0.00218 -0.01512 -0.01722 -0.01214 D135 -3.13044 -0.00012 -0.00048 -0.00773 -0.00815 -3.13859 D136 3.13446 0.00021 0.00020 0.00964 0.00999 -3.13873 D137 -0.00106 0.00047 0.00191 0.01703 0.01907 0.01801 D138 0.06831 0.00016 0.00088 0.00990 0.01066 0.07897 D139 -3.06214 -0.00042 -0.00139 -0.01276 -0.01400 -3.07614 D140 -0.11232 -0.00074 -0.00246 -0.01325 -0.01571 -0.12803 D141 -2.19636 -0.00070 -0.00247 -0.00419 -0.00662 -2.20298 D142 1.96110 0.00092 0.00370 -0.00578 -0.00205 1.95905 D143 0.11454 0.00076 0.00248 0.01175 0.01421 0.12874 D144 2.19993 0.00063 0.00209 0.00240 0.00444 2.20437 D145 -1.95842 -0.00098 -0.00379 0.00353 -0.00030 -1.95872 Item Value Threshold Converged? Maximum Force 0.058756 0.000450 NO RMS Force 0.008309 0.000300 NO Maximum Displacement 0.330729 0.001800 NO RMS Displacement 0.090898 0.001200 NO Predicted change in Energy=-1.818578D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071762 -0.022191 0.083651 2 7 0 0.187552 -0.027503 1.556208 3 6 0 1.406371 0.003779 2.182328 4 6 0 2.605910 -0.013622 1.230278 5 7 0 2.408717 0.714245 -0.020291 6 6 0 1.211390 0.675712 -0.656045 7 8 0 1.021071 1.150587 -1.771234 8 6 0 3.520515 1.371723 -0.695400 9 1 0 4.417773 1.246626 -0.090683 10 1 0 3.687198 0.940872 -1.683796 11 1 0 3.319860 2.436450 -0.826707 12 1 0 2.874793 -1.069778 1.064826 13 1 0 3.422962 0.437001 1.783342 14 8 0 1.596961 0.023132 3.389597 15 6 0 -1.122409 -0.282628 2.217295 16 6 0 -1.741683 -1.486055 1.522870 17 6 0 -1.333758 -2.020430 0.319417 18 6 0 -0.193906 -1.440947 -0.466668 19 1 0 0.716787 -2.051943 -0.404500 20 1 0 -0.435964 -1.353681 -1.528336 21 6 0 -2.213787 -3.114531 0.029159 22 6 0 -3.150751 -3.180179 1.104361 23 7 0 -2.833361 -2.176955 1.986056 24 1 0 -3.302431 -1.985258 2.849219 25 6 0 -4.165278 -4.144462 1.147663 26 6 0 -4.240856 -5.049800 0.093081 27 6 0 -3.328999 -4.999519 -0.982723 28 6 0 -2.320340 -4.042458 -1.023290 29 1 0 -1.625419 -4.012663 -1.854818 30 1 0 -3.419091 -5.718421 -1.788588 31 1 0 -5.016602 -5.805804 0.100252 32 1 0 -4.869560 -4.185671 1.971577 33 6 0 -1.134125 -0.379618 3.737016 34 6 0 -0.877065 -1.590477 4.398973 35 6 0 -0.915235 -1.691163 5.798202 36 6 0 -1.227891 -0.539251 6.500526 37 6 0 -1.497675 0.662609 5.851170 38 6 0 -1.466755 0.774498 4.473973 39 1 0 -1.676938 1.719134 3.987548 40 8 0 -1.794554 1.635466 6.777237 41 6 0 -1.597044 1.026633 8.059301 42 8 0 -1.345623 -0.370531 7.859125 43 1 0 -2.500440 1.146924 8.658417 44 1 0 -0.738446 1.487016 8.557238 45 1 0 -0.706318 -2.621759 6.308763 46 1 0 -0.616918 -2.466932 3.820781 47 1 0 -1.731114 0.602998 1.977438 48 1 0 -0.801491 0.585591 -0.164390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.477112 0.000000 3 C 2.487228 1.370593 0.000000 4 C 2.781498 2.440261 1.531534 0.000000 5 N 2.452447 2.822961 2.522100 1.460341 0.000000 6 C 1.527406 2.537088 2.923333 2.445011 1.356193 7 O 2.391066 3.626916 4.134523 3.588338 2.276348 8 C 3.800501 4.258663 3.823898 2.542424 1.457445 9 H 4.530794 4.714915 3.972378 2.572161 2.079589 10 H 4.137962 4.866507 4.585546 3.251472 2.110243 11 H 4.174183 4.643350 4.316668 3.277769 2.108668 12 H 3.149146 2.923877 2.134853 1.102332 2.139496 13 H 3.785545 3.276466 2.100836 1.084673 2.087737 14 O 3.641094 2.313074 1.222373 2.383692 3.572662 15 C 2.458925 1.489337 2.545188 3.866126 4.297604 16 C 2.739130 2.418767 3.544677 4.599481 4.944541 17 C 2.454390 2.795674 3.882804 4.514191 4.647576 18 C 1.544765 2.497071 3.415451 3.571533 3.408483 19 H 2.185004 2.867546 3.375381 3.224287 3.265277 20 H 2.151547 3.414957 4.359579 4.319572 3.826582 21 C 3.845682 4.198577 5.240758 5.855578 6.002458 22 C 4.625941 4.613871 5.662771 6.571307 6.880339 23 N 4.086795 3.732403 4.771735 5.902277 6.313782 24 H 4.784055 4.205314 5.154981 6.435589 6.938199 25 C 6.006476 6.005280 7.022942 7.932190 8.257636 26 C 6.623867 6.853832 7.860967 8.575226 8.800789 27 C 6.121775 6.597973 7.581179 8.060997 8.154432 28 C 4.807288 5.391029 6.366820 6.751149 6.782050 29 H 4.749942 5.550087 6.451520 6.588951 6.479460 30 H 6.938182 7.522106 8.473302 8.829434 8.858296 31 H 7.703370 7.911498 8.907350 9.639969 9.882354 32 H 6.731679 6.560281 7.548723 8.592913 8.997223 33 C 3.863805 2.574245 3.003026 4.517250 5.278789 34 C 4.688476 3.414325 3.559389 4.965704 5.969757 35 C 6.034545 4.688115 4.619224 6.006541 7.119656 36 C 6.567552 5.168331 5.087342 6.538335 7.570814 37 C 6.016342 4.665078 4.725245 6.216860 7.052419 38 C 4.719818 3.448666 3.755063 5.265861 5.934755 39 H 4.618504 3.526823 3.963339 5.380313 5.810779 40 O 7.143882 5.826950 5.832795 7.269960 8.045030 41 C 8.215591 6.825409 6.678738 8.085945 9.023497 42 O 7.911278 6.495773 6.319779 7.725517 8.795283 43 H 9.028271 7.684137 7.649162 9.088395 9.980331 44 H 8.644989 7.222581 6.887649 8.192740 9.169286 45 H 6.790816 5.487800 5.327698 6.600321 7.803158 46 H 4.518538 3.424366 3.589240 4.807916 5.833369 47 H 2.688429 2.063066 3.200758 4.443899 4.597988 48 H 1.092472 2.077148 3.274179 3.730219 3.216014 6 7 8 9 10 6 C 0.000000 7 O 1.226937 0.000000 8 C 2.412061 2.730117 0.000000 9 H 3.305521 3.790918 1.089222 0.000000 10 H 2.693735 2.675791 1.091029 1.779111 0.000000 11 H 2.752266 2.798214 1.091397 1.778434 1.762468 12 H 2.962269 4.050869 3.078357 3.013588 3.501091 13 H 3.301309 4.348942 2.650921 2.270927 3.513510 14 O 4.116035 5.313848 4.712319 4.643949 5.563331 15 C 3.823757 4.749419 5.725156 6.193464 6.312510 16 C 4.259289 5.043394 6.385793 6.928925 6.756140 17 C 3.833860 4.468937 6.008371 6.627363 6.163779 18 C 2.547738 3.145491 4.664800 5.350888 4.713537 19 H 2.783524 3.495247 4.434749 4.967528 4.406458 20 H 2.755558 2.907458 4.875996 5.690976 4.721187 21 C 5.154345 5.647739 7.316671 7.937987 7.362209 22 C 6.082368 6.665485 8.274343 8.849141 8.456621 23 N 5.610563 6.328224 7.755969 8.283278 8.105945 24 H 6.304142 7.062208 8.389650 8.870718 8.829800 25 C 7.442848 7.965910 9.638288 10.211077 9.774413 26 C 7.941641 8.343162 10.104283 10.707502 10.094527 27 C 7.275307 7.574211 9.359013 9.991123 9.219912 28 C 5.905007 6.220303 7.970976 8.616631 7.833285 29 H 5.609403 5.802590 7.537672 8.203198 7.265718 30 H 7.975522 8.179158 9.981149 10.621262 9.739431 31 H 9.020527 9.399327 11.181785 11.780520 11.156011 32 H 8.216775 8.785433 10.411088 10.955242 10.623620 33 C 5.090593 6.109600 6.661770 6.936823 7.373876 34 C 5.920343 7.013403 7.352957 7.499432 8.015005 35 C 7.195966 8.313916 8.439432 8.470569 9.170076 36 C 7.657854 8.737013 8.830658 8.860412 9.660848 37 C 7.048621 8.042590 8.279049 8.404714 9.150741 38 C 5.787858 6.733004 7.207771 7.462349 8.031752 39 H 5.567236 6.384831 7.004585 7.348519 7.844985 40 O 8.075302 9.013279 9.173866 9.268900 10.105500 41 C 9.163389 10.173953 10.146590 10.131567 11.084156 42 O 8.952154 10.032889 9.994731 9.951451 10.868137 43 H 10.037874 11.008119 11.126380 11.154298 12.053659 44 H 9.452231 10.482673 10.186430 10.071292 11.169753 45 H 7.940999 9.082996 9.103423 9.064966 9.791645 46 H 5.767226 6.858578 7.228383 7.378223 7.774247 47 H 3.949537 4.682619 5.942609 6.519217 6.548045 48 H 2.074014 2.494574 4.424896 5.261474 4.752173 11 12 13 14 15 11 H 0.000000 12 H 4.008693 0.000000 13 H 3.289496 1.757025 0.000000 14 O 5.154581 2.869123 2.466905 0.000000 15 C 6.032669 4.233842 4.622400 2.977038 0.000000 16 C 6.820981 4.657783 5.517205 4.112038 1.521172 17 C 6.544734 4.378501 5.550534 4.710760 2.581969 18 C 5.245035 3.449660 4.655209 4.496833 3.067162 19 H 5.205758 2.789364 4.278419 4.413140 3.658815 20 H 5.381783 4.214997 5.391202 5.496768 3.955770 21 C 7.884614 5.580973 6.889374 5.971538 3.741486 22 C 8.783186 6.384555 7.533838 6.166383 3.707910 23 N 8.188850 5.887064 6.783468 5.141795 2.563065 24 H 8.770329 6.494632 7.227333 5.322563 2.837388 25 C 10.160405 7.682652 8.886803 7.456440 5.031593 26 C 10.679624 8.210805 9.575807 8.407245 6.079715 27 C 9.976237 7.623802 9.099222 8.283072 6.112137 28 C 8.592249 6.339279 7.805655 7.165740 5.106149 29 H 8.191694 6.118562 7.649958 7.360384 5.545114 30 H 10.622646 8.328555 9.872264 9.216279 7.132299 31 H 11.759702 9.253889 10.631634 9.409330 7.081814 32 H 10.897224 8.396785 9.495813 7.844788 5.416204 33 C 6.971068 4.867067 5.025013 2.782398 1.522857 34 C 7.819083 5.046197 5.426088 3.121439 2.555461 35 C 8.880464 6.095513 6.282367 3.879602 3.853542 36 C 9.122783 6.830835 6.695919 4.239569 4.292208 37 C 8.423135 6.710345 6.388333 4.005627 3.773506 38 C 7.332870 5.820024 5.591309 3.335683 2.515688 39 H 6.975642 6.085933 5.701875 3.735289 2.729166 40 O 9.198846 7.858293 7.321050 5.057479 4.992387 41 C 10.253032 8.562415 8.058275 5.745853 6.005703 42 O 10.251320 8.028908 7.765736 5.365674 5.646928 43 H 11.202962 9.563970 9.102601 6.768462 6.740225 44 H 10.267897 8.702237 8.019073 5.856757 6.593477 45 H 9.628630 6.536962 6.847365 4.563121 4.731255 46 H 7.819241 4.662550 5.376302 3.359702 2.756424 47 H 6.061114 4.984517 5.160400 3.661491 1.101084 48 H 4.566166 4.215006 4.654218 4.324321 2.555234 16 17 18 19 20 16 C 0.000000 17 C 1.378499 0.000000 18 C 2.521093 1.500997 0.000000 19 H 3.174754 2.174807 1.098428 0.000000 20 H 3.321489 2.159811 1.092404 1.754826 0.000000 21 C 2.259643 1.433791 2.669577 3.147287 2.947378 22 C 2.242918 2.294040 3.773061 4.302027 4.199674 23 N 1.372459 2.247442 3.677538 4.281815 4.333157 24 H 2.108160 3.205746 4.577587 5.171581 5.270532 25 C 3.616866 3.635245 5.068219 5.533752 5.371891 26 C 4.581533 4.204704 5.451141 5.814891 5.546846 27 C 4.598043 3.814647 4.770592 5.038942 4.686095 28 C 3.654172 2.620077 3.405790 3.683639 3.321967 29 H 4.219721 2.963336 3.254214 3.381387 2.931140 30 H 5.629598 4.739983 5.517796 5.697741 5.293178 31 H 5.604388 5.285871 6.529300 6.871536 6.592112 32 H 4.156065 4.463160 5.944769 6.434735 6.318729 33 C 2.548680 3.796326 4.436371 4.834738 5.400014 34 C 3.005069 4.127494 4.915641 5.081995 5.948415 35 C 4.359306 5.504604 6.311222 6.423953 7.349950 36 C 5.092885 6.356981 7.100984 7.331398 8.108827 37 C 4.838438 6.150273 6.785267 7.169801 7.723327 38 C 3.727559 5.008957 5.562219 6.046166 6.451310 39 H 4.043768 5.249504 5.659111 6.264265 6.434841 40 O 6.111878 7.435142 8.031223 8.454653 8.931030 41 C 7.004245 8.322242 8.986095 9.298783 9.946697 42 O 6.445881 7.718128 8.472962 8.681485 9.482537 43 H 7.643580 8.996232 9.761370 10.135076 10.690418 44 H 7.702465 8.973197 9.502651 9.744469 10.482360 45 H 5.026587 6.052069 6.896618 6.886059 7.943629 46 H 2.740002 3.601774 4.428748 4.450167 5.466730 47 H 2.137963 3.128785 3.537565 4.326032 4.218584 48 H 2.832407 2.703465 2.137145 3.052770 2.398903 21 22 23 24 25 21 C 0.000000 22 C 1.427680 0.000000 23 N 2.256627 1.372801 0.000000 24 H 3.226940 2.120229 1.000912 0.000000 25 C 2.473889 1.400350 2.519521 2.881312 0.000000 26 C 2.803277 2.388828 3.717208 4.227098 1.391939 27 C 2.412630 2.774471 4.126278 4.875475 2.443160 28 C 1.407143 2.441313 3.577633 4.493651 2.850832 29 H 2.168453 3.431677 4.425072 5.389871 3.934863 30 H 3.396647 3.857957 5.208934 5.954777 3.414046 31 H 3.886358 3.373950 4.635876 5.009169 2.140533 32 H 3.460269 2.171953 2.860290 2.840417 1.084687 33 C 4.732189 4.340598 3.030459 2.840389 5.483309 34 C 4.817140 4.307119 3.161205 2.905166 5.282632 35 C 6.082275 5.408036 4.295074 3.805483 6.181340 36 C 7.034391 6.307971 5.063600 4.441475 7.090764 37 C 6.976777 6.327076 4.978583 4.390906 7.235124 38 C 5.953065 5.461649 4.094926 3.691313 6.522464 39 H 6.270675 5.872662 4.530209 4.202444 6.974133 40 O 8.262855 7.563810 6.210401 5.550915 8.409518 41 C 9.056091 8.275414 6.976802 6.254981 9.005931 42 O 8.342159 7.535215 6.322142 5.615657 8.199801 43 H 9.628409 8.729862 7.461864 6.648348 9.337123 44 H 9.801989 9.118515 7.809852 7.156269 9.917586 45 H 6.476782 5.776927 4.838177 4.371885 6.396872 46 H 4.164826 3.782588 2.891872 2.896191 4.748739 47 H 4.224782 4.134013 2.990512 3.150890 5.399264 48 H 3.965217 4.616252 4.047787 4.684635 5.950626 26 27 28 29 30 26 C 0.000000 27 C 1.411157 0.000000 28 C 2.439140 1.391045 0.000000 29 H 3.422057 2.153282 1.084086 0.000000 30 H 2.159404 1.083677 2.145178 2.476138 0.000000 31 H 1.083224 2.161234 3.411974 4.305552 2.475357 32 H 2.161189 3.429805 3.935513 5.019530 4.311846 33 C 6.688844 6.959661 6.122419 6.686478 8.015995 34 C 6.467049 6.826141 6.123414 6.748105 7.860517 35 C 7.408685 7.921643 7.350896 8.028851 8.946926 36 C 8.395140 8.961454 8.371005 9.057284 10.016715 37 C 8.562258 9.061763 8.370940 9.014252 10.137815 38 C 7.798097 8.159826 7.358776 7.936982 9.229805 39 H 8.219429 8.518990 7.662793 8.184705 9.576850 40 O 9.764994 10.324462 9.662478 10.317089 11.405793 41 C 10.362116 11.003289 10.426519 11.121379 12.074623 42 O 9.517846 10.175441 9.660768 10.378059 11.223973 43 H 10.714169 11.463719 10.986245 11.743726 12.534624 44 H 11.253391 11.823576 11.174256 11.808645 12.889542 45 H 7.551360 8.105428 7.640841 8.332071 9.083806 46 H 5.805160 6.069846 5.371122 5.968148 7.063241 47 H 6.465581 6.534828 5.561638 6.000140 7.549341 48 H 6.607054 6.184774 4.946054 4.967932 7.016439 31 32 33 34 35 31 H 0.000000 32 H 2.479579 0.000000 33 C 7.598893 5.617498 0.000000 34 C 7.306419 5.344839 1.403726 0.000000 35 C 8.137452 6.041715 2.452866 1.403366 0.000000 36 C 9.113420 6.860723 2.769705 2.375853 1.384888 37 C 9.343248 7.065881 2.384965 2.751442 2.425342 38 C 8.662057 6.514933 1.409161 2.438538 2.852585 39 H 9.104346 7.008830 2.182241 3.429664 3.935579 40 O 10.504105 8.150808 3.706707 4.111524 3.577452 41 C 11.032771 8.656666 4.568806 4.556933 3.600534 42 O 10.159646 7.850902 4.127542 3.698712 2.485298 43 H 11.309893 8.874860 5.330792 5.317102 4.329947 44 H 11.958614 9.623742 5.184152 5.175069 4.212405 45 H 8.201359 6.212052 3.438619 2.177153 1.081817 46 H 6.659401 4.945562 2.152068 1.081737 2.144995 47 H 7.442513 5.725489 2.101914 3.377064 4.530681 48 H 7.660753 6.623933 4.032771 5.056211 6.383498 36 37 38 39 40 36 C 0.000000 37 C 1.392449 0.000000 38 C 2.426913 1.382080 0.000000 39 H 3.408373 2.149760 1.083108 0.000000 40 O 2.264303 1.375567 2.480673 2.793421 0.000000 41 C 2.240100 2.240140 3.596543 4.130994 1.432960 42 O 1.374089 2.263268 3.575614 4.411982 2.322938 43 H 3.019778 3.020055 4.326289 4.777301 2.067798 44 H 2.928374 2.928972 4.208464 4.670837 2.075043 45 H 2.155378 3.409210 3.934372 5.017320 4.419014 46 H 3.357123 3.833046 3.414052 4.321412 5.192025 47 H 4.692152 3.881218 2.516344 2.299834 4.909999 48 H 6.772606 6.056201 4.689635 4.392029 7.090458 41 42 43 44 45 41 C 0.000000 42 O 1.433649 0.000000 43 H 1.090658 2.067641 0.000000 44 H 1.094113 2.075212 1.797365 0.000000 45 H 4.143494 2.807199 4.789856 4.683877 0.000000 46 H 5.579489 4.608051 6.325372 6.171102 2.494397 47 H 6.098074 5.974162 6.747089 6.712723 5.496330 48 H 8.273845 8.098583 9.002413 8.768315 7.224809 46 47 48 46 H 0.000000 47 H 3.750175 0.000000 48 H 5.023301 2.334936 0.000000 Stoichiometry C22H19N3O4 Framework group C1[X(C22H19N3O4)] Deg. of freedom 138 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 1.795501 1.580301 -0.671603 2 7 0 0.404453 1.408065 -0.205580 3 6 0 -0.152728 2.248437 0.722778 4 6 0 0.801974 3.319584 1.258300 5 7 0 1.752711 3.840298 0.279754 6 6 0 2.322129 3.013504 -0.632076 7 8 0 3.224013 3.358458 -1.389035 8 6 0 2.229669 5.215831 0.347336 9 1 0 1.729514 5.717233 1.174889 10 1 0 3.308938 5.247799 0.503856 11 1 0 2.012698 5.747836 -0.580587 12 1 0 1.300433 2.896844 2.145975 13 1 0 0.167225 4.126869 1.607445 14 8 0 -1.296942 2.194993 1.149526 15 6 0 -0.192959 0.133973 -0.693346 16 6 0 0.819545 -0.965862 -0.411992 17 6 0 2.144562 -0.776562 -0.082210 18 6 0 2.752345 0.591265 0.030221 19 1 0 2.919835 0.895518 1.072297 20 1 0 3.723011 0.646295 -0.467902 21 6 0 2.729327 -2.078059 0.058903 22 6 0 1.693880 -3.021957 -0.215283 23 7 0 0.554909 -2.309792 -0.498390 24 1 0 -0.342131 -2.699434 -0.711281 25 6 0 1.916305 -4.403660 -0.166271 26 6 0 3.197878 -4.840158 0.157048 27 6 0 4.237753 -3.924878 0.425910 28 6 0 4.014772 -2.552622 0.379016 29 1 0 4.820994 -1.858356 0.586961 30 1 0 5.224327 -4.299959 0.671554 31 1 0 3.398421 -5.903745 0.201099 32 1 0 1.120528 -5.110841 -0.374067 33 6 0 -1.604892 -0.200850 -0.231359 34 6 0 -1.843414 -0.873417 0.977446 35 6 0 -3.140881 -1.209677 1.393314 36 6 0 -4.180423 -0.854605 0.549993 37 6 0 -3.951523 -0.199550 -0.657244 38 6 0 -2.678751 0.134295 -1.080028 39 1 0 -2.521497 0.646389 -2.021385 40 8 0 -5.146599 0.017103 -1.303030 41 6 0 -6.164533 -0.434838 -0.401401 42 8 0 -5.526866 -1.076934 0.710554 43 1 0 -6.805293 -1.154274 -0.912646 44 1 0 -6.748446 0.419861 -0.046974 45 1 0 -3.325485 -1.718223 2.330133 46 1 0 -1.010034 -1.118936 1.621925 47 1 0 -0.266407 0.262089 -1.784481 48 1 0 1.806808 1.335108 -1.736144 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1873889 0.1342670 0.0843236 Standard basis: 6-31G(d) (6D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 888 primitive gaussians, 473 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2711.7771562211 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 473 RedAO= T EigKep= 3.49D-04 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-13362/179473/Gau-10091.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.002836 -0.000118 -0.001766 Ang= 0.38 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1314.92939116 A.U. after 13 cycles NFock= 13 Conv=0.69D-08 -V/T= 2.0092 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 0.001890182 0.000569909 -0.000831296 2 7 0.000902408 -0.003129238 -0.001620625 3 6 -0.003805738 0.002273496 -0.001187112 4 6 0.000238569 0.001268649 -0.000364975 5 7 -0.001959109 -0.001687985 0.002639181 6 6 -0.000095686 -0.001689145 0.000771873 7 8 0.000138936 0.000304016 0.000396832 8 6 0.002123827 -0.001872747 0.001259470 9 1 0.001857135 0.000366851 0.000562868 10 1 0.000261160 -0.001452510 -0.002058863 11 1 -0.001119954 0.002104931 0.000051100 12 1 0.000524043 0.000058244 -0.002252529 13 1 0.003329153 0.002269161 0.001728434 14 8 0.000228841 -0.002014368 -0.001880581 15 6 -0.004614604 0.001337369 0.000605890 16 6 0.011637430 0.004604023 -0.004654334 17 6 0.001900218 0.001626123 0.003135280 18 6 -0.001498518 0.001094994 0.002127100 19 1 0.000639368 -0.001162800 0.001166706 20 1 -0.000862912 0.000317607 -0.002581955 21 6 -0.003424693 -0.002691978 -0.000001093 22 6 -0.001114101 -0.006789681 -0.006887331 23 7 -0.002721459 0.001861121 0.001513294 24 1 -0.002530781 0.000801704 0.006966428 25 6 0.001864689 0.000438796 -0.001900309 26 6 0.002285217 0.002564059 0.000419911 27 6 0.000814766 0.002876274 0.002523383 28 6 -0.002218361 -0.000689612 0.002149540 29 1 0.001334374 0.000079125 -0.001526264 30 1 -0.000145172 -0.001282573 -0.001422466 31 1 -0.001564615 -0.001628471 -0.000129314 32 1 -0.000999776 0.000018185 0.001260223 33 6 0.001215192 -0.004476890 0.001109795 34 6 -0.000834030 0.004616315 -0.000117649 35 6 -0.001390295 0.004409648 0.000681515 36 6 0.000925048 -0.001030881 -0.001196025 37 6 0.001110779 0.000053130 -0.001458783 38 6 -0.000299428 -0.001692598 0.004114262 39 1 -0.000213116 0.001233914 -0.000870414 40 8 0.000037009 -0.001119223 -0.000495741 41 6 -0.000654208 -0.001105874 -0.001821224 42 8 -0.000042858 0.000042772 -0.000994557 43 1 -0.002364939 0.000324016 0.001606938 44 1 0.002385826 0.000799369 0.000518780 45 1 0.000334088 -0.001652677 0.000765287 46 1 0.000517505 -0.001754566 -0.001633084 47 1 -0.001441759 -0.000157281 -0.001113742 48 1 -0.002579653 0.000767299 0.000926176 ------------------------------------------------------------------- Cartesian Forces: Max 0.011637430 RMS 0.002257174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007346712 RMS 0.001232302 Search for a local minimum. Step number 3 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.17D-02 DEPred=-1.82D-02 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 5.20D-01 DXNew= 8.4853D-01 1.5606D+00 Trust test= 1.19D+00 RLast= 5.20D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00575 0.00614 0.00862 0.00938 0.00973 Eigenvalues --- 0.01092 0.01123 0.01323 0.01383 0.01421 Eigenvalues --- 0.01469 0.01767 0.01909 0.02025 0.02289 Eigenvalues --- 0.02544 0.02720 0.02788 0.02807 0.02810 Eigenvalues --- 0.02815 0.02816 0.02819 0.02837 0.02856 Eigenvalues --- 0.02863 0.02864 0.02866 0.02866 0.02885 Eigenvalues --- 0.03058 0.03092 0.03413 0.03518 0.03845 Eigenvalues --- 0.04618 0.04808 0.05395 0.05852 0.05932 Eigenvalues --- 0.06597 0.06713 0.07409 0.07426 0.07453 Eigenvalues --- 0.07613 0.08482 0.08987 0.09954 0.10377 Eigenvalues --- 0.11388 0.11805 0.12071 0.14221 0.15941 Eigenvalues --- 0.15992 0.15996 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16022 Eigenvalues --- 0.16181 0.18729 0.20481 0.21994 0.22011 Eigenvalues --- 0.22396 0.22605 0.23402 0.23712 0.23767 Eigenvalues --- 0.23874 0.24079 0.24454 0.24620 0.24828 Eigenvalues --- 0.24961 0.24976 0.24993 0.24998 0.25043 Eigenvalues --- 0.27753 0.28675 0.29548 0.30764 0.30866 Eigenvalues --- 0.30920 0.31660 0.31758 0.31826 0.32047 Eigenvalues --- 0.32100 0.32103 0.32133 0.32150 0.32167 Eigenvalues --- 0.32225 0.32425 0.33192 0.33247 0.33301 Eigenvalues --- 0.33328 0.33356 0.33373 0.33390 0.33570 Eigenvalues --- 0.34843 0.37207 0.37624 0.37777 0.39640 Eigenvalues --- 0.40327 0.44850 0.45261 0.47784 0.48724 Eigenvalues --- 0.49891 0.50350 0.50900 0.51078 0.52609 Eigenvalues --- 0.53044 0.54754 0.55818 0.56032 0.56603 Eigenvalues --- 0.56742 0.56946 0.57193 0.59425 0.64800 Eigenvalues --- 0.73940 0.99784 1.00424 RFO step: Lambda=-1.81760761D-03 EMin= 5.75030005D-03 Quartic linear search produced a step of -0.04961. Iteration 1 RMS(Cart)= 0.02990855 RMS(Int)= 0.00028009 Iteration 2 RMS(Cart)= 0.00056003 RMS(Int)= 0.00004358 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00004358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79134 -0.00210 -0.00056 -0.00313 -0.00372 2.78762 R2 2.88638 0.00066 -0.00010 0.00291 0.00280 2.88917 R3 2.91918 0.00021 -0.00006 0.00255 0.00245 2.92164 R4 2.06447 0.00228 0.00150 0.00458 0.00608 2.07055 R5 2.59005 -0.00108 0.00129 -0.00384 -0.00254 2.58750 R6 2.81444 0.00106 -0.00087 0.00498 0.00412 2.81856 R7 2.89418 0.00139 -0.00052 0.00505 0.00457 2.89875 R8 2.30995 -0.00185 -0.00061 -0.00075 -0.00135 2.30860 R9 2.75964 -0.00348 -0.00080 -0.00795 -0.00875 2.75089 R10 2.08311 0.00041 0.00074 0.00013 0.00087 2.08398 R11 2.04974 0.00433 0.00169 0.01023 0.01192 2.06166 R12 2.56283 0.00191 0.00148 0.00149 0.00297 2.56580 R13 2.75417 0.00208 -0.00029 0.00560 0.00531 2.75948 R14 2.31858 -0.00027 -0.00088 0.00112 0.00024 2.31882 R15 2.05833 0.00180 0.00138 0.00323 0.00462 2.06295 R16 2.06175 0.00248 0.00132 0.00532 0.00664 2.06839 R17 2.06244 0.00225 0.00130 0.00470 0.00600 2.06844 R18 2.87460 -0.00425 -0.00064 -0.01302 -0.01363 2.86097 R19 2.87778 0.00030 -0.00029 0.00143 0.00114 2.87893 R20 2.08075 0.00091 0.00091 0.00140 0.00231 2.08306 R21 2.60498 -0.00246 -0.00116 -0.00314 -0.00428 2.60070 R22 2.59357 0.00673 -0.00474 0.01679 0.01205 2.60563 R23 2.83647 -0.00038 0.00019 -0.00198 -0.00181 2.83466 R24 2.70947 0.00372 -0.00401 0.01188 0.00786 2.71733 R25 2.07573 0.00124 0.00094 0.00228 0.00322 2.07894 R26 2.06434 0.00273 0.00128 0.00613 0.00741 2.07175 R27 2.69793 -0.00139 -0.00375 0.00354 -0.00022 2.69771 R28 2.65912 -0.00122 -0.00291 0.00284 -0.00007 2.65905 R29 2.59422 0.00658 -0.00468 0.01651 0.01183 2.60604 R30 2.64628 -0.00182 -0.00253 0.00139 -0.00114 2.64514 R31 1.89145 0.00735 0.00278 0.01325 0.01604 1.90749 R32 2.63038 -0.00158 -0.00202 0.00084 -0.00117 2.62921 R33 2.04976 0.00160 0.00116 0.00289 0.00404 2.05380 R34 2.66670 -0.00098 -0.00288 0.00317 0.00030 2.66700 R35 2.04700 0.00226 0.00126 0.00458 0.00584 2.05284 R36 2.62869 -0.00185 -0.00188 0.00008 -0.00179 2.62690 R37 2.04785 0.00192 0.00122 0.00369 0.00491 2.05276 R38 2.04862 0.00203 0.00112 0.00411 0.00523 2.05385 R39 2.65266 -0.00365 -0.00235 -0.00218 -0.00453 2.64813 R40 2.66293 0.00036 -0.00288 0.00537 0.00249 2.66542 R41 2.65198 0.00001 -0.00279 0.00454 0.00176 2.65373 R42 2.04419 0.00242 0.00126 0.00502 0.00628 2.05046 R43 2.61706 -0.00294 -0.00193 -0.00165 -0.00358 2.61348 R44 2.04434 0.00185 0.00127 0.00340 0.00466 2.04900 R45 2.63135 -0.00123 -0.00274 0.00219 -0.00056 2.63079 R46 2.59665 -0.00072 -0.00077 -0.00011 -0.00089 2.59576 R47 2.61175 -0.00245 -0.00177 -0.00104 -0.00281 2.60894 R48 2.59945 -0.00079 -0.00084 -0.00016 -0.00100 2.59845 R49 2.04678 0.00151 0.00122 0.00251 0.00373 2.05051 R50 2.70790 -0.00017 0.00004 -0.00017 -0.00012 2.70778 R51 2.70920 -0.00024 -0.00001 -0.00024 -0.00025 2.70895 R52 2.06104 0.00288 0.00160 0.00621 0.00781 2.06885 R53 2.06757 0.00244 0.00147 0.00514 0.00661 2.07418 A1 2.01080 -0.00071 -0.00018 -0.00237 -0.00258 2.00822 A2 1.94478 -0.00080 -0.00146 -0.00351 -0.00503 1.93975 A3 1.86607 -0.00027 -0.00053 -0.00647 -0.00697 1.85910 A4 1.95567 0.00107 0.00107 -0.00236 -0.00127 1.95440 A5 1.80518 0.00102 0.00083 0.01476 0.01561 1.82079 A6 1.86774 -0.00020 0.00039 0.00144 0.00180 1.86954 A7 2.12356 -0.00039 -0.00156 0.00355 0.00194 2.12550 A8 1.95431 0.00058 0.00394 0.00170 0.00564 1.95995 A9 2.19358 -0.00019 -0.00256 -0.00388 -0.00640 2.18717 A10 1.99573 0.00217 0.00207 0.01152 0.01334 2.00907 A11 2.20209 -0.00051 -0.00050 -0.00456 -0.00532 2.19677 A12 2.08520 -0.00167 -0.00162 -0.00766 -0.00953 2.07566 A13 2.00525 -0.00135 -0.00096 -0.00055 -0.00156 2.00369 A14 1.87050 0.00144 0.00028 0.00612 0.00643 1.87693 A15 1.84242 0.00137 0.00265 0.00791 0.01052 1.85294 A16 1.96270 -0.00184 -0.00309 -0.01859 -0.02167 1.94103 A17 1.90847 0.00041 0.00077 0.00282 0.00361 1.91208 A18 1.86589 0.00027 0.00060 0.00429 0.00484 1.87074 A19 2.10191 0.00022 -0.00074 0.00600 0.00513 2.10704 A20 2.11591 -0.00163 0.00119 -0.01055 -0.00936 2.10655 A21 2.05913 0.00138 -0.00035 0.00240 0.00203 2.06116 A22 2.03161 0.00078 0.00118 0.00808 0.00914 2.04076 A23 2.09588 -0.00014 -0.00075 -0.00276 -0.00351 2.09237 A24 2.15560 -0.00063 -0.00042 -0.00512 -0.00554 2.15006 A25 1.89591 0.00148 0.00137 0.00756 0.00893 1.90484 A26 1.93696 -0.00061 0.00007 -0.00378 -0.00373 1.93323 A27 1.93432 -0.00128 -0.00028 -0.00775 -0.00804 1.92629 A28 1.90896 -0.00021 -0.00148 0.00198 0.00050 1.90945 A29 1.90741 -0.00006 -0.00113 0.00142 0.00030 1.90770 A30 1.88005 0.00068 0.00140 0.00063 0.00200 1.88205 A31 1.86602 -0.00101 -0.00152 -0.00891 -0.01062 1.85540 A32 2.04952 0.00006 0.00086 -0.00882 -0.00817 2.04134 A33 1.82530 0.00079 0.00171 0.01555 0.01733 1.84263 A34 1.98455 -0.00039 -0.00107 -0.01066 -0.01196 1.97259 A35 1.88790 -0.00024 -0.00194 0.00067 -0.00118 1.88671 A36 1.83834 0.00094 0.00189 0.01595 0.01793 1.85627 A37 2.19536 0.00219 -0.00005 0.00759 0.00757 2.20293 A38 2.17487 -0.00234 0.00055 -0.01027 -0.00975 2.16512 A39 1.91226 0.00014 -0.00047 0.00235 0.00188 1.91414 A40 2.13208 -0.00099 0.00118 -0.00319 -0.00203 2.13005 A41 1.86598 0.00096 -0.00059 0.00148 0.00090 1.86688 A42 2.28456 0.00002 -0.00056 0.00151 0.00096 2.28552 A43 1.87403 0.00043 0.00061 0.00523 0.00577 1.87979 A44 1.92636 0.00008 -0.00026 -0.00264 -0.00286 1.92350 A45 1.88700 -0.00008 0.00205 0.00013 0.00218 1.88918 A46 1.96624 -0.00119 -0.00272 -0.00939 -0.01208 1.95417 A47 1.95147 0.00034 -0.00127 0.00368 0.00245 1.95392 A48 1.85788 0.00044 0.00163 0.00312 0.00480 1.86267 A49 1.86026 0.00115 0.00012 0.00158 0.00169 1.86196 A50 2.34773 -0.00072 -0.00124 0.00074 -0.00049 2.34724 A51 2.07517 -0.00043 0.00113 -0.00231 -0.00119 2.07398 A52 1.87377 -0.00033 0.00020 -0.00045 -0.00026 1.87351 A53 2.12989 0.00079 -0.00054 0.00295 0.00241 2.13230 A54 2.27951 -0.00045 0.00034 -0.00250 -0.00216 2.27736 A55 1.91243 -0.00192 0.00074 -0.00492 -0.00419 1.90824 A56 2.17413 0.00073 -0.00001 0.00055 0.00051 2.17465 A57 2.19627 0.00118 -0.00072 0.00410 0.00336 2.19963 A58 2.05306 -0.00043 0.00020 -0.00185 -0.00164 2.05142 A59 2.11771 0.00011 -0.00034 0.00065 0.00031 2.11802 A60 2.11242 0.00031 0.00014 0.00119 0.00133 2.11375 A61 2.11686 -0.00014 -0.00017 -0.00012 -0.00029 2.11657 A62 2.08037 0.00024 0.00018 0.00091 0.00109 2.08146 A63 2.08595 -0.00010 -0.00001 -0.00079 -0.00080 2.08515 A64 2.11215 0.00041 0.00005 0.00162 0.00167 2.11382 A65 2.08238 -0.00020 0.00007 -0.00090 -0.00083 2.08156 A66 2.08865 -0.00021 -0.00012 -0.00071 -0.00084 2.08781 A67 2.07922 -0.00020 -0.00067 -0.00029 -0.00096 2.07826 A68 2.10253 0.00005 0.00037 -0.00020 0.00018 2.10271 A69 2.10144 0.00015 0.00030 0.00048 0.00078 2.10222 A70 2.12249 -0.00079 0.00000 -0.00309 -0.00306 2.11943 A71 2.06185 0.00115 0.00107 0.00273 0.00383 2.06567 A72 2.09796 -0.00036 -0.00104 0.00028 -0.00073 2.09723 A73 2.12597 0.00000 -0.00019 0.00031 0.00012 2.12608 A74 2.08391 -0.00041 0.00053 -0.00310 -0.00257 2.08134 A75 2.07298 0.00041 -0.00033 0.00285 0.00251 2.07549 A76 2.03992 0.00028 0.00119 -0.00084 0.00035 2.04027 A77 2.12589 -0.00026 -0.00039 -0.00056 -0.00095 2.12493 A78 2.11737 -0.00002 -0.00080 0.00140 0.00060 2.11797 A79 2.12371 -0.00005 -0.00080 0.00074 -0.00005 2.12366 A80 2.24323 -0.00018 0.00025 -0.00042 -0.00017 2.24306 A81 1.91612 0.00023 0.00055 -0.00043 0.00011 1.91623 A82 2.12967 -0.00005 -0.00072 0.00084 0.00011 2.12979 A83 1.91591 -0.00001 0.00050 -0.00135 -0.00086 1.91504 A84 2.23753 0.00005 0.00022 0.00040 0.00061 2.23814 A85 2.04891 0.00018 0.00156 -0.00138 0.00018 2.04909 A86 2.12379 -0.00031 -0.00027 -0.00129 -0.00156 2.12223 A87 2.11038 0.00013 -0.00129 0.00266 0.00137 2.11175 A88 1.84637 0.00024 -0.00021 0.00133 0.00113 1.84749 A89 1.88948 -0.00055 -0.00049 -0.00123 -0.00172 1.88776 A90 1.90757 0.00031 0.00045 0.00223 0.00268 1.91025 A91 1.91406 -0.00020 -0.00027 -0.00329 -0.00356 1.91050 A92 1.90651 0.00027 0.00040 0.00207 0.00247 1.90898 A93 1.91346 -0.00021 -0.00020 -0.00353 -0.00374 1.90972 A94 1.93221 0.00037 0.00009 0.00367 0.00376 1.93597 A95 1.84704 0.00009 -0.00025 0.00085 0.00060 1.84764 D1 -0.49841 0.00055 0.00052 0.01700 0.01754 -0.48087 D2 2.79845 0.00055 0.00188 0.00840 0.01023 2.80869 D3 1.75464 0.00070 0.00054 0.00830 0.00888 1.76351 D4 -1.23169 0.00070 0.00191 -0.00030 0.00157 -1.23012 D5 -2.49332 -0.00013 -0.00006 0.00432 0.00429 -2.48903 D6 0.80355 -0.00013 0.00131 -0.00428 -0.00302 0.80053 D7 0.46081 -0.00056 0.00000 -0.02405 -0.02410 0.43671 D8 -2.69520 -0.00009 0.00056 -0.00961 -0.00910 -2.70430 D9 -1.78686 0.00022 0.00125 -0.01474 -0.01350 -1.80036 D10 1.34031 0.00070 0.00181 -0.00030 0.00150 1.34181 D11 2.49066 -0.00059 -0.00020 -0.02358 -0.02381 2.46684 D12 -0.66535 -0.00012 0.00036 -0.00914 -0.00882 -0.67417 D13 0.86975 -0.00085 -0.00370 -0.01655 -0.02026 0.84949 D14 -1.27953 0.00028 -0.00060 -0.00675 -0.00736 -1.28689 D15 2.97804 -0.00024 -0.00367 -0.00912 -0.01279 2.96524 D16 -3.13155 -0.00160 -0.00430 -0.02494 -0.02926 3.12238 D17 1.00235 -0.00047 -0.00120 -0.01513 -0.01635 0.98600 D18 -1.02326 -0.00100 -0.00427 -0.01750 -0.02179 -1.04505 D19 -1.16447 0.00003 -0.00251 -0.00774 -0.01027 -1.17474 D20 2.96944 0.00116 0.00058 0.00206 0.00264 2.97208 D21 0.94382 0.00063 -0.00249 -0.00031 -0.00280 0.94102 D22 -0.04112 0.00055 -0.00059 0.01160 0.01104 -0.03007 D23 3.12035 0.00114 0.00106 0.05334 0.05443 -3.10840 D24 2.92298 0.00061 -0.00143 0.02207 0.02059 2.94357 D25 -0.19873 0.00121 0.00021 0.06381 0.06397 -0.13476 D26 0.83873 0.00045 0.00007 0.01976 0.01979 0.85852 D27 3.09273 -0.00098 -0.00210 -0.01042 -0.01246 3.08027 D28 -1.16097 0.00079 0.00216 0.01574 0.01790 -1.14308 D29 -2.14011 0.00046 0.00135 0.00992 0.01122 -2.12889 D30 0.11389 -0.00096 -0.00082 -0.02025 -0.02102 0.09287 D31 2.14338 0.00081 0.00343 0.00590 0.00933 2.15271 D32 0.61829 -0.00091 0.00069 -0.03185 -0.03122 0.58707 D33 -1.57627 0.00133 0.00510 -0.01188 -0.00680 -1.58307 D34 2.72236 -0.00024 0.00297 -0.02308 -0.02016 2.70220 D35 -2.54173 -0.00145 -0.00081 -0.07053 -0.07136 -2.61309 D36 1.54689 0.00079 0.00360 -0.05057 -0.04694 1.49995 D37 -0.43766 -0.00078 0.00148 -0.06176 -0.06030 -0.49796 D38 -0.67025 0.00127 0.00004 0.02603 0.02602 -0.64423 D39 2.59358 0.00141 -0.00100 0.04672 0.04565 2.63923 D40 1.47567 0.00065 -0.00263 0.01864 0.01599 1.49166 D41 -1.54368 0.00079 -0.00367 0.03933 0.03562 -1.50806 D42 -2.73761 0.00010 -0.00329 0.01423 0.01093 -2.72668 D43 0.52622 0.00024 -0.00433 0.03492 0.03056 0.55678 D44 0.11800 0.00051 0.00039 0.00476 0.00510 0.12310 D45 -3.00863 0.00002 -0.00019 -0.01026 -0.01046 -3.01909 D46 3.14125 0.00017 0.00148 -0.01618 -0.01482 3.12643 D47 0.01462 -0.00032 0.00091 -0.03119 -0.03038 -0.01576 D48 -0.04278 -0.00036 0.00129 -0.02592 -0.02462 -0.06740 D49 2.05647 -0.00005 0.00037 -0.02096 -0.02057 2.03590 D50 -2.13851 -0.00043 0.00200 -0.02775 -0.02571 -2.16422 D51 -3.06504 -0.00015 0.00030 -0.00600 -0.00573 -3.07077 D52 -0.96578 0.00016 -0.00062 -0.00103 -0.00169 -0.96747 D53 1.12242 -0.00022 0.00101 -0.00782 -0.00682 1.11560 D54 -0.25242 -0.00029 0.00070 -0.02093 -0.02015 -0.27258 D55 2.93324 -0.00016 -0.00086 -0.01059 -0.01138 2.92186 D56 -2.54322 0.00080 0.00160 0.00696 0.00852 -2.53470 D57 0.64245 0.00093 0.00004 0.01729 0.01729 0.65974 D58 1.70467 0.00002 0.00111 -0.00700 -0.00588 1.69879 D59 -1.39285 0.00015 -0.00045 0.00333 0.00289 -1.38996 D60 -1.51067 0.00129 0.00150 0.03391 0.03533 -1.47534 D61 1.67607 0.00127 -0.00161 0.03603 0.03436 1.71043 D62 0.68612 -0.00050 -0.00093 0.00266 0.00180 0.68791 D63 -2.41033 -0.00052 -0.00404 0.00479 0.00083 -2.40950 D64 2.75015 -0.00040 -0.00268 0.00795 0.00526 2.75540 D65 -0.34630 -0.00042 -0.00580 0.01008 0.00429 -0.34201 D66 -0.00658 0.00043 -0.00012 0.00705 0.00696 0.00038 D67 -3.11538 0.00038 -0.00128 0.01248 0.01124 -3.10413 D68 3.09652 0.00026 0.00125 -0.00228 -0.00103 3.09549 D69 -0.01228 0.00021 0.00009 0.00315 0.00324 -0.00903 D70 3.11370 -0.00023 0.00136 -0.01067 -0.00927 3.10443 D71 -0.05500 -0.00058 0.00201 -0.02136 -0.01932 -0.07432 D72 0.01005 -0.00018 0.00002 -0.00195 -0.00194 0.00811 D73 3.12453 -0.00053 0.00066 -0.01264 -0.01199 3.11254 D74 -0.28621 0.00018 0.00088 0.01141 0.01231 -0.27390 D75 1.83833 -0.00016 -0.00069 0.00581 0.00511 1.84344 D76 -2.35330 -0.00019 -0.00127 0.00587 0.00458 -2.34871 D77 2.81386 0.00026 0.00235 0.00450 0.00687 2.82073 D78 -1.34478 -0.00009 0.00078 -0.00110 -0.00033 -1.34511 D79 0.74678 -0.00011 0.00020 -0.00104 -0.00086 0.74592 D80 0.00988 -0.00014 -0.00015 -0.00313 -0.00329 0.00659 D81 -3.13938 -0.00001 0.00017 -0.00086 -0.00069 -3.14008 D82 -3.09498 -0.00017 -0.00146 0.00307 0.00159 -3.09339 D83 0.03894 -0.00004 -0.00114 0.00534 0.00419 0.04313 D84 -0.00398 0.00006 0.00016 0.00203 0.00217 -0.00181 D85 -3.13998 0.00010 0.00003 0.00229 0.00231 -3.13767 D86 -3.13933 -0.00005 -0.00010 0.00017 0.00006 -3.13927 D87 0.00786 -0.00001 -0.00023 0.00043 0.00020 0.00806 D88 -3.13898 -0.00010 -0.00030 -0.00160 -0.00190 -3.14088 D89 0.00317 -0.00010 -0.00011 -0.00164 -0.00175 0.00142 D90 -0.00578 0.00006 0.00005 0.00090 0.00095 -0.00484 D91 3.13636 0.00006 0.00024 0.00085 0.00109 3.13746 D92 -0.00350 0.00008 -0.00012 -0.00008 -0.00020 -0.00370 D93 -3.11756 0.00044 -0.00078 0.01085 0.01009 -3.10747 D94 3.13185 0.00004 0.00003 -0.00035 -0.00033 3.13152 D95 0.01778 0.00040 -0.00063 0.01058 0.00996 0.02774 D96 -0.00473 -0.00004 0.00033 -0.00136 -0.00104 -0.00577 D97 3.13865 -0.00002 -0.00002 -0.00010 -0.00013 3.13853 D98 -3.13929 0.00001 0.00016 -0.00105 -0.00088 -3.14017 D99 0.00409 0.00004 -0.00019 0.00021 0.00003 0.00413 D100 -0.00031 0.00004 -0.00024 0.00099 0.00075 0.00045 D101 -3.14043 0.00002 -0.00035 0.00101 0.00066 -3.13977 D102 3.13950 0.00001 0.00011 -0.00026 -0.00015 3.13934 D103 -0.00063 0.00000 0.00000 -0.00025 -0.00025 -0.00088 D104 0.00220 0.00001 0.00007 0.00030 0.00037 0.00257 D105 -3.13846 -0.00003 -0.00005 -0.00064 -0.00069 -3.13915 D106 -3.14087 0.00002 0.00018 0.00029 0.00047 -3.14040 D107 0.00166 -0.00002 0.00006 -0.00065 -0.00059 0.00107 D108 0.00097 -0.00006 0.00003 -0.00125 -0.00123 -0.00026 D109 -3.14118 -0.00006 -0.00017 -0.00121 -0.00137 3.14063 D110 -3.14156 -0.00001 0.00014 -0.00031 -0.00017 3.14146 D111 -0.00052 -0.00001 -0.00005 -0.00027 -0.00031 -0.00084 D112 -3.11710 0.00000 -0.00117 0.00171 0.00052 -3.11658 D113 0.05260 -0.00008 -0.00165 -0.00046 -0.00213 0.05047 D114 -0.02157 0.00005 0.00199 -0.00040 0.00162 -0.01996 D115 -3.13506 -0.00002 0.00151 -0.00257 -0.00103 -3.13609 D116 3.12050 0.00003 0.00091 0.00115 0.00207 3.12256 D117 -0.03637 0.00003 0.00136 0.00047 0.00183 -0.03454 D118 0.02339 0.00003 -0.00215 0.00334 0.00118 0.02457 D119 -3.13348 0.00003 -0.00170 0.00266 0.00095 -3.13253 D120 0.00716 -0.00007 -0.00044 -0.00251 -0.00295 0.00422 D121 -3.12950 -0.00009 -0.00026 -0.00332 -0.00358 -3.13308 D122 3.12082 -0.00001 0.00005 -0.00045 -0.00039 3.12043 D123 -0.01584 -0.00003 0.00023 -0.00125 -0.00102 -0.01686 D124 0.00455 0.00004 -0.00091 0.00250 0.00159 0.00614 D125 3.12748 -0.00012 0.00112 -0.00616 -0.00503 3.12245 D126 3.14124 0.00006 -0.00108 0.00329 0.00221 -3.13974 D127 -0.01901 -0.00011 0.00095 -0.00537 -0.00441 -0.02343 D128 -0.00189 0.00004 0.00070 0.00051 0.00120 -0.00068 D129 3.12718 -0.00018 0.00183 -0.00891 -0.00708 3.12010 D130 -3.12797 0.00018 -0.00099 0.00771 0.00671 -3.12125 D131 0.00110 -0.00004 0.00014 -0.00171 -0.00157 -0.00047 D132 3.07782 0.00022 -0.00153 0.00574 0.00422 3.08204 D133 -0.08065 0.00007 0.00032 -0.00208 -0.00177 -0.08242 D134 -0.01214 -0.00007 0.00085 -0.00342 -0.00257 -0.01472 D135 -3.13859 -0.00006 0.00040 -0.00271 -0.00231 -3.14090 D136 -3.13873 0.00020 -0.00050 0.00787 0.00737 -3.13137 D137 0.01801 0.00020 -0.00095 0.00858 0.00763 0.02564 D138 0.07897 -0.00001 -0.00053 0.00473 0.00421 0.08318 D139 -3.07614 -0.00025 0.00069 -0.00543 -0.00474 -3.08087 D140 -0.12803 0.00010 0.00078 -0.00595 -0.00517 -0.13320 D141 -2.20298 -0.00008 0.00033 -0.00900 -0.00867 -2.21165 D142 1.95905 -0.00060 0.00010 -0.01287 -0.01277 1.94629 D143 0.12874 -0.00014 -0.00070 0.00490 0.00420 0.13295 D144 2.20437 0.00007 -0.00022 0.00806 0.00784 2.21220 D145 -1.95872 0.00056 0.00001 0.01168 0.01169 -1.94703 Item Value Threshold Converged? Maximum Force 0.007347 0.000450 NO RMS Force 0.001232 0.000300 NO Maximum Displacement 0.134514 0.001800 NO RMS Displacement 0.030100 0.001200 NO Predicted change in Energy=-1.009215D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.068833 -0.004952 0.067631 2 7 0 0.172826 -0.010103 1.539094 3 6 0 1.384294 0.018842 2.176548 4 6 0 2.607318 0.014738 1.250692 5 7 0 2.421000 0.717790 -0.010296 6 6 0 1.230441 0.670864 -0.661361 7 8 0 1.059033 1.139278 -1.782477 8 6 0 3.552977 1.340392 -0.690981 9 1 0 4.445496 1.234578 -0.071349 10 1 0 3.727637 0.869690 -1.663584 11 1 0 3.356150 2.403217 -0.863448 12 1 0 2.893461 -1.036953 1.082701 13 1 0 3.416082 0.482859 1.813723 14 8 0 1.558086 -0.015891 3.385282 15 6 0 -1.142881 -0.252342 2.198530 16 6 0 -1.743003 -1.464019 1.517531 17 6 0 -1.339491 -2.006093 0.318636 18 6 0 -0.208055 -1.425274 -0.476735 19 1 0 0.700752 -2.041647 -0.410114 20 1 0 -0.455724 -1.342470 -1.541504 21 6 0 -2.220111 -3.107860 0.038777 22 6 0 -3.151293 -3.172786 1.118883 23 7 0 -2.833737 -2.157979 1.997023 24 1 0 -3.296112 -1.964640 2.873217 25 6 0 -4.160467 -4.141097 1.175712 26 6 0 -4.237434 -5.052275 0.127095 27 6 0 -3.331610 -5.003188 -0.954053 28 6 0 -2.327771 -4.043052 -1.007062 29 1 0 -1.635438 -4.015711 -1.844425 30 1 0 -3.422931 -5.729402 -1.756715 31 1 0 -5.011112 -5.814694 0.141907 32 1 0 -4.860710 -4.180029 2.005974 33 6 0 -1.144202 -0.361312 3.718090 34 6 0 -0.858015 -1.571385 4.364264 35 6 0 -0.885917 -1.688179 5.763415 36 6 0 -1.215001 -0.551823 6.479704 37 6 0 -1.512601 0.651340 5.845730 38 6 0 -1.495471 0.778434 4.471106 39 1 0 -1.729669 1.724680 3.994480 40 8 0 -1.829798 1.604555 6.784614 41 6 0 -1.611556 0.986703 8.058905 42 8 0 -1.332661 -0.402291 7.840080 43 1 0 -2.514314 1.083942 8.670572 44 1 0 -0.751587 1.458383 8.551572 45 1 0 -0.656704 -2.623026 6.262609 46 1 0 -0.584381 -2.437583 3.770818 47 1 0 -1.764406 0.623328 1.949561 48 1 0 -0.802424 0.611209 -0.180951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.475143 0.000000 3 C 2.485667 1.369248 0.000000 4 C 2.800701 2.451641 1.533953 0.000000 5 N 2.461934 2.825726 2.519042 1.455708 0.000000 6 C 1.528886 2.534614 2.915911 2.445862 1.357763 7 O 2.390116 3.624813 4.127354 3.586348 2.274474 8 C 3.811129 4.268782 3.830458 2.534113 1.460253 9 H 4.550927 4.732702 3.987733 2.571907 2.090307 10 H 4.141129 4.864963 4.578408 3.237139 2.112756 11 H 4.180029 4.661531 4.337630 3.276457 2.107851 12 H 3.173943 2.943564 2.142146 1.102793 2.120610 13 H 3.806688 3.291981 2.115447 1.090981 2.091034 14 O 3.636593 2.308114 1.221658 2.378718 3.579506 15 C 2.463775 1.491516 2.541779 3.877334 4.303640 16 C 2.741138 2.405149 3.523233 4.602523 4.943023 17 C 2.459866 2.785785 3.869264 4.530980 4.655000 18 C 1.546064 2.492258 3.414815 3.603327 3.423773 19 H 2.185334 2.864488 3.376932 3.259139 3.276218 20 H 2.157180 3.414727 4.366091 4.361261 3.855491 21 C 3.855922 4.192040 5.228582 5.875663 6.014808 22 C 4.637834 4.607484 5.645945 6.583257 6.889272 23 N 4.096705 3.723237 4.750007 5.906165 6.317566 24 H 4.799431 4.199241 5.130862 6.434361 6.942294 25 C 6.018514 5.997882 7.003652 7.942260 8.266263 26 C 6.634978 6.845994 7.843488 8.589977 8.811769 27 C 6.131004 6.589974 7.567113 8.081543 8.167790 28 C 4.817148 5.385218 6.357183 6.776297 6.797792 29 H 4.758853 5.546433 6.447063 6.620063 6.498057 30 H 6.949099 7.516795 8.462995 8.854577 8.875122 31 H 7.717801 7.906872 8.892195 9.656715 9.896101 32 H 6.744541 6.553071 7.527263 8.598718 9.004292 33 C 3.863198 2.570201 2.985659 4.505925 5.270293 34 C 4.666242 3.388483 3.513242 4.921244 5.926975 35 C 6.015544 4.667094 4.575303 5.955442 7.075318 36 C 6.562163 5.160344 5.059560 6.501821 7.546689 37 C 6.026449 4.671753 4.717515 6.204302 7.054833 38 C 4.738284 3.464347 3.759657 5.271354 5.951923 39 H 4.652568 3.557791 3.988926 5.409411 5.854922 40 O 7.163322 5.842354 5.837734 7.269099 8.063897 41 C 8.226028 6.832683 6.671880 8.068170 9.024733 42 O 7.907783 6.490202 6.295617 7.688782 8.773423 43 H 9.048146 7.699067 7.648917 9.079038 9.992440 44 H 8.648219 7.223976 6.875696 8.165121 9.160751 45 H 6.764501 5.461418 5.276460 6.536891 7.744847 46 H 4.478613 3.383284 3.528654 4.748879 5.769360 47 H 2.701327 2.079083 3.214225 4.468867 4.622509 48 H 1.095690 2.072606 3.269623 3.745893 3.229697 6 7 8 9 10 6 C 0.000000 7 O 1.227066 0.000000 8 C 2.417296 2.729756 0.000000 9 H 3.316997 3.795415 1.091664 0.000000 10 H 2.698142 2.684821 1.094543 1.784286 0.000000 11 H 2.749640 2.778291 1.094570 1.783203 1.769160 12 H 2.953647 4.038608 3.038533 2.983371 3.445754 13 H 3.307327 4.349622 2.650970 2.275582 3.512602 14 O 4.117561 5.318760 4.736562 4.674304 5.566171 15 C 3.829353 4.757462 5.739091 6.212346 6.316394 16 C 4.259891 5.051596 6.386678 6.935741 6.744895 17 C 3.838104 4.478945 6.012864 6.642298 6.154276 18 C 2.548951 3.144423 4.673347 5.375378 4.707987 19 H 2.775142 3.482819 4.433088 4.987136 4.382819 20 H 2.769714 2.917469 4.898043 5.729266 4.733821 21 C 5.164810 5.666386 7.324482 7.956081 7.354906 22 C 6.094465 6.688694 8.282006 8.862997 8.450054 23 N 5.620223 6.349030 7.762351 8.293061 8.100522 24 H 6.318924 7.090633 8.398617 8.879074 8.828875 25 C 7.455984 7.992273 9.645128 10.223290 9.766871 26 C 7.954473 8.368653 10.110685 10.721809 10.085562 27 C 7.286484 7.595651 9.365242 10.008610 9.210163 28 C 5.916197 6.239251 7.979008 8.637481 7.825217 29 H 5.619332 5.817037 7.545722 8.227217 7.256887 30 H 7.988559 8.201672 9.989048 10.641881 9.730741 31 H 9.036852 9.429085 11.190737 11.796829 11.149284 32 H 8.230915 8.814235 10.418193 10.965342 10.617204 33 C 5.087623 6.112466 6.663272 6.939124 7.362920 34 C 5.886105 6.986070 7.313740 7.461590 7.957512 35 C 7.163924 8.289622 8.398527 8.426800 9.109770 36 C 7.646566 8.734683 8.816622 8.840179 9.631382 37 C 7.061649 8.064795 8.298401 8.417299 9.159562 38 C 5.812434 6.764835 7.242222 7.492467 8.057519 39 H 5.616907 6.441489 7.071604 7.409713 7.907395 40 O 8.104282 9.053003 9.215670 9.301636 10.138894 41 C 9.177131 10.198436 10.166513 10.141516 11.092676 42 O 8.944029 10.034452 9.984258 9.932631 10.841780 43 H 10.063737 11.047085 11.158695 11.175099 12.074877 44 H 9.456572 10.496320 10.196469 10.070478 11.169576 45 H 7.896353 9.045556 9.043369 9.001811 9.708041 46 H 5.709662 6.806895 7.162296 7.317560 7.685329 47 H 3.973448 4.708091 5.980068 6.559009 6.578606 48 H 2.089711 2.511725 4.445375 5.285950 4.773517 11 12 13 14 15 11 H 0.000000 12 H 3.979491 0.000000 13 H 3.295240 1.765604 0.000000 14 O 5.209302 2.850908 2.484090 0.000000 15 C 6.055492 4.260604 4.633869 2.959647 0.000000 16 C 6.828319 4.676351 5.522158 4.059896 1.513958 17 C 6.548922 4.409184 5.571861 4.664888 2.578430 18 C 5.245040 3.493141 4.692711 4.474460 3.067037 19 H 5.197448 2.836526 4.323378 4.386769 3.661369 20 H 5.387050 4.265774 5.438773 5.485295 3.955808 21 C 7.891810 5.614895 6.914504 5.918964 3.738842 22 C 8.795922 6.411094 7.548308 6.105800 3.705178 23 N 8.203750 5.907070 6.787331 5.079755 2.555592 24 H 8.791668 6.509789 7.222626 5.255765 2.832590 25 C 10.172795 7.707285 8.898995 7.389274 5.027365 26 C 10.687752 8.239274 9.594724 8.340803 6.075068 27 C 9.979437 7.657081 9.126261 8.222657 6.107360 28 C 8.595462 6.376911 7.837891 7.114112 5.103848 29 H 8.190293 6.160518 7.690060 7.317581 5.545362 30 H 10.625128 8.365295 9.905166 9.159414 7.130272 31 H 11.770976 9.284082 10.652312 9.343445 7.080443 32 H 10.912813 8.417750 9.501830 7.774540 5.411659 33 C 6.991872 4.868725 5.013524 2.744528 1.523462 34 C 7.802923 5.012767 5.384522 3.035705 2.551749 35 C 8.868482 6.051188 6.230624 3.798054 3.851762 36 C 9.140545 6.800180 6.654989 4.189592 4.292242 37 C 8.472713 6.704488 6.370038 3.991005 3.775632 38 C 7.391590 5.834350 5.592173 3.336791 2.520203 39 H 7.065793 6.121961 5.725083 3.769621 2.734661 40 O 9.274953 7.861205 7.313495 5.065477 4.995206 41 C 10.309849 8.547384 8.033262 5.735378 6.008234 42 O 10.276537 7.995315 7.723408 5.324560 5.646733 43 H 11.273880 9.556045 9.085553 6.762275 6.749356 44 H 10.315465 8.677390 7.982463 5.847958 6.590966 45 H 9.599313 6.476939 6.784298 4.470062 4.730037 46 H 7.774159 4.613363 5.325684 3.256285 2.749416 47 H 6.107464 5.020329 5.184172 3.675439 1.102306 48 H 4.579392 4.239436 4.668081 4.322416 2.554126 16 17 18 19 20 16 C 0.000000 17 C 1.376233 0.000000 18 C 2.516876 1.500038 0.000000 19 H 3.165661 2.166779 1.100129 0.000000 20 H 3.321078 2.163691 1.096325 1.762478 0.000000 21 C 2.261981 1.437951 2.673054 3.141616 2.954142 22 C 2.249907 2.298737 3.776565 4.295993 4.206401 23 N 1.378838 2.252294 3.681107 4.277903 4.340643 24 H 2.121473 3.218069 4.587939 5.173114 5.286271 25 C 3.623219 3.640155 5.072262 5.527566 5.379656 26 C 4.585965 4.208798 5.454873 5.808455 5.554116 27 C 4.599795 3.817178 4.773457 5.032547 4.692193 28 C 3.656081 2.623618 3.409868 3.678847 3.329164 29 H 4.222020 2.967318 3.258582 3.378159 2.937636 30 H 5.633501 4.744558 5.522616 5.693648 5.300548 31 H 5.612597 5.293154 6.535984 6.867751 6.601987 32 H 4.163577 4.469015 5.949766 6.429620 6.327736 33 C 2.533177 3.781499 4.427747 4.823842 5.394442 34 C 2.983055 4.097303 4.886621 5.044362 5.923878 35 C 4.337324 5.472881 6.282364 6.383958 7.325738 36 C 5.072874 6.331601 7.083001 7.304744 8.095765 37 C 4.822980 6.135201 6.781425 7.161473 7.724215 38 C 3.716648 5.002093 5.567307 6.050005 6.459937 39 H 4.037729 5.251927 5.677084 6.284315 6.455809 40 O 6.096380 7.421998 8.033499 8.453555 8.938528 41 C 6.986621 8.303168 8.980233 9.286654 9.946298 42 O 6.424194 7.690537 8.454623 8.653783 9.469270 43 H 7.632366 8.982392 9.761569 10.127429 10.696343 44 H 7.681215 8.951506 9.493220 9.729918 10.478668 45 H 5.003909 6.014784 6.859640 6.834173 7.911030 46 H 2.714320 3.560047 4.382705 4.391871 5.425550 47 H 2.131696 3.123192 3.536370 4.329800 4.214801 48 H 2.841849 2.718142 2.141967 3.057727 2.405861 21 22 23 24 25 21 C 0.000000 22 C 1.427565 0.000000 23 N 2.261314 1.379060 0.000000 24 H 3.240182 2.135012 1.009398 0.000000 25 C 2.474910 1.399746 2.523395 2.892334 0.000000 26 C 2.803238 2.386593 3.720745 4.238014 1.391318 27 C 2.411101 2.771272 4.129400 4.886924 2.442561 28 C 1.407108 2.440326 3.582461 4.507110 2.851822 29 H 2.170826 3.433588 4.432134 5.405633 3.938619 30 H 3.397506 3.857348 5.214668 5.968734 3.415523 31 H 3.889380 3.375365 4.642627 5.022369 2.143193 32 H 3.462972 2.173379 2.863107 2.847459 1.086826 33 C 4.715766 4.323040 3.007426 2.813394 5.463361 34 C 4.788099 4.284403 3.138693 2.884820 5.260843 35 C 6.047069 5.376585 4.266196 3.773423 6.147073 36 C 7.002079 6.273522 5.029361 4.397025 7.049184 37 C 6.953622 6.297010 4.944716 4.342821 7.196368 38 C 5.939186 5.439787 4.066272 3.649659 6.493351 39 H 6.264309 5.854506 4.503758 4.161977 6.947055 40 O 8.238053 7.527938 6.171352 5.494384 8.360880 41 C 9.025421 8.236264 6.937518 6.199960 8.953749 42 O 8.304697 7.493835 6.283071 5.564693 8.147942 43 H 9.600294 8.692151 7.426192 6.596543 9.283521 44 H 9.771121 9.080263 7.770169 7.101789 9.868026 45 H 6.435479 5.743094 4.811545 4.346024 6.360614 46 H 4.129529 3.763286 2.878216 2.895314 4.735496 47 H 4.216696 4.126010 2.980166 3.145924 5.388849 48 H 3.986175 4.639544 4.066720 4.709715 5.975065 26 27 28 29 30 26 C 0.000000 27 C 1.411314 0.000000 28 C 2.439602 1.390095 0.000000 29 H 3.425163 2.155197 1.086853 0.000000 30 H 2.161170 1.086275 2.145957 2.477814 0.000000 31 H 1.086315 2.163423 3.414552 4.310108 2.476764 32 H 2.163209 3.431836 3.938646 5.025431 4.315738 33 C 6.668468 6.939790 6.105989 6.673643 7.998905 34 C 6.441325 6.795619 6.092656 6.717658 7.831620 35 C 7.370069 7.880043 7.311889 7.991146 8.906193 36 C 8.351336 8.919385 8.335382 9.025875 9.976015 37 C 8.524008 9.028816 8.346410 8.996384 10.107443 38 C 7.770840 8.138238 7.345051 7.930280 9.211557 39 H 8.195893 8.504023 7.657668 8.188637 9.565914 40 O 9.717647 10.286140 9.636060 10.299780 11.370106 41 C 10.309126 10.957681 10.392456 11.095073 12.030525 42 O 9.463097 10.124269 9.618591 10.341089 11.173443 43 H 10.658954 11.417290 10.953422 11.719387 12.489017 44 H 11.203196 11.779869 11.140808 11.782344 12.847611 45 H 7.507823 8.056085 7.593224 8.283809 9.033888 46 H 5.784300 6.037715 5.333392 5.926733 7.031860 47 H 6.453659 6.522636 5.552846 5.994301 7.539520 48 H 6.630931 6.206120 4.967020 4.986928 7.039420 31 32 33 34 35 31 H 0.000000 32 H 2.483847 0.000000 33 C 7.581653 5.596997 0.000000 34 C 7.285752 5.328050 1.401328 0.000000 35 C 8.102266 6.010546 2.451662 1.404295 0.000000 36 C 9.070609 6.816842 2.769083 2.375297 1.382994 37 C 9.304986 7.021088 2.384960 2.750224 2.423399 38 C 8.635452 6.479820 1.410477 2.437092 2.850579 39 H 9.080327 6.973030 2.184153 3.429368 3.935563 40 O 10.454261 8.092171 3.706514 4.109629 3.574333 41 C 10.977014 8.595934 4.569271 4.556534 3.598724 42 O 10.103810 7.794564 4.126500 3.697752 2.483068 43 H 11.250035 8.810892 5.337888 5.323380 4.334500 44 H 11.906454 9.566683 5.179574 5.169562 4.206271 45 H 8.161532 6.181979 3.439126 2.179493 1.084284 46 H 6.646038 4.943458 2.151065 1.085058 2.150110 47 H 7.433495 5.715113 2.117041 3.386606 4.545360 48 H 7.688272 6.648931 4.033005 5.042398 6.374139 36 37 38 39 40 36 C 0.000000 37 C 1.392153 0.000000 38 C 2.425431 1.380593 0.000000 39 H 3.409353 2.150884 1.085081 0.000000 40 O 2.262943 1.375041 2.479227 2.794513 0.000000 41 C 2.240131 2.240626 3.595713 4.132567 1.432895 42 O 1.373618 2.262731 3.573598 4.412512 2.321333 43 H 3.027184 3.028251 4.332077 4.784563 2.072785 44 H 2.923750 2.924387 4.203081 4.668473 2.075101 45 H 2.156087 3.409960 3.934838 5.019782 4.418267 46 H 3.360333 3.835140 3.415151 4.322747 5.193545 47 H 4.712220 3.904397 2.540585 2.322902 4.934047 48 H 6.774008 6.068512 4.706369 4.419709 7.110649 41 42 43 44 45 41 C 0.000000 42 O 1.433516 0.000000 43 H 1.094790 2.072416 0.000000 44 H 1.097610 2.075084 1.805982 0.000000 45 H 4.143496 2.806599 4.794852 4.680411 0.000000 46 H 5.582876 4.610990 6.335090 6.169450 2.499728 47 H 6.122049 5.994707 6.778386 6.731245 5.510735 48 H 8.287998 8.102177 9.027929 8.773667 7.211170 46 47 48 46 H 0.000000 47 H 3.752148 0.000000 48 H 4.995914 2.337657 0.000000 Stoichiometry C22H19N3O4 Framework group C1[X(C22H19N3O4)] Deg. of freedom 138 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 1.828342 1.563586 -0.691024 2 7 0 0.435136 1.404879 -0.232947 3 6 0 -0.119524 2.246295 0.693991 4 6 0 0.823795 3.325411 1.240500 5 7 0 1.800599 3.824306 0.283398 6 6 0 2.374717 2.989779 -0.620744 7 8 0 3.290477 3.330926 -1.362832 8 6 0 2.315699 5.186867 0.385557 9 1 0 1.802979 5.703268 1.199299 10 1 0 3.392796 5.180995 0.580114 11 1 0 2.147036 5.729069 -0.550207 12 1 0 1.317461 2.912723 2.136120 13 1 0 0.186365 4.145981 1.573047 14 8 0 -1.250284 2.164316 1.149082 15 6 0 -0.184501 0.143393 -0.732270 16 6 0 0.801509 -0.964241 -0.427315 17 6 0 2.127039 -0.803895 -0.093732 18 6 0 2.763920 0.550419 0.007903 19 1 0 2.933274 0.848100 1.053364 20 1 0 3.739409 0.583080 -0.491381 21 6 0 2.683970 -2.120983 0.057298 22 6 0 1.629471 -3.045064 -0.211124 23 7 0 0.501571 -2.307838 -0.504626 24 1 0 -0.413929 -2.679807 -0.710501 25 6 0 1.819094 -4.430563 -0.150092 26 6 0 3.089743 -4.892028 0.178947 27 6 0 4.148777 -3.997053 0.442150 28 6 0 3.957736 -2.621352 0.384564 29 1 0 4.780753 -1.941919 0.590141 30 1 0 5.128507 -4.393017 0.693810 31 1 0 3.268572 -5.962179 0.232584 32 1 0 1.005959 -5.122155 -0.354305 33 6 0 -1.597194 -0.168363 -0.254731 34 6 0 -1.830016 -0.810077 0.969081 35 6 0 -3.127104 -1.127806 1.403427 36 6 0 -4.170302 -0.782462 0.563696 37 6 0 -3.947558 -0.155734 -0.659288 38 6 0 -2.677474 0.156298 -1.101510 39 1 0 -2.523207 0.645578 -2.057652 40 8 0 -5.146300 0.048570 -1.301170 41 6 0 -6.160048 -0.374765 -0.381229 42 8 0 -5.515903 -0.995909 0.738694 43 1 0 -6.816712 -1.100905 -0.871207 44 1 0 -6.729052 0.498363 -0.036802 45 1 0 -3.306556 -1.617364 2.354112 46 1 0 -0.988547 -1.048345 1.611350 47 1 0 -0.244769 0.256417 -1.827109 48 1 0 1.834052 1.323493 -1.760070 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1870838 0.1350625 0.0846150 Standard basis: 6-31G(d) (6D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 888 primitive gaussians, 473 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2714.0379545637 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 473 RedAO= T EigKep= 3.50D-04 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-13362/179473/Gau-10091.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.000581 -0.000077 0.007505 Ang= 0.86 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1314.93038001 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0093 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 0.000509073 0.000581179 -0.000122050 2 7 0.001045987 0.000781048 -0.001085377 3 6 -0.001396140 -0.003608122 -0.000552633 4 6 0.000168813 0.000814748 -0.000169222 5 7 -0.000951753 0.000153939 0.000826353 6 6 -0.000429255 0.001648233 0.000422398 7 8 0.000087878 -0.000803899 -0.000272443 8 6 0.000245078 -0.000461563 -0.000821051 9 1 -0.000180473 0.000025610 0.000221366 10 1 0.000231716 -0.000178917 -0.000089904 11 1 -0.000103366 0.000003226 -0.000189573 12 1 0.000441356 -0.000040019 0.000740515 13 1 -0.000399288 0.000438519 0.000226330 14 8 0.001663079 0.001170321 -0.000195950 15 6 -0.000694435 -0.000925014 0.001453418 16 6 0.003508761 0.000080497 -0.002975166 17 6 -0.000629225 0.000700169 0.001901477 18 6 -0.000289033 0.000162657 0.000038474 19 1 0.000183645 -0.000204815 0.000162394 20 1 -0.000002390 0.000021796 -0.000061425 21 6 -0.001983667 -0.001394746 0.000750052 22 6 0.000468691 -0.002367118 -0.003078040 23 7 -0.003581567 0.001669403 0.001806843 24 1 0.001190522 -0.000754110 -0.000007513 25 6 0.000979510 0.000512251 -0.000729913 26 6 0.000875029 0.000702526 -0.000205195 27 6 -0.000067289 0.000772378 0.001047289 28 6 -0.000454620 0.000224462 0.001066989 29 1 0.000081668 0.000022492 -0.000087964 30 1 -0.000048458 -0.000123943 -0.000104370 31 1 -0.000057721 -0.000125040 -0.000111007 32 1 -0.000003667 0.000068864 0.000106072 33 6 -0.000279725 -0.001056264 0.001239582 34 6 -0.000807699 0.001270757 0.000221608 35 6 -0.000530333 0.001444067 -0.000211748 36 6 0.000555999 -0.000264671 -0.000765244 37 6 0.000559331 -0.000165482 -0.000491107 38 6 -0.000143057 -0.000878863 0.001183678 39 1 -0.000010182 0.000121762 -0.000181488 40 8 -0.000478125 -0.000314361 0.000007043 41 6 0.000296630 -0.000196699 -0.000522519 42 8 -0.000482034 -0.000016138 -0.000246510 43 1 -0.000000623 0.000054550 0.000039108 44 1 0.000179964 0.000121274 0.000153056 45 1 0.000062231 -0.000147879 -0.000023523 46 1 0.000070541 0.000019499 0.000032505 47 1 0.000622515 0.000246574 -0.000088955 48 1 -0.000023894 0.000194863 -0.000256665 ------------------------------------------------------------------- Cartesian Forces: Max 0.003608122 RMS 0.000922405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002189940 RMS 0.000477238 Search for a local minimum. Step number 4 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -9.89D-04 DEPred=-1.01D-03 R= 9.80D-01 TightC=F SS= 1.41D+00 RLast= 2.12D-01 DXNew= 1.4270D+00 6.3476D-01 Trust test= 9.80D-01 RLast= 2.12D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00579 0.00619 0.00740 0.00915 0.00971 Eigenvalues --- 0.01102 0.01162 0.01335 0.01416 0.01447 Eigenvalues --- 0.01469 0.01762 0.01908 0.02029 0.02287 Eigenvalues --- 0.02544 0.02710 0.02788 0.02807 0.02810 Eigenvalues --- 0.02815 0.02816 0.02819 0.02837 0.02856 Eigenvalues --- 0.02863 0.02864 0.02866 0.02866 0.02885 Eigenvalues --- 0.03056 0.03091 0.03335 0.03593 0.03882 Eigenvalues --- 0.04735 0.04852 0.05696 0.05849 0.06062 Eigenvalues --- 0.06617 0.06756 0.07397 0.07470 0.07518 Eigenvalues --- 0.07582 0.08542 0.09004 0.09968 0.10467 Eigenvalues --- 0.11557 0.11789 0.12052 0.13993 0.15911 Eigenvalues --- 0.15985 0.15991 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16051 Eigenvalues --- 0.16331 0.18644 0.20453 0.21997 0.22082 Eigenvalues --- 0.22408 0.22583 0.23359 0.23482 0.23718 Eigenvalues --- 0.23771 0.23931 0.24393 0.24611 0.24679 Eigenvalues --- 0.24931 0.24956 0.24974 0.25006 0.25469 Eigenvalues --- 0.27710 0.28708 0.29714 0.30569 0.30850 Eigenvalues --- 0.30947 0.31633 0.31763 0.31798 0.32044 Eigenvalues --- 0.32095 0.32105 0.32118 0.32150 0.32163 Eigenvalues --- 0.32212 0.32345 0.33154 0.33257 0.33306 Eigenvalues --- 0.33330 0.33358 0.33370 0.33389 0.33641 Eigenvalues --- 0.34839 0.37244 0.37582 0.37782 0.39631 Eigenvalues --- 0.40957 0.45257 0.45479 0.47769 0.48723 Eigenvalues --- 0.49871 0.50117 0.50865 0.51028 0.52717 Eigenvalues --- 0.52959 0.54548 0.55805 0.56095 0.56472 Eigenvalues --- 0.56795 0.56944 0.57037 0.59233 0.62028 Eigenvalues --- 0.73952 0.99781 1.00423 RFO step: Lambda=-8.41350446D-04 EMin= 5.78592448D-03 Quartic linear search produced a step of 0.00569. Iteration 1 RMS(Cart)= 0.03601174 RMS(Int)= 0.00069439 Iteration 2 RMS(Cart)= 0.00100069 RMS(Int)= 0.00009296 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00009296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78762 0.00049 -0.00002 -0.00090 -0.00093 2.78669 R2 2.88917 -0.00052 0.00002 -0.00181 -0.00175 2.88742 R3 2.92164 0.00007 0.00001 0.00046 0.00046 2.92210 R4 2.07055 0.00019 0.00003 0.00278 0.00281 2.07337 R5 2.58750 0.00035 -0.00001 -0.00092 -0.00091 2.58659 R6 2.81856 0.00144 0.00002 0.00676 0.00678 2.82534 R7 2.89875 -0.00068 0.00003 0.00091 0.00094 2.89969 R8 2.30860 0.00001 -0.00001 -0.00043 -0.00043 2.30816 R9 2.75089 -0.00008 -0.00005 -0.00255 -0.00266 2.74823 R10 2.08398 0.00004 0.00000 0.00028 0.00028 2.08426 R11 2.06166 0.00001 0.00007 0.00470 0.00476 2.06642 R12 2.56580 -0.00064 0.00002 -0.00026 -0.00026 2.56554 R13 2.75948 0.00030 0.00003 0.00319 0.00322 2.76269 R14 2.31882 -0.00007 0.00000 0.00026 0.00026 2.31908 R15 2.06295 -0.00002 0.00003 0.00151 0.00154 2.06449 R16 2.06839 0.00019 0.00004 0.00308 0.00312 2.07151 R17 2.06844 0.00005 0.00003 0.00237 0.00241 2.07084 R18 2.86097 0.00012 -0.00008 -0.00456 -0.00462 2.85635 R19 2.87893 0.00044 0.00001 0.00204 0.00205 2.88097 R20 2.08306 -0.00014 0.00001 0.00031 0.00032 2.08338 R21 2.60070 -0.00200 -0.00002 -0.00536 -0.00536 2.59534 R22 2.60563 0.00210 0.00007 0.00962 0.00970 2.61532 R23 2.83466 -0.00007 -0.00001 -0.00196 -0.00197 2.83269 R24 2.71733 0.00064 0.00004 0.00504 0.00507 2.72240 R25 2.07894 0.00028 0.00002 0.00197 0.00199 2.08093 R26 2.07175 0.00006 0.00004 0.00302 0.00307 2.07482 R27 2.69771 -0.00219 0.00000 -0.00322 -0.00323 2.69448 R28 2.65905 -0.00132 0.00000 -0.00164 -0.00164 2.65741 R29 2.60604 0.00161 0.00007 0.00888 0.00896 2.61500 R30 2.64514 -0.00147 -0.00001 -0.00241 -0.00242 2.64272 R31 1.90749 -0.00070 0.00009 0.00441 0.00450 1.91199 R32 2.62921 -0.00088 -0.00001 -0.00141 -0.00142 2.62779 R33 2.05380 0.00008 0.00002 0.00165 0.00167 2.05548 R34 2.66700 -0.00131 0.00000 -0.00128 -0.00128 2.66572 R35 2.05284 0.00013 0.00003 0.00254 0.00257 2.05541 R36 2.62690 -0.00099 -0.00001 -0.00200 -0.00201 2.62489 R37 2.05276 0.00016 0.00003 0.00226 0.00229 2.05505 R38 2.05385 0.00012 0.00003 0.00230 0.00233 2.05619 R39 2.64813 -0.00171 -0.00003 -0.00441 -0.00444 2.64369 R40 2.66542 -0.00047 0.00001 0.00106 0.00107 2.66649 R41 2.65373 -0.00088 0.00001 -0.00005 -0.00004 2.65369 R42 2.05046 -0.00001 0.00004 0.00231 0.00234 2.05281 R43 2.61348 -0.00134 -0.00002 -0.00341 -0.00343 2.61005 R44 2.04900 0.00013 0.00003 0.00204 0.00207 2.05107 R45 2.63079 -0.00080 0.00000 -0.00090 -0.00089 2.62990 R46 2.59576 -0.00031 -0.00001 -0.00076 -0.00076 2.59500 R47 2.60894 -0.00121 -0.00002 -0.00284 -0.00286 2.60608 R48 2.59845 -0.00025 -0.00001 -0.00067 -0.00068 2.59777 R49 2.05051 0.00019 0.00002 0.00182 0.00184 2.05235 R50 2.70778 -0.00026 0.00000 -0.00066 -0.00066 2.70712 R51 2.70895 -0.00021 0.00000 -0.00059 -0.00060 2.70835 R52 2.06885 0.00003 0.00004 0.00299 0.00304 2.07189 R53 2.07418 0.00026 0.00004 0.00325 0.00329 2.07747 A1 2.00822 0.00039 -0.00001 0.00455 0.00444 2.01266 A2 1.93975 -0.00036 -0.00003 -0.00328 -0.00331 1.93644 A3 1.85910 0.00036 -0.00004 -0.00074 -0.00075 1.85835 A4 1.95440 -0.00002 -0.00001 -0.00044 -0.00037 1.95403 A5 1.82079 -0.00032 0.00009 0.00190 0.00202 1.82280 A6 1.86954 -0.00004 0.00001 -0.00216 -0.00218 1.86736 A7 2.12550 -0.00050 0.00001 0.00288 0.00266 2.12816 A8 1.95995 -0.00036 0.00003 -0.00324 -0.00321 1.95673 A9 2.18717 0.00087 -0.00004 0.00294 0.00298 2.19015 A10 2.00907 0.00019 0.00008 0.01140 0.01058 2.01965 A11 2.19677 0.00190 -0.00003 0.00487 0.00428 2.20105 A12 2.07566 -0.00203 -0.00005 -0.01258 -0.01319 2.06247 A13 2.00369 0.00026 -0.00001 0.00933 0.00898 2.01267 A14 1.87693 -0.00060 0.00004 -0.00307 -0.00288 1.87405 A15 1.85294 -0.00007 0.00006 0.00012 0.00024 1.85318 A16 1.94103 0.00039 -0.00012 -0.00425 -0.00434 1.93669 A17 1.91208 0.00000 0.00002 -0.00198 -0.00182 1.91026 A18 1.87074 -0.00004 0.00003 -0.00051 -0.00053 1.87021 A19 2.10704 0.00030 0.00003 0.00890 0.00845 2.11549 A20 2.10655 0.00001 -0.00005 -0.00795 -0.00788 2.09867 A21 2.06116 -0.00032 0.00001 -0.00383 -0.00372 2.05743 A22 2.04076 -0.00010 0.00005 0.00570 0.00542 2.04617 A23 2.09237 -0.00011 -0.00002 -0.00300 -0.00294 2.08943 A24 2.15006 0.00022 -0.00003 -0.00269 -0.00264 2.14741 A25 1.90484 -0.00039 0.00005 0.00070 0.00075 1.90559 A26 1.93323 0.00019 -0.00002 -0.00032 -0.00035 1.93289 A27 1.92629 0.00004 -0.00005 -0.00299 -0.00304 1.92325 A28 1.90945 0.00006 0.00000 0.00078 0.00078 1.91024 A29 1.90770 0.00014 0.00000 0.00112 0.00112 1.90882 A30 1.88205 -0.00002 0.00001 0.00076 0.00077 1.88282 A31 1.85540 -0.00052 -0.00006 -0.00212 -0.00219 1.85321 A32 2.04134 0.00155 -0.00005 0.00965 0.00960 2.05094 A33 1.84263 -0.00066 0.00010 -0.00540 -0.00531 1.83732 A34 1.97259 -0.00037 -0.00007 -0.00327 -0.00333 1.96926 A35 1.88671 0.00029 -0.00001 -0.00192 -0.00194 1.88478 A36 1.85627 -0.00036 0.00010 0.00217 0.00227 1.85855 A37 2.20293 0.00087 0.00004 0.00595 0.00598 2.20891 A38 2.16512 -0.00051 -0.00006 -0.00624 -0.00632 2.15880 A39 1.91414 -0.00037 0.00001 -0.00006 -0.00004 1.91410 A40 2.13005 -0.00004 -0.00001 -0.00336 -0.00337 2.12667 A41 1.86688 0.00059 0.00001 0.00223 0.00223 1.86911 A42 2.28552 -0.00056 0.00001 0.00101 0.00101 2.28653 A43 1.87979 0.00010 0.00003 -0.00119 -0.00120 1.87859 A44 1.92350 0.00010 -0.00002 0.00137 0.00138 1.92488 A45 1.88918 -0.00015 0.00001 -0.00075 -0.00074 1.88844 A46 1.95417 0.00016 -0.00007 -0.00304 -0.00311 1.95105 A47 1.95392 -0.00028 0.00001 0.00097 0.00101 1.95493 A48 1.86267 0.00006 0.00003 0.00275 0.00277 1.86544 A49 1.86196 0.00045 0.00001 0.00079 0.00079 1.86275 A50 2.34724 -0.00054 0.00000 -0.00057 -0.00057 2.34667 A51 2.07398 0.00008 -0.00001 -0.00021 -0.00022 2.07376 A52 1.87351 -0.00004 0.00000 0.00024 0.00026 1.87377 A53 2.13230 0.00026 0.00001 0.00154 0.00155 2.13385 A54 2.27736 -0.00022 -0.00001 -0.00178 -0.00181 2.27554 A55 1.90824 -0.00064 -0.00002 -0.00323 -0.00328 1.90496 A56 2.17465 0.00014 0.00000 -0.00056 -0.00064 2.17400 A57 2.19963 0.00048 0.00002 0.00303 0.00295 2.20258 A58 2.05142 -0.00006 -0.00001 -0.00099 -0.00099 2.05042 A59 2.11802 -0.00007 0.00000 -0.00027 -0.00027 2.11775 A60 2.11375 0.00013 0.00001 0.00126 0.00126 2.11501 A61 2.11657 -0.00017 0.00000 -0.00033 -0.00034 2.11624 A62 2.08146 0.00021 0.00001 0.00134 0.00135 2.08281 A63 2.08515 -0.00004 0.00000 -0.00101 -0.00101 2.08414 A64 2.11382 -0.00008 0.00001 0.00067 0.00068 2.11450 A65 2.08156 0.00000 0.00000 -0.00062 -0.00062 2.08094 A66 2.08781 0.00008 0.00000 -0.00006 -0.00006 2.08775 A67 2.07826 -0.00004 -0.00001 -0.00069 -0.00070 2.07756 A68 2.10271 0.00000 0.00000 0.00007 0.00007 2.10278 A69 2.10222 0.00004 0.00000 0.00062 0.00063 2.10285 A70 2.11943 0.00041 -0.00002 0.00020 0.00017 2.11960 A71 2.06567 -0.00027 0.00002 0.00014 0.00015 2.06583 A72 2.09723 -0.00014 0.00000 -0.00065 -0.00066 2.09657 A73 2.12608 0.00002 0.00000 0.00010 0.00011 2.12619 A74 2.08134 0.00001 -0.00001 -0.00114 -0.00116 2.08018 A75 2.07549 -0.00004 0.00001 0.00102 0.00104 2.07653 A76 2.04027 0.00018 0.00000 0.00041 0.00041 2.04068 A77 2.12493 -0.00019 -0.00001 -0.00121 -0.00122 2.12371 A78 2.11797 0.00001 0.00000 0.00081 0.00081 2.11878 A79 2.12366 -0.00004 0.00000 0.00003 0.00003 2.12369 A80 2.24306 -0.00004 0.00000 -0.00011 -0.00012 2.24294 A81 1.91623 0.00008 0.00000 -0.00008 -0.00009 1.91614 A82 2.12979 -0.00020 0.00000 -0.00043 -0.00043 2.12935 A83 1.91504 0.00016 0.00000 -0.00022 -0.00024 1.91481 A84 2.23814 0.00003 0.00000 0.00047 0.00046 2.23860 A85 2.04909 0.00017 0.00000 0.00041 0.00041 2.04951 A86 2.12223 -0.00020 -0.00001 -0.00171 -0.00172 2.12052 A87 2.11175 0.00003 0.00001 0.00128 0.00128 2.11304 A88 1.84749 -0.00016 0.00001 -0.00035 -0.00036 1.84713 A89 1.88776 -0.00001 -0.00001 -0.00070 -0.00073 1.88703 A90 1.91025 -0.00009 0.00002 -0.00001 0.00002 1.91027 A91 1.91050 0.00011 -0.00002 -0.00027 -0.00029 1.91021 A92 1.90898 -0.00005 0.00001 0.00028 0.00030 1.90928 A93 1.90972 0.00009 -0.00002 -0.00045 -0.00047 1.90925 A94 1.93597 -0.00005 0.00002 0.00110 0.00112 1.93709 A95 1.84764 -0.00010 0.00000 -0.00035 -0.00036 1.84728 D1 -0.48087 0.00019 0.00010 0.01263 0.01275 -0.46812 D2 2.80869 -0.00002 0.00006 -0.00550 -0.00544 2.80325 D3 1.76351 0.00017 0.00005 0.01299 0.01307 1.77658 D4 -1.23012 -0.00004 0.00001 -0.00513 -0.00511 -1.23523 D5 -2.48903 0.00014 0.00002 0.00828 0.00832 -2.48071 D6 0.80053 -0.00007 -0.00002 -0.00985 -0.00987 0.79066 D7 0.43671 -0.00031 -0.00014 -0.03434 -0.03450 0.40221 D8 -2.70430 -0.00063 -0.00005 -0.05413 -0.05423 -2.75854 D9 -1.80036 -0.00012 -0.00008 -0.03333 -0.03340 -1.83376 D10 1.34181 -0.00044 0.00001 -0.05312 -0.05313 1.28868 D11 2.46684 0.00012 -0.00014 -0.03165 -0.03179 2.43505 D12 -0.67417 -0.00020 -0.00005 -0.05144 -0.05153 -0.72570 D13 0.84949 0.00047 -0.00012 0.01268 0.01258 0.86207 D14 -1.28689 0.00014 -0.00004 0.01634 0.01633 -1.27056 D15 2.96524 0.00010 -0.00007 0.01272 0.01267 2.97792 D16 3.12238 0.00067 -0.00017 0.01575 0.01553 3.13790 D17 0.98600 0.00034 -0.00009 0.01941 0.01927 1.00528 D18 -1.04505 0.00031 -0.00012 0.01579 0.01562 -1.02943 D19 -1.17474 0.00025 -0.00006 0.01656 0.01649 -1.15825 D20 2.97208 -0.00008 0.00002 0.02022 0.02023 2.99231 D21 0.94102 -0.00011 -0.00002 0.01660 0.01658 0.95760 D22 -0.03007 0.00029 0.00006 0.03613 0.03634 0.00627 D23 -3.10840 -0.00075 0.00031 -0.03303 -0.03303 -3.14143 D24 2.94357 0.00040 0.00012 0.05618 0.05651 3.00008 D25 -0.13476 -0.00064 0.00036 -0.01299 -0.01286 -0.14762 D26 0.85852 -0.00030 0.00011 -0.00343 -0.00332 0.85520 D27 3.08027 -0.00008 -0.00007 -0.00238 -0.00245 3.07782 D28 -1.14308 -0.00010 0.00010 0.00211 0.00220 -1.14088 D29 -2.12889 -0.00037 0.00006 -0.02228 -0.02221 -2.15110 D30 0.09287 -0.00015 -0.00012 -0.02124 -0.02135 0.07152 D31 2.15271 -0.00018 0.00005 -0.01674 -0.01670 2.13601 D32 0.58707 -0.00080 -0.00018 -0.06618 -0.06636 0.52071 D33 -1.58307 -0.00103 -0.00004 -0.06478 -0.06472 -1.64779 D34 2.70220 -0.00068 -0.00011 -0.06283 -0.06290 2.63930 D35 -2.61309 0.00031 -0.00041 -0.00155 -0.00220 -2.61529 D36 1.49995 0.00008 -0.00027 -0.00014 -0.00055 1.49940 D37 -0.49796 0.00043 -0.00034 0.00181 0.00127 -0.49670 D38 -0.64423 0.00053 0.00015 0.04649 0.04659 -0.59764 D39 2.63923 0.00073 0.00026 0.07094 0.07119 2.71042 D40 1.49166 0.00024 0.00009 0.04605 0.04603 1.53769 D41 -1.50806 0.00044 0.00020 0.07050 0.07063 -1.43743 D42 -2.72668 0.00043 0.00006 0.04155 0.04160 -2.68508 D43 0.55678 0.00064 0.00017 0.06601 0.06619 0.62298 D44 0.12310 -0.00005 0.00003 0.00434 0.00434 0.12744 D45 -3.01909 0.00029 -0.00006 0.02485 0.02478 -2.99431 D46 3.12643 -0.00022 -0.00008 -0.01985 -0.02006 3.10637 D47 -0.01576 0.00011 -0.00017 0.00065 0.00039 -0.01537 D48 -0.06740 -0.00026 -0.00014 -0.03580 -0.03590 -0.10329 D49 2.03590 -0.00032 -0.00012 -0.03459 -0.03466 2.00124 D50 -2.16422 -0.00021 -0.00015 -0.03578 -0.03587 -2.20009 D51 -3.07077 -0.00011 -0.00003 -0.01301 -0.01309 -3.08386 D52 -0.96747 -0.00017 -0.00001 -0.01180 -0.01185 -0.97932 D53 1.11560 -0.00006 -0.00004 -0.01298 -0.01307 1.10253 D54 -0.27258 0.00041 -0.00011 0.00491 0.00479 -0.26779 D55 2.92186 0.00057 -0.00006 0.01426 0.01419 2.93605 D56 -2.53470 -0.00094 0.00005 -0.00366 -0.00361 -2.53831 D57 0.65974 -0.00077 0.00010 0.00570 0.00579 0.66553 D58 1.69879 -0.00046 -0.00003 -0.00318 -0.00321 1.69558 D59 -1.38996 -0.00030 0.00002 0.00618 0.00619 -1.38377 D60 -1.47534 -0.00028 0.00020 -0.00752 -0.00731 -1.48266 D61 1.71043 -0.00013 0.00020 0.00066 0.00087 1.71130 D62 0.68791 -0.00002 0.00001 -0.00521 -0.00520 0.68272 D63 -2.40950 0.00013 0.00000 0.00297 0.00298 -2.40652 D64 2.75540 -0.00010 0.00003 -0.00800 -0.00799 2.74742 D65 -0.34201 0.00005 0.00002 0.00018 0.00019 -0.34181 D66 0.00038 -0.00028 0.00004 0.00162 0.00169 0.00208 D67 -3.10413 -0.00011 0.00006 0.00465 0.00474 -3.09939 D68 3.09549 -0.00044 -0.00001 -0.00680 -0.00681 3.08867 D69 -0.00903 -0.00026 0.00002 -0.00377 -0.00376 -0.01279 D70 3.10443 0.00016 -0.00005 -0.00345 -0.00346 3.10097 D71 -0.07432 -0.00049 -0.00011 -0.02461 -0.02466 -0.09898 D72 0.00811 0.00026 -0.00001 0.00437 0.00435 0.01246 D73 3.11254 -0.00039 -0.00007 -0.01679 -0.01684 3.09570 D74 -0.27390 -0.00019 0.00007 -0.00967 -0.00963 -0.28353 D75 1.84344 0.00010 0.00003 -0.01064 -0.01063 1.83281 D76 -2.34871 0.00010 0.00003 -0.00856 -0.00855 -2.35726 D77 2.82073 -0.00038 0.00004 -0.01352 -0.01350 2.80723 D78 -1.34511 -0.00009 0.00000 -0.01449 -0.01451 -1.35962 D79 0.74592 -0.00010 0.00000 -0.01241 -0.01242 0.73350 D80 0.00659 0.00017 -0.00002 0.00182 0.00181 0.00841 D81 -3.14008 0.00009 0.00000 0.00223 0.00224 -3.13784 D82 -3.09339 0.00035 0.00001 0.00535 0.00537 -3.08801 D83 0.04313 0.00027 0.00002 0.00576 0.00580 0.04893 D84 -0.00181 0.00000 0.00001 0.00079 0.00080 -0.00101 D85 -3.13767 0.00001 0.00001 0.00181 0.00184 -3.13583 D86 -3.13927 0.00006 0.00000 0.00045 0.00046 -3.13881 D87 0.00806 0.00008 0.00000 0.00148 0.00149 0.00955 D88 -3.14088 0.00004 -0.00001 -0.00040 -0.00042 -3.14129 D89 0.00142 0.00003 -0.00001 -0.00074 -0.00075 0.00067 D90 -0.00484 -0.00005 0.00001 0.00005 0.00005 -0.00479 D91 3.13746 -0.00005 0.00001 -0.00028 -0.00028 3.13718 D92 -0.00370 -0.00015 0.00000 -0.00310 -0.00309 -0.00679 D93 -3.10747 0.00052 0.00006 0.01854 0.01864 -3.08883 D94 3.13152 -0.00017 0.00000 -0.00422 -0.00423 3.12729 D95 0.02774 0.00050 0.00006 0.01741 0.01751 0.04525 D96 -0.00577 -0.00006 -0.00001 -0.00197 -0.00199 -0.00776 D97 3.13853 -0.00003 0.00000 -0.00076 -0.00077 3.13776 D98 -3.14017 -0.00004 0.00000 -0.00070 -0.00070 -3.14087 D99 0.00413 -0.00001 0.00000 0.00052 0.00052 0.00465 D100 0.00045 0.00001 0.00000 0.00099 0.00099 0.00144 D101 -3.13977 0.00003 0.00000 0.00126 0.00127 -3.13851 D102 3.13934 -0.00002 0.00000 -0.00022 -0.00023 3.13912 D103 -0.00088 0.00000 0.00000 0.00005 0.00005 -0.00083 D104 0.00257 0.00002 0.00000 0.00048 0.00048 0.00305 D105 -3.13915 0.00002 0.00000 -0.00006 -0.00006 -3.13921 D106 -3.14040 0.00000 0.00000 0.00020 0.00021 -3.14019 D107 0.00107 0.00000 0.00000 -0.00033 -0.00034 0.00073 D108 -0.00026 0.00000 -0.00001 -0.00100 -0.00100 -0.00126 D109 3.14063 0.00000 -0.00001 -0.00066 -0.00067 3.13996 D110 3.14146 0.00000 0.00000 -0.00046 -0.00046 3.14100 D111 -0.00084 0.00000 0.00000 -0.00012 -0.00013 -0.00096 D112 -3.11658 0.00007 0.00000 0.00424 0.00425 -3.11233 D113 0.05047 0.00011 -0.00001 0.00483 0.00482 0.05529 D114 -0.01996 -0.00008 0.00001 -0.00407 -0.00405 -0.02401 D115 -3.13609 -0.00004 -0.00001 -0.00348 -0.00349 -3.13958 D116 3.12256 -0.00002 0.00001 -0.00164 -0.00163 3.12094 D117 -0.03454 -0.00005 0.00001 -0.00299 -0.00298 -0.03752 D118 0.02457 0.00011 0.00001 0.00641 0.00642 0.03099 D119 -3.13253 0.00009 0.00001 0.00506 0.00506 -3.12747 D120 0.00422 0.00000 -0.00002 -0.00065 -0.00067 0.00355 D121 -3.13308 0.00001 -0.00002 -0.00088 -0.00089 -3.13397 D122 3.12043 -0.00003 0.00000 -0.00127 -0.00127 3.11916 D123 -0.01686 -0.00003 -0.00001 -0.00149 -0.00149 -0.01835 D124 0.00614 0.00005 0.00001 0.00292 0.00293 0.00907 D125 3.12245 -0.00009 -0.00003 -0.00583 -0.00585 3.11660 D126 -3.13974 0.00004 0.00001 0.00313 0.00315 -3.13659 D127 -0.02343 -0.00010 -0.00003 -0.00561 -0.00563 -0.02906 D128 -0.00068 -0.00002 0.00001 -0.00041 -0.00041 -0.00109 D129 3.12010 -0.00013 -0.00004 -0.00861 -0.00865 3.11145 D130 -3.12125 0.00010 0.00004 0.00686 0.00690 -3.11436 D131 -0.00047 -0.00001 -0.00001 -0.00134 -0.00134 -0.00182 D132 3.08204 0.00001 0.00002 0.00231 0.00233 3.08437 D133 -0.08242 -0.00012 -0.00001 -0.00560 -0.00561 -0.08803 D134 -0.01472 -0.00007 -0.00001 -0.00428 -0.00430 -0.01901 D135 -3.14090 -0.00004 -0.00001 -0.00291 -0.00292 3.13937 D136 -3.13137 0.00007 0.00004 0.00555 0.00560 -3.12577 D137 0.02564 0.00010 0.00004 0.00693 0.00697 0.03261 D138 0.08318 0.00014 0.00002 0.00768 0.00770 0.09088 D139 -3.08087 0.00001 -0.00003 -0.00119 -0.00122 -3.08209 D140 -0.13320 -0.00020 -0.00003 -0.01104 -0.01107 -0.14427 D141 -2.21165 -0.00009 -0.00005 -0.01097 -0.01102 -2.22267 D142 1.94629 -0.00004 -0.00007 -0.01215 -0.01223 1.93406 D143 0.13295 0.00020 0.00002 0.01026 0.01028 0.14323 D144 2.21220 0.00006 0.00004 0.01001 0.01005 2.22225 D145 -1.94703 0.00003 0.00007 0.01125 0.01132 -1.93571 Item Value Threshold Converged? Maximum Force 0.002190 0.000450 NO RMS Force 0.000477 0.000300 NO Maximum Displacement 0.258457 0.001800 NO RMS Displacement 0.035801 0.001200 NO Predicted change in Energy=-4.509988D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.084726 -0.022574 0.070237 2 7 0 0.196514 -0.025348 1.540642 3 6 0 1.408673 0.021449 2.174674 4 6 0 2.637555 0.085395 1.257997 5 7 0 2.425709 0.744270 -0.021064 6 6 0 1.237535 0.652437 -0.671414 7 8 0 1.067038 1.064380 -1.814772 8 6 0 3.550654 1.346984 -0.734189 9 1 0 4.442959 1.295531 -0.105973 10 1 0 3.738099 0.822136 -1.678138 11 1 0 3.331794 2.394649 -0.969497 12 1 0 2.995965 -0.947851 1.115065 13 1 0 3.409011 0.619629 1.819422 14 8 0 1.589646 0.022687 3.382620 15 6 0 -1.121801 -0.262453 2.204844 16 6 0 -1.726338 -1.468214 1.522677 17 6 0 -1.329746 -2.016458 0.327538 18 6 0 -0.192927 -1.446169 -0.465813 19 1 0 0.712864 -2.067363 -0.386659 20 1 0 -0.434472 -1.369285 -1.534098 21 6 0 -2.224335 -3.109944 0.045718 22 6 0 -3.159428 -3.162703 1.120840 23 7 0 -2.833307 -2.146693 2.001904 24 1 0 -3.286739 -1.953558 2.885530 25 6 0 -4.178547 -4.118681 1.177517 26 6 0 -4.262716 -5.029725 0.130333 27 6 0 -3.353324 -4.992003 -0.947388 28 6 0 -2.338672 -4.044760 -0.998583 29 1 0 -1.642217 -4.026519 -1.834377 30 1 0 -3.450836 -5.719088 -1.750175 31 1 0 -5.045771 -5.784525 0.142313 32 1 0 -4.881780 -4.147381 2.006829 33 6 0 -1.134238 -0.374831 3.725191 34 6 0 -0.868089 -1.587733 4.369531 35 6 0 -0.911356 -1.708371 5.767944 36 6 0 -1.234132 -0.572244 6.483968 37 6 0 -1.514950 0.635131 5.851380 38 6 0 -1.485661 0.765204 4.478761 39 1 0 -1.709460 1.714422 4.000833 40 8 0 -1.840403 1.585509 6.789789 41 6 0 -1.634720 0.963403 8.063705 42 8 0 -1.369610 -0.427633 7.842811 43 1 0 -2.540604 1.069234 8.672196 44 1 0 -0.770016 1.425277 8.561232 45 1 0 -0.697634 -2.648843 6.265823 46 1 0 -0.597078 -2.455299 3.774614 47 1 0 -1.737063 0.616460 1.951033 48 1 0 -0.792975 0.588830 -0.173946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.474651 0.000000 3 C 2.486650 1.368764 0.000000 4 C 2.817688 2.459843 1.534449 0.000000 5 N 2.465074 2.828524 2.525490 1.454302 0.000000 6 C 1.527957 2.536987 2.920213 2.450351 1.357625 7 O 2.387397 3.633747 4.137644 3.587039 2.272850 8 C 3.812538 4.278832 3.847935 2.528668 1.461955 9 H 4.556605 4.742188 4.003938 2.565995 2.092939 10 H 4.137328 4.860205 4.572908 3.221006 2.115260 11 H 4.179409 4.689046 4.383637 3.282735 2.108142 12 H 3.228485 2.978095 2.140516 1.102944 2.116425 13 H 3.810898 3.288441 2.117870 1.093502 2.090408 14 O 3.638505 2.309980 1.221428 2.369824 3.578373 15 C 2.463696 1.495105 2.546529 3.892335 4.307318 16 C 2.734851 2.404069 3.531642 4.639754 4.951537 17 C 2.458151 2.786684 3.881226 4.585086 4.674033 18 C 1.546306 2.489228 3.419240 3.650868 3.442831 19 H 2.187343 2.854983 3.377531 3.323205 3.312518 20 H 2.158029 3.414431 4.368789 4.398777 3.864845 21 C 3.855414 4.196432 5.247555 5.942877 6.040061 22 C 4.635592 4.613196 5.667181 6.646349 6.911016 23 N 4.093670 3.727289 4.767083 5.955329 6.333034 24 H 4.798057 4.202353 5.143235 6.473287 6.954037 25 C 6.014953 6.002366 7.025100 8.008744 8.288612 26 C 6.631396 6.849635 7.865008 8.663129 8.837249 27 C 6.127884 6.592367 7.586737 8.156857 8.195128 28 C 4.815933 5.387997 6.375438 6.849319 6.825664 29 H 4.758304 5.548068 6.462698 6.692314 6.526604 30 H 6.947256 7.520061 8.483692 8.933623 8.904977 31 H 7.715392 7.912333 8.916260 9.733150 9.923451 32 H 6.740222 6.557252 7.548318 8.661266 9.024411 33 C 3.868933 2.581723 3.004586 4.530482 5.287725 34 C 4.673490 3.402506 3.548311 4.977001 5.963613 35 C 6.024779 4.682951 4.613719 6.012652 7.117870 36 C 6.570957 5.175163 5.089882 6.537064 7.579122 37 C 6.034332 4.684849 4.737335 6.216484 7.072928 38 C 4.745714 3.476670 3.773481 5.276018 5.962188 39 H 4.656807 3.565401 3.990460 5.391977 5.849485 40 O 7.172478 5.856402 5.856796 7.273456 8.080539 41 C 8.235544 6.846999 6.695536 8.083371 9.049784 42 O 7.917833 6.506298 6.328373 7.725305 8.810127 43 H 9.059697 7.716800 7.675444 9.096791 10.017118 44 H 8.655857 7.233753 6.892426 8.169704 9.183258 45 H 6.774560 5.478099 5.320197 6.608923 7.797015 46 H 4.483907 3.394862 3.566109 4.821964 5.812199 47 H 2.695306 2.078234 3.209315 4.460897 4.608055 48 H 1.097178 2.072707 3.268821 3.751325 3.226060 6 7 8 9 10 6 C 0.000000 7 O 1.227206 0.000000 8 C 2.415959 2.723211 0.000000 9 H 3.317836 3.790814 1.092479 0.000000 10 H 2.700947 2.685502 1.096194 1.786794 0.000000 11 H 2.740452 2.759208 1.095842 1.785614 1.772019 12 H 2.973971 4.043980 2.998948 2.935556 3.389041 13 H 3.304640 4.346263 2.658954 2.287583 3.518840 14 O 4.117737 5.326456 4.748414 4.683141 5.555740 15 C 3.830972 4.765376 5.749786 6.223644 6.314468 16 C 4.253908 5.035429 6.392607 6.953489 6.734314 17 C 3.835600 4.452597 6.021487 6.669432 6.145194 18 C 2.548066 3.116097 4.678475 5.397948 4.697649 19 H 2.784542 3.460167 4.453268 5.030055 4.378261 20 H 2.761737 2.873332 4.888681 5.738477 4.715233 21 C 5.162783 5.632010 7.336414 7.992749 7.347350 22 C 6.091038 6.659509 8.294794 8.898158 8.443287 23 N 5.617250 6.331721 7.774763 8.320823 8.095680 24 H 6.317603 7.082102 8.411057 8.902466 8.824959 25 C 7.450910 7.958271 9.657570 10.261160 9.759084 26 C 7.948743 8.326333 10.122182 10.763525 10.076105 27 C 7.280923 7.547961 9.375133 10.051024 9.199265 28 C 5.912694 6.194218 7.989053 8.677902 7.815089 29 H 5.615877 5.766948 7.553202 8.266859 7.244423 30 H 7.983788 8.150509 9.999123 10.687389 9.719753 31 H 9.031975 9.386379 11.203803 11.841657 11.140844 32 H 8.225402 8.783821 10.431067 11.001817 10.610249 33 C 5.100070 6.132547 6.693200 6.969437 7.373490 34 C 5.904501 7.001716 7.361102 7.520012 7.974882 35 C 7.187244 8.312627 8.457096 8.496765 9.135920 36 C 7.668667 8.766014 8.870141 8.896362 9.658537 37 C 7.079782 8.100667 8.338873 8.451205 9.182763 38 C 5.826904 6.798113 7.271711 7.513292 8.074547 39 H 5.625165 6.477095 7.086907 7.409020 7.919772 40 O 8.124892 9.097431 9.259084 9.333609 10.168983 41 C 9.200480 10.241777 10.219500 10.187842 11.126124 42 O 8.969714 10.071358 10.046053 9.996920 10.876538 43 H 10.087175 11.090158 11.209846 11.219519 12.108368 44 H 9.479941 10.543551 10.250813 10.114958 11.204087 45 H 7.922662 9.066317 9.111243 9.087550 9.738067 46 H 5.726342 6.811656 7.210433 7.384420 7.698562 47 H 3.965696 4.716450 5.975285 6.548670 6.571954 48 H 2.091528 2.525491 4.444747 5.283848 4.779922 11 12 13 14 15 11 H 0.000000 12 H 3.953540 0.000000 13 H 3.306769 1.767404 0.000000 14 O 5.253780 2.839275 2.471845 0.000000 15 C 6.080389 4.314323 4.631941 2.969917 0.000000 16 C 6.835008 4.768340 5.551482 4.083861 1.511515 17 C 6.547527 4.524808 5.624098 4.691959 2.577606 18 C 5.237293 3.593957 4.739597 4.488379 3.065355 19 H 5.206538 2.953139 4.399537 4.398240 3.652339 20 H 5.354506 4.354718 5.474873 5.496250 3.959443 21 C 7.886810 5.750624 6.985007 5.957747 3.739734 22 C 8.797138 6.541747 7.611730 6.149476 3.706540 23 N 8.213493 6.016985 6.830254 5.116160 2.553585 24 H 8.807560 6.604420 7.251961 5.285052 2.830217 25 C 10.170465 7.844213 8.968537 7.435419 5.026887 26 C 10.677431 8.385692 9.675929 8.387751 6.074193 27 C 9.962626 7.805276 9.212752 8.266137 6.106136 28 C 8.580269 6.520483 7.920450 7.153373 5.103780 29 H 8.168243 6.300011 7.775078 7.352419 5.545659 30 H 10.604068 8.516780 9.998942 9.204348 7.130319 31 H 11.760893 9.434468 10.738213 9.394257 7.081304 32 H 10.914186 8.549333 9.565391 7.820589 5.410112 33 C 7.046669 4.919317 5.026133 2.773971 1.524545 34 C 7.874237 5.092339 5.446934 3.099663 2.550806 35 C 8.957243 6.123303 6.298888 3.865404 3.851059 36 C 9.230615 6.845430 6.688596 4.236274 4.291794 37 C 8.550508 6.729552 6.364143 4.013525 3.775904 38 C 7.452951 5.859520 5.572350 3.348189 2.521740 39 H 7.112041 6.128326 5.670615 3.758757 2.734768 40 O 9.360173 7.874697 7.293409 5.080989 4.995305 41 C 10.407375 8.566197 8.034206 5.761427 6.007667 42 O 10.379077 8.036880 7.759716 5.371525 5.645827 43 H 11.366795 9.582926 9.086285 6.792190 6.753743 44 H 10.421099 8.675238 7.972787 5.861167 6.586035 45 H 9.696543 6.562496 6.878803 4.547701 4.729305 46 H 7.839937 4.717580 5.415414 3.328038 2.747379 47 H 6.114307 5.054449 5.147757 3.670014 1.102476 48 H 4.572483 4.287074 4.650929 4.318166 2.547832 16 17 18 19 20 16 C 0.000000 17 C 1.373395 0.000000 18 C 2.511160 1.498997 0.000000 19 H 3.155035 2.164468 1.101183 0.000000 20 H 3.320027 2.164726 1.097947 1.766439 0.000000 21 C 2.263777 1.440634 2.675150 3.146596 2.954543 22 C 2.255330 2.300205 3.776782 4.297321 4.205999 23 N 1.383970 2.254142 3.681299 4.276313 4.343050 24 H 2.127858 3.221351 4.589185 5.168849 5.292440 25 C 3.627319 3.641082 5.072280 5.529960 5.378674 26 C 4.588703 4.209630 5.455313 5.813713 5.551990 27 C 4.600586 3.817613 4.774197 5.040022 4.689137 28 C 3.656541 2.624984 3.411853 3.687333 3.327299 29 H 4.221589 2.968478 3.260615 3.388302 2.934230 30 H 5.635192 4.746092 5.524617 5.703566 5.297728 31 H 5.617347 5.295421 6.537679 6.874517 6.600665 32 H 4.167631 4.469653 5.949440 6.430808 6.327284 33 C 2.529256 3.778518 4.427001 4.814951 5.398030 34 C 2.975812 4.090799 4.884305 5.034958 5.923562 35 C 4.329453 5.465161 6.280495 6.375430 7.325450 36 C 5.065515 6.324280 7.081476 7.296005 8.097167 37 C 4.817304 6.130094 6.781333 7.154003 7.728545 38 C 3.712750 4.999460 5.568675 6.043944 6.466492 39 H 4.033697 5.249452 5.678040 6.278506 6.462996 40 O 6.089393 7.415903 8.034240 8.447724 8.943967 41 C 6.978983 8.295833 8.979837 9.279296 9.949867 42 O 6.415151 7.681489 8.453119 8.645784 9.470355 43 H 7.630026 8.978919 9.764326 10.123545 10.702832 44 H 7.669948 8.941619 9.490299 9.719167 10.480356 45 H 4.994953 6.005223 6.856827 6.825184 7.908558 46 H 2.705696 3.551298 4.377546 4.379799 5.421098 47 H 2.128254 3.119919 3.532695 4.320861 4.217353 48 H 2.825088 2.706868 2.141603 3.060744 2.410966 21 22 23 24 25 21 C 0.000000 22 C 1.425857 0.000000 23 N 2.263926 1.383801 0.000000 24 H 3.245067 2.142981 1.011779 0.000000 25 C 2.473351 1.398467 2.525475 2.898342 0.000000 26 C 2.801377 2.384139 3.722615 4.243400 1.390568 27 C 2.408945 2.767941 4.130923 4.891609 2.441087 28 C 1.406243 2.437954 3.584724 4.512016 2.850617 29 H 2.171112 3.432407 4.435030 5.411020 3.938651 30 H 3.396641 3.855224 5.217418 5.974605 3.415004 31 H 3.888858 3.374872 4.646171 5.029487 2.144473 32 H 3.461826 2.172801 2.863393 2.851162 1.087712 33 C 4.712502 4.319290 2.999341 2.798333 5.456635 34 C 4.780365 4.276067 3.127327 2.861110 5.249169 35 C 6.035908 5.363252 4.250774 3.743109 6.128307 36 C 6.990814 6.259423 5.012499 4.366919 7.028884 37 C 6.945108 6.285369 4.929004 4.317038 7.179030 38 C 5.934163 5.431904 4.053408 3.629592 6.480909 39 H 6.259596 5.846633 4.490764 4.145575 6.934883 40 O 8.226614 7.511480 6.151344 5.464442 8.336804 41 C 9.012653 8.219054 6.917712 6.168575 8.928506 42 O 8.289753 7.474553 6.262090 5.529780 8.120351 43 H 9.590708 8.678434 7.410848 6.571111 9.261076 44 H 9.756908 9.061913 7.748608 7.068522 9.842398 45 H 6.421303 5.726720 4.795233 4.314309 6.337825 46 H 4.120824 3.756138 2.870272 2.876889 4.726381 47 H 4.213519 4.122428 2.973104 3.143211 5.383375 48 H 3.972150 4.620668 4.047266 4.694997 5.953924 26 27 28 29 30 26 C 0.000000 27 C 1.410638 0.000000 28 C 2.438555 1.389031 0.000000 29 H 3.425423 2.155643 1.088087 0.000000 30 H 2.161176 1.087488 2.145967 2.478504 0.000000 31 H 1.087678 2.163312 3.414207 4.310693 2.475806 32 H 2.164027 3.431758 3.938328 5.026355 4.316590 33 C 6.661712 6.933657 6.101891 6.670956 7.994207 34 C 6.429743 6.784915 6.084098 6.710844 7.822370 35 C 7.351575 7.863912 7.299440 7.981432 8.891396 36 C 8.331275 8.902263 8.322676 9.016286 9.960165 37 C 8.507126 9.014849 8.336780 8.989885 10.094919 38 C 7.758999 8.128757 7.339256 7.927221 9.203674 39 H 8.184339 8.494899 7.652336 8.186123 9.558429 40 O 9.694188 10.267253 9.623250 10.291277 11.352604 41 C 10.284082 10.937104 10.377972 11.084737 12.011087 42 O 9.435657 10.101296 9.601715 10.328323 11.151519 43 H 10.636090 11.398925 10.941558 11.711613 12.471394 44 H 11.177927 11.758775 11.125288 11.770790 12.827855 45 H 7.484828 8.035763 7.577149 8.270639 9.014585 46 H 5.774544 6.027359 5.323810 5.917925 7.022788 47 H 6.447734 6.516747 5.548796 5.991291 7.534927 48 H 6.610586 6.188642 4.953722 4.977920 7.024141 31 32 33 34 35 31 H 0.000000 32 H 2.486676 0.000000 33 C 7.576404 5.588288 0.000000 34 C 7.275676 5.314496 1.398979 0.000000 35 C 8.084315 5.988239 2.449663 1.404274 0.000000 36 C 9.050583 6.792032 2.767635 2.374036 1.381180 37 C 9.288279 6.999181 2.384460 2.748714 2.421423 38 C 8.624275 6.463556 1.411045 2.435085 2.847875 39 H 9.069364 6.957039 2.184454 3.427546 3.933848 40 O 10.429800 8.061805 3.705856 4.107616 3.571686 41 C 10.950719 8.564417 4.567719 4.554442 3.596130 42 O 10.075124 7.760833 4.124680 3.696083 2.481000 43 H 11.225364 8.781873 5.341915 5.326322 4.336384 44 H 11.880300 9.535266 5.173040 5.163158 4.200260 45 H 8.138561 6.155624 3.437523 2.179663 1.085379 46 H 6.638391 4.934255 2.149263 1.086298 2.151752 47 H 7.429107 5.708461 2.119833 3.385663 4.544826 48 H 7.668504 6.626145 4.030926 5.038477 6.371593 36 37 38 39 40 36 C 0.000000 37 C 1.391683 0.000000 38 C 2.423404 1.379079 0.000000 39 H 3.408920 2.151099 1.086055 0.000000 40 O 2.262077 1.374682 2.477820 2.795002 0.000000 41 C 2.239253 2.239752 3.593511 4.132377 1.432544 42 O 1.373216 2.261943 3.571157 4.411880 2.320182 43 H 3.031446 3.032724 4.334771 4.788392 2.073711 44 H 2.918993 2.919341 4.196953 4.665125 2.075912 45 H 2.155848 3.409436 3.933229 5.019168 4.417035 46 H 3.360406 3.834867 3.414242 4.321475 5.192809 47 H 4.713115 3.906711 2.544551 2.325504 4.935919 48 H 6.772778 6.068603 4.707293 4.419919 7.112248 41 42 43 44 45 41 C 0.000000 42 O 1.433199 0.000000 43 H 1.096398 2.073577 0.000000 44 H 1.099351 2.075793 1.809437 0.000000 45 H 4.142322 2.805747 4.797006 4.676814 0.000000 46 H 5.582161 4.610690 6.339238 6.164453 2.500738 47 H 6.123365 5.994848 6.784152 6.729346 5.509993 48 H 8.289012 8.101487 9.029907 8.775164 7.208484 46 47 48 46 H 0.000000 47 H 3.749763 0.000000 48 H 4.989612 2.325424 0.000000 Stoichiometry C22H19N3O4 Framework group C1[X(C22H19N3O4)] Deg. of freedom 138 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 1.860056 1.530522 -0.673551 2 7 0 0.464539 1.406342 -0.213435 3 6 0 -0.077537 2.273035 0.696792 4 6 0 0.856490 3.382571 1.197849 5 7 0 1.871703 3.815668 0.250873 6 6 0 2.444005 2.941309 -0.615795 7 8 0 3.404332 3.231592 -1.322579 8 6 0 2.447748 5.155662 0.350376 9 1 0 1.919635 5.716819 1.124786 10 1 0 3.513613 5.102508 0.600868 11 1 0 2.352938 5.680234 -0.607071 12 1 0 1.316931 3.027260 2.134990 13 1 0 0.213666 4.228977 1.454989 14 8 0 -1.219346 2.241393 1.129408 15 6 0 -0.183678 0.155253 -0.713367 16 6 0 0.780797 -0.968623 -0.411095 17 6 0 2.106465 -0.841033 -0.075627 18 6 0 2.769288 0.498999 0.033781 19 1 0 2.932232 0.789916 1.083267 20 1 0 3.751184 0.513687 -0.457292 21 6 0 2.637735 -2.172734 0.064913 22 6 0 1.567813 -3.072984 -0.214166 23 7 0 0.451225 -2.309430 -0.505920 24 1 0 -0.477158 -2.659690 -0.703708 25 6 0 1.728027 -4.461325 -0.163655 26 6 0 2.987865 -4.950380 0.163931 27 6 0 4.063026 -4.078868 0.436687 28 6 0 3.899845 -2.700211 0.391048 29 1 0 4.736310 -2.037986 0.604873 30 1 0 5.035110 -4.497031 0.687331 31 1 0 3.147007 -6.025406 0.209052 32 1 0 0.900370 -5.134390 -0.375991 33 6 0 -1.602757 -0.139890 -0.240776 34 6 0 -1.847158 -0.790024 0.973611 35 6 0 -3.149402 -1.096694 1.400341 36 6 0 -4.184569 -0.730490 0.562496 37 6 0 -3.950701 -0.096711 -0.654226 38 6 0 -2.676712 0.201555 -1.089942 39 1 0 -2.511559 0.694765 -2.043348 40 8 0 -5.144116 0.119220 -1.301439 41 6 0 -6.165531 -0.294745 -0.386274 42 8 0 -5.532240 -0.935317 0.728476 43 1 0 -6.834490 -1.006973 -0.883582 44 1 0 -6.720365 0.586510 -0.033965 45 1 0 -3.336786 -1.594932 2.346223 46 1 0 -1.009180 -1.044093 1.616484 47 1 0 -0.236699 0.273224 -1.808230 48 1 0 1.859253 1.278267 -1.741336 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1863472 0.1351393 0.0843129 Standard basis: 6-31G(d) (6D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 888 primitive gaussians, 473 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2711.8524761338 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 473 RedAO= T EigKep= 3.49D-04 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-13362/179473/Gau-10091.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 0.001094 0.000565 0.009005 Ang= 1.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1314.93072644 A.U. after 12 cycles NFock= 12 Conv=0.93D-08 -V/T= 2.0093 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 0.000035399 0.000492021 0.000355157 2 7 0.000626933 -0.000612091 0.000250598 3 6 -0.000313815 0.005604559 -0.000513270 4 6 0.000600026 -0.002006249 -0.000476803 5 7 -0.000841586 0.001428265 0.000245796 6 6 0.000760334 -0.000877795 -0.000688195 7 8 -0.000580898 0.000206373 0.000010552 8 6 -0.000354536 -0.000225525 -0.001157356 9 1 -0.000701521 0.000050301 0.000028897 10 1 0.000145947 0.000342220 0.000774060 11 1 0.000272532 -0.001004276 -0.000061340 12 1 0.000889404 -0.000026074 0.000729031 13 1 -0.001854247 -0.000509987 -0.000026623 14 8 -0.000453142 -0.002583008 0.001202652 15 6 0.000423484 -0.000554971 0.000758812 16 6 -0.001666785 -0.002163445 -0.000178341 17 6 -0.000993008 -0.000696470 0.000505976 18 6 0.000280671 0.000014035 -0.001704538 19 1 -0.000045477 0.000585657 -0.000205487 20 1 0.000333717 -0.000211257 0.001022235 21 6 -0.000588055 0.000163104 0.000890686 22 6 0.001491564 0.001065471 0.000443324 23 7 -0.002221745 0.001013983 -0.000170983 24 1 0.001997590 -0.001299074 -0.002089960 25 6 -0.000015737 0.000390538 0.000152119 26 6 -0.000150235 -0.000509177 -0.000475000 27 6 -0.000569633 -0.000652791 -0.000063087 28 6 0.000736851 0.000729874 0.000019544 29 1 -0.000463244 0.000000740 0.000537968 30 1 0.000035480 0.000415122 0.000483298 31 1 0.000578226 0.000534728 -0.000014897 32 1 0.000374367 0.000026261 -0.000396921 33 6 0.000168216 0.000829997 -0.000182336 34 6 0.000599254 -0.000473512 -0.000285363 35 6 0.000223355 -0.000478482 -0.000061060 36 6 0.000133271 -0.000200464 0.000122121 37 6 -0.000075090 0.000255231 -0.000177086 38 6 0.000183914 0.000118909 -0.000382922 39 1 0.000140982 -0.000406008 0.000238117 40 8 -0.000431399 -0.000012897 0.000100816 41 6 0.000356227 0.000364830 0.000479076 42 8 -0.000438871 -0.000057661 0.000055852 43 1 0.000998076 -0.000026614 -0.000530563 44 1 -0.000736110 -0.000267879 -0.000182230 45 1 -0.000115326 0.000528626 -0.000289941 46 1 -0.000139370 0.000535118 0.000649952 47 1 0.000665446 0.000276374 0.000428422 48 1 0.000698565 -0.000116630 -0.000170761 ------------------------------------------------------------------- Cartesian Forces: Max 0.005604559 RMS 0.000862790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002968541 RMS 0.000489308 Search for a local minimum. Step number 5 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -3.46D-04 DEPred=-4.51D-04 R= 7.68D-01 TightC=F SS= 1.41D+00 RLast= 2.57D-01 DXNew= 1.4270D+00 7.7023D-01 Trust test= 7.68D-01 RLast= 2.57D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00358 0.00585 0.00627 0.00902 0.00966 Eigenvalues --- 0.01106 0.01232 0.01298 0.01417 0.01467 Eigenvalues --- 0.01752 0.01860 0.02005 0.02172 0.02473 Eigenvalues --- 0.02545 0.02730 0.02788 0.02807 0.02810 Eigenvalues --- 0.02816 0.02816 0.02819 0.02837 0.02856 Eigenvalues --- 0.02863 0.02864 0.02866 0.02867 0.02885 Eigenvalues --- 0.03052 0.03090 0.03237 0.03595 0.03883 Eigenvalues --- 0.04748 0.04854 0.05710 0.05843 0.06052 Eigenvalues --- 0.06609 0.06768 0.07410 0.07482 0.07556 Eigenvalues --- 0.07590 0.08538 0.09021 0.09980 0.10708 Eigenvalues --- 0.11612 0.11782 0.12045 0.14581 0.15924 Eigenvalues --- 0.15971 0.15982 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16096 Eigenvalues --- 0.16431 0.19208 0.20411 0.21999 0.22264 Eigenvalues --- 0.22410 0.22602 0.23421 0.23654 0.23719 Eigenvalues --- 0.23778 0.24241 0.24547 0.24606 0.24798 Eigenvalues --- 0.24943 0.24948 0.24969 0.25254 0.26169 Eigenvalues --- 0.27885 0.28827 0.29731 0.30846 0.30938 Eigenvalues --- 0.31155 0.31660 0.31768 0.31841 0.32048 Eigenvalues --- 0.32092 0.32103 0.32143 0.32150 0.32161 Eigenvalues --- 0.32231 0.32844 0.33247 0.33302 0.33327 Eigenvalues --- 0.33333 0.33360 0.33378 0.33392 0.34794 Eigenvalues --- 0.35283 0.37492 0.37653 0.37842 0.39619 Eigenvalues --- 0.43934 0.45447 0.46162 0.47988 0.48754 Eigenvalues --- 0.49866 0.50047 0.50915 0.51065 0.52647 Eigenvalues --- 0.53496 0.54702 0.55742 0.56024 0.56398 Eigenvalues --- 0.56791 0.56952 0.57118 0.58008 0.64550 Eigenvalues --- 0.74003 0.99809 1.00801 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.48284095D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.83417 0.16583 Iteration 1 RMS(Cart)= 0.04094067 RMS(Int)= 0.00111008 Iteration 2 RMS(Cart)= 0.00152248 RMS(Int)= 0.00005907 Iteration 3 RMS(Cart)= 0.00000182 RMS(Int)= 0.00005907 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005907 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78669 0.00017 0.00015 0.00052 0.00060 2.78729 R2 2.88742 -0.00084 0.00029 -0.00330 -0.00309 2.88433 R3 2.92210 -0.00037 -0.00008 0.00087 0.00078 2.92288 R4 2.07337 -0.00058 -0.00047 0.00234 0.00187 2.07524 R5 2.58659 -0.00150 0.00015 -0.00372 -0.00354 2.58305 R6 2.82534 -0.00096 -0.00112 0.00614 0.00501 2.83035 R7 2.89969 -0.00055 -0.00016 -0.00065 -0.00074 2.89895 R8 2.30816 0.00112 0.00007 0.00028 0.00035 2.30852 R9 2.74823 0.00115 0.00044 -0.00190 -0.00141 2.74682 R10 2.08426 0.00022 -0.00005 0.00103 0.00099 2.08525 R11 2.06642 -0.00157 -0.00079 0.00267 0.00188 2.06830 R12 2.56554 -0.00043 0.00004 -0.00055 -0.00053 2.56501 R13 2.76269 -0.00063 -0.00053 0.00264 0.00210 2.76480 R14 2.31908 0.00014 -0.00004 0.00039 0.00035 2.31943 R15 2.06449 -0.00056 -0.00026 0.00089 0.00063 2.06512 R16 2.07151 -0.00081 -0.00052 0.00215 0.00163 2.07314 R17 2.07084 -0.00100 -0.00040 0.00082 0.00043 2.07127 R18 2.85635 0.00165 0.00077 -0.00327 -0.00249 2.85386 R19 2.88097 -0.00050 -0.00034 0.00094 0.00060 2.88158 R20 2.08338 -0.00025 -0.00005 0.00012 0.00006 2.08344 R21 2.59534 -0.00027 0.00089 -0.00685 -0.00594 2.58940 R22 2.61532 -0.00117 -0.00161 0.01050 0.00892 2.62425 R23 2.83269 0.00071 0.00033 -0.00118 -0.00084 2.83186 R24 2.72240 -0.00132 -0.00084 0.00470 0.00382 2.72623 R25 2.08093 -0.00038 -0.00033 0.00155 0.00122 2.08216 R26 2.07482 -0.00108 -0.00051 0.00150 0.00099 2.07581 R27 2.69448 -0.00139 0.00054 -0.00540 -0.00487 2.68961 R28 2.65741 -0.00073 0.00027 -0.00257 -0.00230 2.65512 R29 2.61500 -0.00174 -0.00149 0.00897 0.00752 2.62252 R30 2.64272 -0.00043 0.00040 -0.00311 -0.00270 2.64002 R31 1.91199 -0.00297 -0.00075 0.00104 0.00029 1.91228 R32 2.62779 0.00000 0.00024 -0.00144 -0.00120 2.62659 R33 2.05548 -0.00055 -0.00028 0.00104 0.00076 2.05624 R34 2.66572 -0.00077 0.00021 -0.00216 -0.00195 2.66377 R35 2.05541 -0.00079 -0.00043 0.00161 0.00119 2.05660 R36 2.62489 0.00010 0.00033 -0.00196 -0.00163 2.62326 R37 2.05505 -0.00064 -0.00038 0.00156 0.00118 2.05624 R38 2.05619 -0.00071 -0.00039 0.00146 0.00107 2.05726 R39 2.64369 0.00008 0.00074 -0.00494 -0.00421 2.63948 R40 2.66649 -0.00038 -0.00018 0.00095 0.00078 2.66726 R41 2.65369 -0.00030 0.00001 -0.00013 -0.00012 2.65357 R42 2.05281 -0.00082 -0.00039 0.00139 0.00100 2.05381 R43 2.61005 0.00000 0.00057 -0.00388 -0.00332 2.60674 R44 2.05107 -0.00061 -0.00034 0.00136 0.00102 2.05209 R45 2.62990 0.00016 0.00015 -0.00060 -0.00045 2.62945 R46 2.59500 -0.00003 0.00013 -0.00092 -0.00079 2.59421 R47 2.60608 -0.00018 0.00047 -0.00348 -0.00301 2.60307 R48 2.59777 0.00000 0.00011 -0.00081 -0.00069 2.59708 R49 2.05235 -0.00049 -0.00030 0.00129 0.00098 2.05333 R50 2.70712 -0.00008 0.00011 -0.00089 -0.00079 2.70633 R51 2.70835 -0.00002 0.00010 -0.00073 -0.00064 2.70771 R52 2.07189 -0.00112 -0.00050 0.00141 0.00091 2.07280 R53 2.07747 -0.00077 -0.00055 0.00238 0.00183 2.07931 A1 2.01266 0.00030 -0.00074 0.00677 0.00591 2.01857 A2 1.93644 0.00029 0.00055 -0.00069 -0.00014 1.93630 A3 1.85835 -0.00006 0.00012 0.00090 0.00106 1.85941 A4 1.95403 -0.00058 0.00006 -0.00955 -0.00941 1.94462 A5 1.82280 0.00005 -0.00033 0.00423 0.00392 1.82672 A6 1.86736 -0.00002 0.00036 -0.00129 -0.00097 1.86639 A7 2.12816 0.00083 -0.00044 0.00497 0.00435 2.13251 A8 1.95673 0.00047 0.00053 0.00401 0.00450 1.96124 A9 2.19015 -0.00130 -0.00049 -0.00650 -0.00689 2.18326 A10 2.01965 -0.00068 -0.00175 0.01085 0.00871 2.02836 A11 2.20105 -0.00051 -0.00071 0.00099 0.00002 2.20107 A12 2.06247 0.00120 0.00219 -0.01163 -0.00968 2.05279 A13 2.01267 -0.00006 -0.00149 0.00689 0.00528 2.01794 A14 1.87405 0.00019 0.00048 0.00271 0.00320 1.87725 A15 1.85318 -0.00097 -0.00004 -0.00798 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0.00020 0.00295 0.00315 -3.07894 D140 -0.14427 -0.00021 0.00184 -0.01876 -0.01692 -0.16119 D141 -2.22267 -0.00012 0.00183 -0.01814 -0.01631 -2.23898 D142 1.93406 0.00009 0.00203 -0.01849 -0.01647 1.91759 D143 0.14323 0.00023 -0.00171 0.01816 0.01646 0.15969 D144 2.22225 0.00012 -0.00167 0.01728 0.01561 2.23786 D145 -1.93571 -0.00008 -0.00188 0.01773 0.01586 -1.91985 Item Value Threshold Converged? Maximum Force 0.002969 0.000450 NO RMS Force 0.000489 0.000300 NO Maximum Displacement 0.280899 0.001800 NO RMS Displacement 0.040898 0.001200 NO Predicted change in Energy=-3.636149D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.088520 -0.027494 0.070760 2 7 0 0.195253 -0.019132 1.541839 3 6 0 1.398944 0.065354 2.184008 4 6 0 2.639711 0.166224 1.287537 5 7 0 2.423491 0.763030 -0.020091 6 6 0 1.244725 0.628290 -0.679435 7 8 0 1.086322 0.980248 -1.844562 8 6 0 3.558386 1.308723 -0.764942 9 1 0 4.437115 1.325438 -0.115484 10 1 0 3.770879 0.699953 -1.652512 11 1 0 3.333611 2.327691 -1.100419 12 1 0 3.066073 -0.847233 1.193966 13 1 0 3.362094 0.768274 1.847562 14 8 0 1.575278 0.019915 3.391975 15 6 0 -1.121697 -0.268140 2.210351 16 6 0 -1.725066 -1.471088 1.525109 17 6 0 -1.331099 -2.020024 0.333032 18 6 0 -0.188580 -1.455364 -0.455303 19 1 0 0.716458 -2.076769 -0.361547 20 1 0 -0.420797 -1.386883 -1.526762 21 6 0 -2.234978 -3.106719 0.044316 22 6 0 -3.175152 -3.153926 1.111826 23 7 0 -2.847519 -2.137810 1.998444 24 1 0 -3.289852 -1.954412 2.889913 25 6 0 -4.199791 -4.102179 1.163225 26 6 0 -4.284951 -5.010864 0.114916 27 6 0 -3.370375 -4.977526 -0.957199 28 6 0 -2.349332 -4.038098 -1.001417 29 1 0 -1.647318 -4.023299 -1.833357 30 1 0 -3.468951 -5.703321 -1.761870 31 1 0 -5.073265 -5.761155 0.120558 32 1 0 -4.907153 -4.125963 1.989702 33 6 0 -1.128232 -0.382821 3.730883 34 6 0 -0.831146 -1.586923 4.373376 35 6 0 -0.868378 -1.708605 5.771808 36 6 0 -1.214683 -0.582053 6.488584 37 6 0 -1.526142 0.618324 5.857548 38 6 0 -1.505155 0.748277 4.486365 39 1 0 -1.753758 1.691558 4.007759 40 8 0 -1.878811 1.557523 6.796841 41 6 0 -1.644802 0.942876 8.069017 42 8 0 -1.356099 -0.442923 7.846973 43 1 0 -2.545385 1.032553 8.688736 44 1 0 -0.782343 1.422799 8.555377 45 1 0 -0.631824 -2.645099 6.268034 46 1 0 -0.539625 -2.447804 3.777476 47 1 0 -1.738026 0.610759 1.958954 48 1 0 -0.788782 0.582585 -0.182449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.474970 0.000000 3 C 2.488302 1.366891 0.000000 4 C 2.833134 2.464631 1.534059 0.000000 5 N 2.466835 2.831334 2.528735 1.453555 0.000000 6 C 1.526321 2.540592 2.922325 2.455294 1.357343 7 O 2.383193 3.641494 4.142962 3.589665 2.272421 8 C 3.811016 4.288952 3.860759 2.522289 1.463068 9 H 4.558003 4.748473 4.013223 2.557911 2.092865 10 H 4.130207 4.848306 4.554961 3.195043 2.117600 11 H 4.177221 4.726353 4.432670 3.294810 2.107983 12 H 3.286242 3.008052 2.142970 1.103465 2.116552 13 H 3.808748 3.277554 2.112167 1.094500 2.090247 14 O 3.639116 2.308462 1.221615 2.362854 3.593589 15 C 2.469896 1.497754 2.542743 3.897235 4.313530 16 C 2.736456 2.407505 3.543197 4.667817 4.958776 17 C 2.460545 2.791869 3.902313 4.632288 4.686901 18 C 1.546719 2.489712 3.434935 3.696792 3.454505 19 H 2.186487 2.851036 3.396223 3.383696 3.330918 20 H 2.158569 3.415637 4.380669 4.438371 3.870680 21 C 3.857586 4.204972 5.276904 6.001696 6.056439 22 C 4.637882 4.622928 5.695234 6.698276 6.925936 23 N 4.097527 3.735738 4.787569 5.993635 6.346094 24 H 4.803544 4.208154 5.153888 6.498032 6.963829 25 C 6.015492 6.010909 7.053805 8.063095 8.302913 26 C 6.630473 6.857530 7.896568 8.725149 8.852078 27 C 6.125640 6.598830 7.618676 8.223025 8.209814 28 C 4.814315 5.393992 6.405843 6.914202 6.840590 29 H 4.754498 5.551609 6.491226 6.758010 6.539753 30 H 6.944720 7.526677 8.517274 9.003676 8.920110 31 H 7.715010 7.921373 8.949611 9.797228 9.939122 32 H 6.740663 6.565149 7.574415 8.710400 9.037692 33 C 3.873402 2.583756 2.996716 4.524244 5.291269 34 C 4.667988 3.395447 3.535061 4.964149 5.951261 35 C 6.020277 4.677421 4.599999 5.994194 7.105736 36 C 6.572240 5.174464 5.077358 6.516683 7.576834 37 C 6.042444 4.689871 4.728298 6.200300 7.082879 38 C 4.758065 3.485761 3.768424 5.267941 5.978514 39 H 4.674301 3.578528 3.988751 5.387840 5.876662 40 O 7.184903 5.865375 5.852220 7.259833 8.100098 41 C 8.241246 6.849475 6.683395 8.059076 9.056325 42 O 7.920164 6.506996 6.318052 7.704788 8.810808 43 H 9.073625 7.726271 7.668422 9.078187 10.030256 44 H 8.651617 7.226657 6.869863 8.130863 9.178852 45 H 6.765867 5.469614 5.305643 6.588765 7.777585 46 H 4.471264 3.381798 3.551500 4.810521 5.788871 47 H 2.703501 2.075648 3.191974 4.451179 4.610644 48 H 1.098167 2.074502 3.264015 3.753503 3.221432 6 7 8 9 10 6 C 0.000000 7 O 1.227390 0.000000 8 C 2.413157 2.717458 0.000000 9 H 3.315933 3.786381 1.092812 0.000000 10 H 2.708037 2.705974 1.097058 1.788171 0.000000 11 H 2.725553 2.723906 1.096068 1.786709 1.773567 12 H 3.000684 4.061004 2.954292 2.883560 3.315565 13 H 3.299782 4.342333 2.675031 2.306438 3.524527 14 O 4.129863 5.346273 4.782646 4.711345 5.543461 15 C 3.841146 4.782900 5.765591 6.232928 6.308424 16 C 4.252889 5.026692 6.394260 6.963088 6.709405 17 C 3.830604 4.425774 6.016076 6.683232 6.113170 18 C 2.538940 3.080199 4.666457 5.407902 4.664335 19 H 2.774430 3.417819 4.438563 5.047658 4.325074 20 H 2.748245 2.824131 4.866268 5.740009 4.684106 21 C 5.155816 5.594836 7.328991 8.011641 7.310287 22 C 6.086796 6.632630 8.293252 8.917264 8.410784 23 N 5.618613 6.321873 7.781421 8.338386 8.073758 24 H 6.322419 7.083670 8.420474 8.916045 8.805294 25 C 7.444158 7.925959 9.653238 10.280578 9.722162 26 C 7.937781 8.281519 10.110849 10.783147 10.031632 27 C 7.266462 7.492972 9.357437 10.069396 9.149576 28 C 5.898821 6.139902 7.971546 8.695301 7.767241 29 H 5.597565 5.701614 7.528037 8.281329 7.190179 30 H 7.967415 8.088723 9.977279 10.706069 9.665868 31 H 9.021197 9.340703 11.192529 11.862667 11.095431 32 H 8.220269 8.757666 10.430208 11.021114 10.576551 33 C 5.109225 6.152056 6.711047 6.977520 7.358983 34 C 5.894685 6.994984 7.352215 7.509081 7.919581 35 C 7.179472 8.310227 8.451604 8.486100 9.079889 36 C 7.674250 8.785028 8.886555 8.899161 9.632072 37 C 7.099996 8.141157 8.377735 8.469803 9.190543 38 C 5.853352 6.844720 7.316404 7.537951 8.094731 39 H 5.664912 6.543827 7.151511 7.447288 7.971422 40 O 8.155652 9.154185 9.316951 9.366164 10.200293 41 C 9.218663 10.282970 10.258940 10.204026 11.130891 42 O 8.978386 10.095379 10.069037 10.004457 10.855058 43 H 10.113901 11.141920 11.256301 11.240791 12.122179 44 H 9.487993 10.575750 10.282183 10.121070 11.200684 45 H 7.905937 9.050380 9.091387 9.066897 9.659618 46 H 5.701781 6.782518 7.179049 7.359378 7.614038 47 H 3.982237 4.751863 5.996561 6.553353 6.587767 48 H 2.093857 2.537079 4.445723 5.278856 4.792220 11 12 13 14 15 11 H 0.000000 12 H 3.926312 0.000000 13 H 3.335145 1.767677 0.000000 14 O 5.347819 2.793862 2.477491 0.000000 15 C 6.127749 4.348080 4.616292 2.958528 0.000000 16 C 6.849405 4.842919 5.567578 4.074378 1.510198 17 C 6.535819 4.631605 5.665198 4.686738 2.576290 18 C 5.208985 3.699010 4.780695 4.482097 3.063644 19 H 5.176359 3.074421 4.469209 4.384357 3.642062 20 H 5.298624 4.455541 5.508270 5.491573 3.963440 21 C 7.864631 5.876063 7.042335 5.958248 3.740138 22 C 8.792392 6.654357 7.659017 6.151336 3.708260 23 N 8.231040 6.106009 6.857652 5.114572 2.553240 24 H 8.839085 6.670822 7.262775 5.274422 2.829526 25 C 10.159698 7.961683 9.020628 7.437097 5.027026 26 C 10.647719 8.516908 9.740524 8.389883 6.073751 27 C 9.916156 7.944475 9.284775 8.267359 6.104772 28 C 8.533986 6.657922 7.989886 7.153456 5.102463 29 H 8.104439 6.439576 7.848729 7.350973 5.543381 30 H 10.545592 8.661702 10.078329 9.206617 7.129469 31 H 11.730123 9.568054 10.806076 9.398196 7.082044 32 H 10.913694 8.657690 9.610110 7.821547 5.409359 33 C 7.113115 4.923802 5.003494 2.754274 1.524865 34 C 7.914028 5.083710 5.432306 3.055480 2.549959 35 C 9.009768 6.097418 6.279453 3.823983 3.850077 36 C 9.313784 6.813823 6.656528 4.211323 4.290742 37 C 8.657508 6.707108 6.324343 4.006987 3.775108 38 C 7.557802 5.855055 5.536587 3.349219 2.521980 39 H 7.237367 6.131367 5.629463 3.775720 2.733239 40 O 9.493641 7.850283 7.251577 5.088033 4.994212 41 C 10.525250 8.524270 7.987866 5.752869 6.005345 42 O 10.474995 7.998849 7.727954 5.352962 5.644201 43 H 11.492064 9.549536 9.042666 6.786824 6.759302 44 H 10.535384 8.611256 7.911987 5.846981 6.575241 45 H 9.733829 6.530922 6.866081 4.499480 4.728076 46 H 7.848641 4.715656 5.412128 3.272776 2.746930 47 H 6.166776 5.078417 5.103768 3.657954 1.102509 48 H 4.569704 4.335759 4.624414 4.322255 2.561261 16 17 18 19 20 16 C 0.000000 17 C 1.370251 0.000000 18 C 2.506605 1.498553 0.000000 19 H 3.144418 2.162904 1.101830 0.000000 20 H 3.319959 2.165260 1.098471 1.768338 0.000000 21 C 2.264519 1.442657 2.676628 3.152221 2.952520 22 C 2.259534 2.300605 3.776322 4.298339 4.203695 23 N 1.388691 2.255438 3.681924 4.274952 4.345106 24 H 2.131864 3.221592 4.588834 5.161151 5.297224 25 C 3.630132 3.640602 5.071003 5.531430 5.374910 26 C 4.590388 4.209268 5.454079 5.818077 5.546172 27 C 4.600434 3.817088 4.772980 5.046919 4.681573 28 C 3.655486 2.624914 3.411392 3.695309 3.320267 29 H 4.218900 2.967549 3.259024 3.397446 2.923875 30 H 5.635348 4.746124 5.523864 5.712305 5.289437 31 H 5.620309 5.295754 6.536941 6.879537 6.594951 32 H 4.170118 4.468523 5.947695 6.430597 6.324197 33 C 2.531003 3.777165 4.422380 4.797950 5.399207 34 C 2.987497 4.094131 4.873022 5.005450 5.917773 35 C 4.338754 5.467301 6.269224 6.345494 7.319355 36 C 5.068230 6.322351 7.073409 7.272398 8.094676 37 C 4.814067 6.125291 6.778004 7.139322 7.731149 38 C 3.707152 4.994392 5.568616 6.034791 6.472436 39 H 4.020784 5.240047 5.680829 6.276392 6.471824 40 O 6.081717 7.408080 8.032930 8.437181 8.948614 41 C 6.975414 8.289912 8.974195 9.261113 9.950123 42 O 6.415546 7.677707 8.444876 8.622340 9.467458 43 H 7.632738 8.978335 9.765127 10.110150 10.710926 44 H 7.660808 8.930908 9.477802 9.695613 10.472562 45 H 5.006877 6.008657 6.842163 6.789124 7.898512 46 H 2.726243 3.560002 4.361718 4.341304 5.410602 47 H 2.126612 3.119332 3.535292 4.316484 4.227988 48 H 2.830187 2.708025 2.141945 3.061044 2.412756 21 22 23 24 25 21 C 0.000000 22 C 1.423282 0.000000 23 N 2.265526 1.387778 0.000000 24 H 3.246227 2.147925 1.011933 0.000000 25 C 2.470503 1.397037 2.526851 2.902127 0.000000 26 C 2.798775 2.381953 3.724020 4.246495 1.389932 27 C 2.406673 2.764867 4.131972 4.893462 2.439336 28 C 1.405027 2.435063 3.585868 4.513178 2.848505 29 H 2.170511 3.429896 4.436017 5.411791 3.937111 30 H 3.395193 3.852773 5.219100 5.977079 3.413790 31 H 3.886865 3.373884 4.648552 5.034003 2.145300 32 H 3.458888 2.171486 2.862678 2.853362 1.088114 33 C 4.715430 4.327627 3.006206 2.801736 5.464518 34 C 4.798050 4.311331 3.163786 2.894987 5.289551 35 C 6.051982 5.396813 4.282463 3.772171 6.169809 36 C 6.995965 6.274352 5.024727 4.374943 7.047099 37 C 6.940609 6.282593 4.922905 4.305404 7.174135 38 C 5.926671 5.422507 4.039948 3.610862 6.467707 39 H 6.242108 5.821125 4.460686 4.111236 6.902307 40 O 8.214536 7.496509 6.133391 5.439560 8.316057 41 C 9.007960 8.217558 6.912959 6.158213 8.925834 42 O 8.291544 7.484698 6.269152 5.531406 8.133218 43 H 9.589365 8.679446 7.409621 6.565252 9.259365 44 H 9.750120 9.059713 7.741851 7.056248 9.841151 45 H 6.443436 5.771820 4.836946 4.353603 6.396292 46 H 4.152694 3.814485 2.930431 2.931715 4.792502 47 H 4.210991 4.117743 2.964316 3.139260 5.376361 48 H 3.969114 4.618595 4.049104 4.704371 5.949187 26 27 28 29 30 26 C 0.000000 27 C 1.409607 0.000000 28 C 2.437026 1.388168 0.000000 29 H 3.424640 2.155719 1.088653 0.000000 30 H 2.160481 1.088113 2.145880 2.479098 0.000000 31 H 1.088305 2.162284 3.412853 4.309877 2.474006 32 H 2.164487 3.430900 3.936619 5.025221 4.316338 33 C 6.667748 6.936615 6.103015 6.669580 7.997312 34 C 6.464257 6.808737 6.099307 6.717559 7.844997 35 C 7.387713 7.888305 7.314119 7.987684 8.914989 36 C 8.346529 8.911053 8.326571 9.015766 9.968906 37 C 8.501565 9.008635 8.330985 8.983839 10.089263 38 C 7.746259 8.117650 7.330604 7.920039 9.193478 39 H 8.153749 8.470002 7.633840 8.172488 9.534921 40 O 9.673744 10.249720 9.609640 10.280052 11.335780 41 C 10.280327 10.931666 10.372041 11.077902 12.006073 42 O 9.446109 10.106106 9.602386 10.325343 11.156424 43 H 10.632937 11.394986 10.938419 11.708228 12.467563 44 H 11.175941 11.753772 11.117966 11.761546 12.823612 45 H 7.536779 8.071175 7.598368 8.280290 9.048832 46 H 5.831902 6.068754 5.351812 5.932167 7.061422 47 H 6.441269 6.511332 5.545211 5.988685 7.530487 48 H 6.602900 6.178971 4.945374 4.967569 7.013592 31 32 33 34 35 31 H 0.000000 32 H 2.489005 0.000000 33 C 7.584471 5.596701 0.000000 34 C 7.314797 5.361200 1.396753 0.000000 35 C 8.126553 6.038183 2.447571 1.404209 0.000000 36 C 9.069923 6.814218 2.766240 2.372966 1.379425 37 C 9.284013 6.992834 2.383973 2.747526 2.419629 38 C 8.611874 6.447102 1.411455 2.433149 2.845017 39 H 9.037278 6.918092 2.184260 3.425394 3.931523 40 O 10.408667 8.036259 3.705186 4.105889 3.569211 41 C 10.948808 8.561199 4.565493 4.551888 3.593098 42 O 10.089521 7.777043 4.122831 3.694616 2.479140 43 H 11.223116 8.778684 5.347140 5.331285 4.339904 44 H 11.881388 9.534721 5.162911 5.152663 4.190627 45 H 8.199248 6.226999 3.435325 2.179265 1.085918 46 H 6.701137 5.008758 2.147739 1.086829 2.152175 47 H 7.423262 5.699197 2.121033 3.388462 4.546822 48 H 7.661047 6.621906 4.044923 5.046197 6.380366 36 37 38 39 40 36 C 0.000000 37 C 1.391445 0.000000 38 C 2.421370 1.377487 0.000000 39 H 3.407991 2.150664 1.086575 0.000000 40 O 2.261388 1.374315 2.476449 2.795099 0.000000 41 C 2.237897 2.238305 3.590650 4.131127 1.432126 42 O 1.372799 2.261189 3.568594 4.410635 2.319007 43 H 3.036180 3.037444 4.338527 4.792964 2.073447 44 H 2.911698 2.911821 4.187398 4.657972 2.076738 45 H 2.155116 3.408553 3.930910 5.017387 4.415501 46 H 3.359589 3.834196 3.413166 4.319892 5.191592 47 H 4.713198 3.904354 2.541838 2.316457 4.931666 48 H 6.785312 6.084944 4.726359 4.440591 7.130859 41 42 43 44 45 41 C 0.000000 42 O 1.432861 0.000000 43 H 1.096879 2.073643 0.000000 44 H 1.100322 2.076523 1.810633 0.000000 45 H 4.140438 2.804854 4.800691 4.669303 0.000000 46 H 5.579915 4.609446 6.344796 6.153765 2.500062 47 H 6.119792 5.993737 6.791148 6.714576 5.512936 48 H 8.303570 8.114502 9.054615 8.778132 7.214660 46 47 48 46 H 0.000000 47 H 3.754729 0.000000 48 H 4.992628 2.342534 0.000000 Stoichiometry C22H19N3O4 Framework group C1[X(C22H19N3O4)] Deg. of freedom 138 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 1.867994 1.522273 -0.672036 2 7 0 0.466762 1.409014 -0.225655 3 6 0 -0.093168 2.298635 0.648098 4 6 0 0.814899 3.436633 1.131535 5 7 0 1.878863 3.822383 0.219395 6 6 0 2.471269 2.922782 -0.606530 7 8 0 3.473198 3.180236 -1.267091 8 6 0 2.507300 5.136885 0.352520 9 1 0 1.938829 5.733572 1.070186 10 1 0 3.544239 5.039898 0.697318 11 1 0 2.520365 5.647872 -0.617060 12 1 0 1.223308 3.142342 2.113487 13 1 0 0.153477 4.291873 1.301871 14 8 0 -1.222996 2.240991 1.109085 15 6 0 -0.185819 0.150849 -0.709831 16 6 0 0.775726 -0.972104 -0.401442 17 6 0 2.098207 -0.850801 -0.063925 18 6 0 2.763238 0.487352 0.048948 19 1 0 2.910948 0.780502 1.100744 20 1 0 3.752374 0.497912 -0.428689 21 6 0 2.627939 -2.185752 0.072278 22 6 0 1.560482 -3.082657 -0.213778 23 7 0 0.442347 -2.315819 -0.509854 24 1 0 -0.490921 -2.662122 -0.691771 25 6 0 1.717577 -4.470011 -0.166023 26 6 0 2.975049 -4.961388 0.164467 27 6 0 4.049236 -4.092192 0.443058 28 6 0 3.887583 -2.714101 0.401285 29 1 0 4.723815 -2.052449 0.620596 30 1 0 5.020442 -4.512579 0.696086 31 1 0 3.134274 -6.037127 0.207387 32 1 0 0.888802 -5.140651 -0.383657 33 6 0 -1.606275 -0.133145 -0.233526 34 6 0 -1.854810 -0.746334 0.996575 35 6 0 -3.158564 -1.041642 1.426484 36 6 0 -4.189825 -0.700002 0.576426 37 6 0 -3.952099 -0.101740 -0.657141 38 6 0 -2.677813 0.182558 -1.096279 39 1 0 -2.507761 0.647373 -2.063582 40 8 0 -5.142544 0.087412 -1.317295 41 6 0 -6.166348 -0.291016 -0.390148 42 8 0 -5.537049 -0.906583 0.740405 43 1 0 -6.842689 -1.010819 -0.867212 44 1 0 -6.713189 0.605366 -0.061253 45 1 0 -3.348186 -1.513860 2.385792 46 1 0 -1.018985 -0.980202 1.650716 47 1 0 -0.238208 0.262049 -1.805466 48 1 0 1.877709 1.265057 -1.739611 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1865428 0.1348856 0.0841640 Standard basis: 6-31G(d) (6D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 888 primitive gaussians, 473 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2711.3322598331 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 473 RedAO= T EigKep= 3.49D-04 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-13362/179473/Gau-10091.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002209 0.000861 0.001876 Ang= 0.35 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1314.93106352 A.U. after 12 cycles NFock= 12 Conv=0.96D-08 -V/T= 2.0093 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 -0.001310546 0.001247670 0.000883545 2 7 -0.000130050 0.000050795 0.000510151 3 6 0.001332175 -0.002424627 -0.000785012 4 6 0.000011956 0.000356508 -0.000303285 5 7 0.000497473 0.001582995 -0.000828102 6 6 0.000847390 -0.001422640 -0.000740384 7 8 -0.000448424 0.000418368 0.000137094 8 6 -0.000735465 0.000175943 -0.000898172 9 1 -0.000774302 0.000120554 -0.000153670 10 1 0.000142700 0.000695804 0.000977830 11 1 0.000416248 -0.001472732 0.000114549 12 1 -0.000160443 0.000449742 0.001163298 13 1 -0.001320592 -0.000890266 -0.000513897 14 8 -0.000274990 0.000942029 0.001502556 15 6 0.001417399 0.000783550 -0.000331903 16 6 -0.005621896 -0.003081965 0.002824600 17 6 -0.000651471 -0.001702775 -0.001193166 18 6 0.000702381 -0.000578699 -0.001822857 19 1 -0.000280183 0.000880530 -0.000487289 20 1 0.000493842 -0.000122558 0.001551542 21 6 0.001102130 0.001509741 0.000584989 22 6 0.002028124 0.003860453 0.003813182 23 7 0.000236390 0.000395034 -0.002591025 24 1 0.001898599 -0.001376866 -0.002357333 25 6 -0.001001927 0.000184416 0.000882881 26 6 -0.000976496 -0.001327708 -0.000541958 27 6 -0.000804250 -0.001658420 -0.001031578 28 6 0.001515901 0.000866610 -0.000912553 29 1 -0.000725330 -0.000021549 0.000812194 30 1 0.000103812 0.000695883 0.000764399 31 1 0.000844908 0.000852692 0.000116450 32 1 0.000523313 -0.000053563 -0.000647550 33 6 -0.000408228 0.002046935 -0.000944620 34 6 0.000471035 -0.002250341 -0.000054286 35 6 0.000829159 -0.002263436 -0.000651220 36 6 -0.000310336 0.000498790 0.000611363 37 6 -0.000434863 0.000022546 0.000609601 38 6 0.000274498 0.000728675 -0.002275860 39 1 0.000149437 -0.000643659 0.000471747 40 8 -0.000355712 0.000461290 0.000310842 41 6 0.000251031 0.000617075 0.001061834 42 8 -0.000323452 -0.000033997 0.000595778 43 1 0.001373880 -0.000039056 -0.000750868 44 1 -0.001080814 -0.000487603 -0.000397314 45 1 -0.000202946 0.000866880 -0.000379476 46 1 -0.000303416 0.000725064 0.000766293 47 1 0.000132238 0.000069447 0.000730528 48 1 0.001040114 -0.000253557 -0.000203870 ------------------------------------------------------------------- Cartesian Forces: Max 0.005621896 RMS 0.001195141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004326225 RMS 0.000624508 Search for a local minimum. Step number 6 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -3.37D-04 DEPred=-3.64D-04 R= 9.27D-01 TightC=F SS= 1.41D+00 RLast= 3.46D-01 DXNew= 1.4270D+00 1.0379D+00 Trust test= 9.27D-01 RLast= 3.46D-01 DXMaxT set to 1.04D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00199 0.00588 0.00629 0.00895 0.00971 Eigenvalues --- 0.01238 0.01253 0.01304 0.01412 0.01473 Eigenvalues --- 0.01751 0.01886 0.02000 0.02263 0.02546 Eigenvalues --- 0.02730 0.02753 0.02798 0.02809 0.02810 Eigenvalues --- 0.02816 0.02817 0.02819 0.02838 0.02863 Eigenvalues --- 0.02863 0.02864 0.02866 0.02867 0.02886 Eigenvalues --- 0.03051 0.03095 0.03196 0.03620 0.03874 Eigenvalues --- 0.04703 0.04875 0.05707 0.05897 0.06021 Eigenvalues --- 0.06585 0.06738 0.07483 0.07497 0.07549 Eigenvalues --- 0.07608 0.08567 0.09046 0.09981 0.10670 Eigenvalues --- 0.11777 0.11791 0.12039 0.14775 0.15902 Eigenvalues --- 0.15962 0.15985 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16016 0.16113 Eigenvalues --- 0.16560 0.19287 0.20441 0.22000 0.22406 Eigenvalues --- 0.22575 0.22649 0.23419 0.23700 0.23762 Eigenvalues --- 0.23978 0.24221 0.24529 0.24601 0.24788 Eigenvalues --- 0.24923 0.24931 0.24963 0.25276 0.26125 Eigenvalues --- 0.27883 0.28865 0.29775 0.30842 0.31018 Eigenvalues --- 0.31176 0.31668 0.31767 0.31852 0.32048 Eigenvalues --- 0.32101 0.32141 0.32147 0.32159 0.32200 Eigenvalues --- 0.32254 0.32841 0.33249 0.33304 0.33330 Eigenvalues --- 0.33356 0.33370 0.33386 0.33441 0.34686 Eigenvalues --- 0.35808 0.37526 0.37713 0.37939 0.39600 Eigenvalues --- 0.43773 0.45622 0.45929 0.47945 0.48743 Eigenvalues --- 0.49851 0.50329 0.50910 0.51124 0.52680 Eigenvalues --- 0.53389 0.55276 0.55876 0.55935 0.56677 Eigenvalues --- 0.56764 0.56951 0.57426 0.59815 0.73531 Eigenvalues --- 0.75111 0.99817 1.01228 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.64174983D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.98866 0.23188 -0.22054 Iteration 1 RMS(Cart)= 0.03871384 RMS(Int)= 0.00127530 Iteration 2 RMS(Cart)= 0.00155012 RMS(Int)= 0.00013319 Iteration 3 RMS(Cart)= 0.00000248 RMS(Int)= 0.00013318 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78729 0.00034 -0.00021 0.00076 0.00045 2.78774 R2 2.88433 -0.00024 -0.00035 -0.00197 -0.00229 2.88204 R3 2.92288 -0.00030 0.00009 -0.00032 -0.00027 2.92260 R4 2.07524 -0.00092 0.00060 -0.00092 -0.00032 2.07492 R5 2.58305 -0.00012 -0.00016 -0.00217 -0.00239 2.58066 R6 2.83035 -0.00062 0.00144 0.00079 0.00221 2.83255 R7 2.89895 -0.00070 0.00022 -0.00196 -0.00179 2.89716 R8 2.30852 0.00141 -0.00010 0.00120 0.00110 2.30962 R9 2.74682 0.00106 -0.00057 0.00084 0.00030 2.74712 R10 2.08525 -0.00057 0.00005 -0.00089 -0.00084 2.08440 R11 2.06830 -0.00162 0.00103 -0.00215 -0.00112 2.06719 R12 2.56501 -0.00053 -0.00005 -0.00080 -0.00079 2.56421 R13 2.76480 -0.00094 0.00069 -0.00064 0.00005 2.76485 R14 2.31943 0.00005 0.00005 0.00018 0.00023 2.31966 R15 2.06512 -0.00071 0.00033 -0.00105 -0.00072 2.06440 R16 2.07314 -0.00115 0.00067 -0.00157 -0.00090 2.07224 R17 2.07127 -0.00149 0.00053 -0.00309 -0.00257 2.06870 R18 2.85386 0.00117 -0.00099 0.00053 -0.00040 2.85346 R19 2.88158 -0.00103 0.00044 -0.00254 -0.00210 2.87948 R20 2.08344 -0.00019 0.00007 -0.00016 -0.00009 2.08335 R21 2.58940 0.00102 -0.00112 -0.00130 -0.00235 2.58705 R22 2.62425 -0.00415 0.00204 0.00016 0.00224 2.62649 R23 2.83186 0.00049 -0.00042 0.00102 0.00061 2.83247 R24 2.72623 -0.00264 0.00107 -0.00101 0.00001 2.72624 R25 2.08216 -0.00077 0.00043 -0.00113 -0.00070 2.08145 R26 2.07581 -0.00163 0.00066 -0.00305 -0.00239 2.07342 R27 2.68961 0.00005 -0.00066 -0.00227 -0.00293 2.68668 R28 2.65512 0.00015 -0.00033 -0.00091 -0.00125 2.65387 R29 2.62252 -0.00433 0.00189 -0.00078 0.00115 2.62367 R30 2.64002 0.00074 -0.00050 -0.00038 -0.00087 2.63914 R31 1.91228 -0.00316 0.00099 -0.00477 -0.00378 1.90850 R32 2.62659 0.00083 -0.00030 0.00051 0.00021 2.62680 R33 2.05624 -0.00083 0.00036 -0.00131 -0.00095 2.05529 R34 2.66377 0.00012 -0.00026 -0.00076 -0.00103 2.66274 R35 2.05660 -0.00120 0.00055 -0.00188 -0.00132 2.05528 R36 2.62326 0.00109 -0.00042 0.00072 0.00029 2.62354 R37 2.05624 -0.00104 0.00049 -0.00156 -0.00107 2.05517 R38 2.05726 -0.00109 0.00050 -0.00171 -0.00121 2.05605 R39 2.63948 0.00171 -0.00093 0.00012 -0.00081 2.63867 R40 2.66726 -0.00046 0.00023 -0.00024 -0.00001 2.66725 R41 2.65357 -0.00020 -0.00001 -0.00025 -0.00026 2.65331 R42 2.05381 -0.00108 0.00051 -0.00156 -0.00106 2.05275 R43 2.60674 0.00160 -0.00072 0.00046 -0.00026 2.60648 R44 2.05209 -0.00096 0.00044 -0.00146 -0.00101 2.05107 R45 2.62945 0.00069 -0.00019 0.00084 0.00066 2.63011 R46 2.59421 0.00050 -0.00016 0.00037 0.00021 2.59443 R47 2.60307 0.00125 -0.00060 0.00012 -0.00048 2.60260 R48 2.59708 0.00048 -0.00014 0.00036 0.00022 2.59730 R49 2.05333 -0.00080 0.00039 -0.00117 -0.00077 2.05256 R50 2.70633 0.00012 -0.00014 -0.00027 -0.00042 2.70591 R51 2.70771 0.00012 -0.00012 -0.00021 -0.00035 2.70737 R52 2.07280 -0.00156 0.00066 -0.00290 -0.00224 2.07056 R53 2.07931 -0.00124 0.00070 -0.00176 -0.00105 2.07826 A1 2.01857 0.00053 0.00091 0.00682 0.00737 2.02594 A2 1.93630 0.00021 -0.00073 0.00084 0.00018 1.93648 A3 1.85941 0.00005 -0.00018 0.00236 0.00225 1.86166 A4 1.94462 -0.00081 0.00002 -0.00974 -0.00951 1.93511 A5 1.82672 -0.00016 0.00040 -0.00002 0.00045 1.82718 A6 1.86639 0.00020 -0.00047 -0.00014 -0.00070 1.86570 A7 2.13251 0.00016 0.00054 0.00550 0.00524 2.13775 A8 1.96124 0.00006 -0.00076 0.00256 0.00183 1.96307 A9 2.18326 -0.00020 0.00073 -0.00600 -0.00485 2.17841 A10 2.02836 -0.00064 0.00223 0.00562 0.00690 2.03526 A11 2.20107 -0.00012 0.00094 -0.00191 -0.00064 2.20043 A12 2.05279 0.00080 -0.00280 -0.00288 -0.00535 2.04744 A13 2.01794 0.00081 0.00192 0.00803 0.00915 2.02709 A14 1.87725 -0.00090 -0.00067 -0.00242 -0.00293 1.87431 A15 1.84521 -0.00054 0.00014 -0.00791 -0.00749 1.83773 A16 1.93723 0.00065 -0.00096 0.00506 0.00429 1.94152 A17 1.90989 -0.00004 -0.00040 -0.00107 -0.00122 1.90867 A18 1.86876 -0.00010 -0.00010 -0.00307 -0.00327 1.86549 A19 2.12400 -0.00027 0.00177 0.00536 0.00631 2.13031 A20 2.08949 0.00021 -0.00163 -0.00576 -0.00721 2.08228 A21 2.05259 0.00007 -0.00077 -0.00282 -0.00341 2.04918 A22 2.05076 -0.00031 0.00114 0.00410 0.00434 2.05510 A23 2.08520 -0.00019 -0.00060 -0.00350 -0.00402 2.08118 A24 2.14687 0.00051 -0.00058 0.00049 0.00000 2.14686 A25 1.90380 -0.00053 0.00019 -0.00297 -0.00279 1.90101 A26 1.93389 0.00047 -0.00009 0.00276 0.00267 1.93656 A27 1.92143 0.00035 -0.00065 0.00030 -0.00036 1.92107 A28 1.91087 -0.00001 0.00017 0.00000 0.00017 1.91104 A29 1.90983 0.00001 0.00024 0.00011 0.00034 1.91017 A30 1.88386 -0.00029 0.00016 -0.00016 -0.00001 1.88385 A31 1.85585 0.00037 -0.00051 0.00242 0.00186 1.85770 A32 2.05031 -0.00008 0.00212 -0.00247 -0.00030 2.05001 A33 1.83095 0.00001 -0.00110 -0.00031 -0.00143 1.82952 A34 1.97233 -0.00023 -0.00077 -0.00038 -0.00113 1.97120 A35 1.88408 0.00027 -0.00042 0.00306 0.00264 1.88672 A36 1.85973 -0.00029 0.00049 -0.00189 -0.00140 1.85833 A37 2.21302 -0.00112 0.00127 -0.00083 0.00043 2.21345 A38 2.15400 0.00077 -0.00134 -0.00054 -0.00194 2.15207 A39 1.91409 0.00035 -0.00001 0.00120 0.00123 1.91531 A40 2.12459 0.00059 -0.00072 0.00063 -0.00008 2.12450 A41 1.87102 -0.00094 0.00047 -0.00080 -0.00034 1.87068 A42 2.28661 0.00034 0.00022 0.00005 0.00027 2.28688 A43 1.88128 -0.00033 -0.00030 0.00144 0.00106 1.88234 A44 1.92255 -0.00024 0.00033 -0.00389 -0.00351 1.91904 A45 1.88817 0.00009 -0.00016 -0.00050 -0.00066 1.88751 A46 1.94870 0.00055 -0.00066 0.00296 0.00227 1.95097 A47 1.95567 0.00010 0.00021 0.00070 0.00099 1.95666 A48 1.86691 -0.00018 0.00059 -0.00094 -0.00036 1.86655 A49 1.86372 -0.00051 0.00016 0.00029 0.00044 1.86416 A50 2.34518 0.00003 -0.00011 -0.00140 -0.00151 2.34366 A51 2.07429 0.00048 -0.00005 0.00112 0.00108 2.07537 A52 1.87438 0.00049 0.00005 0.00116 0.00128 1.87566 A53 2.13482 -0.00049 0.00033 -0.00068 -0.00038 2.13445 A54 2.27395 -0.00001 -0.00038 -0.00047 -0.00090 2.27306 A55 1.90138 0.00060 -0.00068 -0.00188 -0.00266 1.89872 A56 2.17314 -0.00014 -0.00013 -0.00005 -0.00046 2.17268 A57 2.20474 -0.00050 0.00063 -0.00040 -0.00006 2.20467 A58 2.04985 0.00024 -0.00021 0.00041 0.00020 2.05005 A59 2.11715 -0.00005 -0.00005 -0.00027 -0.00033 2.11682 A60 2.11618 -0.00019 0.00026 -0.00013 0.00013 2.11631 A61 2.11580 0.00004 -0.00007 -0.00005 -0.00012 2.11568 A62 2.08424 -0.00015 0.00028 0.00000 0.00028 2.08453 A63 2.08314 0.00011 -0.00021 0.00005 -0.00016 2.08297 A64 2.11467 -0.00031 0.00015 -0.00073 -0.00058 2.11409 A65 2.08048 0.00016 -0.00013 0.00026 0.00013 2.08061 A66 2.08803 0.00014 -0.00002 0.00047 0.00045 2.08848 A67 2.07689 0.00003 -0.00015 -0.00007 -0.00022 2.07667 A68 2.10282 0.00001 0.00002 0.00000 0.00001 2.10283 A69 2.10348 -0.00004 0.00013 0.00007 0.00020 2.10368 A70 2.12070 -0.00015 0.00002 -0.00030 -0.00028 2.12042 A71 2.06531 -0.00024 0.00004 -0.00052 -0.00048 2.06483 A72 2.09605 0.00039 -0.00014 0.00080 0.00066 2.09671 A73 2.12605 -0.00005 0.00002 -0.00035 -0.00032 2.12573 A74 2.08024 0.00025 -0.00026 0.00111 0.00085 2.08109 A75 2.07660 -0.00019 0.00023 -0.00076 -0.00053 2.07607 A76 2.04134 -0.00015 0.00008 -0.00003 0.00005 2.04139 A77 2.12238 0.00014 -0.00025 -0.00014 -0.00040 2.12199 A78 2.11946 0.00001 0.00017 0.00017 0.00034 2.11980 A79 2.12361 -0.00001 0.00001 0.00011 0.00011 2.12372 A80 2.24311 0.00015 -0.00003 0.00036 0.00034 2.24345 A81 1.91587 -0.00014 -0.00002 -0.00051 -0.00056 1.91531 A82 2.12870 -0.00001 -0.00009 -0.00021 -0.00030 2.12840 A83 1.91456 -0.00003 -0.00005 -0.00019 -0.00026 1.91430 A84 2.23925 0.00005 0.00009 0.00037 0.00047 2.23972 A85 2.05022 -0.00017 0.00008 -0.00033 -0.00025 2.04997 A86 2.11885 0.00022 -0.00036 0.00017 -0.00019 2.11866 A87 2.11399 -0.00005 0.00027 0.00016 0.00044 2.11442 A88 1.84616 -0.00008 -0.00007 -0.00109 -0.00122 1.84494 A89 1.88636 0.00025 -0.00015 -0.00014 -0.00036 1.88600 A90 1.90989 -0.00009 0.00001 -0.00024 -0.00022 1.90967 A91 1.91084 0.00007 -0.00007 0.00098 0.00093 1.91177 A92 1.90928 -0.00010 0.00007 -0.00016 -0.00008 1.90920 A93 1.90965 0.00006 -0.00011 0.00084 0.00074 1.91039 A94 1.93709 -0.00018 0.00025 -0.00125 -0.00100 1.93609 A95 1.84639 -0.00003 -0.00007 -0.00091 -0.00104 1.84534 D1 -0.43042 0.00024 0.00238 0.03262 0.03513 -0.39528 D2 2.82480 0.00006 -0.00144 0.01421 0.01275 2.83754 D3 1.80604 -0.00026 0.00255 0.02559 0.02828 1.83433 D4 -1.22193 -0.00044 -0.00128 0.00718 0.00589 -1.21603 D5 -2.45186 0.00011 0.00151 0.02721 0.02884 -2.42303 D6 0.80335 -0.00007 -0.00232 0.00880 0.00645 0.80980 D7 0.36180 -0.00053 -0.00715 -0.05693 -0.06412 0.29768 D8 -2.80785 0.00001 -0.01140 -0.01448 -0.02593 -2.83379 D9 -1.87053 -0.00054 -0.00695 -0.05515 -0.06207 -1.93260 D10 1.24300 0.00000 -0.01120 -0.01270 -0.02389 1.21911 D11 2.40168 -0.00029 -0.00663 -0.05036 -0.05703 2.34465 D12 -0.76798 0.00025 -0.01088 -0.00791 -0.01885 -0.78682 D13 0.86539 0.00008 0.00274 -0.00205 0.00073 0.86612 D14 -1.26464 -0.00023 0.00353 -0.00422 -0.00059 -1.26523 D15 2.98353 0.00006 0.00273 -0.00066 0.00215 2.98567 D16 3.14126 0.00030 0.00339 -0.00020 0.00297 -3.13895 D17 1.01123 -0.00002 0.00418 -0.00237 0.00165 1.01288 D18 -1.02379 0.00028 0.00338 0.00119 0.00439 -1.01940 D19 -1.15557 -0.00019 0.00361 -0.00522 -0.00165 -1.15722 D20 2.99759 -0.00051 0.00440 -0.00740 -0.00297 2.99462 D21 0.96257 -0.00022 0.00360 -0.00384 -0.00023 0.96233 D22 0.01068 0.00006 0.00797 0.02128 0.02936 0.04005 D23 -3.08242 -0.00077 -0.00795 0.00036 -0.00763 -3.09006 D24 3.02379 0.00029 0.01219 0.04281 0.05513 3.07892 D25 -0.06932 -0.00055 -0.00372 0.02189 0.01813 -0.05119 D26 0.83898 0.00018 -0.00055 -0.00635 -0.00698 0.83200 D27 3.06762 0.00013 -0.00043 -0.00663 -0.00712 3.06050 D28 -1.15463 -0.00028 0.00064 -0.01068 -0.01010 -1.16473 D29 -2.18507 -0.00004 -0.00451 -0.02631 -0.03077 -2.21585 D30 0.04357 -0.00009 -0.00439 -0.02659 -0.03091 0.01266 D31 2.10451 -0.00050 -0.00333 -0.03064 -0.03390 2.07060 D32 0.47528 -0.00030 -0.01412 -0.05431 -0.06845 0.40683 D33 -1.70020 -0.00102 -0.01368 -0.06480 -0.07837 -1.77857 D34 2.59087 -0.00024 -0.01332 -0.05648 -0.06986 2.52101 D35 -2.71051 0.00043 0.00060 -0.03524 -0.03470 -2.74521 D36 1.39719 -0.00028 0.00104 -0.04573 -0.04462 1.35257 D37 -0.59492 0.00050 0.00139 -0.03740 -0.03610 -0.63103 D38 -0.55447 0.00004 0.00979 0.03047 0.04034 -0.51413 D39 2.78958 0.00001 0.01480 0.04968 0.06457 2.85415 D40 1.58960 -0.00002 0.00956 0.03751 0.04703 1.63663 D41 -1.34953 -0.00006 0.01458 0.05672 0.07125 -1.27827 D42 -2.63486 0.00022 0.00860 0.03613 0.04483 -2.59003 D43 0.70919 0.00019 0.01362 0.05534 0.06906 0.77825 D44 0.12838 0.00011 0.00095 0.02445 0.02545 0.15383 D45 -2.98408 -0.00044 0.00535 -0.01956 -0.01421 -2.99829 D46 3.07161 0.00016 -0.00403 0.00527 0.00121 3.07282 D47 -0.04085 -0.00039 0.00037 -0.03873 -0.03845 -0.07930 D48 -0.16197 -0.00026 -0.00725 -0.05201 -0.05918 -0.22115 D49 1.94281 -0.00033 -0.00698 -0.05220 -0.05910 1.88371 D50 -2.25777 -0.00016 -0.00726 -0.05047 -0.05765 -2.31542 D51 -3.10928 -0.00025 -0.00260 -0.03454 -0.03722 3.13669 D52 -1.00449 -0.00032 -0.00233 -0.03473 -0.03714 -1.04163 D53 1.07811 -0.00015 -0.00260 -0.03300 -0.03569 1.04242 D54 -0.25838 -0.00003 0.00095 0.00358 0.00458 -0.25380 D55 2.95969 -0.00016 0.00286 0.00658 0.00947 2.96916 D56 -2.53244 -0.00005 -0.00086 0.00516 0.00433 -2.52812 D57 0.68563 -0.00018 0.00105 0.00816 0.00922 0.69485 D58 1.69863 0.00027 -0.00074 0.00573 0.00501 1.70364 D59 -1.36648 0.00014 0.00117 0.00873 0.00990 -1.35658 D60 -1.46552 -0.00030 -0.00181 -0.00565 -0.00746 -1.47298 D61 1.72705 -0.00028 0.00001 -0.00527 -0.00526 1.72179 D62 0.70587 -0.00006 -0.00141 -0.00471 -0.00612 0.69975 D63 -2.38475 -0.00003 0.00041 -0.00432 -0.00392 -2.38867 D64 2.77221 -0.00005 -0.00204 -0.00238 -0.00442 2.76779 D65 -0.31841 -0.00003 -0.00022 -0.00200 -0.00222 -0.32063 D66 0.00726 -0.00009 0.00031 0.00059 0.00095 0.00820 D67 -3.09181 -0.00011 0.00096 0.00319 0.00416 -3.08765 D68 3.08107 0.00005 -0.00142 -0.00212 -0.00351 3.07756 D69 -0.01799 0.00003 -0.00077 0.00048 -0.00030 -0.01829 D70 3.09589 0.00008 -0.00071 -0.00036 -0.00104 3.09485 D71 -0.13586 -0.00038 -0.00502 -0.02702 -0.03198 -0.16784 D72 0.01931 0.00003 0.00088 0.00226 0.00313 0.02244 D73 3.07075 -0.00043 -0.00343 -0.02440 -0.02781 3.04294 D74 -0.29501 0.00002 -0.00199 -0.00171 -0.00375 -0.29877 D75 1.81877 -0.00016 -0.00219 -0.00377 -0.00601 1.81276 D76 -2.37055 0.00007 -0.00173 -0.00243 -0.00420 -2.37475 D77 2.79273 0.00001 -0.00281 -0.00501 -0.00785 2.78488 D78 -1.37668 -0.00017 -0.00301 -0.00707 -0.01010 -1.38678 D79 0.71719 0.00005 -0.00255 -0.00573 -0.00829 0.70890 D80 0.01010 -0.00009 0.00038 -0.00296 -0.00257 0.00753 D81 -3.13478 -0.00004 0.00046 -0.00034 0.00012 -3.13466 D82 -3.08355 -0.00010 0.00113 -0.00005 0.00107 -3.08248 D83 0.05475 -0.00006 0.00121 0.00257 0.00377 0.05851 D84 0.00143 0.00008 0.00015 0.00430 0.00445 0.00588 D85 -3.13294 0.00004 0.00037 0.00327 0.00365 -3.12929 D86 -3.13748 0.00005 0.00009 0.00217 0.00225 -3.13522 D87 0.01134 0.00000 0.00031 0.00114 0.00145 0.01279 D88 3.13993 -0.00008 -0.00007 -0.00386 -0.00393 3.13599 D89 -0.00110 -0.00005 -0.00014 -0.00276 -0.00291 -0.00401 D90 -0.00527 -0.00003 0.00002 -0.00100 -0.00099 -0.00625 D91 3.13689 0.00000 -0.00006 0.00010 0.00004 3.13693 D92 -0.01240 -0.00008 -0.00062 -0.00407 -0.00468 -0.01708 D93 -3.06178 0.00036 0.00380 0.02317 0.02700 -3.03478 D94 3.12119 -0.00003 -0.00086 -0.00293 -0.00379 3.11740 D95 0.07181 0.00041 0.00356 0.02432 0.02790 0.09970 D96 -0.00958 0.00003 -0.00042 -0.00044 -0.00086 -0.01044 D97 3.13686 0.00000 -0.00016 -0.00054 -0.00070 3.13616 D98 3.14105 -0.00003 -0.00014 -0.00174 -0.00187 3.13917 D99 0.00431 -0.00006 0.00012 -0.00184 -0.00171 0.00259 D100 0.00205 -0.00003 0.00021 -0.00038 -0.00016 0.00189 D101 -3.13764 -0.00003 0.00027 -0.00042 -0.00015 -3.13779 D102 3.13879 0.00000 -0.00005 -0.00028 -0.00032 3.13847 D103 -0.00090 -0.00001 0.00001 -0.00032 -0.00030 -0.00121 D104 0.00368 0.00000 0.00010 0.00049 0.00059 0.00427 D105 -3.13921 0.00000 -0.00001 0.00003 0.00001 -3.13920 D106 -3.13981 0.00001 0.00004 0.00053 0.00058 -3.13924 D107 0.00049 0.00001 -0.00007 0.00007 0.00000 0.00049 D108 -0.00195 0.00002 -0.00021 0.00022 0.00001 -0.00194 D109 3.13908 -0.00001 -0.00014 -0.00088 -0.00102 3.13806 D110 3.14094 0.00002 -0.00010 0.00069 0.00059 3.14153 D111 -0.00122 -0.00001 -0.00003 -0.00041 -0.00044 -0.00166 D112 -3.11286 0.00002 0.00094 0.00038 0.00132 -3.11154 D113 0.05503 0.00003 0.00106 0.00030 0.00137 0.05640 D114 -0.02312 -0.00003 -0.00090 -0.00005 -0.00095 -0.02407 D115 -3.13842 -0.00002 -0.00078 -0.00012 -0.00090 -3.13932 D116 3.12330 -0.00006 -0.00039 -0.00036 -0.00074 3.12256 D117 -0.03565 -0.00005 -0.00068 -0.00048 -0.00115 -0.03681 D118 0.03194 -0.00001 0.00141 0.00005 0.00145 0.03339 D119 -3.12702 -0.00001 0.00111 -0.00007 0.00104 -3.12597 D120 0.00148 0.00003 -0.00012 -0.00019 -0.00031 0.00117 D121 -3.13605 0.00004 -0.00017 -0.00013 -0.00030 -3.13635 D122 3.11683 0.00003 -0.00025 -0.00009 -0.00034 3.11649 D123 -0.02070 0.00004 -0.00030 -0.00003 -0.00033 -0.02103 D124 0.01057 -0.00002 0.00063 0.00041 0.00104 0.01161 D125 3.11072 0.00007 -0.00122 -0.00115 -0.00237 3.10835 D126 -3.13508 -0.00002 0.00068 0.00036 0.00103 -3.13405 D127 -0.03493 0.00006 -0.00118 -0.00121 -0.00238 -0.03731 D128 -0.00079 -0.00002 -0.00009 -0.00043 -0.00053 -0.00131 D129 3.10452 0.00010 -0.00183 -0.00102 -0.00285 3.10167 D130 -3.10793 -0.00010 0.00145 0.00085 0.00230 -3.10563 D131 -0.00263 0.00002 -0.00029 0.00026 -0.00003 -0.00265 D132 3.08130 -0.00019 0.00055 -0.00795 -0.00739 3.07390 D133 -0.09777 -0.00011 -0.00113 -0.00935 -0.01047 -0.10825 D134 -0.02055 0.00004 -0.00093 0.00020 -0.00073 -0.02128 D135 3.13836 0.00003 -0.00063 0.00031 -0.00032 3.13804 D136 -3.11860 -0.00011 0.00115 0.00092 0.00208 -3.11653 D137 0.04031 -0.00011 0.00145 0.00104 0.00249 0.04280 D138 0.10188 0.00007 0.00157 0.00895 0.01051 0.11239 D139 -3.07894 0.00021 -0.00030 0.00829 0.00798 -3.07096 D140 -0.16119 -0.00017 -0.00225 -0.01470 -0.01695 -0.17814 D141 -2.23898 -0.00015 -0.00225 -0.01429 -0.01652 -2.25550 D142 1.91759 0.00009 -0.00251 -0.01321 -0.01573 1.90186 D143 0.15969 0.00019 0.00208 0.01487 0.01696 0.17664 D144 2.23786 0.00017 0.00204 0.01441 0.01644 2.25430 D145 -1.91985 -0.00008 0.00232 0.01330 0.01562 -1.90422 Item Value Threshold Converged? Maximum Force 0.004326 0.000450 NO RMS Force 0.000625 0.000300 NO Maximum Displacement 0.287657 0.001800 NO RMS Displacement 0.038749 0.001200 NO Predicted change in Energy=-2.487146D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.100115 -0.048538 0.069189 2 7 0 0.201524 -0.033049 1.540825 3 6 0 1.396278 0.080097 2.192511 4 6 0 2.643319 0.246842 1.316430 5 7 0 2.422678 0.783693 -0.016382 6 6 0 1.261321 0.585387 -0.689556 7 8 0 1.107712 0.901823 -1.865592 8 6 0 3.558612 1.310048 -0.773516 9 1 0 4.412429 1.419544 -0.100898 10 1 0 3.825873 0.637907 -1.597706 11 1 0 3.305024 2.284890 -1.202194 12 1 0 3.149794 -0.732109 1.274128 13 1 0 3.300074 0.920495 1.874551 14 8 0 1.561494 0.049298 3.403098 15 6 0 -1.117645 -0.278942 2.208731 16 6 0 -1.726315 -1.479068 1.523693 17 6 0 -1.332797 -2.032422 0.334946 18 6 0 -0.183291 -1.477304 -0.450621 19 1 0 0.719559 -2.100065 -0.349438 20 1 0 -0.408626 -1.412535 -1.522487 21 6 0 -2.246553 -3.110046 0.043294 22 6 0 -3.189041 -3.149153 1.107014 23 7 0 -2.858851 -2.133287 1.993922 24 1 0 -3.288056 -1.959940 2.891531 25 6 0 -4.219773 -4.090201 1.156441 26 6 0 -4.308599 -4.999191 0.108558 27 6 0 -3.391658 -4.972658 -0.961009 28 6 0 -2.364064 -4.040045 -1.002428 29 1 0 -1.659453 -4.030415 -1.831408 30 1 0 -3.492965 -5.697919 -1.765057 31 1 0 -5.101295 -5.743840 0.112701 32 1 0 -4.928943 -4.108328 1.980851 33 6 0 -1.125062 -0.395107 3.728032 34 6 0 -0.840511 -1.602749 4.368617 35 6 0 -0.880269 -1.725881 5.766714 36 6 0 -1.215702 -0.596959 6.484666 37 6 0 -1.515636 0.607442 5.854944 38 6 0 -1.492665 0.738613 4.484161 39 1 0 -1.732234 1.684064 4.006162 40 8 0 -1.862772 1.547658 6.795453 41 6 0 -1.622875 0.932107 8.065847 42 8 0 -1.359515 -0.458408 7.842978 43 1 0 -2.513372 1.037305 8.695526 44 1 0 -0.748051 1.399022 8.541408 45 1 0 -0.653760 -2.665109 6.261282 46 1 0 -0.556997 -2.465542 3.772641 47 1 0 -1.728836 0.604152 1.959703 48 1 0 -0.771828 0.565189 -0.192837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.475207 0.000000 3 C 2.491001 1.365626 0.000000 4 C 2.847937 2.468006 1.533112 0.000000 5 N 2.468650 2.832929 2.535301 1.453712 0.000000 6 C 1.525108 2.545629 2.929137 2.459372 1.356923 7 O 2.379457 3.646757 4.150506 3.593376 2.272150 8 C 3.810133 4.293032 3.871148 2.517150 1.463095 9 H 4.558535 4.747315 4.018832 2.552214 2.090587 10 H 4.138964 4.841122 4.536500 3.169157 2.119150 11 H 4.163261 4.746441 4.475315 3.306805 2.106722 12 H 3.349580 3.041727 2.139609 1.103019 2.119379 13 H 3.799749 3.259084 2.105185 1.093908 2.089058 14 O 3.641449 2.307457 1.222197 2.358718 3.601918 15 C 2.472583 1.498923 2.539485 3.900962 4.314419 16 C 2.738219 2.409943 3.553716 4.702704 4.970519 17 C 2.461637 2.793882 3.919329 4.686988 4.707179 18 C 1.546574 2.489941 3.450606 3.752982 3.477319 19 H 2.183511 2.848509 3.416513 3.461783 3.365651 20 H 2.157020 3.414549 4.391679 4.486352 3.886908 21 C 3.857505 4.207563 5.297770 6.066335 6.080007 22 C 4.637827 4.625390 5.712400 6.752264 6.944112 23 N 4.099543 3.739277 4.800482 6.033066 6.359611 24 H 4.806119 4.208858 5.156876 6.521660 6.971081 25 C 6.014864 6.012994 7.071411 8.120196 8.321810 26 C 6.629274 6.859677 7.917554 8.792553 8.875103 27 C 6.123785 6.600747 7.641948 8.297642 8.236164 28 C 4.811722 5.395035 6.428327 6.987732 6.866851 29 H 4.750125 5.551047 6.513504 6.835032 6.567629 30 H 6.941915 7.527872 8.541225 9.082386 8.947849 31 H 7.713172 7.922914 8.970079 9.864902 9.961703 32 H 6.740012 6.566826 7.589211 8.760600 9.053570 33 C 3.874055 2.583562 2.990117 4.519803 5.291188 34 C 4.667486 3.397970 3.545508 4.987374 5.964203 35 C 6.019670 4.679113 4.606425 6.009354 7.116995 36 C 6.571947 5.173789 5.069856 6.504976 7.576783 37 C 6.042840 4.687269 4.708582 6.166445 7.072047 38 C 4.759048 3.482667 3.745837 5.232851 5.965470 39 H 4.675379 3.572925 3.955961 5.333454 5.852762 40 O 7.186334 5.862685 5.827711 7.212259 8.083924 41 C 8.238744 6.843674 6.658624 8.014027 9.039411 42 O 7.920247 6.506528 6.309687 7.688686 8.810070 43 H 9.078715 7.726971 7.647929 9.036999 10.016300 44 H 8.636742 7.208377 6.829802 8.064070 9.147017 45 H 6.764377 5.471926 5.319184 6.618290 7.795369 46 H 4.470935 3.387238 3.576643 4.861278 5.813148 47 H 2.710186 2.075518 3.177289 4.433645 4.601328 48 H 1.097999 2.076267 3.259737 3.747327 3.206828 6 7 8 9 10 6 C 0.000000 7 O 1.227513 0.000000 8 C 2.410338 2.714072 0.000000 9 H 3.312373 3.781974 1.092432 0.000000 10 H 2.721107 2.744050 1.096582 1.787578 0.000000 11 H 2.706997 2.679767 1.094709 1.785503 1.772079 12 H 3.026248 4.086278 2.920682 2.848605 3.252915 13 H 3.292940 4.335374 2.689024 2.321375 3.523193 14 O 4.138515 5.356473 4.798132 4.720529 5.521043 15 C 3.847936 4.790253 5.769408 6.229041 6.306183 16 C 4.252812 5.018725 6.402093 6.980359 6.712042 17 C 3.825177 4.405479 6.027162 6.716669 6.121902 18 C 2.529563 3.054354 4.677118 5.443774 4.675823 19 H 2.760587 3.385369 4.457459 5.107515 4.324795 20 H 2.733897 2.788056 4.869538 5.769242 4.705418 21 C 5.147667 5.566869 7.341958 8.054813 7.322185 22 C 6.081133 6.611270 8.303716 8.950664 8.418216 23 N 5.618546 6.312002 7.790963 8.359569 8.078666 24 H 6.324532 7.081150 8.426284 8.925974 8.803979 25 C 7.437151 7.901588 9.663886 10.317611 9.729993 26 C 7.927706 8.249586 10.123121 10.830529 10.042801 27 C 7.253673 7.454672 9.370902 10.124416 9.163874 28 C 5.885230 6.100848 7.984610 8.748756 7.781576 29 H 5.580356 5.655559 7.541080 8.340531 7.206709 30 H 7.952350 8.045678 9.990971 10.766752 9.681740 31 H 9.010306 9.307537 11.204317 11.910946 11.106148 32 H 8.214706 8.737159 10.439537 11.052252 10.582042 33 C 5.115787 6.160839 6.716271 6.972623 7.344547 34 C 5.898368 6.995270 7.367374 7.530218 7.898904 35 C 7.184135 8.313182 8.467298 8.505012 9.053726 36 C 7.681344 8.796102 8.894490 8.894481 9.605577 37 C 7.109321 8.159368 8.377239 8.442364 9.169222 38 C 5.863042 6.863524 7.313352 7.507102 8.079982 39 H 5.676111 6.569223 7.139907 7.395593 7.961805 40 O 8.167697 9.179029 9.313279 9.324925 10.180052 41 C 9.224743 10.300024 10.253048 10.166524 11.097733 42 O 8.986791 10.109093 10.077667 9.997360 10.826665 43 H 10.125824 11.165474 11.251939 11.202228 12.095296 44 H 9.482103 10.582850 10.262703 10.065805 11.149068 45 H 7.908692 9.048308 9.112318 9.100989 9.630199 46 H 5.703126 6.774959 7.201449 7.402256 7.594839 47 H 3.994992 4.771529 5.993820 6.528864 6.596294 48 H 2.093044 2.538524 4.432235 5.254987 4.808097 11 12 13 14 15 11 H 0.000000 12 H 3.906219 0.000000 13 H 3.365703 1.764708 0.000000 14 O 5.408002 2.768719 2.473479 0.000000 15 C 6.145539 4.392025 4.589833 2.951616 0.000000 16 C 6.849249 4.939298 5.580823 4.083840 1.509986 17 C 6.520074 4.760935 5.705576 4.703620 2.575278 18 C 5.185297 3.826164 4.825940 4.497325 3.062881 19 H 5.161362 3.226967 4.552908 4.405694 3.638136 20 H 5.250213 4.576722 5.544128 5.502700 3.963550 21 C 7.840700 6.024126 7.096748 5.980883 3.738810 22 C 8.776910 6.786079 7.698036 6.170063 3.707098 23 N 8.229751 6.211700 6.875478 5.127271 2.552751 24 H 8.845670 6.750517 7.261860 5.274170 2.828896 25 C 10.140390 8.099454 9.064814 7.456941 5.025555 26 C 10.618059 8.671458 9.800680 8.414228 6.072370 27 C 9.878042 8.109790 9.356759 8.294528 6.103225 28 C 8.496074 6.821128 8.060176 7.179234 5.100099 29 H 8.057606 6.606969 7.927329 7.376897 5.539840 30 H 10.500224 8.833015 10.158520 9.235144 7.127303 31 H 11.698532 9.723520 10.867404 9.422309 7.080107 32 H 10.899689 8.784321 9.644536 7.838010 5.407598 33 C 7.149488 4.940609 4.974740 2.742383 1.523753 34 C 7.958211 5.124101 5.452666 3.071012 2.548406 35 C 9.064692 6.116562 6.295038 3.834078 3.848276 36 C 9.371758 6.798936 6.629333 4.198396 4.288866 37 C 8.709523 6.674167 6.255605 3.973890 3.773452 38 C 7.598910 5.832647 5.460174 3.312362 2.520643 39 H 7.270622 6.093940 5.518236 3.726231 2.731642 40 O 9.550497 7.797961 7.159860 5.047649 4.992965 41 C 10.583516 8.466135 7.909975 5.714962 6.002308 42 O 10.540339 7.972363 7.696445 5.338782 5.642291 43 H 11.548813 9.501549 8.963007 6.752073 6.764545 44 H 10.590088 8.517528 7.814300 5.792926 6.561628 45 H 9.791728 6.563172 6.908891 4.521568 4.725691 46 H 7.888650 4.794545 5.472202 3.308926 2.746154 47 H 6.177558 5.104570 5.039569 3.635591 1.102462 48 H 4.538380 4.383387 4.580471 4.317555 2.568983 16 17 18 19 20 16 C 0.000000 17 C 1.369006 0.000000 18 C 2.505761 1.498878 0.000000 19 H 3.142699 2.164514 1.101457 0.000000 20 H 3.319630 2.165273 1.097209 1.766789 0.000000 21 C 2.263254 1.442665 2.677097 3.157866 2.951472 22 C 2.258844 2.299743 3.775691 4.301046 4.202478 23 N 1.389876 2.256372 3.683032 4.277553 4.346058 24 H 2.131022 3.219382 4.587209 5.156015 5.298521 25 C 3.629080 3.639222 5.069819 5.534014 5.373210 26 C 4.589343 4.208131 5.452939 5.822119 5.543843 27 C 4.599162 3.816202 4.771961 5.052516 4.678484 28 C 3.653303 2.623477 3.409972 3.701169 3.316324 29 H 4.215512 2.965091 3.256379 3.403261 2.917755 30 H 5.633439 4.744703 5.522253 5.717857 5.285499 31 H 5.618690 5.293920 6.535092 6.882805 6.592054 32 H 4.168792 4.466615 5.946053 6.431869 6.322494 33 C 2.528949 3.773193 4.418056 4.789078 5.395960 34 C 2.982203 4.086253 4.865462 4.994114 5.909975 35 C 4.333582 5.459200 6.261216 6.332991 7.311162 36 C 5.064592 6.316117 7.066759 7.260134 8.088945 37 C 4.812238 6.121494 6.773585 7.128888 7.728665 38 C 3.706355 4.992012 5.565682 6.026251 6.471661 39 H 4.020956 5.239241 5.679470 6.269145 6.473548 40 O 6.080390 7.405133 8.029734 8.427561 8.947927 41 C 6.973108 8.284891 8.967044 9.246517 9.945245 42 O 6.411680 7.671296 8.438331 8.610068 9.461843 43 H 7.641124 8.984224 9.767525 10.104767 10.716318 44 H 7.647792 8.914189 9.457737 9.666676 10.454762 45 H 5.000182 5.998571 6.832413 6.775463 7.887718 46 H 2.719963 3.550663 4.353414 4.330670 5.400853 47 H 2.128360 3.122211 3.539891 4.317355 4.235048 48 H 2.834874 2.709395 2.141169 3.058159 2.410659 21 22 23 24 25 21 C 0.000000 22 C 1.421730 0.000000 23 N 2.265815 1.388386 0.000000 24 H 3.243444 2.146749 1.009935 0.000000 25 C 2.468481 1.396575 2.526459 2.901146 0.000000 26 C 2.797350 2.381799 3.724215 4.245409 1.390041 27 C 2.406079 2.764588 4.132497 4.891755 2.438873 28 C 1.404366 2.433932 3.585897 4.510379 2.847260 29 H 2.169394 3.427913 4.435177 5.407899 3.935232 30 H 3.394225 3.851931 5.219064 5.974805 3.412940 31 H 3.884745 3.373096 4.647972 5.032657 2.144993 32 H 3.456286 2.170453 2.861160 2.852616 1.087613 33 C 4.712316 4.326027 3.005732 2.797673 5.462969 34 C 4.791379 4.306392 3.161383 2.880945 5.284402 35 C 6.044848 5.391562 4.279571 3.757512 6.164164 36 C 6.990675 6.271117 5.022651 4.366118 7.043945 37 C 6.937523 6.281332 4.921718 4.302875 7.173293 38 C 5.924679 5.421949 4.039252 3.611382 6.467478 39 H 6.241181 5.821283 4.459881 4.116035 6.902963 40 O 8.211768 7.495156 6.131576 5.438316 8.315008 41 C 9.004961 8.217963 6.913216 6.157135 8.927897 42 O 8.285716 7.480674 6.266154 5.521838 8.129008 43 H 9.598585 8.693013 7.421826 6.577991 9.275825 44 H 9.736280 9.050665 7.733192 7.046656 9.834742 45 H 6.434154 5.764411 4.832766 4.334974 6.388015 46 H 4.144637 3.807958 2.927929 2.913876 4.785388 47 H 4.211403 4.116622 2.961702 3.142298 5.374658 48 H 3.967105 4.618319 4.052080 4.713916 5.948238 26 27 28 29 30 26 C 0.000000 27 C 1.409063 0.000000 28 C 2.436282 1.388320 0.000000 29 H 3.423444 2.155446 1.088015 0.000000 30 H 2.159609 1.087548 2.145825 2.479261 0.000000 31 H 1.087605 2.161119 3.411578 4.308324 2.472814 32 H 2.164243 3.429993 3.934873 5.022843 4.315167 33 C 6.665815 6.933868 6.099012 6.663963 7.993797 34 C 6.458449 6.802173 6.091778 6.708542 7.837594 35 C 7.381243 7.881047 7.306045 7.978061 8.906786 36 C 8.342687 8.906156 8.320467 9.007920 9.963115 37 C 8.500349 9.006342 8.327216 8.978329 10.086219 38 C 7.745824 8.116321 7.327863 7.915671 9.191456 39 H 8.154439 8.469854 7.632209 8.169320 9.534192 40 O 9.672532 10.247669 9.606283 10.275162 11.333060 41 C 10.281628 10.930644 10.368475 11.071748 12.004214 42 O 9.441243 10.100408 9.595752 10.317119 11.149817 43 H 10.648857 11.407880 10.947699 11.714406 12.479850 44 H 11.168151 11.742355 11.103142 11.743285 12.811103 45 H 7.527404 8.061164 7.587956 8.268441 9.037762 46 H 5.824037 6.060394 5.342831 5.921959 7.052252 47 H 6.440448 6.511248 5.544935 5.988033 7.530079 48 H 6.600146 6.174249 4.939518 4.959069 7.007353 31 32 33 34 35 31 H 0.000000 32 H 2.488894 0.000000 33 C 7.582215 5.595547 0.000000 34 C 7.308607 5.356737 1.396322 0.000000 35 C 8.119662 6.033289 2.446857 1.404072 0.000000 36 C 9.065879 6.811918 2.765501 2.372772 1.379288 37 C 9.282730 6.992692 2.383570 2.747709 2.419891 38 C 8.611275 6.447278 1.411448 2.433234 2.844943 39 H 9.037885 6.919005 2.183797 3.424863 3.931045 40 O 10.407360 8.035668 3.705081 4.106046 3.569268 41 C 10.950808 8.565234 4.563547 4.550506 3.591988 42 O 10.084339 7.773497 4.122106 3.694600 2.479322 43 H 11.240381 8.797692 5.353056 5.337649 4.345131 44 H 11.874945 9.531614 5.150692 5.141145 4.181080 45 H 8.189273 6.219498 3.434005 2.178456 1.085382 46 H 6.692760 5.002316 2.147414 1.086269 2.151263 47 H 7.421718 5.696367 2.118973 3.385616 4.543396 48 H 7.657773 6.621804 4.052179 5.050894 6.385688 36 37 38 39 40 36 C 0.000000 37 C 1.391795 0.000000 38 C 2.421256 1.377236 0.000000 39 H 3.407764 2.150354 1.086165 0.000000 40 O 2.261563 1.374433 2.476611 2.795674 0.000000 41 C 2.236954 2.237186 3.589271 4.130187 1.431906 42 O 1.372913 2.261126 3.568226 4.410245 2.318378 43 H 3.040175 3.041245 4.343576 4.797772 2.072201 44 H 2.903932 2.903942 4.177541 4.649551 2.076790 45 H 2.154745 3.408451 3.930298 5.016372 4.415253 46 H 3.358657 3.833824 3.412967 4.319137 5.191167 47 H 4.709699 3.901072 2.539044 2.313918 4.928754 48 H 6.792397 6.093495 4.735398 4.450377 7.140840 41 42 43 44 45 41 C 0.000000 42 O 1.432676 0.000000 43 H 1.095695 2.072530 0.000000 44 H 1.099766 2.076473 1.808577 0.000000 45 H 4.139517 2.805242 4.805369 4.661012 0.000000 46 H 5.577789 4.608716 6.350759 6.141050 2.498505 47 H 6.115862 5.989854 6.795177 6.701686 5.508851 48 H 8.310522 8.122035 9.069668 8.773989 7.218339 46 47 48 46 H 0.000000 47 H 3.752728 0.000000 48 H 4.995648 2.356016 0.000000 Stoichiometry C22H19N3O4 Framework group C1[X(C22H19N3O4)] Deg. of freedom 138 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 1.867240 1.529192 -0.652508 2 7 0 0.462853 1.410055 -0.216917 3 6 0 -0.121259 2.308581 0.629487 4 6 0 0.741816 3.495462 1.073166 5 7 0 1.846649 3.847234 0.196309 6 6 0 2.477920 2.924409 -0.572540 7 8 0 3.500747 3.168498 -1.205812 8 6 0 2.485409 5.155790 0.338839 9 1 0 1.862032 5.786662 0.976654 10 1 0 3.483227 5.058834 0.783192 11 1 0 2.597768 5.627847 -0.642448 12 1 0 1.095681 3.281704 2.095780 13 1 0 0.052839 4.342022 1.145834 14 8 0 -1.259050 2.246429 1.071450 15 6 0 -0.182737 0.147631 -0.702990 16 6 0 0.782692 -0.971898 -0.395320 17 6 0 2.101952 -0.846462 -0.051815 18 6 0 2.760362 0.494447 0.071042 19 1 0 2.897714 0.787423 1.123899 20 1 0 3.752212 0.511977 -0.397779 21 6 0 2.637920 -2.179845 0.075117 22 6 0 1.576806 -3.079191 -0.219042 23 7 0 0.455231 -2.317130 -0.517283 24 1 0 -0.478059 -2.665736 -0.682848 25 6 0 1.740427 -4.465514 -0.177118 26 6 0 2.999258 -4.952609 0.154992 27 6 0 4.068073 -4.079937 0.440537 28 6 0 3.899055 -2.702406 0.404832 29 1 0 4.730253 -2.037516 0.630236 30 1 0 5.040046 -4.496507 0.694500 31 1 0 3.163505 -6.027046 0.193646 32 1 0 0.915781 -5.138562 -0.400430 33 6 0 -1.601055 -0.143954 -0.228462 34 6 0 -1.846656 -0.766919 0.996818 35 6 0 -3.149093 -1.070700 1.424363 36 6 0 -4.181648 -0.726863 0.576988 37 6 0 -3.946404 -0.119283 -0.652889 38 6 0 -2.673389 0.172742 -1.089849 39 1 0 -2.504571 0.644223 -2.053676 40 8 0 -5.137678 0.066762 -1.312677 41 6 0 -6.158959 -0.310419 -0.382583 42 8 0 -5.527995 -0.942206 0.737814 43 1 0 -6.844060 -1.018884 -0.861397 44 1 0 -6.696242 0.586876 -0.042473 45 1 0 -3.336319 -1.550688 2.379670 46 1 0 -1.010732 -1.002154 1.649409 47 1 0 -0.236782 0.262042 -1.798167 48 1 0 1.888008 1.276989 -1.720949 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1863592 0.1351472 0.0840060 Standard basis: 6-31G(d) (6D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 888 primitive gaussians, 473 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2711.2271629915 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 473 RedAO= T EigKep= 3.48D-04 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-13362/179473/Gau-10091.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000527 0.000891 -0.002433 Ang= 0.30 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1314.93131043 A.U. after 12 cycles NFock= 12 Conv=0.86D-08 -V/T= 2.0093 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 -0.001152697 -0.000524229 0.000588535 2 7 -0.000557646 -0.000887060 0.000223852 3 6 0.001061595 0.001675121 -0.000239315 4 6 -0.000054703 -0.000944732 -0.000349511 5 7 0.001137069 -0.000347364 -0.001251549 6 6 -0.000911553 0.003326112 0.000904578 7 8 0.000442786 -0.001457929 -0.000401177 8 6 -0.000620559 0.000306737 -0.000029518 9 1 -0.000332589 0.000125100 -0.000136014 10 1 0.000275149 0.000395686 0.000586816 11 1 0.000090105 -0.000962596 0.000090144 12 1 -0.000089928 0.000385183 0.000429738 13 1 -0.000529609 -0.000532429 -0.000406040 14 8 -0.000117505 -0.000506256 0.000927087 15 6 0.001730687 0.000669086 -0.001057512 16 6 -0.006200166 -0.002385600 0.003838549 17 6 -0.000293050 -0.001721405 -0.002027761 18 6 0.000214398 -0.000671892 -0.000798180 19 1 -0.000291065 0.000505991 -0.000323409 20 1 0.000249601 -0.000044208 0.000926641 21 6 0.002011857 0.001540376 0.000171208 22 6 0.001399149 0.004013598 0.004744755 23 7 0.001835119 -0.000013662 -0.004865229 24 1 0.000989797 -0.000928470 -0.000894623 25 6 -0.001117653 -0.000027818 0.000699626 26 6 -0.000878438 -0.001051624 -0.000306188 27 6 -0.000534002 -0.001345250 -0.000983703 28 6 0.001156415 0.000445830 -0.000934823 29 1 -0.000461756 -0.000009845 0.000478247 30 1 0.000086523 0.000462659 0.000459578 31 1 0.000481036 0.000536960 0.000157727 32 1 0.000276186 -0.000093474 -0.000407437 33 6 -0.000496660 0.002177868 -0.000665439 34 6 0.000481780 -0.002096912 0.000187025 35 6 0.000807313 -0.001979487 -0.000526215 36 6 -0.000412355 0.000617150 0.000622502 37 6 -0.000441550 -0.000091167 0.000638924 38 6 0.000252344 0.000478933 -0.002038886 39 1 0.000081566 -0.000408709 0.000368931 40 8 -0.000214208 0.000449128 0.000221445 41 6 0.000170155 0.000429840 0.000812018 42 8 -0.000209068 -0.000070275 0.000637579 43 1 0.000799046 -0.000054037 -0.000457534 44 1 -0.000597743 -0.000308430 -0.000338224 45 1 -0.000131676 0.000558507 -0.000160523 46 1 -0.000190846 0.000443051 0.000460599 47 1 -0.000078066 -0.000087709 0.000436496 48 1 0.000885417 0.000009652 -0.000013792 ------------------------------------------------------------------- Cartesian Forces: Max 0.006200166 RMS 0.001228607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004618484 RMS 0.000555815 Search for a local minimum. Step number 7 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -2.47D-04 DEPred=-2.49D-04 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 2.95D-01 DXNew= 1.7455D+00 8.8648D-01 Trust test= 9.93D-01 RLast= 2.95D-01 DXMaxT set to 1.04D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00139 0.00584 0.00627 0.00897 0.00946 Eigenvalues --- 0.01241 0.01306 0.01395 0.01471 0.01725 Eigenvalues --- 0.01788 0.01947 0.02052 0.02363 0.02547 Eigenvalues --- 0.02719 0.02788 0.02808 0.02810 0.02816 Eigenvalues --- 0.02816 0.02819 0.02837 0.02856 0.02863 Eigenvalues --- 0.02864 0.02866 0.02866 0.02885 0.03052 Eigenvalues --- 0.03082 0.03140 0.03434 0.03796 0.03877 Eigenvalues --- 0.04705 0.04926 0.05728 0.05898 0.06009 Eigenvalues --- 0.06569 0.06694 0.07421 0.07476 0.07533 Eigenvalues --- 0.07623 0.08564 0.09066 0.09980 0.10763 Eigenvalues --- 0.11776 0.11792 0.12037 0.14814 0.15820 Eigenvalues --- 0.15957 0.15985 0.15994 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16151 Eigenvalues --- 0.16550 0.19263 0.20587 0.21999 0.22405 Eigenvalues --- 0.22513 0.22608 0.23422 0.23711 0.23732 Eigenvalues --- 0.23810 0.24227 0.24504 0.24588 0.24830 Eigenvalues --- 0.24912 0.24954 0.24967 0.25306 0.26173 Eigenvalues --- 0.27883 0.28875 0.29900 0.30829 0.31105 Eigenvalues --- 0.31236 0.31667 0.31771 0.31830 0.32047 Eigenvalues --- 0.32097 0.32116 0.32146 0.32154 0.32165 Eigenvalues --- 0.32227 0.32781 0.33247 0.33302 0.33330 Eigenvalues --- 0.33356 0.33372 0.33386 0.33428 0.34216 Eigenvalues --- 0.35250 0.37588 0.37636 0.37812 0.39581 Eigenvalues --- 0.42543 0.45091 0.45815 0.48263 0.48735 Eigenvalues --- 0.49825 0.50256 0.50869 0.51035 0.52710 Eigenvalues --- 0.53015 0.54608 0.55833 0.56070 0.56596 Eigenvalues --- 0.56777 0.56949 0.57114 0.59685 0.62671 Eigenvalues --- 0.73920 0.99801 1.00469 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.57986991D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.05080 -0.05994 0.13887 -0.12972 Iteration 1 RMS(Cart)= 0.04772825 RMS(Int)= 0.00201427 Iteration 2 RMS(Cart)= 0.00233284 RMS(Int)= 0.00013406 Iteration 3 RMS(Cart)= 0.00000650 RMS(Int)= 0.00013400 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78774 -0.00001 -0.00010 -0.00028 -0.00042 2.78732 R2 2.88204 0.00033 -0.00032 -0.00041 -0.00065 2.88138 R3 2.92260 0.00012 0.00004 0.00002 0.00001 2.92261 R4 2.07492 -0.00069 0.00033 -0.00233 -0.00200 2.07292 R5 2.58066 0.00057 -0.00021 -0.00076 -0.00100 2.57966 R6 2.83255 -0.00054 0.00095 -0.00033 0.00060 2.83315 R7 2.89716 -0.00023 0.00004 -0.00262 -0.00264 2.89452 R8 2.30962 0.00092 0.00000 0.00187 0.00186 2.31148 R9 2.74712 0.00028 -0.00032 0.00065 0.00030 2.74742 R10 2.08440 -0.00040 -0.00001 -0.00224 -0.00225 2.08215 R11 2.06719 -0.00085 0.00054 -0.00322 -0.00267 2.06451 R12 2.56421 -0.00016 -0.00007 -0.00057 -0.00061 2.56360 R13 2.76485 -0.00077 0.00040 -0.00215 -0.00175 2.76310 R14 2.31966 -0.00005 0.00004 0.00001 0.00005 2.31972 R15 2.06440 -0.00033 0.00016 -0.00143 -0.00127 2.06313 R16 2.07224 -0.00062 0.00034 -0.00263 -0.00228 2.06996 R17 2.06870 -0.00091 0.00018 -0.00520 -0.00502 2.06368 R18 2.85346 0.00094 -0.00060 0.00222 0.00168 2.85514 R19 2.87948 -0.00024 0.00015 -0.00319 -0.00304 2.87644 R20 2.08335 -0.00013 0.00004 -0.00021 -0.00017 2.08318 R21 2.58705 0.00151 -0.00076 0.00145 0.00073 2.58778 R22 2.62649 -0.00462 0.00129 -0.00610 -0.00475 2.62174 R23 2.83247 -0.00014 -0.00022 0.00056 0.00035 2.83282 R24 2.72624 -0.00241 0.00062 -0.00446 -0.00392 2.72232 R25 2.08145 -0.00056 0.00021 -0.00246 -0.00224 2.07921 R26 2.07342 -0.00096 0.00027 -0.00516 -0.00490 2.06853 R27 2.68668 0.00091 -0.00052 -0.00084 -0.00138 2.68530 R28 2.65387 0.00061 -0.00025 -0.00016 -0.00042 2.65345 R29 2.62367 -0.00442 0.00115 -0.00676 -0.00554 2.61813 R30 2.63914 0.00113 -0.00033 0.00116 0.00084 2.63998 R31 1.90850 -0.00138 0.00039 -0.00608 -0.00569 1.90281 R32 2.62680 0.00088 -0.00016 0.00162 0.00146 2.62825 R33 2.05529 -0.00049 0.00016 -0.00224 -0.00208 2.05321 R34 2.66274 0.00060 -0.00020 -0.00008 -0.00029 2.66246 R35 2.05528 -0.00072 0.00026 -0.00331 -0.00306 2.05222 R36 2.62354 0.00112 -0.00023 0.00232 0.00208 2.62563 R37 2.05517 -0.00066 0.00023 -0.00292 -0.00269 2.05248 R38 2.05605 -0.00066 0.00023 -0.00305 -0.00282 2.05323 R39 2.63867 0.00203 -0.00058 0.00309 0.00252 2.64118 R40 2.66725 -0.00035 0.00013 -0.00114 -0.00100 2.66624 R41 2.65331 0.00013 -0.00002 -0.00027 -0.00028 2.65303 R42 2.05275 -0.00065 0.00024 -0.00274 -0.00250 2.05026 R43 2.60648 0.00157 -0.00043 0.00274 0.00230 2.60878 R44 2.05107 -0.00058 0.00021 -0.00260 -0.00239 2.04868 R45 2.63011 0.00063 -0.00008 0.00161 0.00154 2.63165 R46 2.59443 0.00055 -0.00008 0.00134 0.00126 2.59569 R47 2.60260 0.00136 -0.00037 0.00207 0.00170 2.60430 R48 2.59730 0.00045 -0.00007 0.00111 0.00105 2.59835 R49 2.05256 -0.00054 0.00019 -0.00228 -0.00209 2.05047 R50 2.70591 0.00019 -0.00010 0.00006 -0.00005 2.70586 R51 2.70737 0.00013 -0.00009 -0.00007 -0.00017 2.70719 R52 2.07056 -0.00092 0.00027 -0.00481 -0.00454 2.06602 R53 2.07826 -0.00075 0.00036 -0.00330 -0.00294 2.07532 A1 2.02594 0.00013 0.00090 0.00685 0.00740 2.03334 A2 1.93648 0.00021 -0.00042 0.00153 0.00119 1.93767 A3 1.86166 0.00006 0.00001 0.00341 0.00348 1.86514 A4 1.93511 -0.00038 -0.00045 -0.01067 -0.01091 1.92420 A5 1.82718 -0.00018 0.00025 -0.00274 -0.00245 1.82473 A6 1.86570 0.00017 -0.00031 0.00177 0.00137 1.86706 A7 2.13775 -0.00006 0.00057 0.00467 0.00442 2.14216 A8 1.96307 -0.00007 -0.00036 0.00145 0.00106 1.96413 A9 2.17841 0.00014 0.00020 -0.00352 -0.00310 2.17531 A10 2.03526 -0.00033 0.00164 0.00424 0.00500 2.04026 A11 2.20043 -0.00018 0.00052 -0.00192 -0.00108 2.19936 A12 2.04744 0.00051 -0.00189 -0.00230 -0.00387 2.04357 A13 2.02709 0.00049 0.00158 0.01075 0.01150 2.03859 A14 1.87431 -0.00031 -0.00055 -0.00501 -0.00540 1.86891 A15 1.83773 -0.00022 -0.00028 -0.00652 -0.00653 1.83120 A16 1.94152 0.00023 -0.00035 0.00586 0.00568 1.94720 A17 1.90867 -0.00019 -0.00029 -0.00218 -0.00219 1.90647 A18 1.86549 -0.00006 -0.00022 -0.00473 -0.00506 1.86043 A19 2.13031 -0.00029 0.00134 0.00419 0.00471 2.13502 A20 2.08228 -0.00017 -0.00130 -0.00683 -0.00788 2.07439 A21 2.04918 0.00048 -0.00061 0.00028 -0.00008 2.04910 A22 2.05510 0.00003 0.00088 0.00435 0.00438 2.05947 A23 2.08118 -0.00008 -0.00055 -0.00406 -0.00454 2.07664 A24 2.14686 0.00006 -0.00034 0.00008 -0.00020 2.14666 A25 1.90101 -0.00014 -0.00003 -0.00280 -0.00283 1.89818 A26 1.93656 0.00045 0.00008 0.00541 0.00550 1.94205 A27 1.92107 -0.00006 -0.00040 -0.00105 -0.00145 1.91962 A28 1.91104 -0.00018 0.00010 -0.00135 -0.00124 1.90979 A29 1.91017 0.00007 0.00015 0.00028 0.00043 1.91060 A30 1.88385 -0.00014 0.00009 -0.00051 -0.00042 1.88343 A31 1.85770 0.00053 -0.00021 0.00424 0.00401 1.86171 A32 2.05001 -0.00013 0.00124 -0.00144 -0.00019 2.04982 A33 1.82952 0.00002 -0.00070 0.00297 0.00225 1.83177 A34 1.97120 -0.00033 -0.00052 -0.00425 -0.00477 1.96643 A35 1.88672 0.00002 -0.00011 0.00287 0.00273 1.88946 A36 1.85833 -0.00009 0.00021 -0.00355 -0.00333 1.85500 A37 2.21345 -0.00106 0.00076 -0.00335 -0.00261 2.21084 A38 2.15207 0.00087 -0.00087 0.00195 0.00098 2.15305 A39 1.91531 0.00019 0.00006 0.00148 0.00163 1.91694 A40 2.12450 0.00034 -0.00042 0.00130 0.00089 2.12539 A41 1.87068 -0.00083 0.00025 -0.00216 -0.00193 1.86875 A42 2.28688 0.00050 0.00014 0.00075 0.00089 2.28777 A43 1.88234 -0.00009 -0.00013 0.00119 0.00098 1.88332 A44 1.91904 -0.00015 0.00002 -0.00452 -0.00446 1.91458 A45 1.88751 0.00004 -0.00013 -0.00114 -0.00127 1.88624 A46 1.95097 0.00029 -0.00027 0.00518 0.00491 1.95588 A47 1.95666 -0.00002 0.00017 0.00065 0.00088 1.95754 A48 1.86655 -0.00009 0.00033 -0.00170 -0.00140 1.86515 A49 1.86416 -0.00073 0.00012 -0.00051 -0.00041 1.86374 A50 2.34366 0.00039 -0.00014 -0.00128 -0.00142 2.34224 A51 2.07537 0.00034 0.00002 0.00179 0.00183 2.07720 A52 1.87566 0.00028 0.00009 0.00149 0.00169 1.87735 A53 2.13445 -0.00047 0.00017 -0.00183 -0.00170 2.13275 A54 2.27306 0.00019 -0.00027 0.00036 0.00002 2.27308 A55 1.89872 0.00110 -0.00053 -0.00039 -0.00110 1.89762 A56 2.17268 -0.00039 -0.00010 -0.00088 -0.00146 2.17122 A57 2.20467 -0.00075 0.00036 -0.00344 -0.00356 2.20111 A58 2.05005 0.00017 -0.00011 0.00096 0.00086 2.05091 A59 2.11682 0.00003 -0.00005 0.00017 0.00011 2.11693 A60 2.11631 -0.00021 0.00016 -0.00112 -0.00097 2.11533 A61 2.11568 0.00012 -0.00005 0.00026 0.00021 2.11590 A62 2.08453 -0.00023 0.00018 -0.00120 -0.00103 2.08350 A63 2.08297 0.00012 -0.00013 0.00094 0.00081 2.08379 A64 2.11409 -0.00016 0.00006 -0.00128 -0.00123 2.11286 A65 2.08061 0.00013 -0.00007 0.00085 0.00078 2.08139 A66 2.08848 0.00004 0.00001 0.00043 0.00045 2.08893 A67 2.07667 0.00000 -0.00010 0.00010 0.00001 2.07667 A68 2.10283 0.00003 0.00001 0.00009 0.00010 2.10293 A69 2.10368 -0.00003 0.00009 -0.00019 -0.00010 2.10358 A70 2.12042 -0.00021 0.00000 -0.00161 -0.00162 2.11880 A71 2.06483 0.00003 0.00000 0.00022 0.00022 2.06504 A72 2.09671 0.00017 -0.00005 0.00124 0.00119 2.09790 A73 2.12573 0.00002 0.00000 -0.00021 -0.00020 2.12553 A74 2.08109 0.00012 -0.00011 0.00153 0.00142 2.08251 A75 2.07607 -0.00014 0.00011 -0.00134 -0.00123 2.07484 A76 2.04139 -0.00017 0.00005 -0.00049 -0.00045 2.04094 A77 2.12199 0.00020 -0.00017 0.00081 0.00064 2.12263 A78 2.11980 -0.00003 0.00012 -0.00031 -0.00019 2.11961 A79 2.12372 -0.00004 0.00001 0.00000 0.00001 2.12373 A80 2.24345 0.00011 0.00000 0.00068 0.00071 2.24416 A81 1.91531 -0.00006 -0.00004 -0.00064 -0.00072 1.91459 A82 2.12840 0.00013 -0.00007 0.00029 0.00022 2.12863 A83 1.91430 -0.00010 -0.00004 -0.00050 -0.00058 1.91372 A84 2.23972 -0.00002 0.00008 0.00034 0.00045 2.24017 A85 2.04997 -0.00010 0.00003 -0.00084 -0.00082 2.04915 A86 2.11866 0.00020 -0.00022 0.00130 0.00109 2.11975 A87 2.11442 -0.00010 0.00018 -0.00047 -0.00028 2.11414 A88 1.84494 -0.00001 -0.00010 -0.00166 -0.00188 1.84306 A89 1.88600 0.00021 -0.00011 -0.00021 -0.00043 1.88558 A90 1.90967 -0.00005 -0.00001 0.00010 0.00012 1.90980 A91 1.91177 -0.00002 0.00000 0.00074 0.00077 1.91254 A92 1.90920 -0.00008 0.00004 -0.00007 -0.00001 1.90919 A93 1.91039 -0.00001 -0.00003 0.00073 0.00073 1.91113 A94 1.93609 -0.00004 0.00009 -0.00126 -0.00117 1.93492 A95 1.84534 -0.00006 -0.00009 -0.00168 -0.00189 1.84345 D1 -0.39528 0.00008 0.00309 0.04366 0.04683 -0.34846 D2 2.83754 -0.00002 -0.00025 0.01384 0.01351 2.85106 D3 1.83433 -0.00015 0.00286 0.03593 0.03892 1.87325 D4 -1.21603 -0.00025 -0.00049 0.00612 0.00561 -1.21042 D5 -2.42303 0.00020 0.00228 0.04080 0.04318 -2.37985 D6 0.80980 0.00010 -0.00107 0.01099 0.00987 0.81967 D7 0.29768 0.00026 -0.00736 -0.04481 -0.05222 0.24546 D8 -2.83379 -0.00063 -0.00790 -0.08414 -0.09203 -2.92582 D9 -1.93260 0.00020 -0.00715 -0.04311 -0.05026 -1.98286 D10 1.21911 -0.00069 -0.00769 -0.08244 -0.09007 1.12905 D11 2.34465 0.00028 -0.00672 -0.03872 -0.04551 2.29914 D12 -0.78682 -0.00061 -0.00726 -0.07804 -0.08532 -0.87215 D13 0.86612 0.00016 0.00164 -0.00160 0.00010 0.86621 D14 -1.26523 -0.00005 0.00203 -0.00594 -0.00381 -1.26904 D15 2.98567 0.00012 0.00170 -0.00079 0.00099 2.98666 D16 -3.13895 0.00020 0.00213 0.00009 0.00206 -3.13690 D17 1.01288 -0.00001 0.00253 -0.00426 -0.00185 1.01103 D18 -1.01940 0.00015 0.00220 0.00090 0.00295 -1.01645 D19 -1.15722 -0.00011 0.00203 -0.00748 -0.00547 -1.16269 D20 2.99462 -0.00032 0.00243 -0.01183 -0.00938 2.98524 D21 0.96233 -0.00016 0.00209 -0.00667 -0.00458 0.95776 D22 0.04005 -0.00032 0.00617 0.00348 0.00965 0.04970 D23 -3.09006 0.00010 -0.00521 0.00080 -0.00452 -3.09458 D24 3.07892 -0.00022 0.00991 0.03738 0.04734 3.12626 D25 -0.05119 0.00020 -0.00146 0.03470 0.03317 -0.01801 D26 0.83200 0.00012 -0.00064 -0.00668 -0.00738 0.82463 D27 3.06050 0.00003 -0.00059 -0.00986 -0.01050 3.05001 D28 -1.16473 -0.00014 -0.00010 -0.01302 -0.01319 -1.17792 D29 -2.21585 0.00003 -0.00413 -0.03782 -0.04191 -2.25775 D30 0.01266 -0.00006 -0.00408 -0.04100 -0.04502 -0.03237 D31 2.07060 -0.00023 -0.00360 -0.04417 -0.04771 2.02289 D32 0.40683 0.00036 -0.01167 -0.04901 -0.06076 0.34607 D33 -1.77857 -0.00005 -0.01190 -0.06055 -0.07234 -1.85091 D34 2.52101 0.00025 -0.01127 -0.04999 -0.06134 2.45967 D35 -2.74521 -0.00003 -0.00118 -0.04658 -0.04788 -2.79309 D36 1.35257 -0.00044 -0.00140 -0.05811 -0.05945 1.29312 D37 -0.63103 -0.00014 -0.00077 -0.04755 -0.04845 -0.67948 D38 -0.51413 -0.00001 0.00770 0.04887 0.05665 -0.45748 D39 2.85415 -0.00020 0.01179 0.06122 0.07307 2.92722 D40 1.63663 0.00014 0.00789 0.05543 0.06328 1.69991 D41 -1.27827 -0.00004 0.01198 0.06778 0.07969 -1.19858 D42 -2.59003 0.00009 0.00721 0.05178 0.05909 -2.53094 D43 0.77825 -0.00010 0.01131 0.06413 0.07551 0.85376 D44 0.15383 -0.00038 0.00185 -0.00165 0.00021 0.15404 D45 -2.99829 0.00055 0.00240 0.03924 0.04171 -2.95658 D46 3.07282 -0.00028 -0.00222 -0.01468 -0.01696 3.05586 D47 -0.07930 0.00065 -0.00167 0.02622 0.02454 -0.05477 D48 -0.22115 -0.00024 -0.00713 -0.08069 -0.08779 -0.30894 D49 1.88371 -0.00027 -0.00696 -0.08080 -0.08773 1.79598 D50 -2.31542 -0.00020 -0.00705 -0.07867 -0.08569 -2.40111 D51 3.13669 -0.00032 -0.00336 -0.06948 -0.07286 3.06383 D52 -1.04163 -0.00035 -0.00319 -0.06958 -0.07281 -1.11444 D53 1.04242 -0.00028 -0.00328 -0.06745 -0.07077 0.97166 D54 -0.25380 0.00001 0.00077 0.00638 0.00717 -0.24663 D55 2.96916 -0.00009 0.00211 0.00502 0.00713 2.97630 D56 -2.52812 0.00000 -0.00030 0.00804 0.00776 -2.52036 D57 0.69485 -0.00009 0.00104 0.00668 0.00771 0.70256 D58 1.70364 0.00030 -0.00019 0.01308 0.01291 1.71655 D59 -1.35658 0.00020 0.00115 0.01172 0.01287 -1.34371 D60 -1.47298 -0.00019 -0.00148 -0.01470 -0.01618 -1.48916 D61 1.72179 -0.00018 -0.00030 -0.01142 -0.01172 1.71007 D62 0.69975 0.00014 -0.00120 -0.01383 -0.01502 0.68473 D63 -2.38867 0.00015 -0.00001 -0.01055 -0.01056 -2.39923 D64 2.76779 -0.00007 -0.00149 -0.01501 -0.01649 2.75130 D65 -0.32063 -0.00006 -0.00030 -0.01173 -0.01203 -0.33266 D66 0.00820 -0.00011 0.00022 -0.00383 -0.00359 0.00462 D67 -3.08765 -0.00015 0.00076 -0.00141 -0.00065 -3.08830 D68 3.07756 0.00002 -0.00099 -0.00257 -0.00355 3.07401 D69 -0.01829 -0.00003 -0.00046 -0.00015 -0.00061 -0.01890 D70 3.09485 0.00009 -0.00046 0.00488 0.00444 3.09929 D71 -0.16784 -0.00030 -0.00449 -0.03522 -0.03968 -0.20751 D72 0.02244 0.00007 0.00066 0.00394 0.00458 0.02703 D73 3.04294 -0.00032 -0.00337 -0.03616 -0.03954 3.00341 D74 -0.29877 0.00005 -0.00133 0.00102 -0.00034 -0.29911 D75 1.81276 -0.00001 -0.00156 -0.00062 -0.00221 1.81055 D76 -2.37475 0.00006 -0.00120 0.00128 0.00007 -2.37469 D77 2.78488 0.00006 -0.00202 -0.00212 -0.00415 2.78073 D78 -1.38678 0.00000 -0.00224 -0.00376 -0.00602 -1.39280 D79 0.70890 0.00008 -0.00188 -0.00186 -0.00374 0.70516 D80 0.00753 -0.00002 0.00009 -0.00357 -0.00347 0.00406 D81 -3.13466 -0.00003 0.00027 -0.00117 -0.00089 -3.13555 D82 -3.08248 -0.00005 0.00071 -0.00085 -0.00014 -3.08262 D83 0.05851 -0.00006 0.00089 0.00155 0.00243 0.06095 D84 0.00588 0.00004 0.00031 0.00590 0.00620 0.01208 D85 -3.12929 -0.00002 0.00040 0.00319 0.00358 -3.12571 D86 -3.13522 0.00005 0.00016 0.00393 0.00409 -3.13113 D87 0.01279 -0.00002 0.00025 0.00122 0.00147 0.01426 D88 3.13599 -0.00001 -0.00024 -0.00446 -0.00469 3.13131 D89 -0.00401 -0.00001 -0.00023 -0.00326 -0.00349 -0.00750 D90 -0.00625 -0.00002 -0.00004 -0.00183 -0.00187 -0.00812 D91 3.13693 -0.00002 -0.00003 -0.00064 -0.00067 3.13626 D92 -0.01708 -0.00008 -0.00059 -0.00610 -0.00667 -0.02375 D93 -3.03478 0.00028 0.00354 0.03470 0.03821 -2.99656 D94 3.11740 -0.00001 -0.00068 -0.00311 -0.00377 3.11363 D95 0.09970 0.00035 0.00345 0.03769 0.04111 0.14082 D96 -0.01044 0.00004 -0.00028 0.00036 0.00007 -0.01037 D97 3.13616 0.00002 -0.00013 -0.00036 -0.00049 3.13567 D98 3.13917 -0.00004 -0.00017 -0.00303 -0.00320 3.13597 D99 0.00259 -0.00006 -0.00002 -0.00375 -0.00377 -0.00117 D100 0.00189 -0.00003 0.00012 -0.00131 -0.00120 0.00069 D101 -3.13779 -0.00003 0.00015 -0.00120 -0.00105 -3.13884 D102 3.13847 -0.00001 -0.00004 -0.00059 -0.00063 3.13784 D103 -0.00121 0.00000 -0.00001 -0.00048 -0.00049 -0.00169 D104 0.00427 0.00000 0.00009 0.00071 0.00080 0.00506 D105 -3.13920 0.00002 -0.00001 0.00073 0.00072 -3.13848 D106 -3.13924 0.00000 0.00005 0.00060 0.00065 -3.13859 D107 0.00049 0.00002 -0.00004 0.00061 0.00057 0.00106 D108 -0.00194 0.00002 -0.00012 0.00090 0.00078 -0.00117 D109 3.13806 0.00002 -0.00013 -0.00029 -0.00042 3.13763 D110 3.14153 0.00000 -0.00003 0.00088 0.00085 -3.14080 D111 -0.00166 0.00000 -0.00004 -0.00031 -0.00035 -0.00200 D112 -3.11154 -0.00002 0.00062 0.00127 0.00189 -3.10965 D113 0.05640 0.00001 0.00070 0.00178 0.00247 0.05887 D114 -0.02407 -0.00003 -0.00058 -0.00211 -0.00269 -0.02676 D115 -3.13932 -0.00001 -0.00051 -0.00160 -0.00210 -3.14143 D116 3.12256 -0.00005 -0.00027 -0.00271 -0.00299 3.11957 D117 -0.03681 -0.00005 -0.00046 -0.00299 -0.00345 -0.04026 D118 0.03339 -0.00002 0.00090 0.00061 0.00151 0.03490 D119 -3.12597 -0.00002 0.00071 0.00033 0.00104 -3.12493 D120 0.00117 0.00005 -0.00008 0.00187 0.00178 0.00295 D121 -3.13635 0.00005 -0.00011 0.00158 0.00147 -3.13489 D122 3.11649 0.00003 -0.00016 0.00140 0.00124 3.11773 D123 -0.02103 0.00003 -0.00019 0.00111 0.00092 -0.02011 D124 0.01161 -0.00004 0.00042 -0.00026 0.00016 0.01177 D125 3.10835 0.00008 -0.00083 0.00113 0.00031 3.10866 D126 -3.13405 -0.00003 0.00045 0.00003 0.00047 -3.13357 D127 -0.03731 0.00009 -0.00080 0.00142 0.00063 -0.03668 D128 -0.00131 -0.00002 -0.00008 -0.00120 -0.00128 -0.00259 D129 3.10167 0.00012 -0.00120 0.00221 0.00102 3.10269 D130 -3.10563 -0.00012 0.00095 -0.00238 -0.00144 -3.10707 D131 -0.00265 0.00002 -0.00017 0.00103 0.00086 -0.00179 D132 3.07390 -0.00018 -0.00005 -0.01568 -0.01572 3.05818 D133 -0.10825 -0.00007 -0.00117 -0.01442 -0.01557 -0.12382 D134 -0.02128 0.00004 -0.00058 0.00100 0.00043 -0.02086 D135 3.13804 0.00004 -0.00039 0.00126 0.00088 3.13892 D136 -3.11653 -0.00012 0.00077 -0.00307 -0.00231 -3.11883 D137 0.04280 -0.00013 0.00096 -0.00281 -0.00185 0.04094 D138 0.11239 0.00004 0.00143 0.01283 0.01424 0.12664 D139 -3.07096 0.00019 0.00022 0.01651 0.01672 -3.05424 D140 -0.17814 -0.00012 -0.00214 -0.02175 -0.02389 -0.20203 D141 -2.25550 -0.00011 -0.00212 -0.02159 -0.02370 -2.27920 D142 1.90186 -0.00001 -0.00223 -0.02057 -0.02282 1.87904 D143 0.17664 0.00012 0.00204 0.02236 0.02440 0.20105 D144 2.25430 0.00013 0.00200 0.02231 0.02429 2.27860 D145 -1.90422 0.00003 0.00212 0.02117 0.02331 -1.88091 Item Value Threshold Converged? Maximum Force 0.004618 0.000450 NO RMS Force 0.000556 0.000300 NO Maximum Displacement 0.311374 0.001800 NO RMS Displacement 0.047829 0.001200 NO Predicted change in Energy=-2.953510D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.106397 -0.058123 0.069742 2 7 0 0.202045 -0.035603 1.541451 3 6 0 1.386480 0.120406 2.201950 4 6 0 2.634986 0.342391 1.342822 5 7 0 2.420195 0.805573 -0.018451 6 6 0 1.272667 0.555296 -0.697351 7 8 0 1.146475 0.770726 -1.899234 8 6 0 3.565204 1.290387 -0.787764 9 1 0 4.379913 1.519509 -0.098061 10 1 0 3.901870 0.542171 -1.513487 11 1 0 3.289951 2.192372 -1.338436 12 1 0 3.214010 -0.594763 1.365144 13 1 0 3.222608 1.085268 1.887228 14 8 0 1.541297 0.101799 3.415154 15 6 0 -1.118875 -0.280596 2.206938 16 6 0 -1.733476 -1.478962 1.522157 17 6 0 -1.335580 -2.036584 0.336421 18 6 0 -0.180487 -1.487771 -0.445728 19 1 0 0.722083 -2.108113 -0.340200 20 1 0 -0.399409 -1.425167 -1.516402 21 6 0 -2.253604 -3.107455 0.043560 22 6 0 -3.198097 -3.140003 1.104746 23 7 0 -2.870989 -2.123031 1.986933 24 1 0 -3.282776 -1.967674 2.892575 25 6 0 -4.231692 -4.078637 1.152808 26 6 0 -4.320328 -4.990712 0.106566 27 6 0 -3.401428 -4.969115 -0.961230 28 6 0 -2.370907 -4.038037 -1.001371 29 1 0 -1.664879 -4.031524 -1.827212 30 1 0 -3.502388 -5.694664 -1.763137 31 1 0 -5.113835 -5.732121 0.111964 32 1 0 -4.942678 -4.093568 1.974261 33 6 0 -1.128061 -0.403228 3.724108 34 6 0 -0.865861 -1.621060 4.357805 35 6 0 -0.909300 -1.752079 5.754926 36 6 0 -1.227383 -0.620910 6.479552 37 6 0 -1.507041 0.592492 5.856005 38 6 0 -1.478938 0.731798 4.485216 39 1 0 -1.701565 1.683187 4.013352 40 8 0 -1.838650 1.533082 6.802536 41 6 0 -1.590009 0.910423 8.067742 42 8 0 -1.370628 -0.486668 7.839032 43 1 0 -2.462109 1.039802 8.714265 44 1 0 -0.694757 1.351940 8.525620 45 1 0 -0.699439 -2.696578 6.243993 46 1 0 -0.597135 -2.484704 3.758623 47 1 0 -1.728083 0.605659 1.964775 48 1 0 -0.757996 0.559934 -0.202484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.474986 0.000000 3 C 2.493351 1.365095 0.000000 4 C 2.859180 2.470129 1.531713 0.000000 5 N 2.471318 2.839201 2.543266 1.453870 0.000000 6 C 1.524762 2.551005 2.933945 2.462428 1.356601 7 O 2.376051 3.657927 4.159355 3.593058 2.271766 8 C 3.810137 4.300504 3.879960 2.510658 1.462167 9 H 4.558511 4.749837 4.025939 2.550789 2.087232 10 H 4.156030 4.832719 4.506611 3.131039 2.121290 11 H 4.145203 4.774179 4.522231 3.322733 2.102866 12 H 3.409297 3.068498 2.133443 1.101828 2.122597 13 H 3.784358 3.240326 2.097946 1.092494 2.086554 14 O 3.643665 2.307214 1.223183 2.355547 3.613503 15 C 2.473538 1.499241 2.537248 3.902087 4.319391 16 C 2.741063 2.414518 3.571306 4.736344 4.984532 17 C 2.462666 2.796482 3.942387 4.736852 4.723308 18 C 1.546578 2.490783 3.471573 3.804641 3.493643 19 H 2.179353 2.847165 3.445322 3.535071 3.387724 20 H 2.154182 3.412198 4.405035 4.528463 3.894897 21 C 3.855998 4.208345 5.322401 6.122731 6.095903 22 C 4.635612 4.624822 5.731707 6.797691 6.956605 23 N 4.099304 3.741570 4.817186 6.067038 6.371414 24 H 4.806378 4.207424 5.161298 6.538964 6.977740 25 C 6.013035 6.012919 7.092004 8.169019 8.335164 26 C 6.627797 6.860311 7.942407 8.851368 8.890850 27 C 6.122547 6.602119 7.670267 8.364153 8.253918 28 C 4.808746 5.394951 6.455375 7.052826 6.883411 29 H 4.745921 5.549836 6.540907 6.904281 6.584600 30 H 6.939263 7.527821 8.569597 9.152070 8.965155 31 H 7.710179 7.921637 8.993009 9.922648 9.975974 32 H 6.738336 6.566778 7.607080 8.803263 9.065560 33 C 3.872644 2.582309 2.985644 4.515195 5.296986 34 C 4.666427 3.403814 3.571198 5.020079 5.986512 35 C 6.018509 4.683455 4.626061 6.034520 7.138558 36 C 6.571253 5.174040 5.067514 6.498602 7.587076 37 C 6.042129 4.683040 4.684810 6.130886 7.069500 38 C 4.757486 3.475681 3.714528 5.191401 5.957491 39 H 4.674714 3.562059 3.906339 5.266416 5.832199 40 O 7.186491 5.856981 5.793316 7.158187 8.074212 41 C 8.233097 6.833659 6.625038 7.962273 9.026586 42 O 7.920046 6.506634 6.304512 7.676785 8.819312 43 H 9.084627 7.726803 7.620182 8.989156 10.007602 44 H 8.609994 7.176918 6.770304 7.981163 9.110576 45 H 6.762558 5.477897 5.350192 6.661471 7.824026 46 H 4.471140 3.398917 3.625542 4.926983 5.847777 47 H 2.719756 2.077454 3.161048 4.415032 4.602322 48 H 1.096939 2.077896 3.251656 3.734652 3.192978 6 7 8 9 10 6 C 0.000000 7 O 1.227541 0.000000 8 C 2.409203 2.712133 0.000000 9 H 3.308147 3.776244 1.091759 0.000000 10 H 2.752991 2.791638 1.095374 1.785257 0.000000 11 H 2.675900 2.632501 1.092053 1.783056 1.768686 12 H 3.057015 4.098222 2.883078 2.823198 3.170534 13 H 3.280730 4.329730 2.704631 2.338652 3.510158 14 O 4.146145 5.370853 4.813882 4.733955 5.482493 15 C 3.853970 4.806010 5.777268 6.228167 6.302887 16 C 4.254564 5.006109 6.409449 6.999247 6.712469 17 C 3.819618 4.363455 6.029114 6.745475 6.123971 18 C 2.519740 2.995716 4.676040 5.473742 4.682565 19 H 2.743073 3.301274 4.453476 5.157324 4.302517 20 H 2.718255 2.712611 4.860381 5.790054 4.729844 21 C 5.138023 5.511377 7.341025 8.089030 7.323526 22 C 6.073756 6.572138 8.303746 8.976861 8.415645 23 N 5.616823 6.294135 7.795829 8.378000 8.076377 24 H 6.324951 7.076619 8.429395 8.934269 8.793853 25 C 7.429293 7.858496 9.663531 10.347157 9.727067 26 C 7.917454 8.191663 10.120951 10.868259 10.042008 27 C 7.241265 7.383025 9.367253 10.168411 9.166102 28 C 5.870840 6.025142 7.979671 8.790669 7.783848 29 H 5.562794 5.565115 7.533721 8.387099 7.211505 30 H 7.937194 7.964403 9.984646 10.814224 9.684187 31 H 8.998556 9.247887 11.200484 11.948284 11.103683 32 H 8.208530 8.703051 10.440298 11.077538 10.577357 33 C 5.121675 6.178483 6.726964 6.974501 7.323003 34 C 5.904611 6.994331 7.388352 7.565452 7.866568 35 C 7.191442 8.317266 8.490264 8.540288 9.013366 36 C 7.690361 8.819065 8.912678 8.904390 9.568211 37 C 7.118612 8.198576 8.387753 8.424162 9.141568 38 C 5.870390 6.903297 7.318450 7.480177 8.060613 39 H 5.684093 6.625903 7.137497 7.342676 7.952757 40 O 8.178305 9.231087 9.320579 9.289185 10.153409 41 C 9.227561 10.336753 10.253808 10.133672 11.049719 42 O 8.996807 10.136601 10.096632 10.004545 10.785516 43 H 10.137151 11.213414 11.255215 11.166937 12.056317 44 H 9.464069 10.602147 10.241591 10.007409 11.071060 45 H 7.914931 9.041114 9.139402 9.154062 9.583320 46 H 5.709069 6.756430 7.228140 7.461819 7.562946 47 H 4.011727 4.818806 6.005349 6.511377 6.618059 48 H 2.090097 2.559376 4.423367 5.227791 4.840805 11 12 13 14 15 11 H 0.000000 12 H 3.883713 0.000000 13 H 3.411029 1.759303 0.000000 14 O 5.479498 2.736003 2.475596 0.000000 15 C 6.174381 4.425066 4.562485 2.946612 0.000000 16 C 6.848102 5.028328 5.592077 4.099559 1.510875 17 C 6.487276 4.882202 5.738296 4.725220 2.574741 18 C 5.136566 3.949599 4.862537 4.516379 3.061777 19 H 5.107307 3.377592 4.627282 4.433679 3.635500 20 H 5.170070 4.695708 5.568301 5.515270 3.961178 21 C 7.792886 6.160764 7.139113 6.005683 3.736168 22 C 8.746320 6.903707 7.725972 6.189436 3.703269 23 N 8.224230 6.304716 6.887311 5.143729 2.552033 24 H 8.854839 6.813675 7.256115 5.275177 2.828215 25 C 10.104799 8.223196 9.097905 7.478079 5.022544 26 C 10.564141 8.813322 9.848055 8.440324 6.070096 27 C 9.808350 8.265047 9.415260 8.324508 6.101603 28 C 8.424780 6.974800 8.116629 7.207585 5.096979 29 H 7.970327 6.768015 7.991630 7.405831 5.535518 30 H 10.417368 8.994728 10.223415 9.265659 7.124238 31 H 11.641514 9.864883 10.914423 9.446506 7.075857 32 H 10.874887 8.896304 9.669530 7.856157 5.405032 33 C 7.203146 4.945197 4.951572 2.734223 1.522145 34 C 8.016245 5.162815 5.490313 3.106645 2.546976 35 C 9.138281 6.132802 6.331058 3.862230 3.846739 36 C 9.457367 6.773760 6.618376 4.192664 4.287519 37 C 8.793789 6.623122 6.193836 3.935848 3.772088 38 C 7.667496 5.789506 5.383216 3.265539 2.518955 39 H 7.335948 6.030335 5.396795 3.657154 2.731135 40 O 9.644306 7.721550 7.069451 4.994694 4.992697 41 C 10.673967 8.382661 7.835216 5.666174 5.999126 42 O 10.635984 7.933588 7.680675 5.328817 5.641483 43 H 11.639219 9.428665 8.884060 6.707286 6.774440 44 H 10.671636 8.386926 7.712659 5.716612 6.539938 45 H 9.864597 6.598172 6.976117 4.566633 4.723421 46 H 7.935016 4.881132 5.553130 3.373553 2.745547 47 H 6.213656 5.121021 4.974473 3.611969 1.102372 48 H 4.510112 4.423530 4.526376 4.310909 2.577215 16 17 18 19 20 16 C 0.000000 17 C 1.369392 0.000000 18 C 2.506876 1.499064 0.000000 19 H 3.145469 2.167236 1.100270 0.000000 20 H 3.318956 2.164070 1.094618 1.762842 0.000000 21 C 2.260259 1.440590 2.675929 3.162384 2.949850 22 C 2.253531 2.297134 3.773567 4.303543 4.200445 23 N 1.387363 2.255913 3.682417 4.280881 4.343855 24 H 2.125374 3.214070 4.582442 5.148734 5.295960 25 C 3.624336 3.636473 5.067560 5.536419 5.371404 26 C 4.585640 4.205761 5.451047 5.825366 5.542630 27 C 4.596786 3.814625 4.770740 5.057110 4.677596 28 C 3.650120 2.620573 3.407424 3.705178 3.313480 29 H 4.211716 2.961339 3.253091 3.407096 2.913952 30 H 5.629774 4.741808 5.519832 5.721386 5.283745 31 H 5.612917 5.289857 6.531726 6.884463 6.589935 32 H 4.164077 4.463727 5.943483 6.433373 6.320315 33 C 2.524345 3.766609 4.411537 4.779986 5.388713 34 C 2.968812 4.069991 4.854012 4.982975 5.895952 35 C 4.320902 5.442688 6.248931 6.319710 7.296510 36 C 5.056496 6.305070 7.057403 7.247152 8.078839 37 C 4.808787 6.116147 6.767502 7.117248 7.723353 38 C 3.705667 4.989689 5.561175 6.016164 6.468175 39 H 4.025699 5.243135 5.679089 6.261105 6.475774 40 O 6.079956 7.403124 8.025733 8.416313 8.945802 41 C 6.969536 8.277857 8.956409 9.227720 9.936212 42 O 6.404625 7.661112 8.429466 8.596997 9.452417 43 H 7.655162 8.995638 9.772405 10.101079 10.723682 44 H 7.625053 8.885704 9.424092 9.621962 10.423135 45 H 4.984732 5.978267 6.817836 6.761553 7.869576 46 H 2.702696 3.529530 4.340972 4.322326 5.384013 47 H 2.131099 3.128425 3.547960 4.322127 4.243609 48 H 2.843069 2.714024 2.141443 3.054189 2.407403 21 22 23 24 25 21 C 0.000000 22 C 1.421000 0.000000 23 N 2.264278 1.385455 0.000000 24 H 3.236539 2.139593 1.006922 0.000000 25 C 2.467075 1.397019 2.524218 2.895410 0.000000 26 C 2.796780 2.383462 3.722897 4.239944 1.390813 27 C 2.406840 2.766813 4.131976 4.886158 2.439558 28 C 1.404145 2.434428 3.584312 4.503413 2.846868 29 H 2.168015 3.426653 4.432241 5.399395 3.933354 30 H 3.393710 3.852744 5.217112 5.967775 3.412647 31 H 3.882585 3.372647 4.644502 5.025499 2.143721 32 H 3.454149 2.170001 2.859208 2.849210 1.086512 33 C 4.703842 4.316949 3.002215 2.789577 5.454608 34 C 4.769477 4.281227 3.145401 2.847546 5.257424 35 C 6.021951 5.365547 4.264223 3.724638 6.134383 36 C 6.975531 6.254445 5.014123 4.347967 7.025379 37 C 6.930475 6.274205 4.919770 4.299954 7.166815 38 C 5.921848 5.419772 4.040949 3.616281 6.467062 39 H 6.246139 5.827758 4.467798 4.133419 6.912516 40 O 8.209173 7.493372 6.133752 5.443214 8.314894 41 C 8.998400 8.214330 6.915127 6.158836 8.926675 42 O 8.271490 7.465282 6.259059 5.506099 8.111321 43 H 9.613758 8.713050 7.444978 6.603824 9.300833 44 H 9.708839 9.028490 7.717890 7.031989 9.816284 45 H 6.405436 5.731647 4.813226 4.293825 6.348784 46 H 4.115021 3.773259 2.905185 2.868802 4.747726 47 H 4.213603 4.114677 2.958457 3.146415 5.373079 48 H 3.968264 4.620874 4.056672 4.726807 5.951447 26 27 28 29 30 26 C 0.000000 27 C 1.408912 0.000000 28 C 2.436259 1.389422 0.000000 29 H 3.422127 2.155135 1.086523 0.000000 30 H 2.158788 1.086126 2.145915 2.479230 0.000000 31 H 1.085987 2.160153 3.410732 4.306708 2.472684 32 H 2.163440 3.429160 3.933380 5.019862 4.313477 33 C 6.657492 6.925887 6.089881 6.653560 7.984146 34 C 6.431247 6.777219 6.068584 6.686045 7.810983 35 C 7.350363 7.852819 7.280759 7.953338 8.876337 36 C 8.323247 8.888115 8.303530 8.990329 9.942864 37 C 8.493692 8.999715 8.319355 8.968739 10.077751 38 C 7.745528 8.115427 7.324587 7.910156 9.188889 39 H 8.164670 8.478745 7.637269 8.171381 9.541670 40 O 9.672364 10.246799 9.603209 10.269741 11.330449 41 C 10.279026 10.925774 10.360785 11.060677 11.997106 42 O 9.422217 10.082712 9.579431 10.299945 11.129657 43 H 10.672983 11.428238 10.962954 11.725045 12.498447 44 H 11.146949 11.716745 11.073612 11.709140 12.782642 45 H 7.486114 8.023740 7.555701 8.237627 8.997731 46 H 5.786170 6.026057 5.311935 5.893580 7.016707 47 H 6.441432 6.514575 5.547536 5.990545 7.532566 48 H 6.602681 6.175258 4.937716 4.954156 7.006234 31 32 33 34 35 31 H 0.000000 32 H 2.486423 0.000000 33 C 7.571729 5.588549 0.000000 34 C 7.278274 5.330573 1.397654 0.000000 35 C 8.084669 6.003677 2.447750 1.403923 0.000000 36 C 9.042962 6.794146 2.765814 2.373354 1.380508 37 C 9.273818 6.987897 2.383290 2.748733 2.421678 38 C 8.609301 6.448763 1.410916 2.434757 2.847156 39 H 9.047166 6.930628 2.183047 3.425653 3.932151 40 O 10.405468 8.037811 3.705530 4.107510 3.571199 41 C 10.946924 8.568012 4.561385 4.549333 3.591852 42 O 10.061509 7.756598 4.122912 3.696022 2.481448 43 H 11.264554 8.827931 5.363179 5.348546 4.354711 44 H 11.853345 9.519385 5.130583 5.122371 4.166258 45 H 8.142677 6.179585 3.434093 2.177645 1.084115 46 H 6.651648 4.965494 2.148399 1.084948 2.149282 47 H 7.420490 5.693544 2.114978 3.380577 4.538125 48 H 7.659123 6.626074 4.059895 5.056145 6.392107 36 37 38 39 40 36 C 0.000000 37 C 1.392611 0.000000 38 C 2.422907 1.378137 0.000000 39 H 3.408203 2.150075 1.085061 0.000000 40 O 2.262222 1.374988 2.478189 2.796582 0.000000 41 C 2.235806 2.236011 3.588696 4.128884 1.431877 42 O 1.373581 2.261767 3.569941 4.410625 2.317921 43 H 3.045728 3.046620 4.352741 4.805305 2.070443 44 H 2.891750 2.891956 4.162257 4.635077 2.076132 45 H 2.154672 3.408920 3.931244 5.016209 4.415857 46 H 3.357737 3.833546 3.413414 4.319255 5.191278 47 H 4.705145 3.897526 2.535864 2.314831 4.927096 48 H 6.801788 6.104705 4.745927 4.463776 7.154379 41 42 43 44 45 41 C 0.000000 42 O 1.432586 0.000000 43 H 1.093293 2.070622 0.000000 44 H 1.098210 2.075737 1.804591 0.000000 45 H 4.138796 2.806839 4.813501 4.647186 0.000000 46 H 5.575051 4.608706 6.360712 6.119937 2.496482 47 H 6.112132 5.985637 6.803154 6.683516 5.502234 48 H 8.319358 8.132446 9.090803 8.764192 7.222559 46 47 48 46 H 0.000000 47 H 3.747969 0.000000 48 H 4.998606 2.374904 0.000000 Stoichiometry C22H19N3O4 Framework group C1[X(C22H19N3O4)] Deg. of freedom 138 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 1.868759 1.529636 -0.643068 2 7 0 0.461264 1.411390 -0.218147 3 6 0 -0.145381 2.328956 0.590271 4 6 0 0.685154 3.549592 0.998201 5 7 0 1.840136 3.862357 0.172409 6 6 0 2.493701 2.917237 -0.548679 7 8 0 3.572940 3.122038 -1.096544 8 6 0 2.503009 5.153963 0.346437 9 1 0 1.825658 5.827860 0.874638 10 1 0 3.432028 5.050112 0.917387 11 1 0 2.753238 5.579348 -0.627736 12 1 0 0.967895 3.410470 2.054007 13 1 0 -0.014713 4.388019 0.970482 14 8 0 -1.290475 2.266945 1.015821 15 6 0 -0.181819 0.147736 -0.705329 16 6 0 0.781885 -0.974890 -0.399176 17 6 0 2.099251 -0.848721 -0.047235 18 6 0 2.756542 0.492225 0.083241 19 1 0 2.887477 0.787745 1.134963 20 1 0 3.748963 0.512211 -0.378158 21 6 0 2.633796 -2.180874 0.074952 22 6 0 1.573416 -3.077712 -0.225909 23 7 0 0.456412 -2.317058 -0.531190 24 1 0 -0.478145 -2.664707 -0.671311 25 6 0 1.737219 -4.464497 -0.185187 26 6 0 2.994808 -4.953172 0.152490 27 6 0 4.063157 -4.081943 0.443387 28 6 0 3.893781 -2.703331 0.408269 29 1 0 4.722714 -2.039438 0.637723 30 1 0 5.032744 -4.498404 0.700548 31 1 0 3.156664 -6.026348 0.190763 32 1 0 0.914615 -5.136829 -0.412787 33 6 0 -1.597097 -0.147886 -0.229388 34 6 0 -1.836433 -0.791225 0.988098 35 6 0 -3.136568 -1.101662 1.417373 36 6 0 -4.173799 -0.745361 0.578919 37 6 0 -3.943914 -0.119655 -0.643787 38 6 0 -2.672235 0.180425 -1.082016 39 1 0 -2.508473 0.666049 -2.038420 40 8 0 -5.139113 0.076734 -1.294574 41 6 0 -6.154333 -0.295591 -0.355971 42 8 0 -5.520260 -0.962633 0.741894 43 1 0 -6.860795 -0.977965 -0.836145 44 1 0 -6.666582 0.604825 0.008609 45 1 0 -3.319509 -1.595253 2.365110 46 1 0 -0.999090 -1.036888 1.632782 47 1 0 -0.241546 0.262728 -1.800059 48 1 0 1.900053 1.285456 -1.712027 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1866073 0.1354249 0.0838613 Standard basis: 6-31G(d) (6D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 888 primitive gaussians, 473 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2711.7437693042 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 473 RedAO= T EigKep= 3.47D-04 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-13362/179473/Gau-10091.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000258 0.000839 0.000132 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1314.93156846 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0093 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 -0.000599145 0.000426598 0.000336211 2 7 -0.001106947 -0.001162762 -0.000083115 3 6 0.000043577 0.002799081 0.000584552 4 6 -0.000270896 -0.000445905 0.000095191 5 7 0.000430995 -0.000162719 -0.000609500 6 6 0.001148351 -0.002394333 -0.000254151 7 8 -0.000402350 0.001233788 0.000166630 8 6 -0.000350715 0.000246599 0.001074917 9 1 0.000275678 0.000314549 0.000128659 10 1 0.000408331 -0.000604542 -0.000029677 11 1 -0.000426588 0.000138394 -0.000358597 12 1 0.000012333 -0.000130617 -0.000710654 13 1 0.000624828 0.000346885 0.000312129 14 8 -0.000058789 -0.000871835 -0.000434840 15 6 0.001219411 -0.000002450 -0.001189256 16 6 -0.003142436 -0.000280839 0.002590356 17 6 0.000355412 -0.000531319 -0.001478443 18 6 -0.000340378 -0.000107295 0.000709546 19 1 -0.000047129 -0.000223969 0.000055584 20 1 -0.000107177 0.000124841 -0.000407810 21 6 0.002022690 0.000501530 -0.000568422 22 6 -0.000357133 0.001550180 0.003239001 23 7 0.002209888 0.000079208 -0.005269793 24 1 -0.000336461 -0.000157662 0.001537419 25 6 -0.000511586 -0.000260738 -0.000185752 26 6 -0.000087940 0.000093109 0.000227024 27 6 0.000235386 0.000058691 -0.000180490 28 6 -0.000231635 -0.000446973 -0.000295566 29 1 0.000192129 0.000012268 -0.000274295 30 1 0.000000865 -0.000160341 -0.000250586 31 1 -0.000316565 -0.000231770 0.000097348 32 1 -0.000223499 -0.000072667 0.000177134 33 6 -0.000280497 0.001077039 0.000348012 34 6 0.000408023 -0.000453540 0.000507349 35 6 0.000263318 -0.000137207 -0.000044037 36 6 -0.000239791 0.000405329 0.000148772 37 6 -0.000078639 -0.000255158 0.000314148 38 6 0.000128441 -0.000340325 -0.000266986 39 1 -0.000031293 0.000194433 -0.000015323 40 8 -0.000116380 0.000148999 -0.000047519 41 6 0.000100762 -0.000091856 -0.000129472 42 8 -0.000108638 -0.000145696 0.000236215 43 1 -0.000410114 0.000002665 0.000204913 44 1 0.000469946 0.000117496 -0.000059550 45 1 0.000033193 -0.000216559 0.000221352 46 1 0.000107292 -0.000146593 -0.000199729 47 1 -0.000086218 -0.000098768 -0.000171526 48 1 -0.000421910 0.000262756 0.000202626 ------------------------------------------------------------------- Cartesian Forces: Max 0.005269793 RMS 0.000860563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002484734 RMS 0.000365521 Search for a local minimum. Step number 8 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -2.58D-04 DEPred=-2.95D-04 R= 8.74D-01 TightC=F SS= 1.41D+00 RLast= 3.89D-01 DXNew= 1.7455D+00 1.1658D+00 Trust test= 8.74D-01 RLast= 3.89D-01 DXMaxT set to 1.17D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00126 0.00604 0.00636 0.00835 0.00907 Eigenvalues --- 0.01229 0.01304 0.01383 0.01471 0.01744 Eigenvalues --- 0.01869 0.01970 0.02260 0.02549 0.02686 Eigenvalues --- 0.02733 0.02793 0.02810 0.02810 0.02816 Eigenvalues --- 0.02817 0.02819 0.02838 0.02861 0.02863 Eigenvalues --- 0.02864 0.02866 0.02866 0.02885 0.03054 Eigenvalues --- 0.03078 0.03134 0.03603 0.03716 0.03851 Eigenvalues --- 0.04697 0.04913 0.05757 0.05924 0.06097 Eigenvalues --- 0.06576 0.06666 0.07429 0.07452 0.07537 Eigenvalues --- 0.07645 0.08563 0.09099 0.09987 0.10883 Eigenvalues --- 0.11775 0.12031 0.12073 0.15073 0.15655 Eigenvalues --- 0.15920 0.15970 0.15990 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16011 0.16175 Eigenvalues --- 0.16783 0.19529 0.20591 0.21997 0.22372 Eigenvalues --- 0.22408 0.22616 0.23393 0.23581 0.23716 Eigenvalues --- 0.23867 0.24218 0.24433 0.24595 0.24817 Eigenvalues --- 0.24896 0.24948 0.24974 0.25296 0.26239 Eigenvalues --- 0.27898 0.28888 0.29890 0.30770 0.31053 Eigenvalues --- 0.31191 0.31670 0.31771 0.31859 0.32045 Eigenvalues --- 0.32098 0.32138 0.32144 0.32154 0.32212 Eigenvalues --- 0.32248 0.32844 0.33250 0.33303 0.33330 Eigenvalues --- 0.33358 0.33375 0.33387 0.33487 0.34651 Eigenvalues --- 0.35224 0.37420 0.37678 0.37830 0.39553 Eigenvalues --- 0.43664 0.44926 0.45990 0.48241 0.48997 Eigenvalues --- 0.49438 0.49820 0.50853 0.50970 0.52501 Eigenvalues --- 0.52857 0.53783 0.55769 0.56123 0.56335 Eigenvalues --- 0.56813 0.56949 0.57079 0.58022 0.60971 Eigenvalues --- 0.73945 0.99796 1.00668 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-8.47892323D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.96791 0.20827 -0.16391 -0.22103 0.20876 Iteration 1 RMS(Cart)= 0.03086570 RMS(Int)= 0.00112925 Iteration 2 RMS(Cart)= 0.00119842 RMS(Int)= 0.00004564 Iteration 3 RMS(Cart)= 0.00000246 RMS(Int)= 0.00004561 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78732 -0.00029 0.00029 -0.00069 -0.00044 2.78688 R2 2.88138 0.00058 -0.00005 0.00221 0.00204 2.88343 R3 2.92261 0.00005 -0.00013 0.00073 0.00060 2.92321 R4 2.07292 0.00043 -0.00056 0.00072 0.00017 2.07308 R5 2.57966 0.00054 -0.00024 0.00210 0.00190 2.58155 R6 2.83315 -0.00074 -0.00098 0.00014 -0.00084 2.83231 R7 2.89452 0.00023 -0.00043 -0.00105 -0.00137 2.89314 R8 2.31148 -0.00043 0.00023 0.00028 0.00051 2.31199 R9 2.74742 -0.00042 0.00058 -0.00203 -0.00138 2.74604 R10 2.08215 0.00010 -0.00012 -0.00096 -0.00109 2.08107 R11 2.06451 0.00073 -0.00108 0.00181 0.00073 2.06524 R12 2.56360 0.00028 -0.00007 0.00002 -0.00010 2.56351 R13 2.76310 -0.00047 -0.00058 -0.00175 -0.00233 2.76076 R14 2.31972 0.00010 -0.00001 -0.00001 -0.00003 2.31969 R15 2.06313 0.00035 -0.00040 0.00081 0.00041 2.06353 R16 2.06996 0.00056 -0.00072 0.00122 0.00050 2.07046 R17 2.06368 0.00040 -0.00079 -0.00064 -0.00143 2.06225 R18 2.85514 0.00040 0.00081 0.00164 0.00244 2.85758 R19 2.87644 0.00121 -0.00069 0.00328 0.00259 2.87903 R20 2.08318 0.00001 -0.00008 -0.00005 -0.00012 2.08306 R21 2.58778 0.00126 0.00061 0.00186 0.00244 2.59022 R22 2.62174 -0.00248 -0.00137 -0.00592 -0.00727 2.61446 R23 2.83282 -0.00070 0.00050 -0.00293 -0.00244 2.83038 R24 2.72232 -0.00060 -0.00088 -0.00261 -0.00351 2.71881 R25 2.07921 0.00009 -0.00045 -0.00041 -0.00087 2.07834 R26 2.06853 0.00043 -0.00089 -0.00046 -0.00135 2.06718 R27 2.68530 0.00145 0.00014 0.00159 0.00174 2.68704 R28 2.65345 0.00073 0.00011 0.00067 0.00077 2.65422 R29 2.61813 -0.00189 -0.00140 -0.00536 -0.00674 2.61139 R30 2.63998 0.00078 0.00029 0.00127 0.00156 2.64154 R31 1.90281 0.00150 -0.00142 0.00191 0.00049 1.90330 R32 2.62825 0.00024 0.00027 0.00060 0.00087 2.62913 R33 2.05321 0.00028 -0.00044 0.00017 -0.00027 2.05294 R34 2.66246 0.00073 0.00007 0.00057 0.00064 2.66310 R35 2.05222 0.00039 -0.00066 0.00016 -0.00049 2.05172 R36 2.62563 0.00027 0.00038 0.00096 0.00134 2.62697 R37 2.05248 0.00029 -0.00057 -0.00001 -0.00057 2.05191 R38 2.05323 0.00033 -0.00060 0.00006 -0.00054 2.05269 R39 2.64118 0.00104 0.00065 0.00252 0.00318 2.64436 R40 2.66624 -0.00008 -0.00018 -0.00104 -0.00122 2.66502 R41 2.65303 0.00039 -0.00003 0.00007 0.00004 2.65307 R42 2.05026 0.00025 -0.00058 -0.00008 -0.00067 2.04959 R43 2.60878 0.00037 0.00056 0.00124 0.00179 2.61057 R44 2.04868 0.00030 -0.00052 0.00013 -0.00039 2.04829 R45 2.63165 -0.00002 0.00025 0.00005 0.00029 2.63195 R46 2.59569 0.00017 0.00015 0.00085 0.00100 2.59669 R47 2.60430 0.00048 0.00042 0.00121 0.00163 2.60593 R48 2.59835 0.00009 0.00014 0.00056 0.00070 2.59905 R49 2.05047 0.00018 -0.00044 -0.00009 -0.00053 2.04994 R50 2.70586 0.00011 0.00006 0.00019 0.00024 2.70610 R51 2.70719 0.00005 0.00006 -0.00002 0.00004 2.70723 R52 2.06602 0.00045 -0.00087 -0.00020 -0.00107 2.06496 R53 2.07532 0.00041 -0.00075 0.00046 -0.00029 2.07503 A1 2.03334 -0.00016 0.00021 0.00369 0.00381 2.03716 A2 1.93767 0.00028 0.00068 0.00005 0.00075 1.93842 A3 1.86514 -0.00021 0.00046 -0.00013 0.00035 1.86549 A4 1.92420 -0.00025 -0.00136 -0.00630 -0.00760 1.91660 A5 1.82473 0.00033 -0.00021 0.00077 0.00054 1.82527 A6 1.86706 0.00003 0.00028 0.00223 0.00248 1.86955 A7 2.14216 -0.00008 0.00028 0.00132 0.00158 2.14374 A8 1.96413 0.00017 0.00102 -0.00059 0.00034 1.96447 A9 2.17531 -0.00008 -0.00146 0.00084 -0.00076 2.17455 A10 2.04026 0.00021 -0.00105 0.00389 0.00317 2.04342 A11 2.19936 -0.00026 -0.00097 0.00125 0.00020 2.19956 A12 2.04357 0.00006 0.00182 -0.00513 -0.00339 2.04018 A13 2.03859 -0.00009 -0.00057 0.00453 0.00430 2.04289 A14 1.86891 0.00053 0.00030 -0.00100 -0.00084 1.86807 A15 1.83120 0.00004 -0.00126 0.00082 -0.00053 1.83067 A16 1.94720 -0.00061 0.00149 -0.00330 -0.00190 1.94530 A17 1.90647 0.00013 0.00023 0.00008 0.00022 1.90669 A18 1.86043 0.00006 -0.00032 -0.00137 -0.00166 1.85877 A19 2.13502 -0.00004 -0.00070 0.00174 0.00129 2.13631 A20 2.07439 -0.00050 0.00051 -0.00439 -0.00388 2.07051 A21 2.04910 0.00057 0.00012 0.00369 0.00382 2.05291 A22 2.05947 0.00020 -0.00045 0.00359 0.00310 2.06257 A23 2.07664 -0.00003 0.00000 -0.00217 -0.00213 2.07451 A24 2.14666 -0.00015 0.00055 -0.00119 -0.00060 2.14606 A25 1.89818 0.00029 -0.00058 0.00075 0.00017 1.89835 A26 1.94205 -0.00010 0.00038 0.00220 0.00258 1.94463 A27 1.91962 -0.00037 0.00060 -0.00349 -0.00289 1.91673 A28 1.90979 -0.00012 -0.00009 -0.00170 -0.00179 1.90800 A29 1.91060 0.00009 -0.00018 0.00123 0.00105 1.91166 A30 1.88343 0.00021 -0.00014 0.00101 0.00088 1.88431 A31 1.86171 0.00015 0.00069 0.00411 0.00480 1.86652 A32 2.04982 -0.00055 -0.00206 0.00309 0.00101 2.05083 A33 1.83177 0.00009 0.00071 -0.00095 -0.00025 1.83152 A34 1.96643 0.00052 0.00069 -0.00058 0.00010 1.96654 A35 1.88946 -0.00041 0.00077 -0.00482 -0.00406 1.88540 A36 1.85500 0.00015 -0.00060 -0.00175 -0.00236 1.85264 A37 2.21084 -0.00036 -0.00104 -0.00146 -0.00251 2.20833 A38 2.15305 0.00057 0.00089 0.00256 0.00346 2.15651 A39 1.91694 -0.00021 0.00017 -0.00122 -0.00102 1.91592 A40 2.12539 -0.00006 0.00063 -0.00086 -0.00023 2.12515 A41 1.86875 -0.00018 -0.00044 -0.00003 -0.00048 1.86826 A42 2.28777 0.00024 -0.00019 0.00095 0.00078 2.28855 A43 1.88332 0.00006 0.00044 0.00072 0.00114 1.88446 A44 1.91458 0.00008 -0.00079 0.00055 -0.00027 1.91431 A45 1.88624 -0.00004 0.00007 -0.00193 -0.00183 1.88440 A46 1.95588 -0.00019 0.00086 0.00020 0.00108 1.95696 A47 1.95754 0.00005 -0.00006 0.00014 0.00008 1.95762 A48 1.86515 0.00004 -0.00058 0.00025 -0.00034 1.86481 A49 1.86374 -0.00058 -0.00006 -0.00130 -0.00138 1.86236 A50 2.34224 0.00066 -0.00012 0.00083 0.00071 2.34295 A51 2.07720 -0.00008 0.00018 0.00048 0.00067 2.07787 A52 1.87735 -0.00022 0.00012 -0.00044 -0.00029 1.87706 A53 2.13275 -0.00016 -0.00032 -0.00083 -0.00116 2.13159 A54 2.27308 0.00038 0.00020 0.00127 0.00146 2.27453 A55 1.89762 0.00119 0.00021 0.00274 0.00289 1.90050 A56 2.17122 -0.00053 0.00009 -0.00316 -0.00322 2.16800 A57 2.20111 -0.00068 -0.00049 -0.00480 -0.00539 2.19572 A58 2.05091 -0.00002 0.00021 0.00023 0.00044 2.05135 A59 2.11693 0.00010 -0.00001 0.00065 0.00064 2.11757 A60 2.11533 -0.00008 -0.00020 -0.00088 -0.00108 2.11426 A61 2.11590 0.00016 0.00004 0.00035 0.00039 2.11629 A62 2.08350 -0.00019 -0.00018 -0.00123 -0.00141 2.08209 A63 2.08379 0.00003 0.00014 0.00087 0.00102 2.08480 A64 2.11286 0.00015 -0.00020 -0.00015 -0.00035 2.11251 A65 2.08139 -0.00002 0.00012 0.00050 0.00062 2.08201 A66 2.08893 -0.00013 0.00008 -0.00035 -0.00027 2.08866 A67 2.07667 -0.00005 0.00010 -0.00010 0.00000 2.07667 A68 2.10293 0.00004 -0.00001 0.00017 0.00016 2.10309 A69 2.10358 0.00001 -0.00008 -0.00007 -0.00016 2.10342 A70 2.11880 0.00008 -0.00002 -0.00041 -0.00043 2.11837 A71 2.06504 0.00025 -0.00013 0.00120 0.00107 2.06612 A72 2.09790 -0.00032 0.00021 -0.00082 -0.00060 2.09730 A73 2.12553 0.00009 -0.00007 0.00062 0.00054 2.12607 A74 2.08251 -0.00012 0.00035 -0.00036 -0.00001 2.08250 A75 2.07484 0.00003 -0.00027 -0.00032 -0.00059 2.07425 A76 2.04094 -0.00004 -0.00005 -0.00025 -0.00031 2.04063 A77 2.12263 0.00012 0.00015 0.00091 0.00106 2.12369 A78 2.11961 -0.00008 -0.00009 -0.00065 -0.00075 2.11886 A79 2.12373 -0.00007 0.00001 -0.00045 -0.00043 2.12330 A80 2.24416 -0.00003 0.00006 0.00050 0.00059 2.24474 A81 1.91459 0.00010 -0.00006 0.00001 -0.00006 1.91453 A82 2.12863 0.00018 0.00002 0.00057 0.00059 2.12922 A83 1.91372 -0.00003 0.00002 -0.00046 -0.00045 1.91327 A84 2.24017 -0.00015 -0.00002 -0.00001 -0.00001 2.24016 A85 2.04915 0.00016 -0.00010 0.00033 0.00023 2.04938 A86 2.11975 -0.00001 0.00027 0.00054 0.00081 2.12056 A87 2.11414 -0.00015 -0.00017 -0.00087 -0.00104 2.11310 A88 1.84306 -0.00002 -0.00009 -0.00147 -0.00160 1.84146 A89 1.88558 0.00006 0.00009 -0.00045 -0.00039 1.88519 A90 1.90980 -0.00003 -0.00005 0.00002 -0.00002 1.90977 A91 1.91254 -0.00011 0.00021 -0.00069 -0.00047 1.91207 A92 1.90919 -0.00005 -0.00008 -0.00016 -0.00023 1.90895 A93 1.91113 -0.00005 0.00021 -0.00025 -0.00003 1.91110 A94 1.93492 0.00018 -0.00037 0.00147 0.00110 1.93603 A95 1.84345 -0.00012 -0.00006 -0.00185 -0.00195 1.84150 D1 -0.34846 0.00037 0.00249 0.03711 0.03957 -0.30888 D2 2.85106 0.00032 0.00321 0.00838 0.01152 2.86258 D3 1.87325 0.00013 0.00137 0.03146 0.03283 1.90607 D4 -1.21042 0.00008 0.00209 0.00273 0.00477 -1.20565 D5 -2.37985 0.00019 0.00231 0.03407 0.03639 -2.34345 D6 0.81967 0.00014 0.00303 0.00534 0.00834 0.82800 D7 0.24546 -0.00024 -0.00291 -0.03410 -0.03701 0.20845 D8 -2.92582 0.00053 0.00910 -0.02558 -0.01647 -2.94229 D9 -1.98286 -0.00026 -0.00280 -0.03156 -0.03435 -2.01721 D10 1.12905 0.00051 0.00921 -0.02304 -0.01382 1.11523 D11 2.29914 -0.00036 -0.00236 -0.03168 -0.03406 2.26507 D12 -0.87215 0.00042 0.00966 -0.02316 -0.01353 -0.88567 D13 0.86621 -0.00004 -0.00246 0.00609 0.00367 0.86988 D14 -1.26904 0.00010 -0.00332 0.00507 0.00179 -1.26725 D15 2.98666 0.00003 -0.00223 0.00556 0.00336 2.99003 D16 -3.13690 -0.00024 -0.00274 0.00593 0.00318 -3.13372 D17 1.01103 -0.00010 -0.00360 0.00490 0.00130 1.01232 D18 -1.01645 -0.00016 -0.00251 0.00540 0.00287 -1.01358 D19 -1.16269 0.00004 -0.00352 0.00493 0.00141 -1.16128 D20 2.98524 0.00018 -0.00438 0.00391 -0.00047 2.98476 D21 0.95776 0.00011 -0.00329 0.00440 0.00110 0.95886 D22 0.04970 -0.00024 -0.00267 -0.00792 -0.01069 0.03901 D23 -3.09458 0.00044 0.00642 -0.00609 0.00041 -3.09416 D24 3.12626 -0.00017 -0.00331 0.02430 0.02084 -3.13608 D25 -0.01801 0.00051 0.00578 0.02612 0.03194 0.01392 D26 0.82463 -0.00019 -0.00050 -0.00958 -0.01010 0.81452 D27 3.05001 0.00023 -0.00053 -0.00435 -0.00489 3.04511 D28 -1.17792 0.00017 -0.00198 -0.00548 -0.00748 -1.18540 D29 -2.25775 -0.00024 0.00014 -0.03898 -0.03883 -2.29658 D30 -0.03237 0.00017 0.00011 -0.03374 -0.03362 -0.06599 D31 2.02289 0.00011 -0.00134 -0.03487 -0.03621 1.98668 D32 0.34607 0.00018 0.00319 -0.02294 -0.01978 0.32629 D33 -1.85091 0.00062 0.00138 -0.02104 -0.01971 -1.87062 D34 2.45967 0.00031 0.00220 -0.01944 -0.01724 2.44243 D35 -2.79309 -0.00044 -0.00529 -0.02461 -0.02985 -2.82293 D36 1.29312 0.00000 -0.00709 -0.02271 -0.02977 1.26334 D37 -0.67948 -0.00031 -0.00628 -0.02110 -0.02731 -0.70679 D38 -0.45748 -0.00007 -0.00391 0.02558 0.02170 -0.43578 D39 2.92722 -0.00031 -0.00486 0.02008 0.01522 2.94244 D40 1.69991 0.00005 -0.00272 0.02501 0.02236 1.72226 D41 -1.19858 -0.00018 -0.00367 0.01950 0.01587 -1.18270 D42 -2.53094 -0.00016 -0.00207 0.02139 0.01931 -2.51163 D43 0.85376 -0.00040 -0.00302 0.01588 0.01283 0.86659 D44 0.15404 0.00019 0.00358 0.00383 0.00742 0.16147 D45 -2.95658 -0.00062 -0.00889 -0.00504 -0.01399 -2.97057 D46 3.05586 0.00028 0.00452 0.00820 0.01283 3.06869 D47 -0.05477 -0.00053 -0.00795 -0.00067 -0.00858 -0.06335 D48 -0.30894 -0.00022 -0.00083 -0.07199 -0.07288 -0.38182 D49 1.79598 -0.00024 -0.00108 -0.07224 -0.07338 1.72260 D50 -2.40111 -0.00028 -0.00062 -0.07185 -0.07253 -2.47364 D51 3.06383 -0.00037 -0.00180 -0.07702 -0.07876 2.98507 D52 -1.11444 -0.00039 -0.00204 -0.07728 -0.07926 -1.19370 D53 0.97166 -0.00043 -0.00159 -0.07689 -0.07842 0.89324 D54 -0.24663 0.00011 -0.00031 0.01176 0.01145 -0.23518 D55 2.97630 0.00014 -0.00123 0.01388 0.01265 2.98895 D56 -2.52036 0.00033 0.00134 0.00483 0.00617 -2.51420 D57 0.70256 0.00036 0.00041 0.00696 0.00737 0.70993 D58 1.71655 0.00010 0.00118 0.01042 0.01160 1.72814 D59 -1.34371 0.00013 0.00025 0.01254 0.01280 -1.33092 D60 -1.48916 0.00017 0.00094 0.01837 0.01931 -1.46985 D61 1.71007 0.00006 -0.00054 0.01902 0.01848 1.72855 D62 0.68473 0.00038 0.00077 0.02635 0.02713 0.71185 D63 -2.39923 0.00027 -0.00071 0.02700 0.02630 -2.37293 D64 2.75130 0.00027 0.00172 0.01903 0.02075 2.77206 D65 -0.33266 0.00015 0.00024 0.01968 0.01993 -0.31273 D66 0.00462 -0.00001 -0.00001 -0.00604 -0.00607 -0.00145 D67 -3.08830 -0.00010 -0.00014 -0.00717 -0.00733 -3.09562 D68 3.07401 -0.00001 0.00082 -0.00777 -0.00694 3.06708 D69 -0.01890 -0.00010 0.00069 -0.00890 -0.00820 -0.02710 D70 3.09929 0.00006 0.00033 0.00774 0.00805 3.10734 D71 -0.20751 -0.00018 0.00034 -0.02488 -0.02463 -0.23214 D72 0.02703 0.00010 -0.00042 0.00959 0.00918 0.03620 D73 3.00341 -0.00013 -0.00042 -0.02303 -0.02350 2.97991 D74 -0.29911 0.00004 0.00122 -0.00316 -0.00190 -0.30101 D75 1.81055 0.00006 0.00106 -0.00188 -0.00080 1.80974 D76 -2.37469 0.00002 0.00088 -0.00133 -0.00043 -2.37511 D77 2.78073 0.00014 0.00139 -0.00178 -0.00036 2.78038 D78 -1.39280 0.00016 0.00123 -0.00050 0.00074 -1.39205 D79 0.70516 0.00012 0.00105 0.00006 0.00112 0.70628 D80 0.00406 0.00008 -0.00070 0.00498 0.00427 0.00833 D81 -3.13555 0.00001 -0.00038 0.00186 0.00147 -3.13408 D82 -3.08262 -0.00001 -0.00087 0.00378 0.00289 -3.07973 D83 0.06095 -0.00008 -0.00055 0.00066 0.00009 0.06104 D84 0.01208 -0.00003 0.00045 0.00072 0.00116 0.01324 D85 -3.12571 -0.00008 0.00018 -0.00177 -0.00161 -3.12732 D86 -3.13113 0.00002 0.00019 0.00327 0.00345 -3.12768 D87 0.01426 -0.00003 -0.00008 0.00078 0.00069 0.01495 D88 3.13131 0.00008 -0.00048 0.00190 0.00143 3.13274 D89 -0.00750 0.00004 -0.00027 0.00095 0.00069 -0.00680 D90 -0.00812 0.00000 -0.00013 -0.00151 -0.00163 -0.00976 D91 3.13626 -0.00003 0.00008 -0.00246 -0.00237 3.13389 D92 -0.02375 -0.00005 -0.00003 -0.00619 -0.00624 -0.02998 D93 -2.99656 0.00017 -0.00003 0.02692 0.02681 -2.96976 D94 3.11363 0.00000 0.00026 -0.00344 -0.00317 3.11046 D95 0.14082 0.00022 0.00027 0.02967 0.02987 0.17069 D96 -0.01037 0.00003 0.00024 0.00061 0.00086 -0.00951 D97 3.13567 0.00002 0.00004 0.00023 0.00028 3.13595 D98 3.13597 -0.00003 -0.00010 -0.00249 -0.00259 3.13338 D99 -0.00117 -0.00004 -0.00029 -0.00287 -0.00317 -0.00435 D100 0.00069 -0.00002 -0.00019 -0.00128 -0.00147 -0.00078 D101 -3.13884 -0.00001 -0.00025 -0.00051 -0.00076 -3.13960 D102 3.13784 -0.00001 0.00001 -0.00089 -0.00088 3.13696 D103 -0.00169 0.00000 -0.00005 -0.00012 -0.00017 -0.00186 D104 0.00506 0.00000 -0.00001 0.00056 0.00054 0.00561 D105 -3.13848 0.00003 -0.00001 0.00173 0.00172 -3.13675 D106 -3.13859 -0.00001 0.00004 -0.00020 -0.00017 -3.13875 D107 0.00106 0.00002 0.00005 0.00096 0.00101 0.00207 D108 -0.00117 0.00001 0.00018 0.00087 0.00105 -0.00012 D109 3.13763 0.00005 -0.00004 0.00182 0.00179 3.13942 D110 -3.14080 -0.00002 0.00017 -0.00030 -0.00013 -3.14094 D111 -0.00200 0.00002 -0.00004 0.00065 0.00061 -0.00140 D112 -3.10965 -0.00010 -0.00072 -0.00116 -0.00188 -3.11153 D113 0.05887 -0.00005 -0.00085 0.00135 0.00050 0.05937 D114 -0.02676 0.00004 0.00078 -0.00176 -0.00099 -0.02775 D115 -3.14143 0.00009 0.00065 0.00075 0.00140 -3.14003 D116 3.11957 0.00005 0.00033 -0.00060 -0.00027 3.11930 D117 -0.04026 0.00005 0.00055 -0.00104 -0.00049 -0.04075 D118 0.03490 -0.00008 -0.00112 0.00003 -0.00109 0.03381 D119 -3.12493 -0.00008 -0.00090 -0.00041 -0.00131 -3.12624 D120 0.00295 0.00003 0.00000 0.00227 0.00227 0.00522 D121 -3.13489 0.00002 0.00006 0.00181 0.00187 -3.13302 D122 3.11773 -0.00002 0.00014 -0.00023 -0.00009 3.11764 D123 -0.02011 -0.00003 0.00020 -0.00069 -0.00049 -0.02060 D124 0.01177 -0.00006 -0.00041 -0.00114 -0.00155 0.01022 D125 3.10866 0.00003 0.00072 0.00078 0.00150 3.11016 D126 -3.13357 -0.00004 -0.00047 -0.00067 -0.00114 -3.13472 D127 -0.03668 0.00005 0.00066 0.00125 0.00191 -0.03477 D128 -0.00259 0.00001 0.00004 -0.00055 -0.00051 -0.00310 D129 3.10269 0.00008 0.00119 0.00215 0.00333 3.10602 D130 -3.10707 -0.00006 -0.00091 -0.00215 -0.00306 -3.11013 D131 -0.00179 0.00000 0.00024 0.00054 0.00078 -0.00101 D132 3.05818 -0.00011 -0.00132 -0.01287 -0.01419 3.04399 D133 -0.12382 -0.00003 -0.00029 -0.01115 -0.01144 -0.13525 D134 -0.02086 0.00005 0.00074 0.00108 0.00182 -0.01904 D135 3.13892 0.00004 0.00051 0.00150 0.00201 3.14093 D136 -3.11883 -0.00004 -0.00064 -0.00215 -0.00279 -3.12163 D137 0.04094 -0.00004 -0.00086 -0.00173 -0.00260 0.03834 D138 0.12664 0.00003 -0.00008 0.01032 0.01024 0.13687 D139 -3.05424 0.00011 0.00116 0.01325 0.01441 -3.03984 D140 -0.20203 -0.00006 -0.00012 -0.01724 -0.01736 -0.21939 D141 -2.27920 -0.00002 -0.00005 -0.01680 -0.01684 -2.29604 D142 1.87904 -0.00015 0.00031 -0.01820 -0.01789 1.86114 D143 0.20105 0.00005 0.00026 0.01751 0.01777 0.21882 D144 2.27860 0.00002 0.00021 0.01719 0.01739 2.29599 D145 -1.88091 0.00017 -0.00017 0.01875 0.01859 -1.86233 Item Value Threshold Converged? Maximum Force 0.002485 0.000450 NO RMS Force 0.000366 0.000300 NO Maximum Displacement 0.190650 0.001800 NO RMS Displacement 0.030919 0.001200 NO Predicted change in Energy=-1.745060D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.115006 -0.072614 0.069465 2 7 0 0.209393 -0.044522 1.540925 3 6 0 1.388590 0.145745 2.203885 4 6 0 2.636753 0.386856 1.350730 5 7 0 2.426251 0.806311 -0.024537 6 6 0 1.287275 0.522893 -0.704713 7 8 0 1.164333 0.715035 -1.910859 8 6 0 3.571782 1.288160 -0.792588 9 1 0 4.345921 1.620397 -0.097797 10 1 0 3.978280 0.503159 -1.439858 11 1 0 3.267673 2.122941 -1.426295 12 1 0 3.245639 -0.529223 1.403785 13 1 0 3.194841 1.161708 1.882262 14 8 0 1.541839 0.133214 3.417637 15 6 0 -1.111502 -0.286717 2.206477 16 6 0 -1.738695 -1.479288 1.520146 17 6 0 -1.339251 -2.042392 0.336028 18 6 0 -0.178430 -1.502854 -0.441606 19 1 0 0.720183 -2.127275 -0.331256 20 1 0 -0.392099 -1.441275 -1.512669 21 6 0 -2.261148 -3.107488 0.043410 22 6 0 -3.212275 -3.126695 1.100217 23 7 0 -2.884122 -2.108209 1.974645 24 1 0 -3.287742 -1.960750 2.885556 25 6 0 -4.254058 -4.057587 1.146004 26 6 0 -4.343233 -4.974822 0.103713 27 6 0 -3.418360 -4.965571 -0.959541 28 6 0 -2.380310 -4.041776 -0.998549 29 1 0 -1.670970 -4.043551 -1.821196 30 1 0 -3.520614 -5.693279 -1.758914 31 1 0 -5.142570 -5.709550 0.109546 32 1 0 -4.970594 -4.063703 1.962547 33 6 0 -1.122077 -0.410341 3.724931 34 6 0 -0.840387 -1.625607 4.358900 35 6 0 -0.882273 -1.758780 5.755886 36 6 0 -1.221746 -0.633351 6.481550 37 6 0 -1.521308 0.575521 5.858102 38 6 0 -1.492431 0.717222 4.486704 39 1 0 -1.729095 1.665854 4.016771 40 8 0 -1.867138 1.510586 6.805558 41 6 0 -1.593464 0.894715 8.069064 42 8 0 -1.367044 -0.501475 7.841575 43 1 0 -2.455861 1.019391 8.728445 44 1 0 -0.694218 1.344737 8.510157 45 1 0 -0.656030 -2.699191 6.245071 46 1 0 -0.555455 -2.483633 3.759774 47 1 0 -1.717583 0.602336 1.967037 48 1 0 -0.743879 0.551501 -0.206701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.474751 0.000000 3 C 2.495084 1.366098 0.000000 4 C 2.865652 2.472719 1.530986 0.000000 5 N 2.474510 2.844125 2.545379 1.453140 0.000000 6 C 1.525843 2.554736 2.934697 2.462609 1.356550 7 O 2.375534 3.661099 4.159989 3.593562 2.271338 8 C 3.813678 4.304298 3.879470 2.506081 1.460932 9 H 4.560143 4.750603 4.027176 2.557559 2.086441 10 H 4.187417 4.836272 4.484541 3.098484 2.122223 11 H 4.122751 4.780729 4.540757 3.335255 2.099151 12 H 3.433623 3.077748 2.131754 1.101253 2.120178 13 H 3.780895 3.237962 2.097180 1.092878 2.086366 14 O 3.645336 2.308475 1.223453 2.352716 3.617155 15 C 2.473254 1.498794 2.537221 3.903258 4.322943 16 C 2.742155 2.419511 3.590006 4.759805 4.995677 17 C 2.462914 2.800278 3.964586 4.768592 4.735411 18 C 1.546895 2.491498 3.488846 3.835195 3.505788 19 H 2.179094 2.846722 3.469918 3.580946 3.407444 20 H 2.152566 3.411326 4.416136 4.551380 3.899907 21 C 3.854510 4.210449 5.345256 6.157025 6.106893 22 C 4.632565 4.626211 5.752817 6.827805 6.966102 23 N 4.094890 3.743895 4.836210 6.090540 6.378966 24 H 4.803553 4.208315 5.173980 6.554890 6.983909 25 C 6.010630 6.015235 7.115236 8.202333 8.345909 26 C 6.626365 6.862932 7.967729 8.889479 8.903025 27 C 6.122463 6.605273 7.696725 8.405368 8.267304 28 C 4.808483 5.397548 6.480395 7.092447 6.896062 29 H 4.746857 5.552644 6.566002 6.945941 6.598209 30 H 6.939206 7.530626 8.596409 9.195166 8.978748 31 H 7.708357 7.923692 9.018136 9.961153 9.988067 32 H 6.736161 6.569919 7.630000 8.834790 9.076279 33 C 3.873869 2.583896 2.987684 4.516763 5.303714 34 C 4.660881 3.397477 3.570729 5.018923 5.983282 35 C 6.014408 4.679350 4.626094 6.032636 7.137179 36 C 6.573900 5.177321 5.071416 6.500319 7.596688 37 C 6.050282 4.692313 4.691003 6.135264 7.088154 38 C 4.766518 3.486270 3.719964 5.195540 5.976228 39 H 4.690864 3.579516 3.913725 5.272972 5.859854 40 O 7.197941 5.869131 5.799823 7.162607 8.098110 41 C 8.237000 6.837328 6.622229 7.955417 9.037273 42 O 7.923767 6.510926 6.308404 7.677929 8.830352 43 H 9.098338 7.739246 7.623184 8.986962 10.024725 44 H 8.597035 7.163571 6.748684 7.954262 9.103199 45 H 6.755110 5.470395 5.348393 6.657377 7.816456 46 H 4.458802 3.384900 3.621288 4.922742 5.833979 47 H 2.722998 2.076833 3.148473 4.403011 4.602101 48 H 1.097027 2.078019 3.243915 3.725771 3.185566 6 7 8 9 10 6 C 0.000000 7 O 1.227527 0.000000 8 C 2.410876 2.715661 0.000000 9 H 3.305779 3.772185 1.091974 0.000000 10 H 2.789683 2.860949 1.095640 1.784519 0.000000 11 H 2.646283 2.577022 1.091296 1.783277 1.768853 12 H 3.063968 4.106931 2.869373 2.843630 3.112697 13 H 3.277091 4.325534 2.704237 2.335811 3.476197 14 O 4.148545 5.373444 4.814620 4.736334 5.446867 15 C 3.858061 4.809927 5.779946 6.223362 6.310749 16 C 4.256198 5.001442 6.419398 7.017716 6.736136 17 C 3.816080 4.349694 6.040248 6.776828 6.157088 18 C 2.514193 2.980059 4.687967 5.508416 4.722164 19 H 2.735774 3.281942 4.473214 5.219725 4.331672 20 H 2.707591 2.688998 4.866280 5.815886 4.783966 21 C 5.131341 5.492247 7.351441 8.125650 7.359845 22 C 6.068214 6.555927 8.312466 9.005357 8.445822 23 N 5.612683 6.281548 7.802025 8.394703 8.097570 24 H 6.323709 7.070106 8.434289 8.944150 8.807674 25 C 7.423768 7.841001 9.673620 10.380086 9.760045 26 C 7.910818 8.171062 10.132904 10.910495 10.081590 27 C 7.234029 7.360392 9.380784 10.217711 9.211297 28 C 5.862911 6.002004 7.992374 8.838197 7.828337 29 H 5.554292 5.539957 7.547955 8.441172 7.261681 30 H 7.928930 7.939666 9.998817 10.868833 9.732987 31 H 8.991623 9.226828 11.212570 11.991771 11.143981 32 H 8.204393 8.687746 10.450138 11.106370 10.607305 33 C 5.128123 6.185165 6.732398 6.973962 7.315953 34 C 5.897726 6.986228 7.382079 7.569443 7.834333 35 C 7.186954 8.311880 8.485574 8.545084 8.973298 36 C 7.698991 8.828592 8.920941 8.908765 9.543617 37 C 7.138729 8.221246 8.407086 8.425490 9.138431 38 C 5.891973 6.927281 7.337789 7.477950 8.068373 39 H 5.718152 6.664292 7.167418 7.337408 7.981278 40 O 8.205487 9.262755 9.346825 9.288189 10.157298 41 C 9.242081 10.355510 10.264669 10.124254 11.028021 42 O 9.007429 10.148781 10.106610 10.008693 10.757638 43 H 10.160809 11.242474 11.271857 11.159211 12.044046 44 H 9.461267 10.604165 10.234403 9.978770 11.024667 45 H 7.903022 9.027173 9.126993 9.160258 9.528379 46 H 5.689156 6.733887 7.210028 7.466418 7.517436 47 H 4.021658 4.832827 6.005270 6.485836 6.637743 48 H 2.091512 2.563625 4.417110 5.201967 4.880758 11 12 13 14 15 11 H 0.000000 12 H 3.878636 0.000000 13 H 3.446132 1.758058 0.000000 14 O 5.513729 2.719809 2.479433 0.000000 15 C 6.179051 4.437094 4.554958 2.946773 0.000000 16 C 6.835298 5.075407 5.607652 4.118561 1.512167 17 C 6.455969 4.944795 5.763252 4.746605 2.575431 18 C 5.098199 4.009697 4.886635 4.530982 3.059732 19 H 5.074757 3.455730 4.673436 4.454114 3.630815 20 H 5.109308 4.750861 5.582760 5.525130 3.960126 21 C 7.751470 6.230792 7.167651 6.029118 3.735946 22 C 8.713879 6.967329 7.749395 6.212814 3.701693 23 N 8.204487 6.355552 6.903237 5.166753 2.552207 24 H 8.845455 6.850546 7.264999 5.290808 2.828348 25 C 10.069364 8.292241 9.125196 7.504370 5.021924 26 C 10.518795 8.890698 9.881436 8.468069 6.069928 27 C 9.755404 8.347177 9.452714 8.352298 6.102208 28 C 8.371763 7.054115 8.152154 7.233015 5.097307 29 H 7.910232 6.850113 8.030345 7.430538 5.536150 30 H 10.357836 9.080325 10.263836 9.293715 7.124539 31 H 11.594780 9.943485 10.948476 9.474318 7.074868 32 H 10.845638 8.961654 9.694621 7.883095 5.405341 33 C 7.226518 4.947605 4.950004 2.736116 1.523514 34 C 8.024727 5.160462 5.494171 3.107157 2.549324 35 C 9.158250 6.123092 6.336961 3.863078 3.849392 36 C 9.501897 6.764028 6.624343 4.196735 4.290519 37 C 8.853886 6.617038 6.196207 3.941367 3.774355 38 C 7.719987 5.788551 5.380632 3.269674 2.520403 39 H 7.402945 6.032747 5.390309 3.661551 2.733335 40 O 9.721351 7.712357 7.069949 4.999628 4.995280 41 C 10.737832 8.358855 7.827877 5.660899 5.999832 42 O 10.689321 7.919770 7.687027 5.332510 5.644976 43 H 11.708775 9.410417 8.878113 6.706086 6.785961 44 H 10.725450 8.338748 7.686824 5.692231 6.524733 45 H 9.874121 6.585577 6.983541 4.565909 4.726280 46 H 7.920363 4.880442 5.556822 3.370992 2.747428 47 H 6.219303 5.121646 4.944896 3.598354 1.102307 48 H 4.477654 4.435976 4.499959 4.305264 2.580927 16 17 18 19 20 16 C 0.000000 17 C 1.370685 0.000000 18 C 2.506682 1.497772 0.000000 19 H 3.145419 2.166504 1.099811 0.000000 20 H 3.318544 2.162434 1.093903 1.761676 0.000000 21 C 2.259367 1.438732 2.673538 3.160621 2.948049 22 C 2.249828 2.295195 3.770716 4.302578 4.197763 23 N 1.383515 2.253003 3.677702 4.278849 4.337781 24 H 2.120306 3.209887 4.576844 5.141894 5.291407 25 C 3.621417 3.634993 5.065364 5.536377 5.369205 26 C 4.583520 4.204405 5.449543 5.825452 5.541670 27 C 4.596116 3.813944 4.770305 5.057489 4.678126 28 C 3.649909 2.619626 3.406551 3.704544 3.313595 29 H 4.212434 2.961130 3.253627 3.407293 2.915912 30 H 5.628959 4.740897 5.519525 5.721795 5.284674 31 H 5.609926 5.288155 6.530142 6.884684 6.589138 32 H 4.161740 4.462949 5.941610 6.433989 6.317980 33 C 2.526647 3.767681 4.409545 4.774352 5.387778 34 C 2.981089 4.075055 4.847485 4.968361 5.891542 35 C 4.330482 5.446478 6.242580 6.305311 7.291980 36 C 5.059483 6.306079 7.055113 7.239974 8.077660 37 C 4.804931 6.113911 6.768255 7.116006 7.724691 38 C 3.699428 4.986687 5.562695 6.016608 6.470110 39 H 4.015613 5.239364 5.685279 6.268344 6.482015 40 O 6.073831 7.399806 8.028320 8.417979 8.948861 41 C 6.967446 8.275933 8.954449 9.222297 9.935277 42 O 6.407395 7.662143 8.427731 8.590397 9.451753 43 H 7.662721 9.002999 9.779480 10.102818 10.732866 44 H 7.610933 8.871589 9.407915 9.603436 10.407218 45 H 4.998524 5.984560 6.809623 6.743080 7.863494 46 H 2.724831 3.539925 4.330782 4.300089 5.376975 47 H 2.129158 3.130161 3.549982 4.321531 4.247541 48 H 2.845305 2.716118 2.143661 3.055296 2.408414 21 22 23 24 25 21 C 0.000000 22 C 1.421919 0.000000 23 N 2.261929 1.381891 0.000000 24 H 3.232135 2.133672 1.007180 0.000000 25 C 2.467811 1.397844 2.522587 2.890767 0.000000 26 C 2.797436 2.384881 3.721137 4.235250 1.391274 27 C 2.407805 2.768852 4.130299 4.881678 2.440522 28 C 1.404555 2.436054 3.582233 4.498930 2.847857 29 H 2.168244 3.427959 4.430090 5.394954 3.934059 30 H 3.394251 3.854485 5.215104 5.962978 3.413499 31 H 3.883001 3.373219 4.642073 5.019972 2.143054 32 H 3.455218 2.171009 2.859627 2.847165 1.086372 33 C 4.703794 4.317017 3.008498 2.792566 5.455509 34 C 4.778910 4.300946 3.177173 2.876214 5.281135 35 C 6.029319 5.382876 4.292701 3.750448 6.156660 36 C 6.975052 6.256014 5.025026 4.354480 7.027685 37 C 6.922612 6.261249 4.913340 4.288238 7.151048 38 C 5.912883 5.403874 4.028685 3.599771 6.448695 39 H 6.233416 5.802985 4.443863 4.106250 6.882915 40 O 8.198078 7.474268 6.121082 5.425376 8.290506 41 C 8.993027 8.207138 6.915583 6.155730 8.918117 42 O 8.270556 7.466095 6.269290 5.511868 8.112426 43 H 9.617633 8.715047 7.455139 6.611551 9.300679 44 H 9.693471 9.013408 7.709179 7.020594 9.802465 45 H 6.419011 5.760787 4.852854 4.330998 6.386825 46 H 4.136417 3.813852 2.958094 2.916000 4.794663 47 H 4.214094 4.109884 2.950919 3.143006 5.368676 48 H 3.968987 4.618456 4.051292 4.727018 5.949358 26 27 28 29 30 26 C 0.000000 27 C 1.409250 0.000000 28 C 2.436929 1.390132 0.000000 29 H 3.422503 2.155444 1.086239 0.000000 30 H 2.159227 1.085823 2.146138 2.479246 0.000000 31 H 1.085726 2.160869 3.411661 4.307589 2.474298 32 H 2.163096 3.429489 3.934227 5.020422 4.313610 33 C 6.657594 6.925844 6.089478 6.652896 7.983418 34 C 6.449325 6.788749 6.075483 6.688042 7.820308 35 C 7.366697 7.862074 7.285505 7.953263 8.883318 36 C 8.322791 8.886117 8.301296 8.987038 9.939462 37 C 8.478358 8.987923 8.310895 8.962692 10.065486 38 C 7.728974 8.103389 7.316037 7.904837 9.176916 39 H 8.139061 8.461270 7.625914 8.165938 9.524963 40 O 9.649160 10.229548 9.591462 10.261959 11.312817 41 C 10.269348 10.917367 10.354210 11.054851 11.987690 42 O 9.420353 10.079469 9.576442 10.296010 11.124841 43 H 10.671399 11.428177 10.965196 11.727931 12.497133 44 H 11.131956 11.701116 11.057709 11.692927 12.766205 45 H 7.515999 8.041976 7.566089 8.240271 9.013000 46 H 5.824094 6.052122 5.329123 5.901267 7.039170 47 H 6.439774 6.516063 5.549926 5.994760 7.534480 48 H 6.602419 6.177191 4.939951 4.957882 7.008344 31 32 33 34 35 31 H 0.000000 32 H 2.484352 0.000000 33 C 7.570799 5.591434 0.000000 34 C 7.296875 5.361476 1.399335 0.000000 35 C 8.101844 6.034605 2.449607 1.403945 0.000000 36 C 9.041189 6.800188 2.767420 2.373953 1.381456 37 C 9.255353 6.971034 2.383637 2.748859 2.422350 38 C 8.589903 6.428548 1.410269 2.435230 2.848456 39 H 9.017472 6.896011 2.182711 3.426452 3.933160 40 O 10.377639 8.009924 3.706121 4.108048 3.572187 41 C 10.934642 8.560400 4.560358 4.548018 3.591325 42 O 10.057978 7.761315 4.124933 3.697306 2.483127 43 H 11.259772 8.828312 5.371989 5.357116 4.362398 44 H 11.837275 9.508407 5.114856 5.106588 4.153696 45 H 8.175327 6.230358 3.436152 2.178121 1.083910 46 H 6.691214 5.021962 2.149608 1.084595 2.148647 47 H 7.417595 5.688059 2.114317 3.384407 4.541805 48 H 7.658280 6.623508 4.065206 5.059033 6.396014 36 37 38 39 40 36 C 0.000000 37 C 1.392766 0.000000 38 C 2.424196 1.379001 0.000000 39 H 3.408647 2.150000 1.084781 0.000000 40 O 2.262294 1.375360 2.479297 2.796515 0.000000 41 C 2.234582 2.235049 3.588177 4.127242 1.432006 42 O 1.374108 2.262274 3.571569 4.411068 2.317717 43 H 3.050103 3.051111 4.360260 4.811026 2.070111 44 H 2.882077 2.882563 4.149590 4.622186 2.075791 45 H 2.154914 3.409134 3.932340 5.017012 4.416237 46 H 3.357909 3.833311 3.413477 4.319921 5.191444 47 H 4.706761 3.896104 2.532314 2.309246 4.925299 48 H 6.809179 6.114475 4.755612 4.477740 7.166123 41 42 43 44 45 41 C 0.000000 42 O 1.432607 0.000000 43 H 1.092728 2.070046 0.000000 44 H 1.098056 2.075619 1.804684 0.000000 45 H 4.137861 2.807904 4.820207 4.635238 0.000000 46 H 5.573210 4.609634 6.369490 6.102606 2.496654 47 H 6.110289 5.987611 6.814369 6.664147 5.507136 48 H 8.326336 8.140752 9.109700 8.753017 7.224962 46 47 48 46 H 0.000000 47 H 3.753352 0.000000 48 H 4.998046 2.382398 0.000000 Stoichiometry C22H19N3O4 Framework group C1[X(C22H19N3O4)] Deg. of freedom 138 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 1.877649 1.521328 -0.632414 2 7 0 0.467864 1.411592 -0.213661 3 6 0 -0.149425 2.351135 0.562507 4 6 0 0.673112 3.581693 0.953760 5 7 0 1.856154 3.865709 0.159177 6 6 0 2.518921 2.901925 -0.527910 7 8 0 3.610355 3.089881 -1.057313 8 6 0 2.522389 5.154410 0.331523 9 1 0 1.809699 5.864308 0.756404 10 1 0 3.390071 5.070657 0.995254 11 1 0 2.871941 5.522385 -0.634569 12 1 0 0.920548 3.478029 2.021836 13 1 0 -0.022777 4.420821 0.876389 14 8 0 -1.297567 2.296810 0.981621 15 6 0 -0.179308 0.149633 -0.698439 16 6 0 0.779696 -0.980565 -0.399084 17 6 0 2.097122 -0.859343 -0.040656 18 6 0 2.756981 0.478210 0.096670 19 1 0 2.883854 0.771417 1.149056 20 1 0 3.750997 0.496780 -0.359632 21 6 0 2.625374 -2.192041 0.081055 22 6 0 1.562632 -3.083178 -0.232484 23 7 0 0.455355 -2.317618 -0.544700 24 1 0 -0.482373 -2.662309 -0.672237 25 6 0 1.721663 -4.471500 -0.197276 26 6 0 2.975022 -4.966724 0.148393 27 6 0 4.045189 -4.101179 0.450979 28 6 0 3.881474 -2.721061 0.420357 29 1 0 4.711643 -2.061740 0.657065 30 1 0 5.011315 -4.522185 0.712449 31 1 0 3.130911 -6.040648 0.182823 32 1 0 0.899151 -5.140441 -0.434329 33 6 0 -1.597076 -0.141616 -0.222831 34 6 0 -1.839640 -0.762588 1.007492 35 6 0 -3.140388 -1.067445 1.438977 36 6 0 -4.176169 -0.731705 0.588766 37 6 0 -3.942921 -0.129944 -0.645444 38 6 0 -2.669868 0.166653 -1.084774 39 1 0 -2.505392 0.635015 -2.049312 40 8 0 -5.136902 0.052828 -1.303184 41 6 0 -6.153175 -0.288772 -0.353899 42 8 0 -5.523447 -0.947365 0.751570 43 1 0 -6.871488 -0.968138 -0.819241 44 1 0 -6.649269 0.625318 -0.001682 45 1 0 -3.326254 -1.541392 2.395893 46 1 0 -1.004502 -0.992118 1.660336 47 1 0 -0.240582 0.264078 -1.793075 48 1 0 1.911866 1.281204 -1.702292 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1862567 0.1354125 0.0837246 Standard basis: 6-31G(d) (6D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 888 primitive gaussians, 473 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2710.5939595569 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 473 RedAO= T EigKep= 3.47D-04 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-13362/179473/Gau-10091.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001484 0.000514 0.001470 Ang= 0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1314.93183016 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0093 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 0.000463444 -0.000240925 -0.000306561 2 7 -0.000291103 -0.001395141 0.000294650 3 6 -0.000440317 0.001167044 0.000665353 4 6 -0.000152967 -0.000318931 -0.000026999 5 7 0.000097659 -0.000544169 -0.000194059 6 6 0.000268996 0.000160608 0.000150017 7 8 -0.000282381 0.000231490 -0.000061394 8 6 -0.000082736 0.000459886 0.000909181 9 1 0.000286604 0.000302662 0.000143899 10 1 0.000533603 -0.000708978 -0.000044558 11 1 -0.000568045 0.000137645 -0.000456557 12 1 0.000060239 -0.000390798 -0.000482115 13 1 0.000647554 0.000403093 0.000234009 14 8 -0.000521290 -0.000177566 -0.000765340 15 6 -0.000077964 0.000453614 -0.000704663 16 6 0.000550616 0.001008705 0.000378015 17 6 0.000799403 0.000059231 -0.000136880 18 6 -0.000478614 0.000333489 0.001025926 19 1 0.000193324 -0.000314754 0.000165961 20 1 -0.000195091 0.000132460 -0.000811457 21 6 0.000820121 -0.000146183 -0.000856032 22 6 -0.001098347 -0.001028737 0.000617295 23 7 0.000643427 0.000667232 -0.000978318 24 1 -0.000413447 0.000021035 0.001532897 25 6 -0.000002412 -0.000180439 -0.000509117 26 6 0.000220363 0.000565790 0.000428716 27 6 0.000583760 0.000725445 0.000199343 28 6 -0.000913628 -0.000672051 0.000053753 29 1 0.000346076 -0.000002991 -0.000391137 30 1 -0.000030029 -0.000332168 -0.000355884 31 1 -0.000406554 -0.000395327 -0.000011971 32 1 -0.000258413 -0.000004862 0.000293812 33 6 0.000162905 -0.000460058 0.000292905 34 6 0.000103100 0.000485633 0.000284513 35 6 -0.000143610 0.000638376 -0.000020844 36 6 -0.000010980 0.000249139 -0.000246209 37 6 0.000239485 -0.000347708 0.000220267 38 6 -0.000005292 -0.000380068 0.000415856 39 1 -0.000051295 0.000343140 -0.000159563 40 8 -0.000167321 -0.000001783 -0.000129294 41 6 -0.000015730 -0.000205344 -0.000400248 42 8 -0.000079323 -0.000114483 -0.000129211 43 1 -0.000548312 0.000046649 0.000336725 44 1 0.000616417 0.000197415 0.000054125 45 1 0.000076767 -0.000380175 0.000187785 46 1 0.000109748 -0.000369843 -0.000526140 47 1 -0.000131566 0.000139630 -0.000119465 48 1 -0.000456840 0.000184073 -0.000060987 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532897 RMS 0.000465224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001555471 RMS 0.000274151 Search for a local minimum. Step number 9 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -2.62D-04 DEPred=-1.75D-04 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 2.55D-01 DXNew= 1.9607D+00 7.6490D-01 Trust test= 1.50D+00 RLast= 2.55D-01 DXMaxT set to 1.17D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00088 0.00481 0.00618 0.00641 0.00892 Eigenvalues --- 0.01204 0.01312 0.01372 0.01476 0.01739 Eigenvalues --- 0.01865 0.01956 0.02282 0.02551 0.02623 Eigenvalues --- 0.02737 0.02789 0.02810 0.02812 0.02816 Eigenvalues --- 0.02817 0.02819 0.02837 0.02857 0.02863 Eigenvalues --- 0.02864 0.02866 0.02866 0.02885 0.03051 Eigenvalues --- 0.03090 0.03122 0.03682 0.03729 0.03983 Eigenvalues --- 0.04722 0.05321 0.05779 0.05947 0.06072 Eigenvalues --- 0.06544 0.06659 0.07399 0.07445 0.07547 Eigenvalues --- 0.07652 0.08568 0.09128 0.09982 0.10891 Eigenvalues --- 0.11771 0.12024 0.12081 0.15112 0.15540 Eigenvalues --- 0.15919 0.15974 0.15991 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16036 0.16132 Eigenvalues --- 0.17070 0.19679 0.20619 0.22000 0.22405 Eigenvalues --- 0.22581 0.22651 0.23476 0.23672 0.23798 Eigenvalues --- 0.23908 0.24095 0.24499 0.24594 0.24857 Eigenvalues --- 0.24889 0.24931 0.25146 0.25405 0.26456 Eigenvalues --- 0.27904 0.28938 0.29943 0.30849 0.31055 Eigenvalues --- 0.31668 0.31769 0.31839 0.31944 0.32091 Eigenvalues --- 0.32126 0.32138 0.32140 0.32185 0.32233 Eigenvalues --- 0.32471 0.32829 0.33251 0.33303 0.33330 Eigenvalues --- 0.33360 0.33375 0.33389 0.33618 0.34334 Eigenvalues --- 0.35171 0.37533 0.37716 0.37848 0.39532 Eigenvalues --- 0.43495 0.45613 0.46348 0.48240 0.48842 Eigenvalues --- 0.49420 0.49780 0.50889 0.50993 0.52728 Eigenvalues --- 0.53293 0.54142 0.55631 0.55880 0.56572 Eigenvalues --- 0.56782 0.56962 0.57242 0.58924 0.63849 Eigenvalues --- 0.73994 0.99795 1.00747 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-5.68303957D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.77209 -0.83020 0.01044 0.08732 -0.03965 Iteration 1 RMS(Cart)= 0.06589992 RMS(Int)= 0.00538025 Iteration 2 RMS(Cart)= 0.00580079 RMS(Int)= 0.00014436 Iteration 3 RMS(Cart)= 0.00006520 RMS(Int)= 0.00013630 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00013630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78688 -0.00017 -0.00032 0.00043 0.00006 2.78693 R2 2.88343 0.00024 0.00160 0.00155 0.00305 2.88648 R3 2.92321 -0.00001 0.00051 -0.00019 0.00028 2.92348 R4 2.07308 0.00048 0.00033 0.00122 0.00155 2.07463 R5 2.58155 -0.00053 0.00150 -0.00164 -0.00010 2.58145 R6 2.83231 -0.00086 -0.00059 -0.00346 -0.00403 2.82828 R7 2.89314 0.00028 -0.00085 -0.00142 -0.00214 2.89100 R8 2.31199 -0.00082 0.00025 -0.00015 0.00009 2.31208 R9 2.74604 -0.00014 -0.00115 -0.00081 -0.00192 2.74412 R10 2.08107 0.00033 -0.00063 0.00027 -0.00036 2.08071 R11 2.06524 0.00073 0.00084 0.00170 0.00254 2.06778 R12 2.56351 0.00040 -0.00002 0.00033 0.00028 2.56379 R13 2.76076 -0.00009 -0.00162 -0.00216 -0.00378 2.75698 R14 2.31969 0.00013 -0.00002 0.00029 0.00027 2.31996 R15 2.06353 0.00039 0.00045 0.00105 0.00149 2.06502 R16 2.07046 0.00073 0.00063 0.00242 0.00304 2.07350 R17 2.06225 0.00053 -0.00067 -0.00066 -0.00133 2.06092 R18 2.85758 -0.00080 0.00171 -0.00195 -0.00021 2.85737 R19 2.87903 0.00022 0.00230 0.00035 0.00265 2.88167 R20 2.08306 0.00021 -0.00008 0.00073 0.00065 2.08371 R21 2.59022 0.00042 0.00172 0.00167 0.00334 2.59356 R22 2.61446 0.00021 -0.00509 -0.00358 -0.00856 2.60590 R23 2.83038 -0.00016 -0.00197 -0.00122 -0.00322 2.82716 R24 2.71881 0.00080 -0.00233 -0.00040 -0.00287 2.71594 R25 2.07834 0.00035 -0.00046 0.00041 -0.00005 2.07829 R26 2.06718 0.00084 -0.00061 0.00103 0.00043 2.06760 R27 2.68704 0.00127 0.00137 0.00346 0.00480 2.69184 R28 2.65422 0.00041 0.00059 0.00108 0.00167 2.65589 R29 2.61139 0.00087 -0.00464 -0.00233 -0.00685 2.60454 R30 2.64154 0.00009 0.00109 0.00096 0.00206 2.64360 R31 1.90330 0.00156 0.00090 0.00202 0.00292 1.90622 R32 2.62913 -0.00026 0.00053 0.00001 0.00054 2.62966 R33 2.05294 0.00039 -0.00001 0.00055 0.00054 2.05349 R34 2.66310 0.00040 0.00048 0.00076 0.00122 2.66432 R35 2.05172 0.00057 -0.00009 0.00079 0.00070 2.05242 R36 2.62697 -0.00042 0.00084 -0.00007 0.00075 2.62771 R37 2.05191 0.00049 -0.00019 0.00065 0.00046 2.05237 R38 2.05269 0.00052 -0.00015 0.00072 0.00056 2.05326 R39 2.64436 -0.00027 0.00218 0.00116 0.00335 2.64771 R40 2.66502 0.00000 -0.00085 -0.00089 -0.00174 2.66329 R41 2.65307 0.00000 0.00006 -0.00038 -0.00032 2.65275 R42 2.04959 0.00061 -0.00028 0.00117 0.00089 2.05047 R43 2.61057 -0.00020 0.00113 0.00093 0.00205 2.61262 R44 2.04829 0.00043 -0.00007 0.00055 0.00048 2.04877 R45 2.63195 -0.00036 0.00009 -0.00037 -0.00027 2.63168 R46 2.59669 -0.00012 0.00065 0.00048 0.00114 2.59783 R47 2.60593 -0.00012 0.00107 0.00082 0.00188 2.60781 R48 2.59905 -0.00007 0.00044 0.00051 0.00096 2.60002 R49 2.04994 0.00038 -0.00021 0.00052 0.00031 2.05025 R50 2.70610 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-0.00007 0.00122 -3.13179 D122 3.11764 0.00001 -0.00022 0.00155 0.00133 3.11897 D123 -0.02060 0.00000 -0.00051 0.00045 -0.00006 -0.02066 D124 0.01022 -0.00001 -0.00120 -0.00081 -0.00201 0.00821 D125 3.11016 -0.00001 0.00102 -0.00085 0.00018 3.11034 D126 -3.13472 0.00000 -0.00090 0.00029 -0.00062 -3.13533 D127 -0.03477 0.00000 0.00132 0.00024 0.00157 -0.03320 D128 -0.00310 0.00001 -0.00028 -0.00032 -0.00060 -0.00371 D129 3.10602 -0.00002 0.00237 -0.00025 0.00214 3.10815 D130 -3.11013 0.00001 -0.00214 -0.00030 -0.00245 -3.11258 D131 -0.00101 -0.00002 0.00052 -0.00023 0.00029 -0.00072 D132 3.04399 -0.00002 -0.00981 -0.01515 -0.02494 3.01905 D133 -0.13525 -0.00002 -0.00781 -0.01518 -0.02296 -0.15821 D134 -0.01904 0.00001 0.00135 0.00121 0.00257 -0.01647 D135 3.14093 0.00000 0.00148 0.00107 0.00255 -3.13971 D136 -3.12163 0.00004 -0.00184 0.00112 -0.00072 -3.12235 D137 0.03834 0.00003 -0.00171 0.00097 -0.00074 0.03760 D138 0.13687 0.00004 0.00701 0.01553 0.02250 0.15938 D139 -3.03984 0.00001 0.00990 0.01562 0.02549 -3.01435 D140 -0.21939 -0.00003 -0.01188 -0.02489 -0.03677 -0.25616 D141 -2.29604 -0.00001 -0.01149 -0.02402 -0.03547 -2.33151 D142 1.86114 -0.00015 -0.01239 -0.02589 -0.03831 1.82283 D143 0.21882 0.00003 0.01215 0.02482 0.03697 0.25579 D144 2.29599 0.00000 0.01185 0.02391 0.03573 2.33172 D145 -1.86233 0.00016 0.01288 0.02603 0.03895 -1.82338 Item Value Threshold Converged? Maximum Force 0.001555 0.000450 NO RMS Force 0.000274 0.000300 YES Maximum Displacement 0.377450 0.001800 NO RMS Displacement 0.066716 0.001200 NO Predicted change in Energy=-2.508439D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.132857 -0.093256 0.059606 2 7 0 0.214070 -0.047194 1.531428 3 6 0 1.373098 0.215494 2.205024 4 6 0 2.628609 0.473772 1.369900 5 7 0 2.441279 0.805074 -0.031460 6 6 0 1.321679 0.466778 -0.718977 7 8 0 1.216223 0.600899 -1.934735 8 6 0 3.598244 1.269279 -0.789370 9 1 0 4.264344 1.815230 -0.116778 10 1 0 4.149130 0.434229 -1.240120 11 1 0 3.263715 1.927688 -1.591851 12 1 0 3.280021 -0.405922 1.488819 13 1 0 3.135615 1.302848 1.872796 14 8 0 1.506576 0.239886 3.420979 15 6 0 -1.108762 -0.275619 2.193190 16 6 0 -1.750034 -1.462988 1.511109 17 6 0 -1.345978 -2.045136 0.335748 18 6 0 -0.175025 -1.525685 -0.437075 19 1 0 0.716388 -2.157899 -0.313739 20 1 0 -0.378966 -1.470782 -1.510626 21 6 0 -2.276064 -3.102907 0.050016 22 6 0 -3.234777 -3.097626 1.103548 23 7 0 -2.904130 -2.069692 1.960076 24 1 0 -3.286034 -1.935868 2.884074 25 6 0 -4.287921 -4.017065 1.153944 26 6 0 -4.380365 -4.947043 0.122911 27 6 0 -3.449795 -4.961129 -0.936167 28 6 0 -2.401434 -4.048763 -0.981919 29 1 0 -1.689016 -4.067895 -1.802077 30 1 0 -3.555938 -5.697305 -1.727573 31 1 0 -5.188031 -5.673081 0.134976 32 1 0 -5.010491 -4.005779 1.965481 33 6 0 -1.116426 -0.410642 3.712098 34 6 0 -0.794924 -1.624779 4.333072 35 6 0 -0.830681 -1.774869 5.728343 36 6 0 -1.208365 -0.668701 6.466696 37 6 0 -1.547653 0.536229 5.856426 38 6 0 -1.522119 0.695238 4.485862 39 1 0 -1.788096 1.642153 4.027921 40 8 0 -1.922636 1.449486 6.814742 41 6 0 -1.597112 0.836808 8.067529 42 8 0 -1.357044 -0.555211 7.828625 43 1 0 -2.439254 0.946309 8.754959 44 1 0 -0.689154 1.300264 8.477597 45 1 0 -0.573006 -2.712387 6.207999 46 1 0 -0.482469 -2.465701 3.722675 47 1 0 -1.708601 0.619314 1.958399 48 1 0 -0.713750 0.540715 -0.234685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.474781 0.000000 3 C 2.497267 1.366046 0.000000 4 C 2.875269 2.475378 1.529853 0.000000 5 N 2.478731 2.851217 2.547641 1.452124 0.000000 6 C 1.527458 2.560330 2.935229 2.464046 1.356697 7 O 2.373379 3.665873 4.160619 3.596054 2.272643 8 C 3.819184 4.309505 3.876613 2.497092 1.458931 9 H 4.554407 4.752886 4.038468 2.585604 2.085968 10 H 4.254172 4.837142 4.429810 3.020886 2.124886 11 H 4.076003 4.791175 4.574090 3.359940 2.090809 12 H 3.470598 3.087159 2.129662 1.101063 2.116896 13 H 3.775357 3.236444 2.097423 1.094224 2.087120 14 O 3.646494 2.307247 1.223502 2.349593 3.621111 15 C 2.475289 1.496660 2.530012 3.899659 4.326633 16 C 2.743775 2.421279 3.612862 4.789937 5.009065 17 C 2.464354 2.802709 3.999752 4.817854 4.754141 18 C 1.547041 2.492455 3.522652 3.888876 3.527323 19 H 2.177762 2.848164 3.522560 3.662912 3.440079 20 H 2.150620 3.410628 4.440642 4.596110 3.914235 21 C 3.854995 4.211025 5.382585 6.212129 6.126360 22 C 4.632171 4.624150 5.781221 6.870599 6.981183 23 N 4.091622 3.741311 4.855590 6.117902 6.387793 24 H 4.802255 4.200889 5.176580 6.563695 6.986789 25 C 6.011416 6.014174 7.146080 8.249403 8.363034 26 C 6.628154 6.863037 8.005581 8.947958 8.924434 27 C 6.125613 6.607548 7.741111 8.473670 8.292909 28 C 4.811802 5.400956 6.525916 7.161404 6.922064 29 H 4.752140 5.558779 6.616708 7.023537 6.628744 30 H 6.943096 7.533778 8.644184 9.269583 9.006906 31 H 7.710510 7.923596 9.055872 10.020414 10.010023 32 H 6.737523 6.569234 7.656809 8.875638 9.091807 33 C 3.873259 2.580239 2.976751 4.504816 5.305606 34 C 4.633449 3.369874 3.551832 4.990479 5.952003 35 C 5.990894 4.657302 4.607815 6.001592 7.108949 36 C 6.571211 5.173631 5.060395 6.481122 7.597232 37 C 6.068236 4.706342 4.686832 6.129762 7.116956 38 C 4.790867 3.506314 3.716807 5.194883 6.010556 39 H 4.738062 3.618707 3.918093 5.285591 5.921730 40 O 7.227515 5.892281 5.799491 7.163251 8.144293 41 C 8.245280 6.839770 6.601298 7.927594 9.050040 42 O 7.924069 6.510082 6.298615 7.658941 8.835076 43 H 9.127191 7.759289 7.613788 8.969148 10.051901 44 H 8.572058 7.133073 6.691396 7.887332 9.080137 45 H 6.720181 5.439950 5.327628 6.618849 7.771055 46 H 4.407403 3.337051 3.596554 4.884144 5.774063 47 H 2.739369 2.079231 3.117814 4.379373 4.606034 48 H 1.097848 2.079818 3.226900 3.708172 3.172601 6 7 8 9 10 6 C 0.000000 7 O 1.227671 0.000000 8 C 2.414893 2.726282 0.000000 9 H 3.292453 3.751081 1.092764 0.000000 10 H 2.875261 3.018644 1.097251 1.783911 0.000000 11 H 2.582183 2.463769 1.090591 1.785986 1.771467 12 H 3.077510 4.122338 2.845647 2.912104 2.984680 13 H 3.272104 4.321353 2.702273 2.344135 3.387028 14 O 4.150289 5.375714 4.812667 4.754232 5.361596 15 C 3.865089 4.818050 5.782584 6.211109 6.319567 16 C 4.258251 4.993211 6.431295 7.040560 6.780032 17 C 3.812945 4.326832 6.057769 6.825169 6.231117 18 C 2.507888 2.949732 4.708874 5.565277 4.815024 19 H 2.723881 3.238585 4.502984 5.330342 4.400116 20 H 2.696857 2.648841 4.883271 5.856707 4.919948 21 C 5.126184 5.463835 7.370758 8.184915 7.447073 22 C 6.065300 6.536180 8.327254 9.047771 8.514039 23 N 5.609677 6.267290 7.809548 8.413856 8.139985 24 H 6.323425 7.065864 8.435665 8.948970 8.826551 25 C 7.421610 7.820558 9.690897 10.429364 9.835110 26 C 7.907689 8.144654 10.155448 10.978015 10.176848 27 C 7.230236 7.328371 9.408208 10.300407 9.324480 28 C 5.858397 5.967802 8.019649 8.920061 7.941899 29 H 5.549833 5.500514 7.580641 8.537792 7.393840 30 H 7.924919 7.904671 10.029748 10.963105 9.859077 31 H 8.989073 9.201142 11.236076 12.061740 11.241561 32 H 8.204052 8.672090 10.465455 11.146413 10.671842 33 C 5.133093 6.192834 6.731527 6.969038 7.277661 34 C 5.863260 6.948652 7.342677 7.565119 7.729402 35 C 7.157204 8.279907 8.447650 8.544796 8.845231 36 C 7.702229 8.835980 8.916823 8.914179 9.450620 37 C 7.174526 8.267127 8.437074 8.431745 9.100808 38 C 5.935464 6.980793 7.373988 7.478090 8.063377 39 H 5.795279 6.757471 7.235882 7.337610 8.028822 40 O 8.261248 9.334125 9.398676 9.298304 10.137943 41 C 9.266011 10.393065 10.277325 10.114191 10.945944 42 O 9.015627 10.162751 10.107100 10.017406 10.655472 43 H 10.204412 11.302715 11.298225 11.153518 11.982096 44 H 9.450668 10.608310 10.210750 9.933057 10.890043 45 H 7.853657 8.971250 9.067313 9.159808 9.363453 46 H 5.619845 6.655515 7.138686 7.456541 7.381778 47 H 4.046506 4.869438 6.011264 6.435266 6.676661 48 H 2.093557 2.572662 4.408149 5.140011 4.966875 11 12 13 14 15 11 H 0.000000 12 H 3.864780 0.000000 13 H 3.522870 1.757323 0.000000 14 O 5.573569 2.701003 2.486067 0.000000 15 C 6.188671 4.446856 4.539708 2.934826 0.000000 16 C 6.801670 5.139974 5.625854 4.141605 1.512055 17 C 6.383435 5.041474 5.801396 4.782995 2.576345 18 C 5.008415 4.110995 4.929142 4.563946 3.058238 19 H 4.981412 3.590383 4.755036 4.507981 3.627512 20 H 4.982501 4.849616 5.611848 5.549989 3.959705 21 C 7.661055 6.341448 7.212453 6.070092 3.734882 22 C 8.645770 7.059482 7.780604 6.244189 3.697429 23 N 8.163182 6.421365 6.918104 5.188710 2.548801 24 H 8.823841 6.884805 7.262888 5.290679 2.823874 25 C 9.995333 8.392034 9.161174 7.539050 5.018516 26 C 10.422778 9.009384 9.930418 8.511026 6.067260 27 C 9.641417 8.480618 9.512902 8.402433 6.101419 28 C 8.257354 7.187055 8.212676 7.283581 5.097934 29 H 7.779509 6.995096 8.101027 7.486595 5.538971 30 H 10.230670 9.223570 10.331587 9.348095 7.124306 31 H 11.497201 10.063983 10.998485 9.517287 7.071723 32 H 10.785320 9.050898 9.723639 7.913046 5.402724 33 C 7.265348 4.926635 4.939528 2.718101 1.524917 34 C 8.012320 5.116694 5.483894 3.099321 2.549083 35 C 9.168328 6.061802 6.330015 3.853043 3.849985 36 C 9.575014 6.707750 6.622770 4.180051 4.292702 37 C 8.975647 6.577999 6.195967 3.917593 3.777701 38 C 7.833372 5.766746 5.375108 3.242578 2.523841 39 H 7.562021 6.027226 5.385408 3.631748 2.739632 40 O 9.889273 7.673046 7.073206 4.973957 4.999713 41 C 10.868361 8.283129 7.809649 5.619575 5.998653 42 O 10.782466 7.856067 7.688190 5.315999 5.647827 43 H 11.855101 9.345342 8.863997 6.672327 6.805889 44 H 10.835710 8.216352 7.632317 5.613824 6.492554 45 H 9.853344 6.514312 6.976387 4.561585 4.726898 46 H 7.847289 4.836231 5.542071 3.371576 2.743725 47 H 6.248203 5.114485 4.892952 3.552530 1.102651 48 H 4.425587 4.451606 4.454205 4.287683 2.591720 16 17 18 19 20 16 C 0.000000 17 C 1.372454 0.000000 18 C 2.505993 1.496066 0.000000 19 H 3.145824 2.165156 1.099784 0.000000 20 H 3.318247 2.161964 1.094129 1.761950 0.000000 21 C 2.258502 1.437213 2.671938 3.159134 2.949308 22 C 2.245575 2.294518 3.769164 4.301569 4.199545 23 N 1.378985 2.250974 3.672913 4.276233 4.333696 24 H 2.113751 3.204641 4.569098 5.127835 5.289682 25 C 3.618251 3.634966 5.065000 5.536578 5.372469 26 C 4.580870 4.204030 5.450153 5.826396 5.546534 27 C 4.595142 3.814030 4.772366 5.059900 4.684284 28 C 3.650443 2.620067 3.408764 3.707107 3.319020 29 H 4.215028 2.963026 3.258563 3.413093 2.923384 30 H 5.628480 4.741261 5.522533 5.725303 5.291854 31 H 5.606999 5.288068 6.531337 6.886219 6.595031 32 H 4.159665 4.464169 5.941790 6.434800 6.321436 33 C 2.520564 3.758192 4.398316 4.755994 5.380017 34 C 2.983604 4.056965 4.811278 4.915398 5.860507 35 C 4.327534 5.423897 6.205188 6.248751 7.259420 36 C 5.047984 6.285064 7.033083 7.203935 8.060328 37 C 4.787443 6.097705 6.763413 7.103179 7.724466 38 C 3.682261 4.976357 5.566189 6.015602 6.477368 39 H 3.997211 5.236766 5.707310 6.289901 6.507804 40 O 6.053167 7.383921 8.030855 8.413853 8.956709 41 C 6.949755 8.255248 8.940469 9.195989 9.927230 42 O 6.394491 7.639582 8.405997 8.553702 9.434856 43 H 7.665057 9.001506 9.784220 10.091356 10.745666 44 H 7.569214 8.826825 9.365986 9.551023 10.370126 45 H 5.000718 5.960373 6.761927 6.671062 7.820256 46 H 2.739194 3.520483 4.275707 4.221924 5.328041 47 H 2.130204 3.140667 3.562467 4.330831 4.262694 48 H 2.852456 2.722449 2.145039 3.055170 2.405457 21 22 23 24 25 21 C 0.000000 22 C 1.424460 0.000000 23 N 2.260603 1.378265 0.000000 24 H 3.227057 2.126636 1.008728 0.000000 25 C 2.470204 1.398935 2.521307 2.885915 0.000000 26 C 2.798970 2.386287 3.719354 4.229510 1.391558 27 C 2.408981 2.771157 4.128726 4.875783 2.441777 28 C 1.405436 2.438912 3.581167 4.493633 2.849868 29 H 2.169349 3.431246 4.429798 5.390363 3.936362 30 H 3.395409 3.857035 5.213750 5.957226 3.414988 31 H 3.884915 3.374359 4.640216 5.014169 2.142634 32 H 3.458507 2.172748 2.860982 2.846418 1.086659 33 C 4.690830 4.302537 3.002984 2.778334 5.441398 34 C 4.766887 4.307202 3.205902 2.898621 5.294424 35 C 6.008012 5.377554 4.311142 3.760924 6.156710 36 C 6.945438 6.226506 5.014780 4.331005 6.994322 37 C 6.891175 6.216200 4.879795 4.238881 7.096118 38 C 5.888214 5.362748 3.991790 3.549626 6.399776 39 H 6.211074 5.754160 4.393098 4.044063 6.821702 40 O 8.161538 7.417256 6.075832 5.363733 8.217201 41 C 8.958953 8.164481 6.888906 6.116241 8.865562 42 O 8.236632 7.430775 6.255158 5.484141 8.070058 43 H 9.602021 8.690820 7.448678 6.594791 9.264344 44 H 9.640037 8.955347 7.664255 6.964470 9.739662 45 H 6.401068 5.769650 4.887949 4.360273 6.406735 46 H 4.136597 3.851540 3.021261 2.973879 4.846295 47 H 4.221240 4.107995 2.942796 3.142312 5.366195 48 H 3.974652 4.624280 4.053266 4.740967 5.956202 26 27 28 29 30 26 C 0.000000 27 C 1.409896 0.000000 28 C 2.437976 1.390527 0.000000 29 H 3.423717 2.155923 1.086537 0.000000 30 H 2.160293 1.086069 2.146293 2.479098 0.000000 31 H 1.086094 2.162334 3.413354 4.309513 2.476571 32 H 2.162892 3.430457 3.936521 5.023002 4.314584 33 C 6.641875 6.910709 6.076262 6.641497 7.968064 34 C 6.451224 6.778234 6.058523 6.663953 7.806414 35 C 7.354170 7.837583 7.257098 7.918455 8.854559 36 C 8.283079 8.845978 8.266202 8.953108 9.896666 37 C 8.423997 8.943065 8.277322 8.937036 10.020340 38 C 7.683766 8.069004 7.292144 7.890086 9.143730 39 H 8.086191 8.426550 7.606656 8.161087 9.493083 40 O 9.577924 10.173731 9.552377 10.234532 11.256796 41 C 10.213540 10.868075 10.315437 11.021510 11.936317 42 O 9.370523 10.030618 9.535268 10.256684 11.072362 43 H 10.630699 11.394601 10.943444 11.711366 12.460661 44 H 11.065924 11.638090 11.001201 11.639955 12.701572 45 H 7.517844 8.023208 7.538167 8.200256 8.987821 46 H 5.857385 6.061105 5.321815 5.877556 7.042349 47 H 6.441403 6.523160 5.560255 6.009284 7.543124 48 H 6.609647 6.184521 4.946710 4.964589 7.015671 31 32 33 34 35 31 H 0.000000 32 H 2.482371 0.000000 33 C 7.554272 5.580270 0.000000 34 C 7.301517 5.389402 1.401107 0.000000 35 C 8.091249 6.050363 2.451124 1.403776 0.000000 36 C 8.998457 6.771498 2.768187 2.374314 1.382540 37 C 9.194720 6.910900 2.383415 2.749029 2.423144 38 C 8.539590 6.373431 1.409350 2.436110 2.850136 39 H 8.956966 6.821776 2.182854 3.428170 3.934986 40 O 10.296263 7.925282 3.706272 4.108713 3.573387 41 C 10.871925 8.505104 4.555982 4.544126 3.588881 42 O 10.003064 7.722082 4.126087 3.698492 2.485117 43 H 11.210540 8.788142 5.387173 5.372838 4.376382 44 H 11.767190 9.446465 5.081314 5.073869 4.127332 45 H 8.182040 6.274001 3.438439 2.178874 1.084162 46 H 6.730615 5.095346 2.150647 1.085064 2.149699 47 H 7.417920 5.682782 2.118239 3.392614 4.551410 48 H 7.665970 6.631238 4.079745 5.055725 6.397914 36 37 38 39 40 36 C 0.000000 37 C 1.392624 0.000000 38 C 2.425382 1.379994 0.000000 39 H 3.409363 2.150421 1.084943 0.000000 40 O 2.262308 1.375871 2.480522 2.796711 0.000000 41 C 2.231670 2.231988 3.585249 4.123529 1.432067 42 O 1.374714 2.262110 3.572806 4.411300 2.316606 43 H 3.059329 3.060165 4.373713 4.822146 2.069909 44 H 2.861840 2.862046 4.122358 4.596104 2.075772 45 H 2.155749 3.409845 3.934270 5.019084 4.417106 46 H 3.359432 3.833940 3.413922 4.321146 5.192654 47 H 4.715290 3.902233 2.535470 2.309857 4.931436 48 H 6.827579 6.147931 4.791753 4.531799 7.209833 41 42 43 44 45 41 C 0.000000 42 O 1.432629 0.000000 43 H 1.092590 2.069743 0.000000 44 H 1.098788 2.076061 1.806948 0.000000 45 H 4.135629 2.809724 4.832798 4.611500 0.000000 46 H 5.570166 4.612340 6.387073 6.069143 2.499177 47 H 6.114017 5.996887 6.843537 6.633469 5.518053 48 H 8.354326 8.162834 9.162727 8.745364 7.218772 46 47 48 46 H 0.000000 47 H 3.759440 0.000000 48 H 4.975211 2.409466 0.000000 Stoichiometry C22H19N3O4 Framework group C1[X(C22H19N3O4)] Deg. of freedom 138 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 1.912005 1.498512 -0.614804 2 7 0 0.493864 1.410803 -0.219629 3 6 0 -0.144143 2.391168 0.486000 4 6 0 0.672178 3.627472 0.867605 5 7 0 1.911337 3.857492 0.146328 6 6 0 2.586273 2.862696 -0.482536 7 8 0 3.707545 3.011788 -0.959712 8 6 0 2.590011 5.135176 0.334489 9 1 0 1.840716 5.908016 0.522658 10 1 0 3.290607 5.101602 1.178289 11 1 0 3.154605 5.380180 -0.565842 12 1 0 0.845895 3.574979 1.953610 13 1 0 -0.003530 4.472471 0.704142 14 8 0 -1.307384 2.361807 0.864106 15 6 0 -0.169146 0.161792 -0.709917 16 6 0 0.767879 -0.987148 -0.412876 17 6 0 2.083250 -0.890140 -0.033378 18 6 0 2.761952 0.434376 0.119048 19 1 0 2.879790 0.720707 1.174346 20 1 0 3.761920 0.440701 -0.324958 21 6 0 2.584549 -2.231499 0.089246 22 6 0 1.506691 -3.100997 -0.244341 23 7 0 0.424893 -2.313074 -0.573745 24 1 0 -0.524305 -2.639428 -0.673984 25 6 0 1.639067 -4.493329 -0.214226 26 6 0 2.877636 -5.014475 0.147421 27 6 0 3.961293 -4.171597 0.468438 28 6 0 3.826084 -2.787917 0.441728 29 1 0 4.666975 -2.146656 0.691228 30 1 0 4.915727 -4.612752 0.740439 31 1 0 3.010411 -6.091957 0.179076 32 1 0 0.807902 -5.146274 -0.466526 33 6 0 -1.588634 -0.112617 -0.225022 34 6 0 -1.826839 -0.689191 1.029538 35 6 0 -3.125583 -0.979672 1.476157 36 6 0 -4.164696 -0.679021 0.615187 37 6 0 -3.935446 -0.123253 -0.640985 38 6 0 -2.663556 0.161795 -1.094223 39 1 0 -2.504107 0.596429 -2.075432 40 8 0 -5.132046 0.033446 -1.301754 41 6 0 -6.141591 -0.245121 -0.325007 42 8 0 -5.511992 -0.890178 0.788515 43 1 0 -6.889139 -0.915082 -0.756373 44 1 0 -6.599705 0.696497 0.007892 45 1 0 -3.309018 -1.417589 2.450831 46 1 0 -0.988073 -0.892098 1.687311 47 1 0 -0.232408 0.277864 -1.804615 48 1 0 1.960681 1.268881 -1.687263 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1856604 0.1361525 0.0837229 Standard basis: 6-31G(d) (6D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 888 primitive gaussians, 473 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2711.1210041567 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 473 RedAO= T EigKep= 3.47D-04 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-13362/179473/Gau-10091.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.002510 0.000765 0.006358 Ang= 0.79 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1314.93221211 A.U. after 12 cycles NFock= 12 Conv=0.87D-08 -V/T= 2.0093 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 0.000957249 -0.000613556 -0.000923514 2 7 0.000440061 -0.001199867 -0.000060054 3 6 -0.000155291 -0.000485000 0.000594775 4 6 0.000219411 -0.000206134 -0.000007598 5 7 0.000063926 -0.000728851 0.000155846 6 6 -0.000956968 0.002041473 -0.000022907 7 8 -0.000291876 -0.000617404 0.000044424 8 6 0.000294015 0.000811134 0.000441561 9 1 0.000371876 0.000362547 0.000045652 10 1 0.000388821 -0.000459207 0.000407171 11 1 -0.000452945 -0.000219641 -0.000189541 12 1 -0.000018617 -0.000481249 -0.000340508 13 1 0.000457664 0.000174372 -0.000159750 14 8 -0.000379023 0.000902331 -0.000688035 15 6 -0.001071148 0.000411316 0.000387276 16 6 0.004617300 0.001808133 -0.002821161 17 6 0.000374287 0.001288345 0.001461688 18 6 -0.000181304 0.000632029 0.000698079 19 1 0.000142397 -0.000352469 0.000143797 20 1 -0.000071751 0.000014558 -0.000542016 21 6 -0.001017954 -0.001250807 -0.000420700 22 6 -0.001275425 -0.003832360 -0.003169987 23 7 -0.002026814 0.001242523 0.004383272 24 1 -0.000293415 0.000353299 0.000510405 25 6 0.000654488 0.000112820 -0.000552984 26 6 0.000380682 0.000631194 0.000355482 27 6 0.000558392 0.000943612 0.000453265 28 6 -0.001011790 -0.000419612 0.000476586 29 1 0.000247469 -0.000004501 -0.000220582 30 1 -0.000066127 -0.000249887 -0.000189195 31 1 -0.000180991 -0.000270831 -0.000151576 32 1 -0.000078097 0.000099238 0.000202632 33 6 0.000366512 -0.001712863 0.000477317 34 6 -0.000298722 0.001147866 -0.000119726 35 6 -0.000497797 0.001101056 0.000162250 36 6 0.000357998 -0.000120481 -0.000603698 37 6 0.000446030 -0.000192894 -0.000324315 38 6 -0.000455695 -0.000333975 0.000970565 39 1 0.000023381 0.000206283 -0.000203427 40 8 -0.000064868 -0.000192423 -0.000073046 41 6 -0.000257726 -0.000222197 -0.000359856 42 8 -0.000009178 0.000036722 -0.000198357 43 1 -0.000260932 0.000067497 0.000252527 44 1 0.000335747 0.000103195 0.000083667 45 1 0.000073430 -0.000259924 0.000037936 46 1 0.000004964 -0.000252456 -0.000393274 47 1 -0.000111974 0.000133822 0.000112438 48 1 -0.000289671 0.000053224 -0.000122804 ------------------------------------------------------------------- Cartesian Forces: Max 0.004617300 RMS 0.000922584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003871621 RMS 0.000444875 Search for a local minimum. Step number 10 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 DE= -3.82D-04 DEPred=-2.51D-04 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 5.41D-01 DXNew= 1.9607D+00 1.6218D+00 Trust test= 1.52D+00 RLast= 5.41D-01 DXMaxT set to 1.62D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00054 0.00300 0.00611 0.00648 0.00891 Eigenvalues --- 0.01208 0.01317 0.01356 0.01503 0.01735 Eigenvalues --- 0.01861 0.01945 0.02269 0.02555 0.02638 Eigenvalues --- 0.02786 0.02800 0.02810 0.02815 0.02816 Eigenvalues --- 0.02819 0.02833 0.02846 0.02856 0.02863 Eigenvalues --- 0.02864 0.02866 0.02871 0.02885 0.03052 Eigenvalues --- 0.03118 0.03182 0.03672 0.03707 0.04000 Eigenvalues --- 0.04723 0.05325 0.05779 0.05954 0.06114 Eigenvalues --- 0.06517 0.06636 0.07348 0.07439 0.07573 Eigenvalues --- 0.07680 0.08587 0.09183 0.09998 0.10920 Eigenvalues --- 0.11757 0.12005 0.12121 0.15231 0.15386 Eigenvalues --- 0.15929 0.15971 0.15995 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16014 0.16044 0.16154 Eigenvalues --- 0.17332 0.19760 0.20632 0.22000 0.22403 Eigenvalues --- 0.22600 0.22786 0.23466 0.23639 0.23751 Eigenvalues --- 0.24067 0.24350 0.24541 0.24607 0.24850 Eigenvalues --- 0.24904 0.25045 0.25233 0.25455 0.26388 Eigenvalues --- 0.27977 0.28932 0.29970 0.30822 0.31284 Eigenvalues --- 0.31666 0.31770 0.31842 0.31977 0.32093 Eigenvalues --- 0.32124 0.32134 0.32143 0.32167 0.32248 Eigenvalues --- 0.32525 0.32822 0.33251 0.33303 0.33332 Eigenvalues --- 0.33360 0.33377 0.33390 0.33617 0.34710 Eigenvalues --- 0.35722 0.37630 0.37717 0.37952 0.39478 Eigenvalues --- 0.43146 0.45360 0.46283 0.48280 0.48857 Eigenvalues --- 0.49715 0.50518 0.50903 0.51213 0.52728 Eigenvalues --- 0.53197 0.54886 0.55865 0.55995 0.56681 Eigenvalues --- 0.56787 0.56965 0.57199 0.59708 0.72350 Eigenvalues --- 0.74206 0.99854 1.00581 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.00823040D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.95772 -1.14391 -0.11893 0.02025 0.28487 Iteration 1 RMS(Cart)= 0.09944544 RMS(Int)= 0.02000504 Iteration 2 RMS(Cart)= 0.02781432 RMS(Int)= 0.00183677 Iteration 3 RMS(Cart)= 0.00191965 RMS(Int)= 0.00025353 Iteration 4 RMS(Cart)= 0.00000770 RMS(Int)= 0.00025346 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78693 0.00023 0.00014 0.00136 0.00171 2.78864 R2 2.88648 -0.00014 0.00340 0.00139 0.00481 2.89129 R3 2.92348 -0.00007 0.00023 -0.00157 -0.00133 2.92216 R4 2.07463 0.00029 0.00216 0.00063 0.00279 2.07742 R5 2.58145 -0.00016 0.00054 0.00036 0.00082 2.58227 R6 2.82828 0.00039 -0.00452 0.00027 -0.00412 2.82416 R7 2.89100 0.00026 -0.00048 -0.00166 -0.00211 2.88890 R8 2.31208 -0.00071 -0.00089 0.00035 -0.00054 2.31155 R9 2.74412 -0.00032 -0.00176 -0.00259 -0.00432 2.73980 R10 2.08071 0.00034 0.00079 -0.00016 0.00062 2.08133 R11 2.06778 0.00027 0.00343 -0.00003 0.00341 2.07119 R12 2.56379 0.00082 0.00070 0.00244 0.00322 2.56701 R13 2.75698 0.00027 -0.00266 -0.00305 -0.00572 2.75126 R14 2.31996 -0.00009 0.00018 0.00007 0.00025 2.32021 R15 2.06502 0.00043 0.00195 0.00197 0.00392 2.06895 R16 2.07350 0.00038 0.00377 0.00119 0.00497 2.07847 R17 2.06092 0.00015 0.00125 -0.00389 -0.00264 2.05828 R18 2.85737 -0.00113 -0.00106 -0.00052 -0.00165 2.85572 R19 2.88167 -0.00023 0.00358 0.00061 0.00419 2.88586 R20 2.08371 0.00015 0.00072 0.00027 0.00100 2.08471 R21 2.59356 -0.00103 0.00320 -0.00006 0.00291 2.59647 R22 2.60590 0.00354 -0.00603 -0.00152 -0.00744 2.59846 R23 2.82716 0.00031 -0.00291 -0.00127 -0.00436 2.82280 R24 2.71594 0.00205 -0.00090 -0.00053 -0.00156 2.71438 R25 2.07829 0.00033 0.00100 -0.00050 0.00050 2.07879 R26 2.06760 0.00055 0.00283 -0.00145 0.00138 2.06899 R27 2.69184 -0.00009 0.00553 0.00164 0.00713 2.69896 R28 2.65589 -0.00031 0.00194 0.00010 0.00203 2.65792 R29 2.60454 0.00387 -0.00394 -0.00026 -0.00411 2.60044 R30 2.64360 -0.00088 0.00168 -0.00013 0.00156 2.64517 R31 1.90622 0.00063 0.00552 -0.00091 0.00461 1.91083 R32 2.62966 -0.00064 -0.00015 -0.00006 -0.00021 2.62946 R33 2.05349 0.00021 0.00147 -0.00058 0.00090 2.05439 R34 2.66432 -0.00030 0.00143 -0.00003 0.00138 2.66570 R35 2.05242 0.00031 0.00207 -0.00082 0.00125 2.05367 R36 2.62771 -0.00089 -0.00025 -0.00021 -0.00048 2.62723 R37 2.05237 0.00031 0.00168 -0.00067 0.00100 2.05337 R38 2.05326 0.00033 0.00184 -0.00062 0.00122 2.05448 R39 2.64771 -0.00140 0.00208 0.00092 0.00303 2.65074 R40 2.66329 0.00004 -0.00112 -0.00145 -0.00256 2.66072 R41 2.65275 -0.00029 -0.00015 -0.00065 -0.00079 2.65196 R42 2.05047 0.00042 0.00204 -0.00029 0.00174 2.05222 R43 2.61262 -0.00084 0.00100 0.00082 0.00180 2.61442 R44 2.04877 0.00026 0.00155 -0.00063 0.00092 2.04969 R45 2.63168 -0.00050 -0.00097 -0.00017 -0.00112 2.63056 R46 2.59783 -0.00015 0.00046 0.00136 0.00184 2.59967 R47 2.60781 -0.00076 0.00111 0.00059 0.00168 2.60950 R48 2.60002 -0.00014 0.00041 0.00099 0.00141 2.60143 R49 2.05025 0.00026 0.00125 -0.00060 0.00065 2.05090 R50 2.70621 -0.00010 0.00020 -0.00019 -0.00003 2.70619 R51 2.70728 -0.00009 0.00018 -0.00039 -0.00025 2.70703 R52 2.06470 0.00036 0.00197 -0.00209 -0.00012 2.06457 R53 2.07641 0.00035 0.00257 -0.00024 0.00233 2.07874 A1 2.04248 -0.00006 0.00003 0.00641 0.00633 2.04881 A2 1.93937 -0.00040 0.00035 0.00031 0.00078 1.94015 A3 1.86707 0.00010 -0.00026 0.00053 0.00046 1.86753 A4 1.90787 0.00057 -0.00091 -0.00470 -0.00550 1.90237 A5 1.82536 -0.00012 0.00061 -0.00206 -0.00162 1.82374 A6 1.87041 -0.00008 0.00015 -0.00103 -0.00096 1.86945 A7 2.14699 0.00008 -0.00002 0.00068 -0.00127 2.14572 A8 1.96908 0.00004 0.00350 0.00316 0.00585 1.97493 A9 2.16667 -0.00013 -0.00508 -0.00592 -0.01319 2.15348 A10 2.04833 0.00008 0.00062 0.00214 0.00301 2.05134 A11 2.19747 -0.00015 -0.00153 -0.00087 -0.00269 2.19477 A12 2.03714 0.00008 0.00043 -0.00122 -0.00112 2.03602 A13 2.04817 -0.00013 -0.00186 0.00417 0.00310 2.05128 A14 1.86679 0.00012 0.00142 0.00002 0.00119 1.86797 A15 1.83101 0.00036 0.00456 0.00087 0.00527 1.83629 A16 1.94210 -0.00004 -0.00566 -0.00147 -0.00732 1.93478 A17 1.90756 -0.00036 0.00181 -0.00263 -0.00110 1.90646 A18 1.85624 0.00009 0.00037 -0.00129 -0.00082 1.85542 A19 2.13959 0.00009 -0.00034 0.00153 0.00182 2.14141 A20 2.06193 -0.00086 -0.00303 -0.01274 -0.01641 2.04552 A21 2.06067 0.00078 0.00771 0.01323 0.02045 2.08112 A22 2.06622 -0.00012 0.00034 0.00118 0.00214 2.06836 A23 2.06915 -0.00052 -0.00221 -0.00763 -0.01028 2.05887 A24 2.14777 0.00064 0.00181 0.00643 0.00778 2.15554 A25 1.89928 0.00052 0.00251 0.00433 0.00686 1.90614 A26 1.94917 -0.00032 0.00142 0.00100 0.00242 1.95159 A27 1.90826 -0.00055 -0.00703 -0.00974 -0.01674 1.89152 A28 1.90396 -0.00018 -0.00321 -0.00541 -0.00863 1.89533 A29 1.91585 0.00015 0.00359 0.00494 0.00858 1.92443 A30 1.88723 0.00039 0.00277 0.00497 0.00774 1.89497 A31 1.87051 -0.00028 0.00117 0.00217 0.00348 1.87399 A32 2.04696 0.00055 -0.00376 -0.00015 -0.00420 2.04276 A33 1.83671 0.00011 0.00474 0.00822 0.01300 1.84971 A34 1.95806 -0.00064 -0.00636 -0.01223 -0.01888 1.93918 A35 1.88659 0.00023 0.00031 0.00281 0.00321 1.88980 A36 1.85587 0.00008 0.00495 0.00082 0.00582 1.86169 A37 2.20749 0.00081 0.00033 0.00206 0.00227 2.20976 A38 2.15744 -0.00102 0.00050 -0.00320 -0.00287 2.15456 A39 1.91622 0.00022 -0.00037 0.00168 0.00146 1.91768 A40 2.12414 -0.00037 -0.00117 -0.00129 -0.00254 2.12160 A41 1.86703 0.00055 -0.00041 -0.00051 -0.00088 1.86615 A42 2.29076 -0.00018 0.00162 0.00190 0.00355 2.29431 A43 1.88747 0.00019 0.00207 -0.00056 0.00138 1.88885 A44 1.91235 0.00010 0.00054 -0.00027 0.00024 1.91259 A45 1.88141 -0.00008 -0.00195 -0.00187 -0.00371 1.87770 A46 1.95721 -0.00026 -0.00210 0.00138 -0.00045 1.95676 A47 1.95885 0.00002 0.00062 0.00198 0.00239 1.96124 A48 1.86498 0.00004 0.00076 -0.00081 -0.00005 1.86494 A49 1.86062 0.00052 -0.00141 -0.00090 -0.00237 1.85825 A50 2.34482 -0.00013 0.00252 0.00099 0.00351 2.34834 A51 2.07774 -0.00040 -0.00112 -0.00009 -0.00116 2.07658 A52 1.87646 -0.00023 -0.00139 0.00080 -0.00046 1.87601 A53 2.13044 0.00034 -0.00027 -0.00066 -0.00098 2.12946 A54 2.27627 -0.00010 0.00164 -0.00017 0.00135 2.27762 A55 1.90348 -0.00105 0.00340 -0.00143 0.00170 1.90517 A56 2.16123 0.00040 -0.00531 -0.00585 -0.01197 2.14926 A57 2.18630 0.00066 -0.00691 -0.00643 -0.01411 2.17219 A58 2.05167 -0.00010 -0.00010 0.00047 0.00040 2.05207 A59 2.11842 -0.00008 0.00076 -0.00042 0.00033 2.11875 A60 2.11309 0.00018 -0.00066 -0.00005 -0.00072 2.11237 A61 2.11693 -0.00006 0.00051 0.00006 0.00057 2.11751 A62 2.08050 0.00021 -0.00103 0.00013 -0.00090 2.07960 A63 2.08575 -0.00015 0.00051 -0.00019 0.00032 2.08607 A64 2.11271 0.00017 0.00080 -0.00001 0.00077 2.11348 A65 2.08247 -0.00015 0.00005 -0.00017 -0.00012 2.08236 A66 2.08801 -0.00002 -0.00085 0.00018 -0.00066 2.08735 A67 2.07678 0.00005 0.00016 0.00021 0.00037 2.07715 A68 2.10319 -0.00005 0.00003 -0.00020 -0.00016 2.10303 A69 2.10321 0.00000 -0.00020 -0.00001 -0.00020 2.10301 A70 2.11418 -0.00034 -0.00336 -0.00345 -0.00681 2.10736 A71 2.07011 0.00019 0.00370 0.00214 0.00584 2.07595 A72 2.09750 0.00015 -0.00024 0.00098 0.00074 2.09824 A73 2.12624 -0.00010 0.00022 -0.00038 -0.00015 2.12609 A74 2.08098 -0.00014 -0.00213 -0.00091 -0.00305 2.07793 A75 2.07557 0.00024 0.00190 0.00129 0.00319 2.07876 A76 2.04006 0.00009 -0.00037 -0.00025 -0.00064 2.03942 A77 2.12486 -0.00013 0.00084 0.00040 0.00125 2.12611 A78 2.11826 0.00004 -0.00047 -0.00015 -0.00061 2.11766 A79 2.12326 0.00006 0.00001 -0.00003 -0.00001 2.12325 A80 2.24553 -0.00009 0.00033 0.00071 0.00115 2.24667 A81 1.91385 0.00003 -0.00026 -0.00077 -0.00116 1.91269 A82 2.12988 -0.00009 0.00054 0.00039 0.00094 2.13082 A83 1.91291 0.00009 -0.00001 -0.00072 -0.00086 1.91205 A84 2.23994 0.00000 -0.00047 0.00032 -0.00004 2.23990 A85 2.04900 -0.00009 -0.00009 -0.00081 -0.00093 2.04807 A86 2.12196 -0.00006 0.00092 0.00054 0.00147 2.12344 A87 2.11208 0.00016 -0.00082 0.00022 -0.00059 2.11149 A88 1.83733 -0.00002 -0.00274 -0.00365 -0.00675 1.83058 A89 1.88379 -0.00010 -0.00103 -0.00161 -0.00298 1.88081 A90 1.90956 0.00006 -0.00017 0.00079 0.00071 1.91027 A91 1.91119 0.00000 -0.00125 -0.00043 -0.00161 1.90958 A92 1.90865 0.00007 -0.00022 0.00078 0.00064 1.90929 A93 1.91091 -0.00005 -0.00061 -0.00066 -0.00120 1.90971 A94 1.93888 0.00001 0.00318 0.00105 0.00422 1.94311 A95 1.83749 0.00002 -0.00260 -0.00374 -0.00669 1.83080 D1 -0.23129 -0.00013 0.04264 0.07852 0.12102 -0.11027 D2 2.87939 -0.00023 0.00621 0.00634 0.01200 2.89139 D3 1.97678 0.00025 0.04167 0.07767 0.11940 2.09618 D4 -1.19572 0.00016 0.00523 0.00549 0.01038 -1.18534 D5 -2.27029 -0.00001 0.04191 0.07692 0.11893 -2.15135 D6 0.84040 -0.00010 0.00547 0.00473 0.00991 0.85031 D7 0.14921 0.00028 -0.01564 -0.04131 -0.05715 0.09206 D8 -2.98141 -0.00016 0.00107 -0.03927 -0.03824 -3.01965 D9 -2.07428 0.00037 -0.01524 -0.04280 -0.05848 -2.13275 D10 1.07829 -0.00007 0.00148 -0.04076 -0.03956 1.03872 D11 2.21087 0.00028 -0.01543 -0.03848 -0.05413 2.15674 D12 -0.91975 -0.00016 0.00129 -0.03644 -0.03522 -0.95497 D13 0.86679 -0.00016 -0.00388 0.00654 0.00308 0.86987 D14 -1.27135 -0.00002 -0.00293 0.00536 0.00261 -1.26874 D15 2.98842 -0.00007 -0.00308 0.00750 0.00458 2.99300 D16 -3.13604 -0.00009 -0.00428 0.01153 0.00767 -3.12837 D17 1.00900 0.00004 -0.00333 0.01036 0.00721 1.01621 D18 -1.01441 -0.00001 -0.00348 0.01249 0.00918 -1.00523 D19 -1.16728 -0.00001 -0.00386 0.00634 0.00267 -1.16461 D20 2.97776 0.00013 -0.00291 0.00516 0.00220 2.97997 D21 0.95435 0.00008 -0.00306 0.00729 0.00417 0.95852 D22 0.00295 -0.00011 -0.04386 -0.06122 -0.10518 -0.10223 D23 -3.11401 -0.00041 -0.01553 -0.06348 -0.07879 3.09039 D24 -3.10422 0.00000 -0.00352 0.01900 0.01459 -3.08963 D25 0.06200 -0.00030 0.02481 0.01673 0.04098 0.10298 D26 0.80154 0.00012 -0.00632 -0.01827 -0.02434 0.77719 D27 3.02100 -0.00058 -0.01695 -0.03321 -0.05021 2.97079 D28 -1.20389 -0.00008 -0.00941 -0.02628 -0.03577 -1.23966 D29 -2.37137 0.00002 -0.04284 -0.09127 -0.13367 -2.50505 D30 -0.15191 -0.00067 -0.05348 -0.10621 -0.15954 -0.31145 D31 1.90639 -0.00017 -0.04594 -0.09927 -0.14510 1.76129 D32 0.30428 0.00021 0.02064 0.00973 0.03051 0.33479 D33 -1.89117 0.00025 0.02839 0.00858 0.03707 -1.85410 D34 2.42511 -0.00006 0.02523 0.00964 0.03516 2.46026 D35 -2.85965 0.00048 -0.00511 0.01178 0.00651 -2.85313 D36 1.22809 0.00051 0.00263 0.01063 0.01307 1.24117 D37 -0.73882 0.00021 -0.00052 0.01169 0.01116 -0.72766 D38 -0.39691 -0.00004 0.00441 0.02499 0.02941 -0.36749 D39 2.96787 -0.00019 -0.01917 0.01285 -0.00599 2.96187 D40 1.76084 -0.00001 0.00008 0.02711 0.02713 1.78797 D41 -1.15757 -0.00015 -0.02350 0.01496 -0.00828 -1.16585 D42 -2.47751 -0.00014 -0.00172 0.02304 0.02115 -2.45637 D43 0.88726 -0.00029 -0.02530 0.01089 -0.01426 0.87300 D44 0.16481 -0.00017 -0.00549 -0.00741 -0.01300 0.15182 D45 -2.98828 0.00028 -0.02303 -0.00964 -0.03315 -3.02143 D46 3.08338 -0.00022 0.01651 0.00158 0.01859 3.10197 D47 -0.06971 0.00023 -0.00103 -0.00066 -0.00156 -0.07128 D48 -0.55179 -0.00022 -0.10557 -0.19494 -0.30047 -0.85225 D49 1.55105 -0.00030 -0.10703 -0.19819 -0.30515 1.24590 D50 -2.64423 -0.00038 -0.10730 -0.19776 -0.30498 -2.94921 D51 2.80275 -0.00028 -0.12711 -0.20519 -0.33239 2.47036 D52 -1.37760 -0.00037 -0.12857 -0.20844 -0.33707 -1.71467 D53 0.71030 -0.00045 -0.12884 -0.20801 -0.33690 0.37341 D54 -0.22022 -0.00006 0.00870 0.02198 0.03047 -0.18975 D55 2.99705 -0.00014 0.00053 0.01201 0.01231 3.00936 D56 -2.49094 -0.00008 0.01752 0.02960 0.04708 -2.44387 D57 0.72632 -0.00016 0.00935 0.01962 0.02892 0.75524 D58 1.75157 0.00004 0.01491 0.03386 0.04878 1.80035 D59 -1.31435 -0.00004 0.00674 0.02388 0.03062 -1.28373 D60 -1.42359 0.00035 0.04777 0.05383 0.10152 -1.32207 D61 1.77463 0.00044 0.04576 0.06041 0.10609 1.88071 D62 0.75264 -0.00016 0.04034 0.04565 0.08608 0.83871 D63 -2.33233 -0.00007 0.03833 0.05223 0.09064 -2.24169 D64 2.81164 -0.00018 0.04034 0.04286 0.08318 2.89482 D65 -0.27333 -0.00008 0.03832 0.04943 0.08775 -0.18559 D66 -0.01165 0.00002 -0.00782 -0.01149 -0.01946 -0.03111 D67 -3.10511 0.00002 -0.00871 -0.01343 -0.02216 -3.12727 D68 3.06297 0.00004 -0.00056 -0.00284 -0.00352 3.05945 D69 -0.03048 0.00003 -0.00145 -0.00478 -0.00622 -0.03670 D70 3.12017 0.00005 0.00973 0.01642 0.02613 -3.13688 D71 -0.27933 0.00016 -0.01940 -0.03821 -0.05757 -0.33691 D72 0.04323 -0.00005 0.00273 0.00784 0.01057 0.05380 D73 2.92691 0.00006 -0.02640 -0.04679 -0.07314 2.85377 D74 -0.29833 -0.00004 0.00410 -0.00401 0.00021 -0.29812 D75 1.81215 0.00004 0.00485 -0.00385 0.00116 1.81331 D76 -2.37142 -0.00008 0.00479 -0.00251 0.00247 -2.36895 D77 2.78201 -0.00002 0.00513 -0.00165 0.00345 2.78545 D78 -1.39069 0.00006 0.00588 -0.00149 0.00439 -1.38630 D79 0.70892 -0.00006 0.00583 -0.00015 0.00571 0.71462 D80 0.00704 -0.00003 -0.00024 0.00006 -0.00020 0.00684 D81 -3.13716 -0.00003 -0.00299 -0.00158 -0.00462 3.14141 D82 -3.08007 -0.00003 -0.00113 -0.00201 -0.00301 -3.08308 D83 0.05891 -0.00002 -0.00388 -0.00364 -0.00743 0.05148 D84 0.01863 0.00002 0.00179 0.00460 0.00637 0.02501 D85 -3.12778 0.00001 -0.00227 -0.00042 -0.00271 -3.13049 D86 -3.12082 0.00002 0.00404 0.00593 0.00996 -3.11086 D87 0.01595 0.00001 -0.00003 0.00091 0.00088 0.01683 D88 3.13239 0.00000 0.00195 -0.00019 0.00180 3.13419 D89 -0.00738 0.00001 0.00121 0.00000 0.00125 -0.00613 D90 -0.01207 0.00000 -0.00105 -0.00198 -0.00304 -0.01511 D91 3.13135 0.00002 -0.00179 -0.00179 -0.00359 3.12776 D92 -0.03764 0.00004 -0.00281 -0.00758 -0.01037 -0.04801 D93 -2.91672 -0.00002 0.02644 0.04790 0.07424 -2.84248 D94 3.10932 0.00005 0.00173 -0.00199 -0.00024 3.10908 D95 0.23024 -0.00001 0.03098 0.05349 0.08438 0.31462 D96 -0.00828 -0.00001 0.00124 0.00103 0.00227 -0.00600 D97 3.13663 0.00000 0.00095 0.00041 0.00137 3.13800 D98 3.12728 -0.00002 -0.00386 -0.00526 -0.00913 3.11815 D99 -0.01100 -0.00001 -0.00414 -0.00587 -0.01003 -0.02103 D100 -0.00294 0.00001 -0.00139 -0.00190 -0.00330 -0.00624 D101 -3.14100 0.00001 -0.00083 -0.00114 -0.00197 3.14022 D102 3.13535 -0.00001 -0.00110 -0.00130 -0.00240 3.13295 D103 -0.00271 0.00000 -0.00054 -0.00053 -0.00107 -0.00378 D104 0.00650 0.00000 0.00034 0.00086 0.00120 0.00770 D105 -3.13496 -0.00001 0.00117 0.00126 0.00244 -3.13253 D106 -3.13864 0.00000 -0.00022 0.00009 -0.00014 -3.13878 D107 0.00308 -0.00002 0.00061 0.00049 0.00110 0.00418 D108 0.00130 -0.00001 0.00092 0.00115 0.00208 0.00338 D109 3.14107 -0.00002 0.00166 0.00095 0.00263 -3.13949 D110 -3.14042 0.00001 0.00009 0.00075 0.00084 -3.13959 D111 -0.00066 0.00000 0.00083 0.00055 0.00139 0.00073 D112 -3.11252 0.00005 -0.00155 0.00152 -0.00004 -3.11256 D113 0.05962 -0.00001 -0.00100 0.00143 0.00042 0.06004 D114 -0.02843 -0.00005 0.00062 -0.00512 -0.00451 -0.03294 D115 -3.13947 -0.00010 0.00117 -0.00522 -0.00405 3.13967 D116 3.11741 -0.00004 -0.00065 -0.00354 -0.00420 3.11321 D117 -0.04265 -0.00007 -0.00035 -0.00603 -0.00639 -0.04904 D118 0.03188 0.00007 -0.00252 0.00312 0.00060 0.03248 D119 -3.12818 0.00004 -0.00223 0.00063 -0.00160 -3.12978 D120 0.00784 -0.00001 0.00163 0.00340 0.00502 0.01287 D121 -3.13179 -0.00002 0.00046 0.00120 0.00166 -3.13014 D122 3.11897 0.00004 0.00101 0.00345 0.00446 3.12343 D123 -0.02066 0.00002 -0.00016 0.00126 0.00109 -0.01957 D124 0.00821 0.00004 -0.00198 0.00010 -0.00189 0.00632 D125 3.11034 -0.00007 0.00047 -0.00315 -0.00267 3.10767 D126 -3.13533 0.00006 -0.00082 0.00229 0.00146 -3.13387 D127 -0.03320 -0.00005 0.00164 -0.00096 0.00068 -0.03252 D128 -0.00371 -0.00001 0.00006 -0.00197 -0.00191 -0.00562 D129 3.10815 -0.00011 0.00193 -0.00248 -0.00054 3.10761 D130 -3.11258 0.00008 -0.00199 0.00069 -0.00131 -3.11389 D131 -0.00072 -0.00002 -0.00012 0.00019 0.00006 -0.00066 D132 3.01905 0.00011 -0.01434 -0.01809 -0.03241 2.98664 D133 -0.15821 0.00002 -0.01212 -0.02102 -0.03310 -0.19131 D134 -0.01647 -0.00004 0.00220 0.00033 0.00253 -0.01394 D135 -3.13971 -0.00001 0.00189 0.00280 0.00469 -3.13502 D136 -3.12235 0.00008 -0.00006 0.00096 0.00089 -3.12146 D137 0.03760 0.00011 -0.00037 0.00343 0.00305 0.04065 D138 0.15938 0.00001 0.01231 0.02073 0.03299 0.19237 D139 -3.01435 -0.00010 0.01435 0.02018 0.03450 -2.97985 D140 -0.25616 0.00003 -0.01987 -0.03385 -0.05370 -0.30986 D141 -2.33151 -0.00003 -0.01890 -0.03429 -0.05314 -2.38464 D142 1.82283 -0.00008 -0.02192 -0.03583 -0.05779 1.76504 D143 0.25579 -0.00003 0.01982 0.03394 0.05375 0.30954 D144 2.33172 0.00002 0.01888 0.03440 0.05323 2.38495 D145 -1.82338 0.00005 0.02228 0.03578 0.05810 -1.76528 Item Value Threshold Converged? Maximum Force 0.003872 0.000450 NO RMS Force 0.000445 0.000300 NO Maximum Displacement 0.742161 0.001800 NO RMS Displacement 0.115266 0.001200 NO Predicted change in Energy=-4.312155D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.166684 -0.124470 0.042056 2 7 0 0.230895 -0.042051 1.514036 3 6 0 1.353246 0.349429 2.188081 4 6 0 2.623982 0.580946 1.370357 5 7 0 2.473861 0.790609 -0.056366 6 6 0 1.373466 0.390418 -0.745016 7 8 0 1.280833 0.449008 -1.967918 8 6 0 3.649262 1.236367 -0.790801 9 1 0 4.101954 2.083977 -0.266113 10 1 0 4.400895 0.438621 -0.882393 11 1 0 3.336666 1.534953 -1.790539 12 1 0 3.297090 -0.266857 1.573392 13 1 0 3.096729 1.463092 1.817128 14 8 0 1.448407 0.484429 3.400095 15 6 0 -1.095804 -0.242285 2.172257 16 6 0 -1.761269 -1.419277 1.497333 17 6 0 -1.351645 -2.040632 0.342350 18 6 0 -0.161195 -1.562381 -0.422782 19 1 0 0.716061 -2.208300 -0.270085 20 1 0 -0.345671 -1.527334 -1.501420 21 6 0 -2.296227 -3.088930 0.073923 22 6 0 -3.268511 -3.035206 1.118730 23 7 0 -2.932359 -1.985695 1.942839 24 1 0 -3.284676 -1.860429 2.882329 25 6 0 -4.341379 -3.932120 1.180675 26 6 0 -4.439919 -4.888921 0.175215 27 6 0 -3.498667 -4.950127 -0.873675 28 6 0 -2.432302 -4.060157 -0.934282 29 1 0 -1.713626 -4.114888 -1.748210 30 1 0 -3.611852 -5.705476 -1.646548 31 1 0 -5.262250 -5.599025 0.198920 32 1 0 -5.073996 -3.884248 1.982448 33 6 0 -1.100034 -0.404564 3.690738 34 6 0 -0.693266 -1.608635 4.284326 35 6 0 -0.720715 -1.794175 5.675094 36 6 0 -1.183967 -0.736760 6.437540 37 6 0 -1.610416 0.452939 5.854009 38 6 0 -1.589777 0.648205 4.487155 39 1 0 -1.920905 1.585530 4.051693 40 8 0 -2.057656 1.311676 6.832591 41 6 0 -1.648256 0.709436 8.065666 42 8 0 -1.347708 -0.666064 7.801618 43 1 0 -2.464895 0.769989 8.788884 44 1 0 -0.745621 1.216061 8.437989 45 1 0 -0.396331 -2.721487 6.134799 46 1 0 -0.320238 -2.408821 3.651935 47 1 0 -1.685260 0.663132 1.949177 48 1 0 -0.665838 0.517263 -0.279808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.475684 0.000000 3 C 2.497585 1.366480 0.000000 4 C 2.881026 2.477022 1.528739 0.000000 5 N 2.483973 2.861885 2.547147 1.449840 0.000000 6 C 1.530005 2.568232 2.933452 2.464730 1.358403 7 O 2.368586 3.669811 4.157822 3.600770 2.279043 8 C 3.830649 4.316464 3.864205 2.480197 1.455906 9 H 4.523113 4.761725 4.072728 2.668620 2.089852 10 H 4.370379 4.833510 4.327115 2.872726 2.125953 11 H 4.020059 4.801352 4.600961 3.377768 2.075051 12 H 3.487794 3.074999 2.129831 1.101393 2.109988 13 H 3.775765 3.251204 2.101805 1.096027 2.085709 14 O 3.645545 2.305805 1.223217 2.347580 3.618346 15 C 2.479015 1.494482 2.519568 3.893272 4.333144 16 C 2.740687 2.421930 3.647693 4.821561 5.023336 17 C 2.463164 2.805639 4.054079 4.871867 4.775919 18 C 1.546339 2.493271 3.572835 3.945429 3.551667 19 H 2.177520 2.848000 3.604242 3.756476 3.482670 20 H 2.147755 3.410494 4.474480 4.637973 3.925659 21 C 3.854214 4.212331 5.441564 6.273531 6.149921 22 C 4.629490 4.621805 5.827513 6.918190 6.999467 23 N 4.084263 3.737352 4.886652 6.147220 6.397804 24 H 4.795059 4.187835 5.184185 6.569522 6.987466 25 C 6.009765 6.012441 7.195504 8.301807 8.383432 26 C 6.628613 6.863023 8.065526 9.013685 8.950477 27 C 6.128648 6.610598 7.810295 8.550748 8.324370 28 C 4.816388 5.406667 6.597270 7.239973 6.954933 29 H 4.760677 5.568789 6.695537 7.112747 6.667929 30 H 6.948118 7.538593 8.718857 9.354489 9.042328 31 H 7.711594 7.923643 9.116230 10.087466 10.036932 32 H 6.735412 6.566867 7.699074 8.920285 9.109401 33 C 3.872455 2.576978 2.974066 4.497076 5.314316 34 C 4.575928 3.314026 3.523702 4.928450 5.884614 35 C 5.941928 4.614098 4.588640 5.946340 7.052379 36 C 6.565164 5.169656 5.067067 6.474038 7.608113 37 C 6.104940 4.740338 4.715193 6.168440 7.192209 38 C 4.841600 3.553975 3.746518 5.241633 6.097296 39 H 4.833149 3.703913 3.964980 5.371662 6.068115 40 O 7.288455 5.946181 5.842230 7.231023 8.262196 41 C 8.268478 6.857098 6.609435 7.943279 9.108559 42 O 7.924488 6.512684 6.311749 7.660970 8.858566 43 H 9.177814 7.800648 7.637125 8.998164 10.130656 44 H 8.551083 7.104755 6.649635 7.855508 9.093962 45 H 6.647030 5.378126 5.297937 6.536686 7.674852 46 H 4.299602 3.236658 3.542790 4.776268 5.638690 47 H 2.772567 2.087649 3.063985 4.348719 4.619171 48 H 1.099323 2.082027 3.193015 3.681035 3.159486 6 7 8 9 10 6 C 0.000000 7 O 1.227805 0.000000 8 C 2.428368 2.759528 0.000000 9 H 3.246865 3.678042 1.094839 0.000000 10 H 3.030927 3.303522 1.099881 1.782236 0.000000 11 H 2.501446 2.331778 1.089196 1.791918 1.777430 12 H 3.083400 4.137467 2.823670 3.091602 2.783336 13 H 3.268769 4.318845 2.675442 2.394967 3.168249 14 O 4.146854 5.370745 4.792993 4.800098 5.201825 15 C 3.874027 4.823623 5.786344 6.194661 6.325205 16 C 4.257898 4.975223 6.446848 7.054071 6.862008 17 C 3.810329 4.297161 6.085378 6.864720 6.382665 18 C 2.504484 2.917631 4.742152 5.612032 5.002790 19 H 2.722330 3.203575 4.554179 5.466986 4.578113 20 H 2.684279 2.601742 4.909431 5.860795 5.174752 21 C 5.122809 5.429684 7.403024 8.234762 7.629521 22 C 6.062705 6.508738 8.351540 9.080064 8.654002 23 N 5.604517 6.242819 7.821266 8.421595 8.224102 24 H 6.318404 7.049983 8.435729 8.946134 8.861532 25 C 7.419708 7.792123 9.718555 10.467879 9.989343 26 C 7.906560 8.112552 10.192506 11.035383 10.375993 27 C 7.230191 7.293260 9.453701 10.373871 9.562518 28 C 5.858951 5.931976 8.065926 8.994072 8.181337 29 H 5.552866 5.462985 7.636303 8.628065 7.672773 30 H 7.926291 7.868883 10.081927 11.049162 10.126104 31 H 8.988725 9.169832 11.274625 12.121596 11.445470 32 H 8.202536 8.646753 10.488414 11.174694 10.801299 33 C 5.140633 6.198186 6.732953 6.993581 7.203104 34 C 5.793262 6.871792 7.260062 7.572055 7.539013 35 C 7.097595 8.213020 8.371898 8.578819 8.614923 36 C 7.707146 8.839288 8.916403 8.990911 9.281897 37 C 7.242554 8.339178 8.510668 8.529205 9.028575 38 C 6.018544 7.067394 7.459912 7.553197 8.047615 39 H 5.940504 6.912202 7.389075 7.427431 8.100973 40 O 8.369076 9.451913 9.523165 9.430208 10.099310 41 C 9.319908 10.455630 10.333361 10.216301 10.804319 42 O 9.031383 10.178234 10.120208 10.116808 10.472764 43 H 10.284568 11.394837 11.374128 11.262461 11.865179 44 H 9.460433 10.629101 10.221838 10.000682 10.675230 45 H 7.755514 8.861092 8.944013 9.181434 9.068663 46 H 5.480652 6.504872 6.984427 7.422405 7.138427 47 H 4.085199 4.918048 6.024384 6.357527 6.716358 48 H 2.095536 2.577577 4.404351 5.018627 5.103045 11 12 13 14 15 11 H 0.000000 12 H 3.816296 0.000000 13 H 3.616352 1.758486 0.000000 14 O 5.622438 2.705348 2.486068 0.000000 15 C 6.205572 4.433595 4.540018 2.916969 0.000000 16 C 6.747335 5.188532 5.657780 4.188869 1.511183 17 C 6.270111 5.125670 5.851418 4.854486 2.578385 18 C 4.868189 4.197955 4.978429 4.625434 3.057838 19 H 4.815735 3.718780 4.848006 4.610568 3.621201 20 H 4.797999 4.930820 5.639639 5.593814 3.963578 21 C 7.522366 6.441871 7.269363 6.152608 3.734622 22 C 8.542749 7.139859 7.825517 6.312034 3.692016 23 N 8.101466 6.472784 6.946930 5.236050 2.542645 24 H 8.786722 6.897278 7.273430 5.307402 2.813139 25 C 9.882782 8.481426 9.210800 7.612710 5.013170 26 C 10.276460 9.120290 9.992248 8.599135 6.063209 27 C 9.466715 8.608338 9.584834 8.501356 6.100428 28 C 8.082043 7.314608 8.285332 7.382411 5.100290 29 H 7.578123 7.137763 8.183215 7.593235 5.545161 30 H 10.036257 9.363764 10.411075 9.454616 7.124621 31 H 11.348698 10.177598 11.061855 9.606709 7.067389 32 H 10.693101 9.128413 9.766377 7.977267 5.396844 33 C 7.313715 4.882297 4.960985 2.714651 1.527134 34 C 7.938923 5.007243 5.466867 3.122426 2.547506 35 C 9.125849 5.941332 6.329816 3.882363 3.849535 36 C 9.659094 6.630281 6.671725 4.200805 4.294755 37 C 9.169705 6.551748 6.282836 3.921617 3.781992 38 C 8.029048 5.762710 5.454945 3.230957 2.528979 39 H 7.859790 6.066366 5.494081 3.604062 2.748451 40 O 10.173836 7.669696 7.193433 4.975825 5.005863 41 C 11.075906 8.219441 7.882075 5.604239 5.995268 42 O 10.899418 7.779737 7.752447 5.339971 5.650907 43 H 12.089974 9.291870 8.945247 6.665922 6.832193 44 H 11.017692 8.103410 7.659012 5.543412 6.442732 45 H 9.739792 6.361840 6.953736 4.599952 4.726250 46 H 7.651589 4.689713 5.480318 3.400356 2.735841 47 H 6.321811 5.082313 4.850236 3.457884 1.103179 48 H 4.397504 4.444546 4.410062 4.244148 2.602769 16 17 18 19 20 16 C 0.000000 17 C 1.373995 0.000000 18 C 2.503509 1.493762 0.000000 19 H 3.143801 2.163006 1.100048 0.000000 20 H 3.317848 2.162163 1.094861 1.762718 0.000000 21 C 2.258321 1.436389 2.671222 3.157170 2.953804 22 C 2.241951 2.294845 3.768406 4.299929 4.204980 23 N 1.375048 2.250164 3.668066 4.272886 4.331740 24 H 2.105610 3.196963 4.557272 5.105352 5.288285 25 C 3.615469 3.635797 5.065637 5.536601 5.379806 26 C 4.578383 4.204535 5.452609 5.828220 5.556459 27 C 4.594250 3.814915 4.776908 5.064175 4.695845 28 C 3.652025 2.622229 3.414446 3.712508 3.330295 29 H 4.219258 2.967154 3.268347 3.423932 2.937285 30 H 5.628513 4.742924 5.529004 5.731991 5.305269 31 H 5.604733 5.289192 6.534659 6.888917 6.606253 32 H 4.157592 4.465952 5.942374 6.434863 6.328463 33 C 2.505574 3.735202 4.375272 4.715907 5.365462 34 C 2.990621 4.019859 4.737310 4.805045 5.796749 35 C 4.321688 5.375590 6.127877 6.130332 7.191260 36 C 5.020433 6.235347 6.985108 7.125151 8.022147 37 C 4.744320 6.055019 6.749805 7.071012 7.721619 38 C 3.639083 4.946308 5.570908 6.008980 6.491826 39 H 3.947038 5.218462 5.746899 6.326492 6.558076 40 O 6.000910 7.338913 8.031015 8.398317 8.969203 41 C 6.905590 8.203686 8.912140 9.142642 9.911054 42 O 6.362575 7.584862 8.357748 8.472899 9.396402 43 H 7.645566 8.971224 9.777616 10.052542 10.754495 44 H 7.493280 8.747153 9.304545 9.470655 10.318819 45 H 5.006485 5.910047 6.663384 6.520990 7.729192 46 H 2.774541 3.486075 4.164741 4.061571 5.228263 47 H 2.132222 3.162837 3.591917 4.351619 4.301077 48 H 2.847523 2.720339 2.144767 3.055885 2.403169 21 22 23 24 25 21 C 0.000000 22 C 1.428230 0.000000 23 N 2.261556 1.376091 0.000000 24 H 3.220774 2.119114 1.011167 0.000000 25 C 2.473563 1.399763 2.520873 2.881692 0.000000 26 C 2.801008 2.387190 3.718327 4.223129 1.391448 27 C 2.409951 2.773007 4.128112 4.868222 2.442714 28 C 1.406513 2.442259 3.582077 4.486855 2.852019 29 H 2.170757 3.435509 4.431999 5.384484 3.939144 30 H 3.396647 3.859403 5.213654 5.949972 3.416166 31 H 3.887608 3.375532 4.639590 5.008850 2.142526 32 H 3.462802 2.174088 2.862285 2.847330 1.087134 33 C 4.660262 4.270574 2.985388 2.746949 5.408363 34 C 4.742177 4.322961 3.261637 2.957094 5.323529 35 C 5.960850 5.365806 4.342554 3.791810 6.154658 36 C 6.874987 6.157753 4.981873 4.279619 6.914782 37 C 6.813557 6.110590 4.794969 4.121372 6.966130 38 C 5.825964 5.266114 3.900449 3.426572 6.283590 39 H 6.149316 5.636446 4.268953 3.886119 6.674272 40 O 8.068570 7.280780 5.962167 5.212715 8.040954 41 C 8.872169 8.056518 6.811876 6.012409 8.729264 42 O 8.153970 7.345972 6.211106 5.420125 7.966560 43 H 9.532588 8.599801 7.394636 6.517556 9.138702 44 H 9.533882 8.832316 7.564393 6.839368 9.596971 45 H 6.362298 5.788678 4.954327 4.434244 6.447665 46 H 4.143579 3.937233 3.150115 3.111418 4.959551 47 H 4.238847 4.107801 2.927727 3.130058 5.363013 48 H 3.973401 4.620590 4.042533 4.744559 5.953119 26 27 28 29 30 26 C 0.000000 27 C 1.410628 0.000000 28 C 2.438926 1.390272 0.000000 29 H 3.425108 2.156109 1.087184 0.000000 30 H 2.161314 1.086599 2.146098 2.478622 0.000000 31 H 1.086756 2.163736 3.414801 4.311231 2.478084 32 H 2.162757 3.431501 3.939138 5.026240 4.315595 33 C 6.604786 6.873824 6.043932 6.612500 7.930670 34 C 6.456197 6.755799 6.022298 6.611651 7.776730 35 C 7.325203 7.782250 7.193612 7.840728 8.789960 36 C 8.188918 8.750095 8.182119 8.871234 9.794655 37 C 8.293990 8.832913 8.192950 8.869579 9.909097 38 C 7.574688 7.982711 7.229834 7.847431 9.059822 39 H 7.955566 8.334471 7.549521 8.134901 9.406808 40 O 9.404426 10.033604 9.450993 10.158547 11.115384 41 C 10.069468 10.740879 10.215811 10.935745 11.803979 42 O 9.249666 9.911636 9.434626 10.160093 10.944856 43 H 10.493773 11.276234 10.856856 11.638590 12.334724 44 H 10.917512 11.502531 10.886819 11.537534 12.562677 45 H 7.520972 7.981856 7.477241 8.112870 8.932701 46 H 5.933823 6.086197 5.312355 5.832131 7.055252 47 H 6.446734 6.539543 5.584073 6.041602 7.563080 48 H 6.608900 6.186272 4.949899 4.971005 7.019221 31 32 33 34 35 31 H 0.000000 32 H 2.481305 0.000000 33 C 7.516599 5.551471 0.000000 34 C 7.313643 5.446820 1.402710 0.000000 35 C 8.067894 6.079069 2.452054 1.403358 0.000000 36 C 8.899124 6.699765 2.768090 2.374297 1.383493 37 C 9.052193 6.767315 2.382340 2.748665 2.423448 38 C 8.420445 6.241511 1.407995 2.436842 2.851611 39 H 8.810578 6.643961 2.182794 3.429856 3.936787 40 O 10.101129 7.721386 3.705908 4.108945 3.574006 41 C 10.711831 8.357221 4.547695 4.536958 3.583746 42 O 9.872120 7.622641 4.126628 3.699740 2.487540 43 H 11.053371 8.648519 5.406802 5.393289 4.394632 44 H 11.607222 9.296342 5.028759 5.023402 4.086041 45 H 8.197076 6.361963 3.440460 2.179646 1.084648 46 H 6.820865 5.249980 2.150961 1.085986 2.152056 47 H 7.421110 5.671270 2.124970 3.405569 4.566307 48 H 7.665844 6.627439 4.099210 5.035029 6.388005 36 37 38 39 40 36 C 0.000000 37 C 1.392031 0.000000 38 C 2.426275 1.380885 0.000000 39 H 3.410040 2.151164 1.085289 0.000000 40 O 2.261744 1.376617 2.481969 2.797693 0.000000 41 C 2.226620 2.226802 3.579512 4.117506 1.432053 42 O 1.375687 2.261496 3.573732 4.411368 2.313979 43 H 3.072440 3.073133 4.391530 4.837562 2.070351 44 H 2.829744 2.829695 4.079724 4.556028 2.075544 45 H 2.156656 3.410253 3.936224 5.021359 4.417388 46 H 3.361758 3.834497 3.413902 4.321664 5.193967 47 H 4.728255 3.911201 2.539818 2.308012 4.940346 48 H 6.853013 6.206454 4.857442 4.634467 7.290710 41 42 43 44 45 41 C 0.000000 42 O 1.432498 0.000000 43 H 1.092525 2.070037 0.000000 44 H 1.100020 2.076023 1.810528 0.000000 45 H 4.131197 2.812145 4.849075 4.575037 0.000000 46 H 5.564906 4.616575 6.410354 6.018890 2.503631 47 H 6.116776 6.010970 6.884827 6.579767 5.535017 48 H 8.405296 8.196014 9.248872 8.746122 7.190919 46 47 48 46 H 0.000000 47 H 3.768231 0.000000 48 H 4.913248 2.455376 0.000000 Stoichiometry C22H19N3O4 Framework group C1[X(C22H19N3O4)] Deg. of freedom 138 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.009453 1.408557 -0.582813 2 7 0 0.576962 1.404603 -0.228417 3 6 0 -0.049160 2.474391 0.346727 4 6 0 0.817675 3.666780 0.751506 5 7 0 2.126407 3.782629 0.138452 6 6 0 2.771056 2.725557 -0.420371 7 8 0 3.926093 2.777437 -0.833533 8 6 0 2.850741 5.028340 0.346318 9 1 0 2.186740 5.871594 0.130226 10 1 0 3.212686 5.123043 1.380613 11 1 0 3.708938 5.042531 -0.324236 12 1 0 0.899395 3.648052 1.849704 13 1 0 0.222529 4.552751 0.502245 14 8 0 -1.240501 2.545911 0.614780 15 6 0 -0.149622 0.199543 -0.731789 16 6 0 0.716766 -1.003943 -0.440808 17 6 0 2.024876 -0.989557 -0.020686 18 6 0 2.772502 0.290321 0.164493 19 1 0 2.875309 0.559997 1.226007 20 1 0 3.784431 0.245683 -0.251112 21 6 0 2.438450 -2.359284 0.105881 22 6 0 1.314946 -3.157728 -0.268376 23 7 0 0.300806 -2.300822 -0.630120 24 1 0 -0.672834 -2.564342 -0.701117 25 6 0 1.359578 -4.556649 -0.249270 26 6 0 2.551217 -5.157759 0.144165 27 6 0 3.677188 -4.387852 0.503752 28 6 0 3.632266 -2.998418 0.486128 29 1 0 4.506524 -2.414619 0.763293 30 1 0 4.594038 -4.891456 0.797803 31 1 0 2.613853 -6.242411 0.169563 32 1 0 0.497228 -5.154710 -0.533061 33 6 0 -1.574707 -0.013542 -0.225957 34 6 0 -1.811159 -0.489669 1.072115 35 6 0 -3.109909 -0.726194 1.548261 36 6 0 -4.151250 -0.482486 0.670611 37 6 0 -3.923086 -0.031364 -0.626378 38 6 0 -2.650480 0.204209 -1.107856 39 1 0 -2.493615 0.561679 -2.120506 40 8 0 -5.122817 0.085524 -1.291252 41 6 0 -6.121902 -0.059225 -0.275549 42 8 0 -5.501014 -0.663544 0.865217 43 1 0 -6.920499 -0.709194 -0.640781 44 1 0 -6.508395 0.932811 0.001095 45 1 0 -3.293298 -1.084410 2.555491 46 1 0 -0.967321 -0.652629 1.736003 47 1 0 -0.217156 0.320756 -1.826207 48 1 0 2.075512 1.183213 -1.656763 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1843021 0.1376543 0.0838753 Standard basis: 6-31G(d) (6D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 888 primitive gaussians, 473 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2711.9934401662 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 473 RedAO= T EigKep= 3.47D-04 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-13362/179473/Gau-10091.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999698 0.004830 0.000600 0.024108 Ang= 2.82 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1314.93287005 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0093 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 0.001269719 -0.000780461 -0.001199168 2 7 0.000751419 -0.001119542 -0.000374411 3 6 0.000653562 -0.001138800 0.000771450 4 6 0.000551762 0.000083891 0.000347135 5 7 -0.000149069 -0.001852818 -0.000122452 6 6 -0.001942867 0.003467565 -0.000559464 7 8 0.000220834 -0.001107124 0.000453353 8 6 0.000959547 0.000388480 -0.000366390 9 1 0.000312537 0.000481638 -0.000413902 10 1 -0.000911133 0.000023625 0.001114973 11 1 -0.000113101 0.000330315 -0.000143182 12 1 -0.000013922 -0.000315011 0.000093485 13 1 -0.000128085 -0.000533392 -0.000378774 14 8 -0.001077027 0.001531696 -0.000183517 15 6 -0.002139965 0.000479524 0.001806511 16 6 0.008332280 0.001998738 -0.006416719 17 6 -0.000314941 0.002189153 0.003229277 18 6 0.000545897 0.000815908 -0.000385873 19 1 0.000028647 -0.000154630 0.000056610 20 1 0.000022476 -0.000173248 0.000075300 21 6 -0.003735944 -0.001988175 0.000704740 22 6 -0.000628634 -0.006148403 -0.007270925 23 7 -0.004689449 0.001348972 0.009913264 24 1 -0.000294067 0.000810188 -0.001159237 25 6 0.001297508 0.000625592 -0.000155409 26 6 0.000449175 0.000263769 -0.000129346 27 6 0.000009793 0.000610660 0.000656459 28 6 -0.000343078 0.000465165 0.000817122 29 1 -0.000021034 -0.000019977 0.000111833 30 1 -0.000064883 -0.000023880 0.000095480 31 1 0.000186158 -0.000007569 -0.000240538 32 1 0.000175885 0.000170940 0.000005916 33 6 0.001432746 -0.002791426 0.000147288 34 6 -0.000286127 0.001769855 -0.000788925 35 6 -0.000811796 0.001083254 0.000464866 36 6 0.000652879 -0.000743069 -0.000652603 37 6 0.000286000 0.000291726 -0.000773630 38 6 -0.000809108 -0.000043419 0.001268022 39 1 0.000167822 -0.000007241 -0.000164860 40 8 0.000144276 -0.000212863 0.000077519 41 6 -0.000292755 -0.000217844 -0.000293571 42 8 0.000189740 0.000235741 -0.000181106 43 1 0.000125837 0.000054393 -0.000046628 44 1 -0.000216742 -0.000047948 0.000159343 45 1 0.000021739 -0.000004858 -0.000171278 46 1 -0.000236577 -0.000064333 -0.000016481 47 1 0.000236856 0.000195983 0.000437169 48 1 0.000195208 -0.000220742 -0.000218727 ------------------------------------------------------------------- Cartesian Forces: Max 0.009913264 RMS 0.001739829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006760609 RMS 0.000749149 Search for a local minimum. Step number 11 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 DE= -6.58D-04 DEPred=-4.31D-04 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 9.36D-01 DXNew= 2.7276D+00 2.8087D+00 Trust test= 1.53D+00 RLast= 9.36D-01 DXMaxT set to 2.73D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00028 0.00224 0.00609 0.00663 0.00908 Eigenvalues --- 0.01204 0.01297 0.01382 0.01563 0.01734 Eigenvalues --- 0.01881 0.01935 0.02262 0.02563 0.02644 Eigenvalues --- 0.02786 0.02799 0.02810 0.02815 0.02817 Eigenvalues --- 0.02819 0.02835 0.02849 0.02858 0.02863 Eigenvalues --- 0.02864 0.02866 0.02878 0.02886 0.03055 Eigenvalues --- 0.03134 0.03329 0.03642 0.03672 0.04060 Eigenvalues --- 0.04703 0.05405 0.05801 0.05971 0.06152 Eigenvalues --- 0.06500 0.06631 0.07280 0.07452 0.07622 Eigenvalues --- 0.07720 0.08592 0.09247 0.10021 0.10942 Eigenvalues --- 0.11730 0.11967 0.12172 0.14801 0.15447 Eigenvalues --- 0.15940 0.15970 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16030 0.16066 0.16756 Eigenvalues --- 0.17810 0.19830 0.20587 0.21999 0.22401 Eigenvalues --- 0.22602 0.22887 0.23450 0.23571 0.23697 Eigenvalues --- 0.24141 0.24337 0.24528 0.24630 0.24813 Eigenvalues --- 0.24925 0.24985 0.25204 0.25405 0.26529 Eigenvalues --- 0.27958 0.28917 0.29984 0.30790 0.31250 Eigenvalues --- 0.31667 0.31771 0.31823 0.31988 0.32093 Eigenvalues --- 0.32118 0.32141 0.32156 0.32228 0.32324 Eigenvalues --- 0.32393 0.32861 0.33251 0.33303 0.33331 Eigenvalues --- 0.33360 0.33361 0.33383 0.33573 0.34830 Eigenvalues --- 0.35574 0.37625 0.37701 0.38033 0.39385 Eigenvalues --- 0.43178 0.45435 0.46279 0.48546 0.49032 Eigenvalues --- 0.49614 0.50803 0.50914 0.51566 0.52727 Eigenvalues --- 0.53079 0.54897 0.55855 0.56421 0.56761 Eigenvalues --- 0.56956 0.57080 0.57141 0.60111 0.73120 Eigenvalues --- 0.73965 0.99908 1.00650 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.51725369D-04. EnCoef did 100 forward-backward iterations DidBck=F Rises=F En-DIIS coefs: 0.81820 0.00000 0.00209 0.12028 0.05944 Iteration 1 RMS(Cart)= 0.19101362 RMS(Int)= 0.08880526 Iteration 2 RMS(Cart)= 0.09870415 RMS(Int)= 0.05457727 Iteration 3 RMS(Cart)= 0.04131715 RMS(Int)= 0.02530150 Iteration 4 RMS(Cart)= 0.03510068 RMS(Int)= 0.00338670 Iteration 5 RMS(Cart)= 0.00304758 RMS(Int)= 0.00165166 Iteration 6 RMS(Cart)= 0.00001548 RMS(Int)= 0.00165162 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00165162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78864 0.00059 -0.00022 0.00774 0.00818 2.79682 R2 2.89129 -0.00063 -0.00176 0.01224 0.01079 2.90208 R3 2.92216 -0.00024 0.00008 -0.00564 -0.00572 2.91643 R4 2.07742 -0.00021 -0.00070 0.00626 0.00556 2.08298 R5 2.58227 -0.00032 -0.00041 0.00224 0.00074 2.58301 R6 2.82416 0.00041 0.00160 -0.01158 -0.00929 2.81488 R7 2.88890 0.00000 0.00118 -0.00595 -0.00482 2.88408 R8 2.31155 -0.00010 -0.00012 -0.00137 -0.00149 2.31006 R9 2.73980 0.00057 0.00136 -0.00869 -0.00680 2.73300 R10 2.08133 0.00025 0.00028 0.00244 0.00272 2.08405 R11 2.07119 -0.00064 -0.00105 0.00635 0.00529 2.07648 R12 2.56701 0.00042 -0.00058 0.00886 0.00918 2.57619 R13 2.75126 0.00048 0.00225 -0.01479 -0.01254 2.73872 R14 2.32021 -0.00052 -0.00009 -0.00018 -0.00027 2.31994 R15 2.06895 0.00030 -0.00098 0.01190 0.01092 2.07986 R16 2.07847 -0.00073 -0.00141 0.00868 0.00727 2.08574 R17 2.05828 0.00026 0.00128 -0.00380 -0.00252 2.05576 R18 2.85572 -0.00080 -0.00020 -0.00347 -0.00386 2.85186 R19 2.88586 -0.00090 -0.00153 0.00997 0.00844 2.89431 R20 2.08471 -0.00005 -0.00027 0.00181 0.00154 2.08625 R21 2.59647 -0.00246 -0.00162 0.00315 0.00056 2.59703 R22 2.59846 0.00676 0.00450 -0.00911 -0.00400 2.59446 R23 2.82280 0.00124 0.00180 -0.00897 -0.00802 2.81479 R24 2.71438 0.00288 0.00167 -0.00031 0.00064 2.71502 R25 2.07879 0.00012 0.00021 0.00116 0.00137 2.08016 R26 2.06899 -0.00008 0.00020 0.00288 0.00308 2.07207 R27 2.69896 -0.00229 -0.00240 0.01336 0.01077 2.70974 R28 2.65792 -0.00121 -0.00079 0.00348 0.00269 2.66061 R29 2.60044 0.00627 0.00353 -0.00144 0.00265 2.60309 R30 2.64517 -0.00178 -0.00099 0.00152 0.00061 2.64578 R31 1.91083 -0.00087 -0.00112 0.01045 0.00933 1.92016 R32 2.62946 -0.00065 -0.00030 -0.00058 -0.00088 2.62858 R33 2.05439 -0.00010 -0.00009 0.00199 0.00190 2.05628 R34 2.66570 -0.00118 -0.00057 0.00224 0.00160 2.66730 R35 2.05367 -0.00014 -0.00008 0.00271 0.00262 2.05629 R36 2.62723 -0.00083 -0.00041 -0.00149 -0.00198 2.62525 R37 2.05337 -0.00005 0.00000 0.00227 0.00227 2.05564 R38 2.05448 -0.00010 -0.00006 0.00263 0.00257 2.05705 R39 2.65074 -0.00232 -0.00188 0.00483 0.00306 2.65380 R40 2.66072 0.00031 0.00106 -0.00542 -0.00431 2.65642 R41 2.65196 -0.00038 0.00021 -0.00178 -0.00151 2.65045 R42 2.05222 -0.00002 -0.00021 0.00396 0.00375 2.05597 R43 2.61442 -0.00125 -0.00116 0.00312 0.00190 2.61632 R44 2.04969 -0.00006 -0.00004 0.00215 0.00211 2.05179 R45 2.63056 -0.00020 0.00011 -0.00220 -0.00200 2.62856 R46 2.59967 -0.00020 -0.00080 0.00489 0.00417 2.60384 R47 2.60950 -0.00109 -0.00104 0.00356 0.00246 2.61195 R48 2.60143 -0.00016 -0.00062 0.00370 0.00314 2.60457 R49 2.05090 0.00001 0.00004 0.00149 0.00153 2.05243 R50 2.70619 -0.00021 -0.00006 -0.00059 -0.00082 2.70537 R51 2.70703 -0.00019 0.00004 -0.00119 -0.00131 2.70572 R52 2.06457 -0.00012 0.00053 -0.00069 -0.00016 2.06442 R53 2.07874 -0.00014 -0.00045 0.00531 0.00486 2.08360 A1 2.04881 -0.00004 -0.00324 0.01317 0.00558 2.05439 A2 1.94015 -0.00048 -0.00052 0.00410 0.00484 1.94499 A3 1.86753 0.00019 -0.00064 0.00138 0.00251 1.87004 A4 1.90237 0.00076 0.00460 -0.00823 -0.00049 1.90189 A5 1.82374 -0.00025 0.00033 -0.00616 -0.00655 1.81719 A6 1.86945 -0.00020 -0.00051 -0.00637 -0.00806 1.86139 A7 2.14572 0.00056 -0.00091 -0.01046 -0.02939 2.11634 A8 1.97493 0.00026 -0.00203 0.02405 0.01648 1.99141 A9 2.15348 -0.00084 0.00415 -0.05339 -0.05604 2.09744 A10 2.05134 -0.00043 -0.00231 0.00176 -0.00765 2.04369 A11 2.19477 -0.00050 0.00090 -0.01244 -0.00838 2.18639 A12 2.03602 0.00096 0.00160 0.00822 0.01274 2.04875 A13 2.05128 -0.00016 -0.00298 0.00270 -0.00297 2.04831 A14 1.86797 -0.00012 0.00049 0.00485 0.00502 1.87299 A15 1.83629 0.00023 -0.00054 0.01633 0.01766 1.85395 A16 1.93478 0.00038 0.00192 -0.01969 -0.01696 1.91782 A17 1.90646 -0.00033 0.00013 -0.00194 -0.00119 1.90528 A18 1.85542 0.00001 0.00121 -0.00077 0.00008 1.85550 A19 2.14141 0.00041 -0.00144 0.00615 0.00152 2.14293 A20 2.04552 -0.00076 0.00571 -0.04502 -0.04033 2.00519 A21 2.08112 0.00036 -0.00581 0.05761 0.05124 2.13235 A22 2.06836 -0.00041 -0.00187 0.00306 -0.00093 2.06743 A23 2.05887 -0.00005 0.00350 -0.02426 -0.01966 2.03920 A24 2.15554 0.00048 -0.00160 0.02048 0.01989 2.17543 A25 1.90614 0.00100 -0.00128 0.02990 0.02879 1.93493 A26 1.95159 -0.00178 -0.00205 -0.01752 -0.01964 1.93194 A27 1.89152 0.00021 0.00519 -0.03831 -0.03317 1.85835 A28 1.89533 0.00019 0.00270 -0.02115 -0.01831 1.87702 A29 1.92443 -0.00045 -0.00254 0.01686 0.01453 1.93897 A30 1.89497 0.00081 -0.00207 0.03082 0.02845 1.92341 A31 1.87399 -0.00058 -0.00246 0.00929 0.00664 1.88062 A32 2.04276 0.00019 0.00130 -0.02737 -0.02749 2.01527 A33 1.84971 0.00013 -0.00340 0.03940 0.03608 1.88579 A34 1.93918 -0.00012 0.00524 -0.05058 -0.04695 1.89222 A35 1.88980 0.00036 -0.00023 0.01479 0.01483 1.90464 A36 1.86169 0.00008 -0.00102 0.02201 0.02166 1.88334 A37 2.20976 0.00121 0.00035 0.01149 0.01095 2.22071 A38 2.15456 -0.00129 -0.00033 -0.01339 -0.01459 2.13997 A39 1.91768 0.00009 -0.00023 0.00432 0.00482 1.92250 A40 2.12160 -0.00029 0.00063 -0.00744 -0.00762 2.11398 A41 1.86615 0.00094 0.00059 -0.00064 0.00021 1.86636 A42 2.29431 -0.00064 -0.00124 0.00847 0.00773 2.30204 A43 1.88885 0.00000 -0.00106 -0.00153 -0.00397 1.88488 A44 1.91259 0.00018 0.00063 0.00509 0.00577 1.91836 A45 1.87770 -0.00001 0.00162 -0.00836 -0.00595 1.87175 A46 1.95676 -0.00019 -0.00045 -0.00030 0.00062 1.95738 A47 1.96124 0.00006 -0.00072 0.00469 0.00336 1.96459 A48 1.86494 -0.00003 0.00012 0.00018 0.00012 1.86506 A49 1.85825 0.00128 0.00102 -0.00477 -0.00410 1.85416 A50 2.34834 -0.00104 -0.00102 0.00769 0.00673 2.35506 A51 2.07658 -0.00024 0.00001 -0.00298 -0.00273 2.07385 A52 1.87601 0.00001 0.00014 0.00018 0.00109 1.87709 A53 2.12946 0.00063 0.00070 -0.00123 -0.00084 2.12861 A54 2.27762 -0.00064 -0.00082 0.00072 -0.00071 2.27691 A55 1.90517 -0.00231 -0.00130 -0.00042 -0.00321 1.90196 A56 2.14926 0.00103 0.00407 -0.03058 -0.03088 2.11838 A57 2.17219 0.00138 0.00546 -0.03489 -0.03357 2.13862 A58 2.05207 -0.00005 -0.00026 0.00100 0.00088 2.05295 A59 2.11875 -0.00020 -0.00034 -0.00041 -0.00082 2.11792 A60 2.11237 0.00026 0.00060 -0.00058 -0.00006 2.11231 A61 2.11751 -0.00036 -0.00030 0.00039 0.00008 2.11759 A62 2.07960 0.00045 0.00077 -0.00046 0.00031 2.07991 A63 2.08607 -0.00009 -0.00046 0.00006 -0.00041 2.08566 A64 2.11348 -0.00009 -0.00004 0.00187 0.00174 2.11522 A65 2.08236 -0.00007 -0.00022 -0.00076 -0.00094 2.08141 A66 2.08735 0.00015 0.00026 -0.00111 -0.00081 2.08654 A67 2.07715 0.00011 -0.00009 0.00088 0.00076 2.07791 A68 2.10303 -0.00007 -0.00002 -0.00025 -0.00026 2.10276 A69 2.10301 -0.00004 0.00011 -0.00062 -0.00050 2.10251 A70 2.10736 -0.00019 0.00218 -0.01806 -0.01592 2.09144 A71 2.07595 -0.00008 -0.00199 0.01542 0.01339 2.08934 A72 2.09824 0.00026 -0.00013 0.00209 0.00199 2.10024 A73 2.12609 -0.00006 -0.00009 -0.00029 -0.00034 2.12575 A74 2.07793 0.00002 0.00075 -0.00753 -0.00681 2.07112 A75 2.07876 0.00005 -0.00064 0.00797 0.00730 2.08606 A76 2.03942 0.00016 0.00030 -0.00130 -0.00113 2.03829 A77 2.12611 -0.00024 -0.00067 0.00236 0.00174 2.12785 A78 2.11766 0.00009 0.00036 -0.00107 -0.00065 2.11700 A79 2.12325 0.00003 0.00009 -0.00025 -0.00009 2.12315 A80 2.24667 0.00001 -0.00050 0.00313 0.00312 2.24980 A81 1.91269 -0.00004 0.00039 -0.00299 -0.00316 1.90953 A82 2.13082 -0.00023 -0.00041 0.00216 0.00182 2.13265 A83 1.91205 0.00003 0.00034 -0.00257 -0.00280 1.90925 A84 2.23990 0.00020 0.00002 0.00048 0.00100 2.24090 A85 2.04807 -0.00015 0.00025 -0.00256 -0.00244 2.04563 A86 2.12344 -0.00012 -0.00073 0.00285 0.00217 2.12560 A87 2.11149 0.00027 0.00050 -0.00045 0.00010 2.11159 A88 1.83058 0.00001 0.00238 -0.01776 -0.01696 1.81363 A89 1.88081 -0.00001 0.00089 -0.00720 -0.00780 1.87301 A90 1.91027 0.00003 -0.00009 0.00165 0.00195 1.91223 A91 1.90958 0.00006 0.00049 -0.00396 -0.00316 1.90642 A92 1.90929 0.00008 -0.00002 0.00196 0.00233 1.91162 A93 1.90971 0.00000 0.00021 -0.00294 -0.00242 1.90729 A94 1.94311 -0.00015 -0.00142 0.00992 0.00848 1.95159 A95 1.83080 0.00006 0.00241 -0.01775 -0.01688 1.81393 D1 -0.11027 -0.00014 -0.04600 0.34499 0.29708 0.18680 D2 2.89139 -0.00036 -0.00811 0.03529 0.02329 2.91468 D3 2.09618 0.00046 -0.04277 0.34849 0.30582 2.40200 D4 -1.18534 0.00024 -0.00488 0.03879 0.03202 -1.15332 D5 -2.15135 0.00007 -0.04403 0.34386 0.30022 -1.85113 D6 0.85031 -0.00015 -0.00614 0.03416 0.02643 0.87674 D7 0.09206 0.00046 0.03092 -0.12330 -0.09396 -0.00190 D8 -3.01965 -0.00041 0.02249 -0.09792 -0.07524 -3.09489 D9 -2.13275 0.00047 0.03017 -0.13244 -0.10500 -2.23775 D10 1.03872 -0.00040 0.02175 -0.10705 -0.08628 0.95244 D11 2.15674 0.00050 0.02852 -0.11850 -0.09238 2.06436 D12 -0.95497 -0.00038 0.02010 -0.09311 -0.07366 -1.02863 D13 0.86987 -0.00024 -0.00066 0.02031 0.02241 0.89228 D14 -1.26874 -0.00012 0.00018 0.01850 0.02061 -1.24813 D15 2.99300 -0.00018 -0.00120 0.02020 0.02073 3.01373 D16 -3.12837 -0.00006 -0.00167 0.03443 0.03335 -3.09501 D17 1.01621 0.00006 -0.00083 0.03262 0.03155 1.04776 D18 -1.00523 0.00001 -0.00221 0.03432 0.03167 -0.97356 D19 -1.16461 -0.00009 0.00068 0.02018 0.02155 -1.14306 D20 2.97997 0.00003 0.00151 0.01837 0.01975 2.99972 D21 0.95852 -0.00003 0.00014 0.02007 0.01987 0.97839 D22 -0.10223 -0.00027 0.02703 -0.34361 -0.31460 -0.41683 D23 3.09039 -0.00094 0.01813 -0.28403 -0.26255 2.82784 D24 -3.08963 -0.00013 -0.01500 -0.00893 -0.03038 -3.12001 D25 0.10298 -0.00080 -0.02390 0.05065 0.02167 0.12465 D26 0.77719 -0.00010 0.00904 -0.09757 -0.08751 0.68969 D27 2.97079 -0.00061 0.01502 -0.17855 -0.16359 2.80719 D28 -1.23966 -0.00030 0.01199 -0.13793 -0.12641 -1.36607 D29 -2.50505 -0.00019 0.04737 -0.40485 -0.35569 -2.86073 D30 -0.31145 -0.00071 0.05334 -0.48584 -0.43177 -0.74322 D31 1.76129 -0.00039 0.05032 -0.44522 -0.39459 1.36670 D32 0.33479 0.00022 0.00562 0.13629 0.14244 0.47723 D33 -1.85410 -0.00007 0.00484 0.15675 0.16322 -1.69088 D34 2.46026 -0.00013 0.00350 0.14827 0.15288 2.61314 D35 -2.85313 0.00079 0.01370 0.08160 0.09402 -2.75911 D36 1.24117 0.00050 0.01292 0.10206 0.11480 1.35597 D37 -0.72766 0.00044 0.01158 0.09358 0.10446 -0.62320 D38 -0.36749 0.00000 -0.01968 0.07422 0.05578 -0.31172 D39 2.96187 -0.00011 -0.01061 -0.04671 -0.05445 2.90743 D40 1.78797 0.00004 -0.01972 0.06581 0.04569 1.83366 D41 -1.16585 -0.00007 -0.01065 -0.05512 -0.06454 -1.23039 D42 -2.45637 0.00007 -0.01703 0.05222 0.03534 -2.42103 D43 0.87300 -0.00004 -0.00796 -0.06872 -0.07488 0.79811 D44 0.15182 -0.00043 0.00041 -0.07125 -0.07105 0.08077 D45 -3.02143 0.00048 0.00928 -0.09898 -0.09211 -3.11354 D46 3.10197 -0.00043 -0.00735 0.04137 0.03727 3.13924 D47 -0.07128 0.00048 0.00152 0.01364 0.01621 -0.05507 D48 -0.85225 -0.00002 0.10384 -0.80862 -0.70436 -1.55661 D49 1.24590 -0.00024 0.10507 -0.82631 -0.72097 0.52493 D50 -2.94921 -0.00019 0.10459 -0.82373 -0.71847 2.61550 D51 2.47036 -0.00013 0.11206 -0.91992 -0.80835 1.66201 D52 -1.71467 -0.00036 0.11329 -0.93761 -0.82497 -2.53964 D53 0.37341 -0.00030 0.11281 -0.93503 -0.82247 -0.44906 D54 -0.18975 0.00009 -0.01074 0.11203 0.10043 -0.08932 D55 3.00936 -0.00005 -0.00641 0.05292 0.04568 3.05504 D56 -2.44387 0.00037 -0.01436 0.17664 0.16202 -2.28185 D57 0.75524 0.00023 -0.01002 0.11754 0.10727 0.86251 D58 1.80035 0.00013 -0.01598 0.16969 0.15388 1.95423 D59 -1.28373 -0.00001 -0.01164 0.11058 0.09914 -1.18459 D60 -1.32207 0.00034 -0.02937 0.31754 0.28745 -1.03462 D61 1.88071 0.00046 -0.03029 0.32768 0.29666 2.17737 D62 0.83871 -0.00041 -0.02705 0.26418 0.23791 1.07662 D63 -2.24169 -0.00030 -0.02796 0.27432 0.24712 -1.99457 D64 2.89482 0.00000 -0.02507 0.26761 0.24250 3.13732 D65 -0.18559 0.00012 -0.02598 0.27775 0.25171 0.06613 D66 -0.03111 0.00008 0.00670 -0.05732 -0.05145 -0.08257 D67 -3.12727 0.00002 0.00711 -0.06551 -0.05871 3.09721 D68 3.05945 0.00016 0.00284 -0.00542 -0.00291 3.05654 D69 -0.03670 0.00010 0.00325 -0.01362 -0.01017 -0.04687 D70 -3.13688 -0.00001 -0.00879 0.07375 0.06428 -3.07260 D71 -0.33691 0.00049 0.02583 -0.12391 -0.09789 -0.43480 D72 0.05380 -0.00018 -0.00512 0.02298 0.01755 0.07134 D73 2.85377 0.00033 0.02951 -0.17468 -0.14463 2.70914 D74 -0.29812 -0.00023 -0.00016 -0.01623 -0.01576 -0.31389 D75 1.81331 -0.00012 -0.00037 -0.01109 -0.01084 1.80247 D76 -2.36895 -0.00026 -0.00105 -0.00772 -0.00784 -2.37679 D77 2.78545 -0.00011 -0.00061 -0.00621 -0.00683 2.77863 D78 -1.38630 0.00000 -0.00082 -0.00106 -0.00191 -1.38820 D79 0.71462 -0.00013 -0.00150 0.00230 0.00110 0.71572 D80 0.00684 -0.00006 -0.00029 -0.00039 -0.00081 0.00603 D81 3.14141 0.00003 0.00119 -0.01191 -0.01097 3.13044 D82 -3.08308 -0.00015 0.00010 -0.00909 -0.00856 -3.09164 D83 0.05148 -0.00006 0.00158 -0.02061 -0.01872 0.03276 D84 0.02501 0.00003 -0.00272 0.01387 0.01114 0.03615 D85 -3.13049 0.00007 0.00065 -0.00822 -0.00767 -3.13815 D86 -3.11086 -0.00004 -0.00392 0.02320 0.01930 -3.09156 D87 0.01683 0.00000 -0.00055 0.00110 0.00050 0.01732 D88 3.13419 -0.00008 -0.00024 0.00532 0.00522 3.13941 D89 -0.00613 -0.00004 -0.00004 0.00463 0.00470 -0.00143 D90 -0.01511 0.00002 0.00138 -0.00730 -0.00591 -0.02102 D91 3.12776 0.00006 0.00158 -0.00799 -0.00643 3.12133 D92 -0.04801 0.00014 0.00479 -0.02251 -0.01746 -0.06548 D93 -2.84248 -0.00028 -0.03023 0.17717 0.14622 -2.69626 D94 3.10908 0.00007 0.00104 0.00215 0.00351 3.11259 D95 0.31462 -0.00034 -0.03398 0.20183 0.16719 0.48181 D96 -0.00600 -0.00003 -0.00080 0.00668 0.00594 -0.00006 D97 3.13800 -0.00002 -0.00039 0.00358 0.00322 3.14122 D98 3.11815 0.00004 0.00342 -0.02105 -0.01761 3.10054 D99 -0.02103 0.00005 0.00383 -0.02414 -0.02033 -0.04136 D100 -0.00624 0.00002 0.00133 -0.00840 -0.00710 -0.01334 D101 3.14022 0.00001 0.00081 -0.00529 -0.00450 3.13572 D102 3.13295 0.00002 0.00093 -0.00532 -0.00439 3.12856 D103 -0.00378 0.00000 0.00041 -0.00220 -0.00178 -0.00556 D104 0.00770 -0.00001 -0.00052 0.00236 0.00182 0.00951 D105 -3.13253 -0.00004 -0.00112 0.00564 0.00453 -3.12799 D106 -3.13878 0.00001 0.00000 -0.00077 -0.00079 -3.13957 D107 0.00418 -0.00003 -0.00060 0.00251 0.00192 0.00610 D108 0.00338 -0.00002 -0.00087 0.00574 0.00490 0.00828 D109 -3.13949 -0.00006 -0.00107 0.00643 0.00542 -3.13407 D110 -3.13959 0.00002 -0.00027 0.00245 0.00217 -3.13741 D111 0.00073 -0.00003 -0.00047 0.00315 0.00270 0.00343 D112 -3.11256 0.00009 0.00041 -0.00025 0.00008 -3.11248 D113 0.06004 -0.00006 -0.00036 -0.00637 -0.00676 0.05328 D114 -0.03294 -0.00004 0.00128 -0.01007 -0.00879 -0.04173 D115 3.13967 -0.00018 0.00051 -0.01619 -0.01563 3.12403 D116 3.11321 -0.00004 0.00133 -0.01046 -0.00920 3.10401 D117 -0.04904 -0.00010 0.00180 -0.01885 -0.01712 -0.06616 D118 0.03248 0.00009 0.00035 0.00036 0.00070 0.03318 D119 -3.12978 0.00003 0.00082 -0.00803 -0.00722 -3.13700 D120 0.01287 -0.00004 -0.00190 0.01135 0.00945 0.02231 D121 -3.13014 -0.00005 -0.00095 0.00202 0.00108 -3.12906 D122 3.12343 0.00010 -0.00111 0.01721 0.01610 3.13954 D123 -0.01957 0.00009 -0.00015 0.00788 0.00774 -0.01183 D124 0.00632 0.00008 0.00098 -0.00348 -0.00252 0.00380 D125 3.10767 -0.00008 0.00016 -0.00728 -0.00707 3.10060 D126 -3.13387 0.00009 0.00002 0.00579 0.00579 -3.12808 D127 -0.03252 -0.00007 -0.00079 0.00199 0.00124 -0.03128 D128 -0.00562 -0.00003 0.00063 -0.00608 -0.00545 -0.01107 D129 3.10761 -0.00015 -0.00095 -0.00377 -0.00465 3.10297 D130 -3.11389 0.00010 0.00132 -0.00305 -0.00182 -3.11571 D131 -0.00066 -0.00002 -0.00026 -0.00075 -0.00102 -0.00167 D132 2.98664 0.00022 0.01391 -0.07461 -0.06049 2.92616 D133 -0.19131 0.00008 0.01317 -0.07801 -0.06455 -0.25586 D134 -0.01394 -0.00004 -0.00128 0.00753 0.00626 -0.00768 D135 -3.13502 0.00002 -0.00173 0.01582 0.01409 -3.12093 D136 -3.12146 0.00011 0.00061 0.00481 0.00536 -3.11610 D137 0.04065 0.00017 0.00016 0.01310 0.01318 0.05383 D138 0.19237 -0.00005 -0.01278 0.07914 0.06608 0.25846 D139 -2.97985 -0.00019 -0.01449 0.08166 0.06696 -2.91289 D140 -0.30986 0.00011 0.02099 -0.12841 -0.10737 -0.41723 D141 -2.38464 0.00001 0.02054 -0.12751 -0.10673 -2.49138 D142 1.76504 0.00014 0.02204 -0.13832 -0.11647 1.64857 D143 0.30954 -0.00011 -0.02114 0.12797 0.10677 0.41631 D144 2.38495 -0.00004 -0.02074 0.12688 0.10590 2.49085 D145 -1.76528 -0.00018 -0.02237 0.13853 0.11635 -1.64893 Item Value Threshold Converged? Maximum Force 0.006761 0.000450 NO RMS Force 0.000749 0.000300 NO Maximum Displacement 1.867337 0.001800 NO RMS Displacement 0.306313 0.001200 NO Predicted change in Energy=-9.382549D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.253884 -0.218237 0.010382 2 7 0 0.264119 -0.004253 1.474809 3 6 0 1.246696 0.730447 2.077376 4 6 0 2.579644 0.843545 1.342728 5 7 0 2.555552 0.731661 -0.098976 6 6 0 1.505033 0.192096 -0.779979 7 8 0 1.460263 0.054711 -1.999106 8 6 0 3.775791 1.144157 -0.763237 9 1 0 3.749949 2.219040 -0.998431 10 1 0 4.651674 0.966216 -0.115643 11 1 0 3.850920 0.546801 -1.669310 12 1 0 3.253937 0.080888 1.766902 13 1 0 3.002238 1.818703 1.621843 14 8 0 1.178918 1.215900 3.197232 15 6 0 -1.072738 -0.137001 2.118242 16 6 0 -1.788300 -1.290496 1.458756 17 6 0 -1.358919 -2.029632 0.382661 18 6 0 -0.107773 -1.676077 -0.344182 19 1 0 0.727194 -2.343842 -0.082228 20 1 0 -0.225403 -1.726129 -1.433197 21 6 0 -2.344156 -3.050545 0.156310 22 6 0 -3.360267 -2.854192 1.148842 23 7 0 -3.011232 -1.744601 1.886729 24 1 0 -3.321896 -1.605119 2.844069 25 6 0 -4.486725 -3.681685 1.230033 26 6 0 -4.594991 -4.716212 0.306523 27 6 0 -3.614369 -4.917304 -0.688565 28 6 0 -2.497978 -4.095043 -0.775165 29 1 0 -1.752478 -4.256549 -1.551739 30 1 0 -3.739294 -5.729195 -1.401681 31 1 0 -5.457623 -5.378038 0.350206 32 1 0 -5.251698 -3.523803 1.987616 33 6 0 -1.054629 -0.379719 3.630381 34 6 0 -0.401552 -1.509732 4.148742 35 6 0 -0.388821 -1.790455 5.522860 36 6 0 -1.075481 -0.913493 6.345217 37 6 0 -1.749683 0.190443 5.833764 38 6 0 -1.763879 0.483866 4.483156 39 1 0 -2.280925 1.361859 4.107117 40 8 0 -2.381795 0.857051 6.861250 41 6 0 -1.776479 0.321450 8.042886 42 8 0 -1.261923 -0.972354 7.709168 43 1 0 -2.530089 0.223418 8.827674 44 1 0 -0.944534 0.975210 8.353012 45 1 0 0.125149 -2.657321 5.926913 46 1 0 0.125504 -2.168751 3.462017 47 1 0 -1.636586 0.793395 1.930507 48 1 0 -0.546454 0.415687 -0.405060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.480014 0.000000 3 C 2.481561 1.366869 0.000000 4 C 2.883000 2.469386 1.526188 0.000000 5 N 2.492377 2.875593 2.539609 1.446239 0.000000 6 C 1.535714 2.581180 2.919082 2.466792 1.363263 7 O 2.359638 3.674550 4.137625 3.611527 2.295302 8 C 3.854664 4.319669 3.825776 2.440537 1.449268 9 H 4.379554 4.817775 4.235891 2.956793 2.109004 10 H 4.556245 4.766759 4.056944 2.536770 2.109270 11 H 4.042934 4.801488 4.566548 3.282768 2.044040 12 H 3.489292 3.005258 2.132448 1.102833 2.095888 13 H 3.781452 3.292732 2.115121 1.098828 2.083844 14 O 3.615031 2.300515 1.222430 2.353693 3.604802 15 C 2.491907 1.489568 2.476673 3.860413 4.339944 16 C 2.723608 2.422210 3.698392 4.862770 5.038323 17 C 2.453748 2.815883 4.156841 4.968819 4.814540 18 C 1.543311 2.498405 3.672859 4.051712 3.598698 19 H 2.179632 2.848241 3.792760 3.952405 3.577973 20 H 2.141815 3.414818 4.530559 4.709275 3.943930 21 C 3.846177 4.221544 5.557033 6.388688 6.194949 22 C 4.615889 4.622183 5.910661 6.999528 7.029388 23 N 4.063428 3.731811 4.928708 6.184848 6.408119 24 H 4.768587 4.158984 5.187940 6.563396 6.976134 25 C 5.996365 6.012814 7.284025 8.391900 8.416505 26 C 6.620503 6.868653 8.180912 9.135645 8.998556 27 C 6.126429 6.622758 7.948426 8.699387 8.386080 28 C 4.818657 5.424585 6.741286 7.393063 7.020860 29 H 4.772177 5.595416 6.858255 7.290829 6.749213 30 H 6.950543 7.554897 8.870790 9.521642 9.113988 31 H 7.704566 7.929731 9.232801 10.212290 10.086682 32 H 6.719200 6.563111 7.767614 8.989968 9.133235 33 C 3.852620 2.554714 2.990049 4.465163 5.308171 34 C 4.384471 3.139984 3.467806 4.722199 5.640161 35 C 5.768219 4.472534 4.571785 5.763961 6.829015 36 C 6.510049 5.132457 5.129280 6.439878 7.577503 37 C 6.171959 4.805600 4.835322 6.272083 7.350195 38 C 4.956816 3.660763 3.861624 5.371951 6.301970 39 H 5.070030 3.908012 4.118573 5.615660 6.440488 40 O 7.418723 6.062710 6.005616 7.420926 8.534510 41 C 8.302696 6.885474 6.700311 8.008778 9.231722 42 O 7.882745 6.491013 6.396075 7.654194 8.856856 43 H 9.256901 7.869184 7.751626 9.083961 10.286260 44 H 8.512344 7.051940 6.651691 7.847372 9.151285 45 H 6.400863 5.184526 5.249169 6.268602 7.328260 46 H 3.966709 2.941643 3.402889 4.425848 5.195979 47 H 2.878221 2.111062 2.887707 4.257299 4.657965 48 H 1.102267 2.089806 3.078466 3.606982 3.133045 6 7 8 9 10 6 C 0.000000 7 O 1.227660 0.000000 8 C 2.462324 2.841819 0.000000 9 H 3.032469 3.305802 1.100617 0.000000 10 H 3.307863 3.816199 1.103726 1.778198 0.000000 11 H 2.533754 2.462957 1.087863 1.804620 1.797497 12 H 3.091543 4.171423 2.793650 3.530551 2.506283 13 H 3.264387 4.312844 2.596537 2.754120 2.542879 14 O 4.119798 5.331926 4.736477 5.021960 4.805988 15 C 3.892672 4.837913 5.783815 6.206681 6.243094 16 C 4.249242 4.931485 6.467140 7.001915 7.003196 17 C 3.806577 4.238524 6.144206 6.786690 6.734289 18 C 2.506218 2.862365 4.817820 5.521050 5.448511 19 H 2.742785 3.156718 4.682291 5.549447 5.134115 20 H 2.664712 2.516568 4.969602 5.617544 5.724557 21 C 5.119337 5.363025 7.476285 8.138800 8.071553 22 C 6.055688 6.450488 8.400366 8.994644 8.965804 23 N 5.590955 6.191244 7.837788 8.351537 8.371270 24 H 6.297853 7.005742 8.423083 8.910667 8.885352 25 C 7.412657 7.730113 9.773998 10.374362 10.340414 26 C 7.904572 8.046349 10.274157 10.928799 10.861355 27 C 7.233436 7.224288 9.558313 10.259463 10.162259 28 C 5.865465 5.863972 8.173710 8.885611 8.784580 29 H 5.567534 5.395258 7.768598 8.515638 8.387658 30 H 7.934177 7.800376 10.204267 10.928211 10.811603 31 H 8.987897 9.104459 11.359345 12.013067 11.944223 32 H 8.192734 8.587789 10.528656 11.087216 11.075231 33 C 5.131289 6.180982 6.705150 7.159848 6.957452 34 C 5.551899 6.611344 6.972866 7.591580 7.060481 35 C 6.873352 7.962645 8.091413 8.702454 8.049754 36 C 7.658316 8.774687 8.848666 9.328811 8.836081 37 C 7.371213 8.466169 8.657994 9.002224 8.773519 38 C 6.202541 7.252515 7.658236 7.966237 7.908283 39 H 6.291704 7.279497 7.775060 7.948133 8.127064 40 O 8.598720 9.690772 9.804647 10.061207 9.907504 41 C 9.414245 10.554110 10.442814 10.765114 10.406655 42 O 9.004310 10.134877 10.081658 10.541638 9.997817 43 H 10.420662 11.539953 11.515097 11.831049 11.494015 44 H 9.488159 10.667553 10.267230 10.537304 10.150652 45 H 7.416580 8.482890 8.516838 9.212951 8.374481 46 H 5.046904 6.045596 6.492514 7.230831 6.566117 47 H 4.192620 5.057467 6.055833 6.294910 6.615044 48 H 2.097417 2.588087 4.397813 4.697153 5.235206 11 12 13 14 15 11 H 0.000000 12 H 3.518667 0.000000 13 H 3.629006 1.761930 0.000000 14 O 5.592005 2.764019 2.483892 0.000000 15 C 6.249443 4.346381 4.547155 2.839809 0.000000 16 C 6.705315 5.234482 5.713402 4.255432 1.509139 17 C 6.163685 5.258218 5.946843 4.989580 2.583833 18 C 4.729524 4.341047 5.074535 4.749812 3.059975 19 H 4.542280 3.960180 5.040482 4.861139 3.598884 20 H 4.673154 5.060805 5.684784 5.662907 3.981962 21 C 7.392750 6.613510 7.378434 6.313621 3.735562 22 C 8.456355 7.262532 7.908295 6.431620 3.681799 23 N 8.061332 6.526800 6.994936 5.295219 2.528979 24 H 8.743605 6.873463 7.294591 5.323551 2.782249 25 C 9.787880 8.623400 9.300126 7.743108 5.000901 26 C 10.145769 9.313997 10.107080 8.768362 6.054566 27 C 9.303163 8.842220 9.720661 8.700069 6.098307 28 C 7.915473 7.548843 8.424394 7.583246 5.105802 29 H 7.381332 7.408841 8.341920 7.816233 5.558910 30 H 9.852466 9.628201 10.562230 9.673321 7.125518 31 H 11.217448 10.377773 11.179418 9.779021 7.058445 32 H 10.620761 9.240580 9.838882 8.079651 5.380631 33 C 7.280768 4.716827 5.032440 2.778912 1.531602 34 C 7.494169 4.643902 5.389757 3.291250 2.541222 35 C 8.669802 5.556872 6.304224 4.111511 3.846176 36 C 9.520217 6.379155 6.811971 4.418873 4.297705 37 C 9.369624 6.448843 6.555323 4.071801 3.790855 38 C 8.329632 5.720044 5.717060 3.293862 2.540860 39 H 8.463507 6.144281 5.856373 3.580462 2.768018 40 O 10.569458 7.636510 7.573900 5.121765 5.019750 41 C 11.226983 8.046796 8.142954 5.745849 5.983881 42 O 10.789107 7.537428 7.939055 5.577071 5.656152 43 H 12.288552 9.128514 9.223642 6.814956 6.875336 44 H 11.118760 7.861540 7.848383 5.581133 6.334493 45 H 9.047119 5.881564 6.844418 4.854218 4.721538 46 H 6.898077 4.209678 5.249917 3.554667 2.714686 47 H 6.567511 4.944861 4.760800 3.116114 1.103996 48 H 4.577381 4.390044 4.320880 4.073543 2.636189 16 17 18 19 20 16 C 0.000000 17 C 1.374289 0.000000 18 C 2.494680 1.489520 0.000000 19 H 3.132392 2.160259 1.100773 0.000000 20 H 3.315993 2.162016 1.096492 1.764690 0.000000 21 C 2.259008 1.436729 2.672277 3.160620 2.961372 22 C 2.238810 2.296154 3.767730 4.299224 4.215070 23 N 1.372930 2.252466 3.662204 4.267519 4.333946 24 H 2.090454 3.176794 4.527755 5.050154 5.281847 25 C 3.612699 3.637373 5.067133 5.540470 5.392203 26 C 4.576099 4.206622 5.459026 5.839942 5.573196 27 C 4.593392 3.817490 4.787522 5.083259 4.714145 28 C 3.655069 2.627535 3.427860 3.734783 3.348038 29 H 4.226326 2.975895 3.289694 3.459290 2.957877 30 H 5.629434 4.747297 5.543827 5.757698 5.326627 31 H 5.603643 5.292660 6.542751 6.902558 6.625186 32 H 4.154813 4.467902 5.942334 6.436126 6.340128 33 C 2.466525 3.655474 4.286518 4.562471 5.304739 34 C 3.034330 3.920487 4.505591 4.457680 5.588908 35 C 4.327290 5.236405 5.874883 5.741841 6.958273 36 C 4.952549 6.072741 6.801916 6.826975 7.866812 37 C 4.619022 5.898810 6.659338 6.896121 7.668468 38 C 3.506558 4.826564 5.541772 5.919806 6.500324 39 H 3.780408 5.120926 5.810827 6.350718 6.667527 40 O 5.843897 7.165984 7.969076 8.253691 8.951016 41 C 6.778590 8.023777 8.781663 8.910086 9.818073 42 O 6.280600 7.403036 8.166011 8.157414 9.231759 43 H 7.559308 8.818510 9.674639 9.827872 10.695690 44 H 7.305897 8.528029 9.130754 9.217594 10.177635 45 H 5.049151 5.773663 6.351671 6.047355 7.427060 46 H 2.906378 3.421301 3.845036 3.599217 4.927694 47 H 2.142001 3.231471 3.689142 4.413707 4.433276 48 H 2.815502 2.694474 2.138136 3.056371 2.397397 21 22 23 24 25 21 C 0.000000 22 C 1.433931 0.000000 23 N 2.268222 1.377495 0.000000 24 H 3.204572 2.106050 1.016104 0.000000 25 C 2.478270 1.400088 2.522027 2.876467 0.000000 26 C 2.804152 2.387711 3.719652 4.211747 1.390985 27 C 2.410818 2.774359 4.130612 4.851352 2.443108 28 C 1.407935 2.446438 3.587992 4.469610 2.854259 29 H 2.173007 3.441618 4.440429 5.368080 3.942693 30 H 3.398368 3.861926 5.217346 5.933685 3.417143 31 H 3.892107 3.377355 4.641939 5.001560 2.143444 32 H 3.468639 2.174726 2.862764 2.852892 1.088137 33 C 4.567862 4.194880 2.954915 2.694511 5.333285 34 C 4.699716 4.422778 3.461546 3.199951 5.470364 35 C 5.849019 5.393798 4.483368 3.976582 6.228798 36 C 6.669266 5.999072 4.931125 4.216962 6.742743 37 C 6.564365 5.814832 4.573291 3.825464 6.609018 38 C 5.616972 4.980836 3.641893 3.078616 5.945461 39 H 5.923022 5.262267 3.887617 3.388491 6.211321 40 O 7.760602 6.882030 5.648951 4.804562 7.532693 41 C 8.595970 7.753768 6.609951 5.755665 8.353771 42 O 7.907956 7.140184 6.128396 5.321003 7.727807 43 H 9.270705 8.314165 7.230582 6.306666 8.763698 44 H 9.238591 8.508827 7.313100 6.531340 9.217951 45 H 6.289035 5.917503 5.195482 4.742698 6.661785 46 H 4.219536 4.239245 3.535612 3.547409 5.342600 47 H 4.292354 4.109375 2.886692 3.070461 5.351663 48 H 3.944824 4.585222 3.999285 4.726899 5.915042 26 27 28 29 30 26 C 0.000000 27 C 1.411474 0.000000 28 C 2.439951 1.389223 0.000000 29 H 3.426997 2.155993 1.088542 0.000000 30 H 2.162478 1.087799 2.145656 2.477628 0.000000 31 H 1.088143 2.165388 3.416436 4.313147 2.478926 32 H 2.163141 3.432876 3.942366 5.030755 4.317228 33 C 6.510558 6.767218 5.941021 6.509315 7.819589 34 C 6.529096 6.732999 5.943374 6.470355 7.729915 35 C 7.311777 7.665712 7.030276 7.615191 8.642257 36 C 7.956975 8.482367 7.927522 8.602108 9.502700 37 C 7.919687 8.491579 7.912224 8.620986 9.557841 38 C 7.245706 7.703482 7.011080 7.674087 8.782692 39 H 7.532753 8.012773 7.325406 7.991772 9.097074 40 O 8.883915 9.584473 9.102284 9.865259 10.653519 41 C 9.652635 10.347010 9.888579 10.630874 11.386957 42 O 8.940076 9.571758 9.124852 9.838240 10.572250 43 H 10.063488 10.870211 10.529229 11.331681 11.896869 44 H 10.510190 11.117547 10.556717 11.230679 12.161980 45 H 7.622830 7.928182 7.339325 7.874849 8.836211 46 H 6.223325 6.226437 5.342937 5.746605 7.160236 47 H 6.461057 6.586596 5.653272 6.135259 7.620304 48 H 6.575211 6.158999 4.928703 4.959754 6.996217 31 32 33 34 35 31 H 0.000000 32 H 2.482279 0.000000 33 C 7.424897 5.495391 0.000000 34 C 7.413267 5.678984 1.404328 0.000000 35 C 8.082070 6.256997 2.452540 1.402557 0.000000 36 C 8.664612 6.575955 2.766891 2.373643 1.384498 37 C 8.650215 6.391602 2.379723 2.747244 2.423337 38 C 8.067647 5.869753 1.405716 2.437663 2.853822 39 H 8.344580 6.098153 2.182698 3.432173 3.939729 40 O 9.525269 7.154057 3.705331 4.108616 3.573866 41 C 10.257306 7.970533 4.525804 4.517523 3.568791 42 O 9.548208 7.427270 4.126825 3.702113 2.492296 43 H 10.574225 8.260461 5.436231 5.424655 4.422953 44 H 11.170346 8.905674 4.914386 4.913822 3.995933 45 H 8.346814 6.721557 3.442877 2.180887 1.085763 46 H 7.152216 5.737971 2.149813 1.087973 2.157478 47 H 7.428611 5.631207 2.145797 3.427867 4.597630 48 H 7.632645 6.586638 4.144358 4.946246 6.327096 36 37 38 39 40 36 C 0.000000 37 C 1.390974 0.000000 38 C 2.427710 1.382187 0.000000 39 H 3.411659 2.153077 1.086100 0.000000 40 O 2.259994 1.378281 2.485240 2.801830 0.000000 41 C 2.213270 2.213165 3.563456 4.102096 1.431621 42 O 1.377892 2.259899 3.574869 4.411539 2.306469 43 H 3.093711 3.094126 4.419247 4.862282 2.071305 44 H 2.759635 2.758756 3.986042 4.468004 2.074858 45 H 2.158107 3.410782 3.939532 5.025401 4.416850 46 H 3.366137 3.835011 3.413044 4.321141 5.195845 47 H 4.766338 3.951172 2.574496 2.340077 4.987145 48 H 6.900206 6.357785 5.037999 4.925787 7.507499 41 42 43 44 45 41 C 0.000000 42 O 1.431805 0.000000 43 H 1.092442 2.071032 0.000000 44 H 1.102594 2.075638 1.817823 0.000000 45 H 4.119054 2.817714 4.874768 4.497272 0.000000 46 H 5.550045 4.625430 6.447086 5.911962 2.512849 47 H 6.132168 6.054020 6.978119 6.462241 5.566185 48 H 8.537543 8.263126 9.445378 8.784951 7.070242 46 47 48 46 H 0.000000 47 H 3.771577 0.000000 48 H 4.699483 2.604980 0.000000 Stoichiometry C22H19N3O4 Framework group C1[X(C22H19N3O4)] Deg. of freedom 138 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.271469 1.053073 -0.476124 2 7 0 0.834620 1.340115 -0.267521 3 6 0 0.385912 2.618266 -0.084979 4 6 0 1.389241 3.637903 0.446926 5 7 0 2.787496 3.407516 0.158115 6 6 0 3.270210 2.194050 -0.233006 7 8 0 4.452557 1.953330 -0.459402 8 6 0 3.657255 4.538540 0.412444 9 1 0 3.736024 5.180489 -0.478091 10 1 0 3.260735 5.158176 1.235266 11 1 0 4.626583 4.127070 0.685467 12 1 0 1.238195 3.709136 1.537042 13 1 0 1.090052 4.609437 0.029757 14 8 0 -0.772922 2.984941 -0.215314 15 6 0 -0.079138 0.296072 -0.809584 16 6 0 0.541850 -1.050208 -0.527794 17 6 0 1.776200 -1.297687 0.023391 18 6 0 2.721231 -0.186678 0.325461 19 1 0 2.751383 0.052034 1.399615 20 1 0 3.749724 -0.414788 0.021384 21 6 0 1.899563 -2.723464 0.150399 22 6 0 0.680711 -3.278540 -0.361897 23 7 0 -0.095378 -2.232855 -0.811029 24 1 0 -1.108538 -2.288143 -0.865034 25 6 0 0.449346 -4.659093 -0.389999 26 6 0 1.450450 -5.490968 0.100525 27 6 0 2.664125 -4.966296 0.594459 28 6 0 2.899048 -3.597303 0.619138 29 1 0 3.842205 -3.205887 0.996194 30 1 0 3.429257 -5.648565 0.958313 31 1 0 1.294803 -6.567911 0.095767 32 1 0 -0.479569 -5.069561 -0.780735 33 6 0 -1.499865 0.302887 -0.237487 34 6 0 -1.698130 0.133097 1.142368 35 6 0 -2.982108 0.098122 1.705700 36 6 0 -4.050076 0.211890 0.832009 37 6 0 -3.859946 0.349591 -0.539011 38 6 0 -2.600636 0.393828 -1.107010 39 1 0 -2.474570 0.521003 -2.178247 40 8 0 -5.085100 0.391101 -1.169036 41 6 0 -6.011993 0.628138 -0.104037 42 8 0 -5.399914 0.164936 1.104626 43 1 0 -6.930708 0.066005 -0.286795 44 1 0 -6.203328 1.711006 -0.023412 45 1 0 -3.137352 -0.021582 2.773619 46 1 0 -0.826769 0.049340 1.788433 47 1 0 -0.152318 0.439212 -1.901812 48 1 0 2.401734 0.804308 -1.542022 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1814167 0.1418736 0.0849282 Standard basis: 6-31G(d) (6D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 888 primitive gaussians, 473 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2716.1741540464 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 473 RedAO= T EigKep= 3.46D-04 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-13362/179473/Gau-10091.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996484 0.011623 -0.000253 0.082971 Ang= 9.61 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1314.93176749 A.U. after 16 cycles NFock= 16 Conv=0.40D-08 -V/T= 2.0093 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 0.001083261 -0.000841642 -0.001689750 2 7 -0.002300016 -0.001359890 -0.002792482 3 6 0.004400750 0.000757713 0.002157903 4 6 -0.000041389 0.001499420 0.004311968 5 7 -0.005220994 -0.003812634 0.005892792 6 6 -0.001286826 0.005042108 0.001048460 7 8 0.007070085 0.000824464 0.001550779 8 6 0.001870689 -0.000359411 -0.004687198 9 1 0.000364749 -0.002577630 -0.002456997 10 1 -0.005915425 -0.002168307 -0.002780478 11 1 0.004286200 0.003539124 -0.005121303 12 1 -0.000698850 0.000367519 0.001151097 13 1 -0.002431733 -0.002099856 0.000083112 14 8 -0.003820739 0.000918930 0.000781455 15 6 -0.003185946 -0.001120392 0.003085503 16 6 0.011021269 0.001218856 -0.009723543 17 6 -0.001520666 0.003171758 0.005104359 18 6 0.002173828 0.000786401 -0.002525708 19 1 -0.000137957 0.000486477 -0.000067574 20 1 0.000112912 -0.000343108 0.001515230 21 6 -0.008508268 -0.001945970 0.002706659 22 6 0.001367742 -0.008595728 -0.011927958 23 7 -0.007605285 0.000862775 0.016428875 24 1 -0.000880634 0.001808981 -0.004350633 25 6 0.002067969 0.001561653 0.001119467 26 6 0.000442447 -0.000982074 -0.001200301 27 6 -0.001650537 -0.000447274 0.000834878 28 6 0.001804693 0.002327579 0.000891735 29 1 -0.000572592 0.000092063 0.000805384 30 1 0.000009092 0.000569131 0.000621587 31 1 0.000952944 0.000545817 -0.000293992 32 1 0.000636989 0.000116174 -0.000484357 33 6 0.005583427 -0.003149291 -0.000703906 34 6 -0.000140487 0.002554253 -0.002233016 35 6 -0.001267893 0.000205652 0.001234749 36 6 0.000975092 -0.002174441 -0.000707101 37 6 -0.001055108 0.000879276 -0.001114757 38 6 -0.001177082 0.001079752 0.000981503 39 1 0.000696058 -0.000255101 -0.000058355 40 8 0.001352073 0.000535076 0.000199159 41 6 -0.000782318 -0.000473749 0.000238979 42 8 0.001165265 0.001061596 0.000095244 43 1 0.000688763 0.000107150 -0.000748373 44 1 -0.001327632 -0.000662609 0.000417285 45 1 -0.000280411 0.000572831 -0.000507848 46 1 -0.000544741 0.000480830 0.001356058 47 1 0.001162379 -0.000030173 0.001291955 48 1 0.001064853 -0.000574077 0.000269452 ------------------------------------------------------------------- Cartesian Forces: Max 0.016428875 RMS 0.003175393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012988878 RMS 0.002120467 Search for a local minimum. Step number 12 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 11 DE= 1.10D-03 DEPred=-9.38D-04 R=-1.18D+00 Trust test=-1.18D+00 RLast= 2.32D+00 DXMaxT set to 1.36D+00 ITU= -1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.58572. Iteration 1 RMS(Cart)= 0.14752860 RMS(Int)= 0.03913872 Iteration 2 RMS(Cart)= 0.04690101 RMS(Int)= 0.00947774 Iteration 3 RMS(Cart)= 0.01256141 RMS(Int)= 0.00058930 Iteration 4 RMS(Cart)= 0.00041536 RMS(Int)= 0.00045135 Iteration 5 RMS(Cart)= 0.00000043 RMS(Int)= 0.00045135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79682 0.00002 -0.00479 0.00000 -0.00489 2.79193 R2 2.90208 -0.00057 -0.00632 0.00000 -0.00638 2.89570 R3 2.91643 -0.00111 0.00335 0.00000 0.00340 2.91983 R4 2.08298 -0.00121 -0.00326 0.00000 -0.00326 2.07972 R5 2.58301 0.00109 -0.00043 0.00000 -0.00019 2.58282 R6 2.81488 -0.00177 0.00544 0.00000 0.00527 2.82015 R7 2.88408 -0.00037 0.00282 0.00000 0.00281 2.88689 R8 2.31006 0.00129 0.00087 0.00000 0.00087 2.31093 R9 2.73300 0.00647 0.00399 0.00000 0.00385 2.73685 R10 2.08405 -0.00024 -0.00159 0.00000 -0.00159 2.08246 R11 2.07648 -0.00278 -0.00310 0.00000 -0.00310 2.07338 R12 2.57619 -0.00853 -0.00538 0.00000 -0.00560 2.57059 R13 2.73872 0.00696 0.00735 0.00000 0.00735 2.74607 R14 2.31994 -0.00189 0.00016 0.00000 0.00016 2.32010 R15 2.07986 -0.00200 -0.00640 0.00000 -0.00640 2.07347 R16 2.08574 -0.00597 -0.00426 0.00000 -0.00426 2.08148 R17 2.05576 0.00262 0.00148 0.00000 0.00148 2.05724 R18 2.85186 0.00042 0.00226 0.00000 0.00228 2.85414 R19 2.89431 -0.00161 -0.00495 0.00000 -0.00495 2.88936 R20 2.08625 -0.00084 -0.00090 0.00000 -0.00090 2.08535 R21 2.59703 -0.00341 -0.00033 0.00000 -0.00008 2.59695 R22 2.59446 0.01035 0.00234 0.00000 0.00215 2.59661 R23 2.81479 0.00370 0.00469 0.00000 0.00490 2.81969 R24 2.71502 0.00318 -0.00038 0.00000 -0.00015 2.71488 R25 2.08016 -0.00041 -0.00080 0.00000 -0.00080 2.07936 R26 2.07207 -0.00150 -0.00181 0.00000 -0.00181 2.07026 R27 2.70974 -0.00592 -0.00631 0.00000 -0.00625 2.70348 R28 2.66061 -0.00265 -0.00157 0.00000 -0.00157 2.65904 R29 2.60309 0.00803 -0.00155 0.00000 -0.00174 2.60135 R30 2.64578 -0.00276 -0.00036 0.00000 -0.00038 2.64540 R31 1.92016 -0.00358 -0.00546 0.00000 -0.00546 1.91469 R32 2.62858 -0.00012 0.00051 0.00000 0.00051 2.62909 R33 2.05628 -0.00077 -0.00111 0.00000 -0.00111 2.05517 R34 2.66730 -0.00256 -0.00094 0.00000 -0.00091 2.66639 R35 2.05629 -0.00110 -0.00154 0.00000 -0.00154 2.05476 R36 2.62525 0.00001 0.00116 0.00000 0.00119 2.62644 R37 2.05564 -0.00083 -0.00133 0.00000 -0.00133 2.05431 R38 2.05705 -0.00098 -0.00150 0.00000 -0.00150 2.05554 R39 2.65380 -0.00310 -0.00179 0.00000 -0.00182 2.65197 R40 2.65642 0.00104 0.00252 0.00000 0.00250 2.65892 R41 2.65045 0.00000 0.00089 0.00000 0.00087 2.65132 R42 2.05597 -0.00141 -0.00220 0.00000 -0.00220 2.05377 R43 2.61632 -0.00166 -0.00111 0.00000 -0.00109 2.61523 R44 2.05179 -0.00078 -0.00123 0.00000 -0.00123 2.05056 R45 2.62856 0.00076 0.00117 0.00000 0.00114 2.62970 R46 2.60384 -0.00002 -0.00244 0.00000 -0.00246 2.60138 R47 2.61195 -0.00090 -0.00144 0.00000 -0.00142 2.61053 R48 2.60457 -0.00011 -0.00184 0.00000 -0.00186 2.60271 R49 2.05243 -0.00052 -0.00090 0.00000 -0.00090 2.05153 R50 2.70537 -0.00022 0.00048 0.00000 0.00053 2.70590 R51 2.70572 -0.00031 0.00077 0.00000 0.00082 2.70654 R52 2.06442 -0.00102 0.00009 0.00000 0.00009 2.06451 R53 2.08360 -0.00128 -0.00285 0.00000 -0.00285 2.08075 A1 2.05439 -0.00117 -0.00327 0.00000 -0.00204 2.05235 A2 1.94499 -0.00084 -0.00283 0.00000 -0.00312 1.94187 A3 1.87004 0.00022 -0.00147 0.00000 -0.00198 1.86806 A4 1.90189 0.00232 0.00028 0.00000 -0.00062 1.90127 A5 1.81719 -0.00005 0.00384 0.00000 0.00401 1.82119 A6 1.86139 -0.00048 0.00472 0.00000 0.00503 1.86642 A7 2.11634 0.00138 0.01721 0.00000 0.02212 2.13846 A8 1.99141 0.00214 -0.00965 0.00000 -0.00827 1.98314 A9 2.09744 -0.00364 0.03282 0.00000 0.03489 2.13233 A10 2.04369 -0.00136 0.00448 0.00000 0.00627 2.04996 A11 2.18639 -0.00306 0.00491 0.00000 0.00415 2.19054 A12 2.04875 0.00447 -0.00746 0.00000 -0.00818 2.04058 A13 2.04831 -0.00180 0.00174 0.00000 0.00251 2.05082 A14 1.87299 -0.00065 -0.00294 0.00000 -0.00287 1.87012 A15 1.85395 -0.00043 -0.01034 0.00000 -0.01086 1.84309 A16 1.91782 0.00160 0.00993 0.00000 0.00967 1.92750 A17 1.90528 0.00136 0.00070 0.00000 0.00054 1.90582 A18 1.85550 -0.00002 -0.00005 0.00000 0.00005 1.85555 A19 2.14293 0.00135 -0.00089 0.00000 0.00000 2.14293 A20 2.00519 0.01166 0.02362 0.00000 0.02388 2.02906 A21 2.13235 -0.01299 -0.03001 0.00000 -0.02996 2.10239 A22 2.06743 0.00145 0.00055 0.00000 0.00128 2.06871 A23 2.03920 0.00708 0.01152 0.00000 0.01117 2.05037 A24 2.17543 -0.00846 -0.01165 0.00000 -0.01197 2.16346 A25 1.93493 0.00136 -0.01686 0.00000 -0.01691 1.91803 A26 1.93194 -0.00488 0.01150 0.00000 0.01152 1.94346 A27 1.85835 0.00931 0.01943 0.00000 0.01944 1.87779 A28 1.87702 0.00191 0.01072 0.00000 0.01069 1.88771 A29 1.93897 -0.00587 -0.00851 0.00000 -0.00857 1.93040 A30 1.92341 -0.00204 -0.01666 0.00000 -0.01659 1.90682 A31 1.88062 -0.00064 -0.00389 0.00000 -0.00381 1.87682 A32 2.01527 -0.00223 0.01610 0.00000 0.01646 2.03173 A33 1.88579 0.00019 -0.02114 0.00000 -0.02116 1.86463 A34 1.89222 0.00262 0.02750 0.00000 0.02787 1.92010 A35 1.90464 0.00027 -0.00869 0.00000 -0.00874 1.89590 A36 1.88334 -0.00014 -0.01269 0.00000 -0.01285 1.87049 A37 2.22071 0.00030 -0.00641 0.00000 -0.00616 2.21455 A38 2.13997 -0.00006 0.00855 0.00000 0.00880 2.14878 A39 1.92250 -0.00023 -0.00282 0.00000 -0.00307 1.91943 A40 2.11398 0.00031 0.00446 0.00000 0.00466 2.11865 A41 1.86636 0.00097 -0.00012 0.00000 -0.00018 1.86618 A42 2.30204 -0.00125 -0.00453 0.00000 -0.00466 2.29738 A43 1.88488 -0.00048 0.00233 0.00000 0.00268 1.88756 A44 1.91836 0.00037 -0.00338 0.00000 -0.00340 1.91497 A45 1.87175 -0.00002 0.00349 0.00000 0.00329 1.87504 A46 1.95738 -0.00036 -0.00036 0.00000 -0.00069 1.95669 A47 1.96459 0.00064 -0.00197 0.00000 -0.00183 1.96276 A48 1.86506 -0.00011 -0.00007 0.00000 -0.00002 1.86504 A49 1.85416 0.00242 0.00240 0.00000 0.00250 1.85666 A50 2.35506 -0.00285 -0.00394 0.00000 -0.00396 2.35111 A51 2.07385 0.00043 0.00160 0.00000 0.00152 2.07537 A52 1.87709 0.00073 -0.00064 0.00000 -0.00090 1.87620 A53 2.12861 0.00084 0.00049 0.00000 0.00059 2.12921 A54 2.27691 -0.00157 0.00042 0.00000 0.00062 2.27753 A55 1.90196 -0.00386 0.00188 0.00000 0.00238 1.90434 A56 2.11838 0.00209 0.01809 0.00000 0.01949 2.13787 A57 2.13862 0.00228 0.01966 0.00000 0.02100 2.15962 A58 2.05295 0.00005 -0.00052 0.00000 -0.00057 2.05239 A59 2.11792 -0.00028 0.00048 0.00000 0.00051 2.11843 A60 2.11231 0.00023 0.00003 0.00000 0.00006 2.11237 A61 2.11759 -0.00076 -0.00005 0.00000 -0.00005 2.11754 A62 2.07991 0.00068 -0.00018 0.00000 -0.00018 2.07973 A63 2.08566 0.00008 0.00024 0.00000 0.00024 2.08590 A64 2.11522 -0.00064 -0.00102 0.00000 -0.00099 2.11423 A65 2.08141 0.00020 0.00055 0.00000 0.00054 2.08195 A66 2.08654 0.00045 0.00047 0.00000 0.00046 2.08700 A67 2.07791 0.00009 -0.00045 0.00000 -0.00044 2.07747 A68 2.10276 -0.00009 0.00015 0.00000 0.00015 2.10291 A69 2.10251 0.00001 0.00029 0.00000 0.00029 2.10280 A70 2.09144 0.00135 0.00932 0.00000 0.00933 2.10078 A71 2.08934 -0.00169 -0.00784 0.00000 -0.00783 2.08151 A72 2.10024 0.00033 -0.00117 0.00000 -0.00118 2.09906 A73 2.12575 0.00005 0.00020 0.00000 0.00018 2.12594 A74 2.07112 0.00061 0.00399 0.00000 0.00399 2.07512 A75 2.08606 -0.00065 -0.00428 0.00000 -0.00427 2.08179 A76 2.03829 0.00034 0.00066 0.00000 0.00070 2.03899 A77 2.12785 -0.00041 -0.00102 0.00000 -0.00104 2.12681 A78 2.11700 0.00008 0.00038 0.00000 0.00037 2.11737 A79 2.12315 -0.00007 0.00005 0.00000 0.00003 2.12319 A80 2.24980 0.00027 -0.00183 0.00000 -0.00198 2.24782 A81 1.90953 -0.00020 0.00185 0.00000 0.00203 1.91156 A82 2.13265 -0.00044 -0.00107 0.00000 -0.00109 2.13156 A83 1.90925 -0.00017 0.00164 0.00000 0.00182 1.91107 A84 2.24090 0.00060 -0.00059 0.00000 -0.00074 2.24016 A85 2.04563 -0.00020 0.00143 0.00000 0.00147 2.04710 A86 2.12560 -0.00022 -0.00127 0.00000 -0.00129 2.12432 A87 2.11159 0.00043 -0.00006 0.00000 -0.00008 2.11152 A88 1.81363 0.00029 0.00993 0.00000 0.01042 1.82404 A89 1.87301 0.00015 0.00457 0.00000 0.00503 1.87804 A90 1.91223 0.00012 -0.00114 0.00000 -0.00126 1.91096 A91 1.90642 0.00003 0.00185 0.00000 0.00175 1.90817 A92 1.91162 0.00017 -0.00136 0.00000 -0.00148 1.91014 A93 1.90729 -0.00002 0.00142 0.00000 0.00132 1.90861 A94 1.95159 -0.00042 -0.00497 0.00000 -0.00496 1.94663 A95 1.81393 0.00029 0.00988 0.00000 0.01036 1.82429 D1 0.18680 0.00016 -0.17401 0.00000 -0.17355 0.01325 D2 2.91468 -0.00100 -0.01364 0.00000 -0.01257 2.90211 D3 2.40200 0.00167 -0.17912 0.00000 -0.17918 2.22282 D4 -1.15332 0.00050 -0.01876 0.00000 -0.01819 -1.17151 D5 -1.85113 0.00077 -0.17585 0.00000 -0.17598 -2.02711 D6 0.87674 -0.00039 -0.01548 0.00000 -0.01499 0.86175 D7 -0.00190 0.00074 0.05503 0.00000 0.05551 0.05362 D8 -3.09489 -0.00040 0.04407 0.00000 0.04409 -3.05079 D9 -2.23775 0.00073 0.06150 0.00000 0.06220 -2.17555 D10 0.95244 -0.00040 0.05054 0.00000 0.05078 1.00323 D11 2.06436 0.00032 0.05411 0.00000 0.05477 2.11914 D12 -1.02863 -0.00082 0.04314 0.00000 0.04336 -0.98527 D13 0.89228 -0.00090 -0.01313 0.00000 -0.01385 0.87843 D14 -1.24813 -0.00038 -0.01207 0.00000 -0.01261 -1.26074 D15 3.01373 -0.00042 -0.01214 0.00000 -0.01263 3.00110 D16 -3.09501 -0.00122 -0.01953 0.00000 -0.01959 -3.11461 D17 1.04776 -0.00070 -0.01848 0.00000 -0.01835 1.02941 D18 -0.97356 -0.00074 -0.01855 0.00000 -0.01837 -0.99193 D19 -1.14306 -0.00044 -0.01262 0.00000 -0.01277 -1.15583 D20 2.99972 0.00008 -0.01157 0.00000 -0.01153 2.98818 D21 0.97839 0.00004 -0.01164 0.00000 -0.01155 0.96684 D22 -0.41683 -0.00071 0.18427 0.00000 0.18383 -0.23300 D23 2.82784 -0.00156 0.15378 0.00000 0.15293 2.98077 D24 -3.12001 -0.00090 0.01780 0.00000 0.01950 -3.10052 D25 0.12465 -0.00176 -0.01269 0.00000 -0.01140 0.11325 D26 0.68969 -0.00053 0.05125 0.00000 0.05093 0.74061 D27 2.80719 0.00091 0.09582 0.00000 0.09575 2.90295 D28 -1.36607 -0.00061 0.07404 0.00000 0.07407 -1.29200 D29 -2.86073 -0.00040 0.20833 0.00000 0.20801 -2.65272 D30 -0.74322 0.00103 0.25290 0.00000 0.25284 -0.49038 D31 1.36670 -0.00048 0.23112 0.00000 0.23116 1.59786 D32 0.47723 -0.00034 -0.08343 0.00000 -0.08364 0.39359 D33 -1.69088 -0.00063 -0.09560 0.00000 -0.09607 -1.78695 D34 2.61314 -0.00011 -0.08955 0.00000 -0.08987 2.52328 D35 -2.75911 0.00002 -0.05507 0.00000 -0.05477 -2.81388 D36 1.35597 -0.00027 -0.06724 0.00000 -0.06720 1.28876 D37 -0.62320 0.00025 -0.06119 0.00000 -0.06100 -0.68420 D38 -0.31172 0.00033 -0.03267 0.00000 -0.03303 -0.34474 D39 2.90743 0.00065 0.03189 0.00000 0.03116 2.93858 D40 1.83366 -0.00057 -0.02676 0.00000 -0.02669 1.80697 D41 -1.23039 -0.00025 0.03780 0.00000 0.03749 -1.19289 D42 -2.42103 0.00108 -0.02070 0.00000 -0.02079 -2.44181 D43 0.79811 0.00141 0.04386 0.00000 0.04340 0.84151 D44 0.08077 -0.00083 0.04161 0.00000 0.04171 0.12248 D45 -3.11354 0.00089 0.05395 0.00000 0.05465 -3.05889 D46 3.13924 -0.00005 -0.02183 0.00000 -0.02267 3.11657 D47 -0.05507 0.00168 -0.00949 0.00000 -0.00973 -0.06480 D48 -1.55661 0.00089 0.41256 0.00000 0.41243 -1.14418 D49 0.52493 0.00099 0.42229 0.00000 0.42219 0.94712 D50 2.61550 0.00144 0.42083 0.00000 0.42064 3.03614 D51 1.66201 0.00051 0.47347 0.00000 0.47361 2.13563 D52 -2.53964 0.00061 0.48320 0.00000 0.48338 -2.05626 D53 -0.44906 0.00106 0.48174 0.00000 0.48182 0.03276 D54 -0.08932 0.00070 -0.05882 0.00000 -0.05859 -0.14791 D55 3.05504 0.00029 -0.02676 0.00000 -0.02654 3.02850 D56 -2.28185 0.00218 -0.09490 0.00000 -0.09483 -2.37668 D57 0.86251 0.00177 -0.06283 0.00000 -0.06278 0.79974 D58 1.95423 0.00072 -0.09013 0.00000 -0.09016 1.86407 D59 -1.18459 0.00031 -0.05807 0.00000 -0.05811 -1.24270 D60 -1.03462 -0.00045 -0.16837 0.00000 -0.16820 -1.20281 D61 2.17737 -0.00034 -0.17376 0.00000 -0.17358 2.00379 D62 1.07662 -0.00080 -0.13935 0.00000 -0.13954 0.93708 D63 -1.99457 -0.00069 -0.14474 0.00000 -0.14493 -2.13950 D64 3.13732 0.00088 -0.14204 0.00000 -0.14203 2.99529 D65 0.06613 0.00099 -0.14743 0.00000 -0.14742 -0.08129 D66 -0.08257 0.00042 0.03014 0.00000 0.03033 -0.05223 D67 3.09721 -0.00003 0.03439 0.00000 0.03446 3.13167 D68 3.05654 0.00079 0.00171 0.00000 0.00179 3.05833 D69 -0.04687 0.00033 0.00596 0.00000 0.00591 -0.04096 D70 -3.07260 -0.00022 -0.03765 0.00000 -0.03749 -3.11009 D71 -0.43480 0.00125 0.05734 0.00000 0.05730 -0.37750 D72 0.07134 -0.00057 -0.01028 0.00000 -0.01020 0.06114 D73 2.70914 0.00090 0.08471 0.00000 0.08459 2.79373 D74 -0.31389 -0.00087 0.00923 0.00000 0.00907 -0.30481 D75 1.80247 -0.00097 0.00635 0.00000 0.00621 1.80867 D76 -2.37679 -0.00092 0.00459 0.00000 0.00436 -2.37243 D77 2.77863 -0.00022 0.00400 0.00000 0.00399 2.78262 D78 -1.38820 -0.00031 0.00112 0.00000 0.00113 -1.38708 D79 0.71572 -0.00027 -0.00064 0.00000 -0.00071 0.71501 D80 0.00603 -0.00015 0.00047 0.00000 0.00050 0.00654 D81 3.13044 0.00016 0.00642 0.00000 0.00649 3.13692 D82 -3.09164 -0.00073 0.00501 0.00000 0.00491 -3.08674 D83 0.03276 -0.00042 0.01096 0.00000 0.01089 0.04365 D84 0.03615 -0.00001 -0.00653 0.00000 -0.00652 0.02963 D85 -3.13815 0.00014 0.00449 0.00000 0.00452 -3.13364 D86 -3.09156 -0.00022 -0.01131 0.00000 -0.01131 -3.10287 D87 0.01732 -0.00007 -0.00029 0.00000 -0.00027 0.01705 D88 3.13941 -0.00023 -0.00306 0.00000 -0.00310 3.13631 D89 -0.00143 -0.00016 -0.00275 0.00000 -0.00278 -0.00421 D90 -0.02102 0.00012 0.00346 0.00000 0.00346 -0.01756 D91 3.12133 0.00019 0.00377 0.00000 0.00377 3.12510 D92 -0.06548 0.00043 0.01023 0.00000 0.01017 -0.05531 D93 -2.69626 -0.00097 -0.08564 0.00000 -0.08544 -2.78170 D94 3.11259 0.00019 -0.00205 0.00000 -0.00214 3.11045 D95 0.48181 -0.00120 -0.09793 0.00000 -0.09774 0.38406 D96 -0.00006 -0.00002 -0.00348 0.00000 -0.00350 -0.00356 D97 3.14122 -0.00002 -0.00189 0.00000 -0.00190 3.13933 D98 3.10054 0.00023 0.01031 0.00000 0.01031 3.11085 D99 -0.04136 0.00023 0.01191 0.00000 0.01191 -0.02945 D100 -0.01334 0.00008 0.00416 0.00000 0.00417 -0.00918 D101 3.13572 0.00002 0.00263 0.00000 0.00264 3.13836 D102 3.12856 0.00008 0.00257 0.00000 0.00257 3.13113 D103 -0.00556 0.00002 0.00104 0.00000 0.00104 -0.00452 D104 0.00951 -0.00003 -0.00106 0.00000 -0.00106 0.00846 D105 -3.12799 -0.00011 -0.00266 0.00000 -0.00266 -3.13065 D106 -3.13957 0.00002 0.00046 0.00000 0.00047 -3.13910 D107 0.00610 -0.00005 -0.00113 0.00000 -0.00113 0.00497 D108 0.00828 -0.00008 -0.00287 0.00000 -0.00288 0.00540 D109 -3.13407 -0.00015 -0.00318 0.00000 -0.00319 -3.13726 D110 -3.13741 -0.00001 -0.00127 0.00000 -0.00127 -3.13868 D111 0.00343 -0.00008 -0.00158 0.00000 -0.00159 0.00184 D112 -3.11248 0.00057 -0.00005 0.00000 -0.00003 -3.11251 D113 0.05328 0.00023 0.00396 0.00000 0.00397 0.05725 D114 -0.04173 0.00037 0.00515 0.00000 0.00515 -0.03658 D115 3.12403 0.00003 0.00916 0.00000 0.00915 3.13318 D116 3.10401 -0.00037 0.00539 0.00000 0.00541 3.10942 D117 -0.06616 -0.00032 0.01003 0.00000 0.01004 -0.05612 D118 0.03318 -0.00029 -0.00041 0.00000 -0.00041 0.03277 D119 -3.13700 -0.00025 0.00423 0.00000 0.00423 -3.13277 D120 0.02231 -0.00021 -0.00553 0.00000 -0.00554 0.01678 D121 -3.12906 -0.00018 -0.00063 0.00000 -0.00063 -3.12969 D122 3.13954 0.00015 -0.00943 0.00000 -0.00943 3.13010 D123 -0.01183 0.00018 -0.00453 0.00000 -0.00453 -0.01637 D124 0.00380 0.00000 0.00148 0.00000 0.00148 0.00528 D125 3.10060 0.00000 0.00414 0.00000 0.00413 3.10473 D126 -3.12808 -0.00003 -0.00339 0.00000 -0.00338 -3.13147 D127 -0.03128 -0.00002 -0.00073 0.00000 -0.00074 -0.03202 D128 -0.01107 0.00008 0.00319 0.00000 0.00319 -0.00788 D129 3.10297 0.00003 0.00272 0.00000 0.00270 3.10567 D130 -3.11571 0.00006 0.00107 0.00000 0.00109 -3.11462 D131 -0.00167 0.00001 0.00060 0.00000 0.00060 -0.00108 D132 2.92616 0.00042 0.03543 0.00000 0.03537 2.96152 D133 -0.25586 0.00043 0.03781 0.00000 0.03773 -0.21813 D134 -0.00768 0.00009 -0.00367 0.00000 -0.00367 -0.01135 D135 -3.12093 0.00006 -0.00825 0.00000 -0.00825 -3.12918 D136 -3.11610 0.00017 -0.00314 0.00000 -0.00312 -3.11922 D137 0.05383 0.00013 -0.00772 0.00000 -0.00770 0.04613 D138 0.25846 -0.00045 -0.03871 0.00000 -0.03863 0.21983 D139 -2.91289 -0.00053 -0.03922 0.00000 -0.03916 -2.95205 D140 -0.41723 0.00067 0.06289 0.00000 0.06288 -0.35435 D141 -2.49138 0.00031 0.06252 0.00000 0.06245 -2.42893 D142 1.64857 0.00074 0.06822 0.00000 0.06828 1.71685 D143 0.41631 -0.00066 -0.06254 0.00000 -0.06253 0.35378 D144 2.49085 -0.00034 -0.06203 0.00000 -0.06196 2.42889 D145 -1.64893 -0.00077 -0.06815 0.00000 -0.06821 -1.71714 Item Value Threshold Converged? Maximum Force 0.012989 0.000450 NO RMS Force 0.002120 0.000300 NO Maximum Displacement 1.047109 0.001800 NO RMS Displacement 0.181898 0.001200 NO Predicted change in Energy=-1.081121D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.201232 -0.160607 0.024992 2 7 0 0.241418 -0.024695 1.495604 3 6 0 1.311323 0.512499 2.154983 4 6 0 2.607275 0.691601 1.366171 5 7 0 2.506896 0.768421 -0.076580 6 6 0 1.426516 0.311102 -0.765093 7 8 0 1.353469 0.288646 -1.990457 8 6 0 3.702727 1.196926 -0.782296 9 1 0 3.935614 2.237719 -0.524552 10 1 0 4.571117 0.574448 -0.514589 11 1 0 3.507414 1.100908 -1.848962 12 1 0 3.283390 -0.126837 1.661822 13 1 0 3.058554 1.616683 1.746157 14 8 0 1.342968 0.797437 3.343793 15 6 0 -1.089063 -0.198491 2.148865 16 6 0 -1.775132 -1.366216 1.480375 17 6 0 -1.355601 -2.035900 0.356069 18 6 0 -0.139225 -1.608094 -0.394808 19 1 0 0.721659 -2.264248 -0.197053 20 1 0 -0.295541 -1.607180 -1.479135 21 6 0 -2.316174 -3.074263 0.104932 22 6 0 -3.307875 -2.962936 1.130023 23 7 0 -2.968059 -1.887775 1.919652 24 1 0 -3.303463 -1.756852 2.866733 25 6 0 -4.402546 -3.832643 1.200601 26 6 0 -4.503341 -4.821985 0.227650 27 6 0 -3.544568 -4.939829 -0.800825 28 6 0 -2.457951 -4.076245 -0.872755 29 1 0 -1.727296 -4.174199 -1.672592 30 1 0 -3.661307 -5.718893 -1.549964 31 1 0 -5.341934 -5.513363 0.259975 32 1 0 -5.149542 -3.740166 1.985592 33 6 0 -1.081774 -0.394058 3.665274 34 6 0 -0.568707 -1.573811 4.225963 35 6 0 -0.578507 -1.799625 5.610653 36 6 0 -1.138102 -0.810772 6.400751 37 6 0 -1.671900 0.349898 5.849031 38 6 0 -1.666429 0.586294 4.487984 39 1 0 -2.077808 1.503709 4.078474 40 8 0 -2.199350 1.134518 6.850585 41 6 0 -1.702734 0.552883 8.061128 42 8 0 -1.311281 -0.792902 7.766286 43 1 0 -2.494973 0.544655 8.813341 44 1 0 -0.824686 1.121284 8.405138 45 1 0 -0.172164 -2.706768 6.045903 46 1 0 -0.129095 -2.319592 3.568920 47 1 0 -1.669093 0.717045 1.941233 48 1 0 -0.618553 0.479036 -0.335569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.477426 0.000000 3 C 2.494441 1.366768 0.000000 4 C 2.883411 2.475300 1.527675 0.000000 5 N 2.487870 2.869354 2.544556 1.448277 0.000000 6 C 1.532340 2.574484 2.929278 2.466020 1.360299 7 O 2.364638 3.672528 4.151693 3.605738 2.285498 8 C 3.841234 4.319936 3.849007 2.463996 1.453156 9 H 4.472088 4.779815 4.128340 2.780251 2.097796 10 H 4.464005 4.811043 4.213870 2.721701 2.119076 11 H 4.004243 4.808309 4.604412 3.363757 2.062261 12 H 3.489993 3.048222 2.130963 1.101990 2.103918 13 H 3.779611 3.270039 2.106935 1.097187 2.084765 14 O 3.638111 2.303284 1.222891 2.349609 3.613105 15 C 2.485384 1.492359 2.503478 3.881725 4.338024 16 C 2.734528 2.422062 3.675714 4.842844 5.031555 17 C 2.459688 2.809619 4.104012 4.915684 4.792732 18 C 1.545109 2.495136 3.619729 3.991604 3.570862 19 H 2.178407 2.848038 3.686476 3.838784 3.521175 20 H 2.145170 3.411987 4.503538 4.669742 3.932466 21 C 3.851378 4.216054 5.497846 6.325567 6.169374 22 C 4.624714 4.622163 5.870791 6.957040 7.013593 23 N 4.076425 3.735187 4.912210 6.167970 6.404330 24 H 4.786060 4.176906 5.191608 6.571410 6.985726 25 C 6.005054 6.012811 7.241506 8.344686 8.398892 26 C 6.625897 6.865452 8.122909 9.069548 8.971545 27 C 6.128127 6.615574 7.876824 8.617078 8.350381 28 C 4.817616 5.413943 6.665673 7.307644 6.982435 29 H 4.765494 5.579578 6.771165 7.190173 6.701129 30 H 6.949405 7.545239 8.791127 9.428329 9.072091 31 H 7.709339 7.926290 9.174306 10.144711 10.058738 32 H 6.729634 6.565612 7.736707 8.955023 9.121456 33 C 3.866814 2.568021 2.971488 4.480358 5.313321 34 C 4.498678 3.242055 3.489436 4.837082 5.784225 35 C 5.873158 4.555907 4.567170 5.862682 6.961264 36 C 6.547276 5.155720 5.077133 6.452284 7.598400 37 C 6.139109 4.770055 4.751005 6.206781 7.262945 38 C 4.895337 3.601045 3.783564 5.293520 6.187493 39 H 4.939098 3.792894 4.021011 5.474131 6.230942 40 O 7.350433 5.998078 5.895797 7.306067 8.382625 41 C 8.289368 6.871639 6.630891 7.963533 9.164591 42 O 7.912972 6.505572 6.329996 7.649856 8.861532 43 H 9.219652 7.833343 7.669593 9.028558 10.202915 44 H 8.539473 7.084596 6.633068 7.842833 9.119402 45 H 6.547803 5.298093 5.263428 6.416703 7.532536 46 H 4.162902 3.114879 3.477752 4.626781 5.456550 47 H 2.817866 2.097334 2.995064 4.314934 4.638221 48 H 1.100543 2.084823 3.150934 3.653363 3.149484 6 7 8 9 10 6 C 0.000000 7 O 1.227745 0.000000 8 C 2.442564 2.793499 0.000000 9 H 3.172583 3.551793 1.097232 0.000000 10 H 3.165536 3.551496 1.101474 1.780571 0.000000 11 H 2.475621 2.306353 1.088644 1.797153 1.785827 12 H 3.087019 4.151670 2.811033 3.285841 2.624272 13 H 3.267180 4.316628 2.642769 2.512178 2.912915 14 O 4.138411 5.358470 4.769976 4.874456 5.035651 15 C 3.883166 4.830865 5.787931 6.191095 6.303099 16 C 4.255123 4.957155 6.457268 7.044195 6.929713 17 C 3.808621 4.271857 6.110133 6.858299 6.534366 18 C 2.504390 2.893416 4.772723 5.604590 5.192799 19 H 2.729821 3.183199 4.605324 5.541162 4.793470 20 H 2.674909 2.564146 4.933026 5.796304 5.419797 21 C 5.121071 5.400565 7.433532 8.227895 7.818674 22 C 6.060136 6.483696 8.373169 9.069320 8.791834 23 N 5.599571 6.221042 7.830407 8.405624 8.296218 24 H 6.311837 7.033020 8.433677 8.936534 8.881289 25 C 7.417044 7.765281 9.742890 10.457072 10.143518 26 C 7.905524 8.083364 10.226770 11.028199 10.583864 27 C 7.230852 7.262433 9.496493 10.370469 9.815982 28 C 5.860844 5.901565 8.109776 8.992500 8.435936 29 H 5.557698 5.432232 7.689393 8.631294 7.972491 30 H 7.928606 7.837891 10.131479 11.048635 10.413978 31 H 8.988163 9.140907 11.310181 12.114770 11.658901 32 H 8.198999 8.621453 10.507081 11.161361 10.925109 33 C 5.139739 6.195464 6.723359 7.046635 7.096789 34 C 5.696003 6.768115 7.141763 7.575226 7.314754 35 C 7.008953 8.116051 8.257002 8.620799 8.347062 36 C 7.693191 8.822075 8.891605 9.110198 9.073915 37 C 7.303993 8.403224 8.577795 8.696587 8.917473 38 C 6.102202 7.153921 7.548282 7.696467 7.995802 39 H 6.096125 7.076861 7.558822 7.608407 8.134369 40 O 8.474873 9.565670 9.648797 9.656473 10.019914 41 C 9.367648 10.509260 10.384601 10.408820 10.625656 42 O 9.027668 10.171759 10.108311 10.269010 10.249153 43 H 10.352730 11.471621 11.441730 11.463645 11.702170 44 H 9.477206 10.653921 10.242662 10.180680 10.439120 45 H 7.619251 8.711093 8.768005 9.191989 8.735281 46 H 5.303220 6.317244 6.780990 7.351697 6.866039 47 H 4.131801 4.977709 6.041883 6.309142 6.707578 48 H 2.096425 2.581429 4.403225 4.885602 5.193633 11 12 13 14 15 11 H 0.000000 12 H 3.726010 0.000000 13 H 3.659561 1.759979 0.000000 14 O 5.633971 2.729202 2.483312 0.000000 15 C 6.228857 4.400078 4.545301 2.886954 0.000000 16 C 6.713901 5.211298 5.686197 4.228034 1.510348 17 C 6.192789 5.183604 5.895631 4.923065 2.580936 18 C 4.769825 4.258890 5.020828 4.686216 3.059321 19 H 4.670493 3.819216 4.929379 4.722027 3.612395 20 H 4.683265 4.986559 5.660897 5.632719 3.971959 21 C 7.427242 6.516621 7.320266 6.234549 3.735442 22 C 8.475691 7.195210 7.866635 6.377423 3.688268 23 N 8.066375 6.499845 6.973620 5.274798 2.537093 24 H 8.763139 6.891690 7.287776 5.323655 2.801319 25 C 9.808528 8.545135 9.255312 7.683869 5.008536 26 C 10.176697 9.205131 10.047117 8.687208 6.060120 27 C 9.344492 8.709221 9.647599 8.601284 6.100037 28 C 7.958735 7.415181 8.348650 7.481914 5.103040 29 H 7.433710 7.253029 8.253879 7.701156 5.551318 30 H 9.898971 9.477102 10.480058 9.563168 7.125490 31 H 11.247540 10.265284 11.118205 9.696600 7.064183 32 H 10.634034 9.180159 9.804387 8.036619 5.390511 33 C 7.328190 4.810392 4.986823 2.720732 1.528985 34 C 7.789326 4.848422 5.430074 3.171047 2.544919 35 C 8.986307 5.771112 6.311395 3.946575 3.848152 36 C 9.658835 6.517269 6.720840 4.252885 4.296024 37 C 9.308512 6.504989 6.388702 3.945369 3.785717 38 C 8.196973 5.744254 5.559207 3.226488 2.533914 39 H 8.154229 6.102567 5.642223 3.569353 2.756536 40 O 10.404346 7.653412 7.343924 4.995921 5.011569 41 C 11.209632 8.140918 7.979999 5.620440 5.991327 42 O 10.920592 7.669362 7.819431 5.397468 5.653152 43 H 12.248378 9.218709 9.051850 6.686527 6.851576 44 H 11.131670 7.994147 7.724441 5.515506 6.399426 45 H 9.506134 6.149558 6.900549 4.677229 4.724305 46 H 7.367324 4.482214 5.383106 3.454493 2.727116 47 H 6.427219 5.031629 4.816435 3.323574 1.103517 48 H 4.438545 4.425134 4.375950 4.181704 2.617792 16 17 18 19 20 16 C 0.000000 17 C 1.374244 0.000000 18 C 2.500201 1.492114 0.000000 19 H 3.139139 2.161734 1.100348 0.000000 20 H 3.317521 2.162290 1.095537 1.763567 0.000000 21 C 2.258760 1.436652 2.671797 3.158441 2.957120 22 C 2.240885 2.295600 3.768428 4.299586 4.209506 23 N 1.374068 2.250945 3.665684 4.270385 4.332763 24 H 2.100091 3.189901 4.546666 5.083881 5.287396 25 C 3.614532 3.636674 5.066543 5.538120 5.385273 26 C 4.577639 4.205595 5.455460 5.832924 5.563602 27 C 4.594071 3.816121 4.781387 5.071879 4.703491 28 C 3.653453 2.624537 3.420043 3.721535 3.337664 29 H 4.222352 2.970849 3.277132 3.438387 2.945664 30 H 5.629068 4.744858 5.535170 5.742414 5.314093 31 H 5.604488 5.290826 6.538199 6.894402 6.614292 32 H 4.156625 4.466974 5.942668 6.435314 6.333663 33 C 2.489903 3.704249 4.341260 4.654841 5.343665 34 C 3.006129 3.976030 4.640814 4.658843 5.711731 35 C 4.321916 5.316988 6.024551 5.969570 7.098042 36 C 4.992437 6.171420 6.914701 7.007305 7.964720 37 C 4.694769 5.997058 6.720740 7.008425 7.708860 38 C 3.587454 4.903595 5.566808 5.981483 6.503627 39 H 3.883066 5.187168 5.783742 6.349382 6.613707 40 O 5.939090 7.276140 8.016343 8.351833 8.973607 41 C 6.855253 8.135738 8.866635 9.056018 9.882442 42 O 6.329023 7.513876 8.285029 8.349400 9.336626 43 H 7.611964 8.915318 9.745454 9.971152 10.742576 44 H 7.419120 8.662401 9.238961 9.372871 10.267587 45 H 5.021019 5.850197 6.533829 6.322124 7.605952 46 H 2.824958 3.450683 4.027092 3.861269 5.100793 47 H 2.136260 3.192135 3.633711 4.379049 4.357474 48 H 2.835539 2.710444 2.142283 3.056299 2.400911 21 22 23 24 25 21 C 0.000000 22 C 1.430621 0.000000 23 N 2.264049 1.376576 0.000000 24 H 3.215254 2.114431 1.013212 0.000000 25 C 2.475597 1.399884 2.521369 2.879737 0.000000 26 C 2.802372 2.387358 3.718810 4.218946 1.391255 27 C 2.410328 2.773500 4.128970 4.862145 2.442887 28 C 1.407103 2.443961 3.584292 4.480875 2.852998 29 H 2.171688 3.438029 4.435250 5.378972 3.940668 30 H 3.397371 3.860381 5.215007 5.944159 3.416575 31 H 3.889533 3.376249 4.640550 5.006189 2.142906 32 H 3.465297 2.174355 2.862617 2.849202 1.087550 33 C 4.624205 4.240537 2.972617 2.725945 5.378290 34 C 4.721006 4.360912 3.342833 3.059396 5.380842 35 C 5.912458 5.373899 4.397866 3.867340 6.181019 36 C 6.793275 6.092643 4.958722 4.251251 6.843235 37 C 6.718232 5.993356 4.703959 3.999312 6.823341 38 C 5.747434 5.154346 3.796259 3.286133 6.149815 39 H 6.066604 5.491570 4.117672 3.688062 6.493320 40 O 7.951813 7.123397 5.834318 5.044816 7.838946 41 C 8.765475 7.935847 6.728713 5.905840 8.578383 42 O 8.056722 7.261916 6.174690 5.376208 7.867920 43 H 9.432122 8.485127 7.325536 6.427499 8.986289 44 H 9.419160 8.704848 7.463914 6.715797 9.447107 45 H 6.326687 5.836453 5.051111 4.562291 6.529983 46 H 4.165580 4.057925 3.311535 3.299448 5.114748 47 H 4.262010 4.109249 2.910818 3.106104 5.359101 48 H 3.962562 4.607341 4.025915 4.739480 5.938771 26 27 28 29 30 26 C 0.000000 27 C 1.410990 0.000000 28 C 2.439392 1.389851 0.000000 29 H 3.425926 2.156071 1.087746 0.000000 30 H 2.161799 1.087096 2.145919 2.478208 0.000000 31 H 1.087331 2.164432 3.415515 4.312051 2.478433 32 H 2.162930 3.432091 3.940527 5.028167 4.316290 33 C 6.567413 6.831941 6.003837 6.572592 7.887113 34 C 6.482167 6.741990 5.985678 6.549603 7.752884 35 C 7.315443 7.730812 7.123896 7.746224 8.725752 36 C 8.094556 8.643083 8.081411 8.765766 9.678330 37 C 8.146493 8.701073 8.086471 8.777547 9.774103 38 C 7.446341 7.876353 7.148657 7.785801 8.954984 39 H 7.792718 8.214507 7.469609 8.089268 9.292618 40 O 9.200629 9.861611 9.320349 10.052356 10.939643 41 C 9.904341 10.587560 10.090264 10.820869 11.642348 42 O 9.124352 9.776501 9.312799 10.034872 10.797246 43 H 10.322231 11.118156 10.731940 11.524396 12.165133 44 H 10.757614 11.352735 10.759236 11.420047 12.407195 45 H 7.555482 7.952192 7.414049 8.009180 8.885056 46 H 6.046493 6.133984 5.313932 5.785089 7.087647 47 H 6.453695 6.560221 5.613952 6.081725 7.588061 48 H 6.596182 6.175931 4.941917 4.966844 7.010523 31 32 33 34 35 31 H 0.000000 32 H 2.481732 0.000000 33 C 7.480127 5.528518 0.000000 34 C 7.350703 5.540434 1.403362 0.000000 35 C 8.069191 6.148262 2.452223 1.403017 0.000000 36 C 8.803164 6.645798 2.767609 2.374056 1.383919 37 C 8.892948 6.614286 2.381284 2.748097 2.423383 38 C 8.281981 6.091987 1.407042 2.437150 2.852468 39 H 8.629875 6.427591 2.182737 3.430782 3.937956 40 O 9.874528 7.492285 3.705635 4.108854 3.574040 41 C 10.530959 8.198957 4.539364 4.529606 3.578129 42 O 9.740309 7.538902 4.126749 3.700692 2.489418 43 H 10.861162 8.486730 5.420416 5.407628 4.407460 44 H 11.435373 9.140495 4.982838 4.979414 4.049871 45 H 8.251089 6.506023 3.441426 2.180142 1.085110 46 H 6.951473 5.452508 2.150479 1.086809 2.154301 47 H 7.425252 5.655283 2.133497 3.417434 4.581228 48 H 7.653355 6.612059 4.121117 5.002423 6.368003 36 37 38 39 40 36 C 0.000000 37 C 1.391578 0.000000 38 C 2.426849 1.381434 0.000000 39 H 3.410695 2.151955 1.085625 0.000000 40 O 2.261140 1.377296 2.483231 2.799227 0.000000 41 C 2.221534 2.221604 3.573484 4.111725 1.431901 42 O 1.376589 2.260953 3.574294 4.411569 2.311304 43 H 3.082024 3.082615 4.404194 4.848997 2.070686 44 H 2.801542 2.801159 4.042133 4.520684 2.075214 45 H 2.157256 3.410450 3.937536 5.022984 4.417292 46 H 3.363614 3.834753 3.413539 4.321430 5.194821 47 H 4.743782 3.925008 2.550107 2.313804 4.955521 48 H 6.878338 6.274989 4.937227 4.760583 7.387109 41 42 43 44 45 41 C 0.000000 42 O 1.432237 0.000000 43 H 1.092491 2.070389 0.000000 44 H 1.101086 2.075816 1.813557 0.000000 45 H 4.126632 2.814282 4.860648 4.543759 0.000000 46 H 5.559441 4.620198 6.426916 5.975992 2.507430 47 H 6.122188 6.028201 6.923703 6.531347 5.550820 48 H 8.466724 8.230295 9.339583 8.766694 7.146453 46 47 48 46 H 0.000000 47 H 3.773873 0.000000 48 H 4.828759 2.518751 0.000000 Stoichiometry C22H19N3O4 Framework group C1[X(C22H19N3O4)] Deg. of freedom 138 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.114859 1.290640 -0.542792 2 7 0 0.670503 1.389553 -0.248106 3 6 0 0.083508 2.551176 0.169173 4 6 0 1.004471 3.680887 0.626745 5 7 0 2.369422 3.668611 0.142736 6 6 0 2.966727 2.549423 -0.348241 7 8 0 4.145745 2.493340 -0.686066 8 6 0 3.144071 4.876308 0.373061 9 1 0 2.717237 5.708723 -0.200364 10 1 0 3.142440 5.156772 1.438229 11 1 0 4.166240 4.676989 0.055906 12 1 0 0.986956 3.688304 1.728571 13 1 0 0.515766 4.608851 0.304458 14 8 0 -1.119938 2.740569 0.275526 15 6 0 -0.125594 0.237973 -0.765048 16 6 0 0.656504 -1.021617 -0.477118 17 6 0 1.943772 -1.102960 -0.002912 18 6 0 2.765335 0.120815 0.229059 19 1 0 2.837122 0.375115 1.297209 20 1 0 3.790654 0.012983 -0.141472 21 6 0 2.254541 -2.499670 0.125904 22 6 0 1.091373 -3.213071 -0.303954 23 7 0 0.159032 -2.282347 -0.703270 24 1 0 -0.834203 -2.472240 -0.766715 25 6 0 1.036376 -4.611873 -0.302179 26 6 0 2.164406 -5.300585 0.132351 27 6 0 3.327236 -4.616841 0.546131 28 6 0 3.383582 -3.228135 0.543688 29 1 0 4.286947 -2.712002 0.861067 30 1 0 4.193441 -5.188430 0.869788 31 1 0 2.148435 -6.387699 0.147059 32 1 0 0.146040 -5.143975 -0.629186 33 6 0 -1.551529 0.102314 -0.230165 34 6 0 -1.776150 -0.247440 1.110224 35 6 0 -3.071054 -0.413812 1.624035 36 6 0 -4.121175 -0.236617 0.740248 37 6 0 -3.904446 0.084912 -0.596216 38 6 0 -2.635225 0.254286 -1.114627 39 1 0 -2.488048 0.516305 -2.157827 40 8 0 -5.112618 0.156113 -1.253632 41 6 0 -6.090446 0.161815 -0.207611 42 8 0 -5.471800 -0.376542 0.966592 43 1 0 -6.935308 -0.468390 -0.494989 44 1 0 -6.407516 1.197718 -0.010728 45 1 0 -3.245983 -0.673599 2.662964 46 1 0 -0.922359 -0.366677 1.772022 47 1 0 -0.198631 0.365250 -1.858765 48 1 0 2.210104 1.059881 -1.614647 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1830165 0.1394081 0.0842167 Standard basis: 6-31G(d) (6D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 888 primitive gaussians, 473 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2713.6230072541 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 473 RedAO= T EigKep= 3.46D-04 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/179473/Gau-10091.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999573 0.005286 0.000203 0.028748 Ang= 3.35 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998504 -0.006444 0.000211 -0.054303 Ang= -6.27 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1314.93341394 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0093 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 0.001151129 -0.000807303 -0.001147171 2 7 0.000322294 -0.001423614 -0.001336846 3 6 0.001569177 -0.000235798 0.000980853 4 6 0.000606499 0.000530888 0.001302603 5 7 -0.000974346 -0.003525042 0.001359015 6 6 -0.001894188 0.003858999 -0.000337917 7 8 0.001998413 -0.000676396 0.000811098 8 6 0.001455614 -0.000410088 -0.001472390 9 1 0.000225606 0.000037925 -0.001360363 10 1 -0.002805130 0.000171753 0.000411359 11 1 0.000691626 0.001677382 -0.001091777 12 1 -0.000113791 -0.000049486 0.000440944 13 1 -0.000885462 -0.001117111 -0.000300125 14 8 -0.001738384 0.001611971 0.000100607 15 6 -0.002478407 0.000264017 0.002424044 16 6 0.009748870 0.001754387 -0.007948067 17 6 -0.000899201 0.002396105 0.004077796 18 6 0.001100918 0.000842927 -0.001293053 19 1 -0.000040763 0.000147461 -0.000001645 20 1 0.000069722 -0.000265737 0.000680197 21 6 -0.005598505 -0.001994644 0.001597129 22 6 0.000264397 -0.006921238 -0.009207376 23 7 -0.005953197 0.001180862 0.012674931 24 1 -0.000412375 0.001172629 -0.002550795 25 6 0.001599561 0.000990442 0.000397241 26 6 0.000440393 -0.000215488 -0.000582788 27 6 -0.000626427 0.000156219 0.000736579 28 6 0.000504594 0.001244791 0.000843740 29 1 -0.000267599 -0.000013357 0.000416136 30 1 -0.000034104 0.000208814 0.000326130 31 1 0.000495446 0.000237226 -0.000263032 32 1 0.000362660 0.000156733 -0.000206759 33 6 0.002646438 -0.003292673 -0.000035324 34 6 -0.000284760 0.002030117 -0.001443910 35 6 -0.000966649 0.000782976 0.000754497 36 6 0.000778029 -0.001260231 -0.000668900 37 6 -0.000168937 0.000628233 -0.001002261 38 6 -0.001081565 0.000231398 0.001243751 39 1 0.000377957 -0.000166189 -0.000109282 40 8 0.000545713 -0.000080462 0.000161876 41 6 -0.000393485 -0.000225602 -0.000100254 42 8 0.000482574 0.000505662 -0.000092160 43 1 0.000393085 0.000062943 -0.000320683 44 1 -0.000689751 -0.000253815 0.000253968 45 1 -0.000073784 0.000241986 -0.000317165 46 1 -0.000459754 0.000068939 0.000503245 47 1 0.000472195 0.000149843 0.000795605 48 1 0.000537653 -0.000409355 -0.000103299 ------------------------------------------------------------------- Cartesian Forces: Max 0.012674931 RMS 0.002207293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.008115036 RMS 0.001011586 Search for a local minimum. Step number 13 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 13 ITU= 0 -1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00062 0.00210 0.00609 0.00669 0.00931 Eigenvalues --- 0.01229 0.01284 0.01401 0.01609 0.01732 Eigenvalues --- 0.01876 0.01933 0.02264 0.02570 0.02647 Eigenvalues --- 0.02788 0.02801 0.02810 0.02815 0.02817 Eigenvalues --- 0.02820 0.02836 0.02846 0.02858 0.02863 Eigenvalues --- 0.02864 0.02866 0.02876 0.02886 0.03057 Eigenvalues --- 0.03140 0.03428 0.03585 0.03678 0.04075 Eigenvalues --- 0.04697 0.05429 0.05823 0.05991 0.06206 Eigenvalues --- 0.06494 0.06646 0.07188 0.07494 0.07669 Eigenvalues --- 0.07764 0.08576 0.09284 0.10036 0.10961 Eigenvalues --- 0.11706 0.11933 0.12140 0.14372 0.15476 Eigenvalues --- 0.15968 0.15985 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16022 0.16028 0.16060 0.17016 Eigenvalues --- 0.18220 0.19837 0.20432 0.21998 0.22398 Eigenvalues --- 0.22600 0.22944 0.23427 0.23567 0.23652 Eigenvalues --- 0.24234 0.24381 0.24504 0.24589 0.24781 Eigenvalues --- 0.24957 0.25134 0.25384 0.26059 0.27662 Eigenvalues --- 0.28149 0.28911 0.29974 0.30766 0.31190 Eigenvalues --- 0.31665 0.31770 0.31794 0.31962 0.32089 Eigenvalues --- 0.32110 0.32141 0.32152 0.32251 0.32274 Eigenvalues --- 0.32573 0.32923 0.33251 0.33303 0.33329 Eigenvalues --- 0.33346 0.33361 0.33384 0.33528 0.34987 Eigenvalues --- 0.35462 0.37629 0.37813 0.38286 0.39296 Eigenvalues --- 0.43220 0.45453 0.46679 0.48665 0.49359 Eigenvalues --- 0.49524 0.50850 0.50941 0.51618 0.52728 Eigenvalues --- 0.53032 0.54747 0.55848 0.56465 0.56762 Eigenvalues --- 0.56959 0.57064 0.57300 0.60240 0.66564 Eigenvalues --- 0.73928 0.99861 1.00703 RFO step: Lambda=-1.07373221D-03 EMin= 6.16103548D-04 Quartic linear search produced a step of 0.04195. Iteration 1 RMS(Cart)= 0.05478340 RMS(Int)= 0.00110031 Iteration 2 RMS(Cart)= 0.00162332 RMS(Int)= 0.00012151 Iteration 3 RMS(Cart)= 0.00000243 RMS(Int)= 0.00012151 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79193 0.00040 0.00014 0.00297 0.00297 2.79490 R2 2.89570 -0.00082 0.00019 0.00128 0.00159 2.89729 R3 2.91983 -0.00054 -0.00010 -0.00234 -0.00246 2.91737 R4 2.07972 -0.00060 0.00010 0.00057 0.00067 2.08039 R5 2.58282 0.00021 0.00002 0.00090 0.00072 2.58354 R6 2.82015 0.00018 -0.00017 -0.00085 -0.00104 2.81911 R7 2.88689 -0.00021 -0.00008 0.00033 0.00015 2.88704 R8 2.31093 0.00043 -0.00003 -0.00085 -0.00088 2.31005 R9 2.73685 0.00189 -0.00012 0.00131 0.00126 2.73811 R10 2.08246 0.00009 0.00005 0.00152 0.00157 2.08403 R11 2.07338 -0.00141 0.00009 -0.00055 -0.00046 2.07293 R12 2.57059 -0.00197 0.00015 -0.00098 -0.00063 2.56996 R13 2.74607 0.00179 -0.00022 0.00234 0.00213 2.74819 R14 2.32010 -0.00092 0.00000 -0.00054 -0.00055 2.31955 R15 2.07347 -0.00023 0.00019 0.00158 0.00176 2.07523 R16 2.08148 -0.00221 0.00013 -0.00229 -0.00217 2.07932 R17 2.05724 0.00080 -0.00004 0.00351 0.00346 2.06070 R18 2.85414 -0.00059 -0.00007 -0.00272 -0.00276 2.85138 R19 2.88936 -0.00106 0.00015 0.00077 0.00091 2.89028 R20 2.08535 -0.00027 0.00003 -0.00021 -0.00019 2.08516 R21 2.59695 -0.00312 0.00002 -0.00340 -0.00334 2.59360 R22 2.59661 0.00812 -0.00008 0.00851 0.00844 2.60505 R23 2.81969 0.00198 -0.00013 0.00139 0.00129 2.82097 R24 2.71488 0.00287 0.00002 0.00423 0.00423 2.71911 R25 2.07936 -0.00012 0.00002 0.00084 0.00086 2.08022 R26 2.07026 -0.00068 0.00005 0.00139 0.00145 2.07171 R27 2.70348 -0.00382 0.00019 -0.00158 -0.00139 2.70210 R28 2.65904 -0.00179 0.00005 -0.00084 -0.00079 2.65825 R29 2.60135 0.00688 0.00004 0.00874 0.00879 2.61014 R30 2.64540 -0.00217 0.00001 -0.00205 -0.00204 2.64336 R31 1.91469 -0.00210 0.00016 0.00120 0.00137 1.91606 R32 2.62909 -0.00044 -0.00002 -0.00077 -0.00079 2.62830 R33 2.05517 -0.00039 0.00003 0.00046 0.00050 2.05567 R34 2.66639 -0.00175 0.00003 -0.00068 -0.00066 2.66573 R35 2.05476 -0.00054 0.00005 0.00074 0.00079 2.05554 R36 2.62644 -0.00052 -0.00003 -0.00137 -0.00140 2.62503 R37 2.05431 -0.00037 0.00004 0.00080 0.00084 2.05516 R38 2.05554 -0.00048 0.00004 0.00075 0.00079 2.05634 R39 2.65197 -0.00265 0.00005 -0.00304 -0.00298 2.64899 R40 2.65892 0.00057 -0.00008 0.00081 0.00073 2.65966 R41 2.65132 -0.00029 -0.00003 0.00003 0.00000 2.65132 R42 2.05377 -0.00054 0.00007 0.00065 0.00071 2.05449 R43 2.61523 -0.00143 0.00003 -0.00187 -0.00183 2.61339 R44 2.05056 -0.00036 0.00004 0.00068 0.00072 2.05128 R45 2.62970 0.00015 -0.00004 -0.00041 -0.00045 2.62925 R46 2.60138 -0.00013 0.00007 0.00003 0.00010 2.60148 R47 2.61053 -0.00109 0.00004 -0.00108 -0.00104 2.60949 R48 2.60271 -0.00013 0.00005 -0.00008 -0.00003 2.60269 R49 2.05153 -0.00024 0.00003 0.00060 0.00062 2.05216 R50 2.70590 -0.00023 -0.00001 -0.00026 -0.00027 2.70563 R51 2.70654 -0.00026 -0.00002 -0.00038 -0.00041 2.70613 R52 2.06451 -0.00050 0.00000 0.00117 0.00117 2.06568 R53 2.08075 -0.00060 0.00008 0.00074 0.00082 2.08157 A1 2.05235 -0.00029 0.00015 -0.00264 -0.00284 2.04951 A2 1.94187 -0.00045 0.00007 0.00022 0.00027 1.94214 A3 1.86806 0.00019 0.00002 -0.00137 -0.00124 1.86682 A4 1.90127 0.00098 -0.00005 0.00834 0.00861 1.90988 A5 1.82119 -0.00015 -0.00011 -0.00078 -0.00088 1.82031 A6 1.86642 -0.00030 -0.00013 -0.00458 -0.00478 1.86165 A7 2.13846 0.00078 -0.00030 -0.00432 -0.00566 2.13279 A8 1.98314 0.00063 0.00034 0.00925 0.00951 1.99265 A9 2.13233 -0.00147 -0.00089 -0.01167 -0.01221 2.12012 A10 2.04996 -0.00078 -0.00006 -0.00532 -0.00636 2.04360 A11 2.19054 -0.00097 -0.00018 -0.00416 -0.00386 2.18668 A12 2.04058 0.00178 0.00019 0.00897 0.00962 2.05020 A13 2.05082 -0.00063 -0.00002 -0.00811 -0.00874 2.04208 A14 1.87012 -0.00026 0.00009 0.00311 0.00333 1.87345 A15 1.84309 0.00005 0.00029 0.00445 0.00494 1.84803 A16 1.92750 0.00080 -0.00031 -0.00191 -0.00208 1.92541 A17 1.90582 0.00009 -0.00003 0.00029 0.00048 1.90630 A18 1.85555 -0.00003 0.00001 0.00351 0.00344 1.85900 A19 2.14293 0.00088 0.00006 0.00112 0.00069 2.14362 A20 2.02906 0.00215 -0.00069 0.00446 0.00370 2.03277 A21 2.10239 -0.00300 0.00089 -0.00126 -0.00043 2.10197 A22 2.06871 -0.00006 0.00001 0.00047 0.00021 2.06892 A23 2.05037 0.00184 -0.00036 0.00359 0.00333 2.05371 A24 2.16346 -0.00174 0.00033 -0.00359 -0.00317 2.16029 A25 1.91803 0.00151 0.00050 0.01159 0.01209 1.93012 A26 1.94346 -0.00308 -0.00034 -0.01675 -0.01706 1.92641 A27 1.87779 0.00221 -0.00058 0.00512 0.00453 1.88232 A28 1.88771 0.00072 -0.00032 0.00081 0.00053 1.88824 A29 1.93040 -0.00194 0.00025 -0.00676 -0.00654 1.92386 A30 1.90682 0.00051 0.00050 0.00578 0.00628 1.91311 A31 1.87682 -0.00067 0.00012 -0.00163 -0.00173 1.87509 A32 2.03173 0.00000 -0.00046 -0.00881 -0.00929 2.02244 A33 1.86463 0.00007 0.00063 0.00753 0.00818 1.87281 A34 1.92010 0.00015 -0.00080 -0.00785 -0.00867 1.91142 A35 1.89590 0.00040 0.00026 0.00505 0.00533 1.90123 A36 1.87049 0.00009 0.00037 0.00712 0.00752 1.87801 A37 2.21455 0.00121 0.00020 0.00585 0.00596 2.22051 A38 2.14878 -0.00118 -0.00024 -0.00619 -0.00643 2.14235 A39 1.91943 -0.00003 0.00007 0.00068 0.00075 1.92018 A40 2.11865 -0.00017 -0.00012 -0.00112 -0.00129 2.11736 A41 1.86618 0.00101 0.00000 0.00144 0.00145 1.86763 A42 2.29738 -0.00084 0.00013 -0.00021 -0.00004 2.29734 A43 1.88756 -0.00020 -0.00005 -0.00252 -0.00268 1.88488 A44 1.91497 0.00020 0.00010 0.00336 0.00350 1.91847 A45 1.87504 0.00003 -0.00011 0.00067 0.00058 1.87562 A46 1.95669 -0.00011 0.00000 -0.00074 -0.00073 1.95595 A47 1.96276 0.00017 0.00006 -0.00087 -0.00075 1.96201 A48 1.86504 -0.00007 0.00000 0.00034 0.00032 1.86536 A49 1.85666 0.00169 -0.00007 0.00112 0.00105 1.85770 A50 2.35111 -0.00173 0.00012 -0.00014 -0.00002 2.35109 A51 2.07537 0.00004 -0.00005 -0.00099 -0.00103 2.07434 A52 1.87620 0.00029 0.00001 0.00010 0.00012 1.87632 A53 2.12921 0.00072 -0.00001 0.00155 0.00153 2.13074 A54 2.27753 -0.00101 0.00000 -0.00164 -0.00166 2.27587 A55 1.90434 -0.00296 -0.00003 -0.00313 -0.00318 1.90116 A56 2.13787 0.00143 -0.00048 0.00311 0.00256 2.14044 A57 2.15962 0.00175 -0.00053 0.00460 0.00403 2.16365 A58 2.05239 -0.00003 0.00001 -0.00049 -0.00047 2.05192 A59 2.11843 -0.00022 -0.00001 -0.00077 -0.00078 2.11765 A60 2.11237 0.00024 0.00000 0.00125 0.00125 2.11362 A61 2.11754 -0.00052 0.00000 -0.00064 -0.00064 2.11690 A62 2.07973 0.00055 0.00001 0.00175 0.00175 2.08148 A63 2.08590 -0.00003 -0.00001 -0.00111 -0.00112 2.08478 A64 2.11423 -0.00031 0.00003 0.00062 0.00065 2.11488 A65 2.08195 0.00004 -0.00002 -0.00077 -0.00079 2.08116 A66 2.08700 0.00027 -0.00001 0.00015 0.00014 2.08714 A67 2.07747 0.00009 0.00001 -0.00004 -0.00003 2.07744 A68 2.10291 -0.00006 0.00000 -0.00005 -0.00006 2.10286 A69 2.10280 -0.00004 -0.00001 0.00009 0.00009 2.10289 A70 2.10078 0.00010 -0.00028 -0.00128 -0.00156 2.09921 A71 2.08151 -0.00041 0.00023 0.00067 0.00090 2.08241 A72 2.09906 0.00029 0.00003 0.00026 0.00029 2.09935 A73 2.12594 -0.00002 -0.00001 -0.00028 -0.00029 2.12565 A74 2.07512 0.00028 -0.00012 -0.00033 -0.00045 2.07466 A75 2.08179 -0.00026 0.00013 0.00077 0.00089 2.08268 A76 2.03899 0.00022 -0.00002 0.00049 0.00048 2.03947 A77 2.12681 -0.00031 0.00003 -0.00089 -0.00087 2.12595 A78 2.11737 0.00009 -0.00001 0.00039 0.00038 2.11774 A79 2.12319 0.00000 0.00000 -0.00004 -0.00004 2.12315 A80 2.24782 0.00010 0.00005 -0.00044 -0.00039 2.24743 A81 1.91156 -0.00010 -0.00005 0.00039 0.00034 1.91190 A82 2.13156 -0.00032 0.00003 -0.00027 -0.00024 2.13131 A83 1.91107 -0.00007 -0.00004 0.00020 0.00015 1.91122 A84 2.24016 0.00038 0.00001 -0.00001 0.00001 2.24017 A85 2.04710 -0.00018 -0.00004 -0.00016 -0.00020 2.04690 A86 2.12432 -0.00016 0.00004 -0.00101 -0.00098 2.12334 A87 2.11152 0.00034 0.00000 0.00114 0.00114 2.11266 A88 1.82404 0.00012 -0.00027 0.00082 0.00053 1.82457 A89 1.87804 0.00002 -0.00012 0.00097 0.00084 1.87888 A90 1.91096 0.00005 0.00003 0.00023 0.00026 1.91122 A91 1.90817 0.00010 -0.00006 -0.00055 -0.00061 1.90757 A92 1.91014 0.00010 0.00004 0.00044 0.00048 1.91061 A93 1.90861 0.00001 -0.00005 -0.00090 -0.00095 1.90766 A94 1.94663 -0.00027 0.00015 -0.00014 0.00001 1.94664 A95 1.82429 0.00015 -0.00027 0.00078 0.00049 1.82478 D1 0.01325 0.00008 0.00518 0.03096 0.03603 0.04928 D2 2.90211 -0.00036 0.00045 0.00088 0.00115 2.90326 D3 2.22282 0.00081 0.00531 0.04077 0.04609 2.26891 D4 -1.17151 0.00037 0.00058 0.01068 0.01122 -1.16029 D5 -2.02711 0.00031 0.00521 0.03458 0.03979 -1.98732 D6 0.86175 -0.00013 0.00048 0.00450 0.00491 0.86666 D7 0.05362 0.00059 -0.00161 0.02984 0.02815 0.08177 D8 -3.05079 -0.00042 -0.00131 0.01641 0.01507 -3.03572 D9 -2.17555 0.00055 -0.00180 0.02402 0.02215 -2.15340 D10 1.00323 -0.00045 -0.00149 0.01059 0.00908 1.01230 D11 2.11914 0.00055 -0.00158 0.02603 0.02432 2.14346 D12 -0.98527 -0.00046 -0.00127 0.01259 0.01124 -0.97403 D13 0.87843 -0.00034 0.00036 0.00532 0.00573 0.88416 D14 -1.26074 -0.00019 0.00034 0.00575 0.00618 -1.25457 D15 3.00110 -0.00023 0.00034 0.00323 0.00364 3.00474 D16 -3.11461 -0.00028 0.00058 0.00879 0.00923 -3.10537 D17 1.02941 -0.00014 0.00055 0.00922 0.00968 1.03909 D18 -0.99193 -0.00018 0.00056 0.00670 0.00714 -0.98479 D19 -1.15583 -0.00014 0.00037 0.00953 0.00987 -1.14596 D20 2.98818 0.00000 0.00034 0.00997 0.01031 2.99850 D21 0.96684 -0.00004 0.00035 0.00744 0.00778 0.97462 D22 -0.23300 -0.00059 -0.00549 -0.07953 -0.08488 -0.31788 D23 2.98077 -0.00128 -0.00460 -0.07126 -0.07575 2.90502 D24 -3.10052 -0.00046 -0.00046 -0.04999 -0.05066 3.13201 D25 0.11325 -0.00114 0.00043 -0.04172 -0.04153 0.07172 D26 0.74061 -0.00038 -0.00153 -0.02541 -0.02690 0.71371 D27 2.90295 -0.00072 -0.00285 -0.04341 -0.04619 2.85676 D28 -1.29200 -0.00055 -0.00220 -0.03424 -0.03638 -1.32838 D29 -2.65272 -0.00045 -0.00620 -0.05418 -0.06046 -2.71318 D30 -0.49038 -0.00079 -0.00751 -0.07219 -0.07974 -0.57013 D31 1.59786 -0.00062 -0.00686 -0.06302 -0.06994 1.52792 D32 0.39359 0.00018 0.00247 0.07122 0.07361 0.46720 D33 -1.78695 -0.00021 0.00282 0.07714 0.08003 -1.70692 D34 2.52328 -0.00008 0.00264 0.06979 0.07238 2.59566 D35 -2.81388 0.00070 0.00165 0.06317 0.06470 -2.74917 D36 1.28876 0.00031 0.00200 0.06910 0.07112 1.35989 D37 -0.68420 0.00043 0.00182 0.06175 0.06348 -0.62072 D38 -0.34474 0.00013 0.00095 -0.01234 -0.01127 -0.35601 D39 2.93858 0.00016 -0.00098 -0.04691 -0.04783 2.89076 D40 1.80697 -0.00004 0.00080 -0.01610 -0.01532 1.79165 D41 -1.19289 0.00000 -0.00113 -0.05066 -0.05188 -1.24477 D42 -2.44181 0.00043 0.00061 -0.01277 -0.01206 -2.45388 D43 0.84151 0.00047 -0.00132 -0.04733 -0.04862 0.79289 D44 0.12248 -0.00065 -0.00123 -0.03595 -0.03714 0.08534 D45 -3.05889 0.00051 -0.00157 -0.02141 -0.02305 -3.08194 D46 3.11657 -0.00027 0.00061 0.00049 0.00115 3.11772 D47 -0.06480 0.00089 0.00027 0.01502 0.01524 -0.04956 D48 -1.14418 0.00033 -0.01225 -0.02590 -0.03811 -1.18229 D49 0.94712 0.00025 -0.01253 -0.02801 -0.04055 0.90657 D50 3.03614 0.00046 -0.01249 -0.02755 -0.04006 2.99608 D51 2.13563 0.00005 -0.01404 -0.05980 -0.07382 2.06180 D52 -2.05626 -0.00003 -0.01433 -0.06191 -0.07626 -2.13252 D53 0.03276 0.00018 -0.01429 -0.06145 -0.07577 -0.04301 D54 -0.14791 0.00037 0.00175 0.02554 0.02733 -0.12059 D55 3.02850 0.00016 0.00080 0.01208 0.01291 3.04141 D56 -2.37668 0.00073 0.00282 0.04315 0.04597 -2.33071 D57 0.79974 0.00053 0.00187 0.02969 0.03155 0.83129 D58 1.86407 0.00030 0.00267 0.03607 0.03875 1.90282 D59 -1.24270 0.00009 0.00172 0.02261 0.02433 -1.21837 D60 -1.20281 0.00019 0.00500 0.04224 0.04723 -1.15558 D61 2.00379 0.00041 0.00516 0.04831 0.05346 2.05725 D62 0.93708 -0.00059 0.00413 0.02699 0.03113 0.96821 D63 -2.13950 -0.00036 0.00429 0.03306 0.03736 -2.10214 D64 2.99529 0.00003 0.00422 0.03286 0.03708 3.03237 D65 -0.08129 0.00025 0.00438 0.03893 0.04331 -0.03798 D66 -0.05223 0.00011 -0.00089 -0.00710 -0.00802 -0.06025 D67 3.13167 -0.00002 -0.00102 -0.00958 -0.01065 3.12102 D68 3.05833 0.00028 -0.00005 0.00477 0.00474 3.06307 D69 -0.04096 0.00014 -0.00018 0.00229 0.00211 -0.03884 D70 -3.11009 -0.00007 0.00112 0.00826 0.00933 -3.10075 D71 -0.37750 0.00077 -0.00170 0.02010 0.01835 -0.35914 D72 0.06114 -0.00028 0.00031 -0.00331 -0.00301 0.05813 D73 2.79373 0.00056 -0.00252 0.00852 0.00601 2.79974 D74 -0.30481 -0.00041 -0.00028 -0.01013 -0.01043 -0.31525 D75 1.80867 -0.00037 -0.00019 -0.00809 -0.00832 1.80035 D76 -2.37243 -0.00041 -0.00015 -0.00881 -0.00896 -2.38139 D77 2.78262 -0.00018 -0.00012 -0.00692 -0.00704 2.77558 D78 -1.38708 -0.00014 -0.00003 -0.00488 -0.00493 -1.39201 D79 0.71501 -0.00019 0.00002 -0.00560 -0.00557 0.70944 D80 0.00654 -0.00007 -0.00001 -0.00059 -0.00061 0.00593 D81 3.13692 0.00008 -0.00019 -0.00092 -0.00111 3.13581 D82 -3.08674 -0.00025 -0.00015 -0.00340 -0.00357 -3.09031 D83 0.04365 -0.00010 -0.00033 -0.00373 -0.00408 0.03957 D84 0.02963 0.00002 0.00019 -0.00128 -0.00109 0.02854 D85 -3.13364 0.00010 -0.00013 -0.00122 -0.00135 -3.13499 D86 -3.10287 -0.00009 0.00034 -0.00101 -0.00068 -3.10355 D87 0.01705 -0.00001 0.00001 -0.00095 -0.00095 0.01610 D88 3.13631 -0.00013 0.00009 0.00110 0.00119 3.13750 D89 -0.00421 -0.00007 0.00008 0.00171 0.00179 -0.00242 D90 -0.01756 0.00004 -0.00010 0.00074 0.00065 -0.01692 D91 3.12510 0.00010 -0.00011 0.00135 0.00125 3.12635 D92 -0.05531 0.00022 -0.00031 0.00287 0.00256 -0.05275 D93 -2.78170 -0.00053 0.00255 -0.00868 -0.00615 -2.78785 D94 3.11045 0.00010 0.00006 0.00274 0.00280 3.11325 D95 0.38406 -0.00065 0.00291 -0.00881 -0.00591 0.37815 D96 -0.00356 -0.00003 0.00010 0.00043 0.00054 -0.00301 D97 3.13933 -0.00002 0.00006 0.00060 0.00066 3.13999 D98 3.11085 0.00009 -0.00031 0.00055 0.00025 3.11110 D99 -0.02945 0.00011 -0.00035 0.00072 0.00036 -0.02909 D100 -0.00918 0.00004 -0.00012 0.00027 0.00015 -0.00903 D101 3.13836 0.00002 -0.00008 0.00027 0.00019 3.13855 D102 3.13113 0.00003 -0.00008 0.00010 0.00003 3.13116 D103 -0.00452 0.00001 -0.00003 0.00011 0.00007 -0.00444 D104 0.00846 -0.00002 0.00003 -0.00047 -0.00044 0.00802 D105 -3.13065 -0.00006 0.00008 -0.00078 -0.00070 -3.13135 D106 -3.13910 0.00001 -0.00001 -0.00046 -0.00048 -3.13958 D107 0.00497 -0.00004 0.00003 -0.00077 -0.00074 0.00424 D108 0.00540 -0.00003 0.00008 -0.00005 0.00003 0.00543 D109 -3.13726 -0.00009 0.00009 -0.00066 -0.00057 -3.13783 D110 -3.13868 0.00001 0.00004 0.00026 0.00029 -3.13839 D111 0.00184 -0.00005 0.00005 -0.00035 -0.00031 0.00153 D112 -3.11251 0.00028 0.00000 0.00629 0.00629 -3.10622 D113 0.05725 0.00002 -0.00012 -0.00049 -0.00060 0.05664 D114 -0.03658 0.00003 -0.00015 0.00017 0.00002 -0.03656 D115 3.13318 -0.00023 -0.00027 -0.00661 -0.00687 3.12630 D116 3.10942 -0.00021 -0.00016 -0.00633 -0.00649 3.10293 D117 -0.05612 -0.00024 -0.00030 -0.00772 -0.00802 -0.06413 D118 0.03277 0.00002 0.00001 -0.00020 -0.00019 0.03258 D119 -3.13277 -0.00001 -0.00013 -0.00159 -0.00172 -3.13448 D120 0.01678 -0.00006 0.00016 -0.00021 -0.00005 0.01673 D121 -3.12969 -0.00010 0.00002 -0.00238 -0.00236 -3.13205 D122 3.13010 0.00021 0.00028 0.00658 0.00686 3.13696 D123 -0.01637 0.00017 0.00013 0.00441 0.00455 -0.01182 D124 0.00528 0.00006 -0.00004 0.00031 0.00027 0.00555 D125 3.10473 -0.00008 -0.00012 -0.00253 -0.00265 3.10208 D126 -3.13147 0.00010 0.00010 0.00247 0.00257 -3.12889 D127 -0.03202 -0.00005 0.00002 -0.00037 -0.00034 -0.03236 D128 -0.00788 -0.00001 -0.00009 -0.00037 -0.00046 -0.00834 D129 3.10567 -0.00012 -0.00008 -0.00309 -0.00317 3.10250 D130 -3.11462 0.00010 -0.00003 0.00199 0.00196 -3.11266 D131 -0.00108 -0.00001 -0.00002 -0.00072 -0.00074 -0.00182 D132 2.96152 0.00031 -0.00105 0.00763 0.00658 2.96810 D133 -0.21813 0.00018 -0.00113 0.00506 0.00394 -0.21419 D134 -0.01135 -0.00001 0.00011 0.00032 0.00043 -0.01092 D135 -3.12918 0.00002 0.00024 0.00173 0.00197 -3.12721 D136 -3.11922 0.00013 0.00009 0.00358 0.00368 -3.11554 D137 0.04613 0.00017 0.00023 0.00499 0.00522 0.05135 D138 0.21983 -0.00017 0.00115 -0.00396 -0.00281 0.21702 D139 -2.95205 -0.00030 0.00117 -0.00689 -0.00573 -2.95779 D140 -0.35435 0.00027 -0.00187 0.00706 0.00519 -0.34916 D141 -2.42893 0.00011 -0.00186 0.00585 0.00399 -2.42494 D142 1.71685 0.00035 -0.00202 0.00623 0.00421 1.72106 D143 0.35378 -0.00027 0.00186 -0.00751 -0.00565 0.34813 D144 2.42889 -0.00014 0.00184 -0.00643 -0.00459 2.42430 D145 -1.71714 -0.00041 0.00202 -0.00691 -0.00488 -1.72202 Item Value Threshold Converged? Maximum Force 0.008115 0.000450 NO RMS Force 0.001012 0.000300 NO Maximum Displacement 0.369860 0.001800 NO RMS Displacement 0.054956 0.001200 NO Predicted change in Energy=-6.049787D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.212383 -0.171498 0.012000 2 7 0 0.234032 0.004217 1.480365 3 6 0 1.276865 0.607524 2.126594 4 6 0 2.597705 0.715196 1.366446 5 7 0 2.523486 0.746558 -0.080256 6 6 0 1.444973 0.292275 -0.773031 7 8 0 1.387604 0.254562 -1.998565 8 6 0 3.725281 1.168741 -0.781955 9 1 0 3.929947 2.230933 -0.592667 10 1 0 4.593386 0.585455 -0.440061 11 1 0 3.567126 0.999276 -1.847510 12 1 0 3.237354 -0.119326 1.699066 13 1 0 3.075472 1.635773 1.723613 14 8 0 1.260783 0.993159 3.286487 15 6 0 -1.095731 -0.163832 2.135331 16 6 0 -1.782116 -1.332260 1.471711 17 6 0 -1.354847 -2.029407 0.369388 18 6 0 -0.123390 -1.628342 -0.372972 19 1 0 0.730506 -2.283590 -0.142146 20 1 0 -0.262388 -1.657716 -1.460030 21 6 0 -2.320945 -3.068002 0.127752 22 6 0 -3.324941 -2.929353 1.136388 23 7 0 -2.987011 -1.837291 1.911627 24 1 0 -3.336332 -1.678971 2.850230 25 6 0 -4.426712 -3.787954 1.210962 26 6 0 -4.522626 -4.796264 0.257788 27 6 0 -3.551147 -4.942277 -0.754547 28 6 0 -2.457590 -4.089027 -0.830161 29 1 0 -1.716662 -4.209664 -1.617929 30 1 0 -3.664128 -5.736651 -1.488681 31 1 0 -5.366799 -5.481402 0.291718 32 1 0 -5.182711 -3.672215 1.984529 33 6 0 -1.071719 -0.378091 3.649527 34 6 0 -0.511525 -1.544108 4.189515 35 6 0 -0.510108 -1.792541 5.570362 36 6 0 -1.106950 -0.840808 6.376916 37 6 0 -1.687897 0.306219 5.845256 38 6 0 -1.693970 0.564901 4.488830 39 1 0 -2.140818 1.472382 4.093732 40 8 0 -2.248045 1.050536 6.859717 41 6 0 -1.732090 0.466768 8.060939 42 8 0 -1.280508 -0.854353 7.742508 43 1 0 -2.526628 0.409692 8.809498 44 1 0 -0.880444 1.065941 8.420164 45 1 0 -0.068642 -2.691254 5.989537 46 1 0 -0.049242 -2.263818 3.518479 47 1 0 -1.677342 0.752687 1.937199 48 1 0 -0.607102 0.453986 -0.374241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.478999 0.000000 3 C 2.492289 1.367148 0.000000 4 C 2.882796 2.470915 1.527755 0.000000 5 N 2.488480 2.868485 2.538421 1.448945 0.000000 6 C 1.533179 2.574325 2.921552 2.466782 1.359963 7 O 2.367497 3.673738 4.141713 3.605528 2.283023 8 C 3.842793 4.320073 3.843093 2.468352 1.454281 9 H 4.467390 4.787016 4.131426 2.812552 2.108096 10 H 4.468839 4.798943 4.193748 2.695004 2.107108 11 H 4.010335 4.813981 4.603506 3.368975 2.067906 12 H 3.464009 3.013808 2.134152 1.102820 2.103651 13 H 3.793827 3.285564 2.110610 1.096946 2.085506 14 O 3.630128 2.300934 1.222425 2.356094 3.604190 15 C 2.493944 1.491807 2.494850 3.873673 4.340088 16 C 2.730596 2.418904 3.680897 4.835907 5.026758 17 C 2.456779 2.809703 4.119112 4.914228 4.790576 18 C 1.543807 2.495567 3.634232 3.990251 3.568162 19 H 2.180171 2.848348 3.715404 3.841224 3.521420 20 H 2.145023 3.413850 4.512703 4.669027 3.930064 21 C 3.849790 4.218530 5.518070 6.327722 6.169492 22 C 4.624141 4.624980 5.887837 6.957974 7.014031 23 N 4.076711 3.735272 4.919753 6.164533 6.403862 24 H 4.787630 4.178175 5.199356 6.568596 6.986301 25 C 6.003122 6.014621 7.258747 8.345356 8.398469 26 C 6.623382 6.867685 8.144167 9.072179 8.971334 27 C 6.124712 6.617418 7.900062 8.620557 8.349771 28 C 4.815084 5.416457 6.689257 7.311748 6.982575 29 H 4.762843 5.582242 6.796173 7.195450 6.701300 30 H 6.946245 7.547745 8.816586 9.433379 9.072057 31 H 7.707178 7.929325 9.196742 10.148211 10.058948 32 H 6.727031 6.565930 7.749999 8.953563 9.119998 33 C 3.863056 2.560548 2.967593 4.457848 5.301096 34 C 4.456426 3.208217 3.476133 4.768803 5.717463 35 C 5.834823 4.528815 4.562140 5.798289 6.897768 36 C 6.534582 5.146699 5.083844 6.422649 7.575940 37 C 6.153547 4.778837 4.765400 6.212357 7.282948 38 C 4.921227 3.616963 3.795766 5.309458 6.220650 39 H 4.990034 3.824279 4.037100 5.519513 6.301169 40 O 7.378232 6.016055 5.918083 7.332788 8.427523 41 C 8.305045 6.883570 6.655078 7.976533 9.190607 42 O 7.902896 6.499646 6.341587 7.626151 8.844711 43 H 9.232331 7.842311 7.692003 9.041634 10.229607 44 H 8.568707 7.108454 6.668819 7.872450 9.162198 45 H 6.493003 5.262110 5.254964 6.331372 7.441778 46 H 4.091655 3.062374 3.455503 4.529028 5.350904 47 H 2.851590 2.102915 2.963829 4.313142 4.660163 48 H 1.100895 2.085512 3.134818 3.656366 3.157943 6 7 8 9 10 6 C 0.000000 7 O 1.227456 0.000000 8 C 2.442965 2.789373 0.000000 9 H 3.156900 3.513702 1.098166 0.000000 10 H 3.179517 3.579870 1.100328 1.780741 0.000000 11 H 2.481509 2.308188 1.090476 1.795341 1.790355 12 H 3.081120 4.151366 2.837720 3.354913 2.628955 13 H 3.270588 4.314076 2.630255 2.539586 2.844067 14 O 4.123693 5.337919 4.759916 4.868712 5.015938 15 C 3.888673 4.840568 5.790377 6.199541 6.289684 16 C 4.253479 4.960639 6.454878 7.041709 6.926726 17 C 3.812391 4.283077 6.112401 6.856026 6.547839 18 C 2.511688 2.910495 4.775270 5.601054 5.210890 19 H 2.746554 3.212520 4.614827 5.551604 4.820998 20 H 2.681327 2.582499 4.934587 5.783561 5.445245 21 C 5.126891 5.414239 7.438710 8.226260 7.840799 22 C 6.064392 6.494099 8.377353 9.069266 8.805622 23 N 5.602225 6.229182 7.832400 8.406322 8.298347 24 H 6.314642 7.040236 8.436149 8.940900 8.878856 25 C 7.420322 7.774913 9.746566 10.455325 10.159466 26 C 7.909997 8.095232 10.231829 11.025006 10.609032 27 C 7.236166 7.276399 9.502195 10.365709 9.848256 28 C 5.867629 5.917554 8.116301 8.988822 8.468720 29 H 5.565720 5.450749 7.696807 8.626508 8.012318 30 H 7.934924 7.853318 10.138406 11.043333 10.452520 31 H 8.992734 9.152520 11.315613 12.111636 11.685356 32 H 8.200459 8.628653 10.509073 11.159285 10.935195 33 C 5.132460 6.192694 6.711329 7.058320 7.053125 34 C 5.641546 6.718202 7.072877 7.539687 7.213053 35 C 6.957545 8.067255 8.188996 8.595660 8.235637 36 C 7.675801 8.807458 8.867817 9.131320 8.999958 37 C 7.322348 8.425372 8.600370 8.758513 8.890315 38 C 6.133064 7.188790 7.583804 7.760523 7.989070 39 H 6.159216 7.144854 7.633849 7.706616 8.166483 40 O 8.513060 9.608365 9.699988 9.751870 10.015401 41 C 9.389526 10.534284 10.415010 10.490750 10.596827 42 O 9.014289 10.160561 10.090456 10.302571 10.174975 43 H 10.373633 11.496065 11.474254 11.550108 11.673896 44 H 9.514250 10.693562 10.290882 10.282421 10.425798 45 H 7.544852 8.637607 8.668709 9.140134 8.591336 46 H 5.213765 6.232538 6.672572 7.275867 6.733676 47 H 4.160069 5.013208 6.062610 6.326699 6.708306 48 H 2.096711 2.580126 4.409836 4.877506 5.202566 11 12 13 14 15 11 H 0.000000 12 H 3.733392 0.000000 13 H 3.660569 1.762719 0.000000 14 O 5.628248 2.768458 2.479642 0.000000 15 C 6.241640 4.355219 4.561472 2.866521 0.000000 16 C 6.713246 5.168944 5.698144 4.237950 1.508887 17 C 6.189779 5.148277 5.907215 4.948422 2.581872 18 C 4.764299 4.226708 5.028203 4.709547 3.062976 19 H 4.661747 3.789246 4.933693 4.772190 3.607688 20 H 4.677063 4.959306 5.667800 5.645937 3.981554 21 C 7.423865 6.485244 7.334411 6.268924 3.737075 22 C 8.475751 7.160766 7.883559 6.406082 3.689902 23 N 8.070560 6.460596 6.989365 5.286344 2.535242 24 H 8.769235 6.853540 7.305342 5.335172 2.797681 25 C 9.806797 8.510874 9.271591 7.714560 5.008409 26 C 10.171757 9.174329 10.062347 8.725723 6.060380 27 C 9.336297 8.681291 9.660441 8.643728 6.100329 28 C 7.951291 7.388362 8.361213 7.523410 5.104504 29 H 7.423218 7.230186 8.264356 7.745182 5.553492 30 H 9.889009 9.452329 10.492554 9.609751 7.126461 31 H 11.242352 10.235425 11.134470 9.737218 7.065230 32 H 10.633297 9.143413 9.820408 8.060982 5.388405 33 C 7.323485 4.737021 4.996398 2.729962 1.529468 34 C 7.716856 4.720851 5.390628 3.224013 2.542859 35 C 8.913075 5.641813 6.277516 4.014009 3.846439 36 C 9.637119 6.424624 6.728992 4.303527 4.295284 37 C 9.342068 6.452137 6.437805 3.964076 3.786179 38 C 8.247243 5.706917 5.616117 3.218633 2.535330 39 H 8.252443 6.098582 5.731828 3.528766 2.757669 40 O 10.470656 7.621713 7.420371 5.008307 5.012219 41 C 11.249115 8.093967 8.039958 5.659484 5.992949 42 O 10.904308 7.581196 7.835967 5.452301 5.652556 43 H 12.290373 9.168511 9.115732 6.722245 6.849884 44 H 11.189747 7.970839 7.798575 5.562804 6.407637 45 H 9.394579 5.996046 6.841544 4.759070 4.722042 46 H 7.247049 4.325600 5.309631 3.518221 2.723633 47 H 6.472192 4.997134 4.838874 3.242064 1.103419 48 H 4.460049 4.405352 4.399882 4.144952 2.630287 16 17 18 19 20 16 C 0.000000 17 C 1.372475 0.000000 18 C 2.498378 1.492796 0.000000 19 H 3.134140 2.162168 1.100803 0.000000 20 H 3.318222 2.162959 1.096302 1.764759 0.000000 21 C 2.260390 1.438893 2.674433 3.162198 2.957636 22 C 2.245764 2.297708 3.771038 4.300966 4.211612 23 N 1.378533 2.253746 3.669248 4.270491 4.338650 24 H 2.106207 3.194317 4.551328 5.085179 5.294140 25 C 3.618330 3.638281 5.068664 5.539937 5.386437 26 C 4.580756 4.207467 5.457734 5.836854 5.563363 27 C 4.595424 3.817300 4.783021 5.077027 4.701275 28 C 3.654401 2.626214 3.422351 3.727858 3.335704 29 H 4.222513 2.972181 3.278972 3.446205 2.941476 30 H 5.630679 4.746458 5.537133 5.748878 5.311343 31 H 5.608717 5.293209 6.540736 6.898649 6.613940 32 H 4.159618 4.467667 5.944070 6.435617 6.335043 33 C 2.481528 3.683247 4.317748 4.610392 5.329167 34 C 3.007613 3.942090 4.579741 4.566482 5.656176 35 C 4.316110 5.274450 5.958165 5.866260 7.036047 36 C 4.975782 6.128997 6.866482 6.925029 7.924540 37 C 4.671336 5.962482 6.697504 6.957352 7.697812 38 C 3.565108 4.880086 5.560050 5.952976 6.509868 39 H 3.856123 5.172138 5.799651 6.347794 6.646073 40 O 5.909773 7.239352 8.000146 8.307481 8.971937 41 C 6.830588 8.095255 8.837887 8.995524 9.865206 42 O 6.308954 7.466537 8.234014 8.261638 9.293474 43 H 7.578378 8.863280 9.708084 9.899223 10.717470 44 H 7.405766 8.638357 9.227758 9.334220 10.267352 45 H 5.019324 5.803312 6.450914 6.196963 7.523415 46 H 2.838999 3.417064 3.943693 3.742802 5.019795 47 H 2.138845 3.209685 3.663462 4.397770 4.399238 48 H 2.824690 2.698027 2.137772 3.055714 2.399386 21 22 23 24 25 21 C 0.000000 22 C 1.429888 0.000000 23 N 2.267268 1.381228 0.000000 24 H 3.220606 2.121518 1.013935 0.000000 25 C 2.475062 1.398805 2.523639 2.885123 0.000000 26 C 2.801999 2.385737 3.721400 4.224401 1.390838 27 C 2.409307 2.771041 4.131304 4.867210 2.441783 28 C 1.406685 2.442224 3.587200 4.486183 2.852065 29 H 2.171624 3.436862 4.438435 5.384439 3.940157 30 H 3.396864 3.858362 5.217815 5.949653 3.415703 31 H 3.889551 3.375737 4.644032 5.012709 2.143954 32 H 3.464449 2.173131 2.862405 2.851592 1.087813 33 C 4.604246 4.231053 2.969495 2.731233 5.369333 34 C 4.700443 4.376733 3.376797 3.129122 5.406968 35 C 5.876048 5.373617 4.418528 3.924228 6.190786 36 C 6.744348 6.061736 4.946353 4.255605 6.811282 37 C 6.669030 5.943254 4.664307 3.953289 6.763138 38 C 5.710524 5.109672 3.752927 3.227588 6.095871 39 H 6.031296 5.433536 4.053587 3.592573 6.419253 40 O 7.892213 7.053773 5.776609 4.970972 7.750226 41 C 8.704987 7.875292 6.685623 5.859120 8.502108 42 O 7.997953 7.219844 6.154469 5.370363 7.820851 43 H 9.354645 8.406137 7.269216 6.366397 8.886411 44 H 9.377026 8.659753 7.431516 6.677581 9.386634 45 H 6.290892 5.849207 5.086794 4.643034 6.559749 46 H 4.159853 4.104571 3.375557 3.404933 5.177825 47 H 4.276211 4.112578 2.902391 3.082017 5.357599 48 H 3.948880 4.595175 4.017352 4.732379 5.924217 26 27 28 29 30 26 C 0.000000 27 C 1.410643 0.000000 28 C 2.438891 1.389108 0.000000 29 H 3.425762 2.155803 1.088166 0.000000 30 H 2.161365 1.087541 2.145704 2.478108 0.000000 31 H 1.087747 2.163774 3.414794 4.311330 2.476704 32 H 2.163524 3.431851 3.939861 5.027928 4.316385 33 C 6.552320 6.809936 5.979907 6.545456 7.863582 34 C 6.490294 6.725370 5.954908 6.502611 7.730344 35 C 7.303841 7.692415 7.073418 7.679179 8.679513 36 C 8.047124 8.582186 8.019795 8.697039 9.611246 37 C 8.080273 8.635729 8.029434 8.723139 9.706101 38 C 7.392232 7.827588 7.108715 7.751741 8.906274 39 H 7.725503 8.163498 7.434672 8.067753 9.244132 40 O 9.107373 9.776958 9.251662 9.991124 10.852048 41 C 9.817116 10.501407 10.016650 10.749407 11.550343 42 O 9.059306 9.698808 9.237927 9.953197 10.711364 43 H 10.208709 11.007460 10.637964 11.433536 12.046740 44 H 10.689027 11.287456 10.706521 11.370777 12.337315 45 H 7.557908 7.916920 7.359967 7.930642 8.838874 46 H 6.087409 6.139727 5.295489 5.740148 7.085169 47 H 6.458089 6.571854 5.631098 6.104540 7.602334 48 H 6.579963 6.158872 4.926575 4.952526 6.993667 31 32 33 34 35 31 H 0.000000 32 H 2.484483 0.000000 33 C 7.467688 5.524828 0.000000 34 C 7.366734 5.586661 1.401785 0.000000 35 C 8.065930 6.182604 2.450650 1.403019 0.000000 36 C 8.758485 6.627349 2.766586 2.373581 1.382948 37 C 8.824548 6.553386 2.381004 2.747551 2.422302 38 C 8.225764 6.032909 1.407430 2.436326 2.851100 39 H 8.556715 6.337881 2.182784 3.429721 3.936925 40 O 9.774019 7.394870 3.705407 4.108243 3.572946 41 C 10.438038 8.121621 4.539872 4.530047 3.577805 42 O 9.675826 7.504789 4.125883 3.700116 2.488359 43 H 10.738907 8.384327 5.418733 5.405758 4.405472 44 H 11.360752 9.076178 4.988065 4.984661 4.053324 45 H 8.265623 6.569329 3.439845 2.179947 1.085488 46 H 7.002946 5.539774 2.149092 1.087187 2.155163 47 H 7.428563 5.645317 2.139510 3.421596 4.586992 48 H 7.637214 6.597389 4.135085 4.982909 6.355675 36 37 38 39 40 36 C 0.000000 37 C 1.391341 0.000000 38 C 2.426000 1.380885 0.000000 39 H 3.410668 2.152419 1.085955 0.000000 40 O 2.261056 1.377282 2.482730 2.800022 0.000000 41 C 2.221821 2.221932 3.573660 4.113034 1.431757 42 O 1.376643 2.261074 3.573744 4.412187 2.311719 43 H 3.081670 3.082355 4.402906 4.849392 2.071216 44 H 2.803900 2.803446 4.045769 4.524571 2.074985 45 H 2.156919 3.409934 3.936541 5.022336 4.416787 46 H 3.363684 3.834601 3.412970 4.320278 5.194569 47 H 4.751385 3.933491 2.558586 2.320217 4.964434 48 H 6.892348 6.314435 4.984280 4.832411 7.441688 41 42 43 44 45 41 C 0.000000 42 O 1.432021 0.000000 43 H 1.093111 2.071013 0.000000 44 H 1.101522 2.075282 1.814433 0.000000 45 H 4.126848 2.813492 4.858987 4.547910 0.000000 46 H 5.560757 4.620068 6.424950 5.983703 2.507829 47 H 6.130655 6.036693 6.933068 6.539266 5.556085 48 H 8.509878 8.249051 9.382303 8.819907 7.118999 46 47 48 46 H 0.000000 47 H 3.774977 0.000000 48 H 4.780265 2.564642 0.000000 Stoichiometry C22H19N3O4 Framework group C1[X(C22H19N3O4)] Deg. of freedom 138 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.171483 1.218626 -0.525989 2 7 0 0.722610 1.377004 -0.274744 3 6 0 0.170185 2.578993 0.070429 4 6 0 1.117505 3.652721 0.603092 5 7 0 2.498454 3.585425 0.169628 6 6 0 3.062490 2.449371 -0.321029 7 8 0 4.245006 2.355867 -0.636560 8 6 0 3.311023 4.767714 0.408077 9 1 0 2.970118 5.603230 -0.217756 10 1 0 3.238736 5.076095 1.461831 11 1 0 4.345113 4.516062 0.170450 12 1 0 1.059950 3.625019 1.704061 13 1 0 0.687864 4.613046 0.292490 14 8 0 -1.025125 2.834930 0.063152 15 6 0 -0.113503 0.255936 -0.793981 16 6 0 0.621248 -1.029112 -0.501519 17 6 0 1.889721 -1.163468 0.005051 18 6 0 2.750677 0.027527 0.267206 19 1 0 2.796476 0.277013 1.338386 20 1 0 3.783391 -0.120945 -0.069450 21 6 0 2.143510 -2.573756 0.135785 22 6 0 0.966409 -3.241258 -0.326223 23 7 0 0.076513 -2.271712 -0.745575 24 1 0 -0.921669 -2.422065 -0.840931 25 6 0 0.857672 -4.635811 -0.333771 26 6 0 1.946870 -5.368827 0.125320 27 6 0 3.123193 -4.731208 0.572109 28 6 0 3.232472 -3.346420 0.578409 29 1 0 4.146491 -2.866323 0.922184 30 1 0 3.958478 -5.337279 0.915219 31 1 0 1.890984 -6.455101 0.134190 32 1 0 -0.044357 -5.130956 -0.686633 33 6 0 -1.535209 0.169855 -0.236651 34 6 0 -1.746885 -0.125156 1.117292 35 6 0 -3.037307 -0.253115 1.652921 36 6 0 -4.095760 -0.094548 0.777089 37 6 0 -3.892316 0.172553 -0.573133 38 6 0 -2.628206 0.303913 -1.113147 39 1 0 -2.489711 0.525633 -2.167167 40 8 0 -5.107673 0.232275 -1.218303 41 6 0 -6.072990 0.285810 -0.162261 42 8 0 -5.444912 -0.209181 1.025674 43 1 0 -6.926074 -0.349204 -0.415037 44 1 0 -6.380496 1.331460 -0.002870 45 1 0 -3.201638 -0.472941 2.703138 46 1 0 -0.885429 -0.237862 1.770872 47 1 0 -0.190840 0.383258 -1.887298 48 1 0 2.287504 0.973671 -1.592997 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1824566 0.1403404 0.0845258 Standard basis: 6-31G(d) (6D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 888 primitive gaussians, 473 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2714.8411783470 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 473 RedAO= T EigKep= 3.46D-04 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-13362/179473/Gau-10091.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999861 0.001798 -0.000256 0.016563 Ang= 1.91 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1314.93434665 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0093 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 0.000248977 -0.000198561 -0.000775385 2 7 0.000472574 -0.001859367 -0.001390322 3 6 0.001497562 0.000468866 0.000353264 4 6 0.001075500 0.000353176 0.001205601 5 7 -0.001547677 -0.001325748 0.000982274 6 6 -0.001159752 0.002606114 -0.000053227 7 8 0.001018516 -0.000818003 0.000371470 8 6 0.001529942 -0.001391460 -0.001397236 9 1 -0.000529980 -0.000519130 -0.000656097 10 1 -0.001655661 0.000399990 -0.000658451 11 1 0.000616065 0.001280318 0.000279409 12 1 -0.000261514 0.000352272 0.000654297 13 1 -0.001174193 -0.001221919 -0.000285237 14 8 -0.001612871 0.001218022 0.000531130 15 6 -0.001196187 0.000221840 0.001619108 16 6 0.005286301 0.000578124 -0.005514183 17 6 -0.001041016 0.001218849 0.002874581 18 6 0.001334566 0.000284174 -0.001979432 19 1 -0.000170532 0.000489643 -0.000060908 20 1 0.000120940 -0.000200630 0.001097573 21 6 -0.004828656 -0.000929362 0.001910876 22 6 0.001624228 -0.003565759 -0.006314147 23 7 -0.004218896 0.000203348 0.009030999 24 1 0.000015833 0.000635728 -0.003285859 25 6 0.000968600 0.000914199 0.000818606 26 6 0.000122168 -0.000748544 -0.000859415 27 6 -0.001175724 -0.000657542 0.000337431 28 6 0.001383992 0.001609600 0.000459808 29 1 -0.000465800 0.000051801 0.000580638 30 1 0.000027306 0.000447779 0.000486324 31 1 0.000680132 0.000469238 -0.000139627 32 1 0.000456244 0.000043544 -0.000377185 33 6 0.002200211 -0.001992990 -0.000231040 34 6 0.000141405 0.001369814 -0.001607050 35 6 -0.000393429 -0.000071081 0.000783623 36 6 0.000574031 -0.001257968 -0.000174849 37 6 -0.000626124 0.000763305 -0.000766383 38 6 -0.001049199 0.000480360 0.000617183 39 1 0.000527387 -0.000320211 0.000048037 40 8 0.000564100 -0.000117345 0.000091373 41 6 -0.000105230 0.000103525 0.000346541 42 8 0.000341530 0.000469177 -0.000146488 43 1 0.000657810 0.000095868 -0.000575771 44 1 -0.000965606 -0.000384300 0.000265720 45 1 -0.000194091 0.000470053 -0.000340912 46 1 -0.000441191 0.000180922 0.000763964 47 1 0.000474117 0.000092401 0.001122038 48 1 0.000853293 -0.000292129 -0.000042668 ------------------------------------------------------------------- Cartesian Forces: Max 0.009030999 RMS 0.001581880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004824225 RMS 0.000735828 Search for a local minimum. Step number 14 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 13 14 DE= -9.33D-04 DEPred=-6.05D-04 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 3.56D-01 DXNew= 2.2936D+00 1.0689D+00 Trust test= 1.54D+00 RLast= 3.56D-01 DXMaxT set to 1.36D+00 ITU= 1 0 -1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00051 0.00238 0.00589 0.00626 0.00815 Eigenvalues --- 0.01108 0.01253 0.01290 0.01532 0.01720 Eigenvalues --- 0.01816 0.01901 0.02261 0.02570 0.02631 Eigenvalues --- 0.02744 0.02800 0.02807 0.02811 0.02816 Eigenvalues --- 0.02817 0.02820 0.02837 0.02858 0.02863 Eigenvalues --- 0.02864 0.02865 0.02866 0.02885 0.03052 Eigenvalues --- 0.03112 0.03279 0.03574 0.03684 0.03991 Eigenvalues --- 0.04730 0.05363 0.05830 0.06003 0.06226 Eigenvalues --- 0.06515 0.06660 0.07166 0.07550 0.07655 Eigenvalues --- 0.07779 0.08562 0.09268 0.10026 0.10901 Eigenvalues --- 0.11711 0.11940 0.11984 0.14416 0.15428 Eigenvalues --- 0.15892 0.15981 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16011 0.16056 0.16170 0.17834 Eigenvalues --- 0.18200 0.19785 0.20310 0.22000 0.22289 Eigenvalues --- 0.22404 0.22630 0.23377 0.23519 0.23589 Eigenvalues --- 0.23869 0.24341 0.24506 0.24599 0.24778 Eigenvalues --- 0.24928 0.25226 0.25425 0.25795 0.26463 Eigenvalues --- 0.27949 0.28812 0.29983 0.30661 0.31174 Eigenvalues --- 0.31668 0.31760 0.31780 0.31900 0.32094 Eigenvalues --- 0.32133 0.32141 0.32160 0.32248 0.32285 Eigenvalues --- 0.32574 0.32944 0.33250 0.33268 0.33306 Eigenvalues --- 0.33332 0.33360 0.33383 0.33481 0.35018 Eigenvalues --- 0.35868 0.37286 0.37681 0.38008 0.39308 Eigenvalues --- 0.43813 0.45550 0.46554 0.46998 0.48755 Eigenvalues --- 0.49497 0.49619 0.50909 0.51013 0.52724 Eigenvalues --- 0.53300 0.53432 0.55605 0.55886 0.56599 Eigenvalues --- 0.56792 0.56968 0.57273 0.58694 0.63096 Eigenvalues --- 0.73983 0.99875 1.00722 RFO step: Lambda=-1.37360560D-03 EMin= 5.06154230D-04 Quartic linear search produced a step of 0.91079. Iteration 1 RMS(Cart)= 0.08103674 RMS(Int)= 0.00212714 Iteration 2 RMS(Cart)= 0.00353062 RMS(Int)= 0.00023084 Iteration 3 RMS(Cart)= 0.00000815 RMS(Int)= 0.00023081 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79490 -0.00002 0.00271 0.00032 0.00272 2.79762 R2 2.89729 -0.00138 0.00144 -0.00907 -0.00747 2.88982 R3 2.91737 -0.00068 -0.00224 -0.00264 -0.00492 2.91246 R4 2.08039 -0.00079 0.00061 -0.00175 -0.00115 2.07924 R5 2.58354 0.00024 0.00065 0.00023 0.00050 2.58404 R6 2.81911 -0.00037 -0.00095 0.00385 0.00275 2.82186 R7 2.88704 -0.00052 0.00014 -0.00071 -0.00061 2.88643 R8 2.31005 0.00091 -0.00080 0.00115 0.00034 2.31039 R9 2.73811 0.00177 0.00115 0.00345 0.00475 2.74285 R10 2.08403 -0.00022 0.00143 -0.00109 0.00034 2.08436 R11 2.07293 -0.00163 -0.00041 -0.00401 -0.00442 2.06851 R12 2.56996 -0.00136 -0.00058 -0.00289 -0.00316 2.56680 R13 2.74819 0.00107 0.00194 0.00616 0.00810 2.75629 R14 2.31955 -0.00039 -0.00050 -0.00003 -0.00052 2.31903 R15 2.07523 -0.00071 0.00161 -0.00297 -0.00136 2.07387 R16 2.07932 -0.00172 -0.00197 -0.00485 -0.00682 2.07250 R17 2.06070 -0.00056 0.00315 -0.00296 0.00019 2.06089 R18 2.85138 0.00026 -0.00251 -0.00169 -0.00418 2.84720 R19 2.89028 -0.00087 0.00083 -0.00252 -0.00169 2.88859 R20 2.08516 -0.00037 -0.00017 -0.00150 -0.00167 2.08349 R21 2.59360 -0.00220 -0.00304 -0.00858 -0.01156 2.58204 R22 2.60505 0.00482 0.00769 0.01611 0.02381 2.62886 R23 2.82097 0.00167 0.00117 0.00453 0.00584 2.82682 R24 2.71911 0.00110 0.00386 0.00449 0.00828 2.72739 R25 2.08022 -0.00044 0.00078 -0.00125 -0.00047 2.07975 R26 2.07171 -0.00110 0.00132 -0.00326 -0.00194 2.06977 R27 2.70210 -0.00379 -0.00126 -0.01271 -0.01393 2.68817 R28 2.65825 -0.00159 -0.00072 -0.00451 -0.00523 2.65302 R29 2.61014 0.00338 0.00801 0.01194 0.02004 2.63018 R30 2.64336 -0.00138 -0.00186 -0.00390 -0.00575 2.63760 R31 1.91606 -0.00295 0.00124 -0.00755 -0.00630 1.90976 R32 2.62830 0.00009 -0.00072 0.00061 -0.00010 2.62820 R33 2.05567 -0.00058 0.00045 -0.00158 -0.00112 2.05454 R34 2.66573 -0.00150 -0.00060 -0.00315 -0.00375 2.66197 R35 2.05554 -0.00083 0.00072 -0.00215 -0.00143 2.05411 R36 2.62503 0.00026 -0.00128 0.00076 -0.00053 2.62451 R37 2.05516 -0.00066 0.00077 -0.00166 -0.00089 2.05426 R38 2.05634 -0.00074 0.00072 -0.00189 -0.00116 2.05517 R39 2.64899 -0.00165 -0.00272 -0.00608 -0.00878 2.64021 R40 2.65966 0.00053 0.00067 0.00305 0.00373 2.66338 R41 2.65132 0.00009 0.00000 0.00159 0.00160 2.65292 R42 2.05449 -0.00078 0.00065 -0.00198 -0.00133 2.05316 R43 2.61339 -0.00078 -0.00167 -0.00347 -0.00515 2.60825 R44 2.05128 -0.00060 0.00065 -0.00146 -0.00080 2.05047 R45 2.62925 0.00054 -0.00041 0.00195 0.00155 2.63081 R46 2.60148 -0.00010 0.00009 -0.00083 -0.00073 2.60075 R47 2.60949 -0.00062 -0.00095 -0.00282 -0.00378 2.60572 R48 2.60269 -0.00015 -0.00002 -0.00102 -0.00104 2.60165 R49 2.05216 -0.00050 0.00057 -0.00136 -0.00080 2.05136 R50 2.70563 -0.00012 -0.00025 -0.00057 -0.00084 2.70479 R51 2.70613 -0.00011 -0.00037 -0.00050 -0.00089 2.70524 R52 2.06568 -0.00088 0.00107 -0.00189 -0.00082 2.06486 R53 2.08157 -0.00087 0.00075 -0.00232 -0.00157 2.08000 A1 2.04951 -0.00025 -0.00259 -0.00252 -0.00574 2.04378 A2 1.94214 -0.00006 0.00025 0.00157 0.00160 1.94374 A3 1.86682 0.00016 -0.00113 0.00344 0.00262 1.86944 A4 1.90988 0.00043 0.00785 -0.00299 0.00569 1.91557 A5 1.82031 -0.00009 -0.00080 0.00238 0.00152 1.82183 A6 1.86165 -0.00021 -0.00435 -0.00157 -0.00614 1.85551 A7 2.13279 0.00089 -0.00516 0.00371 -0.00310 2.12970 A8 1.99265 0.00065 0.00867 0.00968 0.01782 2.01047 A9 2.12012 -0.00163 -0.01112 -0.01582 -0.02595 2.09416 A10 2.04360 -0.00074 -0.00579 0.00461 -0.00277 2.04083 A11 2.18668 -0.00101 -0.00352 -0.00607 -0.00886 2.17782 A12 2.05020 0.00178 0.00876 0.00322 0.01268 2.06288 A13 2.04208 -0.00079 -0.00796 -0.00262 -0.01150 2.03058 A14 1.87345 -0.00033 0.00304 -0.00243 0.00093 1.87438 A15 1.84803 -0.00004 0.00450 -0.00457 0.00012 1.84814 A16 1.92541 0.00097 -0.00190 0.00928 0.00749 1.93291 A17 1.90630 0.00030 0.00044 -0.00096 -0.00017 1.90612 A18 1.85900 -0.00010 0.00314 0.00108 0.00411 1.86310 A19 2.14362 0.00090 0.00063 0.00939 0.00932 2.15294 A20 2.03277 0.00173 0.00337 0.00606 0.00946 2.04223 A21 2.10197 -0.00262 -0.00039 -0.01682 -0.01723 2.08474 A22 2.06892 -0.00015 0.00019 0.00241 0.00181 2.07073 A23 2.05371 0.00081 0.00304 0.00162 0.00456 2.05827 A24 2.16029 -0.00064 -0.00289 -0.00332 -0.00628 2.15401 A25 1.93012 -0.00026 0.01101 -0.00876 0.00227 1.93238 A26 1.92641 -0.00052 -0.01554 0.00640 -0.00910 1.91731 A27 1.88232 0.00138 0.00413 0.00715 0.01128 1.89361 A28 1.88824 0.00057 0.00048 0.00798 0.00851 1.89676 A29 1.92386 -0.00104 -0.00596 -0.01076 -0.01675 1.90711 A30 1.91311 -0.00015 0.00572 -0.00217 0.00359 1.91669 A31 1.87509 -0.00052 -0.00157 0.00023 -0.00211 1.87298 A32 2.02244 -0.00041 -0.00846 -0.00842 -0.01676 2.00568 A33 1.87281 0.00019 0.00745 0.00205 0.00964 1.88244 A34 1.91142 0.00066 -0.00790 0.00495 -0.00294 1.90848 A35 1.90123 0.00025 0.00485 0.00338 0.00839 1.90962 A36 1.87801 -0.00014 0.00685 -0.00162 0.00521 1.88321 A37 2.22051 0.00052 0.00543 0.00469 0.00971 2.23022 A38 2.14235 -0.00033 -0.00585 -0.00556 -0.01119 2.13116 A39 1.92018 -0.00019 0.00068 0.00081 0.00158 1.92175 A40 2.11736 0.00015 -0.00118 0.00040 -0.00097 2.11639 A41 1.86763 0.00047 0.00132 0.00146 0.00276 1.87039 A42 2.29734 -0.00061 -0.00004 -0.00204 -0.00186 2.29548 A43 1.88488 -0.00048 -0.00244 -0.00362 -0.00651 1.87837 A44 1.91847 0.00011 0.00319 -0.00108 0.00229 1.92076 A45 1.87562 0.00012 0.00052 0.00217 0.00276 1.87837 A46 1.95595 0.00012 -0.00067 0.00179 0.00123 1.95718 A47 1.96201 0.00022 -0.00068 -0.00094 -0.00148 1.96054 A48 1.86536 -0.00008 0.00030 0.00175 0.00197 1.86733 A49 1.85770 0.00123 0.00095 0.00334 0.00424 1.86195 A50 2.35109 -0.00166 -0.00002 -0.00601 -0.00601 2.34508 A51 2.07434 0.00044 -0.00094 0.00271 0.00180 2.07613 A52 1.87632 0.00049 0.00011 0.00270 0.00290 1.87922 A53 2.13074 0.00039 0.00139 0.00116 0.00252 2.13326 A54 2.27587 -0.00087 -0.00151 -0.00377 -0.00533 2.27053 A55 1.90116 -0.00199 -0.00290 -0.00813 -0.01115 1.89001 A56 2.14044 0.00107 0.00233 0.00837 0.01045 2.15089 A57 2.16365 0.00111 0.00367 0.00993 0.01340 2.17705 A58 2.05192 0.00006 -0.00043 -0.00040 -0.00081 2.05110 A59 2.11765 -0.00016 -0.00071 -0.00110 -0.00182 2.11583 A60 2.11362 0.00009 0.00114 0.00150 0.00263 2.11625 A61 2.11690 -0.00045 -0.00058 -0.00109 -0.00167 2.11524 A62 2.08148 0.00036 0.00160 0.00206 0.00366 2.08514 A63 2.08478 0.00009 -0.00102 -0.00097 -0.00199 2.08280 A64 2.11488 -0.00049 0.00059 -0.00141 -0.00083 2.11406 A65 2.08116 0.00018 -0.00072 0.00009 -0.00062 2.08054 A66 2.08714 0.00031 0.00013 0.00133 0.00145 2.08859 A67 2.07744 0.00005 -0.00003 -0.00096 -0.00099 2.07645 A68 2.10286 -0.00004 -0.00005 0.00009 0.00004 2.10290 A69 2.10289 -0.00001 0.00008 0.00086 0.00094 2.10383 A70 2.09921 0.00020 -0.00142 0.00272 0.00127 2.10048 A71 2.08241 -0.00047 0.00082 -0.00342 -0.00263 2.07977 A72 2.09935 0.00026 0.00027 0.00036 0.00062 2.09997 A73 2.12565 0.00000 -0.00026 -0.00028 -0.00055 2.12510 A74 2.07466 0.00040 -0.00041 0.00382 0.00336 2.07803 A75 2.08268 -0.00040 0.00081 -0.00341 -0.00264 2.08004 A76 2.03947 0.00010 0.00043 0.00081 0.00124 2.04071 A77 2.12595 -0.00018 -0.00079 -0.00187 -0.00266 2.12329 A78 2.11774 0.00007 0.00034 0.00106 0.00140 2.11914 A79 2.12315 -0.00002 -0.00004 -0.00007 -0.00010 2.12304 A80 2.24743 0.00019 -0.00035 -0.00004 -0.00036 2.24707 A81 1.91190 -0.00018 0.00031 -0.00002 0.00024 1.91213 A82 2.13131 -0.00023 -0.00022 -0.00096 -0.00118 2.13013 A83 1.91122 -0.00013 0.00014 -0.00035 -0.00026 1.91096 A84 2.24017 0.00036 0.00001 0.00120 0.00123 2.24140 A85 2.04690 -0.00012 -0.00018 0.00024 0.00005 2.04695 A86 2.12334 -0.00012 -0.00089 -0.00272 -0.00361 2.11973 A87 2.11266 0.00024 0.00104 0.00240 0.00344 2.11610 A88 1.82457 0.00023 0.00048 0.00461 0.00496 1.82954 A89 1.87888 -0.00007 0.00076 0.00082 0.00145 1.88033 A90 1.91122 0.00002 0.00024 -0.00055 -0.00028 1.91094 A91 1.90757 0.00018 -0.00055 0.00263 0.00211 1.90967 A92 1.91061 0.00007 0.00044 -0.00008 0.00038 1.91100 A93 1.90766 0.00015 -0.00086 0.00229 0.00145 1.90911 A94 1.94664 -0.00034 0.00001 -0.00489 -0.00489 1.94175 A95 1.82478 0.00023 0.00044 0.00425 0.00456 1.82934 D1 0.04928 0.00036 0.03281 0.03329 0.06588 0.11516 D2 2.90326 -0.00025 0.00105 0.02163 0.02225 2.92551 D3 2.26891 0.00070 0.04198 0.02827 0.07046 2.33937 D4 -1.16029 0.00009 0.01022 0.01662 0.02683 -1.13347 D5 -1.98732 0.00051 0.03624 0.02924 0.06548 -1.92184 D6 0.86666 -0.00010 0.00448 0.01758 0.02185 0.88851 D7 0.08177 0.00031 0.02564 -0.02593 -0.00055 0.08121 D8 -3.03572 -0.00044 0.01373 -0.05775 -0.04431 -3.08003 D9 -2.15340 0.00021 0.02018 -0.02320 -0.00321 -2.15660 D10 1.01230 -0.00055 0.00827 -0.05502 -0.04697 0.96533 D11 2.14346 0.00030 0.02215 -0.02129 0.00060 2.14405 D12 -0.97403 -0.00045 0.01024 -0.05311 -0.04316 -1.01719 D13 0.88416 -0.00017 0.00522 0.00831 0.01365 0.89781 D14 -1.25457 -0.00009 0.00563 0.00909 0.01488 -1.23969 D15 3.00474 -0.00012 0.00331 0.00637 0.00977 3.01451 D16 -3.10537 -0.00020 0.00841 0.00371 0.01195 -3.09342 D17 1.03909 -0.00012 0.00882 0.00449 0.01318 1.05227 D18 -0.98479 -0.00014 0.00651 0.00178 0.00807 -0.97672 D19 -1.14596 -0.00021 0.00899 0.00428 0.01326 -1.13271 D20 2.99850 -0.00013 0.00939 0.00506 0.01448 3.01298 D21 0.97462 -0.00015 0.00708 0.00234 0.00938 0.98399 D22 -0.31788 -0.00074 -0.07731 -0.00271 -0.07984 -0.39772 D23 2.90502 -0.00120 -0.06899 -0.02933 -0.09803 2.80698 D24 3.13201 -0.00050 -0.04614 0.00537 -0.04146 3.09054 D25 0.07172 -0.00096 -0.03783 -0.02126 -0.05966 0.01206 D26 0.71371 -0.00044 -0.02450 -0.03108 -0.05552 0.65819 D27 2.85676 -0.00026 -0.04207 -0.03022 -0.07216 2.78459 D28 -1.32838 -0.00056 -0.03314 -0.03619 -0.06921 -1.39759 D29 -2.71318 -0.00058 -0.05507 -0.03911 -0.09421 -2.80739 D30 -0.57013 -0.00041 -0.07263 -0.03824 -0.11085 -0.68098 D31 1.52792 -0.00071 -0.06370 -0.04421 -0.10790 1.42002 D32 0.46720 0.00007 0.06704 -0.03924 0.02753 0.49473 D33 -1.70692 -0.00037 0.07289 -0.04772 0.02512 -1.68180 D34 2.59566 -0.00009 0.06593 -0.04575 0.01998 2.61563 D35 -2.74917 0.00037 0.05893 -0.01521 0.04351 -2.70566 D36 1.35989 -0.00007 0.06478 -0.02368 0.04110 1.40099 D37 -0.62072 0.00021 0.05781 -0.02171 0.03596 -0.58476 D38 -0.35601 0.00016 -0.01027 0.04640 0.03627 -0.31974 D39 2.89076 0.00019 -0.04356 0.06231 0.01859 2.90935 D40 1.79165 -0.00009 -0.01395 0.04893 0.03496 1.82661 D41 -1.24477 -0.00005 -0.04725 0.06485 0.01728 -1.22749 D42 -2.45388 0.00053 -0.01099 0.05504 0.04421 -2.40966 D43 0.79289 0.00056 -0.04428 0.07095 0.02653 0.81942 D44 0.08534 -0.00051 -0.03382 -0.01325 -0.04710 0.03824 D45 -3.08194 0.00031 -0.02099 0.02073 -0.00061 -3.08255 D46 3.11772 -0.00028 0.00105 -0.02836 -0.02740 3.09031 D47 -0.04956 0.00054 0.01388 0.00562 0.01909 -0.03047 D48 -1.18229 0.00008 -0.03471 0.07500 0.04028 -1.14201 D49 0.90657 0.00028 -0.03693 0.08344 0.04646 0.95303 D50 2.99608 0.00064 -0.03648 0.08891 0.05236 3.04845 D51 2.06180 -0.00011 -0.06724 0.08886 0.02170 2.08350 D52 -2.13252 0.00009 -0.06946 0.09731 0.02788 -2.10465 D53 -0.04301 0.00045 -0.06901 0.10277 0.03378 -0.00923 D54 -0.12059 0.00040 0.02489 0.02371 0.04867 -0.07192 D55 3.04141 0.00020 0.01176 0.02786 0.03964 3.08105 D56 -2.33071 0.00083 0.04186 0.03082 0.07273 -2.25799 D57 0.83129 0.00063 0.02873 0.03497 0.06370 0.89499 D58 1.90282 0.00048 0.03529 0.02799 0.06327 1.96609 D59 -1.21837 0.00028 0.02216 0.03214 0.05424 -1.16412 D60 -1.15558 0.00011 0.04302 -0.00944 0.03370 -1.12188 D61 2.05725 0.00024 0.04869 -0.00403 0.04478 2.10203 D62 0.96821 -0.00034 0.02835 -0.01127 0.01695 0.98516 D63 -2.10214 -0.00021 0.03403 -0.00586 0.02803 -2.07411 D64 3.03237 0.00024 0.03377 -0.00542 0.02836 3.06073 D65 -0.03798 0.00036 0.03944 -0.00001 0.03944 0.00145 D66 -0.06025 0.00010 -0.00731 0.00330 -0.00415 -0.06440 D67 3.12102 -0.00002 -0.00970 0.00735 -0.00250 3.11851 D68 3.06307 0.00028 0.00432 -0.00049 0.00385 3.06693 D69 -0.03884 0.00015 0.00193 0.00356 0.00550 -0.03335 D70 -3.10075 -0.00005 0.00850 -0.00711 0.00134 -3.09941 D71 -0.35914 0.00062 0.01672 0.01953 0.03619 -0.32295 D72 0.05813 -0.00023 -0.00274 -0.00365 -0.00637 0.05177 D73 2.79974 0.00045 0.00548 0.02299 0.02848 2.82822 D74 -0.31525 -0.00034 -0.00950 -0.01952 -0.02911 -0.34435 D75 1.80035 -0.00045 -0.00758 -0.02218 -0.02984 1.77051 D76 -2.38139 -0.00032 -0.00816 -0.01930 -0.02746 -2.40885 D77 2.77558 -0.00015 -0.00641 -0.02459 -0.03108 2.74450 D78 -1.39201 -0.00026 -0.00449 -0.02725 -0.03182 -1.42382 D79 0.70944 -0.00012 -0.00507 -0.02437 -0.02943 0.68001 D80 0.00593 -0.00009 -0.00055 -0.00242 -0.00298 0.00295 D81 3.13581 0.00006 -0.00101 0.00220 0.00116 3.13697 D82 -3.09031 -0.00026 -0.00326 0.00212 -0.00115 -3.09147 D83 0.03957 -0.00011 -0.00372 0.00673 0.00299 0.04256 D84 0.02854 0.00003 -0.00099 0.00054 -0.00047 0.02807 D85 -3.13499 0.00009 -0.00123 0.00467 0.00342 -3.13157 D86 -3.10355 -0.00007 -0.00062 -0.00313 -0.00379 -3.10734 D87 0.01610 -0.00001 -0.00086 0.00099 0.00011 0.01621 D88 3.13750 -0.00012 0.00108 -0.00381 -0.00270 3.13480 D89 -0.00242 -0.00008 0.00163 -0.00237 -0.00072 -0.00314 D90 -0.01692 0.00004 0.00059 0.00124 0.00184 -0.01508 D91 3.12635 0.00008 0.00113 0.00268 0.00382 3.13016 D92 -0.05275 0.00015 0.00233 0.00196 0.00427 -0.04848 D93 -2.78785 -0.00051 -0.00561 -0.02459 -0.03027 -2.81812 D94 3.11325 0.00006 0.00255 -0.00272 -0.00019 3.11307 D95 0.37815 -0.00060 -0.00539 -0.02928 -0.03473 0.34342 D96 -0.00301 -0.00003 0.00049 -0.00265 -0.00214 -0.00515 D97 3.13999 -0.00002 0.00060 -0.00121 -0.00060 3.13938 D98 3.11110 0.00007 0.00023 0.00263 0.00286 3.11396 D99 -0.02909 0.00008 0.00033 0.00407 0.00440 -0.02469 D100 -0.00903 0.00004 0.00013 0.00217 0.00230 -0.00673 D101 3.13855 0.00001 0.00018 0.00155 0.00172 3.14027 D102 3.13116 0.00003 0.00003 0.00073 0.00076 3.13192 D103 -0.00444 0.00000 0.00007 0.00011 0.00018 -0.00427 D104 0.00802 -0.00001 -0.00040 -0.00003 -0.00044 0.00758 D105 -3.13135 -0.00005 -0.00064 -0.00179 -0.00243 -3.13378 D106 -3.13958 0.00001 -0.00043 0.00061 0.00017 -3.13941 D107 0.00424 -0.00003 -0.00067 -0.00116 -0.00183 0.00241 D108 0.00543 -0.00004 0.00003 -0.00175 -0.00172 0.00371 D109 -3.13783 -0.00008 -0.00052 -0.00319 -0.00370 -3.14153 D110 -3.13839 0.00000 0.00027 0.00002 0.00028 -3.13811 D111 0.00153 -0.00004 -0.00028 -0.00142 -0.00170 -0.00017 D112 -3.10622 0.00023 0.00573 0.00936 0.01511 -3.09111 D113 0.05664 0.00002 -0.00055 0.00195 0.00139 0.05804 D114 -0.03656 0.00007 0.00002 0.00375 0.00376 -0.03280 D115 3.12630 -0.00013 -0.00626 -0.00367 -0.00995 3.11635 D116 3.10293 -0.00018 -0.00591 -0.00695 -0.01287 3.09005 D117 -0.06413 -0.00023 -0.00730 -0.01050 -0.01780 -0.08193 D118 0.03258 -0.00005 -0.00017 -0.00164 -0.00182 0.03076 D119 -3.13448 -0.00010 -0.00156 -0.00519 -0.00674 -3.14123 D120 0.01673 -0.00006 -0.00004 -0.00347 -0.00351 0.01322 D121 -3.13205 -0.00008 -0.00215 -0.00361 -0.00575 -3.13780 D122 3.13696 0.00016 0.00625 0.00406 0.01029 -3.13593 D123 -0.01182 0.00014 0.00414 0.00392 0.00806 -0.00377 D124 0.00555 0.00003 0.00024 0.00132 0.00156 0.00710 D125 3.10208 -0.00004 -0.00241 -0.00263 -0.00504 3.09704 D126 -3.12889 0.00004 0.00234 0.00147 0.00380 -3.12509 D127 -0.03236 -0.00002 -0.00031 -0.00248 -0.00279 -0.03515 D128 -0.00834 0.00000 -0.00042 0.00066 0.00023 -0.00811 D129 3.10250 -0.00003 -0.00289 -0.00286 -0.00573 3.09677 D130 -3.11266 0.00004 0.00179 0.00392 0.00570 -3.10695 D131 -0.00182 0.00001 -0.00067 0.00041 -0.00027 -0.00208 D132 2.96810 0.00016 0.00599 0.01657 0.02257 2.99067 D133 -0.21419 0.00011 0.00359 0.01300 0.01661 -0.19758 D134 -0.01092 0.00002 0.00039 -0.00047 -0.00008 -0.01099 D135 -3.12721 0.00008 0.00180 0.00314 0.00494 -3.12227 D136 -3.11554 0.00007 0.00335 0.00380 0.00715 -3.10840 D137 0.05135 0.00013 0.00475 0.00740 0.01217 0.06352 D138 0.21702 -0.00013 -0.00256 -0.01360 -0.01618 0.20084 D139 -2.95779 -0.00017 -0.00522 -0.01745 -0.02269 -2.98048 D140 -0.34916 0.00020 0.00473 0.02193 0.02667 -0.32249 D141 -2.42494 0.00014 0.00364 0.02187 0.02552 -2.39942 D142 1.72106 0.00044 0.00383 0.02659 0.03041 1.75147 D143 0.34813 -0.00019 -0.00515 -0.02177 -0.02692 0.32121 D144 2.42430 -0.00016 -0.00418 -0.02200 -0.02620 2.39810 D145 -1.72202 -0.00045 -0.00445 -0.02665 -0.03108 -1.75310 Item Value Threshold Converged? Maximum Force 0.004824 0.000450 NO RMS Force 0.000736 0.000300 NO Maximum Displacement 0.520397 0.001800 NO RMS Displacement 0.081529 0.001200 NO Predicted change in Energy=-1.180175D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.227781 -0.201085 0.001643 2 7 0 0.216493 0.042705 1.461826 3 6 0 1.205142 0.751572 2.086251 4 6 0 2.555619 0.827609 1.376692 5 7 0 2.528366 0.735326 -0.071571 6 6 0 1.473213 0.239567 -0.768588 7 8 0 1.472096 0.105341 -1.988403 8 6 0 3.748893 1.100615 -0.781704 9 1 0 3.970524 2.167286 -0.649490 10 1 0 4.593112 0.516125 -0.396403 11 1 0 3.607746 0.891160 -1.842630 12 1 0 3.198567 0.041063 1.806307 13 1 0 2.993774 1.787375 1.668295 14 8 0 1.102324 1.268541 3.189401 15 6 0 -1.110133 -0.130892 2.124969 16 6 0 -1.791834 -1.301043 1.464589 17 6 0 -1.352365 -2.032813 0.397673 18 6 0 -0.092722 -1.672909 -0.324438 19 1 0 0.751008 -2.316444 -0.032536 20 1 0 -0.197819 -1.756422 -1.411456 21 6 0 -2.333354 -3.063213 0.154825 22 6 0 -3.357658 -2.888976 1.126419 23 7 0 -3.025464 -1.777827 1.895959 24 1 0 -3.410675 -1.572635 2.807452 25 6 0 -4.470839 -3.728336 1.193130 26 6 0 -4.556719 -4.757104 0.261177 27 6 0 -3.560927 -4.939186 -0.718393 28 6 0 -2.454243 -4.102446 -0.781318 29 1 0 -1.691118 -4.251675 -1.541673 30 1 0 -3.664278 -5.749505 -1.435624 31 1 0 -5.409726 -5.430422 0.285013 32 1 0 -5.243311 -3.581494 1.943974 33 6 0 -1.049881 -0.365670 3.634205 34 6 0 -0.444117 -1.515911 4.146053 35 6 0 -0.424727 -1.790661 5.522635 36 6 0 -1.047120 -0.878637 6.350802 37 6 0 -1.673460 0.257580 5.845996 38 6 0 -1.699494 0.540214 4.496638 39 1 0 -2.176366 1.439214 4.118781 40 8 0 -2.257242 0.957129 6.878091 41 6 0 -1.735822 0.356983 8.068303 42 8 0 -1.214405 -0.928822 7.715935 43 1 0 -2.539900 0.236781 8.798336 44 1 0 -0.923941 0.983280 8.468447 45 1 0 0.049253 -2.682783 5.918644 46 1 0 0.030379 -2.212271 3.460208 47 1 0 -1.699063 0.784142 1.947606 48 1 0 -0.587769 0.396342 -0.432626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.480437 0.000000 3 C 2.491662 1.367415 0.000000 4 C 2.892715 2.468771 1.527431 0.000000 5 N 2.484937 2.859333 2.531281 1.451456 0.000000 6 C 1.529225 2.567653 2.912750 2.473786 1.358291 7 O 2.366960 3.672130 4.134209 3.608262 2.277461 8 C 3.834877 4.316300 3.849372 2.481352 1.458565 9 H 4.476749 4.802525 4.139549 2.811068 2.112894 10 H 4.441727 4.778277 4.206822 2.718872 2.101604 11 H 4.002313 4.810396 4.607397 3.387484 2.079903 12 H 3.484395 3.001905 2.134698 1.102998 2.111302 13 H 3.792416 3.286304 2.108740 1.094607 2.085797 14 O 3.617516 2.296058 1.222607 2.364826 3.598868 15 C 2.510669 1.493263 2.478052 3.862174 4.337488 16 C 2.725612 2.416411 3.685316 4.841408 5.017042 17 C 2.451311 2.810963 4.140644 4.940934 4.789870 18 C 1.541206 2.495934 3.657045 4.019968 3.568422 19 H 2.179375 2.843309 3.756090 3.889423 3.531830 20 H 2.144075 3.415299 4.526841 4.693869 3.928891 21 C 3.843781 4.225719 5.550130 6.366593 6.173854 22 C 4.620092 4.634847 5.915573 6.988740 7.015413 23 N 4.081440 3.743407 4.932757 6.181135 6.405633 24 H 4.795005 4.192419 5.218029 6.588240 6.991971 25 C 5.994845 6.021963 7.285876 8.376243 8.397179 26 C 6.611816 6.874830 8.177741 9.111463 8.970838 27 C 6.109203 6.621292 7.935122 8.663570 8.348530 28 C 4.798635 5.417269 6.721274 7.352630 6.980985 29 H 4.740388 5.576889 6.825147 7.235382 6.695926 30 H 6.928119 7.550186 8.853183 9.479171 9.069868 31 H 7.694658 7.936899 9.231359 10.188299 10.057679 32 H 6.718084 6.570901 7.770343 8.976932 9.115717 33 C 3.854220 2.547490 2.954576 4.418135 5.267715 34 C 4.399585 3.173447 3.479126 4.707427 5.629572 35 C 5.782203 4.501396 4.574730 5.738175 6.811498 36 C 6.511241 5.132999 5.090841 6.374384 7.525679 37 C 6.162917 4.779021 4.760888 6.179379 7.273320 38 C 4.946604 3.623342 3.780416 5.284189 6.227471 39 H 5.041957 3.838675 4.004825 5.503163 6.339481 40 O 7.402860 6.024240 5.915411 7.310664 8.440915 41 C 8.320948 6.896074 6.677568 7.963392 9.196955 42 O 7.881611 6.488853 6.353839 7.581829 8.799032 43 H 9.232204 7.839626 7.703404 9.021873 10.227957 44 H 8.626468 7.160867 6.731947 7.900922 9.214761 45 H 6.418846 5.226804 5.274287 6.263709 7.328857 46 H 4.005684 3.018789 3.471626 4.467521 5.234666 47 H 2.910356 2.110703 2.907694 4.293035 4.685148 48 H 1.100287 2.088264 3.112147 3.652467 3.155245 6 7 8 9 10 6 C 0.000000 7 O 1.227178 0.000000 8 C 2.433165 2.762335 0.000000 9 H 3.157032 3.505203 1.097446 0.000000 10 H 3.154168 3.527598 1.096719 1.782695 0.000000 11 H 2.476767 2.280298 1.090577 1.784290 1.789741 12 H 3.105854 4.169491 2.850142 3.338815 2.649975 13 H 3.262854 4.303043 2.654117 2.543718 2.904641 14 O 4.106339 5.319719 4.775165 4.875592 5.060605 15 C 3.896613 4.862463 5.794437 6.228349 6.269207 16 C 4.245125 4.955230 6.443093 7.050064 6.894412 17 C 3.808906 4.271141 6.101814 6.860797 6.517387 18 C 2.511372 2.894755 4.760203 5.600244 5.172435 19 H 2.756183 3.195376 4.607044 5.554255 4.787234 20 H 2.681343 2.566641 4.912818 5.775047 5.398872 21 C 5.123573 5.395796 7.430227 8.230670 7.816101 22 C 6.059385 6.480322 8.370235 9.078651 8.782280 23 N 5.604265 6.233991 7.832447 8.425383 8.280087 24 H 6.318583 7.046792 8.443205 8.967695 8.870637 25 C 7.411096 7.754851 9.735642 10.459934 10.133966 26 C 7.898558 8.065395 10.216832 11.022267 10.581057 27 C 7.222505 7.238198 9.482441 10.355166 9.815928 28 C 5.854754 5.880362 8.096341 8.978003 8.434723 29 H 5.548145 5.402692 7.669308 8.605420 7.970891 30 H 7.918822 7.808145 10.114686 11.026505 10.417418 31 H 8.979627 9.119900 11.299232 12.107335 11.656866 32 H 8.189639 8.611215 10.498151 11.165540 10.909768 33 C 5.110469 6.180286 6.684196 7.068973 6.990474 34 C 5.559816 6.628113 6.979279 7.486804 7.080731 35 C 6.877753 7.975491 8.094644 8.548609 8.095368 36 C 7.634669 8.766812 8.819967 9.135562 8.904063 37 C 7.324929 8.443666 8.604593 8.814356 8.848972 38 C 6.154596 7.232140 7.606567 7.828097 7.971155 39 H 6.216506 7.237969 7.696629 7.813499 8.189311 40 O 8.538319 9.656512 9.734819 9.844492 10.002005 41 C 9.402251 10.558948 10.438280 10.575419 10.570334 42 O 8.976388 10.122300 10.048025 10.317447 10.080930 43 H 10.374541 11.509436 11.492270 11.635028 11.640494 44 H 9.571952 10.763711 10.364094 10.416066 10.451874 45 H 7.435513 8.504087 8.537921 9.057589 8.411865 46 H 5.096665 6.094032 6.541894 7.182958 6.567809 47 H 4.211603 5.099920 6.101599 6.387661 6.719946 48 H 2.094062 2.597724 4.407323 4.895030 5.182392 11 12 13 14 15 11 H 0.000000 12 H 3.768930 0.000000 13 H 3.675155 1.763688 0.000000 14 O 5.633906 2.795333 2.482043 0.000000 15 C 6.248586 4.323889 4.553061 2.826021 0.000000 16 C 6.700666 5.179007 5.699287 4.237202 1.506675 17 C 6.178291 5.195786 5.924293 4.971738 2.580606 18 C 4.751087 4.279060 5.046882 4.735750 3.067986 19 H 4.661129 3.863900 4.976360 4.832847 3.591004 20 H 4.655956 5.012024 5.677115 5.657620 3.997621 21 C 7.411043 6.554850 7.361868 6.306871 3.738481 22 C 8.462951 7.213284 7.905858 6.436791 3.695334 23 N 8.068459 6.484980 6.999552 5.290745 2.536402 24 H 8.772217 6.876655 7.321497 5.346524 2.799445 25 C 9.788724 8.567621 9.293509 7.746872 5.010416 26 C 10.148270 9.249556 10.090597 8.769701 6.062550 27 C 9.308422 8.767425 9.690564 8.692102 6.100065 28 C 7.925288 7.471193 8.388771 7.567250 5.101605 29 H 7.390351 7.317485 8.289888 7.788399 5.546410 30 H 9.856289 9.546697 10.524664 9.662521 7.125327 31 H 11.216242 10.312817 11.163731 9.783577 7.068023 32 H 10.615282 9.187337 9.836174 8.083378 5.387259 33 C 7.298551 4.642839 4.985133 2.738701 1.528576 34 C 7.620756 4.600840 5.373089 3.325633 2.539022 35 C 8.814768 5.504050 6.272514 4.139394 3.843013 36 C 9.588133 6.286823 6.735155 4.384625 4.291941 37 C 9.349200 6.332662 6.447987 3.972973 3.783422 38 C 8.275040 5.610529 5.619760 3.176399 2.534273 39 H 8.324347 6.016001 5.732055 3.412138 2.752702 40 O 10.509682 7.505200 7.443417 4.999009 5.009173 41 C 11.272340 7.978759 8.085493 5.717490 5.996059 42 O 10.859634 7.438998 7.852417 5.539417 5.648580 43 H 12.306580 9.047473 9.157695 6.766866 6.834708 44 H 11.263348 7.890942 7.889051 5.661754 6.443273 45 H 9.255988 5.852250 6.835056 4.916369 4.716809 46 H 7.109777 4.224963 5.290542 3.652185 2.723191 47 H 6.522237 4.955694 4.806996 3.102331 1.102535 48 H 4.453685 4.413092 4.379075 4.090993 2.663106 16 17 18 19 20 16 C 0.000000 17 C 1.366356 0.000000 18 C 2.495172 1.495886 0.000000 19 H 3.120651 2.165572 1.100556 0.000000 20 H 3.319622 2.163867 1.095275 1.765026 0.000000 21 C 2.261409 1.443274 2.680125 3.179002 2.953210 22 C 2.255592 2.298975 3.774071 4.307215 4.208096 23 N 1.391132 2.260340 3.679966 4.274452 4.351440 24 H 2.120776 3.202411 4.563727 5.092974 5.306167 25 C 3.625260 3.637640 5.069092 5.546474 5.378756 26 C 4.586628 4.208121 5.457332 5.849364 5.549937 27 C 4.596867 3.817114 4.780399 5.093325 4.681968 28 C 3.651129 2.624412 3.418796 3.744877 3.315471 29 H 4.213548 2.966339 3.269031 3.462166 2.910874 30 H 5.630817 4.745495 5.532575 5.766222 5.287876 31 H 5.615365 5.293262 6.539180 6.910307 6.598505 32 H 4.164488 4.464181 5.942806 6.437297 6.328253 33 C 2.476419 3.653217 4.277369 4.526997 5.302726 34 C 3.008780 3.891331 4.487028 4.419252 5.568162 35 C 4.310040 5.213865 5.857675 5.702519 6.937887 36 C 4.960655 6.071658 6.789740 6.785835 7.857765 37 C 4.651885 5.918886 6.655807 6.860085 7.674916 38 C 3.548531 4.852059 5.542779 5.888876 6.514226 39 H 3.834267 5.155636 5.811117 6.317271 6.686573 40 O 5.884042 7.194051 7.967351 8.217214 8.962209 41 C 6.808907 8.043427 8.789672 8.885669 9.833502 42 O 6.288982 7.402350 8.152266 8.113393 9.221043 43 H 7.530494 8.782507 9.636420 9.763878 10.662929 44 H 7.417911 8.626573 9.222857 9.271480 10.278410 45 H 5.013722 5.733072 6.325826 6.003599 7.392534 46 H 2.851892 3.365011 3.824867 3.567830 4.898263 47 H 2.142407 3.233841 3.712090 4.420118 4.471186 48 H 2.816081 2.678581 2.130393 3.051492 2.396782 21 22 23 24 25 21 C 0.000000 22 C 1.422516 0.000000 23 N 2.272175 1.391832 0.000000 24 H 3.227828 2.135752 1.010599 0.000000 25 C 2.467652 1.395760 2.527363 2.894311 0.000000 26 C 2.797129 2.382498 3.727378 4.235302 1.390782 27 C 2.405976 2.765504 4.137118 4.877277 2.438855 28 C 1.403917 2.434775 3.591373 4.493771 2.846939 29 H 2.168643 3.428268 4.440464 5.389714 3.934447 30 H 3.393678 3.852364 5.223194 5.959384 3.412625 31 H 3.883902 3.373114 4.649871 5.024085 2.145526 32 H 3.455071 2.168793 2.859084 2.853009 1.087218 33 C 4.585861 4.240507 2.986405 2.777342 5.382316 34 C 4.679024 4.415000 3.434367 3.255078 5.461600 35 C 5.837434 5.397694 4.462822 4.041737 6.234599 36 C 6.694543 6.055925 4.956613 4.315478 6.815000 37 C 6.622125 5.917072 4.644737 3.949727 6.735133 38 C 5.677834 5.085983 3.727605 3.200877 6.067457 39 H 6.000787 5.392857 4.001407 3.509178 6.366130 40 O 7.833981 7.006082 5.735137 4.929525 7.692359 41 C 8.641638 7.833030 6.657208 5.848513 8.452109 42 O 7.935872 7.201213 6.154094 5.415838 7.809522 43 H 9.254345 8.324506 7.206749 6.318459 8.791464 44 H 9.352907 8.650013 7.432208 6.690546 9.365365 45 H 6.248452 5.883450 5.143425 4.783622 6.622303 46 H 4.151733 4.169328 3.460317 3.560347 5.262989 47 H 4.291682 4.113038 2.885428 3.036996 5.349247 48 H 3.919271 4.571238 4.011443 4.726920 5.893580 26 27 28 29 30 26 C 0.000000 27 C 1.408656 0.000000 28 C 2.436346 1.388829 0.000000 29 H 3.423068 2.155608 1.087551 0.000000 30 H 2.158806 1.087069 2.145951 2.479537 0.000000 31 H 1.086990 2.160138 3.411080 4.307467 2.471638 32 H 2.164550 3.429569 3.934147 5.021648 4.314545 33 C 6.554382 6.794668 5.952526 6.503994 7.843718 34 C 6.520053 6.715367 5.916905 6.433479 7.710245 35 C 7.318203 7.661553 7.014493 7.587146 8.636232 36 C 8.027660 8.531167 7.952363 8.607165 9.550042 37 C 8.040549 8.582546 7.971244 8.655134 9.647300 38 C 7.359650 7.790077 7.069707 7.708662 8.866379 39 H 7.677340 8.123992 7.402579 8.041295 9.205595 40 O 9.040112 9.704262 9.181757 9.916883 10.773883 41 C 9.750003 10.420482 9.935715 10.658019 11.460051 42 O 9.022208 9.629490 9.154911 9.847432 10.629765 43 H 10.094035 10.881235 10.516939 11.304090 11.909399 44 H 10.654031 11.243991 10.666049 11.322360 12.285376 45 H 7.584505 7.885113 7.291942 7.819632 8.790924 46 H 6.144220 6.147703 5.266559 5.669350 7.080373 47 H 6.458766 6.582597 5.647660 6.126548 7.615567 48 H 6.541554 6.114670 4.883073 4.904225 6.945671 31 32 33 34 35 31 H 0.000000 32 H 2.489655 0.000000 33 C 7.475095 5.548266 0.000000 34 C 7.408664 5.669924 1.397137 0.000000 35 C 8.095108 6.263597 2.446954 1.403866 0.000000 36 C 8.748993 6.658347 2.764605 2.372898 1.380225 37 C 8.788491 6.535142 2.381031 2.747063 2.420576 38 C 8.194638 6.005264 1.409402 2.434446 2.847926 39 H 8.505545 6.272434 2.182061 3.425520 3.933337 40 O 9.706063 7.339020 3.705444 4.106991 3.570116 41 C 10.371655 8.082170 4.544663 4.534343 3.579353 42 O 9.647991 7.522253 4.123679 3.698928 2.485341 43 H 10.622136 8.298791 5.408452 5.395180 4.394849 44 H 11.323712 9.058856 5.020501 5.015902 4.076981 45 H 8.311905 6.679589 3.434497 2.178780 1.085063 46 H 7.073408 5.655575 2.146432 1.086485 2.153714 47 H 7.426577 5.623209 2.141990 3.420278 4.586325 48 H 7.597201 6.568521 4.163331 4.964036 6.346235 36 37 38 39 40 36 C 0.000000 37 C 1.392164 0.000000 38 C 2.424181 1.378886 0.000000 39 H 3.410212 2.152311 1.085534 0.000000 40 O 2.261076 1.376732 2.481174 2.802274 0.000000 41 C 2.225056 2.225403 3.576546 4.118740 1.431313 42 O 1.376260 2.261626 3.571730 4.412763 2.312208 43 H 3.076194 3.076924 4.393513 4.845228 2.070299 44 H 2.822469 2.822353 4.071003 4.549290 2.075478 45 H 2.154934 3.408629 3.932929 5.018341 4.414683 46 H 3.360821 3.833434 3.412158 4.317034 5.192325 47 H 4.751631 3.933874 2.560676 2.317528 4.964994 48 H 6.917476 6.373309 5.055123 4.932193 7.519854 41 42 43 44 45 41 C 0.000000 42 O 1.431549 0.000000 43 H 1.092675 2.070546 0.000000 44 H 1.100688 2.075278 1.810362 0.000000 45 H 4.128887 2.811311 4.849763 4.570408 0.000000 46 H 5.563728 4.616053 6.410913 6.017037 2.503127 47 H 6.135694 6.036783 6.923807 6.569767 5.553856 48 H 8.578191 8.279359 9.436468 8.926736 7.086991 46 47 48 46 H 0.000000 47 H 3.775900 0.000000 48 H 4.726640 2.655347 0.000000 Stoichiometry C22H19N3O4 Framework group C1[X(C22H19N3O4)] Deg. of freedom 138 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.204855 1.175473 -0.493810 2 7 0 0.748384 1.373960 -0.317775 3 6 0 0.206825 2.609408 -0.093711 4 6 0 1.131871 3.674347 0.492157 5 7 0 2.543588 3.542757 0.181571 6 6 0 3.106342 2.388714 -0.261653 7 8 0 4.309158 2.258854 -0.467416 8 6 0 3.395250 4.691079 0.470427 9 1 0 3.125342 5.544207 -0.164955 10 1 0 3.280368 4.985187 1.520710 11 1 0 4.431196 4.411091 0.276049 12 1 0 0.971330 3.686421 1.583343 13 1 0 0.766517 4.632388 0.108964 14 8 0 -0.968295 2.897931 -0.268690 15 6 0 -0.110549 0.263808 -0.827314 16 6 0 0.602289 -1.028997 -0.526338 17 6 0 1.842031 -1.192844 0.024227 18 6 0 2.713499 -0.018188 0.337919 19 1 0 2.699019 0.234698 1.408929 20 1 0 3.759758 -0.191317 0.064064 21 6 0 2.071173 -2.612874 0.142754 22 6 0 0.910443 -3.257787 -0.367485 23 7 0 0.037000 -2.268233 -0.809162 24 1 0 -0.951781 -2.402482 -0.969162 25 6 0 0.782665 -4.647403 -0.395523 26 6 0 1.844969 -5.400400 0.093129 27 6 0 3.009448 -4.782756 0.589936 28 6 0 3.132804 -3.399680 0.616947 29 1 0 4.036213 -2.932851 1.002548 30 1 0 3.823246 -5.402810 0.957339 31 1 0 1.778626 -6.485348 0.087490 32 1 0 -0.112878 -5.123303 -0.787398 33 6 0 -1.518883 0.215358 -0.235037 34 6 0 -1.703393 -0.029265 1.128087 35 6 0 -2.984155 -0.139389 1.692323 36 6 0 -4.058029 -0.010798 0.834839 37 6 0 -3.881757 0.209294 -0.528469 38 6 0 -2.629922 0.320275 -1.095850 39 1 0 -2.507819 0.509622 -2.157745 40 8 0 -5.109180 0.240071 -1.151267 41 6 0 -6.060153 0.304023 -0.083456 42 8 0 -5.401111 -0.122778 1.113556 43 1 0 -6.895559 -0.366592 -0.298655 44 1 0 -6.403521 1.342587 0.039006 45 1 0 -3.125539 -0.325949 2.751836 46 1 0 -0.831825 -0.129926 1.768934 47 1 0 -0.206032 0.384060 -1.919104 48 1 0 2.370227 0.909945 -1.548694 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1819770 0.1413604 0.0849117 Standard basis: 6-31G(d) (6D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 888 primitive gaussians, 473 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2716.6629023098 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 473 RedAO= T EigKep= 3.45D-04 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-13362/179473/Gau-10091.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.001953 -0.000281 0.007975 Ang= 0.94 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD-2 returned Info= 56583 IAlg= 4 N= 473 NDim= 473 NE2= 69496 trying DSYEV. SCF Done: E(RB3LYP) = -1314.93553924 A.U. after 13 cycles NFock= 13 Conv=0.61D-08 -V/T= 2.0093 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 -0.001425046 0.001225746 0.000118090 2 7 -0.000144088 -0.002871272 -0.000504107 3 6 -0.000076225 0.003204419 -0.001341486 4 6 -0.000086657 0.000463753 -0.000032998 5 7 0.001045614 0.000682756 -0.000820534 6 6 0.001246397 -0.003157305 0.000581544 7 8 -0.001297634 0.000741767 -0.000896434 8 6 -0.000068995 0.000103351 0.000394021 9 1 -0.000239023 -0.000286311 0.000902736 10 1 0.000773630 0.000078123 -0.000405205 11 1 -0.000459257 -0.000422063 0.001221271 12 1 -0.000112006 0.000348621 -0.000363008 13 1 -0.000038729 -0.000130845 0.000295747 14 8 -0.000323905 -0.000269792 0.000545397 15 6 0.001915598 -0.000057202 -0.000683021 16 6 -0.005897063 0.000153994 0.002102636 17 6 0.000188300 -0.001769173 -0.001014495 18 6 -0.000110545 -0.000684124 -0.000774111 19 1 -0.000182293 0.000479024 -0.000104840 20 1 0.000112249 -0.000075602 0.000674839 21 6 0.000287256 0.001297226 0.000591429 22 6 0.001540467 0.004366746 0.002564194 23 7 0.003202934 -0.002834894 -0.003290019 24 1 -0.000313343 0.000112687 -0.000956314 25 6 -0.000780212 -0.000021426 0.000799951 26 6 -0.000325869 -0.000740270 -0.000506972 27 6 -0.000842011 -0.001147206 -0.000394959 28 6 0.001380232 0.000540115 -0.000491240 29 1 -0.000257509 0.000029327 0.000200874 30 1 0.000102884 0.000271463 0.000171041 31 1 0.000167647 0.000290010 0.000190498 32 1 0.000078240 -0.000163106 -0.000202780 33 6 -0.000359769 0.000630129 -0.000105231 34 6 0.000881761 -0.000483172 -0.000562052 35 6 0.000844796 -0.001055322 0.000186053 36 6 -0.000521885 -0.000380734 0.000720710 37 6 -0.000882548 0.000078656 0.000269811 38 6 -0.000351903 0.000259463 -0.000728770 39 1 0.000294777 -0.000118065 0.000193989 40 8 0.000417846 0.000350674 -0.000035881 41 6 0.000105874 0.000185682 0.000264102 42 8 0.000416942 0.000183904 0.000028463 43 1 0.000139146 -0.000057250 -0.000273853 44 1 -0.000436800 -0.000165469 0.000058050 45 1 -0.000110859 0.000256510 -0.000041809 46 1 -0.000136402 0.000067459 0.000309714 47 1 0.000351051 0.000149776 0.000998514 48 1 0.000286936 0.000339224 0.000146443 ------------------------------------------------------------------- Cartesian Forces: Max 0.005897063 RMS 0.001092526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004025762 RMS 0.000536437 Search for a local minimum. Step number 15 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 DE= -1.19D-03 DEPred=-1.18D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 4.06D-01 DXNew= 2.2936D+00 1.2187D+00 Trust test= 1.01D+00 RLast= 4.06D-01 DXMaxT set to 1.36D+00 ITU= 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00049 0.00242 0.00481 0.00624 0.00737 Eigenvalues --- 0.01058 0.01253 0.01305 0.01508 0.01729 Eigenvalues --- 0.01813 0.01902 0.02260 0.02565 0.02659 Eigenvalues --- 0.02786 0.02798 0.02810 0.02816 0.02817 Eigenvalues --- 0.02819 0.02836 0.02851 0.02862 0.02863 Eigenvalues --- 0.02864 0.02866 0.02883 0.02893 0.03050 Eigenvalues --- 0.03113 0.03211 0.03556 0.03723 0.04087 Eigenvalues --- 0.04825 0.05486 0.05847 0.06032 0.06276 Eigenvalues --- 0.06539 0.06686 0.07102 0.07569 0.07622 Eigenvalues --- 0.07759 0.08514 0.09229 0.10011 0.10789 Eigenvalues --- 0.11729 0.11962 0.11993 0.14620 0.15455 Eigenvalues --- 0.15961 0.15982 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16027 0.16082 0.16266 0.17944 Eigenvalues --- 0.18287 0.19846 0.20213 0.22001 0.22394 Eigenvalues --- 0.22580 0.22806 0.23328 0.23527 0.23608 Eigenvalues --- 0.23975 0.24330 0.24526 0.24701 0.24795 Eigenvalues --- 0.24949 0.25336 0.25413 0.25835 0.27779 Eigenvalues --- 0.27918 0.28939 0.29988 0.30669 0.31126 Eigenvalues --- 0.31666 0.31772 0.31798 0.31909 0.32094 Eigenvalues --- 0.32131 0.32141 0.32166 0.32260 0.32348 Eigenvalues --- 0.32691 0.32990 0.33245 0.33258 0.33306 Eigenvalues --- 0.33332 0.33360 0.33382 0.33468 0.34976 Eigenvalues --- 0.35830 0.37623 0.37903 0.38183 0.39359 Eigenvalues --- 0.43686 0.45540 0.46532 0.48720 0.49225 Eigenvalues --- 0.49579 0.49730 0.50911 0.51025 0.52737 Eigenvalues --- 0.53291 0.53985 0.55738 0.55892 0.56631 Eigenvalues --- 0.56796 0.56973 0.57222 0.59433 0.67106 Eigenvalues --- 0.74001 1.00052 1.00672 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-2.18043127D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.25706 -0.25706 Iteration 1 RMS(Cart)= 0.24580481 RMS(Int)= 0.08538601 Iteration 2 RMS(Cart)= 0.17200533 RMS(Int)= 0.03501121 Iteration 3 RMS(Cart)= 0.07778342 RMS(Int)= 0.00725043 Iteration 4 RMS(Cart)= 0.00630305 RMS(Int)= 0.00421350 Iteration 5 RMS(Cart)= 0.00006293 RMS(Int)= 0.00421328 Iteration 6 RMS(Cart)= 0.00000013 RMS(Int)= 0.00421328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79762 -0.00069 0.00070 0.01038 0.00791 2.80554 R2 2.88982 0.00043 -0.00192 0.00799 0.00641 2.89623 R3 2.91246 0.00012 -0.00126 -0.01134 -0.01203 2.90042 R4 2.07924 -0.00009 -0.00030 0.00316 0.00286 2.08210 R5 2.58404 0.00052 0.00013 0.00483 -0.00216 2.58188 R6 2.82186 -0.00088 0.00071 -0.00828 -0.00712 2.81473 R7 2.88643 -0.00057 -0.00016 -0.00852 -0.00744 2.87898 R8 2.31039 0.00041 0.00009 -0.00160 -0.00151 2.30888 R9 2.74285 -0.00049 0.00122 0.00149 0.00788 2.75074 R10 2.08436 -0.00045 0.00009 0.00207 0.00216 2.08652 R11 2.06851 -0.00005 -0.00114 -0.00137 -0.00251 2.06600 R12 2.56680 0.00181 -0.00081 0.00557 0.00955 2.57635 R13 2.75629 -0.00116 0.00208 -0.00090 0.00118 2.75747 R14 2.31903 0.00081 -0.00013 -0.00079 -0.00093 2.31810 R15 2.07387 -0.00022 -0.00035 0.00730 0.00695 2.08082 R16 2.07250 0.00041 -0.00175 -0.00370 -0.00546 2.06704 R17 2.06089 -0.00105 0.00005 -0.00036 -0.00031 2.06058 R18 2.84720 0.00069 -0.00107 -0.00876 -0.01080 2.83640 R19 2.88859 0.00033 -0.00043 0.00710 0.00666 2.89525 R20 2.08349 -0.00022 -0.00043 -0.00130 -0.00173 2.08176 R21 2.58204 0.00118 -0.00297 -0.01073 -0.01546 2.56658 R22 2.62886 -0.00360 0.00612 0.01834 0.02451 2.65337 R23 2.82682 0.00002 0.00150 -0.00071 0.00042 2.82723 R24 2.72739 -0.00182 0.00213 0.00799 0.00967 2.73707 R25 2.07975 -0.00045 -0.00012 -0.00024 -0.00036 2.07939 R26 2.06977 -0.00067 -0.00050 -0.00047 -0.00097 2.06880 R27 2.68817 -0.00019 -0.00358 -0.00606 -0.00934 2.67882 R28 2.65302 0.00029 -0.00134 -0.00316 -0.00457 2.64845 R29 2.63018 -0.00403 0.00515 0.01994 0.02573 2.65592 R30 2.63760 0.00104 -0.00148 -0.00488 -0.00636 2.63124 R31 1.90976 -0.00072 -0.00162 0.00075 -0.00087 1.90888 R32 2.62820 0.00080 -0.00003 0.00011 0.00015 2.62835 R33 2.05454 -0.00022 -0.00029 0.00011 -0.00018 2.05437 R34 2.66197 0.00028 -0.00096 -0.00245 -0.00335 2.65862 R35 2.05411 -0.00031 -0.00037 0.00027 -0.00009 2.05402 R36 2.62451 0.00114 -0.00014 -0.00085 -0.00099 2.62352 R37 2.05426 -0.00032 -0.00023 0.00056 0.00033 2.05459 R38 2.05517 -0.00032 -0.00030 0.00044 0.00014 2.05532 R39 2.64021 0.00113 -0.00226 -0.00630 -0.00850 2.63171 R40 2.66338 0.00004 0.00096 0.00004 0.00103 2.66441 R41 2.65292 0.00066 0.00041 0.00094 0.00138 2.65430 R42 2.05316 -0.00030 -0.00034 0.00113 0.00079 2.05395 R43 2.60825 0.00085 -0.00132 -0.00295 -0.00431 2.60394 R44 2.05047 -0.00027 -0.00021 0.00058 0.00037 2.05084 R45 2.63081 0.00074 0.00040 0.00036 0.00073 2.63153 R46 2.60075 -0.00001 -0.00019 0.00277 0.00259 2.60335 R47 2.60572 0.00061 -0.00097 -0.00077 -0.00176 2.60395 R48 2.60165 -0.00003 -0.00027 0.00143 0.00117 2.60282 R49 2.05136 -0.00029 -0.00020 0.00003 -0.00017 2.05119 R50 2.70479 0.00006 -0.00022 -0.00111 -0.00134 2.70345 R51 2.70524 0.00013 -0.00023 -0.00167 -0.00192 2.70332 R52 2.06486 -0.00028 -0.00021 -0.00060 -0.00081 2.06405 R53 2.08000 -0.00040 -0.00040 0.00135 0.00095 2.08095 A1 2.04378 -0.00012 -0.00147 -0.01442 -0.03041 2.01337 A2 1.94374 0.00005 0.00041 0.00892 0.01009 1.95382 A3 1.86944 -0.00005 0.00067 0.00537 0.01120 1.88064 A4 1.91557 -0.00012 0.00146 0.01367 0.02906 1.94463 A5 1.82183 0.00024 0.00039 -0.00154 -0.00334 1.81849 A6 1.85551 0.00003 -0.00158 -0.01364 -0.01787 1.83764 A7 2.12970 0.00020 -0.00080 -0.05044 -0.09009 2.03960 A8 2.01047 0.00078 0.00458 0.04972 0.03843 2.04890 A9 2.09416 -0.00109 -0.00667 -0.09592 -0.10012 1.99404 A10 2.04083 0.00014 -0.00071 -0.02323 -0.05112 1.98971 A11 2.17782 -0.00056 -0.00228 -0.01913 -0.00783 2.16999 A12 2.06288 0.00039 0.00326 0.03954 0.05528 2.11816 A13 2.03058 0.00008 -0.00296 -0.02977 -0.04121 1.98937 A14 1.87438 0.00014 0.00024 0.00530 0.00675 1.88113 A15 1.84814 -0.00017 0.00003 0.02386 0.02721 1.87535 A16 1.93291 -0.00031 0.00193 -0.01133 -0.00999 1.92292 A17 1.90612 0.00032 -0.00004 0.00760 0.01273 1.91886 A18 1.86310 -0.00007 0.00106 0.00872 0.00880 1.87191 A19 2.15294 -0.00008 0.00240 0.00932 0.00047 2.15341 A20 2.04223 -0.00156 0.00243 -0.01437 -0.01410 2.02813 A21 2.08474 0.00166 -0.00443 0.01906 0.01219 2.09693 A22 2.07073 -0.00025 0.00047 0.00440 -0.00466 2.06607 A23 2.05827 -0.00090 0.00117 -0.00679 -0.00114 2.05713 A24 2.15401 0.00116 -0.00161 0.00213 0.00519 2.15920 A25 1.93238 -0.00099 0.00058 0.03271 0.03346 1.96584 A26 1.91731 0.00142 -0.00234 -0.03285 -0.03508 1.88223 A27 1.89361 -0.00114 0.00290 -0.01084 -0.00795 1.88565 A28 1.89676 -0.00023 0.00219 -0.00590 -0.00343 1.89333 A29 1.90711 0.00108 -0.00431 -0.01119 -0.01544 1.89167 A30 1.91669 -0.00013 0.00092 0.02851 0.02934 1.94604 A31 1.87298 0.00017 -0.00054 0.00986 0.00321 1.87619 A32 2.00568 -0.00016 -0.00431 -0.04759 -0.05307 1.95262 A33 1.88244 -0.00002 0.00248 0.04777 0.05156 1.93401 A34 1.90848 0.00011 -0.00076 -0.05718 -0.05771 1.85077 A35 1.90962 0.00000 0.00216 0.02669 0.02886 1.93847 A36 1.88321 -0.00009 0.00134 0.02486 0.02696 1.91018 A37 2.23022 -0.00091 0.00250 0.01844 0.01542 2.24564 A38 2.13116 0.00107 -0.00288 -0.02202 -0.02270 2.10846 A39 1.92175 -0.00015 0.00040 0.00431 0.00504 1.92680 A40 2.11639 0.00041 -0.00025 -0.00999 -0.01451 2.10188 A41 1.87039 -0.00078 0.00071 0.00296 0.00445 1.87483 A42 2.29548 0.00038 -0.00048 0.00725 0.01023 2.30571 A43 1.87837 -0.00021 -0.00167 -0.01552 -0.02183 1.85654 A44 1.92076 -0.00005 0.00059 0.01010 0.01106 1.93182 A45 1.87837 0.00006 0.00071 -0.00151 0.00147 1.87984 A46 1.95718 0.00007 0.00032 0.00428 0.00684 1.96403 A47 1.96054 0.00018 -0.00038 0.00006 0.00006 1.96060 A48 1.86733 -0.00004 0.00051 0.00291 0.00273 1.87006 A49 1.86195 -0.00041 0.00109 0.00117 0.00153 1.86348 A50 2.34508 -0.00010 -0.00154 -0.00154 -0.00258 2.34250 A51 2.07613 0.00051 0.00046 0.00035 0.00104 2.07717 A52 1.87922 0.00028 0.00075 0.00294 0.00390 1.88312 A53 2.13326 -0.00033 0.00065 0.00193 0.00236 2.13562 A54 2.27053 0.00005 -0.00137 -0.00506 -0.00648 2.26405 A55 1.89001 0.00106 -0.00287 -0.01136 -0.01487 1.87514 A56 2.15089 -0.00022 0.00269 -0.00468 -0.00281 2.14808 A57 2.17705 -0.00070 0.00344 -0.00789 -0.00476 2.17229 A58 2.05110 0.00007 -0.00021 -0.00048 -0.00067 2.05043 A59 2.11583 0.00013 -0.00047 -0.00157 -0.00205 2.11378 A60 2.11625 -0.00020 0.00068 0.00206 0.00272 2.11897 A61 2.11524 0.00008 -0.00043 -0.00134 -0.00169 2.11355 A62 2.08514 -0.00027 0.00094 0.00301 0.00391 2.08905 A63 2.08280 0.00020 -0.00051 -0.00167 -0.00222 2.08057 A64 2.11406 -0.00024 -0.00021 0.00036 0.00015 2.11421 A65 2.08054 0.00021 -0.00016 -0.00079 -0.00095 2.07959 A66 2.08859 0.00003 0.00037 0.00043 0.00080 2.08939 A67 2.07645 -0.00008 -0.00025 -0.00083 -0.00120 2.07525 A68 2.10290 0.00007 0.00001 0.00036 0.00043 2.10333 A69 2.10383 0.00000 0.00024 0.00046 0.00076 2.10459 A70 2.10048 -0.00016 0.00033 -0.01476 -0.01466 2.08582 A71 2.07977 0.00014 -0.00068 0.00986 0.00891 2.08868 A72 2.09997 0.00003 0.00016 0.00257 0.00268 2.10265 A73 2.12510 0.00007 -0.00014 -0.00084 -0.00101 2.12409 A74 2.07803 0.00013 0.00086 -0.00099 -0.00034 2.07769 A75 2.08004 -0.00020 -0.00068 0.00201 0.00111 2.08115 A76 2.04071 -0.00021 0.00032 0.00035 0.00069 2.04141 A77 2.12329 0.00017 -0.00068 -0.00117 -0.00190 2.12139 A78 2.11914 0.00004 0.00036 0.00071 0.00102 2.12016 A79 2.12304 -0.00002 -0.00003 -0.00034 -0.00038 2.12266 A80 2.24707 0.00014 -0.00009 0.00135 0.00130 2.24837 A81 1.91213 -0.00012 0.00006 -0.00111 -0.00109 1.91105 A82 2.13013 0.00012 -0.00030 0.00027 -0.00004 2.13010 A83 1.91096 -0.00005 -0.00007 -0.00094 -0.00105 1.90992 A84 2.24140 -0.00006 0.00032 0.00072 0.00108 2.24248 A85 2.04695 0.00002 0.00001 -0.00197 -0.00193 2.04502 A86 2.11973 0.00006 -0.00093 -0.00193 -0.00293 2.11680 A87 2.11610 -0.00009 0.00088 0.00352 0.00434 2.12044 A88 1.82954 0.00006 0.00128 -0.00459 -0.00344 1.82609 A89 1.88033 0.00010 0.00037 -0.00063 -0.00039 1.87994 A90 1.91094 -0.00004 -0.00007 0.00056 0.00052 1.91146 A91 1.90967 -0.00001 0.00054 -0.00115 -0.00058 1.90909 A92 1.91100 -0.00005 0.00010 0.00134 0.00146 1.91246 A93 1.90911 0.00006 0.00037 -0.00095 -0.00054 1.90857 A94 1.94175 -0.00005 -0.00126 0.00079 -0.00047 1.94127 A95 1.82934 0.00007 0.00117 -0.00483 -0.00379 1.82556 D1 0.11516 0.00086 0.01694 0.41662 0.42222 0.53738 D2 2.92551 0.00032 0.00572 0.08260 0.07891 3.00443 D3 2.33937 0.00064 0.01811 0.43183 0.44606 2.78543 D4 -1.13347 0.00010 0.00690 0.09781 0.10275 -1.03071 D5 -1.92184 0.00067 0.01683 0.42336 0.43660 -1.48523 D6 0.88851 0.00013 0.00562 0.08934 0.09329 0.98181 D7 0.08121 -0.00063 -0.00014 -0.09210 -0.09612 -0.01491 D8 -3.08003 0.00026 -0.01139 -0.10603 -0.11748 3.08567 D9 -2.15660 -0.00049 -0.00082 -0.10509 -0.11088 -2.26748 D10 0.96533 0.00040 -0.01207 -0.11901 -0.13224 0.83310 D11 2.14405 -0.00059 0.00015 -0.09461 -0.10127 2.04279 D12 -1.01719 0.00029 -0.01110 -0.10853 -0.12263 -1.13982 D13 0.89781 -0.00012 0.00351 0.05200 0.06028 0.95809 D14 -1.23969 -0.00004 0.00382 0.05046 0.05915 -1.18054 D15 3.01451 0.00001 0.00251 0.04246 0.04905 3.06356 D16 -3.09342 -0.00034 0.00307 0.05127 0.05203 -3.04139 D17 1.05227 -0.00026 0.00339 0.04973 0.05090 1.10316 D18 -0.97672 -0.00021 0.00208 0.04173 0.04080 -0.93592 D19 -1.13271 -0.00010 0.00341 0.04889 0.05219 -1.08052 D20 3.01298 -0.00002 0.00372 0.04735 0.05106 3.06403 D21 0.98399 0.00003 0.00241 0.03934 0.04096 1.02495 D22 -0.39772 -0.00065 -0.02052 -0.47541 -0.48567 -0.88338 D23 2.80698 -0.00014 -0.02520 -0.42289 -0.43901 2.36798 D24 3.09054 -0.00044 -0.01066 -0.15299 -0.17857 2.91198 D25 0.01206 0.00007 -0.01534 -0.10047 -0.13190 -0.11984 D26 0.65819 -0.00039 -0.01427 -0.21433 -0.22625 0.43193 D27 2.78459 -0.00022 -0.01855 -0.31157 -0.32759 2.45700 D28 -1.39759 -0.00047 -0.01779 -0.27579 -0.29165 -1.68924 D29 -2.80739 -0.00066 -0.02422 -0.53249 -0.55970 2.91610 D30 -0.68098 -0.00050 -0.02850 -0.62973 -0.66104 -1.34202 D31 1.42002 -0.00075 -0.02774 -0.59395 -0.62510 0.79492 D32 0.49473 0.00005 0.00708 0.21771 0.21984 0.71458 D33 -1.68180 0.00028 0.00646 0.24999 0.25623 -1.42557 D34 2.61563 0.00038 0.00513 0.22651 0.22970 2.84533 D35 -2.70566 -0.00046 0.01118 0.16675 0.17251 -2.53316 D36 1.40099 -0.00023 0.01057 0.19903 0.20889 1.60988 D37 -0.58476 -0.00013 0.00924 0.17555 0.18236 -0.40241 D38 -0.31974 0.00024 0.00932 0.10253 0.11404 -0.20569 D39 2.90935 -0.00007 0.00478 -0.08528 -0.07771 2.83164 D40 1.82661 0.00023 0.00899 0.07724 0.08481 1.91142 D41 -1.22749 -0.00007 0.00444 -0.11057 -0.10695 -1.33444 D42 -2.40966 0.00017 0.01137 0.08583 0.09735 -2.31232 D43 0.81942 -0.00014 0.00682 -0.10198 -0.09441 0.72501 D44 0.03824 0.00006 -0.01211 -0.15107 -0.16212 -0.12388 D45 -3.08255 -0.00085 -0.00016 -0.13623 -0.13933 3.06130 D46 3.09031 0.00022 -0.00704 0.03949 0.03559 3.12590 D47 -0.03047 -0.00069 0.00491 0.05433 0.05838 0.02790 D48 -1.14201 0.00022 0.01035 -0.48909 -0.47859 -1.62060 D49 0.95303 0.00022 0.01194 -0.49684 -0.48500 0.46803 D50 3.04845 0.00021 0.01346 -0.48828 -0.47471 2.57374 D51 2.08350 0.00001 0.00558 -0.66879 -0.66317 1.42033 D52 -2.10465 0.00001 0.00717 -0.67654 -0.66958 -2.77423 D53 -0.00923 0.00000 0.00868 -0.66798 -0.65929 -0.66852 D54 -0.07192 0.00052 0.01251 0.21455 0.22542 0.15349 D55 3.08105 0.00027 0.01019 0.12473 0.13409 -3.06804 D56 -2.25799 0.00054 0.01869 0.30284 0.32036 -1.93763 D57 0.89499 0.00029 0.01638 0.21301 0.22903 1.12402 D58 1.96609 0.00058 0.01626 0.29061 0.30579 2.27188 D59 -1.16412 0.00034 0.01394 0.20079 0.21446 -0.94966 D60 -1.12188 0.00011 0.00866 0.32443 0.33307 -0.78881 D61 2.10203 0.00006 0.01151 0.35660 0.36801 2.47004 D62 0.98516 0.00030 0.00436 0.26181 0.26648 1.25164 D63 -2.07411 0.00025 0.00721 0.29398 0.30142 -1.77269 D64 3.06073 0.00032 0.00729 0.27606 0.28317 -2.93929 D65 0.00145 0.00027 0.01014 0.30823 0.31811 0.31956 D66 -0.06440 -0.00002 -0.00107 -0.06873 -0.07082 -0.13522 D67 3.11851 -0.00013 -0.00064 -0.07401 -0.07508 3.04343 D68 3.06693 0.00020 0.00099 0.01214 0.01269 3.07962 D69 -0.03335 0.00010 0.00141 0.00686 0.00843 -0.02492 D70 -3.09941 0.00012 0.00035 0.07287 0.07167 -3.02774 D71 -0.32295 0.00036 0.00930 0.00697 0.01515 -0.30780 D72 0.05177 -0.00008 -0.00164 -0.00285 -0.00449 0.04728 D73 2.82822 0.00016 0.00732 -0.06875 -0.06101 2.76721 D74 -0.34435 -0.00014 -0.00748 -0.07493 -0.08043 -0.42478 D75 1.77051 -0.00031 -0.00767 -0.07009 -0.07711 1.69340 D76 -2.40885 -0.00018 -0.00706 -0.06321 -0.06856 -2.47741 D77 2.74450 -0.00004 -0.00799 -0.06847 -0.07536 2.66914 D78 -1.42382 -0.00020 -0.00818 -0.06363 -0.07204 -1.49586 D79 0.68001 -0.00008 -0.00756 -0.05675 -0.06349 0.61651 D80 0.00295 -0.00004 -0.00077 -0.00858 -0.00965 -0.00670 D81 3.13697 0.00000 0.00030 -0.01124 -0.01124 3.12573 D82 -3.09147 -0.00015 -0.00030 -0.01403 -0.01376 -3.10522 D83 0.04256 -0.00011 0.00077 -0.01669 -0.01534 0.02721 D84 0.02807 -0.00003 -0.00012 0.00713 0.00726 0.03533 D85 -3.13157 -0.00001 0.00088 -0.00316 -0.00229 -3.13386 D86 -3.10734 -0.00006 -0.00097 0.00931 0.00858 -3.09876 D87 0.01621 -0.00004 0.00003 -0.00097 -0.00097 0.01524 D88 3.13480 -0.00002 -0.00069 0.00106 0.00034 3.13514 D89 -0.00314 -0.00003 -0.00019 0.00369 0.00350 0.00036 D90 -0.01508 0.00002 0.00047 -0.00185 -0.00140 -0.01648 D91 3.13016 0.00001 0.00098 0.00078 0.00176 3.13192 D92 -0.04848 0.00004 0.00110 -0.00266 -0.00175 -0.05023 D93 -2.81812 -0.00034 -0.00778 0.06365 0.05529 -2.76283 D94 3.11307 0.00002 -0.00005 0.00861 0.00860 3.12167 D95 0.34342 -0.00037 -0.00893 0.07492 0.06564 0.40907 D96 -0.00515 0.00002 -0.00055 0.00337 0.00288 -0.00227 D97 3.13938 -0.00001 -0.00015 0.00242 0.00235 -3.14146 D98 3.11396 0.00006 0.00074 -0.00933 -0.00879 3.10517 D99 -0.02469 0.00003 0.00113 -0.01027 -0.00932 -0.03401 D100 -0.00673 0.00000 0.00059 -0.00298 -0.00243 -0.00916 D101 3.14027 -0.00002 0.00044 -0.00225 -0.00182 3.13845 D102 3.13192 0.00003 0.00020 -0.00204 -0.00191 3.13001 D103 -0.00427 0.00001 0.00004 -0.00131 -0.00130 -0.00557 D104 0.00758 -0.00001 -0.00011 0.00021 0.00011 0.00769 D105 -3.13378 -0.00001 -0.00062 0.00003 -0.00057 -3.13435 D106 -3.13941 0.00001 0.00004 -0.00049 -0.00048 -3.13989 D107 0.00241 0.00002 -0.00047 -0.00067 -0.00116 0.00125 D108 0.00371 0.00000 -0.00044 0.00224 0.00183 0.00554 D109 -3.14153 0.00001 -0.00095 -0.00039 -0.00134 3.14032 D110 -3.13811 -0.00001 0.00007 0.00242 0.00251 -3.13560 D111 -0.00017 0.00000 -0.00044 -0.00021 -0.00066 -0.00082 D112 -3.09111 -0.00003 0.00388 0.02953 0.03323 -3.05788 D113 0.05804 -0.00003 0.00036 0.00083 0.00106 0.05909 D114 -0.03280 0.00003 0.00097 -0.00269 -0.00171 -0.03450 D115 3.11635 0.00003 -0.00256 -0.03138 -0.03388 3.08247 D116 3.09005 -0.00005 -0.00331 -0.03897 -0.04252 3.04753 D117 -0.08193 -0.00012 -0.00457 -0.05298 -0.05773 -0.13966 D118 0.03076 -0.00010 -0.00047 -0.00597 -0.00641 0.02435 D119 -3.14123 -0.00016 -0.00173 -0.01998 -0.02162 3.12034 D120 0.01322 0.00005 -0.00090 0.00793 0.00700 0.02022 D121 -3.13780 0.00004 -0.00148 -0.00504 -0.00650 3.13889 D122 -3.13593 0.00005 0.00265 0.03664 0.03923 -3.09671 D123 -0.00377 0.00004 0.00207 0.02367 0.02573 0.02196 D124 0.00710 -0.00007 0.00040 -0.00467 -0.00425 0.00285 D125 3.09704 0.00009 -0.00129 -0.00738 -0.00866 3.08838 D126 -3.12509 -0.00006 0.00098 0.00828 0.00926 -3.11583 D127 -0.03515 0.00010 -0.00072 0.00556 0.00484 -0.03031 D128 -0.00811 0.00000 0.00006 -0.00409 -0.00401 -0.01212 D129 3.09677 0.00016 -0.00147 -0.00268 -0.00415 3.09261 D130 -3.10695 -0.00014 0.00147 -0.00190 -0.00043 -3.10738 D131 -0.00208 0.00001 -0.00007 -0.00049 -0.00057 -0.00265 D132 2.99067 -0.00005 0.00580 -0.01598 -0.01015 2.98053 D133 -0.19758 0.00010 0.00427 -0.01843 -0.01412 -0.21171 D134 -0.01099 0.00008 -0.00002 0.00940 0.00933 -0.00167 D135 -3.12227 0.00014 0.00127 0.02348 0.02471 -3.09756 D136 -3.10840 -0.00011 0.00184 0.00774 0.00955 -3.09885 D137 0.06352 -0.00005 0.00313 0.02183 0.02493 0.08845 D138 0.20084 -0.00011 -0.00416 0.01916 0.01498 0.21582 D139 -2.98048 0.00006 -0.00583 0.02067 0.01479 -2.96569 D140 -0.32249 0.00015 0.00686 -0.03120 -0.02436 -0.34684 D141 -2.39942 0.00017 0.00656 -0.03275 -0.02618 -2.42559 D142 1.75147 0.00027 0.00782 -0.03335 -0.02555 1.72592 D143 0.32121 -0.00013 -0.00692 0.03083 0.02391 0.34513 D144 2.39810 -0.00015 -0.00673 0.03189 0.02513 2.42324 D145 -1.75310 -0.00022 -0.00799 0.03310 0.02513 -1.72797 Item Value Threshold Converged? Maximum Force 0.004026 0.000450 NO RMS Force 0.000536 0.000300 NO Maximum Displacement 1.875200 0.001800 NO RMS Displacement 0.447810 0.001200 NO Predicted change in Energy=-1.087877D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.361474 -0.382582 0.015698 2 7 0 0.238780 0.158379 1.392804 3 6 0 0.905242 1.320487 1.661184 4 6 0 2.372533 1.302175 1.251610 5 7 0 2.620857 0.659909 -0.030841 6 6 0 1.686159 -0.079428 -0.692978 7 8 0 1.860816 -0.555336 -1.810014 8 6 0 3.903249 0.954776 -0.661528 9 1 0 3.846248 1.803039 -1.361296 10 1 0 4.616076 1.205134 0.129461 11 1 0 4.217331 0.070853 -1.217438 12 1 0 2.938995 0.790851 2.049604 13 1 0 2.717712 2.339122 1.222377 14 8 0 0.429264 2.260854 2.279219 15 6 0 -1.090022 0.047887 2.056629 16 6 0 -1.816572 -1.102756 1.423364 17 6 0 -1.343549 -2.025696 0.546394 18 6 0 0.022640 -1.878307 -0.045335 19 1 0 0.780042 -2.470574 0.489800 20 1 0 0.056295 -2.184747 -1.095795 21 6 0 -2.392298 -3.002534 0.337215 22 6 0 -3.489010 -2.603874 1.142080 23 7 0 -3.140803 -1.401862 1.781775 24 1 0 -3.574468 -1.057475 2.626589 25 6 0 -4.677590 -3.327333 1.193515 26 6 0 -4.763785 -4.476378 0.414568 27 6 0 -3.692540 -4.882851 -0.401845 28 6 0 -2.510816 -4.155817 -0.450245 29 1 0 -1.687855 -4.478917 -1.083708 30 1 0 -3.796622 -5.782756 -1.003039 31 1 0 -5.674149 -5.070050 0.429648 32 1 0 -5.506142 -3.002773 1.818018 33 6 0 -0.958537 -0.300757 3.542730 34 6 0 -0.076476 -1.303920 3.936527 35 6 0 0.008735 -1.729237 5.272466 36 6 0 -0.838955 -1.125550 6.175638 37 6 0 -1.742255 -0.140912 5.783558 38 6 0 -1.829459 0.293558 4.478804 39 1 0 -2.508425 1.089849 4.190514 40 8 0 -2.502413 0.241063 6.866771 41 6 0 -1.835646 -0.331068 7.995805 42 8 0 -1.001271 -1.390211 7.517828 43 1 0 -2.575535 -0.733489 8.691237 44 1 0 -1.210627 0.436297 8.478631 45 1 0 0.695281 -2.512961 5.576144 46 1 0 0.545125 -1.784641 3.185611 47 1 0 -1.660519 0.984074 1.948650 48 1 0 -0.398717 0.113249 -0.608982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.484626 0.000000 3 C 2.429763 1.366270 0.000000 4 C 2.900041 2.425099 1.523492 0.000000 5 N 2.488727 2.820034 2.498529 1.455628 0.000000 6 C 1.532617 2.549891 2.848100 2.482208 1.363343 7 O 2.368775 3.660387 4.059686 3.617422 2.284719 8 C 3.845949 4.275846 3.810089 2.474646 1.459192 9 H 4.337822 4.827400 4.244733 3.041378 2.139728 10 H 4.542622 4.674660 4.016189 2.510403 2.074576 11 H 4.073556 4.759190 4.562673 3.318980 2.074542 12 H 3.486736 2.850011 2.137179 1.104140 2.108699 13 H 3.796788 3.306023 2.124904 1.093281 2.097544 14 O 3.480786 2.289632 1.221807 2.398195 3.564054 15 C 2.541170 1.489493 2.399368 3.769692 4.301480 16 C 2.691479 2.411612 3.651977 4.833404 4.991240 17 C 2.426637 2.826723 4.182913 5.037988 4.823090 18 C 1.534838 2.502609 3.731417 4.161673 3.632284 19 H 2.181669 2.831921 3.969881 4.165335 3.668731 20 H 2.139241 3.422962 4.539638 4.799364 3.975320 21 C 3.814549 4.245965 5.595996 6.486158 6.219380 22 C 4.585750 4.646431 5.914349 7.044636 7.025560 23 N 4.052641 3.742623 4.878135 6.163583 6.382257 24 H 4.771150 4.188244 5.162801 6.544107 6.956536 25 C 5.954073 6.029975 7.279351 8.434450 8.406217 26 C 6.571647 6.889381 8.203386 9.220593 9.006263 27 C 6.071391 6.640033 7.992314 8.818932 8.409448 28 C 4.764920 5.437776 6.790986 7.518849 7.049908 29 H 4.710457 5.599067 6.920381 7.440530 6.788303 30 H 6.891261 7.571105 8.925339 9.661168 9.145335 31 H 7.653265 7.951533 9.254406 10.297085 10.092156 32 H 6.674031 6.570984 7.734405 8.995939 9.103936 33 C 3.766839 2.503309 3.105208 4.349097 5.148335 34 C 4.051365 2.950971 3.609497 4.471929 5.183844 35 C 5.437969 4.320624 4.811018 5.562758 6.376227 36 C 6.319643 5.068085 5.422694 6.360311 7.326565 37 C 6.144289 4.826261 5.112621 6.289080 7.313365 38 C 5.017635 3.717429 4.058590 5.393405 6.346371 39 H 5.275743 4.030131 4.254859 5.701402 6.656893 40 O 7.451710 6.122523 6.314698 7.511397 8.602348 41 C 8.277203 6.938474 7.097008 8.115443 9.234149 42 O 7.691186 6.438305 6.729261 7.609007 8.620047 43 H 9.165922 7.872923 8.109024 9.163806 10.247863 44 H 8.646577 7.237884 7.192794 8.112867 9.334955 45 H 5.963933 4.984454 5.483276 6.005833 6.724079 46 H 3.471000 2.661453 3.477842 4.075317 4.542032 47 H 3.113279 2.144311 2.603639 4.105186 4.727964 48 H 1.101801 2.101330 2.882948 3.543328 3.122645 6 7 8 9 10 6 C 0.000000 7 O 1.226688 0.000000 8 C 2.446641 2.787650 0.000000 9 H 2.942161 3.115320 1.101124 0.000000 10 H 3.303168 3.801615 1.093831 1.781147 0.000000 11 H 2.589300 2.509267 1.090414 1.777319 1.805472 12 H 3.138270 4.227450 2.882168 3.671767 2.582863 13 H 3.253009 4.278732 2.621260 2.869903 2.466613 14 O 3.986309 5.167407 4.735230 5.013853 4.823422 15 C 3.909441 4.901250 5.757046 6.255360 6.132924 16 C 4.218439 4.927229 6.426240 6.947338 6.955538 17 C 3.808298 4.240587 6.153956 6.725510 6.791850 18 C 2.534305 2.871103 4.844087 5.468458 5.535144 19 H 2.817373 3.182036 4.776295 5.576014 5.325019 20 H 2.692784 2.534045 4.984400 5.507873 5.812413 21 C 5.122466 5.356151 7.502780 8.055925 8.177099 22 C 6.043396 6.444533 8.400147 8.915928 9.012566 23 N 5.583260 6.215605 7.819343 8.304767 8.348397 24 H 6.296848 7.034053 8.412914 8.896785 8.856639 25 C 7.389523 7.710766 9.767724 10.271494 10.394599 26 C 7.884262 8.013031 10.284594 10.803583 10.970079 27 C 7.217204 7.179839 9.583388 10.122005 10.314017 28 C 5.855807 5.824398 8.203843 8.760722 8.936915 29 H 5.558070 5.339951 7.807925 8.376533 8.574366 30 H 7.917384 7.744917 10.237137 10.774325 10.994847 31 H 8.963299 9.065011 11.367310 11.877912 12.056400 32 H 8.159672 8.568818 10.504617 10.985038 11.091303 33 C 4.998462 6.055199 6.548977 7.180626 6.707788 34 C 5.102801 6.110337 6.487066 7.287516 6.542870 35 C 6.412654 7.414160 7.588375 8.438618 7.502574 36 C 7.392459 8.448937 8.576893 9.345220 8.470284 37 C 7.328255 8.415236 8.637788 9.276812 8.614466 38 C 6.264664 7.340843 7.728140 8.282448 7.828963 39 H 6.542954 7.602844 8.041773 8.468359 8.201461 40 O 8.648506 9.744671 9.910458 10.509346 9.848536 41 C 9.378773 10.481804 10.466027 11.153191 10.289023 42 O 8.738293 9.792711 9.821158 10.608211 9.637342 43 H 10.327309 11.401281 11.502134 12.195355 11.348195 44 H 9.632017 10.783010 10.486327 11.147382 10.210299 45 H 6.797486 7.729560 7.824628 8.756970 7.672237 46 H 4.387843 5.310226 5.794988 6.666575 5.903512 47 H 4.394256 5.375605 6.145681 6.476953 6.538651 48 H 2.095445 2.644801 4.383816 4.630453 5.185139 11 12 13 14 15 11 H 0.000000 12 H 3.581355 0.000000 13 H 3.653299 1.769298 0.000000 14 O 5.601086 2.917599 2.521912 0.000000 15 C 6.236027 4.096953 4.521568 2.693511 0.000000 16 C 6.690230 5.156873 5.696197 4.134022 1.500959 17 C 6.199194 5.341606 6.000203 4.951773 2.577757 18 C 4.771633 4.474181 5.163062 4.764614 3.060472 19 H 4.603093 4.210814 5.236832 5.070648 3.506385 20 H 4.734632 5.201699 5.737809 5.594032 4.029451 21 C 7.453177 6.763485 7.445066 6.279796 3.735957 22 C 8.491712 7.325776 7.934926 6.349136 3.690986 23 N 8.081231 6.468667 6.973527 5.138902 2.526463 24 H 8.761381 6.795176 7.286990 5.211703 2.778336 25 C 9.822422 8.700844 9.316654 7.647649 5.000771 26 C 10.198097 9.473639 10.152654 8.708327 6.054904 27 C 9.368587 9.065194 9.792156 8.672363 6.093387 28 C 7.982562 7.772980 8.504082 7.567544 5.096489 29 H 7.455837 7.680874 8.438762 7.824064 5.541757 30 H 9.926437 9.894416 10.646780 9.660797 7.119245 31 H 11.268680 10.543276 11.222637 9.716723 7.060777 32 H 10.639882 9.260969 9.824582 7.946541 5.372670 33 C 7.041796 4.314138 5.086040 3.175579 1.532103 34 C 6.847637 4.128148 5.333465 3.963591 2.527583 35 C 7.941753 5.032306 6.347702 5.005716 3.834977 36 C 9.036314 5.913514 7.013461 5.315844 4.290248 37 C 9.196491 6.060090 6.844432 4.771202 3.788278 38 C 8.310260 5.374612 5.955284 3.716215 2.544416 39 H 8.690229 5.860655 6.138651 3.695175 2.766047 40 O 10.513723 7.288092 7.969363 5.806886 5.016935 41 C 11.031043 7.707996 8.587335 6.672873 5.997781 42 O 10.279756 7.084081 8.208012 6.543679 5.648071 43 H 12.040424 8.766124 9.656255 7.688230 6.843633 44 H 11.118004 7.660121 8.467929 6.667156 6.434868 45 H 8.076737 5.327843 6.825557 5.807736 4.704492 46 H 6.026176 3.695170 5.057652 4.147409 2.703048 47 H 6.738486 4.604677 4.640316 2.471161 1.101622 48 H 4.656169 4.320596 4.245058 3.693165 2.754570 16 17 18 19 20 16 C 0.000000 17 C 1.358177 0.000000 18 C 2.478156 1.496108 0.000000 19 H 3.079752 2.170429 1.100367 0.000000 20 H 3.320316 2.163712 1.094762 1.766244 0.000000 21 C 2.262816 1.448393 2.691126 3.220250 2.952610 22 C 2.264845 2.300463 3.777312 4.320653 4.213424 23 N 1.404104 2.268359 3.684114 4.264313 4.372042 24 H 2.130727 3.200259 4.555450 5.052175 5.320651 25 C 3.631390 3.637149 5.072138 5.569111 5.381089 26 C 4.591846 4.209659 5.465468 5.896009 5.546705 27 C 4.597799 3.818409 4.791341 5.159273 4.670663 28 C 3.648776 2.625494 3.430657 3.814903 3.300290 29 H 4.207189 2.965480 3.281339 3.549632 2.881913 30 H 5.631202 4.746979 5.545150 5.843370 5.272499 31 H 5.622081 5.294886 6.547231 6.958267 6.594691 32 H 4.168782 4.460817 5.941712 6.446977 6.332471 33 C 2.423043 3.478747 4.040493 4.129303 5.108348 34 C 3.063395 3.690452 4.024298 3.738266 5.110553 35 C 4.305787 4.924664 5.319908 4.900856 6.384708 36 C 4.851841 5.723046 6.325305 6.062919 7.402506 37 C 4.465641 5.580256 6.333197 6.309768 7.398482 38 C 3.359400 4.591175 5.349308 5.510179 6.385469 39 H 3.597680 4.933879 5.758355 6.098025 6.726502 40 O 5.648620 6.813833 7.657991 7.667676 8.708272 41 C 6.617616 7.655563 8.396851 8.231611 9.469570 42 O 6.155472 7.008701 7.647749 7.330310 8.714599 43 H 7.316717 8.338228 9.186338 9.030001 10.238099 44 H 7.246561 8.306591 8.918315 8.731213 10.007227 45 H 5.054074 5.449096 5.697040 5.087227 6.710499 46 H 3.024581 3.254330 3.274260 2.791610 4.327756 47 H 2.157577 3.335491 3.873270 4.474278 4.717787 48 H 2.760328 2.608196 2.112234 3.045149 2.392657 21 22 23 24 25 21 C 0.000000 22 C 1.417573 0.000000 23 N 2.282358 1.405450 0.000000 24 H 3.228313 2.145325 1.010138 0.000000 25 C 2.461971 1.392394 2.532825 2.902211 0.000000 26 C 2.793232 2.379200 3.735769 4.242217 1.390860 27 C 2.402588 2.760229 4.146069 4.880456 2.436213 28 C 1.401501 2.429175 3.600426 4.494217 2.843105 29 H 2.166788 3.422583 4.448631 5.388123 3.930701 30 H 3.390877 3.847266 5.232354 5.962536 3.410288 31 H 3.879911 3.371115 4.658508 5.033485 2.147950 32 H 3.448014 2.164448 2.856407 2.858205 1.087125 33 C 4.430643 4.179804 3.012587 2.873157 5.339506 34 C 4.604712 4.598283 3.747353 3.743344 5.726130 35 C 5.634088 5.482636 4.712927 4.504583 6.415091 36 C 6.326382 5.877494 4.967986 4.481452 6.663670 37 C 6.186604 5.537205 4.422691 3.763448 6.311731 38 C 5.322947 4.720481 3.445002 2.881154 5.658252 39 H 5.622188 4.888567 3.522861 2.862396 5.761838 40 O 7.291649 6.468317 5.381815 4.562307 7.046323 41 C 8.130227 7.407618 6.439271 5.690312 7.957725 42 O 7.489709 6.950682 6.122095 5.536811 7.567344 43 H 8.658626 7.830871 6.964691 6.154899 8.207465 44 H 8.916533 8.261879 7.207794 6.485792 8.902677 45 H 6.100755 6.097334 5.508840 5.389719 6.981288 46 H 4.269084 4.595803 3.962744 4.220464 5.798715 47 H 4.361796 4.106982 2.812788 2.879362 5.316124 48 H 3.818083 4.472011 3.940851 4.682404 5.778871 26 27 28 29 30 26 C 0.000000 27 C 1.406882 0.000000 28 C 2.434446 1.388305 0.000000 29 H 3.421430 2.155658 1.087628 0.000000 30 H 2.156766 1.087243 2.146114 2.480605 0.000000 31 H 1.086940 2.157127 3.408329 4.304675 2.466911 32 H 2.166166 3.428066 3.930204 5.017802 4.313830 33 C 6.457640 6.635513 5.763238 6.276373 7.666229 34 C 6.666300 6.686265 5.770884 6.154666 7.635364 35 C 7.343221 7.472785 6.707149 7.130225 8.384135 36 C 7.734484 8.094660 7.475290 8.041380 9.053770 37 C 7.533389 8.034226 7.454558 8.122843 9.061386 38 C 6.919578 7.354387 6.675081 7.330628 8.416765 39 H 7.094173 7.626600 7.003832 7.713748 8.710060 40 O 8.306562 8.972384 8.536472 9.281801 9.994763 41 C 9.123198 9.730740 9.296253 9.983188 10.702594 42 O 8.610298 9.064363 8.568401 9.165038 9.985670 43 H 9.343495 10.057288 9.761312 10.505510 10.998415 44 H 10.089024 10.645002 10.124368 10.762221 11.630394 45 H 7.765197 7.784967 7.021069 7.341523 8.611296 46 H 6.565717 6.358187 5.308550 5.520182 7.237436 47 H 6.465307 6.638881 5.735519 6.248216 7.685401 48 H 6.416084 5.987753 4.765615 4.793248 6.816444 31 32 33 34 35 31 H 0.000000 32 H 2.495883 0.000000 33 C 7.394217 5.563833 0.000000 34 C 7.603676 6.070870 1.392639 0.000000 35 C 8.179798 6.630910 2.442981 1.404595 0.000000 36 C 8.482604 6.655482 2.761664 2.372089 1.377946 37 C 8.271671 6.171109 2.379301 2.745711 2.418668 38 C 7.742454 5.609241 1.409946 2.432889 2.846147 39 H 7.881008 5.600411 2.180725 3.421844 3.931152 40 O 8.927731 6.710795 3.704912 4.105907 3.567878 41 C 9.717962 7.666525 4.538735 4.529775 3.573961 42 O 9.253070 7.441912 4.121910 3.699785 2.485297 43 H 9.831634 7.808920 5.413784 5.401662 4.399768 44 H 10.725158 8.639584 4.996991 4.994533 4.056584 45 H 8.578740 7.267811 3.429830 2.178470 1.085260 46 H 7.554377 6.322340 2.142532 1.086901 2.155399 47 H 7.420850 5.540833 2.164408 3.419907 4.603935 48 H 7.468301 6.456448 4.209693 4.772197 6.176747 36 37 38 39 40 36 C 0.000000 37 C 1.392548 0.000000 38 C 2.423677 1.377952 0.000000 39 H 3.411135 2.153968 1.085443 0.000000 40 O 2.261060 1.377351 2.481534 2.807637 0.000000 41 C 2.222072 2.222368 3.572043 4.117265 1.430604 42 O 1.377631 2.262189 3.571645 4.415114 2.310489 43 H 3.081827 3.082223 4.399551 4.856497 2.069728 44 H 2.807363 2.806995 4.049932 4.527622 2.074830 45 H 2.153644 3.407524 3.931287 5.016368 4.413118 46 H 3.360109 3.831876 3.410264 4.312388 5.190559 47 H 4.795092 3.997348 2.628123 2.399185 5.044677 48 H 6.910825 6.537145 5.288204 5.332896 7.767159 41 42 43 44 45 41 C 0.000000 42 O 1.430535 0.000000 43 H 1.092247 2.070382 0.000000 44 H 1.101190 2.074392 1.810131 0.000000 45 H 4.125653 2.812293 4.854746 4.555769 0.000000 46 H 5.560478 4.616819 6.415243 6.002607 2.503527 47 H 6.190990 6.089958 7.017817 6.568342 5.562172 48 H 8.735247 8.286647 9.589034 9.129528 6.808054 46 47 48 46 H 0.000000 47 H 3.749762 0.000000 48 H 4.346466 2.981939 0.000000 Stoichiometry C22H19N3O4 Framework group C1[X(C22H19N3O4)] Deg. of freedom 138 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.491739 0.290842 -0.250788 2 7 0 1.250411 1.088119 -0.416818 3 6 0 1.397049 2.375962 -0.848850 4 6 0 2.416918 3.183348 -0.055741 5 7 0 3.622426 2.442138 0.285156 6 6 0 3.738670 1.091494 0.140405 7 8 0 4.776371 0.471262 0.348377 8 6 0 4.780310 3.239618 0.675757 9 1 0 5.442521 3.469457 -0.173434 10 1 0 4.413075 4.181327 1.093833 11 1 0 5.349469 2.670719 1.411566 12 1 0 1.920462 3.545637 0.861540 13 1 0 2.675654 4.061788 -0.652952 14 8 0 0.704379 2.896978 -1.709990 15 6 0 0.056160 0.389868 -0.968903 16 6 0 0.208706 -1.072471 -0.666957 17 6 0 1.132138 -1.684950 0.118400 18 6 0 2.281644 -0.910299 0.681332 19 1 0 2.098737 -0.574323 1.713065 20 1 0 3.209747 -1.490852 0.690692 21 6 0 0.775755 -3.086773 0.194077 22 6 0 -0.401945 -3.251607 -0.577522 23 7 0 -0.725553 -2.006301 -1.143016 24 1 0 -1.646415 -1.748143 -1.468202 25 6 0 -1.033998 -4.484216 -0.718749 26 6 0 -0.465103 -5.575251 -0.070294 27 6 0 0.710910 -5.436851 0.689413 28 6 0 1.337460 -4.205359 0.824517 29 1 0 2.245678 -4.108365 1.414997 30 1 0 1.132200 -6.312266 1.177532 31 1 0 -0.930525 -6.553950 -0.153785 32 1 0 -1.936620 -4.587489 -1.315782 33 6 0 -1.235807 0.832972 -0.274770 34 6 0 -1.268027 0.935741 1.113699 35 6 0 -2.452651 1.240890 1.803943 36 6 0 -3.591110 1.410680 1.046436 37 6 0 -3.571318 1.282634 -0.340071 38 6 0 -2.414686 0.994094 -1.031229 39 1 0 -2.401286 0.936086 -2.115038 40 8 0 -4.847828 1.439661 -0.832982 41 6 0 -5.599046 1.958719 0.268327 42 8 0 -4.879878 1.655458 1.467185 43 1 0 -6.580125 1.479608 0.298974 44 1 0 -5.691869 3.051104 0.164900 45 1 0 -2.475427 1.317923 2.886227 46 1 0 -0.357092 0.752604 1.677625 47 1 0 -0.032060 0.563207 -2.053219 48 1 0 2.745922 -0.143128 -1.231108 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1787201 0.1460613 0.0887859 Standard basis: 6-31G(d) (6D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 888 primitive gaussians, 473 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2725.7333975239 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 473 RedAO= T EigKep= 3.43D-04 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-13362/179473/Gau-10091.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.982906 0.010293 0.001408 0.183815 Ang= 21.22 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1314.92904602 A.U. after 17 cycles NFock= 17 Conv=0.35D-08 -V/T= 2.0092 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 -0.000806044 0.003615669 -0.003728067 2 7 -0.012397710 -0.003951542 -0.000813741 3 6 0.008055111 0.007990842 0.002699262 4 6 -0.001670491 0.003368230 -0.000596897 5 7 -0.001978187 0.003744477 -0.001344291 6 6 0.003317207 -0.006684071 0.005233134 7 8 0.003578206 0.003518341 -0.000730705 8 6 -0.002262271 -0.002178484 -0.002258411 9 1 -0.001952220 -0.001431309 0.001879444 10 1 0.002060123 -0.002535618 -0.002017429 11 1 0.003373945 0.000523092 -0.000455044 12 1 -0.001556888 0.001026994 -0.000446507 13 1 -0.000479053 0.000912863 -0.000738710 14 8 0.002573679 -0.002438982 0.005186155 15 6 0.000089487 -0.009762040 -0.004294807 16 6 -0.021892718 0.002764120 0.008917533 17 6 0.000701437 -0.006773117 -0.003799933 18 6 -0.000346871 -0.000626275 -0.001084352 19 1 -0.000041985 0.000577778 -0.000347389 20 1 0.000477348 0.000393023 0.000649482 21 6 0.004371368 0.003571435 0.000237298 22 6 0.002078252 0.013101135 0.007847396 23 7 0.009485136 -0.010482259 -0.011517550 24 1 -0.000621809 -0.000406450 -0.000552354 25 6 -0.002390704 -0.000361793 0.001078656 26 6 -0.000979632 -0.001283817 -0.000527679 27 6 -0.001254113 -0.002264719 -0.000837877 28 6 0.002317158 -0.000288204 -0.001115806 29 1 -0.000362142 0.000109033 0.000134936 30 1 0.000218651 0.000381441 0.000122530 31 1 0.000002202 0.000490336 0.000417608 32 1 -0.000111478 -0.000421637 -0.000228092 33 6 0.000405263 0.005440543 -0.001245979 34 6 0.002820798 -0.003127165 0.001688549 35 6 0.002041678 -0.002260430 -0.001214713 36 6 -0.001967915 -0.000364991 0.002367075 37 6 -0.001547350 -0.000825737 0.002938930 38 6 0.001850204 0.003681519 -0.003057126 39 1 -0.000553618 0.000096965 0.000326767 40 8 0.001004817 0.001066888 -0.000893860 41 6 0.000109179 0.000142565 0.001245290 42 8 0.000790162 0.000720416 -0.000669798 43 1 0.000063300 -0.000129835 -0.000413888 44 1 -0.000498832 -0.000268886 0.000064044 45 1 -0.000242753 0.000331301 0.000149503 46 1 0.000412680 0.001592393 0.001636312 47 1 0.003316222 -0.001289723 -0.000173757 48 1 0.000401173 0.000995682 0.000284861 ------------------------------------------------------------------- Cartesian Forces: Max 0.021892718 RMS 0.003801521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012189358 RMS 0.002173316 Search for a local minimum. Step number 16 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 16 15 DE= 6.49D-03 DEPred=-1.09D-03 R=-5.97D+00 Trust test=-5.97D+00 RLast= 2.46D+00 DXMaxT set to 6.82D-01 ITU= -1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.75332. Iteration 1 RMS(Cart)= 0.23636196 RMS(Int)= 0.05378948 Iteration 2 RMS(Cart)= 0.12353896 RMS(Int)= 0.01251168 Iteration 3 RMS(Cart)= 0.01809058 RMS(Int)= 0.00091813 Iteration 4 RMS(Cart)= 0.00060209 RMS(Int)= 0.00077818 Iteration 5 RMS(Cart)= 0.00000098 RMS(Int)= 0.00077818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80554 0.00104 -0.00596 0.00000 -0.00512 2.80042 R2 2.89623 0.00219 -0.00483 0.00000 -0.00495 2.89128 R3 2.90042 0.00065 0.00907 0.00000 0.00896 2.90938 R4 2.08210 0.00001 -0.00215 0.00000 -0.00215 2.07995 R5 2.58188 0.01219 0.00163 0.00000 0.00278 2.58466 R6 2.81473 -0.00133 0.00537 0.00000 0.00538 2.82011 R7 2.87898 -0.00006 0.00561 0.00000 0.00546 2.88444 R8 2.30888 -0.00026 0.00114 0.00000 0.00114 2.31002 R9 2.75074 0.00214 -0.00594 0.00000 -0.00678 2.74396 R10 2.08652 -0.00160 -0.00163 0.00000 -0.00163 2.08490 R11 2.06600 0.00074 0.00189 0.00000 0.00189 2.06789 R12 2.57635 -0.00375 -0.00719 0.00000 -0.00814 2.56821 R13 2.75747 0.00117 -0.00089 0.00000 -0.00089 2.75658 R14 2.31810 -0.00019 0.00070 0.00000 0.00070 2.31880 R15 2.08082 -0.00219 -0.00524 0.00000 -0.00524 2.07559 R16 2.06704 -0.00070 0.00411 0.00000 0.00411 2.07115 R17 2.06058 0.00078 0.00023 0.00000 0.00023 2.06082 R18 2.83640 0.00525 0.00814 0.00000 0.00824 2.84464 R19 2.89525 0.00185 -0.00502 0.00000 -0.00502 2.89023 R20 2.08176 -0.00280 0.00130 0.00000 0.00130 2.08306 R21 2.56658 0.00630 0.01164 0.00000 0.01185 2.57843 R22 2.65337 -0.01005 -0.01847 0.00000 -0.01847 2.63490 R23 2.82723 0.00147 -0.00032 0.00000 -0.00033 2.82690 R24 2.73707 -0.00501 -0.00729 0.00000 -0.00721 2.72986 R25 2.07939 -0.00051 0.00027 0.00000 0.00027 2.07966 R26 2.06880 -0.00072 0.00073 0.00000 0.00073 2.06953 R27 2.67882 0.00205 0.00704 0.00000 0.00697 2.68579 R28 2.64845 0.00174 0.00344 0.00000 0.00345 2.65190 R29 2.65592 -0.01100 -0.01939 0.00000 -0.01951 2.63640 R30 2.63124 0.00324 0.00479 0.00000 0.00479 2.63603 R31 1.90888 -0.00033 0.00066 0.00000 0.00066 1.90954 R32 2.62835 0.00164 -0.00011 0.00000 -0.00012 2.62822 R33 2.05437 -0.00017 0.00013 0.00000 0.00013 2.05450 R34 2.65862 0.00138 0.00253 0.00000 0.00252 2.66114 R35 2.05402 -0.00026 0.00007 0.00000 0.00007 2.05409 R36 2.62352 0.00241 0.00075 0.00000 0.00075 2.62426 R37 2.05459 -0.00040 -0.00025 0.00000 -0.00025 2.05434 R38 2.05532 -0.00038 -0.00011 0.00000 -0.00011 2.05521 R39 2.63171 0.00499 0.00640 0.00000 0.00639 2.63810 R40 2.66441 0.00063 -0.00078 0.00000 -0.00078 2.66363 R41 2.65430 0.00112 -0.00104 0.00000 -0.00104 2.65326 R42 2.05395 -0.00160 -0.00059 0.00000 -0.00059 2.05335 R43 2.60394 0.00284 0.00324 0.00000 0.00325 2.60719 R44 2.05084 -0.00035 -0.00028 0.00000 -0.00028 2.05056 R45 2.63153 0.00068 -0.00055 0.00000 -0.00054 2.63099 R46 2.60335 -0.00050 -0.00195 0.00000 -0.00195 2.60139 R47 2.60395 0.00274 0.00133 0.00000 0.00133 2.60529 R48 2.60282 -0.00062 -0.00088 0.00000 -0.00088 2.60193 R49 2.05119 0.00033 0.00013 0.00000 0.00013 2.05132 R50 2.70345 0.00051 0.00101 0.00000 0.00101 2.70446 R51 2.70332 0.00035 0.00144 0.00000 0.00145 2.70476 R52 2.06405 -0.00026 0.00061 0.00000 0.00061 2.06466 R53 2.08095 -0.00044 -0.00071 0.00000 -0.00071 2.08023 A1 2.01337 -0.00017 0.02291 0.00000 0.02555 2.03892 A2 1.95382 -0.00111 -0.00760 0.00000 -0.00756 1.94626 A3 1.88064 0.00036 -0.00844 0.00000 -0.00941 1.87123 A4 1.94463 0.00043 -0.02189 0.00000 -0.02444 1.92019 A5 1.81849 0.00006 0.00252 0.00000 0.00278 1.82128 A6 1.83764 0.00063 0.01346 0.00000 0.01390 1.85154 A7 2.03960 -0.00196 0.06787 0.00000 0.07538 2.11499 A8 2.04890 0.00136 -0.02895 0.00000 -0.02646 2.02244 A9 1.99404 0.00132 0.07542 0.00000 0.07529 2.06934 A10 1.98971 0.00044 0.03851 0.00000 0.04339 2.03310 A11 2.16999 0.00070 0.00590 0.00000 0.00350 2.17349 A12 2.11816 -0.00119 -0.04165 0.00000 -0.04391 2.07425 A13 1.98937 0.00060 0.03104 0.00000 0.03281 2.02219 A14 1.88113 -0.00088 -0.00509 0.00000 -0.00531 1.87582 A15 1.87535 -0.00046 -0.02050 0.00000 -0.02123 1.85412 A16 1.92292 -0.00103 0.00752 0.00000 0.00747 1.93039 A17 1.91886 0.00135 -0.00959 0.00000 -0.01051 1.90835 A18 1.87191 0.00040 -0.00663 0.00000 -0.00643 1.86548 A19 2.15341 0.00038 -0.00035 0.00000 0.00173 2.15514 A20 2.02813 0.00669 0.01062 0.00000 0.01106 2.03919 A21 2.09693 -0.00705 -0.00918 0.00000 -0.00877 2.08817 A22 2.06607 0.00266 0.00351 0.00000 0.00527 2.07134 A23 2.05713 0.00415 0.00086 0.00000 0.00000 2.05713 A24 2.15920 -0.00673 -0.00391 0.00000 -0.00479 2.15441 A25 1.96584 -0.00433 -0.02521 0.00000 -0.02524 1.94061 A26 1.88223 0.00354 0.02643 0.00000 0.02641 1.90864 A27 1.88565 0.00445 0.00599 0.00000 0.00599 1.89165 A28 1.89333 0.00057 0.00258 0.00000 0.00253 1.89586 A29 1.89167 -0.00033 0.01163 0.00000 0.01162 1.90329 A30 1.94604 -0.00407 -0.02211 0.00000 -0.02209 1.92395 A31 1.87619 0.00278 -0.00242 0.00000 -0.00111 1.87508 A32 1.95262 -0.00429 0.03998 0.00000 0.04013 1.99274 A33 1.93401 -0.00140 -0.03884 0.00000 -0.03911 1.89490 A34 1.85077 0.00711 0.04347 0.00000 0.04326 1.89403 A35 1.93847 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-0.00173 2.13388 A54 2.26405 0.00055 0.00488 0.00000 0.00490 2.26896 A55 1.87514 0.00387 0.01120 0.00000 0.01132 1.88646 A56 2.14808 -0.00116 0.00212 0.00000 0.00225 2.15033 A57 2.17229 -0.00259 0.00359 0.00000 0.00364 2.17593 A58 2.05043 0.00026 0.00051 0.00000 0.00050 2.05093 A59 2.11378 0.00035 0.00154 0.00000 0.00155 2.11532 A60 2.11897 -0.00060 -0.00205 0.00000 -0.00205 2.11693 A61 2.11355 0.00035 0.00127 0.00000 0.00126 2.11481 A62 2.08905 -0.00077 -0.00295 0.00000 -0.00294 2.08611 A63 2.08057 0.00042 0.00167 0.00000 0.00168 2.08226 A64 2.11421 -0.00021 -0.00011 0.00000 -0.00012 2.11409 A65 2.07959 0.00032 0.00072 0.00000 0.00072 2.08031 A66 2.08939 -0.00011 -0.00060 0.00000 -0.00060 2.08879 A67 2.07525 -0.00002 0.00091 0.00000 0.00093 2.07618 A68 2.10333 0.00008 -0.00032 0.00000 -0.00033 2.10299 A69 2.10459 -0.00006 -0.00057 0.00000 -0.00058 2.10401 A70 2.08582 0.00620 0.01104 0.00000 0.01109 2.09691 A71 2.08868 -0.00503 -0.00671 0.00000 -0.00666 2.08202 A72 2.10265 -0.00104 -0.00202 0.00000 -0.00201 2.10064 A73 2.12409 0.00019 0.00076 0.00000 0.00076 2.12485 A74 2.07769 0.00031 0.00026 0.00000 0.00030 2.07798 A75 2.08115 -0.00049 -0.00084 0.00000 -0.00080 2.08035 A76 2.04141 0.00001 -0.00052 0.00000 -0.00053 2.04088 A77 2.12139 0.00025 0.00143 0.00000 0.00144 2.12283 A78 2.12016 -0.00025 -0.00077 0.00000 -0.00076 2.11940 A79 2.12266 -0.00002 0.00029 0.00000 0.00029 2.12295 A80 2.24837 0.00020 -0.00098 0.00000 -0.00099 2.24738 A81 1.91105 -0.00016 0.00082 0.00000 0.00082 1.91187 A82 2.13010 0.00015 0.00003 0.00000 0.00003 2.13012 A83 1.90992 0.00014 0.00079 0.00000 0.00079 1.91071 A84 2.24248 -0.00028 -0.00081 0.00000 -0.00082 2.24166 A85 2.04502 0.00073 0.00146 0.00000 0.00145 2.04647 A86 2.11680 0.00015 0.00220 0.00000 0.00222 2.11902 A87 2.12044 -0.00088 -0.00327 0.00000 -0.00326 2.11718 A88 1.82609 0.00015 0.00259 0.00000 0.00261 1.82870 A89 1.87994 -0.00028 0.00029 0.00000 0.00031 1.88026 A90 1.91146 0.00007 -0.00039 0.00000 -0.00039 1.91106 A91 1.90909 -0.00002 0.00044 0.00000 0.00043 1.90953 A92 1.91246 0.00006 -0.00110 0.00000 -0.00110 1.91136 A93 1.90857 0.00016 0.00041 0.00000 0.00040 1.90897 A94 1.94127 0.00000 0.00036 0.00000 0.00036 1.94163 A95 1.82556 0.00031 0.00285 0.00000 0.00287 1.82843 D1 0.53738 -0.00060 -0.31807 0.00000 -0.31633 0.22105 D2 3.00443 0.00095 -0.05945 0.00000 -0.05781 2.94662 D3 2.78543 -0.00119 -0.33602 0.00000 -0.33548 2.44995 D4 -1.03071 0.00037 -0.07740 0.00000 -0.07696 -1.10767 D5 -1.48523 -0.00082 -0.32890 0.00000 -0.32839 -1.81362 D6 0.98181 0.00074 -0.07028 0.00000 -0.06987 0.91194 D7 -0.01491 -0.00232 0.07241 0.00000 0.07324 0.05833 D8 3.08567 -0.00056 0.08850 0.00000 0.08866 -3.10886 D9 -2.26748 -0.00098 0.08353 0.00000 0.08429 -2.18319 D10 0.83310 0.00077 0.09962 0.00000 0.09971 0.93281 D11 2.04279 -0.00194 0.07629 0.00000 0.07751 2.12029 D12 -1.13982 -0.00018 0.09238 0.00000 0.09293 -1.04689 D13 0.95809 -0.00031 -0.04541 0.00000 -0.04618 0.91192 D14 -1.18054 -0.00009 -0.04456 0.00000 -0.04543 -1.22598 D15 3.06356 0.00052 -0.03695 0.00000 -0.03769 3.02587 D16 -3.04139 -0.00114 -0.03920 0.00000 -0.03853 -3.07992 D17 1.10316 -0.00093 -0.03834 0.00000 -0.03779 1.06537 D18 -0.93592 -0.00032 -0.03073 0.00000 -0.03005 -0.96597 D19 -1.08052 -0.00054 -0.03931 0.00000 -0.03922 -1.11974 D20 3.06403 -0.00032 -0.03846 0.00000 -0.03848 3.02555 D21 1.02495 0.00029 -0.03085 0.00000 -0.03074 0.99421 D22 -0.88338 0.00289 0.36586 0.00000 0.36445 -0.51893 D23 2.36798 0.00349 0.33071 0.00000 0.32923 2.69721 D24 2.91198 0.00131 0.13452 0.00000 0.13752 3.04950 D25 -0.11984 0.00191 0.09937 0.00000 0.10230 -0.01754 D26 0.43193 -0.00012 0.17044 0.00000 0.16990 0.60183 D27 2.45700 0.00779 0.24678 0.00000 0.24607 2.70307 D28 -1.68924 0.00051 0.21971 0.00000 0.21907 -1.47017 D29 2.91610 0.00016 0.42163 0.00000 0.42271 -2.94438 D30 -1.34202 0.00807 0.49797 0.00000 0.49888 -0.84314 D31 0.79492 0.00079 0.47090 0.00000 0.47189 1.26681 D32 0.71458 -0.00289 -0.16561 0.00000 -0.16501 0.54957 D33 -1.42557 -0.00133 -0.19302 0.00000 -0.19322 -1.61878 D34 2.84533 -0.00112 -0.17303 0.00000 -0.17287 2.67246 D35 -2.53316 -0.00334 -0.12995 0.00000 -0.12897 -2.66213 D36 1.60988 -0.00178 -0.15736 0.00000 -0.15718 1.45270 D37 -0.40241 -0.00157 -0.13737 0.00000 -0.13684 -0.53924 D38 -0.20569 0.00069 -0.08591 0.00000 -0.08639 -0.29209 D39 2.83164 0.00056 0.05854 0.00000 0.05800 2.88964 D40 1.91142 -0.00081 -0.06389 0.00000 -0.06370 1.84772 D41 -1.33444 -0.00093 0.08057 0.00000 0.08070 -1.25374 D42 -2.31232 -0.00012 -0.07333 0.00000 -0.07347 -2.38578 D43 0.72501 -0.00024 0.07112 0.00000 0.07093 0.79594 D44 -0.12388 0.00073 0.12213 0.00000 0.12204 -0.00184 D45 3.06130 -0.00143 0.10496 0.00000 0.10556 -3.11632 D46 3.12590 0.00005 -0.02681 0.00000 -0.02736 3.09854 D47 0.02790 -0.00210 -0.04398 0.00000 -0.04384 -0.01593 D48 -1.62060 0.00027 0.36053 0.00000 0.36045 -1.26015 D49 0.46803 0.00069 0.36536 0.00000 0.36532 0.83335 D50 2.57374 0.00037 0.35761 0.00000 0.35753 2.93127 D51 1.42033 0.00059 0.49958 0.00000 0.49963 1.91995 D52 -2.77423 0.00101 0.50440 0.00000 0.50450 -2.26973 D53 -0.66852 0.00069 0.49665 0.00000 0.49671 -0.17181 D54 0.15349 0.00002 -0.16981 0.00000 -0.16957 -0.01608 D55 -3.06804 0.00014 -0.10101 0.00000 -0.10094 3.11420 D56 -1.93763 -0.00015 -0.24133 0.00000 -0.24110 -2.17873 D57 1.12402 -0.00003 -0.17253 0.00000 -0.17247 0.95155 D58 2.27188 -0.00068 -0.23036 0.00000 -0.23010 2.04177 D59 -0.94966 -0.00056 -0.16156 0.00000 -0.16147 -1.11113 D60 -0.78881 -0.00376 -0.25091 0.00000 -0.25095 -1.03975 D61 2.47004 -0.00495 -0.27723 0.00000 -0.27725 2.19279 D62 1.25164 0.00155 -0.20075 0.00000 -0.20078 1.05087 D63 -1.77269 0.00036 -0.22707 0.00000 -0.22708 -1.99977 D64 -2.93929 0.00276 -0.21332 0.00000 -0.21327 3.13063 D65 0.31956 0.00157 -0.23964 0.00000 -0.23958 0.07999 D66 -0.13522 0.00008 0.05335 0.00000 0.05349 -0.08173 D67 3.04343 0.00009 0.05656 0.00000 0.05663 3.10006 D68 3.07962 -0.00035 -0.00956 0.00000 -0.00951 3.07011 D69 -0.02492 -0.00034 -0.00635 0.00000 -0.00637 -0.03129 D70 -3.02774 0.00057 -0.05399 0.00000 -0.05371 -3.08145 D71 -0.30780 0.00033 -0.01141 0.00000 -0.01121 -0.31901 D72 0.04728 0.00038 0.00338 0.00000 0.00337 0.05065 D73 2.76721 0.00014 0.04596 0.00000 0.04588 2.81309 D74 -0.42478 -0.00004 0.06059 0.00000 0.06028 -0.36450 D75 1.69340 -0.00019 0.05809 0.00000 0.05803 1.75143 D76 -2.47741 -0.00018 0.05165 0.00000 0.05141 -2.42600 D77 2.66914 -0.00012 0.05677 0.00000 0.05657 2.72572 D78 -1.49586 -0.00027 0.05427 0.00000 0.05432 -1.44154 D79 0.61651 -0.00026 0.04783 0.00000 0.04770 0.66422 D80 -0.00670 0.00033 0.00727 0.00000 0.00732 0.00061 D81 3.12573 0.00019 0.00847 0.00000 0.00851 3.13424 D82 -3.10522 0.00034 0.01036 0.00000 0.01029 -3.09493 D83 0.02721 0.00020 0.01156 0.00000 0.01148 0.03870 D84 0.03533 -0.00015 -0.00547 0.00000 -0.00551 0.02982 D85 -3.13386 -0.00011 0.00173 0.00000 0.00173 -3.13213 D86 -3.09876 -0.00003 -0.00646 0.00000 -0.00650 -3.10526 D87 0.01524 0.00001 0.00073 0.00000 0.00074 0.01598 D88 3.13514 0.00010 -0.00026 0.00000 -0.00025 3.13489 D89 0.00036 0.00007 -0.00264 0.00000 -0.00264 -0.00228 D90 -0.01648 -0.00007 0.00105 0.00000 0.00105 -0.01542 D91 3.13192 -0.00010 -0.00133 0.00000 -0.00133 3.13059 D92 -0.05023 -0.00021 0.00132 0.00000 0.00136 -0.04888 D93 -2.76283 -0.00043 -0.04165 0.00000 -0.04155 -2.80438 D94 3.12167 -0.00022 -0.00648 0.00000 -0.00648 3.11518 D95 0.40907 -0.00044 -0.04945 0.00000 -0.04939 0.35968 D96 -0.00227 0.00005 -0.00217 0.00000 -0.00218 -0.00446 D97 -3.14146 -0.00002 -0.00177 0.00000 -0.00178 3.13995 D98 3.10517 0.00008 0.00662 0.00000 0.00665 3.11182 D99 -0.03401 0.00002 0.00702 0.00000 0.00705 -0.02696 D100 -0.00916 -0.00004 0.00183 0.00000 0.00184 -0.00732 D101 3.13845 -0.00005 0.00137 0.00000 0.00138 3.13982 D102 3.13001 0.00003 0.00144 0.00000 0.00144 3.13146 D103 -0.00557 0.00001 0.00098 0.00000 0.00098 -0.00458 D104 0.00769 -0.00002 -0.00008 0.00000 -0.00008 0.00761 D105 -3.13435 0.00004 0.00043 0.00000 0.00043 -3.13393 D106 -3.13989 -0.00001 0.00036 0.00000 0.00037 -3.13952 D107 0.00125 0.00006 0.00087 0.00000 0.00087 0.00213 D108 0.00554 0.00007 -0.00138 0.00000 -0.00138 0.00416 D109 3.14032 0.00010 0.00101 0.00000 0.00101 3.14132 D110 -3.13560 0.00001 -0.00189 0.00000 -0.00189 -3.13749 D111 -0.00082 0.00003 0.00049 0.00000 0.00050 -0.00033 D112 -3.05788 -0.00012 -0.02503 0.00000 -0.02500 -3.08288 D113 0.05909 0.00036 -0.00080 0.00000 -0.00077 0.05832 D114 -0.03450 0.00082 0.00129 0.00000 0.00129 -0.03322 D115 3.08247 0.00129 0.02552 0.00000 0.02551 3.10798 D116 3.04753 0.00097 0.03203 0.00000 0.03208 3.07961 D117 -0.13966 0.00102 0.04349 0.00000 0.04352 -0.09614 D118 0.02435 -0.00072 0.00483 0.00000 0.00482 0.02917 D119 3.12034 -0.00067 0.01628 0.00000 0.01627 3.13661 D120 0.02022 -0.00037 -0.00527 0.00000 -0.00527 0.01495 D121 3.13889 0.00005 0.00490 0.00000 0.00489 -3.13940 D122 -3.09671 -0.00085 -0.02955 0.00000 -0.02954 -3.12625 D123 0.02196 -0.00044 -0.01938 0.00000 -0.01938 0.00258 D124 0.00285 -0.00013 0.00320 0.00000 0.00320 0.00605 D125 3.08838 0.00044 0.00652 0.00000 0.00652 3.09490 D126 -3.11583 -0.00055 -0.00697 0.00000 -0.00697 -3.12281 D127 -0.03031 0.00001 -0.00365 0.00000 -0.00365 -0.03396 D128 -0.01212 0.00020 0.00302 0.00000 0.00302 -0.00910 D129 3.09261 0.00052 0.00313 0.00000 0.00313 3.09574 D130 -3.10738 -0.00028 0.00032 0.00000 0.00032 -3.10706 D131 -0.00265 0.00004 0.00043 0.00000 0.00043 -0.00222 D132 2.98053 -0.00036 0.00764 0.00000 0.00764 2.98816 D133 -0.21171 0.00015 0.01064 0.00000 0.01063 -0.20107 D134 -0.00167 0.00021 -0.00703 0.00000 -0.00702 -0.00868 D135 -3.09756 0.00014 -0.01861 0.00000 -0.01860 -3.11616 D136 -3.09885 -0.00019 -0.00719 0.00000 -0.00719 -3.10604 D137 0.08845 -0.00027 -0.01878 0.00000 -0.01877 0.06967 D138 0.21582 -0.00023 -0.01128 0.00000 -0.01128 0.20454 D139 -2.96569 0.00013 -0.01114 0.00000 -0.01114 -2.97682 D140 -0.34684 0.00041 0.01835 0.00000 0.01835 -0.32849 D141 -2.42559 0.00047 0.01972 0.00000 0.01972 -2.40587 D142 1.72592 0.00044 0.01925 0.00000 0.01925 1.74517 D143 0.34513 -0.00036 -0.01801 0.00000 -0.01801 0.32711 D144 2.42324 -0.00041 -0.01893 0.00000 -0.01893 2.40431 D145 -1.72797 -0.00027 -0.01893 0.00000 -0.01894 -1.74691 Item Value Threshold Converged? Maximum Force 0.012189 0.000450 NO RMS Force 0.002173 0.000300 NO Maximum Displacement 1.407835 0.001800 NO RMS Displacement 0.340057 0.001200 NO Predicted change in Energy=-2.542630D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.258310 -0.241503 -0.005151 2 7 0 0.215743 0.076011 1.441727 3 6 0 1.131399 0.918955 2.008947 4 6 0 2.513751 0.956786 1.362800 5 7 0 2.550057 0.721496 -0.069588 6 6 0 1.523184 0.164616 -0.764137 7 8 0 1.564486 -0.057419 -1.970231 8 6 0 3.786327 1.066861 -0.762568 9 1 0 3.908886 2.155824 -0.836867 10 1 0 4.639229 0.655476 -0.210707 11 1 0 3.747386 0.643695 -1.766901 12 1 0 3.147270 0.225215 1.892597 13 1 0 2.924906 1.947834 1.577800 14 8 0 0.936897 1.571405 3.024213 15 6 0 -1.110646 -0.087808 2.105750 16 6 0 -1.801096 -1.254938 1.452244 17 6 0 -1.348048 -2.034395 0.428079 18 6 0 -0.060239 -1.724785 -0.267265 19 1 0 0.766550 -2.359284 0.086220 20 1 0 -0.129403 -1.862466 -1.351521 21 6 0 -2.343256 -3.055188 0.194944 22 6 0 -3.389052 -2.827493 1.130063 23 7 0 -3.057694 -1.691876 1.869623 24 1 0 -3.456431 -1.453778 2.767064 25 6 0 -4.519704 -3.641839 1.195593 26 6 0 -4.600727 -4.701911 0.298935 27 6 0 -3.582722 -4.937419 -0.645133 28 6 0 -2.458754 -4.124170 -0.706868 29 1 0 -1.678049 -4.314806 -1.439647 30 1 0 -3.682431 -5.771170 -1.335589 31 1 0 -5.466819 -5.358306 0.322346 32 1 0 -5.308872 -3.452627 1.919061 33 6 0 -1.029688 -0.351465 3.610122 34 6 0 -0.346734 -1.470477 4.089979 35 6 0 -0.310073 -1.782920 5.458326 36 6 0 -0.996650 -0.942171 6.309932 37 6 0 -1.700359 0.161682 5.835912 38 6 0 -1.742277 0.482096 4.495660 39 1 0 -2.275419 1.358939 4.141766 40 8 0 -2.335237 0.786750 6.885689 41 6 0 -1.771776 0.192209 8.059228 42 8 0 -1.164185 -1.044664 7.672447 43 1 0 -2.564148 -0.001986 8.785962 44 1 0 -1.003758 0.861836 8.475802 45 1 0 0.223050 -2.652112 5.829476 46 1 0 0.169474 -2.116228 3.384849 47 1 0 -1.698557 0.831022 1.947006 48 1 0 -0.546309 0.333259 -0.488567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.481919 0.000000 3 C 2.483050 1.367743 0.000000 4 C 2.897275 2.462283 1.526379 0.000000 5 N 2.486689 2.854776 2.524260 1.452039 0.000000 6 C 1.529999 2.565753 2.900434 2.476412 1.359037 7 O 2.366754 3.671290 4.120041 3.610930 2.278268 8 C 3.838281 4.311586 3.840809 2.479668 1.458719 9 H 4.445855 4.812164 4.164485 2.867512 2.119535 10 H 4.476525 4.757473 4.159466 2.661648 2.094974 11 H 4.007617 4.805212 4.601759 3.378596 2.078586 12 H 3.487888 2.969747 2.135075 1.103280 2.110244 13 H 3.796006 3.295725 2.112142 1.094280 2.087655 14 O 3.595019 2.293584 1.222410 2.371606 3.591133 15 C 2.520628 1.492337 2.459615 3.844399 4.334491 16 C 2.718861 2.416438 3.692595 4.849498 5.015456 17 C 2.445923 2.815446 4.167623 4.973366 4.799774 18 C 1.539579 2.497936 3.686530 4.058740 3.582878 19 H 2.179829 2.841030 3.817964 3.959633 3.563198 20 H 2.142558 3.417462 4.540779 4.722498 3.936968 21 C 3.837318 4.231707 5.581904 6.407055 6.186908 22 C 4.612950 4.639182 5.936564 7.015556 7.021930 23 N 4.076058 3.744851 4.938052 6.189773 6.405605 24 H 4.791043 4.193046 5.220421 6.589830 6.989729 25 C 5.986109 6.025566 7.307350 8.405047 8.403624 26 C 6.602874 6.879890 8.208260 9.152511 8.982364 27 C 6.100388 6.627050 7.972716 8.714381 8.364541 28 C 4.790610 5.423182 6.760027 7.404421 6.998199 29 H 4.732765 5.582834 6.868629 7.294833 6.717014 30 H 6.919301 7.556372 8.894754 9.536214 9.088530 31 H 7.685443 7.942061 9.262026 10.229978 10.069157 32 H 6.708758 6.572709 7.784337 8.996988 9.118158 33 C 3.839431 2.536882 2.974563 4.395217 5.244624 34 C 4.318165 3.117891 3.496421 4.638048 5.522513 35 C 5.705139 4.457037 4.612612 5.679200 6.708971 36 C 6.476583 5.119180 5.146926 6.356340 7.486334 37 C 6.173893 4.794543 4.820578 6.196744 7.297558 38 C 4.978277 3.650377 3.825258 5.306026 6.270800 39 H 5.116456 3.891273 4.043379 5.551625 6.436386 40 O 7.434209 6.053872 5.984785 7.351455 8.499778 41 C 8.327278 6.910503 6.749998 7.987018 9.221498 42 O 7.849463 6.479351 6.418780 7.572626 8.766643 43 H 9.236196 7.853131 7.773875 9.044757 10.251794 44 H 8.645042 7.182125 6.810460 7.935785 9.255971 45 H 6.313094 5.166725 5.307924 6.182447 7.182977 46 H 3.874865 2.929807 3.468535 4.362079 5.064878 47 H 2.964887 2.118936 2.831999 4.254486 4.704186 48 H 1.100661 2.091156 3.065179 3.630471 3.148611 6 7 8 9 10 6 C 0.000000 7 O 1.227057 0.000000 8 C 2.436363 2.767497 0.000000 9 H 3.108339 3.417480 1.098353 0.000000 10 H 3.202650 3.613612 1.096006 1.782279 0.000000 11 H 2.486388 2.301729 1.090537 1.782577 1.793673 12 H 3.114411 4.184080 2.857737 3.428889 2.614375 13 H 3.260269 4.296546 2.644897 2.615739 2.794254 14 O 4.083427 5.290690 4.765871 4.907361 5.001089 15 C 3.903464 4.875539 5.791447 6.236071 6.243357 16 C 4.240085 4.947174 6.443248 7.034005 6.920468 17 C 3.808019 4.259482 6.115329 6.840569 6.594766 18 C 2.514746 2.884430 4.778566 5.580101 5.268192 19 H 2.768695 3.188147 4.645209 5.577864 4.916766 20 H 2.680509 2.551521 4.925522 5.720079 5.511927 21 C 5.122142 5.380061 7.448484 8.204179 7.917618 22 C 6.055640 6.467045 8.380580 9.053295 8.853363 23 N 5.600688 6.227398 7.834519 8.406136 8.311466 24 H 6.315469 7.042826 8.442125 8.959098 8.880078 25 C 7.405818 7.738726 9.746610 10.430001 10.214238 26 C 7.894016 8.045512 10.234657 10.987815 10.692900 27 C 7.219086 7.215541 9.506211 10.318674 9.953375 28 C 5.852589 5.858414 8.121019 8.944387 8.571613 29 H 5.547020 5.377816 7.699363 8.570078 8.131544 30 H 7.915715 7.783307 10.142454 10.986995 10.574364 31 H 8.974590 9.099152 11.317267 12.071030 11.772083 32 H 8.182970 8.596341 10.504264 11.136289 10.971652 33 C 5.090937 6.160888 6.657782 7.102937 6.910086 34 C 5.452758 6.509658 6.860575 7.452125 6.919206 35 C 6.772944 7.853330 7.975041 8.540654 7.910709 36 C 7.590585 8.712250 8.771165 9.205356 8.765520 37 C 7.345194 8.464224 8.629195 8.942382 8.774726 38 C 6.199152 7.282410 7.652213 7.948135 7.931177 39 H 6.318519 7.355777 7.802729 7.979189 8.200686 40 O 8.590361 9.713279 9.800400 10.025033 9.950841 41 C 9.418561 10.572748 10.463346 10.736210 10.474131 42 O 8.936457 10.069834 10.005778 10.410936 9.935503 43 H 10.389342 11.521475 11.517178 11.796404 11.543871 44 H 9.604584 10.796320 10.408383 10.608217 10.360567 45 H 7.286977 8.328705 8.365569 9.007872 8.180868 46 H 4.924313 5.904374 6.357259 7.075062 6.370956 47 H 4.263098 5.175087 6.122203 6.399099 6.697318 48 H 2.094560 2.608335 4.402838 4.826160 5.202964 11 12 13 14 15 11 H 0.000000 12 H 3.731915 0.000000 13 H 3.682971 1.765208 0.000000 14 O 5.631542 2.824629 2.487164 0.000000 15 C 6.255637 4.274724 4.550631 2.790877 0.000000 16 C 6.689795 5.183733 5.710394 4.237441 1.505319 17 C 6.160646 5.240089 5.952994 4.996266 2.580725 18 C 4.728279 4.330776 5.079713 4.763715 3.068265 19 H 4.619234 3.951007 5.043270 4.910309 3.572390 20 H 4.634963 5.061551 5.694568 5.663524 4.008113 21 C 7.390974 6.617321 7.395677 6.337944 3.738429 22 C 8.448094 7.254239 7.929078 6.453832 3.694452 23 N 8.061534 6.494409 7.008862 5.285720 2.533730 24 H 8.766483 6.869686 7.328490 5.340336 2.793908 25 C 9.771743 8.615243 9.317336 7.765067 5.008114 26 C 10.125916 9.319215 10.123722 8.800392 6.060956 27 C 9.281039 8.853567 9.731256 8.732459 6.098955 28 C 7.897619 7.556578 8.430464 7.608612 5.101023 29 H 7.357253 7.416154 8.337436 7.836547 5.546107 30 H 9.825411 9.644824 10.570135 9.708732 7.124430 31 H 11.193327 10.384793 11.197183 9.814712 7.066465 32 H 10.601037 9.221364 9.852742 8.091470 5.383490 33 C 7.261071 4.552958 5.005589 2.812148 1.529446 34 C 7.452153 4.462278 5.357194 3.469383 2.536238 35 C 8.634544 5.357262 6.280295 4.327972 3.841105 36 C 9.500320 6.168283 6.791451 4.566467 4.291629 37 C 9.365523 6.249262 6.535666 4.104643 3.784721 38 C 8.329597 5.545232 5.696041 3.244954 2.536812 39 H 8.467474 5.979102 5.827873 3.407792 2.755927 40 O 10.577622 7.436677 7.562466 5.121869 5.011216 41 C 11.279087 7.888311 8.194507 5.881366 5.996616 42 O 10.773829 7.321742 7.925934 5.732752 5.648589 43 H 12.313216 8.954909 9.267638 6.923195 6.837051 44 H 11.293092 7.808644 8.012255 5.830048 6.441336 45 H 8.999347 5.685868 6.821751 5.120271 4.713866 46 H 6.852675 4.071417 5.232058 3.783865 2.718324 47 H 6.594429 4.883851 4.770743 2.941795 1.102310 48 H 4.490694 4.395923 4.350408 4.009055 2.688169 16 17 18 19 20 16 C 0.000000 17 C 1.364448 0.000000 18 C 2.491596 1.495932 0.000000 19 H 3.111014 2.166552 1.100510 0.000000 20 H 3.320353 2.163708 1.095149 1.765406 0.000000 21 C 2.261778 1.444579 2.682494 3.188573 2.952166 22 C 2.257949 2.299452 3.774849 4.310204 4.208901 23 N 1.394331 2.262357 3.681319 4.272096 4.356577 24 H 2.123305 3.202069 4.562315 5.083349 5.310262 25 C 3.626844 3.637631 5.069702 5.551589 5.378541 26 C 4.587992 4.208591 5.458927 5.860103 5.547899 27 C 4.597156 3.817473 4.782435 5.108603 4.677577 28 C 3.650584 2.624677 3.420990 3.761170 3.310099 29 H 4.212003 2.966071 3.271085 3.482586 2.901731 30 H 5.630966 4.745878 5.534873 5.784111 5.282256 31 H 5.617101 5.293755 6.540736 6.921328 6.596267 32 H 4.165603 4.463467 5.942525 6.439368 6.328682 33 C 2.463285 3.613724 4.226106 4.435730 5.264175 34 C 3.019813 3.837987 4.374051 4.249643 5.459927 35 C 4.307042 5.142374 5.731334 5.509160 6.812708 36 C 4.933770 5.992714 6.689459 6.622060 7.765109 37 C 4.607983 5.847352 6.595265 6.745359 7.630483 38 C 3.504729 4.799307 5.512261 5.814707 6.502911 39 H 3.780326 5.115291 5.818585 6.286988 6.720047 40 O 5.828904 7.115766 7.915060 8.108723 8.929483 41 C 6.763677 7.960637 8.714052 8.747690 9.771452 42 O 6.256261 7.313975 8.044892 7.937683 9.119845 43 H 7.479008 8.686989 9.549791 9.609158 10.590464 44 H 7.378811 8.559938 9.166355 9.159405 10.235360 45 H 5.020899 5.659064 6.173365 5.776343 7.232875 46 H 2.891354 3.324463 3.680208 3.361031 4.752570 47 H 2.146284 3.261994 3.757556 4.440420 4.538436 48 H 2.804213 2.662482 2.126214 3.050208 2.395769 21 22 23 24 25 21 C 0.000000 22 C 1.421260 0.000000 23 N 2.274553 1.395125 0.000000 24 H 3.227921 2.138085 1.010486 0.000000 25 C 2.466249 1.394929 2.528665 2.896149 0.000000 26 C 2.796191 2.381674 3.729386 4.236913 1.390795 27 C 2.405161 2.764166 4.139227 4.877990 2.438183 28 C 1.403327 2.433339 3.593479 4.493835 2.845965 29 H 2.168185 3.426812 4.442348 5.389299 3.933495 30 H 3.393004 3.851070 5.225354 5.960093 3.412032 31 H 3.882941 3.372616 4.651953 5.026295 2.146124 32 H 3.453320 2.167722 2.858407 2.854127 1.087195 33 C 4.549618 4.224691 2.989791 2.795519 5.369984 34 C 4.654966 4.456265 3.511168 3.379438 5.523220 35 C 5.784089 5.413419 4.520674 4.153407 6.272756 36 C 6.608424 6.009082 4.952403 4.343291 6.771749 37 C 6.525495 5.825107 4.583610 3.887330 6.629332 38 C 5.600867 4.999249 3.654113 3.110302 5.967527 39 H 5.921699 5.276054 3.883563 3.346038 6.222903 40 O 7.715350 6.877537 5.641493 4.820800 7.534022 41 C 8.527551 7.729651 6.596557 5.792610 8.328296 42 O 7.832335 7.136617 6.138161 5.429968 7.743027 43 H 9.120111 8.202241 7.136880 6.255478 8.642131 44 H 9.257967 8.559245 7.374395 6.630790 9.254535 45 H 6.204543 5.929800 5.231230 4.934871 6.704189 46 H 4.167847 4.272360 3.590347 3.737337 5.395250 47 H 4.311378 4.112165 2.866750 2.997153 5.341346 48 H 3.895867 4.548792 3.996159 4.718204 5.867339 26 27 28 29 30 26 C 0.000000 27 C 1.408213 0.000000 28 C 2.435872 1.388700 0.000000 29 H 3.422655 2.155615 1.087570 0.000000 30 H 2.158298 1.087112 2.145993 2.479792 0.000000 31 H 1.086977 2.159395 3.410400 4.306773 2.470475 32 H 2.164945 3.429183 3.933147 5.020672 4.314360 33 C 6.530135 6.756934 5.908632 6.452024 7.801943 34 C 6.550620 6.701685 5.874730 6.359196 7.685025 35 C 7.317754 7.610079 6.935985 7.474212 8.569493 36 C 7.953433 8.427497 7.842088 8.479089 9.433273 37 C 7.919898 8.458609 7.858222 8.542436 9.516185 38 C 7.256525 7.693252 6.985508 7.631662 8.767610 39 H 7.543759 8.016705 7.321704 7.981254 9.100525 40 O 8.868098 9.541258 9.043191 9.786163 10.602389 41 C 9.600912 10.264429 9.795279 10.514304 11.290486 42 O 8.919302 9.496579 9.020653 9.694749 10.479796 43 H 9.912949 10.693061 10.349750 11.133224 11.703838 44 H 10.524002 11.111880 10.549820 11.205732 12.142300 45 H 7.619539 7.850292 7.216843 7.695381 8.736101 46 H 6.242069 6.186990 5.261327 5.614521 7.104808 47 H 6.461584 6.598801 5.672290 6.160307 7.635452 48 H 6.512403 6.084765 4.855283 4.877489 6.914967 31 32 33 34 35 31 H 0.000000 32 H 2.491197 0.000000 33 C 7.454265 5.548722 0.000000 34 C 7.451547 5.767549 1.396022 0.000000 35 C 8.108866 6.348410 2.445970 1.404044 0.000000 36 C 8.679623 6.646608 2.763874 2.372696 1.379666 37 C 8.663482 6.436328 2.380601 2.746730 2.420112 38 C 8.086969 5.902670 1.409533 2.434062 2.847496 39 H 8.360286 6.106834 2.181736 3.424632 3.932835 40 O 9.520819 7.175111 3.705311 4.106728 3.569574 41 C 10.213761 7.968533 4.543217 4.533234 3.578044 42 O 9.546945 7.488536 4.123239 3.699138 2.485329 43 H 10.428253 8.160562 5.409808 5.396818 4.396105 44 H 11.184272 8.952064 5.014740 5.010670 4.071989 45 H 8.368189 6.821608 3.433346 2.178707 1.085112 46 H 7.187336 5.826386 2.145489 1.086588 2.154152 47 H 7.426110 5.602214 2.147467 3.422960 4.592379 48 H 7.567227 6.543058 4.183510 4.925076 6.316610 36 37 38 39 40 36 C 0.000000 37 C 1.392262 0.000000 38 C 2.424063 1.378658 0.000000 39 H 3.410469 2.152730 1.085511 0.000000 40 O 2.261080 1.376885 2.481261 2.803585 0.000000 41 C 2.224337 2.224672 3.575461 4.118424 1.431140 42 O 1.376598 2.261772 3.571717 4.413372 2.311802 43 H 3.077617 3.078265 4.395054 4.848096 2.070156 44 H 2.818774 2.818597 4.065852 4.544018 2.075316 45 H 2.154624 3.408369 3.932536 5.017892 4.414317 46 H 3.360709 3.833127 3.411741 4.315925 5.191988 47 H 4.761513 3.946088 2.572799 2.329901 4.979750 48 H 6.931747 6.431197 5.127866 5.047953 7.601682 41 42 43 44 45 41 C 0.000000 42 O 1.431300 0.000000 43 H 1.092569 2.070504 0.000000 44 H 1.100812 2.075056 1.810305 0.000000 45 H 4.128109 2.811557 4.851025 4.566830 0.000000 46 H 5.563016 4.616319 6.412077 6.013580 2.503247 47 H 6.145949 6.048506 6.943664 6.565735 5.558630 48 H 8.636345 8.299554 9.497418 8.991583 7.030080 46 47 48 46 H 0.000000 47 H 3.774017 0.000000 48 H 4.638499 2.739974 0.000000 Stoichiometry C22H19N3O4 Framework group C1[X(C22H19N3O4)] Deg. of freedom 138 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.293876 1.018742 -0.442488 2 7 0 0.850320 1.340027 -0.347602 3 6 0 0.415652 2.635476 -0.287613 4 6 0 1.362353 3.641868 0.361054 5 7 0 2.780070 3.370217 0.203890 6 6 0 3.274691 2.161259 -0.171280 7 8 0 4.474012 1.925282 -0.279046 8 6 0 3.698192 4.458766 0.520077 9 1 0 3.661260 5.244551 -0.246448 10 1 0 3.421945 4.898176 1.485393 11 1 0 4.709540 4.053360 0.565803 12 1 0 1.095575 3.706602 1.429635 13 1 0 1.127962 4.613477 -0.084461 14 8 0 -0.690816 3.012391 -0.645312 15 6 0 -0.084336 0.296898 -0.862742 16 6 0 0.528049 -1.045131 -0.562861 17 6 0 1.720728 -1.308510 0.045304 18 6 0 2.657924 -0.204103 0.419153 19 1 0 2.594691 0.051504 1.487698 20 1 0 3.702943 -0.457050 0.211058 21 6 0 1.837223 -2.744229 0.154612 22 6 0 0.658855 -3.294660 -0.418497 23 7 0 -0.117948 -2.236453 -0.890883 24 1 0 -1.107221 -2.293177 -1.088880 25 6 0 0.429385 -4.669514 -0.472809 26 6 0 1.407544 -5.505420 0.055186 27 6 0 2.588899 -4.982022 0.615115 28 6 0 2.813259 -3.612554 0.667147 29 1 0 3.728955 -3.218517 1.101939 30 1 0 3.335431 -5.665242 1.012245 31 1 0 1.261683 -6.582306 0.031525 32 1 0 -0.479180 -5.071848 -0.913977 33 6 0 -1.480359 0.343997 -0.239760 34 6 0 -1.638290 0.191862 1.138932 35 6 0 -2.907711 0.159933 1.738005 36 6 0 -3.997600 0.267756 0.898961 37 6 0 -3.848317 0.394996 -0.479414 38 6 0 -2.608210 0.430964 -1.080695 39 1 0 -2.505275 0.553983 -2.154290 40 8 0 -5.089454 0.423760 -1.074867 41 6 0 -6.010136 0.589932 0.008133 42 8 0 -5.336587 0.215357 1.214220 43 1 0 -6.874138 -0.061122 -0.144634 44 1 0 -6.312995 1.646337 0.071949 45 1 0 -3.028235 0.043602 2.810110 46 1 0 -0.754684 0.095336 1.763909 47 1 0 -0.187675 0.425516 -1.952634 48 1 0 2.495060 0.728119 -1.484849 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1806570 0.1429604 0.0855816 Standard basis: 6-31G(d) (6D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 888 primitive gaussians, 473 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2718.1542315801 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 473 RedAO= T EigKep= 3.44D-04 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/179473/Gau-10091.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999415 0.002846 -0.000165 0.034070 Ang= 3.92 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.988614 -0.007950 -0.002095 -0.150251 Ang= -17.31 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1314.93609965 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0093 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 -0.001402273 0.001882555 -0.000236572 2 7 -0.001911175 -0.003272225 -0.000288972 3 6 0.000758138 0.003668280 -0.001571380 4 6 -0.000355436 0.000847027 0.000070310 5 7 0.000802675 0.000961095 -0.000644807 6 6 0.001874970 -0.004173538 0.001411687 7 8 -0.000536872 0.001216683 -0.001040587 8 6 -0.000503853 -0.000314631 0.000091294 9 1 -0.000510510 -0.000390057 0.000971721 10 1 0.000786588 -0.000177109 -0.000820611 11 1 0.000026779 -0.000106278 0.000902782 12 1 -0.000287830 0.000447224 -0.000334148 13 1 -0.000155282 0.000151789 0.000264905 14 8 -0.000997253 -0.001458816 0.001625264 15 6 0.002169597 -0.000954618 -0.001530329 16 6 -0.009182938 0.000339655 0.003587652 17 6 0.000288169 -0.002739970 -0.001686232 18 6 -0.000283596 -0.000739840 -0.000814338 19 1 -0.000146983 0.000554013 -0.000158896 20 1 0.000201238 0.000022903 0.000689669 21 6 0.001187085 0.001873519 0.000468451 22 6 0.001711301 0.006428451 0.004087148 23 7 0.004782554 -0.004218905 -0.005502167 24 1 -0.000389095 0.000054412 -0.000821849 25 6 -0.001159844 -0.000100556 0.000909500 26 6 -0.000440119 -0.000894234 -0.000518071 27 6 -0.000945546 -0.001441510 -0.000523311 28 6 0.001620643 0.000364022 -0.000679532 29 1 -0.000293493 0.000049444 0.000206407 30 1 0.000123568 0.000304832 0.000157483 31 1 0.000131080 0.000330943 0.000261855 32 1 0.000037359 -0.000223949 -0.000213805 33 6 0.000018776 0.001805859 -0.000403450 34 6 0.001379155 -0.000892087 -0.000261264 35 6 0.001182247 -0.001436426 -0.000043216 36 6 -0.000944095 -0.000359742 0.001135517 37 6 -0.001068723 -0.000181407 0.000949505 38 6 0.000310274 0.000984857 -0.001474545 39 1 0.000285535 -0.000058626 0.000189195 40 8 0.000578141 0.000467147 -0.000223932 41 6 0.000109574 0.000233112 0.000491071 42 8 0.000535931 0.000263405 -0.000143694 43 1 0.000113556 -0.000077743 -0.000309828 44 1 -0.000448854 -0.000191644 0.000049132 45 1 -0.000137515 0.000279793 -0.000001003 46 1 0.000015859 0.000338930 0.000494593 47 1 0.000738974 0.000018645 0.001092930 48 1 0.000331517 0.000515315 0.000138466 ------------------------------------------------------------------- Cartesian Forces: Max 0.009182938 RMS 0.001587956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005783786 RMS 0.000805502 Search for a local minimum. Step number 17 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 15 17 ITU= 0 -1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00112 0.00306 0.00457 0.00626 0.00742 Eigenvalues --- 0.01053 0.01250 0.01329 0.01523 0.01730 Eigenvalues --- 0.01807 0.01928 0.02268 0.02566 0.02661 Eigenvalues --- 0.02790 0.02802 0.02810 0.02816 0.02817 Eigenvalues --- 0.02819 0.02836 0.02848 0.02861 0.02863 Eigenvalues --- 0.02864 0.02866 0.02880 0.02885 0.03050 Eigenvalues --- 0.03115 0.03230 0.03535 0.03737 0.04133 Eigenvalues --- 0.04924 0.05528 0.05874 0.06150 0.06332 Eigenvalues --- 0.06568 0.06706 0.07074 0.07573 0.07624 Eigenvalues --- 0.07772 0.08477 0.09248 0.10011 0.10722 Eigenvalues --- 0.11729 0.11925 0.11965 0.14522 0.15914 Eigenvalues --- 0.15966 0.15986 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16032 0.16122 0.16784 0.18145 Eigenvalues --- 0.18352 0.19877 0.20032 0.22001 0.22389 Eigenvalues --- 0.22579 0.22721 0.23054 0.23483 0.23597 Eigenvalues --- 0.23914 0.24319 0.24518 0.24680 0.24789 Eigenvalues --- 0.24954 0.25380 0.25480 0.26057 0.27807 Eigenvalues --- 0.28582 0.28949 0.29983 0.30624 0.31465 Eigenvalues --- 0.31667 0.31774 0.31802 0.31908 0.32097 Eigenvalues --- 0.32129 0.32140 0.32166 0.32261 0.32385 Eigenvalues --- 0.32703 0.33034 0.33203 0.33252 0.33306 Eigenvalues --- 0.33333 0.33360 0.33384 0.33502 0.34983 Eigenvalues --- 0.36696 0.37655 0.37907 0.38382 0.39347 Eigenvalues --- 0.43696 0.45538 0.46543 0.48721 0.49105 Eigenvalues --- 0.49566 0.50204 0.50903 0.51109 0.52742 Eigenvalues --- 0.53313 0.54138 0.55778 0.55889 0.56648 Eigenvalues --- 0.56804 0.56972 0.57250 0.59661 0.67826 Eigenvalues --- 0.73992 1.00027 1.00694 RFO step: Lambda=-8.70918968D-04 EMin= 1.12147978D-03 Quartic linear search produced a step of 0.13115. Iteration 1 RMS(Cart)= 0.06862371 RMS(Int)= 0.00190172 Iteration 2 RMS(Cart)= 0.00278344 RMS(Int)= 0.00018269 Iteration 3 RMS(Cart)= 0.00000701 RMS(Int)= 0.00018267 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80042 -0.00111 0.00037 -0.00012 0.00001 2.80043 R2 2.89128 0.00083 0.00019 0.00240 0.00248 2.89376 R3 2.90938 0.00004 -0.00040 0.00137 0.00102 2.91040 R4 2.07995 -0.00003 0.00009 0.00007 0.00016 2.08011 R5 2.58466 0.00061 0.00008 0.00210 0.00201 2.58667 R6 2.82011 -0.00279 -0.00023 -0.00446 -0.00474 2.81536 R7 2.88444 -0.00061 -0.00026 -0.00257 -0.00265 2.88179 R8 2.31002 0.00073 -0.00005 0.00042 0.00037 2.31039 R9 2.74396 0.00009 0.00014 0.00079 0.00115 2.74511 R10 2.08490 -0.00062 0.00007 -0.00160 -0.00153 2.08336 R11 2.06789 0.00013 -0.00008 0.00001 -0.00007 2.06782 R12 2.56821 0.00121 0.00018 0.00270 0.00298 2.57119 R13 2.75658 -0.00095 0.00004 -0.00003 0.00001 2.75659 R14 2.31880 0.00078 -0.00003 0.00027 0.00024 2.31904 R15 2.07559 -0.00051 0.00022 -0.00045 -0.00023 2.07536 R16 2.07115 0.00026 -0.00018 -0.00086 -0.00103 2.07012 R17 2.06082 -0.00079 -0.00001 -0.00116 -0.00117 2.05965 R18 2.84464 0.00141 -0.00034 -0.00130 -0.00168 2.84296 R19 2.89023 0.00034 0.00022 -0.00009 0.00013 2.89036 R20 2.08306 -0.00054 -0.00006 -0.00166 -0.00171 2.08135 R21 2.57843 0.00245 -0.00047 -0.00081 -0.00131 2.57712 R22 2.63490 -0.00541 0.00079 0.00060 0.00138 2.63629 R23 2.82690 0.00055 0.00001 0.00322 0.00329 2.83019 R24 2.72986 -0.00254 0.00032 -0.00008 0.00023 2.73009 R25 2.07966 -0.00048 -0.00001 -0.00091 -0.00092 2.07874 R26 2.06953 -0.00070 -0.00003 -0.00190 -0.00194 2.06759 R27 2.68579 0.00044 -0.00031 -0.00304 -0.00332 2.68247 R28 2.65190 0.00065 -0.00015 -0.00079 -0.00094 2.65097 R29 2.63640 -0.00578 0.00082 -0.00042 0.00043 2.63683 R30 2.63603 0.00155 -0.00021 -0.00005 -0.00025 2.63578 R31 1.90954 -0.00056 -0.00003 -0.00171 -0.00174 1.90780 R32 2.62822 0.00102 0.00000 0.00092 0.00092 2.62914 R33 2.05450 -0.00021 -0.00001 -0.00051 -0.00051 2.05399 R34 2.66114 0.00054 -0.00011 -0.00068 -0.00078 2.66035 R35 2.05409 -0.00030 0.00000 -0.00072 -0.00072 2.05337 R36 2.62426 0.00146 -0.00003 0.00141 0.00138 2.62564 R37 2.05434 -0.00034 0.00001 -0.00068 -0.00067 2.05367 R38 2.05521 -0.00036 0.00000 -0.00084 -0.00084 2.05437 R39 2.63810 0.00190 -0.00028 -0.00044 -0.00071 2.63739 R40 2.66363 -0.00003 0.00003 0.00013 0.00016 2.66379 R41 2.65326 0.00082 0.00004 0.00073 0.00077 2.65403 R42 2.05335 -0.00051 0.00003 -0.00113 -0.00110 2.05225 R43 2.60719 0.00135 -0.00014 0.00039 0.00025 2.60744 R44 2.05056 -0.00029 0.00001 -0.00058 -0.00057 2.05000 R45 2.63099 0.00080 0.00002 0.00087 0.00090 2.63189 R46 2.60139 -0.00013 0.00008 -0.00038 -0.00029 2.60110 R47 2.60529 0.00126 -0.00006 0.00064 0.00058 2.60586 R48 2.60193 -0.00016 0.00004 -0.00050 -0.00046 2.60148 R49 2.05132 -0.00025 -0.00001 -0.00037 -0.00037 2.05095 R50 2.70446 0.00016 -0.00004 0.00002 -0.00003 2.70444 R51 2.70476 0.00020 -0.00006 0.00004 -0.00003 2.70474 R52 2.06466 -0.00027 -0.00003 -0.00049 -0.00052 2.06414 R53 2.08023 -0.00041 0.00003 -0.00102 -0.00099 2.07924 A1 2.03892 -0.00045 -0.00064 -0.00551 -0.00685 2.03207 A2 1.94626 -0.00032 0.00033 -0.00309 -0.00280 1.94346 A3 1.87123 0.00003 0.00024 0.00381 0.00430 1.87553 A4 1.92019 0.00060 0.00061 0.00304 0.00434 1.92453 A5 1.82128 0.00022 -0.00007 0.00153 0.00138 1.82266 A6 1.85154 -0.00001 -0.00052 0.00124 0.00060 1.85215 A7 2.11499 0.00061 -0.00193 -0.00495 -0.00845 2.10654 A8 2.02244 0.00185 0.00157 0.01386 0.01476 2.03720 A9 2.06934 -0.00264 -0.00326 -0.02623 -0.02916 2.04018 A10 2.03310 0.00006 -0.00101 0.00037 -0.00152 2.03159 A11 2.17349 -0.00178 -0.00057 -0.00804 -0.00817 2.16532 A12 2.07425 0.00166 0.00149 0.00716 0.00903 2.08328 A13 2.02219 -0.00005 -0.00110 0.00015 -0.00118 2.02101 A14 1.87582 0.00003 0.00019 -0.00489 -0.00467 1.87115 A15 1.85412 -0.00017 0.00078 0.00474 0.00560 1.85972 A16 1.93039 -0.00049 -0.00033 -0.00384 -0.00428 1.92611 A17 1.90835 0.00071 0.00029 0.00372 0.00421 1.91256 A18 1.86548 -0.00002 0.00031 0.00040 0.00070 1.86618 A19 2.15514 -0.00002 0.00029 0.00331 0.00302 2.15816 A20 2.03919 -0.00032 -0.00040 -0.00189 -0.00228 2.03692 A21 2.08817 0.00034 0.00045 -0.00056 -0.00009 2.08807 A22 2.07134 -0.00007 0.00008 0.00238 0.00174 2.07308 A23 2.05713 0.00005 -0.00015 0.00039 0.00058 2.05771 A24 2.15441 0.00004 0.00005 -0.00250 -0.00211 2.15230 A25 1.94061 -0.00142 0.00108 -0.00143 -0.00035 1.94026 A26 1.90864 0.00165 -0.00114 0.00100 -0.00013 1.90850 A27 1.89165 -0.00030 -0.00026 0.00004 -0.00022 1.89143 A28 1.89586 -0.00009 -0.00012 -0.00020 -0.00031 1.89554 A29 1.90329 0.00084 -0.00050 0.00113 0.00063 1.90392 A30 1.92395 -0.00069 0.00095 -0.00056 0.00039 1.92434 A31 1.87508 0.00046 0.00028 0.00603 0.00602 1.88110 A32 1.99274 -0.00207 -0.00170 -0.01298 -0.01472 1.97803 A33 1.89490 0.00007 0.00163 0.00011 0.00177 1.89667 A34 1.89403 0.00213 -0.00190 0.00627 0.00459 1.89862 A35 1.91679 -0.00019 0.00094 0.00690 0.00781 1.92460 A36 1.88975 -0.00036 0.00086 -0.00556 -0.00480 1.88495 A37 2.23507 -0.00202 0.00064 -0.00406 -0.00372 2.23135 A38 2.12513 0.00216 -0.00079 0.00315 0.00251 2.12764 A39 1.92294 -0.00014 0.00016 0.00081 0.00099 1.92393 A40 2.11357 0.00058 -0.00037 -0.00002 -0.00056 2.11301 A41 1.87136 -0.00125 0.00013 -0.00120 -0.00106 1.87031 A42 2.29737 0.00068 0.00025 0.00123 0.00163 2.29900 A43 1.87380 -0.00013 -0.00060 0.00266 0.00184 1.87563 A44 1.92340 -0.00008 0.00035 -0.00251 -0.00215 1.92125 A45 1.87837 -0.00008 0.00000 0.00056 0.00066 1.87903 A46 1.95857 -0.00019 0.00018 -0.00051 -0.00022 1.95835 A47 1.96039 0.00052 -0.00002 0.00063 0.00064 1.96102 A48 1.86813 -0.00004 0.00010 -0.00089 -0.00082 1.86731 A49 1.86245 -0.00065 0.00007 0.00102 0.00106 1.86351 A50 2.34436 0.00011 -0.00009 -0.00219 -0.00227 2.34209 A51 2.07635 0.00054 0.00003 0.00119 0.00122 2.07757 A52 1.88013 0.00039 0.00012 0.00062 0.00075 1.88088 A53 2.13388 -0.00051 0.00008 -0.00013 -0.00005 2.13383 A54 2.26896 0.00012 -0.00021 -0.00045 -0.00067 2.26829 A55 1.88646 0.00166 -0.00047 -0.00114 -0.00165 1.88481 A56 2.15033 -0.00044 -0.00007 0.00360 0.00352 2.15386 A57 2.17593 -0.00105 -0.00015 0.00132 0.00116 2.17709 A58 2.05093 0.00011 -0.00002 -0.00007 -0.00009 2.05084 A59 2.11532 0.00018 -0.00007 0.00046 0.00039 2.11572 A60 2.11693 -0.00029 0.00009 -0.00039 -0.00030 2.11663 A61 2.11481 0.00017 -0.00006 0.00003 -0.00002 2.11479 A62 2.08611 -0.00041 0.00013 -0.00071 -0.00058 2.08553 A63 2.08226 0.00025 -0.00007 0.00068 0.00060 2.08286 A64 2.11409 -0.00024 0.00000 -0.00072 -0.00071 2.11338 A65 2.08031 0.00024 -0.00003 0.00063 0.00060 2.08091 A66 2.08879 0.00000 0.00003 0.00009 0.00011 2.08890 A67 2.07618 -0.00007 -0.00004 -0.00030 -0.00034 2.07583 A68 2.10299 0.00008 0.00001 0.00030 0.00032 2.10331 A69 2.10401 -0.00001 0.00002 -0.00001 0.00002 2.10403 A70 2.09691 0.00062 -0.00047 0.00123 0.00076 2.09766 A71 2.08202 -0.00054 0.00029 -0.00142 -0.00112 2.08089 A72 2.10064 -0.00004 0.00009 0.00061 0.00069 2.10134 A73 2.12485 0.00012 -0.00003 0.00005 0.00001 2.12486 A74 2.07798 0.00012 -0.00001 0.00104 0.00103 2.07901 A75 2.08035 -0.00024 0.00004 -0.00109 -0.00105 2.07930 A76 2.04088 -0.00024 0.00002 -0.00016 -0.00014 2.04074 A77 2.12283 0.00023 -0.00006 -0.00010 -0.00016 2.12268 A78 2.11940 0.00002 0.00003 0.00027 0.00031 2.11971 A79 2.12295 -0.00003 -0.00001 0.00003 0.00002 2.12297 A80 2.24738 0.00016 0.00004 0.00011 0.00015 2.24753 A81 1.91187 -0.00012 -0.00003 0.00012 0.00007 1.91194 A82 2.13012 0.00016 0.00000 -0.00009 -0.00009 2.13003 A83 1.91071 -0.00003 -0.00003 0.00066 0.00061 1.91132 A84 2.24166 -0.00012 0.00003 -0.00039 -0.00035 2.24131 A85 2.04647 0.00005 -0.00006 -0.00021 -0.00029 2.04618 A86 2.11902 0.00006 -0.00009 -0.00051 -0.00060 2.11842 A87 2.11718 -0.00011 0.00014 0.00064 0.00079 2.11797 A88 1.82870 0.00009 -0.00011 0.00190 0.00175 1.83045 A89 1.88026 0.00003 -0.00001 0.00152 0.00148 1.88173 A90 1.91106 -0.00002 0.00002 -0.00038 -0.00035 1.91071 A91 1.90953 -0.00002 -0.00002 0.00023 0.00022 1.90974 A92 1.91136 -0.00004 0.00005 -0.00033 -0.00028 1.91108 A93 1.90897 0.00007 -0.00002 0.00052 0.00050 1.90947 A94 1.94163 -0.00003 -0.00002 -0.00146 -0.00147 1.94016 A95 1.82843 0.00012 -0.00012 0.00207 0.00192 1.83034 D1 0.22105 0.00095 0.01389 0.07981 0.09339 0.31444 D2 2.94662 -0.00014 0.00277 0.02900 0.03120 2.97782 D3 2.44995 0.00109 0.01450 0.07634 0.09091 2.54086 D4 -1.10767 0.00001 0.00338 0.02554 0.02872 -1.07895 D5 -1.81362 0.00092 0.01419 0.07842 0.09266 -1.72096 D6 0.91194 -0.00016 0.00307 0.02761 0.03047 0.94242 D7 0.05833 -0.00093 -0.00300 -0.04927 -0.05239 0.00594 D8 -3.10886 0.00028 -0.00378 -0.03766 -0.04142 3.13290 D9 -2.18319 -0.00064 -0.00349 -0.04296 -0.04656 -2.22975 D10 0.93281 0.00057 -0.00427 -0.03135 -0.03559 0.89722 D11 2.12029 -0.00099 -0.00312 -0.04649 -0.04987 2.07042 D12 -1.04689 0.00021 -0.00390 -0.03489 -0.03890 -1.08580 D13 0.91192 -0.00053 0.00185 0.00033 0.00242 0.91434 D14 -1.22598 -0.00016 0.00180 0.00079 0.00283 -1.22315 D15 3.02587 -0.00003 0.00149 0.00288 0.00458 3.03045 D16 -3.07992 -0.00090 0.00177 -0.00715 -0.00554 -3.08546 D17 1.06537 -0.00054 0.00172 -0.00670 -0.00514 1.06024 D18 -0.96597 -0.00041 0.00141 -0.00461 -0.00339 -0.96935 D19 -1.11974 -0.00038 0.00170 -0.00333 -0.00161 -1.12135 D20 3.02555 -0.00002 0.00165 -0.00288 -0.00121 3.02435 D21 0.99421 0.00011 0.00134 -0.00079 0.00054 0.99476 D22 -0.51893 -0.00044 -0.01590 -0.04967 -0.06526 -0.58419 D23 2.69721 0.00034 -0.01440 -0.04179 -0.05590 2.64131 D24 3.04950 -0.00039 -0.00538 -0.00692 -0.01310 3.03640 D25 -0.01754 0.00040 -0.00388 0.00096 -0.00374 -0.02129 D26 0.60183 -0.00018 -0.00739 -0.03615 -0.04360 0.55824 D27 2.70307 0.00153 -0.01069 -0.03214 -0.04285 2.66022 D28 -1.47017 -0.00025 -0.00952 -0.04774 -0.05725 -1.52742 D29 -2.94438 -0.00046 -0.01797 -0.08056 -0.09871 -3.04309 D30 -0.84314 0.00126 -0.02127 -0.07655 -0.09796 -0.94110 D31 1.26681 -0.00052 -0.02009 -0.09215 -0.11237 1.15444 D32 0.54957 -0.00047 0.00719 -0.01346 -0.00651 0.54306 D33 -1.61878 0.00019 0.00826 -0.00458 0.00365 -1.61513 D34 2.67246 0.00028 0.00745 -0.00505 0.00235 2.67481 D35 -2.66213 -0.00136 0.00571 -0.02153 -0.01615 -2.67828 D36 1.45270 -0.00070 0.00678 -0.01266 -0.00599 1.44671 D37 -0.53924 -0.00061 0.00597 -0.01312 -0.00729 -0.54653 D38 -0.29209 0.00039 0.00363 0.04421 0.04792 -0.24417 D39 2.88964 0.00022 -0.00258 0.01943 0.01693 2.90657 D40 1.84772 -0.00001 0.00277 0.03461 0.03732 1.88504 D41 -1.25374 -0.00017 -0.00344 0.00983 0.00633 -1.24741 D42 -2.38578 0.00011 0.00313 0.03508 0.03819 -2.34760 D43 0.79594 -0.00006 -0.00308 0.01030 0.00720 0.80314 D44 -0.00184 0.00026 -0.00526 -0.01165 -0.01685 -0.01869 D45 -3.11632 -0.00102 -0.00443 -0.02399 -0.02849 3.13838 D46 3.09854 0.00041 0.00108 0.01377 0.01496 3.11350 D47 -0.01593 -0.00087 0.00191 0.00142 0.00332 -0.01262 D48 -1.26015 0.00028 -0.01549 0.00710 -0.00843 -1.26858 D49 0.83335 0.00035 -0.01570 0.00661 -0.00912 0.82423 D50 2.93127 0.00030 -0.01537 0.00655 -0.00886 2.92241 D51 1.91995 0.00013 -0.02145 -0.01677 -0.03818 1.88177 D52 -2.26973 0.00020 -0.02165 -0.01726 -0.03888 -2.30861 D53 -0.17181 0.00016 -0.02132 -0.01733 -0.03861 -0.21043 D54 -0.01608 0.00051 0.00732 0.03496 0.04213 0.02605 D55 3.11420 0.00018 0.00435 0.02178 0.02604 3.14024 D56 -2.17873 0.00146 0.01040 0.04324 0.05355 -2.12518 D57 0.95155 0.00113 0.00742 0.03007 0.03746 0.98901 D58 2.04177 0.00075 0.00993 0.04232 0.05211 2.09389 D59 -1.11113 0.00041 0.00695 0.02914 0.03602 -1.07511 D60 -1.03975 -0.00052 0.01077 0.00230 0.01320 -1.02656 D61 2.19279 -0.00088 0.01190 -0.00303 0.00901 2.20180 D62 1.05087 0.00024 0.00862 0.00605 0.01460 1.06546 D63 -1.99977 -0.00012 0.00975 0.00073 0.01040 -1.98937 D64 3.13063 0.00102 0.00917 0.01469 0.02380 -3.12876 D65 0.07999 0.00066 0.01030 0.00937 0.01961 0.09960 D66 -0.08173 0.00015 -0.00227 -0.00947 -0.01175 -0.09348 D67 3.10006 -0.00016 -0.00242 -0.00960 -0.01198 3.08808 D68 3.07011 0.00044 0.00042 0.00245 0.00280 3.07291 D69 -0.03129 0.00013 0.00027 0.00232 0.00257 -0.02872 D70 -3.08145 0.00019 0.00236 0.00890 0.01126 -3.07019 D71 -0.31901 0.00041 0.00052 0.01871 0.01923 -0.29978 D72 0.05065 -0.00010 -0.00015 -0.00218 -0.00231 0.04834 D73 2.81309 0.00012 -0.00198 0.00763 0.00566 2.81875 D74 -0.36450 -0.00025 -0.00264 -0.01171 -0.01424 -0.37874 D75 1.75143 -0.00056 -0.00250 -0.01337 -0.01582 1.73560 D76 -2.42600 -0.00037 -0.00225 -0.01443 -0.01659 -2.44259 D77 2.72572 0.00010 -0.00246 -0.01162 -0.01404 2.71167 D78 -1.44154 -0.00020 -0.00232 -0.01328 -0.01563 -1.45716 D79 0.66422 -0.00002 -0.00207 -0.01434 -0.01639 0.64783 D80 0.00061 -0.00004 -0.00031 -0.00160 -0.00190 -0.00129 D81 3.13424 0.00007 -0.00036 0.00129 0.00092 3.13516 D82 -3.09493 -0.00038 -0.00045 -0.00170 -0.00208 -3.09701 D83 0.03870 -0.00028 -0.00051 0.00119 0.00074 0.03944 D84 0.02982 -0.00006 0.00023 0.00032 0.00055 0.03037 D85 -3.13213 0.00001 -0.00007 0.00195 0.00188 -3.13025 D86 -3.10526 -0.00014 0.00027 -0.00203 -0.00174 -3.10700 D87 0.01598 -0.00007 -0.00003 -0.00039 -0.00042 0.01556 D88 3.13489 -0.00006 0.00001 -0.00303 -0.00301 3.13188 D89 -0.00228 -0.00008 0.00011 -0.00180 -0.00167 -0.00395 D90 -0.01542 0.00005 -0.00005 0.00013 0.00008 -0.01535 D91 3.13059 0.00003 0.00006 0.00136 0.00141 3.13201 D92 -0.04888 0.00006 -0.00005 0.00111 0.00104 -0.04784 D93 -2.80438 -0.00035 0.00180 -0.00948 -0.00768 -2.81207 D94 3.11518 -0.00001 0.00028 -0.00070 -0.00043 3.11475 D95 0.35968 -0.00041 0.00213 -0.01130 -0.00916 0.35052 D96 -0.00446 0.00005 0.00009 0.00033 0.00042 -0.00403 D97 3.13995 -0.00001 0.00007 -0.00066 -0.00058 3.13936 D98 3.11182 0.00014 -0.00028 0.00239 0.00210 3.11392 D99 -0.02696 0.00008 -0.00030 0.00139 0.00109 -0.02587 D100 -0.00732 0.00000 -0.00008 -0.00002 -0.00010 -0.00742 D101 3.13982 -0.00004 -0.00006 -0.00080 -0.00086 3.13896 D102 3.13146 0.00006 -0.00006 0.00098 0.00091 3.13237 D103 -0.00458 0.00002 -0.00004 0.00019 0.00015 -0.00443 D104 0.00761 -0.00002 0.00000 -0.00024 -0.00024 0.00737 D105 -3.13393 -0.00001 -0.00002 -0.00059 -0.00061 -3.13453 D106 -3.13952 0.00002 -0.00001 0.00054 0.00052 -3.13900 D107 0.00213 0.00003 -0.00004 0.00019 0.00015 0.00228 D108 0.00416 -0.00001 0.00006 0.00016 0.00023 0.00439 D109 3.14132 0.00001 -0.00004 -0.00107 -0.00111 3.14021 D110 -3.13749 -0.00002 0.00008 0.00052 0.00060 -3.13689 D111 -0.00033 0.00000 -0.00002 -0.00072 -0.00074 -0.00106 D112 -3.08288 -0.00007 0.00108 0.00247 0.00355 -3.07933 D113 0.05832 -0.00001 0.00004 -0.00042 -0.00039 0.05793 D114 -0.03322 0.00027 -0.00006 0.00775 0.00770 -0.02552 D115 3.10798 0.00032 -0.00110 0.00485 0.00375 3.11174 D116 3.07961 0.00008 -0.00137 -0.00335 -0.00473 3.07488 D117 -0.09614 0.00005 -0.00186 -0.00604 -0.00791 -0.10405 D118 0.02917 -0.00032 -0.00021 -0.00872 -0.00893 0.02024 D119 3.13661 -0.00035 -0.00070 -0.01141 -0.01211 3.12449 D120 0.01495 -0.00005 0.00023 -0.00176 -0.00153 0.01343 D121 -3.13940 0.00002 -0.00021 -0.00051 -0.00072 -3.14012 D122 -3.12625 -0.00010 0.00127 0.00115 0.00241 -3.12383 D123 0.00258 -0.00004 0.00083 0.00240 0.00323 0.00581 D124 0.00605 -0.00013 -0.00014 -0.00298 -0.00312 0.00293 D125 3.09490 0.00017 -0.00028 0.00402 0.00374 3.09864 D126 -3.12281 -0.00020 0.00030 -0.00422 -0.00393 -3.12673 D127 -0.03396 0.00011 0.00016 0.00278 0.00294 -0.03102 D128 -0.00910 0.00007 -0.00013 0.00175 0.00162 -0.00747 D129 3.09574 0.00028 -0.00013 0.00642 0.00629 3.10203 D130 -3.10706 -0.00019 -0.00001 -0.00404 -0.00405 -3.11111 D131 -0.00222 0.00002 -0.00002 0.00063 0.00061 -0.00161 D132 2.98816 -0.00016 -0.00033 0.00284 0.00252 2.99068 D133 -0.20107 0.00011 -0.00046 0.00917 0.00871 -0.19236 D134 -0.00868 0.00015 0.00030 0.00415 0.00445 -0.00423 D135 -3.11616 0.00018 0.00080 0.00686 0.00766 -3.10850 D136 -3.10604 -0.00011 0.00031 -0.00150 -0.00119 -3.10722 D137 0.06967 -0.00008 0.00081 0.00122 0.00202 0.07169 D138 0.20454 -0.00015 0.00048 -0.01015 -0.00967 0.19487 D139 -2.97682 0.00009 0.00048 -0.00509 -0.00461 -2.98143 D140 -0.32849 0.00021 -0.00079 0.01588 0.01509 -0.31340 D141 -2.40587 0.00024 -0.00085 0.01560 0.01476 -2.39111 D142 1.74517 0.00031 -0.00083 0.01750 0.01667 1.76184 D143 0.32711 -0.00019 0.00077 -0.01545 -0.01468 0.31243 D144 2.40431 -0.00021 0.00081 -0.01521 -0.01440 2.38991 D145 -1.74691 -0.00023 0.00081 -0.01690 -0.01608 -1.76299 Item Value Threshold Converged? Maximum Force 0.005784 0.000450 NO RMS Force 0.000806 0.000300 NO Maximum Displacement 0.350725 0.001800 NO RMS Displacement 0.068946 0.001200 NO Predicted change in Energy=-5.010035D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.276223 -0.280904 -0.007252 2 7 0 0.202419 0.076371 1.429067 3 6 0 1.051222 1.008843 1.961669 4 6 0 2.453408 1.068592 1.365133 5 7 0 2.557970 0.716517 -0.040319 6 6 0 1.568501 0.095240 -0.737628 7 8 0 1.662196 -0.196467 -1.925948 8 6 0 3.810543 1.051557 -0.708662 9 1 0 3.893456 2.133738 -0.876366 10 1 0 4.651909 0.728915 -0.085735 11 1 0 3.834605 0.539007 -1.670244 12 1 0 3.095239 0.410811 1.974078 13 1 0 2.812527 2.091348 1.514688 14 8 0 0.777199 1.715623 2.920907 15 6 0 -1.121256 -0.087154 2.092940 16 6 0 -1.823514 -1.245434 1.438317 17 6 0 -1.359285 -2.048850 0.438897 18 6 0 -0.050029 -1.769137 -0.232394 19 1 0 0.762031 -2.397654 0.162033 20 1 0 -0.091044 -1.940287 -1.312270 21 6 0 -2.364806 -3.058797 0.202058 22 6 0 -3.425447 -2.801576 1.109726 23 7 0 -3.094755 -1.658225 1.838008 24 1 0 -3.512894 -1.396233 2.718770 25 6 0 -4.567651 -3.600138 1.165609 26 6 0 -4.643488 -4.675464 0.286069 27 6 0 -3.609242 -4.940591 -0.631503 28 6 0 -2.473705 -4.141592 -0.683173 29 1 0 -1.679703 -4.355063 -1.394392 30 1 0 -3.704262 -5.785244 -1.308685 31 1 0 -5.517914 -5.320257 0.303620 32 1 0 -5.368964 -3.388847 1.868926 33 6 0 -1.016423 -0.359604 3.594336 34 6 0 -0.313581 -1.472556 4.058209 35 6 0 -0.258342 -1.795058 5.424017 36 6 0 -0.945872 -0.969038 6.289371 37 6 0 -1.665115 0.132240 5.831553 38 6 0 -1.723625 0.463282 4.494194 39 1 0 -2.262459 1.341398 4.152906 40 8 0 -2.290612 0.746439 6.892994 41 6 0 -1.717651 0.142113 8.056878 42 8 0 -1.094298 -1.081416 7.653165 43 1 0 -2.506290 -0.072334 8.781561 44 1 0 -0.959067 0.815624 8.482987 45 1 0 0.289713 -2.659901 5.782486 46 1 0 0.200903 -2.108203 3.343602 47 1 0 -1.701794 0.838571 1.954740 48 1 0 -0.509181 0.286563 -0.529520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.481926 0.000000 3 C 2.478048 1.368808 0.000000 4 C 2.905979 2.460801 1.524975 0.000000 5 N 2.490444 2.849123 2.522637 1.452648 0.000000 6 C 1.531312 2.561465 2.896282 2.480338 1.360615 7 O 2.368427 3.668994 4.115777 3.613530 2.278496 8 C 3.841724 4.305744 3.840096 2.478453 1.458723 9 H 4.435113 4.813682 4.171106 2.869250 2.119201 10 H 4.491384 4.745356 4.151526 2.655900 2.094468 11 H 4.012466 4.797139 4.599865 3.376637 2.077971 12 H 3.514397 2.962650 2.129742 1.102469 2.107109 13 H 3.791664 3.298503 2.115136 1.094241 2.091173 14 O 3.579275 2.289783 1.222605 2.376712 3.596973 15 C 2.530078 1.489827 2.436823 3.826705 4.328208 16 C 2.725598 2.419020 3.690498 4.863346 5.023248 17 C 2.449402 2.817077 4.180774 5.011286 4.818899 18 C 1.540119 2.496013 3.707268 4.107553 3.607911 19 H 2.178371 2.835374 3.863489 4.040182 3.600612 20 H 2.142781 3.415840 4.552013 4.764040 3.961533 21 C 3.838690 4.233849 5.595639 6.450060 6.208500 22 C 4.615603 4.641764 5.940175 7.043037 7.035685 23 N 4.082338 3.747987 4.931295 6.200100 6.412551 24 H 4.799225 4.199458 5.214284 6.595791 6.995118 25 C 5.987991 6.028241 7.310825 8.433985 8.417972 26 C 6.603162 6.882528 8.218802 9.193719 9.002276 27 C 6.099116 6.629074 7.990009 8.766559 8.389689 28 C 4.787890 5.423505 6.778443 7.457748 7.023691 29 H 4.727428 5.581390 6.891486 7.356195 6.746281 30 H 6.916339 7.557511 8.914565 9.593814 9.115766 31 H 7.685294 7.944334 9.271472 10.270646 10.088649 32 H 6.711742 6.575828 7.782485 9.017320 9.128828 33 C 3.827345 2.522705 2.968739 4.364495 5.210091 34 C 4.277368 3.094805 3.523566 4.622372 5.462214 35 C 5.663665 4.435558 4.643778 5.659383 6.640677 36 C 6.450931 5.102353 5.160369 6.321009 7.428525 37 C 6.166938 4.782540 4.808630 6.147186 7.256356 38 C 4.981588 3.640652 3.796195 5.254048 6.241634 39 H 5.136505 3.885256 3.986552 5.485025 6.419513 40 O 7.433537 6.043070 5.962775 7.291554 8.460524 41 C 8.317732 6.900643 6.750515 7.939493 9.174719 42 O 7.823116 6.462302 6.431607 7.533133 8.704098 43 H 9.221124 7.836989 7.767611 8.994650 10.202676 44 H 8.649421 7.187025 6.826873 7.897647 9.220961 45 H 6.259463 5.142671 5.351470 6.172216 7.102834 46 H 3.817449 2.904791 3.514080 4.368083 4.998573 47 H 3.002530 2.117382 2.758286 4.203124 4.705395 48 H 1.100746 2.094425 3.026973 3.602528 3.135537 6 7 8 9 10 6 C 0.000000 7 O 1.227182 0.000000 8 C 2.437648 2.766720 0.000000 9 H 3.095180 3.392638 1.098233 0.000000 10 H 3.214640 3.630578 1.095460 1.781537 0.000000 11 H 2.490367 2.307741 1.089920 1.782378 1.792964 12 H 3.127916 4.199119 2.849440 3.425005 2.601392 13 H 3.256528 4.288978 2.649620 2.624376 2.793010 14 O 4.078808 5.285008 4.776602 4.930026 5.002686 15 C 3.908987 4.889889 5.785177 6.236704 6.224310 16 C 4.247106 4.956691 6.451998 7.032802 6.939157 17 C 3.814874 4.260653 6.136492 6.842167 6.642716 18 C 2.520080 2.876305 4.804909 5.585535 5.326349 19 H 2.770253 3.164678 4.684932 5.605141 4.996797 20 H 2.688434 2.547815 4.953570 5.715237 5.578946 21 C 5.128534 5.379414 7.473911 8.203125 7.978965 22 C 6.061665 6.471942 8.397185 9.048107 8.895909 23 N 5.608430 6.239606 7.842931 8.401303 8.331268 24 H 6.323904 7.056515 8.448177 8.957663 8.890755 25 C 7.411511 7.742977 9.764491 10.422923 10.261913 26 C 7.899137 8.044631 10.259575 10.981616 10.758715 27 C 7.223564 7.209047 9.537557 10.314871 10.034330 28 C 5.856035 5.849289 8.152375 8.941914 8.651772 29 H 5.548636 5.361414 7.735926 8.569305 8.224885 30 H 7.918853 7.772665 10.177139 10.982827 10.665621 31 H 8.979370 9.098252 11.342170 12.063511 11.839316 32 H 8.189103 8.604044 10.517817 11.127802 11.008840 33 C 5.065040 6.138009 6.618668 7.093014 6.845275 34 C 5.385190 6.429793 6.789890 7.419876 6.831899 35 C 6.698988 7.763114 7.891057 8.506920 7.799896 36 C 7.538798 8.653921 8.699353 9.186626 8.652178 37 C 7.322007 8.447359 8.579183 8.938674 8.676123 38 C 6.192375 7.288160 7.618581 7.948895 7.854536 39 H 6.336126 7.397325 7.784613 7.988534 8.133247 40 O 8.575734 9.710175 9.752044 10.026478 9.843859 41 C 9.388521 10.544895 10.403014 10.735639 10.354602 42 O 8.881465 10.007037 9.926086 10.390756 9.807485 43 H 10.356011 11.490972 11.455559 11.794027 11.424130 44 H 9.587872 10.781525 10.358149 10.624590 10.242733 45 H 7.192913 8.208056 8.264754 8.961376 8.059085 46 H 4.835486 5.792950 6.279684 7.031155 6.294526 47 H 4.300723 5.239033 6.125759 6.403081 6.674212 48 H 2.096825 2.626444 4.390594 4.787021 5.198987 11 12 13 14 15 11 H 0.000000 12 H 3.720777 0.000000 13 H 3.687574 1.764984 0.000000 14 O 5.640108 2.823531 2.502234 0.000000 15 C 6.254134 4.247461 4.533750 2.745845 0.000000 16 C 6.697887 5.217693 5.712514 4.210658 1.504430 17 C 6.174300 5.315026 5.975163 4.989609 2.576969 18 C 4.741869 4.417397 5.113693 4.771914 3.063294 19 H 4.628383 4.076131 5.117162 4.952844 3.551561 20 H 4.656799 5.145886 5.716336 5.660328 4.011346 21 C 7.408267 6.707483 7.419688 6.329251 3.735307 22 C 8.461448 7.320238 7.938326 6.430218 3.693792 23 N 8.071659 6.528050 7.004270 5.248575 2.535340 24 H 8.774643 6.891110 7.322840 5.303716 2.797371 25 C 9.786342 8.686841 9.326408 7.739884 5.007857 26 C 10.143763 9.413153 10.143539 8.784771 6.059991 27 C 9.301389 8.965301 9.761834 8.727294 6.096599 28 C 7.916887 7.668017 8.463118 7.606887 5.096508 29 H 7.378049 7.540571 8.378489 7.842920 5.539711 30 H 9.846898 9.767335 10.605690 9.707520 7.121180 31 H 11.211456 10.479598 11.215829 9.797053 7.065242 32 H 10.614115 9.278533 9.853669 8.058386 5.384643 33 C 7.214970 4.486039 4.999296 2.824386 1.529513 34 C 7.353164 4.417095 5.379913 3.556367 2.536525 35 C 8.516373 5.292867 6.310090 4.434274 3.841566 36 C 9.406521 6.070940 6.803610 4.639281 4.291679 37 C 9.310711 6.133407 6.520943 4.116292 3.784329 38 C 8.300599 5.438307 5.666103 3.209005 2.536109 39 H 8.469185 5.858175 5.768717 3.301119 2.754372 40 O 10.530449 7.301765 7.535050 5.111581 5.010268 41 C 11.207229 7.761222 8.192818 5.922703 5.998067 42 O 10.669855 7.213251 7.937922 5.806910 5.648485 43 H 12.240136 8.829065 9.261683 6.951645 6.830534 44 H 11.231381 7.679009 8.025558 5.895876 6.455541 45 H 8.851128 5.639523 6.866808 5.250856 4.714087 46 H 6.734253 4.074090 5.272735 3.890043 2.719724 47 H 6.624346 4.816106 4.705548 2.801447 1.101404 48 H 4.498162 4.390362 4.297647 3.949991 2.718749 16 17 18 19 20 16 C 0.000000 17 C 1.363754 0.000000 18 C 2.492145 1.497672 0.000000 19 H 3.105085 2.167556 1.100022 0.000000 20 H 3.324154 2.164903 1.094124 1.763658 0.000000 21 C 2.260446 1.444700 2.685175 3.196220 2.951990 22 C 2.257375 2.299051 3.776330 4.312337 4.210241 23 N 1.395063 2.263173 3.683642 4.269712 4.361890 24 H 2.125160 3.203399 4.565070 5.080820 5.315481 25 C 3.626194 3.637061 5.071083 5.555055 5.379126 26 C 4.587486 4.208140 5.460348 5.867148 5.546225 27 C 4.596429 3.817097 4.783870 5.119009 4.673648 28 C 3.648451 2.623078 3.421396 3.771694 3.304327 29 H 4.208885 2.963483 3.270029 3.495135 2.891664 30 H 5.629663 4.744850 5.535426 5.795390 5.276272 31 H 5.616076 5.292882 6.541830 6.928157 6.594408 32 H 4.165316 4.462969 5.943910 6.440888 6.330463 33 C 2.466680 3.595539 4.191010 4.370041 5.237334 34 C 3.032378 3.811172 4.308908 4.146437 5.395400 35 C 4.317135 5.111546 5.660304 5.393770 6.739929 36 C 4.937547 5.963636 6.631448 6.519367 7.710966 37 C 4.606908 5.825069 6.557071 6.665948 7.603110 38 C 3.502581 4.784243 5.488647 5.755959 6.492880 39 H 3.775364 5.109146 5.813874 6.249410 6.734438 40 O 5.825740 7.094814 7.881591 8.031799 8.909711 41 C 6.763272 7.934884 8.668671 8.656086 9.734638 42 O 6.259632 7.283667 7.984077 7.829144 9.062185 43 H 7.467636 8.649988 9.495459 9.507119 10.545525 44 H 7.390711 8.548261 9.135929 9.084361 10.212521 45 H 5.033711 5.625525 6.089965 5.646358 7.141316 46 H 2.910798 3.297730 3.600789 3.243614 4.668037 47 H 2.150485 3.279069 3.783123 4.444928 4.581476 48 H 2.819019 2.667333 2.127206 3.049467 2.397165 21 22 23 24 25 21 C 0.000000 22 C 1.419501 0.000000 23 N 2.273930 1.395351 0.000000 24 H 3.227393 2.138144 1.009566 0.000000 25 C 2.464550 1.394795 2.528353 2.895171 0.000000 26 C 2.795185 2.381908 3.729721 4.236701 1.391283 27 C 2.405118 2.764244 4.139699 4.878123 2.438232 28 C 1.402832 2.432271 3.592933 4.493343 2.845308 29 H 2.167562 3.425135 4.441139 5.388262 3.932399 30 H 3.392639 3.850808 5.225463 5.959902 3.412075 31 H 3.881573 3.372236 4.651509 5.025040 2.145888 32 H 3.451426 2.167608 2.857978 2.852672 1.086923 33 C 4.539970 4.235553 3.015056 2.841405 5.386185 34 C 4.646890 4.488157 3.563522 3.469225 5.566942 35 C 5.770882 5.445800 4.574213 4.250827 6.321589 36 C 6.590588 6.027870 4.990722 4.418290 6.803889 37 C 6.508725 5.831098 4.604133 3.929368 6.642770 38 C 5.589149 5.001012 3.665530 3.132317 5.973219 39 H 5.914507 5.270458 3.879331 3.333911 6.217446 40 O 7.697659 6.879132 5.655258 4.848625 7.541921 41 C 8.506635 7.735942 6.619062 5.838219 8.343652 42 O 7.813016 7.156102 6.176616 5.504268 7.777951 43 H 9.085530 8.194552 7.146627 6.286764 8.642762 44 H 9.249920 8.575089 7.405190 6.681358 9.277114 45 H 6.192477 5.971363 5.293098 5.044109 6.767096 46 H 4.166028 4.315250 3.651116 3.832702 5.450562 47 H 4.324460 4.115301 2.861460 2.976269 5.342097 48 H 3.894867 4.552839 4.009062 4.733444 5.869505 26 27 28 29 30 26 C 0.000000 27 C 1.407798 0.000000 28 C 2.435653 1.389429 0.000000 29 H 3.422079 2.155914 1.087125 0.000000 30 H 2.158007 1.086758 2.146422 2.480243 0.000000 31 H 1.086595 2.159081 3.410311 4.306589 2.470844 32 H 2.164979 3.428801 3.932220 5.019309 4.314065 33 C 6.536580 6.750249 5.892723 6.425810 7.791127 34 C 6.575389 6.699406 5.854109 6.317118 7.674604 35 C 7.343347 7.602120 6.907374 7.420551 8.551329 36 C 7.965525 8.412209 7.811257 8.428753 9.409304 37 C 7.920676 8.443005 7.833333 8.505902 9.495143 38 C 7.255386 7.683109 6.969405 7.608799 8.754450 39 H 7.538193 8.010480 7.314060 7.972565 9.093778 40 O 8.864791 9.523610 9.018020 9.750861 10.579642 41 C 9.599742 10.242068 9.762696 10.466734 11.260282 42 O 8.932415 9.479129 8.986766 9.639385 10.452400 43 H 9.895950 10.654680 10.302481 11.071361 11.656996 44 H 10.531689 11.100962 10.530271 11.172195 12.123712 45 H 7.655689 7.844913 7.185864 7.632807 8.718046 46 H 6.277536 6.192018 5.244341 5.570784 7.100332 47 H 6.468586 6.612543 5.688273 6.179887 7.650800 48 H 6.509946 6.078151 4.846806 4.864445 6.905251 31 32 33 34 35 31 H 0.000000 32 H 2.490525 0.000000 33 C 7.463264 5.576554 0.000000 34 C 7.482434 5.832840 1.395646 0.000000 35 C 8.143009 6.426297 2.446006 1.404453 0.000000 36 C 8.698614 6.705188 2.763982 2.373058 1.379799 37 C 8.667862 6.466758 2.380725 2.747137 2.420656 38 C 8.087451 5.917721 1.409617 2.434292 2.848109 39 H 8.354200 6.102635 2.181288 3.424242 3.933137 40 O 9.520511 7.198479 3.705136 4.107140 3.570326 41 C 10.217265 8.005655 4.545076 4.535187 3.579689 42 O 9.568279 7.553438 4.123247 3.699489 2.485399 43 H 10.415665 8.184051 5.404584 5.392462 4.392512 44 H 11.195274 8.992806 5.028256 5.023055 4.082154 45 H 8.415700 6.918666 3.432981 2.178734 1.084812 46 H 7.229360 5.902383 2.145308 1.086004 2.153390 47 H 7.431025 5.597013 2.143276 3.419507 4.588621 48 H 7.564256 6.548181 4.204880 4.917318 6.311946 36 37 38 39 40 36 C 0.000000 37 C 1.392738 0.000000 38 C 2.424686 1.378964 0.000000 39 H 3.411158 2.153309 1.085315 0.000000 40 O 2.261758 1.376642 2.481108 2.804078 0.000000 41 C 2.225843 2.225967 3.577136 4.120206 1.431126 42 O 1.376442 2.262092 3.572288 4.414345 2.313025 43 H 3.074084 3.074406 4.391010 4.845879 2.069684 44 H 2.827922 2.827653 4.076661 4.552458 2.075060 45 H 2.154674 3.408784 3.932874 5.017919 4.415253 46 H 3.360111 3.832950 3.411774 4.315423 5.191802 47 H 4.756879 3.940803 2.567128 2.323600 4.974088 48 H 6.947266 6.467090 5.171441 5.109968 7.647136 41 42 43 44 45 41 C 0.000000 42 O 1.431285 0.000000 43 H 1.092293 2.070084 0.000000 44 H 1.100289 2.075007 1.808732 0.000000 45 H 4.129606 2.811857 4.848462 4.575088 0.000000 46 H 5.564148 4.615644 6.406642 6.025577 2.502082 47 H 6.141775 6.043795 6.934152 6.570402 5.554912 48 H 8.672225 8.316854 9.529611 9.039225 7.011512 46 47 48 46 H 0.000000 47 H 3.772621 0.000000 48 H 4.608709 2.810442 0.000000 Stoichiometry C22H19N3O4 Framework group C1[X(C22H19N3O4)] Deg. of freedom 138 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.282717 1.047967 -0.403335 2 7 0 0.831414 1.344881 -0.362510 3 6 0 0.380323 2.635804 -0.423099 4 6 0 1.262144 3.693680 0.231759 5 7 0 2.689848 3.426282 0.213245 6 6 0 3.225775 2.212382 -0.087590 7 8 0 4.433278 1.994154 -0.104570 8 6 0 3.569768 4.539485 0.551463 9 1 0 3.602207 5.279795 -0.259095 10 1 0 3.201471 5.030538 1.458798 11 1 0 4.573076 4.146651 0.715723 12 1 0 0.908422 3.816859 1.268651 13 1 0 1.058513 4.634718 -0.288189 14 8 0 -0.703326 2.961520 -0.886109 15 6 0 -0.083588 0.286551 -0.874657 16 6 0 0.548975 -1.047292 -0.584764 17 6 0 1.727257 -1.292894 0.056452 18 6 0 2.630296 -0.171982 0.470095 19 1 0 2.517730 0.081323 1.534620 20 1 0 3.686473 -0.406686 0.307274 21 6 0 1.868421 -2.727354 0.154202 22 6 0 0.719629 -3.294576 -0.456960 23 7 0 -0.065277 -2.247829 -0.941985 24 1 0 -1.044701 -2.323313 -1.174908 25 6 0 0.518796 -4.672937 -0.529336 26 6 0 1.497493 -5.494606 0.020828 27 6 0 2.651004 -4.953472 0.619561 28 6 0 2.846217 -3.579559 0.688618 29 1 0 3.739689 -3.171060 1.154106 30 1 0 3.398603 -5.624783 1.033660 31 1 0 1.372661 -6.573394 -0.015515 32 1 0 -0.368392 -5.089104 -0.999553 33 6 0 -1.471526 0.323243 -0.233025 34 6 0 -1.609350 0.189558 1.149350 35 6 0 -2.870735 0.144562 1.765283 36 6 0 -3.972815 0.222283 0.938708 37 6 0 -3.842914 0.336501 -0.443247 38 6 0 -2.610880 0.386930 -1.060573 39 1 0 -2.522455 0.506562 -2.135644 40 8 0 -5.091326 0.343339 -1.023389 41 6 0 -6.003258 0.496343 0.068898 42 8 0 -5.306652 0.155736 1.271937 43 1 0 -6.850009 -0.180334 -0.066104 44 1 0 -6.336415 1.543565 0.123383 45 1 0 -2.975486 0.041956 2.840139 46 1 0 -0.717556 0.114360 1.764535 47 1 0 -0.206981 0.422409 -1.960662 48 1 0 2.532961 0.764894 -1.437206 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1791649 0.1440043 0.0859454 Standard basis: 6-31G(d) (6D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 888 primitive gaussians, 473 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2718.7288837131 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 473 RedAO= T EigKep= 3.44D-04 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-13362/179473/Gau-10091.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.001170 0.000263 -0.008095 Ang= 0.94 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1314.93682164 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0093 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 -0.001267546 0.001168169 -0.000059220 2 7 -0.001422737 -0.002309213 -0.000184307 3 6 0.000666042 0.003060974 -0.001801486 4 6 -0.000691377 0.000629865 -0.000175179 5 7 -0.000003689 0.000631690 -0.000521981 6 6 0.001860687 -0.003495688 0.001415037 7 8 -0.000240586 0.000847178 -0.000598897 8 6 -0.000841850 -0.000370263 0.000234681 9 1 -0.000431987 -0.000201612 0.000757437 10 1 0.000888439 -0.000373159 -0.000544561 11 1 0.000069394 -0.000034608 0.000427337 12 1 0.000026077 0.000387127 0.000029104 13 1 -0.000158776 0.000425579 0.000062072 14 8 0.000305588 -0.001150153 0.001435733 15 6 0.001416753 -0.001273491 -0.001664315 16 6 -0.009146080 0.001137787 0.004587740 17 6 0.000778008 -0.002443458 -0.002297947 18 6 -0.000537192 -0.000243882 -0.000156323 19 1 0.000008445 0.000349226 -0.000095572 20 1 0.000087326 0.000047442 0.000153023 21 6 0.002583158 0.001713416 -0.000413393 22 6 0.000658851 0.006711813 0.005007032 23 7 0.005871361 -0.004431808 -0.006462260 24 1 -0.000554886 0.000174500 -0.000147539 25 6 -0.001176376 -0.000462008 0.000488968 26 6 -0.000452255 -0.000449784 -0.000134338 27 6 -0.000309685 -0.000936314 -0.000525237 28 6 0.000790965 -0.000294094 -0.000603050 29 1 -0.000106596 0.000021711 0.000000302 30 1 0.000096507 0.000123608 0.000012772 31 1 -0.000073720 0.000160792 0.000220296 32 1 -0.000079722 -0.000174517 -0.000093156 33 6 -0.000646641 0.001557800 -0.000019437 34 6 0.000979494 -0.001023069 0.000089560 35 6 0.001043916 -0.001011974 -0.000018676 36 6 -0.000948716 -0.000063726 0.000904016 37 6 -0.000744683 -0.000278430 0.000592803 38 6 0.000339664 0.000588319 -0.000891274 39 1 0.000120366 -0.000088284 0.000178035 40 8 0.000533812 0.000322663 -0.000210608 41 6 0.000083972 0.000257246 0.000423419 42 8 0.000463566 0.000163199 -0.000197734 43 1 -0.000119921 -0.000147742 -0.000090508 44 1 -0.000179170 -0.000042475 0.000087878 45 1 -0.000068338 0.000103696 0.000097578 46 1 0.000138439 0.000198254 0.000193728 47 1 0.000256693 -0.000039794 0.000475291 48 1 0.000135008 0.000557491 0.000033158 ------------------------------------------------------------------- Cartesian Forces: Max 0.009146080 RMS 0.001602209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005971413 RMS 0.000710936 Search for a local minimum. Step number 18 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 DE= -7.22D-04 DEPred=-5.01D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 3.43D-01 DXNew= 1.1468D+00 1.0296D+00 Trust test= 1.44D+00 RLast= 3.43D-01 DXMaxT set to 1.03D+00 ITU= 1 0 -1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00118 0.00232 0.00435 0.00634 0.00711 Eigenvalues --- 0.01034 0.01249 0.01327 0.01499 0.01732 Eigenvalues --- 0.01807 0.01920 0.02250 0.02564 0.02656 Eigenvalues --- 0.02737 0.02802 0.02805 0.02810 0.02816 Eigenvalues --- 0.02817 0.02820 0.02837 0.02859 0.02863 Eigenvalues --- 0.02864 0.02866 0.02868 0.02885 0.03051 Eigenvalues --- 0.03115 0.03182 0.03492 0.03742 0.04050 Eigenvalues --- 0.04745 0.05425 0.05880 0.06131 0.06343 Eigenvalues --- 0.06581 0.06716 0.06962 0.07574 0.07606 Eigenvalues --- 0.07771 0.08497 0.09300 0.10006 0.10733 Eigenvalues --- 0.11741 0.11891 0.11979 0.14545 0.15667 Eigenvalues --- 0.15960 0.15987 0.15996 0.15999 0.16000 Eigenvalues --- 0.16000 0.16007 0.16052 0.16390 0.18088 Eigenvalues --- 0.18588 0.19837 0.20060 0.21995 0.22359 Eigenvalues --- 0.22405 0.22643 0.22786 0.23472 0.23608 Eigenvalues --- 0.23875 0.24092 0.24495 0.24556 0.24806 Eigenvalues --- 0.24958 0.25293 0.25447 0.26405 0.27647 Eigenvalues --- 0.28512 0.28917 0.29999 0.30479 0.31061 Eigenvalues --- 0.31659 0.31760 0.31806 0.32075 0.32089 Eigenvalues --- 0.32103 0.32143 0.32153 0.32238 0.32324 Eigenvalues --- 0.32867 0.33051 0.33228 0.33253 0.33306 Eigenvalues --- 0.33333 0.33367 0.33388 0.33525 0.35002 Eigenvalues --- 0.35196 0.37610 0.37784 0.38576 0.39379 Eigenvalues --- 0.43528 0.45370 0.47007 0.48232 0.49256 Eigenvalues --- 0.49566 0.49778 0.50853 0.50995 0.52782 Eigenvalues --- 0.52878 0.53600 0.55764 0.56084 0.56410 Eigenvalues --- 0.56793 0.56958 0.57200 0.58160 0.61260 Eigenvalues --- 0.73868 0.99895 1.00617 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 RFO step: Lambda=-3.49269773D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.57937 -1.57937 Iteration 1 RMS(Cart)= 0.17314833 RMS(Int)= 0.01503056 Iteration 2 RMS(Cart)= 0.02879255 RMS(Int)= 0.00166745 Iteration 3 RMS(Cart)= 0.00076905 RMS(Int)= 0.00161948 Iteration 4 RMS(Cart)= 0.00000163 RMS(Int)= 0.00161948 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00161948 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80043 -0.00059 0.00002 0.00099 -0.00294 2.79749 R2 2.89376 0.00029 0.00392 -0.00250 -0.00023 2.89353 R3 2.91040 -0.00056 0.00161 -0.00117 0.00102 2.91142 R4 2.08011 0.00018 0.00025 0.00084 0.00110 2.08121 R5 2.58667 0.00154 0.00318 0.00822 0.01062 2.59730 R6 2.81536 -0.00103 -0.00749 0.00638 -0.00180 2.81356 R7 2.88179 -0.00075 -0.00419 -0.00532 -0.00792 2.87386 R8 2.31039 0.00039 0.00058 0.00143 0.00201 2.31240 R9 2.74511 -0.00024 0.00182 -0.00215 0.00213 2.74723 R10 2.08336 -0.00020 -0.00242 -0.00196 -0.00438 2.07898 R11 2.06782 0.00036 -0.00012 0.00178 0.00167 2.06948 R12 2.57119 -0.00001 0.00471 -0.00161 0.00402 2.57521 R13 2.75659 -0.00090 0.00001 -0.00157 -0.00156 2.75503 R14 2.31904 0.00036 0.00037 0.00032 0.00069 2.31973 R15 2.07536 -0.00034 -0.00036 -0.00185 -0.00221 2.07315 R16 2.07012 0.00048 -0.00163 0.00090 -0.00073 2.06939 R17 2.05965 -0.00036 -0.00184 -0.00187 -0.00371 2.05594 R18 2.84296 0.00062 -0.00265 -0.00543 -0.00774 2.83522 R19 2.89036 0.00110 0.00020 0.00327 0.00347 2.89383 R20 2.08135 -0.00023 -0.00270 -0.00111 -0.00381 2.07754 R21 2.57712 0.00280 -0.00207 0.00206 0.00025 2.57737 R22 2.63629 -0.00597 0.00218 -0.00758 -0.00549 2.63079 R23 2.83019 -0.00057 0.00519 -0.00374 0.00205 2.83224 R24 2.73009 -0.00250 0.00036 -0.00349 -0.00331 2.72678 R25 2.07874 -0.00023 -0.00146 -0.00116 -0.00262 2.07612 R26 2.06759 -0.00016 -0.00306 -0.00248 -0.00553 2.06206 R27 2.68247 0.00148 -0.00525 -0.00111 -0.00606 2.67641 R28 2.65097 0.00098 -0.00148 0.00035 -0.00115 2.64982 R29 2.63683 -0.00577 0.00067 -0.00885 -0.00781 2.62902 R30 2.63578 0.00165 -0.00040 0.00228 0.00188 2.63766 R31 1.90780 0.00015 -0.00275 -0.00211 -0.00486 1.90295 R32 2.62914 0.00074 0.00145 0.00145 0.00293 2.63207 R33 2.05399 -0.00004 -0.00081 -0.00077 -0.00158 2.05241 R34 2.66035 0.00087 -0.00124 0.00011 -0.00111 2.65924 R35 2.05337 -0.00003 -0.00114 -0.00089 -0.00203 2.05133 R36 2.62564 0.00098 0.00218 0.00222 0.00439 2.63003 R37 2.05367 -0.00011 -0.00106 -0.00104 -0.00209 2.05158 R38 2.05437 -0.00008 -0.00133 -0.00111 -0.00244 2.05193 R39 2.63739 0.00195 -0.00112 0.00192 0.00081 2.63820 R40 2.66379 0.00004 0.00025 0.00052 0.00077 2.66456 R41 2.65403 0.00078 0.00122 0.00170 0.00294 2.65697 R42 2.05225 -0.00018 -0.00174 -0.00120 -0.00294 2.04931 R43 2.60744 0.00110 0.00040 0.00132 0.00172 2.60916 R44 2.05000 -0.00008 -0.00089 -0.00091 -0.00180 2.04819 R45 2.63189 0.00042 0.00142 0.00107 0.00257 2.63447 R46 2.60110 -0.00008 -0.00046 -0.00099 -0.00142 2.59968 R47 2.60586 0.00093 0.00091 0.00047 0.00137 2.60724 R48 2.60148 -0.00006 -0.00072 -0.00070 -0.00140 2.60008 R49 2.05095 -0.00019 -0.00059 -0.00133 -0.00191 2.04903 R50 2.70444 0.00018 -0.00004 0.00039 0.00027 2.70471 R51 2.70474 0.00021 -0.00005 0.00058 0.00047 2.70520 R52 2.06414 0.00006 -0.00082 -0.00020 -0.00102 2.06312 R53 2.07924 -0.00012 -0.00156 -0.00146 -0.00302 2.07622 A1 2.03207 -0.00005 -0.01082 -0.00077 -0.01867 2.01340 A2 1.94346 0.00011 -0.00442 0.00214 -0.00255 1.94091 A3 1.87553 -0.00004 0.00679 0.00959 0.01785 1.89339 A4 1.92453 -0.00039 0.00686 -0.02162 -0.00929 1.91524 A5 1.82266 0.00030 0.00218 0.00676 0.00963 1.83229 A6 1.85215 0.00012 0.00096 0.00636 0.00696 1.85910 A7 2.10654 -0.00031 -0.01334 -0.00457 -0.02773 2.07881 A8 2.03720 0.00095 0.02331 0.01260 0.03175 2.06895 A9 2.04018 -0.00071 -0.04605 -0.01896 -0.05962 1.98056 A10 2.03159 0.00014 -0.00239 0.01693 0.00661 2.03820 A11 2.16532 -0.00033 -0.01291 -0.00258 -0.01167 2.15364 A12 2.08328 0.00013 0.01426 -0.01503 0.00310 2.08638 A13 2.02101 0.00001 -0.00186 0.01729 0.01020 2.03121 A14 1.87115 -0.00005 -0.00738 -0.01168 -0.01749 1.85366 A15 1.85972 -0.00012 0.00884 -0.00291 0.00727 1.86699 A16 1.92611 -0.00028 -0.00676 0.00038 -0.00530 1.92082 A17 1.91256 0.00048 0.00665 0.00103 0.00924 1.92179 A18 1.86618 -0.00004 0.00111 -0.00606 -0.00540 1.86079 A19 2.15816 0.00020 0.00477 0.00881 0.00718 2.16533 A20 2.03692 -0.00010 -0.00359 -0.00519 -0.00627 2.03065 A21 2.08807 -0.00010 -0.00015 -0.00367 -0.00133 2.08675 A22 2.07308 0.00003 0.00274 0.00187 -0.00577 2.06731 A23 2.05771 0.00014 0.00091 0.00156 0.00710 2.06480 A24 2.15230 -0.00016 -0.00333 -0.00304 -0.00169 2.15061 A25 1.94026 -0.00116 -0.00055 -0.00937 -0.00990 1.93036 A26 1.90850 0.00135 -0.00021 0.00854 0.00834 1.91684 A27 1.89143 -0.00009 -0.00034 0.00152 0.00117 1.89260 A28 1.89554 -0.00003 -0.00050 0.00082 0.00035 1.89589 A29 1.90392 0.00057 0.00100 0.00513 0.00613 1.91006 A30 1.92434 -0.00065 0.00062 -0.00679 -0.00618 1.91816 A31 1.88110 0.00027 0.00950 0.01545 0.02196 1.90306 A32 1.97803 -0.00126 -0.02324 -0.00074 -0.02416 1.95387 A33 1.89667 0.00010 0.00280 -0.00981 -0.00647 1.89021 A34 1.89862 0.00144 0.00725 0.00840 0.01877 1.91739 A35 1.92460 -0.00037 0.01233 -0.00220 0.00947 1.93407 A36 1.88495 -0.00020 -0.00758 -0.01118 -0.01977 1.86518 A37 2.23135 -0.00163 -0.00587 -0.00896 -0.01671 2.21464 A38 2.12764 0.00187 0.00396 0.01006 0.01530 2.14294 A39 1.92393 -0.00024 0.00156 -0.00123 0.00045 1.92438 A40 2.11301 0.00066 -0.00088 0.00092 -0.00160 2.11141 A41 1.87031 -0.00102 -0.00167 -0.00119 -0.00274 1.86757 A42 2.29900 0.00037 0.00257 0.00020 0.00427 2.30326 A43 1.87563 -0.00011 0.00290 0.00725 0.00875 1.88438 A44 1.92125 -0.00010 -0.00339 -0.00749 -0.01065 1.91060 A45 1.87903 -0.00006 0.00105 -0.00146 0.00014 1.87918 A46 1.95835 -0.00002 -0.00035 0.00210 0.00139 1.95974 A47 1.96102 0.00030 0.00100 0.00063 0.00282 1.96384 A48 1.86731 -0.00001 -0.00129 -0.00153 -0.00304 1.86427 A49 1.86351 -0.00098 0.00167 -0.00074 0.00069 1.86420 A50 2.34209 0.00066 -0.00358 -0.00132 -0.00478 2.33731 A51 2.07757 0.00032 0.00193 0.00209 0.00409 2.08166 A52 1.88088 0.00019 0.00119 0.00007 0.00150 1.88238 A53 2.13383 -0.00058 -0.00009 -0.00166 -0.00188 2.13195 A54 2.26829 0.00039 -0.00106 0.00167 0.00048 2.26877 A55 1.88481 0.00205 -0.00260 0.00334 0.00042 1.88523 A56 2.15386 -0.00069 0.00556 0.00383 0.00931 2.16317 A57 2.17709 -0.00122 0.00183 -0.00080 0.00086 2.17795 A58 2.05084 0.00010 -0.00015 0.00023 0.00012 2.05096 A59 2.11572 0.00017 0.00062 0.00149 0.00209 2.11781 A60 2.11663 -0.00027 -0.00047 -0.00172 -0.00221 2.11441 A61 2.11479 0.00026 -0.00003 0.00080 0.00081 2.11560 A62 2.08553 -0.00042 -0.00092 -0.00258 -0.00352 2.08200 A63 2.08286 0.00015 0.00096 0.00179 0.00272 2.08558 A64 2.11338 -0.00004 -0.00113 -0.00111 -0.00222 2.11116 A65 2.08091 0.00014 0.00095 0.00148 0.00242 2.08333 A66 2.08890 -0.00009 0.00017 -0.00037 -0.00020 2.08870 A67 2.07583 -0.00005 -0.00054 -0.00033 -0.00090 2.07494 A68 2.10331 0.00007 0.00050 0.00060 0.00111 2.10442 A69 2.10403 -0.00001 0.00003 -0.00026 -0.00022 2.10380 A70 2.09766 0.00043 0.00119 0.00248 0.00364 2.10130 A71 2.08089 -0.00010 -0.00177 -0.00053 -0.00234 2.07855 A72 2.10134 -0.00031 0.00109 -0.00120 -0.00017 2.10116 A73 2.12486 0.00012 0.00002 0.00094 0.00094 2.12580 A74 2.07901 0.00001 0.00163 0.00115 0.00279 2.08180 A75 2.07930 -0.00014 -0.00166 -0.00207 -0.00372 2.07558 A76 2.04074 -0.00020 -0.00022 -0.00071 -0.00096 2.03978 A77 2.12268 0.00024 -0.00025 0.00073 0.00049 2.12317 A78 2.11971 -0.00003 0.00048 0.00001 0.00050 2.12021 A79 2.12297 -0.00002 0.00003 -0.00003 -0.00004 2.12293 A80 2.24753 0.00005 0.00024 -0.00008 0.00019 2.24773 A81 1.91194 -0.00002 0.00011 0.00048 0.00038 1.91233 A82 2.13003 0.00023 -0.00014 0.00020 0.00004 2.13007 A83 1.91132 -0.00010 0.00096 0.00026 0.00102 1.91234 A84 2.24131 -0.00012 -0.00056 -0.00018 -0.00067 2.24064 A85 2.04618 0.00018 -0.00045 0.00089 0.00038 2.04656 A86 2.11842 0.00003 -0.00095 -0.00034 -0.00128 2.11714 A87 2.11797 -0.00021 0.00124 -0.00068 0.00057 2.11854 A88 1.83045 0.00019 0.00276 0.00448 0.00673 1.83719 A89 1.88173 -0.00015 0.00233 0.00096 0.00281 1.88454 A90 1.91071 0.00004 -0.00055 -0.00040 -0.00083 1.90988 A91 1.90974 0.00002 0.00034 0.00149 0.00193 1.91168 A92 1.91108 -0.00001 -0.00044 -0.00101 -0.00132 1.90975 A93 1.90947 0.00007 0.00080 0.00119 0.00209 1.91156 A94 1.94016 0.00002 -0.00233 -0.00213 -0.00447 1.93569 A95 1.83034 0.00014 0.00303 0.00426 0.00683 1.83717 D1 0.31444 0.00079 0.14750 0.11156 0.25636 0.57081 D2 2.97782 0.00047 0.04928 0.08200 0.12848 3.10630 D3 2.54086 0.00029 0.14359 0.08219 0.22527 2.76613 D4 -1.07895 -0.00003 0.04537 0.05262 0.09739 -0.98156 D5 -1.72096 0.00046 0.14635 0.09660 0.24289 -1.47807 D6 0.94242 0.00015 0.04813 0.06704 0.11500 1.05742 D7 0.00594 -0.00091 -0.08274 -0.13652 -0.21828 -0.21234 D8 3.13290 0.00003 -0.06543 -0.10768 -0.17210 2.96080 D9 -2.22975 -0.00066 -0.07353 -0.11895 -0.19103 -2.42078 D10 0.89722 0.00028 -0.05622 -0.09011 -0.14486 0.75236 D11 2.07042 -0.00078 -0.07876 -0.12021 -0.19985 1.87057 D12 -1.08580 0.00016 -0.06145 -0.09137 -0.15368 -1.23948 D13 0.91434 -0.00018 0.00382 0.00060 0.00509 0.91943 D14 -1.22315 -0.00003 0.00447 -0.00204 0.00435 -1.21880 D15 3.03045 0.00007 0.00723 0.00462 0.01352 3.04396 D16 -3.08546 -0.00049 -0.00876 -0.01675 -0.02947 -3.11493 D17 1.06024 -0.00033 -0.00811 -0.01939 -0.03021 1.03002 D18 -0.96935 -0.00023 -0.00535 -0.01273 -0.02104 -0.99040 D19 -1.12135 -0.00026 -0.00255 -0.01565 -0.01903 -1.14039 D20 3.02435 -0.00010 -0.00191 -0.01829 -0.01978 3.00457 D21 0.99476 0.00000 0.00086 -0.01163 -0.01061 0.98415 D22 -0.58419 -0.00026 -0.10307 0.02299 -0.07572 -0.65991 D23 2.64131 0.00054 -0.08828 0.03310 -0.05209 2.58922 D24 3.03640 -0.00038 -0.02069 0.04432 0.02239 3.05879 D25 -0.02129 0.00042 -0.00591 0.05443 0.04602 0.02474 D26 0.55824 -0.00032 -0.06886 -0.06382 -0.13438 0.42386 D27 2.66022 0.00089 -0.06767 -0.04309 -0.11112 2.54911 D28 -1.52742 -0.00009 -0.09043 -0.06450 -0.15474 -1.68217 D29 -3.04309 -0.00054 -0.15590 -0.08864 -0.24824 2.99186 D30 -0.94110 0.00068 -0.15471 -0.06791 -0.22497 -1.16607 D31 1.15444 -0.00030 -0.17747 -0.08932 -0.26860 0.88584 D32 0.54306 -0.00040 -0.01028 -0.13775 -0.14916 0.39390 D33 -1.61513 0.00000 0.00577 -0.14105 -0.13550 -1.75063 D34 2.67481 0.00013 0.00372 -0.12730 -0.12460 2.55021 D35 -2.67828 -0.00119 -0.02551 -0.14682 -0.17259 -2.85088 D36 1.44671 -0.00078 -0.00946 -0.15013 -0.15893 1.28778 D37 -0.54653 -0.00066 -0.01151 -0.13638 -0.14804 -0.69457 D38 -0.24417 0.00038 0.07568 0.11676 0.19254 -0.05163 D39 2.90657 0.00026 0.02674 0.12372 0.15076 3.05733 D40 1.88504 0.00009 0.05894 0.11428 0.17247 2.05750 D41 -1.24741 -0.00003 0.01000 0.12123 0.13069 -1.11672 D42 -2.34760 0.00016 0.06031 0.10772 0.16827 -2.17933 D43 0.80314 0.00004 0.01137 0.11467 0.12649 0.92963 D44 -0.01869 0.00019 -0.02661 0.01967 -0.00646 -0.02515 D45 3.13838 -0.00081 -0.04499 -0.01088 -0.05514 3.08324 D46 3.11350 0.00031 0.02363 0.01252 0.03656 -3.13312 D47 -0.01262 -0.00068 0.00524 -0.01802 -0.01212 -0.02473 D48 -1.26858 0.00026 -0.01331 0.08913 0.07554 -1.19304 D49 0.82423 0.00036 -0.01441 0.08981 0.07510 0.89933 D50 2.92241 0.00032 -0.01399 0.08751 0.07324 2.99565 D51 1.88177 0.00014 -0.06031 0.09571 0.03570 1.91747 D52 -2.30861 0.00025 -0.06141 0.09640 0.03527 -2.27334 D53 -0.21043 0.00021 -0.06099 0.09410 0.03340 -0.17702 D54 0.02605 0.00026 0.06654 0.04525 0.11090 0.13695 D55 3.14024 0.00011 0.04112 0.03893 0.07992 -3.06303 D56 -2.12518 0.00075 0.08458 0.03153 0.11492 -2.01026 D57 0.98901 0.00059 0.05916 0.02521 0.08394 1.07295 D58 2.09389 0.00034 0.08231 0.04136 0.12198 2.21586 D59 -1.07511 0.00019 0.05689 0.03503 0.09100 -0.98411 D60 -1.02656 -0.00023 0.02084 -0.04490 -0.02272 -1.04927 D61 2.20180 -0.00051 0.01422 -0.05462 -0.03906 2.16274 D62 1.06546 0.00031 0.02305 -0.02004 0.00227 1.06773 D63 -1.98937 0.00003 0.01643 -0.02976 -0.01408 -2.00345 D64 -3.12876 0.00057 0.03759 -0.02436 0.01265 -3.11610 D65 0.09960 0.00029 0.03097 -0.03408 -0.00370 0.09590 D66 -0.09348 0.00009 -0.01856 -0.00072 -0.01861 -0.11209 D67 3.08808 -0.00005 -0.01891 0.00100 -0.01717 3.07092 D68 3.07291 0.00021 0.00442 0.00484 0.00891 3.08182 D69 -0.02872 0.00006 0.00406 0.00655 0.01036 -0.01836 D70 -3.07019 0.00013 0.01779 -0.00055 0.01727 -3.05292 D71 -0.29978 0.00032 0.03037 0.01593 0.04630 -0.25348 D72 0.04834 -0.00003 -0.00365 -0.00602 -0.00944 0.03891 D73 2.81875 0.00016 0.00893 0.01046 0.01959 2.83834 D74 -0.37874 -0.00011 -0.02250 -0.02400 -0.04579 -0.42454 D75 1.73560 -0.00032 -0.02499 -0.02717 -0.05233 1.68327 D76 -2.44259 -0.00013 -0.02620 -0.02719 -0.05325 -2.49584 D77 2.71167 0.00004 -0.02218 -0.02622 -0.04789 2.66378 D78 -1.45716 -0.00017 -0.02468 -0.02939 -0.05443 -1.51160 D79 0.64783 0.00002 -0.02588 -0.02941 -0.05535 0.59248 D80 -0.00129 0.00001 -0.00300 -0.00447 -0.00732 -0.00860 D81 3.13516 0.00003 0.00146 0.00269 0.00416 3.13932 D82 -3.09701 -0.00016 -0.00328 -0.00252 -0.00543 -3.10243 D83 0.03944 -0.00014 0.00118 0.00464 0.00605 0.04549 D84 0.03037 -0.00007 0.00087 0.00081 0.00169 0.03206 D85 -3.13025 -0.00004 0.00297 0.00497 0.00793 -3.12231 D86 -3.10700 -0.00009 -0.00276 -0.00505 -0.00776 -3.11476 D87 0.01556 -0.00006 -0.00066 -0.00089 -0.00151 0.01405 D88 3.13188 0.00001 -0.00476 -0.00645 -0.01112 3.12076 D89 -0.00395 -0.00003 -0.00264 -0.00669 -0.00925 -0.01320 D90 -0.01535 0.00003 0.00012 0.00139 0.00146 -0.01388 D91 3.13201 -0.00001 0.00223 0.00114 0.00333 3.13534 D92 -0.04784 0.00002 0.00165 0.00296 0.00447 -0.04336 D93 -2.81207 -0.00033 -0.01213 -0.01505 -0.02711 -2.83918 D94 3.11475 0.00000 -0.00069 -0.00158 -0.00240 3.11235 D95 0.35052 -0.00035 -0.01447 -0.01959 -0.03398 0.31654 D96 -0.00403 0.00004 0.00067 -0.00048 0.00019 -0.00384 D97 3.13936 0.00000 -0.00092 -0.00155 -0.00248 3.13689 D98 3.11392 0.00008 0.00331 0.00466 0.00795 3.12187 D99 -0.02587 0.00004 0.00172 0.00359 0.00529 -0.02059 D100 -0.00742 0.00000 -0.00015 0.00135 0.00118 -0.00624 D101 3.13896 -0.00002 -0.00136 -0.00048 -0.00183 3.13713 D102 3.13237 0.00004 0.00144 0.00242 0.00384 3.13621 D103 -0.00443 0.00001 0.00024 0.00060 0.00084 -0.00360 D104 0.00737 -0.00002 -0.00037 -0.00085 -0.00122 0.00616 D105 -3.13453 0.00001 -0.00096 -0.00095 -0.00189 -3.13642 D106 -3.13900 0.00000 0.00082 0.00096 0.00178 -3.13722 D107 0.00228 0.00003 0.00023 0.00086 0.00111 0.00338 D108 0.00439 0.00000 0.00036 -0.00058 -0.00019 0.00420 D109 3.14021 0.00004 -0.00175 -0.00033 -0.00205 3.13816 D110 -3.13689 -0.00002 0.00095 -0.00048 0.00048 -3.13641 D111 -0.00106 0.00002 -0.00116 -0.00023 -0.00138 -0.00244 D112 -3.07933 -0.00015 0.00561 -0.00648 -0.00090 -3.08023 D113 0.05793 -0.00003 -0.00062 0.00029 -0.00035 0.05758 D114 -0.02552 0.00014 0.01216 0.00339 0.01555 -0.00997 D115 3.11174 0.00027 0.00593 0.01017 0.01610 3.12784 D116 3.07488 0.00013 -0.00747 0.00473 -0.00277 3.07211 D117 -0.10405 0.00010 -0.01249 0.00109 -0.01142 -0.11547 D118 0.02024 -0.00019 -0.01411 -0.00521 -0.01931 0.00092 D119 3.12449 -0.00021 -0.01913 -0.00885 -0.02796 3.09653 D120 0.01343 0.00001 -0.00241 0.00114 -0.00127 0.01216 D121 -3.14012 0.00005 -0.00113 0.00389 0.00277 -3.13735 D122 -3.12383 -0.00012 0.00381 -0.00564 -0.00184 -3.12567 D123 0.00581 -0.00008 0.00510 -0.00289 0.00220 0.00801 D124 0.00293 -0.00010 -0.00493 -0.00375 -0.00867 -0.00574 D125 3.09864 0.00014 0.00591 0.00735 0.01329 3.11193 D126 -3.12673 -0.00015 -0.00620 -0.00650 -0.01270 -3.13943 D127 -0.03102 0.00009 0.00464 0.00460 0.00925 -0.02177 D128 -0.00747 0.00005 0.00256 0.00187 0.00443 -0.00304 D129 3.10203 0.00023 0.00994 0.01051 0.02048 3.12251 D130 -3.11111 -0.00015 -0.00640 -0.00730 -0.01372 -3.12484 D131 -0.00161 0.00003 0.00097 0.00134 0.00232 0.00071 D132 2.99068 -0.00014 0.00397 0.00571 0.00972 3.00040 D133 -0.19236 0.00007 0.01376 0.01573 0.02954 -0.16282 D134 -0.00423 0.00009 0.00703 0.00267 0.00970 0.00547 D135 -3.10850 0.00011 0.01210 0.00630 0.01840 -3.09010 D136 -3.10722 -0.00012 -0.00187 -0.00774 -0.00962 -3.11684 D137 0.07169 -0.00010 0.00319 -0.00411 -0.00092 0.07077 D138 0.19487 -0.00011 -0.01527 -0.01778 -0.03312 0.16175 D139 -2.98143 0.00009 -0.00728 -0.00842 -0.01576 -2.99719 D140 -0.31340 0.00018 0.02383 0.02787 0.05170 -0.26170 D141 -2.39111 0.00025 0.02331 0.02874 0.05213 -2.33899 D142 1.76184 0.00019 0.02633 0.03069 0.05695 1.81879 D143 0.31243 -0.00017 -0.02319 -0.02710 -0.05030 0.26213 D144 2.38991 -0.00021 -0.02274 -0.02759 -0.05041 2.33950 D145 -1.76299 -0.00015 -0.02540 -0.03011 -0.05544 -1.81843 Item Value Threshold Converged? Maximum Force 0.005971 0.000450 NO RMS Force 0.000711 0.000300 NO Maximum Displacement 1.266246 0.001800 NO RMS Displacement 0.187790 0.001200 NO Predicted change in Energy=-1.239746D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.327221 -0.382725 0.014853 2 7 0 0.174494 0.073325 1.414919 3 6 0 0.843437 1.200850 1.827547 4 6 0 2.245234 1.406685 1.274939 5 7 0 2.554809 0.725086 0.028727 6 6 0 1.695061 -0.111624 -0.617657 7 8 0 1.949632 -0.632764 -1.699544 8 6 0 3.859390 1.008594 -0.557067 9 1 0 3.904442 2.044225 -0.916212 10 1 0 4.643079 0.864487 0.194104 11 1 0 4.016883 0.328754 -1.391730 12 1 0 2.937747 1.080879 2.065257 13 1 0 2.387837 2.486290 1.159144 14 8 0 0.413598 1.964217 2.681875 15 6 0 -1.142217 -0.113504 2.084331 16 6 0 -1.874251 -1.241075 1.418209 17 6 0 -1.382677 -2.089570 0.470264 18 6 0 -0.024461 -1.876048 -0.126340 19 1 0 0.747410 -2.482284 0.367312 20 1 0 0.009509 -2.125349 -1.188132 21 6 0 -2.412627 -3.063607 0.200894 22 6 0 -3.507576 -2.744863 1.040759 23 7 0 -3.175439 -1.600393 1.758646 24 1 0 -3.644039 -1.290143 2.594230 25 6 0 -4.678332 -3.504700 1.055389 26 6 0 -4.743065 -4.603271 0.201614 27 6 0 -3.670849 -4.929821 -0.649243 28 6 0 -2.506548 -4.167403 -0.658785 29 1 0 -1.682121 -4.427454 -1.315848 30 1 0 -3.755379 -5.790055 -1.306121 31 1 0 -5.638544 -5.216774 0.192542 32 1 0 -5.508479 -3.250776 1.708047 33 6 0 -0.987810 -0.405004 3.579728 34 6 0 -0.278598 -1.527505 4.011044 35 6 0 -0.179930 -1.863384 5.372773 36 6 0 -0.831088 -1.038065 6.267868 37 6 0 -1.547341 0.080203 5.843634 38 6 0 -1.642860 0.426231 4.511460 39 1 0 -2.162976 1.324247 4.197205 40 8 0 -2.112240 0.705520 6.931280 41 6 0 -1.540467 0.062113 8.074798 42 8 0 -0.923197 -1.152565 7.635689 43 1 0 -2.329276 -0.170498 8.792851 44 1 0 -0.782048 0.717798 8.524243 45 1 0 0.374579 -2.733293 5.705227 46 1 0 0.207682 -2.161582 3.277898 47 1 0 -1.709029 0.824635 1.999073 48 1 0 -0.390784 0.168729 -0.612273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.480369 0.000000 3 C 2.461716 1.374430 0.000000 4 C 2.910082 2.466861 1.520782 0.000000 5 N 2.487888 2.830587 2.528022 1.453773 0.000000 6 C 1.531193 2.545132 2.902908 2.487945 1.362741 7 O 2.373582 3.653704 4.126278 3.618601 2.279675 8 C 3.839151 4.282747 3.849587 2.473908 1.457897 9 H 4.421932 4.819869 4.196337 2.821449 2.110580 10 H 4.496032 4.699424 4.149525 2.685488 2.099442 11 H 4.012266 4.765131 4.603808 3.378135 2.076641 12 H 3.627828 3.012254 2.111168 1.100148 2.102542 13 H 3.713057 3.284313 2.117614 1.095122 2.099419 14 O 3.553676 2.288629 1.223671 2.375964 3.627592 15 C 2.552346 1.488874 2.395055 3.800121 4.312394 16 C 2.748209 2.434135 3.676463 4.899113 5.041133 17 C 2.458550 2.827590 4.198173 5.102257 4.860148 18 C 1.540658 2.493014 3.746761 4.229826 3.666412 19 H 2.170008 2.820790 3.963204 4.265131 3.697101 20 H 2.141227 3.411344 4.566548 4.851850 4.010521 21 C 3.837773 4.243512 5.606562 6.544673 6.249740 22 C 4.619291 4.651862 5.926128 7.098240 7.058135 23 N 4.097824 3.760523 4.899293 6.217731 6.421543 24 H 4.821566 4.222678 5.189440 6.610366 7.004903 25 C 5.990409 6.039987 7.295777 8.491505 8.441768 26 C 6.599673 6.893841 8.218302 9.279435 9.037712 27 C 6.091114 6.639194 8.006147 8.879967 8.437798 28 C 4.775754 5.428813 6.798705 7.575564 7.072938 29 H 4.708296 5.582215 6.923668 7.494896 6.805007 30 H 6.903029 7.564866 8.935420 9.719171 9.167735 31 H 7.680492 7.954292 9.266888 10.353537 10.122429 32 H 6.719227 6.590277 7.757454 9.055362 9.145720 33 C 3.799755 2.503227 3.000395 4.364269 5.141679 34 C 4.200843 3.083474 3.670224 4.739775 5.381562 35 C 5.581833 4.420527 4.796398 5.776418 6.537415 36 C 6.393070 5.079123 5.247211 6.353731 7.314361 37 C 6.140275 4.751661 4.806311 6.084090 7.145394 38 C 4.975450 3.607753 3.739665 5.153022 6.148547 39 H 5.158188 3.843135 3.830017 5.289494 6.323978 40 O 7.414324 6.004919 5.918570 7.174496 8.332284 41 C 8.285461 6.877151 6.782910 7.897942 9.052628 42 O 7.761014 6.434726 6.511073 7.553003 8.572512 43 H 9.173618 7.795011 7.775743 8.940507 10.073045 44 H 8.651667 7.202277 6.908059 7.886153 9.127346 45 H 6.156928 5.130680 5.543799 6.345566 6.995458 46 H 3.718344 2.909743 3.716672 4.571213 4.939531 47 H 3.088878 2.110299 2.585738 4.061939 4.698137 48 H 1.101327 2.106691 2.922549 3.470258 3.065442 6 7 8 9 10 6 C 0.000000 7 O 1.227547 0.000000 8 C 2.437803 2.765229 0.000000 9 H 3.101320 3.406048 1.097063 0.000000 10 H 3.209760 3.616949 1.095076 1.780497 0.000000 11 H 2.486760 2.300607 1.087956 1.783704 1.787177 12 H 3.188159 4.252842 2.780509 3.278977 2.540905 13 H 3.222750 4.253542 2.700821 2.608183 2.940692 14 O 4.103435 5.319826 4.824671 5.013844 5.028611 15 C 3.918022 4.913947 5.766469 6.255224 6.164340 16 C 4.261502 4.971167 6.468181 7.045283 6.957544 17 C 3.816846 4.234930 6.175216 6.853043 6.716580 18 C 2.512238 2.813852 4.857055 5.606132 5.422098 19 H 2.736465 3.022905 4.767089 5.666002 5.138786 20 H 2.687307 2.500685 5.004142 5.712249 5.685039 21 C 5.124191 5.343216 7.516351 8.200197 8.075454 22 C 6.062320 6.461528 8.421026 9.038977 8.954184 23 N 5.620055 6.257933 7.852271 8.400168 8.345817 24 H 6.341223 7.082216 8.456732 8.967763 8.892658 25 C 7.411625 7.730949 9.790942 10.408736 10.330552 26 C 7.892754 8.010713 10.299071 10.964402 10.862603 27 C 7.211728 7.152457 9.590505 10.300176 10.168906 28 C 5.839911 5.782248 8.205271 8.930363 8.784333 29 H 5.524420 5.266547 7.799661 8.558739 8.384077 30 H 7.901004 7.700622 10.235596 10.963614 10.819783 31 H 8.972220 9.064962 11.381031 12.042426 11.945439 32 H 8.194764 8.607501 10.537075 11.114263 11.058099 33 C 4.990182 6.045754 6.527379 7.081408 6.691859 34 C 5.227325 6.194867 6.665012 7.384642 6.671849 35 C 6.516863 7.487798 7.728348 8.455935 7.584280 36 C 7.392576 8.448451 8.530483 9.139845 8.395048 37 C 7.231753 8.344859 8.429924 8.903642 8.417458 38 C 6.143195 7.252864 7.503590 7.927805 7.638368 39 H 6.334751 7.450844 7.679299 7.967369 7.909399 40 O 8.494099 9.632285 9.582669 9.978763 9.541968 41 C 9.276724 10.401990 10.225624 10.696452 10.049149 42 O 8.721041 9.781099 9.729593 10.327661 9.509422 43 H 10.235059 11.340771 11.274343 11.748624 11.118606 44 H 9.507804 10.668266 10.202828 10.622843 9.942069 45 H 6.971060 7.856439 8.084673 8.895396 7.844526 46 H 4.646502 5.490592 6.171867 6.996100 6.191900 47 H 4.394507 5.402738 6.129844 6.441843 6.603695 48 H 2.104608 2.702239 4.332713 4.696683 5.145299 11 12 13 14 15 11 H 0.000000 12 H 3.698781 0.000000 13 H 3.716949 1.760290 0.000000 14 O 5.679143 2.744418 2.547330 0.000000 15 C 6.236578 4.251238 4.480646 2.663559 0.000000 16 C 6.713090 5.381957 5.667959 4.135819 1.500336 17 C 6.202464 5.591226 5.969072 4.954898 2.562785 18 C 4.774392 4.724531 5.147975 4.777615 3.040231 19 H 4.656782 4.514059 5.291950 5.023944 3.482810 20 H 4.703522 5.425774 5.695030 5.644892 4.010363 21 C 7.441986 7.019908 7.400274 6.278681 3.723490 22 C 8.484198 7.564925 7.882568 6.343840 3.688904 23 N 8.085541 6.682386 6.928956 5.141983 2.539862 24 H 8.786263 7.015801 7.259782 5.202207 2.811331 25 C 9.812773 8.947180 9.264636 7.647370 5.006300 26 C 10.178424 9.735379 10.100916 8.710613 6.055471 27 C 9.343721 9.336518 9.745596 8.677950 6.087965 28 C 7.956619 8.037737 8.457630 7.568622 5.081356 29 H 7.423336 7.944607 8.395832 7.824787 5.519319 30 H 9.892179 10.167294 10.597855 9.665052 7.109642 31 H 11.246780 10.803715 11.166660 9.715546 7.059687 32 H 10.637395 9.498924 9.775839 7.950817 5.389647 33 C 7.092302 4.462227 5.061008 2.895392 1.531348 34 C 7.147504 4.575438 5.599443 3.799730 2.541153 35 C 8.256948 5.415557 6.577823 4.716326 3.847327 36 C 9.167358 6.029592 6.991539 4.839657 4.295765 37 C 9.130874 5.949244 6.574141 4.170313 3.786028 38 C 8.178621 5.233969 5.632795 3.153062 2.536319 39 H 8.391535 5.533697 5.593752 3.056881 2.751965 40 O 10.343142 7.022922 7.532555 5.101138 5.010454 41 C 10.980455 7.563523 8.314715 6.043177 6.006258 42 O 10.396777 7.136167 8.133256 6.003467 5.652007 43 H 12.010357 8.635277 9.358588 7.030248 6.812973 44 H 11.023049 7.462386 8.210994 6.092322 6.503325 45 H 8.544548 5.862348 7.208615 5.586481 4.719623 46 H 6.520522 4.408777 5.553820 4.173711 2.727903 47 H 6.673044 4.654306 4.500099 2.504079 1.099387 48 H 4.478916 4.368100 4.028615 3.836955 2.813535 16 17 18 19 20 16 C 0.000000 17 C 1.363887 0.000000 18 C 2.492096 1.498759 0.000000 19 H 3.085140 2.168431 1.098635 0.000000 20 H 3.335192 2.165581 1.091196 1.758212 0.000000 21 C 2.256840 1.442950 2.687139 3.217369 2.945584 22 C 2.252021 2.295664 3.774792 4.315945 4.209708 23 N 1.392156 2.261242 3.682095 4.254678 4.370695 24 H 2.125460 3.203759 4.565756 5.066082 5.324683 25 C 3.621948 3.634048 5.070257 5.563942 5.376974 26 C 4.584164 4.205125 5.459902 5.888239 5.537008 27 C 4.594450 3.815240 4.784883 5.152168 4.658380 28 C 3.643776 2.618250 3.419731 3.805357 3.283403 29 H 4.202974 2.957291 3.266870 3.538267 2.859652 30 H 5.626174 4.741187 5.534536 5.832395 5.255319 31 H 5.610557 5.288567 6.540647 6.948984 6.585110 32 H 4.162994 4.461250 5.943846 6.443934 6.332664 33 C 2.481322 3.558433 4.102067 4.200678 5.165920 34 C 3.057931 3.751270 4.159809 3.903982 5.241360 35 C 4.347018 5.052954 5.501324 5.128121 6.568865 36 C 4.964735 5.917949 6.499135 6.276463 7.581605 37 C 4.630014 5.797252 6.464261 6.467018 7.532197 38 C 3.521598 4.767412 5.424841 5.598823 6.459585 39 H 3.793027 5.114010 5.788625 6.134175 6.754352 40 O 5.851480 7.077394 7.799571 7.837433 8.856664 41 C 6.791163 7.904655 8.562325 8.432893 9.643096 42 O 6.290421 7.241023 7.847308 7.575512 8.926146 43 H 7.465824 8.593273 9.368727 9.262832 10.436062 44 H 7.451564 8.550359 9.062811 8.894677 10.150876 45 H 5.065813 5.559420 5.907730 5.356803 6.929738 46 H 2.939425 3.227574 3.424070 2.977527 4.470572 47 H 2.152176 3.307016 3.827381 4.430853 4.670553 48 H 2.882894 2.693632 2.133409 3.046792 2.398884 21 22 23 24 25 21 C 0.000000 22 C 1.416293 0.000000 23 N 2.269244 1.391218 0.000000 24 H 3.223291 2.132628 1.006997 0.000000 25 C 2.461330 1.395792 2.525795 2.888262 0.000000 26 C 2.793118 2.384173 3.728146 4.231937 1.392832 27 C 2.405954 2.767094 4.138653 4.875253 2.439623 28 C 1.402226 2.431899 3.589001 4.489390 2.845033 29 H 2.166616 3.423010 4.435627 5.383359 3.930842 30 H 3.392285 3.852590 5.223255 5.956034 3.413417 31 H 3.878497 3.372068 4.647341 5.016432 2.144227 32 H 3.448310 2.169063 2.858216 2.847023 1.086087 33 C 4.529326 4.274403 3.087235 2.968203 5.440621 34 C 4.629355 4.553114 3.670191 3.659220 5.657107 35 C 5.759670 5.533225 4.701505 4.477606 6.447429 36 C 6.588798 6.115506 5.113245 4.633773 6.932209 37 C 6.517114 5.906871 4.707679 4.102757 6.751439 38 C 5.599330 5.057546 3.746197 3.259820 6.050681 39 H 5.940209 5.322476 3.940200 3.405600 6.286235 40 O 7.719757 6.967807 5.762271 5.013888 7.670520 41 C 8.516405 7.824726 6.732818 6.024138 8.475875 42 O 7.819633 7.259995 6.309737 5.730464 7.933091 43 H 9.066353 8.252919 7.227769 6.434680 8.746616 44 H 9.286331 8.684529 7.541593 6.883884 9.423072 45 H 6.178616 6.068650 5.427853 5.283017 6.909990 46 H 4.140969 4.375860 3.750809 4.007812 5.533231 47 H 4.341305 4.110287 2.844104 2.927586 5.333896 48 H 3.898344 4.575579 4.062678 4.795168 5.887125 26 27 28 29 30 26 C 0.000000 27 C 1.407210 0.000000 28 C 2.435627 1.391751 0.000000 29 H 3.420962 2.156798 1.085835 0.000000 30 H 2.158065 1.085650 2.147469 2.480963 0.000000 31 H 1.085518 2.159343 3.411061 4.307151 2.474055 32 H 2.164358 3.428249 3.931119 5.016925 4.313526 33 C 6.568032 6.749583 5.867470 6.374075 7.780086 34 C 6.625977 6.693385 5.808625 6.225380 7.650463 35 C 7.420921 7.606197 6.863042 7.319063 8.532890 36 C 8.050696 8.429498 7.783216 8.350148 9.407348 37 C 7.998749 8.471545 7.825835 8.461402 9.510750 38 C 7.313135 7.709273 6.969855 7.584018 8.772070 39 H 7.599808 8.054508 7.338727 7.981669 9.134311 40 O 8.966209 9.573435 9.028286 9.723556 10.618247 41 C 9.695849 10.274572 9.751800 10.409636 11.276318 42 O 9.042359 9.510907 8.966301 9.561950 10.463438 43 H 9.964197 10.658523 10.263533 10.987552 11.644846 44 H 10.642818 11.153188 10.543581 11.140518 12.158491 45 H 7.744473 7.846624 7.131494 7.509706 8.692488 46 H 6.319436 6.174835 5.185348 5.459673 7.062924 47 H 6.472898 6.631447 5.711454 6.210787 7.672418 48 H 6.509742 6.062624 4.825004 4.825709 6.878156 31 32 33 34 35 31 H 0.000000 32 H 2.485724 0.000000 33 C 7.500366 5.660217 0.000000 34 C 7.544580 5.968678 1.396074 0.000000 35 C 8.238719 6.614265 2.448377 1.406007 0.000000 36 C 8.802433 6.896814 2.766121 2.374459 1.380708 37 C 8.759609 6.624886 2.381968 2.748240 2.422613 38 C 8.152427 6.026816 1.410024 2.434895 2.850326 39 H 8.420324 6.190244 2.180047 3.423160 3.933881 40 O 9.639449 7.380303 3.705469 4.108092 3.572399 41 C 10.333966 8.200968 4.552942 4.542389 3.586020 42 O 9.703234 7.782303 4.124783 3.700559 2.485659 43 H 10.506259 8.354034 5.388059 5.377028 4.379782 44 H 11.323512 9.195066 5.074568 5.065946 4.117864 45 H 8.527310 7.131311 3.434352 2.179637 1.083857 46 H 7.282306 6.027045 2.146129 1.084447 2.151201 47 H 7.429890 5.579381 2.128530 3.409798 4.576619 48 H 7.562430 6.577819 4.272995 4.925937 6.324137 36 37 38 39 40 36 C 0.000000 37 C 1.394100 0.000000 38 C 2.426541 1.379691 0.000000 39 H 3.412050 2.153458 1.084301 0.000000 40 O 2.263084 1.375901 2.480695 2.803669 0.000000 41 C 2.231279 2.231248 3.583357 4.125073 1.431269 42 O 1.375692 2.262903 3.573698 4.415294 2.315706 43 H 3.061500 3.061398 4.376935 4.835482 2.068807 44 H 2.859490 2.859696 4.114417 4.582357 2.075353 45 H 2.154994 3.410086 3.934174 5.017663 4.417341 46 H 3.358758 3.832585 3.412178 4.314644 5.191292 47 H 4.739519 3.919308 2.544640 2.299448 4.950093 48 H 6.999040 6.559283 5.280780 5.254233 7.756077 41 42 43 44 45 41 C 0.000000 42 O 1.431531 0.000000 43 H 1.091755 2.068946 0.000000 44 H 1.098691 2.075501 1.804199 0.000000 45 H 4.134799 2.812403 4.838613 4.603766 0.000000 46 H 5.568761 4.613821 6.388684 6.065849 2.499326 47 H 6.125707 6.024806 6.894231 6.591551 5.543992 48 H 8.763467 8.370075 9.608808 9.161358 6.994162 46 47 48 46 H 0.000000 47 H 3.771826 0.000000 48 H 4.574051 2.997851 0.000000 Stoichiometry C22H19N3O4 Framework group C1[X(C22H19N3O4)] Deg. of freedom 138 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.158450 1.263307 -0.302338 2 7 0 0.687973 1.403705 -0.399694 3 6 0 0.154591 2.618904 -0.757257 4 6 0 0.844491 3.858167 -0.208583 5 7 0 2.232968 3.700392 0.192282 6 6 0 2.907979 2.517109 0.156724 7 8 0 4.097214 2.412397 0.442430 8 6 0 2.925888 4.911312 0.615366 9 1 0 3.072330 5.589243 -0.234641 10 1 0 2.335735 5.429574 1.378463 11 1 0 3.893758 4.628918 1.024181 12 1 0 0.240175 4.192201 0.647891 13 1 0 0.759736 4.636581 -0.974207 14 8 0 -0.887099 2.737788 -1.388224 15 6 0 -0.107141 0.241533 -0.883322 16 6 0 0.663252 -1.019814 -0.625437 17 6 0 1.821426 -1.141102 0.084571 18 6 0 2.546366 0.069171 0.590515 19 1 0 2.297116 0.297385 1.635882 20 1 0 3.630744 -0.042391 0.541672 21 6 0 2.134733 -2.548387 0.143677 22 6 0 1.103677 -3.227084 -0.550715 23 7 0 0.223945 -2.271227 -1.048607 24 1 0 -0.713932 -2.461470 -1.362033 25 6 0 1.078941 -4.617553 -0.669956 26 6 0 2.118493 -5.332495 -0.079897 27 6 0 3.158605 -4.676362 0.604131 28 6 0 3.176991 -3.289463 0.718777 29 1 0 3.981288 -2.790440 1.250868 30 1 0 3.956592 -5.263032 1.048735 31 1 0 2.125715 -6.415632 -0.151410 32 1 0 0.279349 -5.124792 -1.201882 33 6 0 -1.477039 0.162586 -0.203488 34 6 0 -1.570852 0.024598 1.182579 35 6 0 -2.809994 -0.123688 1.830185 36 6 0 -3.934514 -0.141678 1.029257 37 6 0 -3.847698 -0.011945 -0.356075 38 6 0 -2.638814 0.144650 -1.002314 39 1 0 -2.587041 0.291852 -2.075329 40 8 0 -5.106712 -0.087771 -0.905839 41 6 0 -6.006524 -0.049359 0.206543 42 8 0 -5.250639 -0.304164 1.395237 43 1 0 -6.766008 -0.824362 0.086195 44 1 0 -6.468329 0.945463 0.271241 45 1 0 -2.880266 -0.226748 2.906841 46 1 0 -0.664775 0.028037 1.778429 47 1 0 -0.291984 0.373374 -1.959009 48 1 0 2.555638 1.045728 -1.306242 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1757218 0.1451815 0.0867982 Standard basis: 6-31G(d) (6D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 888 primitive gaussians, 473 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2717.9091511520 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 473 RedAO= T EigKep= 3.44D-04 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-13362/179473/Gau-10091.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998659 0.002011 0.001533 -0.051711 Ang= 5.94 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1314.93825161 A.U. after 14 cycles NFock= 14 Conv=0.49D-08 -V/T= 2.0093 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 -0.001018654 -0.002480204 -0.000759965 2 7 -0.001295627 0.003428663 -0.000004494 3 6 0.000290081 -0.001273066 0.000569468 4 6 -0.001137874 0.000274669 -0.001947427 5 7 0.000215618 -0.001028128 0.001142259 6 6 0.000893268 0.000387268 -0.000142214 7 8 0.000820446 0.000211664 0.000862885 8 6 -0.001363310 0.000308900 0.000849294 9 1 0.000365884 0.000455151 -0.000125238 10 1 0.000773668 -0.000184949 0.000599887 11 1 -0.000197979 -0.000337483 -0.000853422 12 1 0.000826929 0.000023567 0.000175829 13 1 0.000167377 0.001035858 -0.000365048 14 8 0.002283887 -0.000144574 -0.000376425 15 6 -0.001099322 -0.001091958 0.000363712 16 6 -0.004546821 0.001037154 0.004107047 17 6 0.000900066 -0.000846762 -0.002811651 18 6 -0.001578676 0.001219018 0.001644684 19 1 0.000242973 -0.000480290 0.000087425 20 1 0.000026134 -0.000232620 -0.001112041 21 6 0.005410619 0.000138119 -0.002064293 22 6 -0.002986438 0.003931173 0.004882022 23 7 0.006242670 -0.003025037 -0.005509170 24 1 -0.001353784 0.000987799 0.001546304 25 6 -0.000414093 -0.001270033 -0.000832070 26 6 -0.000271376 0.001127079 0.001096484 27 6 0.001658990 0.000912728 -0.000296515 28 6 -0.002123822 -0.001781063 -0.000330648 29 1 0.000591477 -0.000092890 -0.000464907 30 1 -0.000054330 -0.000476653 -0.000378247 31 1 -0.000609143 -0.000395421 -0.000030796 32 1 -0.000449664 0.000115145 0.000268536 33 6 -0.001211119 0.000306123 0.000433571 34 6 0.000269252 -0.000684147 0.001576367 35 6 0.000086886 0.000456945 -0.000592622 36 6 -0.000905285 0.001157315 -0.000006347 37 6 0.000671720 -0.001004876 0.000094953 38 6 0.000633666 -0.000250464 0.000253687 39 1 -0.000448482 0.000069308 -0.000015497 40 8 0.000117588 0.000268586 -0.000020249 41 6 -0.000206311 -0.000035907 -0.000253038 42 8 0.000445422 -0.000251583 -0.000196225 43 1 -0.000741872 -0.000321454 0.000478940 44 1 0.000606352 0.000415629 0.000086487 45 1 0.000178837 -0.000459703 0.000262556 46 1 0.000290057 -0.000367292 -0.000712089 47 1 -0.000434471 -0.000273258 -0.001279965 48 1 -0.000561412 0.000521955 0.000098205 ------------------------------------------------------------------- Cartesian Forces: Max 0.006242670 RMS 0.001450995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004325505 RMS 0.000699853 Search for a local minimum. Step number 19 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 DE= -1.43D-03 DEPred=-1.24D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.05D+00 DXNew= 1.7316D+00 3.1400D+00 Trust test= 1.15D+00 RLast= 1.05D+00 DXMaxT set to 1.73D+00 ITU= 1 1 0 -1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00154 0.00170 0.00487 0.00646 0.00720 Eigenvalues --- 0.01028 0.01292 0.01335 0.01472 0.01744 Eigenvalues --- 0.01838 0.01911 0.02239 0.02557 0.02654 Eigenvalues --- 0.02744 0.02801 0.02808 0.02810 0.02816 Eigenvalues --- 0.02817 0.02820 0.02839 0.02861 0.02863 Eigenvalues --- 0.02865 0.02867 0.02867 0.02886 0.03052 Eigenvalues --- 0.03109 0.03141 0.03546 0.03750 0.04011 Eigenvalues --- 0.04647 0.05401 0.05854 0.06225 0.06313 Eigenvalues --- 0.06565 0.06698 0.06901 0.07558 0.07589 Eigenvalues --- 0.07762 0.08561 0.09443 0.09988 0.10870 Eigenvalues --- 0.11767 0.11947 0.12014 0.14725 0.15664 Eigenvalues --- 0.15968 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16005 0.16021 0.16083 0.16423 0.18136 Eigenvalues --- 0.18659 0.19635 0.19770 0.21981 0.22039 Eigenvalues --- 0.22403 0.22580 0.22716 0.23480 0.23643 Eigenvalues --- 0.23770 0.24185 0.24504 0.24599 0.24859 Eigenvalues --- 0.24954 0.25291 0.25457 0.26633 0.27471 Eigenvalues --- 0.28493 0.28925 0.30194 0.30205 0.31011 Eigenvalues --- 0.31659 0.31759 0.31807 0.32069 0.32086 Eigenvalues --- 0.32104 0.32145 0.32152 0.32246 0.32332 Eigenvalues --- 0.32899 0.33043 0.33252 0.33304 0.33322 Eigenvalues --- 0.33338 0.33377 0.33392 0.33620 0.34912 Eigenvalues --- 0.35417 0.37593 0.37793 0.38784 0.39475 Eigenvalues --- 0.43624 0.45284 0.46645 0.48203 0.49376 Eigenvalues --- 0.49554 0.49760 0.50895 0.50991 0.52764 Eigenvalues --- 0.52802 0.53547 0.55689 0.55980 0.56572 Eigenvalues --- 0.56788 0.56966 0.57579 0.58119 0.61102 Eigenvalues --- 0.73918 0.99959 1.00737 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 RFO step: Lambda=-2.71458315D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.43280 -2.13602 1.70322 Iteration 1 RMS(Cart)= 0.07653343 RMS(Int)= 0.00409001 Iteration 2 RMS(Cart)= 0.00464255 RMS(Int)= 0.00090237 Iteration 3 RMS(Cart)= 0.00004155 RMS(Int)= 0.00090184 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00090184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79749 0.00140 -0.00130 0.00317 0.00440 2.80189 R2 2.89353 0.00133 -0.00432 0.00912 0.00671 2.90024 R3 2.91142 -0.00070 -0.00130 0.00432 0.00251 2.91394 R4 2.08121 0.00057 0.00020 -0.00015 0.00005 2.08126 R5 2.59730 0.00127 0.00117 0.00163 0.00314 2.60044 R6 2.81356 0.00190 0.00730 0.00018 0.00808 2.82164 R7 2.87386 -0.00004 0.00109 -0.00075 -0.00157 2.87229 R8 2.31240 -0.00116 0.00024 -0.00041 -0.00017 2.31223 R9 2.74723 -0.00204 -0.00104 -0.00623 -0.00934 2.73790 R10 2.07898 0.00064 0.00071 -0.00101 -0.00030 2.07868 R11 2.06948 0.00108 0.00085 0.00167 0.00252 2.07200 R12 2.57521 -0.00099 -0.00334 0.00336 -0.00024 2.57497 R13 2.75503 -0.00052 -0.00069 -0.00283 -0.00351 2.75151 R14 2.31973 -0.00068 -0.00010 0.00022 0.00012 2.31985 R15 2.07315 0.00048 -0.00057 -0.00058 -0.00115 2.07200 R16 2.06939 0.00099 0.00144 0.00246 0.00391 2.07330 R17 2.05594 0.00084 0.00038 -0.00106 -0.00068 2.05525 R18 2.83522 -0.00027 -0.00049 0.00264 0.00230 2.83753 R19 2.89383 0.00148 0.00128 -0.00004 0.00125 2.89507 R20 2.07754 0.00009 0.00127 -0.00209 -0.00082 2.07672 R21 2.57737 0.00239 0.00234 0.00454 0.00686 2.58424 R22 2.63079 -0.00433 -0.00473 -0.00896 -0.01354 2.61726 R23 2.83224 -0.00205 -0.00471 -0.00072 -0.00599 2.82626 R24 2.72678 -0.00101 -0.00182 -0.00258 -0.00437 2.72241 R25 2.07612 0.00047 0.00044 -0.00037 0.00007 2.07619 R26 2.06206 0.00114 0.00090 -0.00045 0.00046 2.06252 R27 2.67641 0.00383 0.00304 0.00491 0.00772 2.68412 R28 2.64982 0.00138 0.00110 0.00214 0.00325 2.65308 R29 2.62902 -0.00279 -0.00411 -0.00840 -0.01269 2.61633 R30 2.63766 0.00090 0.00125 0.00236 0.00362 2.64128 R31 1.90295 0.00222 0.00086 0.00042 0.00128 1.90422 R32 2.63207 -0.00053 -0.00030 0.00002 -0.00030 2.63177 R33 2.05241 0.00053 0.00019 0.00030 0.00049 2.05290 R34 2.65924 0.00141 0.00085 0.00177 0.00261 2.66185 R35 2.05133 0.00073 0.00035 0.00017 0.00052 2.05185 R36 2.63003 -0.00079 -0.00045 0.00067 0.00022 2.63024 R37 2.05158 0.00061 0.00023 0.00003 0.00027 2.05185 R38 2.05193 0.00075 0.00038 0.00024 0.00062 2.05255 R39 2.63820 0.00121 0.00156 0.00306 0.00464 2.64284 R40 2.66456 -0.00002 0.00006 -0.00009 0.00000 2.66456 R41 2.65697 -0.00030 -0.00005 -0.00048 -0.00053 2.65644 R42 2.04931 0.00083 0.00061 0.00021 0.00081 2.05012 R43 2.60916 0.00023 0.00031 0.00203 0.00232 2.61148 R44 2.04819 0.00054 0.00018 -0.00003 0.00015 2.04835 R45 2.63447 -0.00091 -0.00042 -0.00039 -0.00086 2.63360 R46 2.59968 -0.00005 -0.00011 -0.00106 -0.00120 2.59849 R47 2.60724 0.00013 -0.00039 0.00153 0.00114 2.60838 R48 2.60008 0.00023 0.00017 -0.00022 -0.00006 2.60002 R49 2.04903 0.00028 -0.00020 -0.00006 -0.00025 2.04878 R50 2.70471 0.00009 0.00016 0.00039 0.00058 2.70529 R51 2.70520 0.00020 0.00025 0.00105 0.00133 2.70653 R52 2.06312 0.00092 0.00045 0.00092 0.00136 2.06448 R53 2.07622 0.00070 0.00038 -0.00059 -0.00022 2.07601 A1 2.01340 -0.00052 0.00359 -0.00776 -0.00008 2.01332 A2 1.94091 0.00081 0.00366 0.00186 0.00568 1.94659 A3 1.89339 -0.00019 0.00040 -0.00211 -0.00294 1.89045 A4 1.91524 -0.00065 -0.01142 -0.00089 -0.01589 1.89935 A5 1.83229 0.00057 0.00182 0.00545 0.00723 1.83951 A6 1.85910 -0.00001 0.00198 0.00461 0.00699 1.86610 A7 2.07881 -0.00106 0.00239 0.01426 0.02158 2.10039 A8 2.06895 -0.00090 -0.01140 0.01378 0.00556 2.07450 A9 1.98056 0.00244 0.02386 0.00573 0.02589 2.00645 A10 2.03820 0.00068 0.00544 0.00998 0.01740 2.05560 A11 2.15364 0.00179 0.00887 -0.00086 0.00691 2.16055 A12 2.08638 -0.00248 -0.01404 -0.00692 -0.02193 2.06445 A13 2.03121 0.00024 0.00642 0.00770 0.01343 2.04464 A14 1.85366 0.00014 0.00039 -0.00428 -0.00371 1.84994 A15 1.86699 0.00023 -0.00639 0.00399 -0.00202 1.86497 A16 1.92082 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0.18921 1.08854 D50 2.99565 0.00035 0.04678 0.14044 0.18749 -3.10005 D51 1.91747 0.00002 0.08049 0.13074 0.21097 2.12844 D52 -2.27334 0.00013 0.08148 0.13188 0.21307 -2.06027 D53 -0.17702 0.00016 0.08023 0.13143 0.21136 0.03433 D54 0.13695 -0.00031 -0.02376 0.00717 -0.01563 0.12132 D55 -3.06303 0.00001 -0.00976 0.01992 0.01062 -3.05241 D56 -2.01026 -0.00003 -0.04147 0.00129 -0.03952 -2.04977 D57 1.07295 0.00028 -0.02747 0.01404 -0.01326 1.05969 D58 2.21586 -0.00061 -0.03597 -0.00466 -0.03944 2.17642 D59 -0.98411 -0.00030 -0.02197 0.00809 -0.01318 -0.99730 D60 -1.04927 0.00030 -0.03231 -0.03530 -0.06881 -1.11808 D61 2.16274 0.00008 -0.03224 -0.05800 -0.09148 2.07126 D62 1.06773 0.00021 -0.02388 -0.02020 -0.04332 1.02440 D63 -2.00345 -0.00001 -0.02381 -0.04290 -0.06599 -2.06944 D64 -3.11610 -0.00005 -0.03507 -0.01584 -0.05041 3.11667 D65 0.09590 -0.00027 -0.03500 -0.03854 -0.07308 0.02283 D66 -0.11209 0.00022 0.01196 0.01487 0.02643 -0.08566 D67 3.07092 0.00020 0.01297 0.00944 0.02174 3.09266 D68 3.08182 -0.00006 -0.00091 0.00317 0.00271 3.08453 D69 -0.01836 -0.00008 0.00010 -0.00226 -0.00198 -0.02033 D70 -3.05292 -0.00019 -0.01171 -0.01078 -0.02273 -3.07565 D71 -0.25348 0.00013 -0.01271 0.03012 0.01736 -0.23612 D72 0.03891 0.00009 -0.00015 -0.00005 -0.00039 0.03851 D73 2.83834 0.00040 -0.00115 0.04085 0.03969 2.87804 D74 -0.42454 -0.00004 0.00444 -0.01057 -0.00687 -0.43141 D75 1.68327 0.00016 0.00430 -0.00771 -0.00360 1.67967 D76 -2.49584 -0.00005 0.00521 -0.01621 -0.01144 -2.50728 D77 2.66378 -0.00002 0.00319 -0.00360 -0.00077 2.66302 D78 -1.51160 0.00019 0.00305 -0.00074 0.00251 -1.50909 D79 0.59248 -0.00003 0.00396 -0.00924 -0.00534 0.58714 D80 -0.00860 0.00011 0.00007 0.00385 0.00381 -0.00479 D81 3.13932 -0.00007 0.00023 0.00140 0.00165 3.14097 D82 -3.10243 0.00009 0.00119 -0.00244 -0.00172 -3.10416 D83 0.04549 -0.00009 0.00135 -0.00489 -0.00388 0.04160 D84 0.03206 -0.00010 -0.00021 -0.00401 -0.00422 0.02784 D85 -3.12231 -0.00020 0.00023 -0.00352 -0.00328 -3.12559 D86 -3.11476 0.00006 -0.00039 -0.00197 -0.00242 -3.11718 D87 0.01405 -0.00004 0.00005 -0.00148 -0.00148 0.01257 D88 3.12076 0.00023 0.00032 0.00440 0.00464 3.12541 D89 -0.01320 0.00013 -0.00115 0.00221 0.00097 -0.01223 D90 -0.01388 0.00003 0.00050 0.00171 0.00227 -0.01161 D91 3.13534 -0.00007 -0.00097 -0.00049 -0.00140 3.13394 D92 -0.04336 -0.00001 0.00016 0.00251 0.00279 -0.04057 D93 -2.83918 -0.00037 0.00135 -0.03966 -0.03838 -2.87755 D94 3.11235 0.00011 -0.00030 0.00200 0.00180 3.11416 D95 0.31654 -0.00025 0.00089 -0.04017 -0.03937 0.27717 D96 -0.00384 0.00003 -0.00064 0.00054 -0.00009 -0.00393 D97 3.13689 0.00007 -0.00008 0.00144 0.00137 3.13826 D98 3.12187 -0.00010 -0.00013 0.00110 0.00102 3.12289 D99 -0.02059 -0.00006 0.00043 0.00201 0.00248 -0.01810 D100 -0.00624 -0.00001 0.00067 0.00012 0.00082 -0.00543 D101 3.13713 0.00003 0.00067 0.00075 0.00141 3.13855 D102 3.13621 -0.00006 0.00011 -0.00078 -0.00064 3.13557 D103 -0.00360 -0.00001 0.00010 -0.00016 -0.00005 -0.00365 D104 0.00616 0.00001 -0.00012 0.00016 0.00003 0.00618 D105 -3.13642 0.00005 0.00022 0.00046 0.00066 -3.13576 D106 -3.13722 -0.00004 -0.00012 -0.00046 -0.00057 -3.13780 D107 0.00338 0.00000 0.00023 -0.00016 0.00006 0.00344 D108 0.00420 0.00000 -0.00047 -0.00108 -0.00158 0.00262 D109 3.13816 0.00009 0.00100 0.00111 0.00209 3.14025 D110 -3.13641 -0.00004 -0.00081 -0.00138 -0.00221 -3.13862 D111 -0.00244 0.00006 0.00066 0.00081 0.00146 -0.00099 D112 -3.08023 -0.00034 -0.00644 -0.01526 -0.02169 -3.10192 D113 0.05758 -0.00023 0.00052 -0.01352 -0.01298 0.04460 D114 -0.00997 -0.00007 -0.00638 0.00770 0.00130 -0.00866 D115 3.12784 0.00004 0.00058 0.00944 0.01002 3.13786 D116 3.07211 0.00030 0.00685 0.01495 0.02180 3.09390 D117 -0.11547 0.00034 0.00853 0.01628 0.02479 -0.09068 D118 0.00092 0.00007 0.00685 -0.00785 -0.00098 -0.00006 D119 3.09653 0.00010 0.00853 -0.00653 0.00201 3.09854 D120 0.01216 0.00003 0.00205 -0.00276 -0.00071 0.01145 D121 -3.13735 0.00001 0.00242 -0.00024 0.00217 -3.13518 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-0.01227 -3.00946 D140 -0.26170 0.00013 -0.00332 0.03263 0.02929 -0.23241 D141 -2.33899 0.00015 -0.00258 0.03228 0.02968 -2.30931 D142 1.81879 -0.00013 -0.00375 0.03355 0.02982 1.84861 D143 0.26213 -0.00014 0.00324 -0.03228 -0.02902 0.23311 D144 2.33950 -0.00013 0.00271 -0.03178 -0.02904 2.31046 D145 -1.81843 0.00011 0.00339 -0.03285 -0.02947 -1.84790 Item Value Threshold Converged? Maximum Force 0.004326 0.000450 NO RMS Force 0.000700 0.000300 NO Maximum Displacement 0.439687 0.001800 NO RMS Displacement 0.076768 0.001200 NO Predicted change in Energy=-4.300132D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.297531 -0.366114 0.011652 2 7 0 0.130397 0.078328 1.416261 3 6 0 0.853225 1.145396 1.898455 4 6 0 2.224948 1.401890 1.296090 5 7 0 2.536318 0.729947 0.050837 6 6 0 1.682610 -0.110764 -0.598088 7 8 0 1.955339 -0.642439 -1.670453 8 6 0 3.849706 1.003064 -0.515258 9 1 0 3.970576 2.079764 -0.683540 10 1 0 4.642394 0.664782 0.163664 11 1 0 3.928119 0.470766 -1.460441 12 1 0 2.953673 1.112872 2.067716 13 1 0 2.321215 2.487418 1.175351 14 8 0 0.490189 1.846474 2.833253 15 6 0 -1.179468 -0.153455 2.094513 16 6 0 -1.897338 -1.288403 1.422783 17 6 0 -1.400627 -2.103389 0.443402 18 6 0 -0.052014 -1.858681 -0.155054 19 1 0 0.729132 -2.469606 0.317876 20 1 0 -0.021863 -2.086826 -1.221955 21 6 0 -2.416949 -3.082887 0.155127 22 6 0 -3.511957 -2.798553 1.013951 23 7 0 -3.183929 -1.677291 1.756931 24 1 0 -3.667700 -1.376236 2.588035 25 6 0 -4.675799 -3.572542 1.014610 26 6 0 -4.734652 -4.646848 0.130334 27 6 0 -3.664313 -4.939191 -0.737443 28 6 0 -2.507105 -4.165792 -0.733837 29 1 0 -1.685564 -4.398394 -1.405191 30 1 0 -3.745372 -5.781154 -1.418232 31 1 0 -5.625106 -5.267846 0.110357 32 1 0 -5.505530 -3.346813 1.678496 33 6 0 -1.018695 -0.424773 3.593708 34 6 0 -0.338102 -1.561544 4.041403 35 6 0 -0.215249 -1.861473 5.409255 36 6 0 -0.812121 -0.985621 6.296031 37 6 0 -1.497508 0.145691 5.857149 38 6 0 -1.616551 0.456747 4.517641 39 1 0 -2.114114 1.363311 4.192075 40 8 0 -2.003664 0.827930 6.939452 41 6 0 -1.443075 0.186204 8.089819 42 8 0 -0.864878 -1.054500 7.668351 43 1 0 -2.234086 -0.011157 8.817041 44 1 0 -0.662594 0.826356 8.523322 45 1 0 0.317726 -2.739996 5.754302 46 1 0 0.112667 -2.230319 3.315796 47 1 0 -1.764487 0.772096 2.000684 48 1 0 -0.407557 0.200341 -0.616807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.482696 0.000000 3 C 2.480622 1.376091 0.000000 4 C 2.913856 2.480605 1.519952 0.000000 5 N 2.493001 2.842085 2.533592 1.448832 0.000000 6 C 1.534742 2.550044 2.915226 2.483981 1.362613 7 O 2.377849 3.657557 4.141028 3.612803 2.276800 8 C 3.843206 4.291756 3.850346 2.465742 1.456038 9 H 4.467312 4.812681 4.154229 2.725008 2.102003 10 H 4.468075 4.719221 4.195032 2.769434 2.110103 11 H 4.006070 4.780388 4.603507 3.371386 2.070808 12 H 3.670135 3.076616 2.107508 1.099991 2.094903 13 H 3.686752 3.265186 2.116340 1.096457 2.097500 14 O 3.590834 2.294266 1.223582 2.360066 3.629754 15 C 2.562237 1.493149 2.420185 3.827090 4.331752 16 C 2.767554 2.445343 3.703410 4.924121 5.060956 17 C 2.467442 2.837318 4.213269 5.114572 4.866357 18 C 1.541989 2.500861 3.749778 4.233402 3.666448 19 H 2.169039 2.838467 3.947387 4.264134 3.684341 20 H 2.141179 3.416322 4.577116 4.853848 4.012293 21 C 3.843155 4.251201 5.622421 6.554558 6.251675 22 C 4.629640 4.658867 5.949109 7.115856 7.068206 23 N 4.109226 3.766033 4.928103 6.240967 6.436363 24 H 4.835406 4.232534 5.222348 6.641566 7.025896 25 C 6.001759 6.048941 7.321901 8.511434 8.453100 26 C 6.607695 6.902868 8.240189 9.294204 9.043409 27 C 6.096752 6.649343 8.023610 8.889767 8.438503 28 C 4.781139 5.439843 6.813920 7.583667 7.072488 29 H 4.711623 5.594581 6.934922 7.498821 6.800308 30 H 6.907408 7.575583 8.951235 9.726684 9.165818 31 H 7.688585 7.963213 9.289550 10.368929 10.128470 32 H 6.733384 6.600305 7.788588 9.080567 9.161908 33 C 3.816676 2.512926 2.973785 4.374581 5.150090 34 C 4.251114 3.130502 3.652262 4.784131 5.425665 35 C 5.624336 4.452673 4.744325 5.789838 6.557379 36 C 6.411594 5.082567 5.162683 6.318497 7.290930 37 C 6.136281 4.730338 4.711329 6.019799 7.094108 38 C 4.964347 3.579607 3.665265 5.101843 6.105186 39 H 5.126683 3.793963 3.756765 5.216865 6.259195 40 O 7.397003 5.968397 5.802952 7.075177 8.250700 41 C 8.282001 6.857392 6.672783 7.815820 8.986459 42 O 7.774967 6.431368 6.409612 7.495771 8.531055 43 H 9.168967 7.769835 7.663938 8.856884 10.007614 44 H 8.648257 7.190181 6.803555 7.803975 9.056784 45 H 6.213996 5.176547 5.500054 6.377175 7.035067 46 H 3.798263 2.989715 3.735337 4.661962 5.029634 47 H 3.082805 2.100821 2.646171 4.099839 4.722351 48 H 1.101354 2.106572 2.968037 3.468858 3.064740 6 7 8 9 10 6 C 0.000000 7 O 1.227611 0.000000 8 C 2.437987 2.762388 0.000000 9 H 3.168676 3.527828 1.096454 0.000000 10 H 3.153103 3.506148 1.097143 1.780806 0.000000 11 H 2.474699 2.274904 1.087594 1.787248 1.784810 12 H 3.196779 4.248729 2.736181 3.088427 2.584178 13 H 3.209899 4.245995 2.719880 2.518343 3.119837 14 O 4.126348 5.350208 4.817698 4.953317 5.075816 15 C 3.929811 4.923525 5.782822 6.263210 6.188034 16 C 4.276305 4.982821 6.483467 7.086154 6.940346 17 C 3.815967 4.226733 6.175361 6.900623 6.652753 18 C 2.502082 2.793769 4.852087 5.654368 5.339186 19 H 2.704116 2.965734 4.742524 5.675083 5.016152 20 H 2.683143 2.489324 5.003588 5.795683 5.589864 21 C 5.119300 5.329675 7.511018 8.255714 7.992460 22 C 6.066829 6.461129 8.425252 9.092182 8.900063 23 N 5.628794 6.263382 7.862516 8.441463 8.323168 24 H 6.354417 7.091668 8.473659 8.999467 8.893874 25 C 7.417147 7.730916 9.795964 10.468624 10.271696 26 C 7.892269 8.002131 10.297063 11.031351 10.776990 27 C 7.205742 7.135340 9.582289 10.371123 10.060710 28 C 5.832272 5.762350 8.195969 8.998326 8.674980 29 H 5.511786 5.237723 7.785047 8.630136 8.254702 30 H 7.892335 7.679070 10.223805 11.039460 10.696125 31 H 8.972185 9.056977 11.379270 12.111762 11.858350 32 H 8.205133 8.613575 10.547722 11.172446 11.016714 33 C 4.996679 6.050095 6.528679 7.032808 6.708223 34 C 5.264305 6.223337 6.699113 7.358595 6.693185 35 C 6.538732 7.504649 7.734939 8.377149 7.582538 36 C 7.383626 8.440467 8.490063 8.999178 8.371469 37 C 7.200625 8.319141 8.362737 8.741923 8.389495 38 C 6.113690 7.229047 7.450403 7.804003 7.627240 39 H 6.287581 7.413011 7.606308 7.829967 7.897243 40 O 8.443001 9.589899 9.479732 9.765687 9.492524 41 C 9.237847 10.368162 10.135489 10.481652 10.004294 42 O 8.701398 9.764051 9.666040 10.146887 9.466060 43 H 10.197798 11.310940 11.186286 11.538234 11.073564 44 H 9.464581 10.626570 10.103861 10.382852 9.902166 45 H 7.009181 7.887237 8.111274 8.832849 7.845412 46 H 4.719716 5.547927 6.252776 7.032424 6.231852 47 H 4.406306 5.414357 6.156498 6.465756 6.665904 48 H 2.113277 2.720980 4.333471 4.764949 5.130969 11 12 13 14 15 11 H 0.000000 12 H 3.716145 0.000000 13 H 3.687333 1.756615 0.000000 14 O 5.669897 2.681972 2.551883 0.000000 15 C 6.254182 4.322864 4.480385 2.707989 0.000000 16 C 6.733766 5.451089 5.666943 4.185351 1.501555 17 C 6.216624 5.651783 5.955113 4.988786 2.564629 18 C 4.792892 4.775456 5.127453 4.790838 3.039655 19 H 4.694860 4.565596 5.276559 5.001275 3.487656 20 H 4.711741 5.469352 5.671049 5.672543 4.009605 21 C 7.449725 7.078557 7.383723 6.318418 3.724802 22 C 8.495045 7.629813 7.873592 6.395569 3.688451 23 N 8.096100 6.749204 6.927456 5.203318 2.540453 24 H 8.803297 7.092882 7.265714 5.266311 2.816036 25 C 9.823523 9.015042 9.257816 7.704584 5.008061 26 C 10.186468 9.799906 10.088363 8.761732 6.057055 27 C 9.350689 9.396495 9.728302 8.720952 6.090789 28 C 7.964780 8.095251 8.439365 7.606263 5.085375 29 H 7.431366 7.997353 8.374240 7.854723 5.524814 30 H 9.898017 10.225294 10.578253 9.705452 7.112963 31 H 11.254473 10.869235 11.154477 9.768548 7.060990 32 H 10.649909 9.570706 9.774935 8.015756 5.393090 33 C 7.128630 4.524678 5.048198 2.830827 1.532007 34 C 7.252669 4.678005 5.628527 3.709485 2.545779 35 C 8.354612 5.482214 6.578179 4.569715 3.851565 36 C 9.206182 6.038504 6.935500 4.659142 4.298860 37 C 9.115384 5.925222 6.479627 3.998444 3.787884 38 C 8.153589 5.226814 5.549822 3.034280 2.536717 39 H 8.322028 5.500735 5.480546 2.976951 2.752073 40 O 10.289403 6.956306 7.394819 4.910968 5.011572 41 C 10.960755 7.513710 8.202154 5.841703 6.010702 42 O 10.422767 7.116596 8.053286 5.799140 5.654955 43 H 11.992984 8.586599 9.240621 6.832144 6.806237 44 H 10.994389 7.405020 8.102772 5.894611 6.523555 45 H 8.683112 5.948422 7.232331 5.440402 4.725022 46 H 6.683260 4.561354 5.631717 4.122574 2.733955 47 H 6.669028 4.730925 4.507379 2.632683 1.098952 48 H 4.425261 4.397414 3.986070 3.926654 2.841175 16 17 18 19 20 16 C 0.000000 17 C 1.367520 0.000000 18 C 2.493994 1.495590 0.000000 19 H 3.084543 2.164658 1.098672 0.000000 20 H 3.339090 2.162100 1.091438 1.755447 0.000000 21 C 2.257680 1.440635 2.681010 3.209428 2.936823 22 C 2.248264 2.294885 3.771093 4.310402 4.205543 23 N 1.384992 2.255456 3.673892 4.243900 4.363501 24 H 2.121252 3.204344 4.564042 5.067663 5.321004 25 C 3.619909 3.634755 5.068020 5.560143 5.372960 26 C 4.582567 4.205106 5.457327 5.884598 5.531074 27 C 4.595327 3.815815 4.783035 5.149263 4.651686 28 C 3.647217 2.619865 3.418366 3.802155 3.276704 29 H 4.208839 2.960664 3.268252 3.538353 2.853914 30 H 5.627735 4.742306 5.533743 5.831090 5.248915 31 H 5.608447 5.288755 6.538517 6.946190 6.579535 32 H 4.161909 4.463384 5.942835 6.441413 6.330149 33 C 2.496155 3.589993 4.128411 4.238787 5.191021 34 C 3.059901 3.790536 4.216679 3.978469 5.298949 35 C 4.364607 5.111099 5.566703 5.213810 6.637855 36 C 5.001792 5.987404 6.554120 6.349489 7.639193 37 C 4.677617 5.863139 6.500273 6.517764 7.568049 38 C 3.564062 4.816673 5.444544 5.630612 6.477326 39 H 3.840255 5.155543 5.790597 6.146927 6.752235 40 O 5.909638 7.152269 7.833188 7.885885 8.889989 41 C 6.843259 7.981962 8.607818 8.495581 9.689976 42 O 6.334651 7.320319 7.906524 7.653291 8.989655 43 H 7.511313 8.671212 9.416649 9.330619 10.487315 44 H 7.510956 8.626309 9.104748 8.951514 10.191544 45 H 5.076976 5.618154 5.986143 5.458671 7.014992 46 H 2.917332 3.249125 3.494572 3.069985 4.542012 47 H 2.144126 3.290279 3.807986 4.422511 4.647103 48 H 2.931848 2.723491 2.139906 3.048657 2.397101 21 22 23 24 25 21 C 0.000000 22 C 1.420376 0.000000 23 N 2.264892 1.384504 0.000000 24 H 3.224294 2.127200 1.007672 0.000000 25 C 2.465943 1.397708 2.523627 2.883693 0.000000 26 C 2.796128 2.385782 3.724088 4.227952 1.392674 27 C 2.408000 2.770005 4.134328 4.873752 2.441419 28 C 1.403948 2.435947 3.585339 4.490372 2.848201 29 H 2.167966 3.427456 4.432665 5.385922 3.934333 30 H 3.394232 3.855633 5.219059 5.954789 3.415024 31 H 3.881793 3.373320 4.643559 5.011482 2.143109 32 H 3.453932 2.171760 2.860645 2.843950 1.086348 33 C 4.565581 4.301899 3.103351 2.988962 5.471253 34 C 4.662534 4.557303 3.651155 3.637697 5.658728 35 C 5.826250 5.573607 4.710250 4.484881 6.491315 36 C 6.684662 6.202919 5.167911 4.696397 7.036588 37 C 6.616808 6.015243 4.793648 4.208694 6.883093 38 C 5.674608 5.144452 3.825220 3.360122 6.153486 39 H 6.013097 5.419921 4.039763 3.534359 6.404776 40 O 7.841707 7.109001 5.876026 5.153853 7.849090 41 C 8.636823 7.953423 6.827053 6.136758 8.639285 42 O 7.935478 7.370874 6.380497 5.811105 8.070683 43 H 9.192264 8.383958 7.315966 6.535994 8.917587 44 H 9.401416 8.811894 7.642606 7.007832 9.583155 45 H 6.240736 6.094327 5.419400 5.269602 6.934919 46 H 4.137107 4.331198 3.688284 3.943383 5.479637 47 H 4.323504 4.095953 2.841430 2.929596 5.322026 48 H 3.925955 4.614113 4.107112 4.835818 5.925711 26 27 28 29 30 26 C 0.000000 27 C 1.408591 0.000000 28 C 2.437247 1.391866 0.000000 29 H 3.422938 2.157266 1.086162 0.000000 30 H 2.159487 1.085793 2.147346 2.480928 0.000000 31 H 1.085793 2.161362 3.413080 4.309620 2.476584 32 H 2.163597 3.429652 3.934544 5.020667 4.314383 33 C 6.605241 6.792506 5.910858 6.420543 7.825927 34 C 6.644186 6.731237 5.855732 6.287190 7.695597 35 C 7.486676 7.690922 6.949825 7.418522 8.627876 36 C 8.173533 8.557773 7.899716 8.468692 9.545206 37 C 8.139038 8.604634 7.940358 8.568877 9.649433 38 C 7.417391 7.805472 7.052587 7.658792 8.870055 39 H 7.712779 8.150141 7.415527 8.044270 9.229297 40 O 9.153992 9.744340 9.168974 9.851331 10.796501 41 C 9.876551 10.446249 9.895905 10.546684 11.459187 42 O 9.203358 9.673936 9.108997 9.704861 10.639760 43 H 10.158806 10.845241 10.418964 11.137449 11.846420 44 H 10.815723 11.314311 10.677957 11.265871 12.328715 45 H 7.796898 7.926907 7.218623 7.617204 8.786504 46 H 6.283572 6.167034 5.196998 5.497445 7.064270 47 H 6.456395 6.612525 5.693139 6.191945 7.652319 48 H 6.540428 6.085704 4.846123 4.837687 6.896490 31 32 33 34 35 31 H 0.000000 32 H 2.482686 0.000000 33 C 7.537116 5.686655 0.000000 34 C 7.559246 5.955907 1.398530 0.000000 35 C 8.303508 6.641677 2.450682 1.405727 0.000000 36 C 8.931116 6.994637 2.767630 2.374812 1.381936 37 C 8.908932 6.761876 2.382826 2.748783 2.423531 38 C 8.262181 6.136120 1.410022 2.436131 2.851801 39 H 8.541647 6.324954 2.180649 3.425156 3.935282 40 O 9.844281 7.574246 3.705865 4.108817 3.573908 41 C 10.531279 8.372025 4.557236 4.545906 3.589702 42 O 9.875998 7.916357 4.125885 3.699911 2.485305 43 H 10.720921 8.531575 5.378798 5.367046 4.371771 44 H 11.512767 9.365949 5.098355 5.088709 4.137869 45 H 8.576794 7.133774 3.437214 2.180111 1.083938 46 H 7.240403 5.957470 2.148770 1.084877 2.150848 47 H 7.413408 5.573565 2.127540 3.412475 4.577574 48 H 7.592934 6.621181 4.300313 4.980761 6.371929 36 37 38 39 40 36 C 0.000000 37 C 1.393642 0.000000 38 C 2.426975 1.380294 0.000000 39 H 3.411641 2.152968 1.084167 0.000000 40 O 2.263345 1.375872 2.480485 2.801234 0.000000 41 C 2.233596 2.233700 3.586606 4.126533 1.431578 42 O 1.375059 2.262991 3.574333 4.414849 2.317686 43 H 3.054023 3.054196 4.368653 4.826372 2.069421 44 H 2.875142 2.875563 4.134263 4.599449 2.075359 45 H 2.155889 3.410695 3.935724 5.019115 4.418543 46 H 3.359510 3.833610 3.413935 4.317475 5.192555 47 H 4.737782 3.916119 2.540945 2.296513 4.944872 48 H 7.025490 6.565294 5.281095 5.233563 7.748450 41 42 43 44 45 41 C 0.000000 42 O 1.432233 0.000000 43 H 1.092476 2.069489 0.000000 44 H 1.098577 2.075937 1.804796 0.000000 45 H 4.137355 2.811233 4.831012 4.620321 0.000000 46 H 5.572361 4.613337 6.379313 6.087908 2.499626 47 H 6.125695 6.022308 6.877263 6.615279 5.546174 48 H 8.768000 8.392115 9.611370 9.165091 7.054264 46 47 48 46 H 0.000000 47 H 3.777264 0.000000 48 H 4.652323 3.003235 0.000000 Stoichiometry C22H19N3O4 Framework group C1[X(C22H19N3O4)] Deg. of freedom 138 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 1.970457 1.526635 -0.345477 2 7 0 0.492739 1.448490 -0.438388 3 6 0 -0.247981 2.578021 -0.701296 4 6 0 0.302073 3.912545 -0.225121 5 7 0 1.696354 3.950986 0.166817 6 6 0 2.528345 2.872255 0.137741 7 8 0 3.715881 2.936338 0.442174 8 6 0 2.204999 5.243223 0.604367 9 1 0 2.064997 5.990101 -0.186065 10 1 0 1.676530 5.583498 1.503620 11 1 0 3.264378 5.132977 0.824419 12 1 0 -0.331332 4.216857 0.621148 13 1 0 0.113187 4.637993 -1.025285 14 8 0 -1.354700 2.559920 -1.222829 15 6 0 -0.134999 0.166922 -0.877729 16 6 0 0.806781 -0.970751 -0.606773 17 6 0 1.992958 -0.905371 0.070590 18 6 0 2.541841 0.403232 0.542899 19 1 0 2.287714 0.605512 1.592462 20 1 0 3.630032 0.448675 0.472116 21 6 0 2.513267 -2.247023 0.138984 22 6 0 1.573254 -3.082590 -0.521069 23 7 0 0.554144 -2.275357 -0.997136 24 1 0 -0.343776 -2.607695 -1.311290 25 6 0 1.753492 -4.464616 -0.626456 26 6 0 2.903629 -5.008604 -0.060062 27 6 0 3.853676 -4.196157 0.589144 28 6 0 3.669299 -2.820402 0.692064 29 1 0 4.405907 -2.200817 1.195325 30 1 0 4.742179 -4.652239 1.015170 31 1 0 3.069330 -6.079787 -0.123756 32 1 0 1.025718 -5.093678 -1.131211 33 6 0 -1.489547 -0.078278 -0.205327 34 6 0 -1.573723 -0.258521 1.178982 35 6 0 -2.795538 -0.531773 1.818178 36 6 0 -3.913544 -0.628632 1.011687 37 6 0 -3.836425 -0.456674 -0.369154 38 6 0 -2.644802 -0.177992 -1.007576 39 1 0 -2.606331 -0.002588 -2.076769 40 8 0 -5.083915 -0.621620 -0.925557 41 6 0 -5.985867 -0.711597 0.182505 42 8 0 -5.210976 -0.908875 1.370746 43 1 0 -6.653095 -1.564696 0.039214 44 1 0 -6.556962 0.222995 0.267703 45 1 0 -2.859457 -0.665329 2.891956 46 1 0 -0.673740 -0.181560 1.779869 47 1 0 -0.326904 0.249894 -1.956610 48 1 0 2.388771 1.381854 -1.353957 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1769768 0.1434671 0.0860780 Standard basis: 6-31G(d) (6D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 888 primitive gaussians, 473 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2714.9900450220 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 473 RedAO= T EigKep= 3.45D-04 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-13362/179473/Gau-10091.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997764 0.000524 -0.000417 -0.066827 Ang= 7.66 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1314.93855629 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0093 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 0.000168116 -0.001660346 0.000905706 2 7 0.002678690 0.000865356 0.000626249 3 6 -0.002807269 -0.002771018 -0.001796062 4 6 0.000046676 -0.000642257 -0.000050815 5 7 -0.000654961 -0.001625781 0.000503284 6 6 0.000811711 0.001779585 -0.001098439 7 8 -0.000283509 -0.000240508 0.000799988 8 6 -0.000316921 0.000031885 0.000186814 9 1 0.000362965 0.000438816 -0.000271233 10 1 -0.000103405 0.000000530 0.000601234 11 1 0.000209651 -0.000269875 -0.001065727 12 1 0.000494448 0.000049919 0.000332313 13 1 -0.000227227 0.000731969 -0.000352361 14 8 -0.000268890 0.000113822 -0.000874389 15 6 0.000108767 0.002794635 0.000741689 16 6 0.002617854 0.000860583 -0.000337216 17 6 -0.000109045 0.000952876 -0.000299548 18 6 -0.000636949 0.000953918 0.001384876 19 1 0.000243867 -0.000437838 0.000177938 20 1 0.000042994 -0.000047723 -0.000950791 21 6 0.002408338 -0.000529667 -0.001244612 22 6 -0.002479794 -0.000695295 0.000796189 23 7 0.001820082 0.000169273 0.000181009 24 1 -0.000987041 0.000861681 0.001087307 25 6 0.000544738 -0.000683672 -0.000954344 26 6 0.000155765 0.001089423 0.000839923 27 6 0.001469857 0.001320325 0.000194087 28 6 -0.002154510 -0.000950735 0.000135314 29 1 0.000418530 -0.000132949 -0.000282049 30 1 -0.000083141 -0.000406754 -0.000273082 31 1 -0.000359677 -0.000401025 -0.000157787 32 1 -0.000224194 0.000172221 0.000268802 33 6 -0.000149081 -0.001514796 0.001033615 34 6 -0.000477504 0.000794292 0.000164158 35 6 -0.000540036 0.001143304 0.000171978 36 6 -0.000062097 0.000406087 -0.000745265 37 6 0.000570114 -0.000683449 -0.001098577 38 6 -0.000323275 -0.001580512 0.001360471 39 1 -0.000092273 0.000087182 -0.000013172 40 8 -0.000048612 -0.000080381 0.000174683 41 6 -0.000240467 -0.000010266 -0.000318765 42 8 0.000138433 -0.000130219 -0.000030321 43 1 -0.000519888 -0.000169156 0.000428774 44 1 0.000518987 0.000275529 0.000075172 45 1 0.000121974 -0.000415577 0.000171904 46 1 -0.000110810 -0.000432689 -0.000749457 47 1 -0.001427446 0.000422280 -0.000249874 48 1 -0.000264534 0.000196995 -0.000129591 ------------------------------------------------------------------- Cartesian Forces: Max 0.002807269 RMS 0.000907716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004117259 RMS 0.000611844 Search for a local minimum. Step number 20 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 DE= -3.05D-04 DEPred=-4.30D-04 R= 7.09D-01 TightC=F SS= 1.41D+00 RLast= 7.02D-01 DXNew= 2.9121D+00 2.1050D+00 Trust test= 7.09D-01 RLast= 7.02D-01 DXMaxT set to 2.11D+00 ITU= 1 1 1 0 -1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00136 0.00219 0.00569 0.00608 0.00727 Eigenvalues --- 0.00996 0.01190 0.01329 0.01468 0.01743 Eigenvalues --- 0.01749 0.01947 0.02233 0.02553 0.02655 Eigenvalues --- 0.02748 0.02786 0.02808 0.02810 0.02816 Eigenvalues --- 0.02817 0.02819 0.02837 0.02860 0.02863 Eigenvalues --- 0.02864 0.02866 0.02867 0.02883 0.03047 Eigenvalues --- 0.03079 0.03122 0.03559 0.03698 0.04046 Eigenvalues --- 0.04636 0.05447 0.05825 0.06235 0.06291 Eigenvalues --- 0.06545 0.06642 0.06986 0.07526 0.07560 Eigenvalues --- 0.07797 0.08665 0.09468 0.09975 0.10993 Eigenvalues --- 0.11777 0.12025 0.12049 0.14999 0.15899 Eigenvalues --- 0.15980 0.15987 0.15999 0.16000 0.16000 Eigenvalues --- 0.16003 0.16032 0.16298 0.16832 0.18158 Eigenvalues --- 0.18723 0.19738 0.20330 0.21998 0.22306 Eigenvalues --- 0.22401 0.22737 0.22931 0.23446 0.23539 Eigenvalues --- 0.23743 0.24286 0.24532 0.24625 0.24883 Eigenvalues --- 0.24917 0.25408 0.25598 0.26295 0.27431 Eigenvalues --- 0.28570 0.28874 0.30038 0.30506 0.31047 Eigenvalues --- 0.31659 0.31756 0.31786 0.32045 0.32102 Eigenvalues --- 0.32110 0.32132 0.32146 0.32161 0.32273 Eigenvalues --- 0.32607 0.33051 0.33224 0.33253 0.33306 Eigenvalues --- 0.33331 0.33360 0.33386 0.33511 0.34795 Eigenvalues --- 0.35587 0.37439 0.37806 0.38323 0.39521 Eigenvalues --- 0.42597 0.43903 0.46003 0.48038 0.48797 Eigenvalues --- 0.49752 0.49921 0.50895 0.50970 0.52778 Eigenvalues --- 0.52803 0.53347 0.55442 0.55886 0.56473 Eigenvalues --- 0.56789 0.56959 0.57130 0.58399 0.61110 Eigenvalues --- 0.73881 0.99874 1.00551 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 RFO step: Lambda=-2.53952774D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.53813 0.92362 -1.95294 1.49118 Iteration 1 RMS(Cart)= 0.06836671 RMS(Int)= 0.00190881 Iteration 2 RMS(Cart)= 0.00284878 RMS(Int)= 0.00069823 Iteration 3 RMS(Cart)= 0.00000538 RMS(Int)= 0.00069823 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80189 -0.00006 -0.00341 0.00569 0.00359 2.80548 R2 2.90024 0.00008 -0.00690 0.00874 0.00323 2.90347 R3 2.91394 -0.00099 -0.00221 -0.00121 -0.00386 2.91007 R4 2.08126 0.00034 0.00024 0.00092 0.00116 2.08242 R5 2.60044 -0.00412 0.00045 -0.00342 -0.00266 2.59777 R6 2.82164 0.00079 0.00251 0.00214 0.00479 2.82644 R7 2.87229 0.00043 0.00102 0.00003 -0.00030 2.87199 R8 2.31223 -0.00052 0.00046 -0.00079 -0.00033 2.31190 R9 2.73790 -0.00014 0.00358 -0.00532 -0.00323 2.73467 R10 2.07868 0.00055 0.00040 0.00093 0.00133 2.08001 R11 2.07200 0.00074 -0.00029 0.00232 0.00204 2.07404 R12 2.57497 -0.00144 -0.00248 -0.00003 -0.00269 2.57228 R13 2.75151 0.00039 0.00089 -0.00127 -0.00038 2.75113 R14 2.31985 -0.00066 -0.00009 -0.00051 -0.00060 2.31925 R15 2.07200 0.00051 -0.00015 0.00120 0.00105 2.07305 R16 2.07330 0.00030 -0.00060 0.00167 0.00107 2.07437 R17 2.05525 0.00107 0.00034 0.00145 0.00179 2.05704 R18 2.83753 -0.00221 -0.00213 -0.00075 -0.00262 2.83491 R19 2.89507 0.00089 0.00084 0.00302 0.00386 2.89893 R20 2.07672 0.00114 0.00117 -0.00038 0.00079 2.07751 R21 2.58424 -0.00030 -0.00110 0.00195 0.00117 2.58541 R22 2.61726 -0.00015 0.00165 -0.00417 -0.00250 2.61476 R23 2.82626 -0.00113 -0.00119 -0.00393 -0.00524 2.82101 R24 2.72241 0.00025 0.00015 -0.00009 0.00015 2.72256 R25 2.07619 0.00049 0.00013 0.00084 0.00097 2.07716 R26 2.06252 0.00094 0.00012 0.00150 0.00162 2.06413 R27 2.68412 0.00181 -0.00141 0.00669 0.00519 2.68931 R28 2.65308 0.00022 -0.00064 0.00211 0.00149 2.65457 R29 2.61633 0.00089 0.00162 -0.00232 -0.00086 2.61547 R30 2.64128 -0.00045 -0.00042 0.00096 0.00054 2.64182 R31 1.90422 0.00163 -0.00024 0.00248 0.00224 1.90647 R32 2.63177 -0.00086 0.00012 -0.00122 -0.00112 2.63065 R33 2.05290 0.00037 -0.00019 0.00095 0.00076 2.05366 R34 2.66185 0.00033 -0.00055 0.00174 0.00118 2.66303 R35 2.05185 0.00053 -0.00010 0.00114 0.00104 2.05289 R36 2.63024 -0.00141 -0.00013 -0.00156 -0.00169 2.62856 R37 2.05185 0.00049 -0.00009 0.00105 0.00096 2.05281 R38 2.05255 0.00052 -0.00016 0.00130 0.00115 2.05369 R39 2.64284 -0.00099 -0.00071 0.00115 0.00043 2.64327 R40 2.66456 -0.00037 0.00012 -0.00007 0.00006 2.66461 R41 2.65644 -0.00026 0.00044 -0.00068 -0.00024 2.65620 R42 2.05012 0.00072 -0.00009 0.00145 0.00136 2.05148 R43 2.61148 -0.00089 -0.00065 0.00027 -0.00038 2.61110 R44 2.04835 0.00045 -0.00006 0.00086 0.00080 2.04915 R45 2.63360 -0.00089 0.00025 -0.00153 -0.00133 2.63227 R46 2.59849 0.00010 0.00034 -0.00040 -0.00009 2.59840 R47 2.60838 -0.00096 -0.00075 0.00022 -0.00053 2.60785 R48 2.60002 0.00028 0.00006 0.00045 0.00050 2.60052 R49 2.04878 0.00012 -0.00021 0.00022 0.00001 2.04879 R50 2.70529 -0.00006 -0.00010 0.00014 0.00008 2.70537 R51 2.70653 0.00005 -0.00035 0.00080 0.00049 2.70701 R52 2.06448 0.00069 -0.00032 0.00176 0.00143 2.06591 R53 2.07601 0.00056 0.00018 0.00085 0.00103 2.07704 A1 2.01332 0.00031 0.00163 -0.01149 -0.00692 2.00640 A2 1.94659 0.00019 0.00037 0.00684 0.00714 1.95373 A3 1.89045 -0.00014 0.00319 -0.00208 0.00007 1.89052 A4 1.89935 -0.00044 -0.00343 0.00105 -0.00483 1.89452 A5 1.83951 0.00006 -0.00095 0.00535 0.00457 1.84408 A6 1.86610 -0.00002 -0.00092 0.00100 0.00036 1.86646 A7 2.10039 -0.00024 -0.01017 0.00076 -0.00426 2.09612 A8 2.07450 0.00018 -0.00992 0.01674 0.00997 2.08447 A9 2.00645 0.00000 0.00399 -0.00518 -0.00168 2.00477 A10 2.05560 0.00053 -0.00273 0.00575 0.00442 2.06002 A11 2.16055 -0.00038 0.00361 -0.00159 0.00136 2.16192 A12 2.06445 -0.00013 -0.00190 -0.00227 -0.00472 2.05973 A13 2.04464 -0.00008 0.00027 0.00195 0.00145 2.04609 A14 1.84994 -0.00001 0.00061 -0.00188 -0.00106 1.84888 A15 1.86497 0.00011 -0.00405 0.00488 0.00120 1.86617 A16 1.91632 0.00020 0.00601 -0.00809 -0.00140 1.91492 A17 1.92372 -0.00025 -0.00290 0.00426 0.00134 1.92506 A18 1.85376 0.00005 -0.00030 -0.00142 -0.00191 1.85185 A19 2.16617 -0.00037 -0.00158 0.00016 -0.00041 2.16576 A20 2.02753 0.00021 0.00194 -0.00294 -0.00080 2.02673 A21 2.08946 0.00016 -0.00173 0.00260 0.00108 2.09053 A22 2.07017 -0.00026 -0.00657 0.00067 -0.00239 2.06778 A23 2.06632 -0.00027 0.00172 0.00353 0.00364 2.06995 A24 2.14603 0.00054 0.00448 -0.00385 -0.00099 2.14505 A25 1.92123 0.00055 0.00016 0.00181 0.00198 1.92321 A26 1.93189 -0.00084 -0.00290 0.00146 -0.00144 1.93045 A27 1.88716 0.00042 0.00338 -0.00242 0.00096 1.88812 A28 1.89452 -0.00003 0.00126 -0.00238 -0.00110 1.89342 A29 1.91695 -0.00037 -0.00129 -0.00076 -0.00205 1.91489 A30 1.91217 0.00027 -0.00067 0.00233 0.00165 1.91383 A31 1.91083 -0.00125 -0.00242 0.00003 -0.00158 1.90925 A32 1.96053 0.00223 0.00771 -0.01069 -0.00272 1.95782 A33 1.87284 0.00059 0.00239 0.00270 0.00501 1.87786 A34 1.93273 -0.00245 -0.00526 -0.00118 -0.00791 1.92483 A35 1.92185 0.00012 -0.00163 -0.00225 -0.00348 1.91837 A36 1.86353 0.00091 -0.00121 0.01177 0.01121 1.87474 A37 2.21079 0.00149 -0.00040 0.00316 0.00396 2.21475 A38 2.15127 -0.00190 -0.00052 -0.00154 -0.00266 2.14861 A39 1.92076 0.00041 0.00041 -0.00151 -0.00125 1.91951 A40 2.11366 -0.00024 -0.00094 -0.00183 -0.00197 2.11169 A41 1.86739 0.00030 0.00039 0.00133 0.00162 1.86901 A42 2.30139 -0.00006 0.00041 0.00091 0.00062 2.30202 A43 1.89602 -0.00034 -0.00407 0.00364 0.00032 1.89635 A44 1.90766 0.00033 -0.00036 0.00243 0.00219 1.90985 A45 1.87732 -0.00008 -0.00007 -0.00161 -0.00223 1.87509 A46 1.95831 0.00003 0.00164 -0.00052 0.00074 1.95905 A47 1.96260 0.00013 0.00092 -0.00026 0.00063 1.96324 A48 1.85970 -0.00004 0.00193 -0.00376 -0.00173 1.85797 A49 1.86165 -0.00032 -0.00009 -0.00187 -0.00182 1.85983 A50 2.34122 0.00089 -0.00063 0.00435 0.00364 2.34485 A51 2.08031 -0.00057 0.00069 -0.00246 -0.00181 2.07850 A52 1.87962 -0.00042 0.00085 -0.00203 -0.00126 1.87837 A53 2.13101 -0.00001 -0.00035 0.00036 0.00006 2.13108 A54 2.27247 0.00043 -0.00049 0.00163 0.00117 2.27365 A55 1.89444 0.00004 -0.00161 0.00410 0.00272 1.89716 A56 2.16649 -0.00002 -0.00249 0.00244 0.00008 2.16657 A57 2.17830 0.00007 -0.00149 0.00040 -0.00091 2.17739 A58 2.05111 -0.00004 0.00013 -0.00003 0.00009 2.05120 A59 2.11906 -0.00010 -0.00020 -0.00012 -0.00031 2.11875 A60 2.11302 0.00014 0.00007 0.00015 0.00022 2.11324 A61 2.11666 0.00014 -0.00009 0.00028 0.00018 2.11683 A62 2.08005 0.00013 0.00015 0.00043 0.00059 2.08063 A63 2.08648 -0.00027 -0.00006 -0.00071 -0.00076 2.08571 A64 2.11162 0.00040 -0.00017 0.00110 0.00092 2.11253 A65 2.08343 -0.00026 0.00017 -0.00095 -0.00078 2.08266 A66 2.08813 -0.00014 0.00000 -0.00014 -0.00014 2.08800 A67 2.07559 0.00008 -0.00021 0.00076 0.00057 2.07616 A68 2.10364 -0.00005 0.00040 -0.00113 -0.00074 2.10290 A69 2.10396 -0.00003 -0.00020 0.00038 0.00017 2.10412 A70 2.10399 -0.00193 -0.00068 -0.00261 -0.00327 2.10072 A71 2.07832 0.00210 0.00070 0.00356 0.00429 2.08260 A72 2.09989 -0.00019 -0.00052 -0.00054 -0.00099 2.09889 A73 2.12639 0.00003 0.00014 0.00028 0.00044 2.12683 A74 2.08193 -0.00036 -0.00031 -0.00096 -0.00129 2.08064 A75 2.07485 0.00033 0.00019 0.00069 0.00086 2.07570 A76 2.03916 0.00001 0.00005 -0.00017 -0.00010 2.03906 A77 2.12428 0.00003 -0.00005 0.00041 0.00035 2.12463 A78 2.11973 -0.00004 0.00000 -0.00025 -0.00027 2.11947 A79 2.12330 -0.00008 -0.00021 0.00005 -0.00014 2.12315 A80 2.24623 -0.00014 0.00056 -0.00121 -0.00068 2.24555 A81 1.91355 0.00022 -0.00049 0.00119 0.00082 1.91437 A82 2.13053 0.00017 -0.00006 0.00059 0.00055 2.13108 A83 1.91317 -0.00007 -0.00082 0.00045 -0.00026 1.91291 A84 2.23943 -0.00010 0.00077 -0.00101 -0.00029 2.23914 A85 2.04704 0.00006 0.00038 -0.00021 0.00023 2.04726 A86 2.11834 0.00000 -0.00024 0.00021 -0.00005 2.11829 A87 2.11699 -0.00005 -0.00019 0.00005 -0.00016 2.11683 A88 1.83980 0.00011 -0.00071 0.00124 0.00083 1.84063 A89 1.88592 -0.00024 -0.00154 0.00109 -0.00018 1.88574 A90 1.90960 0.00010 0.00027 0.00012 0.00032 1.90991 A91 1.91143 0.00002 0.00069 -0.00095 -0.00031 1.91112 A92 1.90890 0.00006 0.00020 -0.00007 0.00006 1.90896 A93 1.91144 -0.00006 0.00027 -0.00098 -0.00077 1.91068 A94 1.93585 0.00012 0.00006 0.00079 0.00086 1.93671 A95 1.83981 -0.00001 -0.00093 0.00103 0.00037 1.84018 D1 0.51118 0.00026 0.00666 0.03241 0.04027 0.55145 D2 -3.12337 0.00012 -0.01192 0.05887 0.04907 -3.07429 D3 2.68948 0.00008 0.00386 0.03037 0.03411 2.72359 D4 -0.94507 -0.00006 -0.01472 0.05683 0.04291 -0.90216 D5 -1.54475 0.00008 0.00477 0.03426 0.03874 -1.50601 D6 1.10389 -0.00006 -0.01381 0.06072 0.04754 1.15143 D7 -0.24021 0.00009 -0.00979 -0.03626 -0.04606 -0.28628 D8 2.93938 -0.00019 -0.00780 -0.04614 -0.05415 2.88522 D9 -2.44285 -0.00004 -0.00859 -0.03752 -0.04637 -2.48921 D10 0.73674 -0.00032 -0.00660 -0.04741 -0.05446 0.68229 D11 1.84402 0.00014 -0.00566 -0.04183 -0.04684 1.79718 D12 -1.25958 -0.00014 -0.00366 -0.05171 -0.05493 -1.31451 D13 0.89852 -0.00003 0.00840 -0.01027 -0.00294 0.89558 D14 -1.24347 -0.00005 0.00918 -0.01346 -0.00542 -1.24889 D15 3.02722 -0.00012 0.00715 -0.00942 -0.00331 3.02391 D16 3.13917 0.00019 0.00809 -0.01938 -0.01041 3.12875 D17 0.99718 0.00017 0.00888 -0.02257 -0.01290 0.98428 D18 -1.01531 0.00009 0.00684 -0.01853 -0.01079 -1.02610 D19 -1.16509 0.00004 0.00503 -0.01217 -0.00725 -1.17234 D20 2.97610 0.00002 0.00581 -0.01536 -0.00973 2.96637 D21 0.96361 -0.00005 0.00378 -0.01132 -0.00762 0.95599 D22 -0.52164 -0.00025 -0.00151 0.02030 0.01704 -0.50460 D23 2.69855 -0.00047 0.00880 -0.00828 -0.00120 2.69736 D24 3.09474 -0.00016 0.01328 -0.01100 0.00543 3.10018 D25 0.03175 -0.00039 0.02359 -0.03958 -0.01280 0.01895 D26 0.40930 -0.00016 0.00969 -0.06353 -0.05329 0.35601 D27 2.56408 -0.00267 0.00567 -0.07245 -0.06642 2.49766 D28 -1.67623 0.00005 0.01118 -0.06243 -0.05115 -1.72738 D29 3.08359 -0.00037 -0.00980 -0.03724 -0.04586 3.03773 D30 -1.04482 -0.00287 -0.01382 -0.04616 -0.05899 -1.10381 D31 0.99806 -0.00015 -0.00831 -0.03614 -0.04372 0.95434 D32 0.26123 0.00018 0.00210 -0.07263 -0.06995 0.19128 D33 -1.88349 -0.00002 -0.00665 -0.06186 -0.06825 -1.95175 D34 2.42791 -0.00012 -0.00456 -0.06154 -0.06613 2.36178 D35 -2.95453 0.00038 -0.00774 -0.04566 -0.05255 -3.00708 D36 1.18393 0.00018 -0.01649 -0.03488 -0.05086 1.13308 D37 -0.78785 0.00008 -0.01440 -0.03457 -0.04874 -0.83659 D38 -0.00462 0.00030 -0.00426 0.07178 0.06744 0.06283 D39 3.12941 0.00013 0.01108 0.04438 0.05532 -3.09845 D40 2.10566 0.00039 0.00175 0.06410 0.06594 2.17161 D41 -1.04350 0.00022 0.01709 0.03670 0.05382 -0.98967 D42 -2.14127 0.00043 0.00318 0.06008 0.06357 -2.07771 D43 0.99275 0.00026 0.01852 0.03268 0.05145 1.04420 D44 0.00620 -0.00021 0.00766 -0.01588 -0.00830 -0.00210 D45 3.10795 0.00006 0.00561 -0.00534 0.00026 3.10821 D46 -3.12758 -0.00004 -0.00799 0.01246 0.00424 -3.12334 D47 -0.02582 0.00023 -0.01004 0.02300 0.01280 -0.01302 D48 -1.00594 0.00016 -0.03897 0.04585 0.00709 -0.99885 D49 1.08854 -0.00006 -0.03911 0.04499 0.00607 1.09461 D50 -3.10005 0.00003 -0.03957 0.04720 0.00783 -3.09221 D51 2.12844 0.00000 -0.02402 0.01973 -0.00448 2.12396 D52 -2.06027 -0.00022 -0.02415 0.01886 -0.00550 -2.06576 D53 0.03433 -0.00013 -0.02461 0.02107 -0.00373 0.03060 D54 0.12132 0.00007 -0.00439 0.03352 0.03011 0.15143 D55 -3.05241 0.00003 -0.00683 0.03832 0.03203 -3.02037 D56 -2.04977 -0.00021 -0.00854 0.04790 0.04002 -2.00976 D57 1.05969 -0.00025 -0.01097 0.05270 0.04194 1.10163 D58 2.17642 0.00010 -0.00317 0.03550 0.03321 2.20964 D59 -0.99730 0.00006 -0.00561 0.04030 0.03513 -0.96217 D60 -1.11808 0.00152 0.00161 0.03744 0.03833 -1.07975 D61 2.07126 0.00196 0.01078 0.02774 0.03779 2.10905 D62 1.02440 -0.00030 -0.00071 0.02899 0.02866 1.05307 D63 -2.06944 0.00014 0.00846 0.01928 0.02812 -2.04133 D64 3.11667 -0.00099 -0.00637 0.03278 0.02677 -3.13974 D65 0.02283 -0.00054 0.00280 0.02308 0.02622 0.04905 D66 -0.08566 0.00003 -0.00328 0.01020 0.00673 -0.07893 D67 3.09266 -0.00002 -0.00011 -0.00004 -0.00065 3.09200 D68 3.08453 0.00011 -0.00131 0.00594 0.00506 3.08959 D69 -0.02033 0.00006 0.00186 -0.00430 -0.00233 -0.02266 D70 -3.07565 -0.00008 0.00167 -0.00232 -0.00073 -3.07637 D71 -0.23612 0.00023 -0.01531 0.02092 0.00556 -0.23056 D72 0.03851 -0.00009 -0.00073 0.00186 0.00100 0.03951 D73 2.87804 0.00021 -0.01772 0.02510 0.00729 2.88533 D74 -0.43141 -0.00019 0.00327 -0.02314 -0.02064 -0.45205 D75 1.67967 0.00001 0.00110 -0.01794 -0.01721 1.66246 D76 -2.50728 0.00006 0.00543 -0.02337 -0.01847 -2.52575 D77 2.66302 -0.00012 -0.00082 -0.01000 -0.01116 2.65186 D78 -1.50909 0.00008 -0.00299 -0.00481 -0.00772 -1.51681 D79 0.58714 0.00013 0.00135 -0.01023 -0.00898 0.57816 D80 -0.00479 -0.00001 -0.00230 0.00516 0.00280 -0.00199 D81 3.14097 -0.00009 -0.00022 -0.00020 -0.00035 3.14062 D82 -3.10416 -0.00006 0.00139 -0.00654 -0.00563 -3.10979 D83 0.04160 -0.00014 0.00348 -0.01189 -0.00879 0.03282 D84 0.02784 -0.00006 0.00190 -0.00416 -0.00227 0.02557 D85 -3.12559 -0.00009 0.00237 -0.00629 -0.00391 -3.12950 D86 -3.11718 0.00001 0.00014 0.00027 0.00033 -3.11685 D87 0.01257 -0.00002 0.00060 -0.00187 -0.00131 0.01126 D88 3.12541 0.00010 -0.00279 0.00753 0.00468 3.13009 D89 -0.01223 0.00010 -0.00222 0.00506 0.00277 -0.00946 D90 -0.01161 0.00002 -0.00049 0.00164 0.00121 -0.01040 D91 3.13394 0.00001 0.00008 -0.00082 -0.00070 3.13324 D92 -0.04057 0.00010 -0.00078 0.00150 0.00082 -0.03975 D93 -2.87755 -0.00019 0.01666 -0.02238 -0.00574 -2.88330 D94 3.11416 0.00014 -0.00129 0.00388 0.00265 3.11681 D95 0.27717 -0.00015 0.01615 -0.02000 -0.00391 0.27326 D96 -0.00393 0.00001 -0.00050 0.00121 0.00072 -0.00321 D97 3.13826 0.00002 -0.00091 0.00240 0.00150 3.13976 D98 3.12289 -0.00003 0.00007 -0.00148 -0.00135 3.12154 D99 -0.01810 -0.00002 -0.00033 -0.00029 -0.00057 -0.01868 D100 -0.00543 0.00000 0.00031 -0.00039 -0.00006 -0.00549 D101 3.13855 0.00001 -0.00022 0.00084 0.00062 3.13917 D102 3.13557 -0.00001 0.00071 -0.00158 -0.00084 3.13473 D103 -0.00365 0.00000 0.00018 -0.00035 -0.00015 -0.00380 D104 0.00618 -0.00001 -0.00022 0.00025 0.00001 0.00620 D105 -3.13576 -0.00001 -0.00027 0.00065 0.00036 -3.13540 D106 -3.13780 -0.00001 0.00031 -0.00099 -0.00068 -3.13847 D107 0.00344 -0.00001 0.00026 -0.00059 -0.00033 0.00312 D108 0.00262 0.00000 0.00030 -0.00086 -0.00058 0.00203 D109 3.14025 0.00001 -0.00026 0.00161 0.00133 3.14158 D110 -3.13862 0.00001 0.00035 -0.00126 -0.00093 -3.13955 D111 -0.00099 0.00001 -0.00021 0.00120 0.00098 -0.00001 D112 -3.10192 0.00016 0.00431 -0.00790 -0.00357 -3.10549 D113 0.04460 0.00004 0.00642 -0.01104 -0.00459 0.04001 D114 -0.00866 -0.00023 -0.00490 0.00204 -0.00287 -0.01154 D115 3.13786 -0.00035 -0.00279 -0.00110 -0.00389 3.13397 D116 3.09390 -0.00030 -0.00430 0.00650 0.00222 3.09612 D117 -0.09068 -0.00026 -0.00493 0.00761 0.00269 -0.08800 D118 -0.00006 0.00019 0.00485 -0.00312 0.00174 0.00168 D119 3.09854 0.00023 0.00422 -0.00201 0.00220 3.10074 D120 0.01145 0.00011 0.00202 -0.00018 0.00184 0.01329 D121 -3.13518 -0.00004 0.00135 -0.00216 -0.00082 -3.13600 D122 -3.13506 0.00023 -0.00011 0.00295 0.00285 -3.13221 D123 0.00150 0.00008 -0.00079 0.00096 0.00019 0.00169 D124 -0.00590 0.00004 0.00072 -0.00050 0.00022 -0.00568 D125 3.11849 -0.00010 -0.00248 0.00206 -0.00042 3.11807 D126 3.14071 0.00019 0.00139 0.00147 0.00288 -3.13960 D127 -0.01808 0.00005 -0.00181 0.00404 0.00223 -0.01585 D128 -0.00258 -0.00007 -0.00058 -0.00071 -0.00130 -0.00388 D129 3.12848 -0.00014 -0.00268 0.00174 -0.00096 3.12752 D130 -3.12993 0.00005 0.00206 -0.00281 -0.00075 -3.13067 D131 0.00114 -0.00002 -0.00004 -0.00036 -0.00041 0.00073 D132 3.01194 0.00015 -0.00460 0.00899 0.00439 3.01633 D133 -0.14520 0.00002 -0.00749 0.01129 0.00380 -0.14140 D134 0.00559 -0.00005 -0.00222 0.00250 0.00029 0.00588 D135 -3.09304 -0.00009 -0.00157 0.00139 -0.00018 -3.09322 D136 -3.12336 0.00003 0.00034 -0.00046 -0.00012 -3.12348 D137 0.06119 -0.00001 0.00099 -0.00157 -0.00059 0.06060 D138 0.14350 0.00002 0.00755 -0.01070 -0.00313 0.14037 D139 -3.00946 -0.00005 0.00527 -0.00804 -0.00276 -3.01222 D140 -0.23241 0.00003 -0.01216 0.01771 0.00555 -0.22686 D141 -2.30931 0.00004 -0.01165 0.01709 0.00540 -2.30391 D142 1.84861 -0.00017 -0.01233 0.01663 0.00433 1.85294 D143 0.23311 -0.00006 0.01208 -0.01794 -0.00585 0.22726 D144 2.31046 -0.00005 0.01161 -0.01720 -0.00554 2.30492 D145 -1.84790 0.00010 0.01199 -0.01689 -0.00493 -1.85282 Item Value Threshold Converged? Maximum Force 0.004117 0.000450 NO RMS Force 0.000612 0.000300 NO Maximum Displacement 0.395392 0.001800 NO RMS Displacement 0.068815 0.001200 NO Predicted change in Energy=-4.562071D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.313331 -0.390977 0.017775 2 7 0 0.114622 0.109885 1.401132 3 6 0 0.806399 1.213472 1.840785 4 6 0 2.169925 1.491764 1.229953 5 7 0 2.541612 0.722844 0.061715 6 6 0 1.722288 -0.172443 -0.554732 7 8 0 2.047866 -0.788251 -1.565191 8 6 0 3.874232 0.968917 -0.470290 9 1 0 3.992777 2.030932 -0.718290 10 1 0 4.640820 0.695880 0.266434 11 1 0 3.998153 0.366098 -1.368161 12 1 0 2.901734 1.322104 2.034438 13 1 0 2.206720 2.565672 1.006453 14 8 0 0.417017 1.949877 2.736782 15 6 0 -1.192457 -0.127895 2.088213 16 6 0 -1.906214 -1.266130 1.420771 17 6 0 -1.402719 -2.102195 0.461976 18 6 0 -0.041205 -1.884093 -0.110045 19 1 0 0.725016 -2.486571 0.398025 20 1 0 0.013279 -2.143863 -1.169600 21 6 0 -2.423045 -3.077254 0.172401 22 6 0 -3.531442 -2.765082 1.008630 23 7 0 -3.201326 -1.635928 1.737752 24 1 0 -3.698929 -1.312240 2.553481 25 6 0 -4.705463 -3.524017 1.000151 26 6 0 -4.762560 -4.611035 0.132384 27 6 0 -3.680375 -4.931402 -0.711488 28 6 0 -2.513437 -4.174481 -0.700070 29 1 0 -1.683620 -4.428598 -1.354205 30 1 0 -3.761411 -5.783425 -1.380470 31 1 0 -5.661084 -5.220993 0.105064 32 1 0 -5.544441 -3.276224 1.644934 33 6 0 -1.016064 -0.415128 3.584770 34 6 0 -0.291620 -1.533780 4.009419 35 6 0 -0.146487 -1.850553 5.371145 36 6 0 -0.768399 -1.011962 6.276231 37 6 0 -1.498959 0.098876 5.860782 38 6 0 -1.639666 0.427452 4.527863 39 1 0 -2.173872 1.319677 4.221293 40 8 0 -2.022487 0.743800 6.957932 41 6 0 -1.433186 0.103035 8.094455 42 8 0 -0.807275 -1.105477 7.647509 43 1 0 -2.213730 -0.139789 8.820369 44 1 0 -0.676311 0.765466 8.537618 45 1 0 0.419885 -2.715450 5.698278 46 1 0 0.175643 -2.174950 3.268416 47 1 0 -1.787649 0.791975 1.997645 48 1 0 -0.368090 0.159228 -0.651011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.484596 0.000000 3 C 2.478051 1.374683 0.000000 4 C 2.908785 2.482572 1.519791 0.000000 5 N 2.491538 2.839020 2.533133 1.447124 0.000000 6 C 1.536451 2.547489 2.915152 2.480941 1.361190 7 O 2.381642 3.652827 4.141111 3.609182 2.274646 8 C 3.842855 4.286586 3.848698 2.463505 1.455836 9 H 4.466067 4.818968 4.167746 2.721974 2.103660 10 H 4.468809 4.702914 4.177232 2.768957 2.109340 11 H 4.008976 4.776655 4.604635 3.370421 2.072034 12 H 3.701541 3.104600 2.107067 1.100693 2.092949 13 H 3.647489 3.250159 2.117889 1.097536 2.097784 14 O 3.589338 2.293682 1.223406 2.356499 3.629806 15 C 2.573582 1.495686 2.419899 3.829559 4.332865 16 C 2.767792 2.444909 3.699068 4.925170 5.058281 17 C 2.463820 2.842118 4.216036 5.125438 4.868141 18 C 1.539945 2.506768 3.757536 4.252189 3.673767 19 H 2.169236 2.849629 3.972215 4.313585 3.703170 20 H 2.138340 3.420279 4.578553 4.860736 4.015795 21 C 3.837675 4.255278 5.623446 6.564276 6.253065 22 C 4.626062 4.659751 5.944597 7.118659 7.067125 23 N 4.106219 3.762537 4.918491 6.236237 6.430726 24 H 4.834952 4.230073 5.213937 6.637591 7.021026 25 C 5.997441 6.049731 7.316494 8.513626 8.452016 26 C 6.602022 6.905340 8.237525 9.300977 9.044678 27 C 6.090729 6.654303 8.025255 8.902375 8.442835 28 C 4.777114 5.447709 6.819625 7.600342 7.079380 29 H 4.708771 5.605656 6.945581 7.521859 6.811370 30 H 6.901964 7.582350 8.955330 9.742866 9.172760 31 H 7.683118 7.965979 9.286732 10.375509 10.129920 32 H 6.729472 6.599256 7.780032 9.078401 9.158787 33 C 3.806748 2.514432 3.002531 4.396809 5.134584 34 C 4.195853 3.109635 3.668244 4.789421 5.357604 35 C 5.567798 4.435370 4.770711 5.803992 6.483694 36 C 6.381538 5.079848 5.206316 6.353527 7.251615 37 C 6.137189 4.742599 4.766275 6.070044 7.095402 38 C 4.982461 3.599281 3.717722 5.149947 6.125097 39 H 5.175141 3.828069 3.815772 5.276960 6.316176 40 O 7.410098 5.987246 5.865866 7.137612 8.269778 41 C 8.278112 6.869959 6.734776 7.876063 8.983768 42 O 7.744618 6.429948 6.457516 7.536206 8.491294 43 H 9.161594 7.780016 7.724448 8.915874 10.003570 44 H 8.654737 7.210048 6.873624 7.875946 9.066298 45 H 6.138619 5.151812 5.519608 6.381945 6.935015 46 H 3.710550 2.951431 3.730601 4.645135 4.927265 47 H 3.119837 2.107063 2.632746 4.091632 4.742900 48 H 1.101969 2.108728 2.949559 3.428585 3.048279 6 7 8 9 10 6 C 0.000000 7 O 1.227292 0.000000 8 C 2.437354 2.760808 0.000000 9 H 3.168080 3.528131 1.097011 0.000000 10 H 3.153749 3.504412 1.097710 1.781012 0.000000 11 H 2.476137 2.274854 1.088539 1.787185 1.787086 12 H 3.213809 4.259110 2.710011 3.044721 2.557815 13 H 3.188926 4.229348 2.740619 2.539820 3.157308 14 O 4.128201 5.353875 4.816630 4.972942 5.051301 15 C 3.934829 4.927791 5.781027 6.278825 6.166410 16 C 4.273733 4.977860 6.479591 7.088321 6.931496 17 C 3.810946 4.212172 6.176330 6.898343 6.662719 18 C 2.497479 2.771739 4.857993 5.654237 5.359045 19 H 2.693973 2.913493 4.755200 5.686146 5.047657 20 H 2.680535 2.476635 5.008531 5.785239 5.616090 21 C 5.113750 5.314867 7.512673 8.249223 8.008969 22 C 6.063626 6.454540 8.424604 9.088337 8.905896 23 N 5.624877 6.259553 7.856474 8.439972 8.312723 24 H 6.352143 7.089688 8.467564 9.002423 8.877756 25 C 7.413952 7.724820 9.795908 10.462785 10.280996 26 C 7.888377 7.992331 10.300159 11.022491 10.798375 27 C 7.201461 7.120903 9.588745 10.361053 10.092816 28 C 5.829133 5.746344 8.204246 8.991012 8.708499 29 H 5.509466 5.217339 7.797704 8.622725 8.299716 30 H 7.888974 7.663784 10.233552 11.028603 10.737373 31 H 8.968688 9.048031 11.382806 12.102287 11.881273 32 H 8.202277 8.610345 10.545464 11.167331 11.018958 33 C 4.969200 6.004081 6.501853 7.041877 6.651770 34 C 5.171126 6.091410 6.609509 7.308520 6.581056 35 C 6.436179 7.352308 7.631379 8.323500 7.447195 36 C 7.319178 8.334824 8.425761 8.991736 8.264021 37 C 7.183932 8.277200 8.349289 8.784999 8.327668 38 C 6.123348 7.225035 7.461755 7.862423 7.594495 39 H 6.341680 7.466581 7.662477 7.933028 7.903801 40 O 8.444108 9.568624 9.486857 9.836894 9.443416 41 C 9.210937 10.306351 10.113026 10.527219 9.925873 42 O 8.634003 9.650197 9.597827 10.142197 9.349166 43 H 10.167882 11.244623 11.162834 11.585283 10.993317 44 H 9.450068 10.578370 10.094119 10.443831 9.833067 45 H 6.874830 7.689109 7.972346 8.744487 7.678438 46 H 4.584605 5.365809 6.127102 6.939292 6.098473 47 H 4.445716 5.468281 6.178909 6.505740 6.658194 48 H 2.118715 2.751415 4.322679 4.746047 5.120438 11 12 13 14 15 11 H 0.000000 12 H 3.700508 0.000000 13 H 3.699479 1.756775 0.000000 14 O 5.673045 2.657292 2.564425 0.000000 15 C 6.255636 4.343707 4.469890 2.707063 0.000000 16 C 6.730814 5.494716 5.636540 4.179951 1.500168 17 C 6.213798 5.720732 5.925663 4.990538 2.566460 18 C 4.791934 4.851742 5.108830 4.797262 3.040058 19 H 4.687277 4.682089 5.300074 5.024611 3.478043 20 H 4.713655 5.533711 5.632593 5.672876 4.016375 21 C 7.447267 7.153657 7.346631 6.317757 3.726043 22 C 8.494011 7.690457 7.832205 6.388089 3.686611 23 N 8.092422 6.788616 6.887321 5.191191 2.536245 24 H 8.800066 7.125863 7.232440 5.255095 2.810969 25 C 9.823178 9.078771 9.212091 7.695402 5.005869 26 C 10.186932 9.877315 10.041912 8.755369 6.055530 27 C 9.351712 9.485284 9.685831 8.719587 6.091120 28 C 7.966430 8.186211 8.403675 7.609683 5.088650 29 H 7.434504 8.098083 8.344295 7.863447 5.530599 30 H 9.900890 10.322192 10.536764 9.706440 7.114513 31 H 11.255525 10.947897 11.106169 9.761692 7.059826 32 H 10.649242 9.624667 9.727071 8.002703 5.389642 33 C 7.091136 4.557482 5.091093 2.892413 1.534048 34 C 7.136529 4.717429 5.662598 3.775929 2.545399 35 C 8.216436 5.521867 6.640118 4.658398 3.852175 36 C 9.113494 6.075404 7.030032 4.765018 4.301267 37 C 9.085552 5.958464 6.586475 4.105673 3.791787 38 C 8.157933 5.257555 5.636222 3.123411 2.541712 39 H 8.381241 5.526673 5.574700 3.051825 2.758382 40 O 10.281759 6.987358 7.524992 5.022341 5.016270 41 C 10.913741 7.549932 8.339861 5.961438 6.015499 42 O 10.321820 7.152375 8.164872 5.911795 5.657721 43 H 11.943598 8.622874 9.376416 6.949645 6.809190 44 H 10.960591 7.443359 8.262630 6.020622 6.531411 45 H 8.499088 5.990421 7.286718 5.525916 4.725215 46 H 6.524289 4.602571 5.631629 4.165944 2.730387 47 H 6.707125 4.719397 4.481456 2.597617 1.099372 48 H 4.429579 4.388128 3.894586 3.911516 2.874955 16 17 18 19 20 16 C 0.000000 17 C 1.368138 0.000000 18 C 2.490690 1.492815 0.000000 19 H 3.075525 2.163120 1.099186 0.000000 20 H 3.341391 2.160746 1.092293 1.755410 0.000000 21 C 2.259583 1.440715 2.678912 3.210934 2.933916 22 C 2.249018 2.295585 3.769526 4.309041 4.206619 23 N 1.383669 2.253885 3.669101 4.234928 4.363986 24 H 2.121080 3.204840 4.560738 5.059281 5.322914 25 C 3.620880 3.635839 5.067266 5.561380 5.373934 26 C 4.583345 4.206120 5.457672 5.890450 5.530890 27 C 4.596564 3.816956 4.784494 5.159040 4.650089 28 C 3.650369 2.622673 3.421394 3.813454 3.275388 29 H 4.213223 2.964721 3.274135 3.555742 2.851940 30 H 5.629801 4.744416 5.537029 5.844683 5.247777 31 H 5.609908 5.290365 6.539435 6.953068 6.579658 32 H 4.162622 4.464482 5.941682 6.440840 6.331832 33 C 2.489872 3.570370 4.093882 4.180619 5.162568 34 C 3.062621 3.760583 4.141909 3.870855 5.223734 35 C 4.363903 5.073597 5.482304 5.088807 6.549267 36 C 4.993467 5.949498 6.486443 6.241639 7.571830 37 C 4.662917 5.831045 6.458173 6.439900 7.532796 38 C 3.548702 4.794445 5.422962 5.580216 6.465676 39 H 3.821120 5.141629 5.794213 6.124414 6.770632 40 O 5.891815 7.119076 7.796641 7.811302 8.862263 41 C 6.829087 7.944729 8.555707 8.402317 9.641760 42 O 6.325009 7.278728 7.834077 7.537264 8.915882 43 H 7.491145 8.623892 9.354933 9.223854 10.429542 44 H 7.502636 8.600415 9.066730 8.876509 10.157253 45 H 5.080190 5.578246 5.885608 5.313960 6.903607 46 H 2.928118 3.220656 3.397885 2.939057 4.441093 47 H 2.140710 3.298890 3.828025 4.429575 4.679095 48 H 2.947839 2.724561 2.138846 3.048870 2.391361 21 22 23 24 25 21 C 0.000000 22 C 1.423121 0.000000 23 N 2.265715 1.384046 0.000000 24 H 3.226870 2.127291 1.008859 0.000000 25 C 2.468643 1.397991 2.524156 2.884077 0.000000 26 C 2.797752 2.385582 3.723697 4.227892 1.392081 27 C 2.408320 2.770186 4.133814 4.874290 2.441566 28 C 1.404736 2.437702 3.586142 4.492594 2.849356 29 H 2.168734 3.429974 4.434257 5.389171 3.936089 30 H 3.394995 3.856303 5.219074 5.955784 3.415188 31 H 3.883947 3.373915 4.644219 5.012299 2.143389 32 H 3.457030 2.172169 2.861709 2.844048 1.086753 33 C 4.550909 4.299524 3.110820 3.011002 5.473309 34 C 4.652740 4.584461 3.692870 3.711952 5.700767 35 C 5.806415 5.596948 4.751805 4.566055 6.533784 36 C 6.652820 6.201246 5.187124 4.747319 7.046127 37 C 6.580229 5.989710 4.786123 4.215372 6.858043 38 C 5.645059 5.114303 3.805396 3.341448 6.120292 39 H 5.982358 5.371169 3.994901 3.469061 6.343979 40 O 7.797713 7.069894 5.856881 5.141688 7.804344 41 C 8.593777 7.927023 6.823342 6.151341 8.613504 42 O 7.897838 7.365466 6.398288 5.861189 8.076668 43 H 9.135637 8.345765 7.305973 6.546323 8.877925 44 H 9.369868 8.792167 7.640718 7.018759 9.562799 45 H 6.224827 6.132556 5.473966 5.368740 6.999669 46 H 4.141575 4.381480 3.746652 4.033325 5.548892 47 H 4.325064 4.083090 2.821478 2.896492 5.304378 48 H 3.921182 4.616579 4.117766 4.850616 5.924984 26 27 28 29 30 26 C 0.000000 27 C 1.409213 0.000000 28 C 2.437645 1.390973 0.000000 29 H 3.423902 2.157065 1.086768 0.000000 30 H 2.159982 1.086299 2.146878 2.480618 0.000000 31 H 1.086342 2.161904 3.413372 4.310172 2.476267 32 H 2.163531 3.430318 3.936101 5.022822 4.314895 33 C 6.600064 6.778873 5.893616 6.398988 7.810835 34 C 6.670098 6.731602 5.838583 6.251887 7.690892 35 C 7.508197 7.679742 6.918291 7.364742 8.609266 36 C 8.164160 8.524661 7.855919 8.410385 9.505264 37 C 8.102401 8.559031 7.895285 8.519868 9.599785 38 C 7.379638 7.767407 7.019441 7.627705 8.830922 39 H 7.654661 8.104189 7.383826 8.023041 9.184447 40 O 9.097822 9.683828 9.114577 9.795925 10.731145 41 C 9.833706 10.389421 9.839093 10.482156 11.394966 42 O 9.187509 9.631471 9.056039 9.635453 10.588414 43 H 10.098003 10.768793 10.344434 11.054269 11.760232 44 H 10.782029 11.270522 10.635458 11.217893 12.279017 45 H 7.837739 7.925130 7.188324 7.556264 8.775214 46 H 6.336802 6.189228 5.194050 5.468492 7.080510 47 H 6.443743 6.608999 5.698256 6.204846 7.651358 48 H 6.533031 6.073666 4.835903 4.824236 6.881996 31 32 33 34 35 31 H 0.000000 32 H 2.483330 0.000000 33 C 7.535310 5.696932 0.000000 34 C 7.594120 6.018225 1.398760 0.000000 35 C 8.336801 6.712310 2.451070 1.405599 0.000000 36 C 8.929591 7.027544 2.767943 2.374458 1.381734 37 C 8.874264 6.747637 2.382775 2.747868 2.422643 38 C 8.224225 6.105388 1.410052 2.435661 2.851319 39 H 8.478463 6.254652 2.180649 3.424906 3.934821 40 O 9.786723 7.536094 3.705971 4.108163 3.573225 41 C 10.490508 8.361707 4.558481 4.546412 3.590059 42 O 9.868404 7.948823 4.126260 3.699330 2.484675 43 H 10.661117 8.509861 5.377891 5.364975 4.370052 44 H 11.480139 9.356444 5.102934 5.093045 4.141354 45 H 8.633653 7.233067 3.438073 2.180557 1.084361 46 H 7.304283 6.047137 2.148772 1.085596 2.151853 47 H 7.398726 5.548706 2.138085 3.419719 4.588777 48 H 7.585131 6.623316 4.323378 4.959005 6.352535 36 37 38 39 40 36 C 0.000000 37 C 1.392938 0.000000 38 C 2.426481 1.380012 0.000000 39 H 3.410963 2.152624 1.084171 0.000000 40 O 2.262776 1.376134 2.480295 2.800669 0.000000 41 C 2.234077 2.234645 3.587264 4.126769 1.431622 42 O 1.375013 2.263026 3.574204 4.414513 2.317775 43 H 3.053245 3.054016 4.367713 4.825260 2.070260 44 H 2.877777 2.878635 4.137685 4.602228 2.075588 45 H 2.155903 3.410103 3.935665 5.019095 4.417954 46 H 3.360165 3.833398 3.413803 4.317478 5.192630 47 H 4.753878 3.935423 2.560621 2.317810 4.966076 48 H 7.036946 6.609536 5.339437 5.324175 7.808634 41 42 43 44 45 41 C 0.000000 42 O 1.432490 0.000000 43 H 1.093235 2.070331 0.000000 44 H 1.099121 2.076024 1.806403 0.000000 45 H 4.137559 2.810237 4.828810 4.623880 0.000000 46 H 5.573886 4.613714 6.377709 6.093961 2.501205 47 H 6.145842 6.040068 6.899224 6.633778 5.556071 48 H 8.810265 8.405819 9.654162 9.213763 7.014140 46 47 48 46 H 0.000000 47 H 3.777833 0.000000 48 H 4.594120 3.070977 0.000000 Stoichiometry C22H19N3O4 Framework group C1[X(C22H19N3O4)] Deg. of freedom 138 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 1.980173 1.511899 -0.321723 2 7 0 0.505732 1.451952 -0.484374 3 6 0 -0.198533 2.586503 -0.810805 4 6 0 0.359918 3.927281 -0.363355 5 7 0 1.708958 3.941302 0.160154 6 6 0 2.520163 2.849283 0.207894 7 8 0 3.673423 2.893235 0.625396 8 6 0 2.199614 5.227734 0.633239 9 1 0 2.145907 5.972330 -0.170580 10 1 0 1.596728 5.584029 1.478549 11 1 0 3.233837 5.101696 0.948543 12 1 0 -0.338084 4.306191 0.398712 13 1 0 0.276396 4.609715 -1.218862 14 8 0 -1.277897 2.576910 -1.386656 15 6 0 -0.135123 0.169495 -0.910619 16 6 0 0.796599 -0.971427 -0.626547 17 6 0 1.968178 -0.919239 0.078066 18 6 0 2.506089 0.379711 0.579938 19 1 0 2.214452 0.576348 1.621328 20 1 0 3.597311 0.418871 0.551576 21 6 0 2.480584 -2.263958 0.147578 22 6 0 1.550558 -3.088742 -0.545281 23 7 0 0.548155 -2.269794 -1.035276 24 1 0 -0.343087 -2.594366 -1.378987 25 6 0 1.727344 -4.470440 -0.663754 26 6 0 2.861033 -5.026546 -0.077763 27 6 0 3.799721 -4.226515 0.603922 28 6 0 3.620416 -2.852079 0.720448 29 1 0 4.349330 -2.242546 1.247914 30 1 0 4.676261 -4.693090 1.044411 31 1 0 3.024440 -6.098012 -0.151239 32 1 0 1.008834 -5.089709 -1.194112 33 6 0 -1.484808 -0.061209 -0.218935 34 6 0 -1.554030 -0.185666 1.172556 35 6 0 -2.767231 -0.440035 1.835238 36 6 0 -3.892298 -0.578502 1.045150 37 6 0 -3.829950 -0.464753 -0.341736 38 6 0 -2.647524 -0.203956 -1.003767 39 1 0 -2.621549 -0.074082 -2.079818 40 8 0 -5.081755 -0.662807 -0.877931 41 6 0 -5.972291 -0.717009 0.241690 42 8 0 -5.183623 -0.852692 1.429806 43 1 0 -6.629764 -1.584708 0.141748 44 1 0 -6.554572 0.213803 0.292723 45 1 0 -2.819381 -0.531067 2.914513 46 1 0 -0.647111 -0.079670 1.759736 47 1 0 -0.326374 0.236650 -1.991143 48 1 0 2.443713 1.375236 -1.312071 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1755390 0.1442667 0.0866751 Standard basis: 6-31G(d) (6D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 888 primitive gaussians, 473 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2715.0787098093 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 473 RedAO= T EigKep= 3.45D-04 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-13362/179473/Gau-10091.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.001713 0.000672 0.002902 Ang= 0.39 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1314.93905037 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0093 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 0.000802128 -0.000364264 0.000666113 2 7 0.001548369 -0.000169140 0.000574830 3 6 -0.002706622 -0.001475609 -0.002167241 4 6 0.000312119 0.000084885 0.000483206 5 7 0.000282165 -0.001163053 0.000621557 6 6 0.000617905 0.000466839 -0.000612794 7 8 -0.000541167 0.000037432 -0.000050299 8 6 0.000231871 -0.000063627 -0.000308710 9 1 0.000130163 0.000202173 -0.000137609 10 1 -0.000312714 0.000051811 0.000207599 11 1 0.000194144 -0.000165997 -0.000327070 12 1 -0.000100974 0.000064318 -0.000276345 13 1 -0.000327876 0.000535844 -0.000099022 14 8 -0.001253235 -0.000727036 0.000948804 15 6 0.001118554 0.001410272 0.000150230 16 6 0.001923888 0.000127322 -0.001855312 17 6 -0.001044185 0.000415851 0.000679778 18 6 -0.000031349 0.000521576 0.000622720 19 1 0.000089950 -0.000129352 -0.000049693 20 1 0.000115103 -0.000047775 -0.000262563 21 6 0.000543952 -0.000009689 -0.000066092 22 6 -0.001039550 -0.001280739 -0.000507920 23 7 0.000109118 0.000292793 0.001719413 24 1 -0.000550212 0.000539897 0.000173606 25 6 0.000617486 -0.000159904 -0.000478966 26 6 0.000161680 0.000485403 0.000286199 27 6 0.000639151 0.000722140 0.000226895 28 6 -0.001061248 0.000002269 0.000127535 29 1 0.000121380 -0.000102844 -0.000028585 30 1 -0.000040212 -0.000155164 -0.000049629 31 1 -0.000061049 -0.000169174 -0.000105069 32 1 -0.000028403 0.000094622 0.000127140 33 6 0.000445738 -0.000236480 0.000389021 34 6 -0.000194548 0.000467863 -0.000098489 35 6 -0.000522441 0.000611620 -0.000199065 36 6 -0.000068491 0.000260736 -0.000408148 37 6 0.000399119 -0.000446681 -0.000188436 38 6 0.000161158 -0.000837782 -0.000039949 39 1 -0.000119234 0.000248068 -0.000076975 40 8 -0.000094460 -0.000058528 -0.000008319 41 6 -0.000060947 0.000001086 -0.000145668 42 8 0.000010460 -0.000025208 -0.000030473 43 1 -0.000152788 -0.000041958 0.000140384 44 1 0.000154936 0.000082974 0.000028233 45 1 0.000042040 -0.000151353 0.000036698 46 1 -0.000120647 -0.000082909 -0.000221193 47 1 -0.000282731 0.000285036 0.000569763 48 1 -0.000057493 0.000051437 0.000019911 ------------------------------------------------------------------- Cartesian Forces: Max 0.002706622 RMS 0.000602418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004256744 RMS 0.000465922 Search for a local minimum. Step number 21 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 DE= -4.94D-04 DEPred=-4.56D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.24D-01 DXNew= 3.5403D+00 9.7138D-01 Trust test= 1.08D+00 RLast= 3.24D-01 DXMaxT set to 2.11D+00 ITU= 1 1 1 1 0 -1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00100 0.00210 0.00574 0.00624 0.00740 Eigenvalues --- 0.00979 0.01261 0.01335 0.01465 0.01747 Eigenvalues --- 0.01758 0.01932 0.02245 0.02552 0.02654 Eigenvalues --- 0.02768 0.02794 0.02806 0.02810 0.02816 Eigenvalues --- 0.02817 0.02819 0.02834 0.02859 0.02861 Eigenvalues --- 0.02864 0.02865 0.02867 0.02879 0.03037 Eigenvalues --- 0.03064 0.03121 0.03499 0.03696 0.04065 Eigenvalues --- 0.04634 0.05500 0.05836 0.06235 0.06346 Eigenvalues --- 0.06548 0.06652 0.07150 0.07526 0.07561 Eigenvalues --- 0.07786 0.08673 0.09538 0.09976 0.11012 Eigenvalues --- 0.11774 0.12021 0.12045 0.15040 0.15895 Eigenvalues --- 0.15949 0.15980 0.15999 0.16000 0.16000 Eigenvalues --- 0.16003 0.16034 0.16315 0.16668 0.18139 Eigenvalues --- 0.19216 0.19700 0.20436 0.21993 0.22335 Eigenvalues --- 0.22418 0.22600 0.22847 0.23490 0.23590 Eigenvalues --- 0.23782 0.24335 0.24515 0.24638 0.24888 Eigenvalues --- 0.24991 0.25432 0.25756 0.26850 0.27404 Eigenvalues --- 0.28566 0.28875 0.30013 0.30528 0.31234 Eigenvalues --- 0.31659 0.31762 0.31818 0.32075 0.32101 Eigenvalues --- 0.32130 0.32143 0.32158 0.32262 0.32559 Eigenvalues --- 0.32954 0.33153 0.33252 0.33306 0.33331 Eigenvalues --- 0.33351 0.33373 0.33511 0.33699 0.34382 Eigenvalues --- 0.36275 0.37573 0.37798 0.39526 0.39990 Eigenvalues --- 0.41500 0.43921 0.45713 0.48554 0.49445 Eigenvalues --- 0.49772 0.50142 0.50965 0.50980 0.52767 Eigenvalues --- 0.53040 0.53668 0.55742 0.55808 0.56305 Eigenvalues --- 0.56796 0.56928 0.57117 0.58242 0.61119 Eigenvalues --- 0.73893 0.99881 1.00791 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.41157174D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.36846 -0.59525 0.69603 -0.89620 0.42696 Iteration 1 RMS(Cart)= 0.11599266 RMS(Int)= 0.00668974 Iteration 2 RMS(Cart)= 0.01044226 RMS(Int)= 0.00130044 Iteration 3 RMS(Cart)= 0.00008989 RMS(Int)= 0.00129960 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00129960 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80548 -0.00104 -0.00106 0.00106 -0.00339 2.80209 R2 2.90347 0.00012 -0.00150 0.00424 0.00271 2.90618 R3 2.91007 -0.00031 -0.00195 -0.00084 -0.00263 2.90745 R4 2.08242 0.00005 0.00086 0.00063 0.00150 2.08392 R5 2.59777 -0.00426 0.00243 -0.00822 -0.00589 2.59189 R6 2.82644 -0.00186 0.00111 -0.00092 -0.00095 2.82549 R7 2.87199 0.00051 -0.00234 0.00202 0.00002 2.87201 R8 2.31190 0.00066 0.00070 0.00048 0.00118 2.31308 R9 2.73467 0.00106 0.00144 -0.00093 0.00103 2.73570 R10 2.08001 -0.00028 -0.00085 -0.00073 -0.00157 2.07844 R11 2.07404 0.00053 0.00099 0.00296 0.00395 2.07799 R12 2.57228 0.00011 -0.00032 0.00044 0.00067 2.57294 R13 2.75113 0.00043 -0.00008 0.00064 0.00056 2.75169 R14 2.31925 -0.00012 -0.00003 -0.00039 -0.00041 2.31883 R15 2.07305 0.00024 -0.00029 0.00150 0.00121 2.07426 R16 2.07437 -0.00009 -0.00039 0.00074 0.00034 2.07472 R17 2.05704 0.00038 -0.00043 0.00124 0.00081 2.05785 R18 2.83491 -0.00112 -0.00440 -0.00245 -0.00592 2.82899 R19 2.89893 -0.00078 0.00271 -0.00187 0.00084 2.89977 R20 2.07751 0.00034 -0.00058 -0.00023 -0.00081 2.07670 R21 2.58541 -0.00095 -0.00045 -0.00178 -0.00112 2.58429 R22 2.61476 0.00073 -0.00102 0.00064 -0.00047 2.61428 R23 2.82101 0.00070 -0.00101 -0.00009 -0.00028 2.82073 R24 2.72256 -0.00008 -0.00060 0.00030 -0.00043 2.72212 R25 2.07716 0.00011 -0.00049 0.00076 0.00027 2.07743 R26 2.06413 0.00027 -0.00128 0.00144 0.00016 2.06430 R27 2.68931 0.00032 -0.00126 0.00370 0.00272 2.69203 R28 2.65457 -0.00035 -0.00033 0.00033 -0.00002 2.65455 R29 2.61547 0.00093 -0.00129 0.00179 0.00080 2.61626 R30 2.64182 -0.00067 0.00037 -0.00092 -0.00053 2.64129 R31 1.90647 0.00058 -0.00100 0.00227 0.00127 1.90774 R32 2.63065 -0.00053 0.00063 -0.00169 -0.00104 2.62961 R33 2.05366 0.00012 -0.00035 0.00084 0.00049 2.05415 R34 2.66303 -0.00021 -0.00035 0.00039 0.00005 2.66307 R35 2.05289 0.00015 -0.00038 0.00099 0.00061 2.05350 R36 2.62856 -0.00086 0.00080 -0.00250 -0.00171 2.62685 R37 2.05281 0.00016 -0.00040 0.00100 0.00060 2.05341 R38 2.05369 0.00014 -0.00050 0.00114 0.00063 2.05433 R39 2.64327 -0.00098 -0.00021 -0.00115 -0.00134 2.64193 R40 2.66461 -0.00069 0.00032 -0.00104 -0.00072 2.66390 R41 2.65620 -0.00042 0.00108 -0.00149 -0.00040 2.65579 R42 2.05148 0.00015 -0.00059 0.00111 0.00052 2.05200 R43 2.61110 -0.00038 0.00003 -0.00059 -0.00057 2.61053 R44 2.04915 0.00015 -0.00034 0.00088 0.00054 2.04968 R45 2.63227 -0.00060 0.00053 -0.00195 -0.00140 2.63087 R46 2.59840 0.00002 -0.00030 -0.00013 -0.00042 2.59798 R47 2.60785 -0.00041 -0.00006 -0.00072 -0.00078 2.60706 R48 2.60052 0.00003 -0.00027 0.00027 0.00001 2.60053 R49 2.04879 0.00029 -0.00068 0.00135 0.00067 2.04946 R50 2.70537 -0.00006 0.00004 -0.00013 -0.00013 2.70524 R51 2.70701 0.00001 0.00011 0.00036 0.00043 2.70744 R52 2.06591 0.00021 -0.00004 0.00132 0.00129 2.06720 R53 2.07704 0.00017 -0.00057 0.00105 0.00048 2.07752 A1 2.00640 0.00007 -0.00837 -0.00475 -0.01659 1.98981 A2 1.95373 -0.00054 0.00134 0.00234 0.00276 1.95649 A3 1.89052 -0.00004 0.00723 -0.00418 0.00314 1.89365 A4 1.89452 0.00079 -0.00439 0.00578 0.00424 1.89876 A5 1.84408 -0.00017 0.00397 0.00261 0.00760 1.85169 A6 1.86646 -0.00012 0.00155 -0.00179 0.00010 1.86656 A7 2.09612 0.00107 -0.01587 0.00320 -0.01510 2.08102 A8 2.08447 0.00116 0.01101 0.00722 0.01771 2.10218 A9 2.00477 -0.00244 -0.02202 -0.00786 -0.02270 1.98207 A10 2.06002 0.00011 0.00143 0.00356 -0.00166 2.05836 A11 2.16192 -0.00181 -0.00305 -0.00281 -0.00242 2.15950 A12 2.05973 0.00169 0.00084 -0.00050 0.00403 2.06376 A13 2.04609 -0.00033 0.00278 0.00039 -0.00362 2.04247 A14 1.84888 0.00015 -0.00576 -0.00010 -0.00361 1.84527 A15 1.86617 -0.00009 0.00192 0.00087 0.00456 1.87073 A16 1.91492 -0.00014 -0.00015 -0.00516 -0.00300 1.91191 A17 1.92506 0.00040 0.00259 0.00461 0.00859 1.93365 A18 1.85185 0.00003 -0.00195 -0.00081 -0.00341 1.84844 A19 2.16576 -0.00040 0.00173 -0.00067 -0.00515 2.16061 A20 2.02673 0.00038 -0.00156 -0.00117 0.00035 2.02708 A21 2.09053 0.00001 -0.00080 0.00157 0.00381 2.09435 A22 2.06778 -0.00056 -0.00498 -0.00276 -0.01458 2.05320 A23 2.06995 -0.00027 0.00408 0.00167 0.00899 2.07895 A24 2.14505 0.00082 0.00078 0.00121 0.00536 2.15040 A25 1.92321 0.00024 -0.00170 0.00336 0.00167 1.92488 A26 1.93045 -0.00062 0.00003 -0.00301 -0.00297 1.92747 A27 1.88812 0.00032 0.00223 -0.00092 0.00131 1.88943 A28 1.89342 0.00007 0.00020 -0.00093 -0.00070 1.89272 A29 1.91489 -0.00014 0.00029 -0.00110 -0.00082 1.91408 A30 1.91383 0.00013 -0.00110 0.00263 0.00153 1.91535 A31 1.90925 -0.00043 0.00539 -0.00024 0.00174 1.91099 A32 1.95782 0.00064 -0.00757 0.00006 -0.00691 1.95090 A33 1.87786 0.00017 0.00199 -0.00115 0.00190 1.87976 A34 1.92483 -0.00060 0.00046 -0.00033 0.00268 1.92751 A35 1.91837 0.00030 0.00260 -0.00025 0.00206 1.92042 A36 1.87474 -0.00005 -0.00272 0.00193 -0.00143 1.87331 A37 2.21475 0.00040 -0.00392 0.00302 -0.00167 2.21308 A38 2.14861 -0.00098 0.00324 -0.00398 0.00023 2.14884 A39 1.91951 0.00058 0.00015 0.00104 0.00123 1.92074 A40 2.11169 -0.00028 -0.00175 -0.00239 -0.00499 2.10670 A41 1.86901 -0.00001 -0.00020 0.00053 0.00025 1.86926 A42 2.30202 0.00030 0.00196 0.00201 0.00490 2.30692 A43 1.89635 -0.00025 0.00080 0.00200 0.00188 1.89823 A44 1.90985 0.00021 -0.00261 0.00247 0.00030 1.91014 A45 1.87509 -0.00007 -0.00062 -0.00137 -0.00191 1.87318 A46 1.95905 -0.00004 0.00134 0.00027 0.00067 1.95972 A47 1.96324 0.00024 0.00156 -0.00019 0.00288 1.96612 A48 1.85797 -0.00009 -0.00068 -0.00325 -0.00406 1.85391 A49 1.85983 0.00027 -0.00022 -0.00015 -0.00045 1.85938 A50 2.34485 0.00003 -0.00082 0.00235 0.00157 2.34642 A51 2.07850 -0.00030 0.00104 -0.00220 -0.00112 2.07738 A52 1.87837 -0.00022 0.00054 -0.00129 -0.00044 1.87792 A53 2.13108 0.00010 -0.00062 0.00071 -0.00004 2.13104 A54 2.27365 0.00012 0.00010 0.00053 0.00046 2.27410 A55 1.89716 -0.00061 -0.00019 -0.00005 -0.00043 1.89673 A56 2.16657 0.00036 0.00214 0.00206 0.00406 2.17063 A57 2.17739 0.00033 -0.00051 0.00173 0.00106 2.17845 A58 2.05120 -0.00001 0.00010 0.00006 0.00020 2.05140 A59 2.11875 -0.00010 0.00042 -0.00097 -0.00058 2.11817 A60 2.11324 0.00011 -0.00051 0.00092 0.00038 2.11362 A61 2.11683 -0.00004 0.00021 -0.00036 -0.00011 2.11672 A62 2.08063 0.00017 -0.00074 0.00172 0.00095 2.08159 A63 2.08571 -0.00013 0.00053 -0.00136 -0.00084 2.08487 A64 2.11253 0.00016 -0.00050 0.00111 0.00062 2.11315 A65 2.08266 -0.00013 0.00057 -0.00120 -0.00064 2.08202 A66 2.08800 -0.00003 -0.00007 0.00009 0.00002 2.08802 A67 2.07616 0.00009 -0.00021 0.00068 0.00046 2.07662 A68 2.10290 -0.00002 0.00029 -0.00073 -0.00043 2.10247 A69 2.10412 -0.00007 -0.00009 0.00005 -0.00003 2.10409 A70 2.10072 -0.00058 -0.00043 -0.00072 -0.00119 2.09953 A71 2.08260 0.00024 0.00101 -0.00049 0.00048 2.08308 A72 2.09889 0.00033 -0.00045 0.00106 0.00059 2.09949 A73 2.12683 -0.00020 0.00046 -0.00122 -0.00074 2.12610 A74 2.08064 -0.00006 0.00036 -0.00034 0.00001 2.08065 A75 2.07570 0.00026 -0.00082 0.00157 0.00074 2.07644 A76 2.03906 0.00008 -0.00029 0.00068 0.00038 2.03945 A77 2.12463 -0.00005 0.00018 -0.00039 -0.00022 2.12441 A78 2.11947 -0.00003 0.00012 -0.00030 -0.00018 2.11928 A79 2.12315 -0.00006 -0.00016 0.00005 -0.00011 2.12305 A80 2.24555 0.00001 0.00012 -0.00058 -0.00042 2.24514 A81 1.91437 0.00005 0.00017 0.00047 0.00054 1.91491 A82 2.13108 -0.00005 0.00016 -0.00011 0.00005 2.13113 A83 1.91291 0.00011 -0.00006 0.00043 0.00026 1.91317 A84 2.23914 -0.00006 0.00001 -0.00035 -0.00030 2.23884 A85 2.04726 -0.00010 0.00028 -0.00046 -0.00018 2.04708 A86 2.11829 0.00005 -0.00063 0.00019 -0.00044 2.11785 A87 2.11683 0.00005 0.00023 0.00037 0.00060 2.11743 A88 1.84063 -0.00004 0.00213 -0.00031 0.00154 1.84217 A89 1.88574 -0.00010 0.00031 0.00008 0.00012 1.88586 A90 1.90991 0.00003 -0.00006 0.00015 0.00015 1.91006 A91 1.91112 0.00002 0.00076 -0.00041 0.00042 1.91153 A92 1.90896 0.00004 -0.00028 0.00024 0.00002 1.90898 A93 1.91068 -0.00001 0.00051 -0.00072 -0.00014 1.91053 A94 1.93671 0.00002 -0.00119 0.00065 -0.00054 1.93616 A95 1.84018 -0.00002 0.00192 -0.00019 0.00146 1.84164 D1 0.55145 0.00043 0.10879 0.01542 0.12291 0.67436 D2 -3.07429 -0.00071 0.05291 0.01921 0.07224 -3.00205 D3 2.72359 0.00111 0.09684 0.02145 0.11768 2.84126 D4 -0.90216 -0.00003 0.04097 0.02525 0.06701 -0.83515 D5 -1.50601 0.00063 0.10380 0.01800 0.12141 -1.38460 D6 1.15143 -0.00052 0.04793 0.02179 0.07074 1.22217 D7 -0.28628 0.00011 -0.09071 -0.02266 -0.11129 -0.39756 D8 2.88522 0.00016 -0.07816 -0.02696 -0.10402 2.78121 D9 -2.48921 0.00013 -0.08184 -0.02694 -0.10595 -2.59517 D10 0.68229 0.00019 -0.06930 -0.03124 -0.09868 0.58361 D11 1.79718 -0.00002 -0.08372 -0.02884 -0.11186 1.68532 D12 -1.31451 0.00004 -0.07118 -0.03314 -0.10459 -1.41910 D13 0.89558 -0.00039 0.00502 -0.00543 -0.00146 0.89412 D14 -1.24889 -0.00031 0.00443 -0.00860 -0.00368 -1.25257 D15 3.02391 -0.00028 0.00696 -0.00531 0.00197 3.02588 D16 3.12875 -0.00009 -0.00870 -0.00545 -0.01784 3.11092 D17 0.98428 -0.00001 -0.00929 -0.00862 -0.02006 0.96422 D18 -1.02610 0.00002 -0.00675 -0.00533 -0.01441 -1.04051 D19 -1.17234 0.00004 -0.00531 -0.00055 -0.00692 -1.17926 D20 2.96637 0.00011 -0.00590 -0.00372 -0.00914 2.95723 D21 0.95599 0.00014 -0.00336 -0.00043 -0.00349 0.95250 D22 -0.50460 -0.00020 -0.03275 0.02890 -0.00174 -0.50634 D23 2.69736 -0.00005 -0.02581 0.02386 -0.00096 2.69640 D24 3.10018 -0.00001 0.00995 0.02144 0.03502 3.13520 D25 0.01895 0.00014 0.01689 0.01640 0.03580 0.05475 D26 0.35601 0.00005 -0.06077 -0.02509 -0.08736 0.26865 D27 2.49766 -0.00059 -0.06171 -0.02564 -0.08741 2.41025 D28 -1.72738 -0.00017 -0.06836 -0.02398 -0.09192 -1.81930 D29 3.03773 -0.00016 -0.11204 -0.01879 -0.13411 2.90361 D30 -1.10381 -0.00080 -0.11298 -0.01935 -0.13416 -1.23797 D31 0.95434 -0.00038 -0.11963 -0.01768 -0.13868 0.81566 D32 0.19128 -0.00022 -0.06290 -0.06625 -0.12895 0.06233 D33 -1.95175 0.00007 -0.06016 -0.05967 -0.11978 -2.07153 D34 2.36178 0.00001 -0.05610 -0.05908 -0.11627 2.24550 D35 -3.00708 -0.00048 -0.06995 -0.06160 -0.12990 -3.13698 D36 1.13308 -0.00019 -0.06721 -0.05502 -0.12073 1.01235 D37 -0.83659 -0.00025 -0.06315 -0.05444 -0.11722 -0.95381 D38 0.06283 0.00020 0.08408 0.06038 0.14356 0.20639 D39 -3.09845 0.00013 0.06755 0.04434 0.11161 -2.98684 D40 2.17161 0.00004 0.07837 0.05633 0.13373 2.30534 D41 -0.98967 -0.00003 0.06185 0.04029 0.10178 -0.88789 D42 -2.07771 0.00023 0.07744 0.05498 0.13281 -1.94489 D43 1.04420 0.00016 0.06092 0.03895 0.10086 1.14507 D44 -0.00210 -0.00002 -0.00601 -0.01523 -0.02089 -0.02299 D45 3.10821 -0.00010 -0.01922 -0.01073 -0.02844 3.07978 D46 -3.12334 0.00006 0.01107 0.00139 0.01227 -3.11106 D47 -0.01302 -0.00002 -0.00214 0.00589 0.00472 -0.00829 D48 -0.99885 0.00008 -0.00078 0.01538 0.01450 -0.98435 D49 1.09461 -0.00007 -0.00154 0.01446 0.01279 1.10740 D50 -3.09221 -0.00008 -0.00149 0.01530 0.01370 -3.07851 D51 2.12396 0.00001 -0.01644 0.00005 -0.01626 2.10770 D52 -2.06576 -0.00015 -0.01720 -0.00087 -0.01797 -2.08373 D53 0.03060 -0.00016 -0.01715 -0.00002 -0.01706 0.01354 D54 0.15143 0.00022 0.04869 0.00947 0.05811 0.20954 D55 -3.02037 0.00001 0.03578 0.01342 0.04959 -2.97078 D56 -2.00976 0.00011 0.05477 0.00979 0.06384 -1.94592 D57 1.10163 -0.00010 0.04185 0.01374 0.05532 1.15695 D58 2.20964 0.00035 0.05617 0.00777 0.06269 2.27232 D59 -0.96217 0.00014 0.04325 0.01172 0.05417 -0.90800 D60 -1.07975 0.00027 0.01344 -0.00827 0.00624 -1.07350 D61 2.10905 0.00052 0.01249 -0.00439 0.00917 2.11821 D62 1.05307 -0.00027 0.01522 -0.00878 0.00559 1.05865 D63 -2.04133 -0.00002 0.01428 -0.00490 0.00851 -2.03282 D64 -3.13974 -0.00028 0.01707 -0.00811 0.00875 -3.13100 D65 0.04905 -0.00003 0.01613 -0.00423 0.01167 0.06072 D66 -0.07893 0.00007 -0.00723 0.00949 0.00268 -0.07625 D67 3.09200 -0.00003 -0.00811 0.00498 -0.00291 3.08910 D68 3.08959 0.00028 0.00424 0.00605 0.01028 3.09987 D69 -0.02266 0.00017 0.00335 0.00154 0.00469 -0.01797 D70 -3.07637 -0.00001 0.00818 -0.00547 0.00242 -3.07395 D71 -0.23056 0.00029 0.01163 0.00757 0.01900 -0.21156 D72 0.03951 -0.00018 -0.00299 -0.00207 -0.00488 0.03463 D73 2.88533 0.00012 0.00046 0.01098 0.01170 2.89702 D74 -0.45205 -0.00020 -0.02145 -0.01186 -0.03330 -0.48536 D75 1.66246 -0.00012 -0.02332 -0.00722 -0.03121 1.63126 D76 -2.52575 -0.00009 -0.02211 -0.01136 -0.03394 -2.55969 D77 2.65186 -0.00007 -0.02041 -0.00614 -0.02625 2.62560 D78 -1.51681 0.00000 -0.02228 -0.00149 -0.02416 -1.54097 D79 0.57816 0.00003 -0.02107 -0.00563 -0.02689 0.55127 D80 -0.00199 -0.00011 -0.00245 -0.00046 -0.00277 -0.00476 D81 3.14062 -0.00011 0.00105 -0.00457 -0.00338 3.13723 D82 -3.10979 -0.00022 -0.00334 -0.00555 -0.00901 -3.11879 D83 0.03282 -0.00021 0.00016 -0.00965 -0.00962 0.02320 D84 0.02557 0.00001 0.00068 -0.00080 -0.00015 0.02542 D85 -3.12950 -0.00001 0.00222 -0.00375 -0.00157 -3.13108 D86 -3.11685 0.00000 -0.00223 0.00257 0.00035 -3.11650 D87 0.01126 -0.00001 -0.00068 -0.00039 -0.00107 0.01019 D88 3.13009 -0.00001 -0.00326 0.00477 0.00152 3.13161 D89 -0.00946 0.00005 -0.00283 0.00481 0.00199 -0.00748 D90 -0.01040 0.00000 0.00059 0.00026 0.00085 -0.00955 D91 3.13324 0.00005 0.00102 0.00030 0.00132 3.13456 D92 -0.03975 0.00013 0.00132 0.00177 0.00302 -0.03674 D93 -2.88330 -0.00018 -0.00285 -0.01144 -0.01428 -2.89758 D94 3.11681 0.00014 -0.00037 0.00505 0.00461 3.12141 D95 0.27326 -0.00017 -0.00455 -0.00816 -0.01269 0.26057 D96 -0.00321 0.00001 0.00019 0.00030 0.00050 -0.00272 D97 3.13976 0.00000 -0.00067 0.00144 0.00077 3.14052 D98 3.12154 -0.00001 0.00211 -0.00340 -0.00130 3.12024 D99 -0.01868 -0.00002 0.00124 -0.00226 -0.00102 -0.01970 D100 -0.00549 0.00000 0.00038 -0.00011 0.00028 -0.00521 D101 3.13917 -0.00001 -0.00058 0.00063 0.00005 3.13922 D102 3.13473 0.00002 0.00125 -0.00124 0.00000 3.13473 D103 -0.00380 0.00000 0.00028 -0.00050 -0.00022 -0.00402 D104 0.00620 -0.00001 -0.00047 0.00000 -0.00048 0.00572 D105 -3.13540 -0.00004 -0.00064 -0.00044 -0.00108 -3.13648 D106 -3.13847 0.00000 0.00049 -0.00074 -0.00025 -3.13872 D107 0.00312 -0.00002 0.00032 -0.00118 -0.00085 0.00226 D108 0.00203 0.00001 -0.00004 -0.00006 -0.00010 0.00193 D109 3.14158 -0.00004 -0.00047 -0.00010 -0.00057 3.14101 D110 -3.13955 0.00004 0.00013 0.00038 0.00051 -3.13905 D111 -0.00001 -0.00002 -0.00030 0.00034 0.00004 0.00003 D112 -3.10549 0.00023 0.00167 0.00199 0.00364 -3.10185 D113 0.04001 0.00009 0.00126 -0.00235 -0.00110 0.03892 D114 -0.01154 -0.00002 0.00266 -0.00197 0.00068 -0.01086 D115 3.13397 -0.00016 0.00225 -0.00631 -0.00405 3.12991 D116 3.09612 -0.00024 -0.00341 -0.00084 -0.00427 3.09185 D117 -0.08800 -0.00019 -0.00662 0.00177 -0.00486 -0.09286 D118 0.00168 0.00003 -0.00439 0.00308 -0.00130 0.00038 D119 3.10074 0.00008 -0.00759 0.00569 -0.00189 3.09885 D120 0.01329 -0.00001 0.00089 -0.00080 0.00010 0.01338 D121 -3.13600 -0.00007 0.00081 -0.00283 -0.00202 -3.13802 D122 -3.13221 0.00013 0.00129 0.00353 0.00482 -3.12739 D123 0.00169 0.00008 0.00120 0.00149 0.00270 0.00439 D124 -0.00568 0.00002 -0.00262 0.00239 -0.00022 -0.00590 D125 3.11807 -0.00004 0.00299 -0.00184 0.00117 3.11924 D126 -3.13960 0.00008 -0.00253 0.00442 0.00189 -3.13771 D127 -0.01585 0.00001 0.00307 0.00020 0.00328 -0.01258 D128 -0.00388 -0.00001 0.00081 -0.00127 -0.00046 -0.00434 D129 3.12752 -0.00008 0.00521 -0.00477 0.00047 3.12799 D130 -3.13067 0.00004 -0.00383 0.00225 -0.00160 -3.13227 D131 0.00073 -0.00002 0.00058 -0.00125 -0.00068 0.00005 D132 3.01633 0.00007 0.00248 0.00590 0.00841 3.02473 D133 -0.14140 0.00001 0.00755 0.00207 0.00966 -0.13174 D134 0.00588 -0.00001 0.00273 -0.00153 0.00121 0.00708 D135 -3.09322 -0.00007 0.00596 -0.00413 0.00183 -3.09140 D136 -3.12348 0.00006 -0.00257 0.00267 0.00009 -3.12339 D137 0.06060 0.00001 0.00066 0.00006 0.00071 0.06131 D138 0.14037 0.00003 -0.00843 -0.00012 -0.00859 0.13178 D139 -3.01222 -0.00004 -0.00366 -0.00389 -0.00759 -3.01980 D140 -0.22686 0.00000 0.01322 0.00145 0.01466 -0.21220 D141 -2.30391 0.00000 0.01342 0.00103 0.01448 -2.28943 D142 1.85294 -0.00006 0.01444 0.00040 0.01480 1.86774 D143 0.22726 -0.00001 -0.01290 -0.00216 -0.01506 0.21220 D144 2.30492 -0.00001 -0.01296 -0.00180 -0.01480 2.29012 D145 -1.85282 0.00003 -0.01428 -0.00131 -0.01555 -1.86837 Item Value Threshold Converged? Maximum Force 0.004257 0.000450 NO RMS Force 0.000466 0.000300 NO Maximum Displacement 0.767814 0.001800 NO RMS Displacement 0.117925 0.001200 NO Predicted change in Energy=-4.354306D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.355710 -0.453708 0.044338 2 7 0 0.106763 0.116879 1.390128 3 6 0 0.700055 1.304618 1.734330 4 6 0 2.032663 1.648067 1.089350 5 7 0 2.539116 0.726053 0.094791 6 6 0 1.800796 -0.278844 -0.451892 7 8 0 2.220437 -1.014850 -1.339531 8 6 0 3.900625 0.961971 -0.364509 9 1 0 3.997691 1.981388 -0.759738 10 1 0 4.610952 0.841495 0.463916 11 1 0 4.125474 0.241551 -1.149550 12 1 0 2.752528 1.728414 1.917016 13 1 0 1.939817 2.660866 0.671265 14 8 0 0.248561 2.071467 2.574775 15 6 0 -1.193406 -0.125982 2.087378 16 6 0 -1.916207 -1.253237 1.418073 17 6 0 -1.404374 -2.119337 0.491746 18 6 0 -0.016904 -1.944597 -0.030217 19 1 0 0.718578 -2.534328 0.535295 20 1 0 0.082011 -2.252852 -1.073522 21 6 0 -2.439365 -3.073722 0.186882 22 6 0 -3.565152 -2.719648 0.984757 23 7 0 -3.227803 -1.586567 1.705226 24 1 0 -3.747178 -1.228956 2.493591 25 6 0 -4.757582 -3.448071 0.951620 26 6 0 -4.816810 -4.546782 0.099748 27 6 0 -3.718037 -4.908753 -0.705006 28 6 0 -2.533043 -4.182907 -0.669969 29 1 0 -1.690459 -4.469971 -1.294020 30 1 0 -3.801283 -5.770097 -1.362189 31 1 0 -5.729676 -5.134461 0.053410 32 1 0 -5.609054 -3.167709 1.566427 33 6 0 -0.992102 -0.428616 3.578200 34 6 0 -0.254942 -1.547433 3.977429 35 6 0 -0.090180 -1.881127 5.332645 36 6 0 -0.705762 -1.059420 6.256880 37 6 0 -1.448605 0.051338 5.866216 38 6 0 -1.608211 0.397239 4.540256 39 1 0 -2.150907 1.290929 4.252160 40 8 0 -1.961895 0.678328 6.978504 41 6 0 -1.363660 0.020261 8.100289 42 8 0 -0.724699 -1.171531 7.626964 43 1 0 -2.140632 -0.246843 8.822524 44 1 0 -0.613452 0.681521 8.556966 45 1 0 0.484803 -2.747684 5.640750 46 1 0 0.203136 -2.177719 3.221109 47 1 0 -1.787253 0.796065 2.017747 48 1 0 -0.283289 0.074068 -0.683133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.482800 0.000000 3 C 2.462998 1.371567 0.000000 4 C 2.884732 2.478729 1.519803 0.000000 5 N 2.482266 2.822292 2.530804 1.447671 0.000000 6 C 1.537886 2.533650 2.915227 2.478340 1.361542 7 O 2.388971 3.633108 4.140062 3.609134 2.278065 8 C 3.838975 4.264543 3.842679 2.464491 1.456132 9 H 4.454240 4.820544 4.189606 2.718743 2.105594 10 H 4.467738 4.655176 4.138061 2.772958 2.107625 11 H 4.014957 4.755581 4.602214 3.372064 2.073562 12 H 3.743437 3.142409 2.103716 1.099861 2.090640 13 H 3.550071 3.216943 2.122858 1.099627 2.105940 14 O 3.576464 2.289958 1.224031 2.359825 3.634157 15 C 2.584797 1.495184 2.399261 3.814555 4.316026 16 C 2.772724 2.443441 3.672529 4.911130 5.051590 17 C 2.464222 2.844518 4.206674 5.134558 4.879029 18 C 1.538554 2.506463 3.766305 4.285018 3.698815 19 H 2.168338 2.852009 4.021882 4.418848 3.760118 20 H 2.135754 3.418452 4.574015 4.868288 4.034377 21 C 3.833697 4.255644 5.605392 6.565727 6.263549 22 C 4.625151 4.657592 5.911731 7.100943 7.065902 23 N 4.108952 3.757705 4.877281 6.206018 6.418650 24 H 4.840820 4.228683 5.174298 6.607247 7.006696 25 C 5.994591 6.046735 7.279182 8.490996 8.449809 26 C 6.596309 6.903360 8.206494 9.288205 9.050550 27 C 6.083120 6.653995 8.004740 8.904052 8.458290 28 C 4.770959 5.449837 6.807827 7.611906 7.099967 29 H 4.701955 5.610156 6.944879 7.548011 6.842278 30 H 6.893686 7.583176 8.938796 9.750596 9.193662 31 H 7.677334 7.964133 9.253577 10.360008 10.135100 32 H 6.727627 6.594707 7.735293 9.045172 9.149851 33 C 3.782249 2.508531 3.044233 4.433531 5.092829 34 C 4.127751 3.097562 3.752027 4.877023 5.296260 35 C 5.495683 4.424280 4.870453 5.913309 6.414491 36 C 6.331610 5.072391 5.293246 6.444597 7.189471 37 C 6.115953 4.739074 4.822855 6.122680 7.047446 38 C 4.979395 3.597644 3.744950 5.170037 6.088563 39 H 5.199293 3.829712 3.803635 5.256726 6.292783 40 O 7.398341 5.985358 5.914353 7.181854 8.224772 41 C 8.251013 6.870061 6.814244 7.958519 8.934081 42 O 7.692773 6.422573 6.548615 7.635022 8.425374 43 H 9.128585 7.773261 7.792241 8.989385 9.950873 44 H 8.642502 7.225032 6.975808 7.981317 9.030452 45 H 6.049696 5.139692 5.632727 6.514119 6.858915 46 H 3.617646 2.937168 3.818915 4.746388 4.864417 47 H 3.169947 2.107723 2.554536 4.022386 4.734990 48 H 1.102761 2.110068 2.885368 3.314031 2.999370 6 7 8 9 10 6 C 0.000000 7 O 1.227073 0.000000 8 C 2.440603 2.771555 0.000000 9 H 3.166981 3.531605 1.097652 0.000000 10 H 3.160829 3.523209 1.097892 1.781229 0.000000 11 H 2.482271 2.289935 1.088967 1.787544 1.788545 12 H 3.247553 4.291121 2.666631 2.963012 2.520290 13 H 3.150032 4.199159 2.793536 2.596980 3.238529 14 O 4.134501 5.360544 4.817463 5.018273 4.999901 15 C 3.928931 4.918141 5.757130 6.284470 6.104278 16 C 4.273443 4.977252 6.474587 7.083773 6.921136 17 C 3.814574 4.208649 6.194404 6.896699 6.704584 18 C 2.501314 2.753984 4.889470 5.662378 5.424345 19 H 2.689412 2.842422 4.812398 5.728995 5.152849 20 H 2.690233 2.485211 5.041785 5.775794 5.696491 21 C 5.118431 5.318143 7.535670 8.239291 8.069241 22 C 6.067526 6.463876 8.432832 9.074116 8.933179 23 N 5.625842 6.267434 7.848142 8.426987 8.299543 24 H 6.352841 7.095851 8.453271 8.992967 8.846733 25 C 7.417962 7.737098 9.805367 10.443303 10.315409 26 C 7.893814 8.004306 10.322576 11.002325 10.865029 27 C 7.208164 7.129556 9.624206 10.344539 10.188414 28 C 5.837073 5.751562 8.243491 8.980928 8.807211 29 H 5.519383 5.218720 7.850491 8.617456 8.426731 30 H 7.897202 7.672940 10.277913 11.012378 10.854194 31 H 8.974428 9.061776 11.405430 12.079660 11.950279 32 H 8.205183 8.624403 10.545936 11.145124 11.033484 33 C 4.905543 5.903233 6.435641 7.037320 6.534996 34 C 5.045221 5.889075 6.512931 7.278614 6.459773 35 C 6.293168 7.113882 7.514473 8.291372 7.295055 36 C 7.204148 8.140645 8.315505 8.977857 8.089460 37 C 7.112391 8.156066 8.262291 8.791501 8.156434 38 C 6.082759 7.157125 7.397494 7.875633 7.449288 39 H 6.340997 7.462726 7.618589 7.962482 7.763731 40 O 8.383603 9.463005 9.400502 9.853681 9.255744 41 C 9.123762 10.150242 10.012608 10.539933 9.730601 42 O 8.511340 9.439089 9.476766 10.128111 9.155910 43 H 10.077235 11.084950 11.061627 11.595851 10.799754 44 H 9.376055 10.433084 10.002413 10.476319 9.634180 45 H 6.704275 7.398613 7.841717 8.698895 7.530400 46 H 4.432739 5.120665 6.032059 6.895213 6.012205 47 H 4.486495 5.532840 6.168844 6.525718 6.584336 48 H 2.126365 2.808068 4.288943 4.687273 5.085102 11 12 13 14 15 11 H 0.000000 12 H 3.674176 0.000000 13 H 3.734374 1.755524 0.000000 14 O 5.678877 2.611548 2.613635 0.000000 15 C 6.237248 4.363279 4.425944 2.673127 0.000000 16 C 6.732681 5.562039 5.544984 4.132534 1.497035 17 C 6.232725 5.840926 5.836624 4.963269 2.562032 18 C 4.815749 4.995245 5.052833 4.794290 3.029145 19 H 4.706500 4.921085 5.338535 5.059026 3.444528 20 H 4.751570 5.650262 5.535373 5.660172 4.017655 21 C 7.474905 7.280771 7.231692 6.276938 3.722025 22 C 8.512913 7.782509 7.704083 6.326716 3.683484 23 N 8.097064 6.840930 6.768609 5.120785 2.533401 24 H 8.798495 7.164123 7.126956 5.183176 2.811283 25 C 9.845655 9.172227 9.069337 7.626362 5.002956 26 C 10.220241 9.998772 9.895900 8.693961 6.051711 27 C 9.393823 9.633026 9.550108 8.672619 6.086547 28 C 8.008850 8.341071 8.285084 7.575148 5.084901 29 H 7.486280 8.274712 8.239544 7.843327 5.527310 30 H 9.950810 10.484908 10.400784 9.663904 7.110314 31 H 11.290377 11.068870 10.953082 9.696494 7.056886 32 H 10.665862 9.695927 9.579095 7.923218 5.387155 33 C 6.999310 4.629749 5.156678 2.965894 1.534491 34 C 6.976705 4.901158 5.784243 3.913744 2.544313 35 C 8.018500 5.725059 6.817555 4.831521 3.850896 36 C 8.938041 6.210170 7.213787 4.926570 4.300448 37 C 8.962561 6.004855 6.728934 4.218397 3.791595 38 C 8.079188 5.260177 5.716782 3.180213 2.542132 39 H 8.347013 5.448667 5.606564 3.029902 2.758755 40 O 10.164256 6.996222 7.676919 5.120526 5.016035 41 C 10.758210 7.621919 8.548459 6.110483 6.017099 42 O 10.126607 7.287269 8.376673 6.081849 5.656843 43 H 11.787487 8.690840 9.568064 7.079348 6.802502 44 H 10.810524 7.517628 8.521811 6.201744 6.545531 45 H 8.264272 6.248539 7.487675 5.716663 4.723999 46 H 6.351398 4.843339 5.738438 4.298301 2.728608 47 H 6.730498 4.635627 4.379675 2.466064 1.098942 48 H 4.436529 4.325948 3.669894 3.858294 2.923023 16 17 18 19 20 16 C 0.000000 17 C 1.367546 0.000000 18 C 2.486539 1.492667 0.000000 19 H 3.059834 2.163571 1.099327 0.000000 20 H 3.346663 2.162691 1.092379 1.752923 0.000000 21 C 2.259135 1.440486 2.681488 3.222568 2.935947 22 C 2.248809 2.296169 3.771066 4.311230 4.213812 23 N 1.383420 2.254167 3.667400 4.223851 4.372671 24 H 2.123625 3.207630 4.560340 5.047960 5.332481 25 C 3.620537 3.636073 5.069366 5.567458 5.380652 26 C 4.582458 4.206052 5.461443 5.905946 5.535081 27 C 4.595307 3.816555 4.789566 5.182643 4.650804 28 C 3.650119 2.623318 3.427867 3.839728 3.275129 29 H 4.213525 2.965854 3.282606 3.591179 2.847084 30 H 5.628978 4.744502 5.543477 5.873653 5.247315 31 H 5.609702 5.290686 6.543546 6.969425 6.584023 32 H 4.162251 4.464679 5.942846 6.442308 6.339915 33 C 2.490003 3.543262 4.033594 4.076730 5.110781 34 C 3.065396 3.714600 4.034306 3.710793 5.111092 35 C 4.364916 5.021768 5.363738 4.908699 6.419253 36 C 4.991672 5.903241 6.386365 6.077881 7.468579 37 C 4.659028 5.796440 6.387601 6.308809 7.470746 38 C 3.544990 4.771282 5.376400 5.481583 6.433844 39 H 3.815745 5.131076 5.775928 6.056536 6.775486 40 O 5.886545 7.086309 7.732069 7.682515 8.809341 41 C 6.824889 7.903762 8.472281 8.251714 9.561162 42 O 6.322712 7.229912 7.728584 7.364240 8.804459 43 H 7.475900 8.570307 9.260864 9.060123 10.339050 44 H 7.510276 8.574271 8.999559 8.744323 10.091606 45 H 5.082245 5.520512 5.749481 5.115257 6.744521 46 H 2.932101 3.168110 3.267091 2.757979 4.296996 47 H 2.139130 3.312830 3.852210 4.423615 4.727155 48 H 2.973757 2.729138 2.138286 3.048284 2.387552 21 22 23 24 25 21 C 0.000000 22 C 1.424559 0.000000 23 N 2.266855 1.384467 0.000000 24 H 3.230239 2.128821 1.009533 0.000000 25 C 2.469634 1.397709 2.524548 2.884972 0.000000 26 C 2.798168 2.385018 3.723624 4.228779 1.391532 27 C 2.407862 2.769630 4.133577 4.875733 2.441035 28 C 1.404727 2.438133 3.586812 4.495338 2.849230 29 H 2.168742 3.430879 4.435417 5.392613 3.936296 30 H 3.394831 3.856054 5.219179 5.957511 3.414678 31 H 3.884663 3.374003 4.644934 5.013757 2.143749 32 H 3.458165 2.171781 2.861753 2.843410 1.087011 33 C 4.537862 4.312233 3.138031 3.067142 5.494986 34 C 4.633520 4.613855 3.741970 3.807744 5.748192 35 C 5.780989 5.628736 4.805165 4.675381 6.590398 36 C 6.626287 6.223162 5.230309 4.841621 7.090041 37 C 6.557625 5.998898 4.812704 4.277522 6.881021 38 C 5.629410 5.117243 3.820466 3.377651 6.130519 39 H 5.971589 5.362904 3.990810 3.462725 6.336122 40 O 7.773801 7.074013 5.877051 5.190318 7.820892 41 C 8.564572 7.936275 6.852281 6.219064 8.640110 42 O 7.868496 7.388081 6.442419 5.957364 8.124469 43 H 9.091469 8.341139 7.323437 6.603099 8.890862 44 H 9.353829 8.810154 7.676288 7.087642 9.595240 45 H 6.196914 6.170996 5.533533 5.488243 7.068316 46 H 4.122156 4.415309 3.797197 4.127277 5.601170 47 H 4.330424 4.072865 2.801748 2.858048 5.288872 48 H 3.913332 4.621399 4.139098 4.877292 5.924287 26 27 28 29 30 26 C 0.000000 27 C 1.409238 0.000000 28 C 2.437306 1.390068 0.000000 29 H 3.423822 2.156511 1.087103 0.000000 30 H 2.159873 1.086616 2.146340 2.480031 0.000000 31 H 1.086664 2.161673 3.412799 4.309570 2.475207 32 H 2.163479 3.430245 3.936234 5.023288 4.314771 33 C 6.609638 6.771129 5.875043 6.368578 7.799382 34 C 6.696502 6.724335 5.808078 6.195975 7.675868 35 C 7.538565 7.666882 6.877292 7.292167 8.585871 36 C 8.183684 8.506410 7.815137 8.343715 9.477496 37 C 8.108001 8.540127 7.862986 8.471701 9.574656 38 C 7.379469 7.753559 6.998535 7.598373 8.813879 39 H 7.643850 8.091071 7.371313 8.010000 9.170755 40 O 9.097780 9.661046 9.080580 9.747477 10.701994 41 C 9.838231 10.362021 9.795483 10.417390 11.358201 42 O 9.208511 9.609818 9.009860 9.560144 10.555427 43 H 10.086537 10.723592 10.283676 10.971870 11.704378 44 H 10.794809 11.254942 10.605838 11.168694 12.254602 45 H 7.876964 7.912186 7.140899 7.469208 8.749095 46 H 6.368298 6.184539 5.162164 5.406155 7.067332 47 H 6.434513 6.609557 5.707029 6.221600 7.654722 48 H 6.520581 6.051981 4.814914 4.795998 6.855047 31 32 33 34 35 31 H 0.000000 32 H 2.484327 0.000000 33 C 7.550744 5.732897 0.000000 34 C 7.631344 6.091366 1.398049 0.000000 35 C 8.382030 6.804238 2.449761 1.405386 0.000000 36 C 8.962629 7.105456 2.766809 2.374299 1.381432 37 C 8.888690 6.794100 2.381967 2.747439 2.421660 38 C 8.229093 6.128561 1.409673 2.435131 2.850132 39 H 8.468927 6.249112 2.180341 3.424392 3.933952 40 O 9.794979 7.575245 3.705116 4.107816 3.572531 41 C 10.506451 8.418900 4.559477 4.548065 3.591223 42 O 9.905217 8.035655 4.125035 3.698794 2.483956 43 H 10.661492 8.556422 5.371693 5.359320 4.365145 44 H 11.502689 9.414895 5.115064 5.105774 4.151773 45 H 8.691077 7.342453 3.437068 2.180473 1.084645 46 H 7.346762 6.123692 2.148364 1.085870 2.152344 47 H 7.387317 5.524614 2.137083 3.417647 4.586498 48 H 7.571948 6.628228 4.349031 4.934664 6.328481 36 37 38 39 40 36 C 0.000000 37 C 1.392199 0.000000 38 C 2.425504 1.379599 0.000000 39 H 3.410497 2.152903 1.084527 0.000000 40 O 2.262384 1.376142 2.479749 2.800706 0.000000 41 C 2.235330 2.235903 3.588280 4.128250 1.431551 42 O 1.374793 2.262671 3.573429 4.414417 2.318002 43 H 3.049863 3.050831 4.363041 4.822144 2.070820 44 H 2.886137 2.886996 4.147809 4.611561 2.076018 45 H 2.155759 3.409315 3.934760 5.018520 4.417406 46 H 3.360446 3.833215 3.413435 4.316955 5.192531 47 H 4.752125 3.934465 2.560111 2.317269 4.965226 48 H 7.044648 6.652252 5.398486 5.415336 7.866609 41 42 43 44 45 41 C 0.000000 42 O 1.432717 0.000000 43 H 1.093916 2.071058 0.000000 44 H 1.099377 2.076314 1.806837 0.000000 45 H 4.138559 2.809305 4.823982 4.633565 0.000000 46 H 5.576053 4.613550 6.371607 6.108472 2.501772 47 H 6.146431 6.038523 6.893295 6.644720 5.553967 48 H 8.849780 8.414515 9.690729 9.265929 6.967335 46 47 48 46 H 0.000000 47 H 3.775330 0.000000 48 H 4.533239 3.174578 0.000000 Stoichiometry C22H19N3O4 Framework group C1[X(C22H19N3O4)] Deg. of freedom 138 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 1.907619 1.588471 -0.247858 2 7 0 0.453166 1.469982 -0.510954 3 6 0 -0.230971 2.556453 -0.993378 4 6 0 0.280131 3.939956 -0.626640 5 7 0 1.504036 4.006207 0.143696 6 6 0 2.326977 2.941494 0.350942 7 8 0 3.393393 3.023404 0.952403 8 6 0 1.870024 5.319578 0.654998 9 1 0 1.942510 6.041864 -0.168342 10 1 0 1.114461 5.678253 1.366226 11 1 0 2.834135 5.234813 1.154151 12 1 0 -0.534718 4.419507 -0.064728 13 1 0 0.376664 4.509260 -1.562457 14 8 0 -1.261518 2.474562 -1.648753 15 6 0 -0.137913 0.160016 -0.923497 16 6 0 0.838583 -0.939294 -0.642276 17 6 0 1.980661 -0.849328 0.104548 18 6 0 2.424692 0.461679 0.663254 19 1 0 2.060195 0.623150 1.687748 20 1 0 3.512307 0.553064 0.708362 21 6 0 2.558141 -2.167994 0.155916 22 6 0 1.692456 -3.019021 -0.589543 23 7 0 0.665916 -2.236672 -1.090438 24 1 0 -0.192576 -2.594482 -1.483019 25 6 0 1.943325 -4.385786 -0.739902 26 6 0 3.084620 -4.900963 -0.132943 27 6 0 3.959265 -4.074967 0.601005 28 6 0 3.707363 -2.715994 0.749417 29 1 0 4.387529 -2.086699 1.317886 30 1 0 4.843881 -4.510454 1.057668 31 1 0 3.305658 -5.960478 -0.229947 32 1 0 1.273996 -5.024389 -1.310673 33 6 0 -1.470506 -0.112255 -0.213055 34 6 0 -1.518247 -0.217755 1.180189 35 6 0 -2.712098 -0.512956 1.860399 36 6 0 -3.838776 -0.711294 1.086052 37 6 0 -3.796792 -0.616436 -0.302277 38 6 0 -2.634515 -0.315391 -0.981818 39 1 0 -2.625836 -0.199340 -2.060084 40 8 0 -5.044899 -0.875157 -0.820986 41 6 0 -5.919661 -0.961612 0.308906 42 8 0 -5.112765 -1.032699 1.490660 43 1 0 -6.528053 -1.867294 0.229831 44 1 0 -6.554058 -0.064770 0.351858 45 1 0 -2.748023 -0.591220 2.941621 46 1 0 -0.608791 -0.068599 1.754433 47 1 0 -0.346124 0.211987 -2.001282 48 1 0 2.445057 1.498739 -1.206601 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1735826 0.1450393 0.0876857 Standard basis: 6-31G(d) (6D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 888 primitive gaussians, 473 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2716.0684227848 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 473 RedAO= T EigKep= 3.44D-04 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-13362/179473/Gau-10091.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999772 0.001233 0.002561 -0.021160 Ang= 2.45 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1314.93949728 A.U. after 13 cycles NFock= 13 Conv=0.54D-08 -V/T= 2.0093 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 0.000524424 -0.001075078 -0.000627305 2 7 -0.001504090 0.001715966 0.000361587 3 6 0.000772671 -0.001147976 0.000866256 4 6 0.000027947 0.001377064 0.000384932 5 7 0.001180498 -0.000866719 0.000812722 6 6 -0.000368426 0.000446189 -0.000678074 7 8 0.000228983 0.000556433 0.000524441 8 6 0.000195861 0.000010057 -0.000310140 9 1 0.000028850 -0.000175878 -0.000136322 10 1 -0.000289746 0.000012771 -0.000159335 11 1 0.000091723 -0.000133250 -0.000080655 12 1 -0.000337798 -0.000409796 -0.000672962 13 1 -0.000183705 0.000078513 -0.000353334 14 8 -0.000840278 -0.000002897 0.000541921 15 6 0.000647351 -0.000544148 0.000360161 16 6 0.000591641 -0.000580400 -0.001173486 17 6 -0.001146138 0.000388406 0.000239692 18 6 0.000480008 0.000365111 0.000134476 19 1 -0.000051813 0.000043282 -0.000159958 20 1 -0.000127889 -0.000223801 -0.000111506 21 6 -0.000106604 0.000247029 0.000538310 22 6 -0.000190531 -0.000987515 -0.000861277 23 7 -0.000381982 -0.000175630 0.001501080 24 1 -0.000122656 0.000355065 -0.000434823 25 6 0.000355478 0.000153459 -0.000060941 26 6 -0.000027934 -0.000051865 -0.000004224 27 6 0.000030964 0.000083418 0.000096425 28 6 -0.000185653 0.000302320 -0.000025826 29 1 -0.000049812 -0.000062636 0.000077348 30 1 -0.000013474 0.000018239 0.000048245 31 1 0.000087432 0.000002263 -0.000031052 32 1 0.000066548 0.000020755 0.000030310 33 6 -0.000004307 0.000188237 -0.000206976 34 6 0.000035451 -0.000055494 0.000247059 35 6 -0.000155201 -0.000069274 -0.000421052 36 6 -0.000113190 0.000251225 -0.000114525 37 6 0.000317372 -0.000229992 0.000454087 38 6 0.000236590 0.000171798 -0.000736052 39 1 -0.000082037 0.000032273 -0.000042013 40 8 -0.000124803 0.000082057 0.000010402 41 6 -0.000035416 -0.000065114 -0.000009546 42 8 0.000005053 -0.000045123 0.000184705 43 1 0.000069150 0.000041188 -0.000055260 44 1 -0.000008742 -0.000042275 -0.000075318 45 1 -0.000004845 0.000032457 0.000004428 46 1 -0.000028965 0.000117509 0.000103721 47 1 0.000395179 -0.000016447 0.000079360 48 1 0.000116856 -0.000131779 -0.000059706 ------------------------------------------------------------------- Cartesian Forces: Max 0.001715966 RMS 0.000457987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000966726 RMS 0.000245719 Search for a local minimum. Step number 22 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 DE= -4.47D-04 DEPred=-4.35D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 6.49D-01 DXNew= 3.5403D+00 1.9468D+00 Trust test= 1.03D+00 RLast= 6.49D-01 DXMaxT set to 2.11D+00 ITU= 1 1 1 1 1 0 -1 1 1 0 -1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00094 0.00208 0.00610 0.00623 0.00779 Eigenvalues --- 0.00999 0.01292 0.01344 0.01468 0.01750 Eigenvalues --- 0.01783 0.01980 0.02249 0.02550 0.02671 Eigenvalues --- 0.02784 0.02803 0.02807 0.02811 0.02817 Eigenvalues --- 0.02819 0.02822 0.02834 0.02859 0.02863 Eigenvalues --- 0.02865 0.02865 0.02876 0.02895 0.03026 Eigenvalues --- 0.03059 0.03119 0.03482 0.03704 0.04094 Eigenvalues --- 0.04668 0.05488 0.05840 0.06237 0.06400 Eigenvalues --- 0.06543 0.06657 0.07354 0.07534 0.07571 Eigenvalues --- 0.07788 0.08703 0.09592 0.09975 0.11025 Eigenvalues --- 0.11776 0.12015 0.12035 0.15132 0.15892 Eigenvalues --- 0.15946 0.15979 0.15999 0.16000 0.16000 Eigenvalues --- 0.16002 0.16034 0.16322 0.16864 0.18129 Eigenvalues --- 0.19154 0.19646 0.20411 0.21982 0.22145 Eigenvalues --- 0.22409 0.22530 0.22756 0.23455 0.23580 Eigenvalues --- 0.23776 0.24305 0.24503 0.24646 0.24900 Eigenvalues --- 0.25000 0.25416 0.25804 0.26791 0.27417 Eigenvalues --- 0.28572 0.29033 0.30035 0.30499 0.31175 Eigenvalues --- 0.31658 0.31762 0.31815 0.32070 0.32113 Eigenvalues --- 0.32122 0.32142 0.32157 0.32274 0.32594 Eigenvalues --- 0.32963 0.33164 0.33254 0.33308 0.33328 Eigenvalues --- 0.33363 0.33370 0.33491 0.33615 0.34458 Eigenvalues --- 0.36240 0.37496 0.37788 0.39546 0.39707 Eigenvalues --- 0.42347 0.43819 0.45202 0.48454 0.49150 Eigenvalues --- 0.49792 0.49814 0.50962 0.50970 0.52740 Eigenvalues --- 0.52957 0.53359 0.55538 0.55793 0.56169 Eigenvalues --- 0.56792 0.56922 0.57160 0.57733 0.61173 Eigenvalues --- 0.73893 0.99935 1.00716 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-3.65512817D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.16965 -0.20406 0.10628 -0.05705 -0.01482 Iteration 1 RMS(Cart)= 0.04012132 RMS(Int)= 0.00094226 Iteration 2 RMS(Cart)= 0.00136527 RMS(Int)= 0.00028511 Iteration 3 RMS(Cart)= 0.00000138 RMS(Int)= 0.00028511 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028511 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80209 0.00064 -0.00043 0.00263 0.00173 2.80382 R2 2.90618 0.00019 0.00083 0.00073 0.00173 2.90791 R3 2.90745 0.00008 -0.00012 -0.00024 -0.00032 2.90712 R4 2.08392 -0.00009 0.00023 -0.00011 0.00012 2.08404 R5 2.59189 -0.00040 -0.00052 -0.00195 -0.00257 2.58932 R6 2.82549 -0.00096 0.00023 -0.00136 -0.00133 2.82416 R7 2.87201 0.00077 -0.00022 0.00291 0.00258 2.87459 R8 2.31308 0.00068 0.00023 0.00087 0.00110 2.31419 R9 2.73570 0.00087 -0.00035 0.00181 0.00145 2.73715 R10 2.07844 -0.00076 -0.00040 -0.00251 -0.00291 2.07553 R11 2.07799 0.00022 0.00081 0.00115 0.00195 2.07995 R12 2.57294 -0.00003 0.00025 -0.00054 -0.00014 2.57280 R13 2.75169 0.00019 -0.00017 0.00039 0.00022 2.75191 R14 2.31883 -0.00064 -0.00003 -0.00079 -0.00082 2.31801 R15 2.07426 -0.00011 0.00005 -0.00017 -0.00012 2.07414 R16 2.07472 -0.00031 0.00029 -0.00086 -0.00057 2.07415 R17 2.05785 0.00016 -0.00003 0.00049 0.00046 2.05831 R18 2.82899 0.00040 -0.00086 0.00004 -0.00065 2.82833 R19 2.89977 -0.00070 0.00015 -0.00100 -0.00085 2.89892 R20 2.07670 -0.00023 -0.00028 -0.00046 -0.00074 2.07596 R21 2.58429 -0.00070 0.00027 -0.00160 -0.00114 2.58315 R22 2.61428 0.00067 -0.00105 0.00104 -0.00001 2.61427 R23 2.82073 0.00085 -0.00027 0.00182 0.00169 2.82242 R24 2.72212 -0.00012 -0.00044 -0.00020 -0.00068 2.72144 R25 2.07743 -0.00014 -0.00002 -0.00045 -0.00047 2.07695 R26 2.06430 0.00016 -0.00008 0.00060 0.00052 2.06482 R27 2.69203 -0.00041 0.00075 -0.00001 0.00078 2.69281 R28 2.65455 -0.00020 0.00016 -0.00009 0.00007 2.65462 R29 2.61626 0.00056 -0.00086 0.00117 0.00037 2.61663 R30 2.64129 -0.00042 0.00018 -0.00062 -0.00044 2.64085 R31 1.90774 -0.00015 0.00016 -0.00037 -0.00021 1.90753 R32 2.62961 -0.00011 -0.00012 -0.00023 -0.00034 2.62927 R33 2.05415 -0.00003 0.00007 -0.00007 0.00000 2.05416 R34 2.66307 -0.00023 0.00014 -0.00010 0.00004 2.66311 R35 2.05350 -0.00007 0.00007 -0.00019 -0.00012 2.05338 R36 2.62685 -0.00013 -0.00015 -0.00040 -0.00056 2.62629 R37 2.05341 -0.00004 0.00006 -0.00008 -0.00002 2.05338 R38 2.05433 -0.00007 0.00008 -0.00013 -0.00006 2.05427 R39 2.64193 -0.00015 0.00010 -0.00025 -0.00014 2.64179 R40 2.66390 -0.00037 -0.00011 -0.00054 -0.00065 2.66324 R41 2.65579 -0.00034 -0.00005 -0.00039 -0.00045 2.65535 R42 2.05200 -0.00015 0.00006 -0.00036 -0.00030 2.05170 R43 2.61053 0.00010 0.00011 0.00006 0.00017 2.61070 R44 2.04968 -0.00003 0.00005 -0.00003 0.00002 2.04970 R45 2.63087 -0.00019 -0.00022 -0.00032 -0.00053 2.63035 R46 2.59798 0.00010 -0.00017 0.00035 0.00018 2.59816 R47 2.60706 0.00033 -0.00001 0.00044 0.00042 2.60749 R48 2.60053 0.00001 -0.00004 0.00021 0.00017 2.60071 R49 2.04946 0.00008 0.00007 0.00004 0.00010 2.04956 R50 2.70524 0.00000 0.00002 -0.00005 -0.00004 2.70520 R51 2.70744 -0.00003 0.00016 -0.00003 0.00012 2.70756 R52 2.06720 -0.00010 0.00025 -0.00022 0.00003 2.06723 R53 2.07752 -0.00006 -0.00001 -0.00017 -0.00018 2.07734 A1 1.98981 -0.00034 -0.00286 -0.00401 -0.00745 1.98236 A2 1.95649 -0.00022 0.00059 0.00281 0.00317 1.95966 A3 1.89365 0.00010 0.00058 0.00039 0.00102 1.89467 A4 1.89876 0.00070 -0.00039 0.00293 0.00312 1.90188 A5 1.85169 -0.00009 0.00179 -0.00038 0.00151 1.85319 A6 1.86656 -0.00015 0.00061 -0.00186 -0.00116 1.86540 A7 2.08102 0.00044 -0.00128 0.00209 -0.00026 2.08076 A8 2.10218 0.00009 0.00353 0.00461 0.00775 2.10993 A9 1.98207 -0.00046 -0.00282 -0.00050 -0.00223 1.97984 A10 2.05836 0.00000 0.00092 0.00066 -0.00034 2.05802 A11 2.15950 -0.00084 -0.00013 -0.00253 -0.00180 2.15770 A12 2.06376 0.00086 -0.00068 0.00271 0.00291 2.06667 A13 2.04247 -0.00020 0.00045 -0.00209 -0.00353 2.03894 A14 1.84527 0.00016 -0.00110 0.00068 0.00020 1.84547 A15 1.87073 0.00013 0.00070 0.00175 0.00295 1.87368 A16 1.91191 -0.00035 -0.00086 -0.00392 -0.00425 1.90766 A17 1.93365 0.00010 0.00169 0.00104 0.00321 1.93685 A18 1.84844 0.00021 -0.00110 0.00312 0.00185 1.85029 A19 2.16061 -0.00015 -0.00069 -0.00203 -0.00425 2.15636 A20 2.02708 0.00097 -0.00023 0.00348 0.00389 2.03098 A21 2.09435 -0.00082 0.00079 -0.00226 -0.00083 2.09352 A22 2.05320 0.00040 -0.00227 -0.00041 -0.00396 2.04923 A23 2.07895 0.00035 0.00161 0.00225 0.00449 2.08343 A24 2.15040 -0.00075 0.00059 -0.00169 -0.00046 2.14994 A25 1.92488 0.00016 -0.00059 0.00116 0.00057 1.92544 A26 1.92747 -0.00020 0.00075 -0.00096 -0.00021 1.92727 A27 1.88943 0.00004 -0.00018 -0.00048 -0.00066 1.88877 A28 1.89272 0.00007 -0.00017 0.00053 0.00035 1.89307 A29 1.91408 -0.00010 0.00052 -0.00058 -0.00006 1.91401 A30 1.91535 0.00002 -0.00032 0.00033 0.00001 1.91536 A31 1.91099 0.00033 0.00123 0.00135 0.00198 1.91297 A32 1.95090 -0.00024 -0.00096 0.00123 0.00035 1.95126 A33 1.87976 -0.00025 -0.00119 -0.00237 -0.00337 1.87639 A34 1.92751 0.00023 0.00211 -0.00023 0.00239 1.92990 A35 1.92042 0.00007 -0.00027 0.00067 0.00031 1.92073 A36 1.87331 -0.00015 -0.00104 -0.00074 -0.00190 1.87141 A37 2.21308 -0.00004 -0.00094 0.00018 -0.00092 2.21215 A38 2.14884 -0.00011 0.00096 -0.00087 0.00022 2.14905 A39 1.92074 0.00015 0.00000 0.00062 0.00063 1.92136 A40 2.10670 -0.00014 -0.00064 -0.00058 -0.00140 2.10530 A41 1.86926 0.00001 -0.00007 -0.00011 -0.00019 1.86907 A42 2.30692 0.00013 0.00074 0.00085 0.00175 2.30867 A43 1.89823 0.00010 0.00127 0.00199 0.00304 1.90126 A44 1.91014 0.00000 -0.00039 -0.00005 -0.00038 1.90976 A45 1.87318 0.00010 -0.00038 0.00130 0.00099 1.87417 A46 1.95972 -0.00012 0.00001 0.00005 -0.00007 1.95965 A47 1.96612 -0.00004 0.00042 -0.00180 -0.00113 1.96500 A48 1.85391 -0.00003 -0.00100 -0.00148 -0.00252 1.85139 A49 1.85938 0.00033 -0.00019 0.00073 0.00053 1.85991 A50 2.34642 -0.00015 0.00035 0.00027 0.00063 2.34705 A51 2.07738 -0.00018 -0.00016 -0.00101 -0.00116 2.07623 A52 1.87792 -0.00014 -0.00021 -0.00065 -0.00079 1.87713 A53 2.13104 0.00021 -0.00010 0.00063 0.00050 2.13154 A54 2.27410 -0.00006 0.00031 0.00002 0.00029 2.27439 A55 1.89673 -0.00036 0.00050 -0.00054 -0.00010 1.89663 A56 2.17063 0.00016 0.00106 0.00107 0.00203 2.17265 A57 2.17845 0.00025 0.00025 0.00147 0.00161 2.18006 A58 2.05140 0.00003 0.00004 0.00021 0.00027 2.05167 A59 2.11817 -0.00008 0.00003 -0.00064 -0.00061 2.11756 A60 2.11362 0.00005 -0.00008 0.00042 0.00034 2.11396 A61 2.11672 -0.00014 0.00006 -0.00059 -0.00052 2.11620 A62 2.08159 0.00013 -0.00005 0.00088 0.00083 2.08242 A63 2.08487 0.00001 -0.00001 -0.00029 -0.00031 2.08457 A64 2.11315 0.00000 0.00007 0.00022 0.00030 2.11345 A65 2.08202 -0.00002 -0.00004 -0.00035 -0.00039 2.08163 A66 2.08802 0.00002 -0.00004 0.00012 0.00009 2.08811 A67 2.07662 0.00009 0.00009 0.00052 0.00061 2.07723 A68 2.10247 0.00000 -0.00009 0.00000 -0.00009 2.10238 A69 2.10409 -0.00009 0.00000 -0.00052 -0.00052 2.10357 A70 2.09953 0.00037 0.00016 0.00045 0.00059 2.10012 A71 2.08308 -0.00054 -0.00012 -0.00079 -0.00092 2.08216 A72 2.09949 0.00017 0.00004 0.00029 0.00033 2.09981 A73 2.12610 -0.00002 -0.00008 -0.00003 -0.00011 2.12599 A74 2.08065 0.00000 0.00010 -0.00010 -0.00001 2.08064 A75 2.07644 0.00002 -0.00001 0.00013 0.00011 2.07655 A76 2.03945 0.00003 0.00001 0.00005 0.00005 2.03950 A77 2.12441 0.00000 0.00004 0.00017 0.00021 2.12462 A78 2.11928 -0.00003 -0.00005 -0.00021 -0.00026 2.11903 A79 2.12305 -0.00002 0.00001 -0.00009 -0.00008 2.12296 A80 2.24514 0.00000 -0.00015 -0.00009 -0.00023 2.24490 A81 1.91491 0.00002 0.00016 0.00018 0.00032 1.91522 A82 2.13113 -0.00007 0.00002 0.00006 0.00008 2.13121 A83 1.91317 0.00009 0.00013 0.00006 0.00016 1.91333 A84 2.23884 -0.00002 -0.00014 -0.00013 -0.00025 2.23859 A85 2.04708 -0.00010 0.00000 -0.00026 -0.00026 2.04682 A86 2.11785 0.00003 -0.00001 -0.00003 -0.00004 2.11781 A87 2.11743 0.00007 0.00000 0.00031 0.00031 2.11774 A88 1.84217 -0.00011 0.00052 -0.00034 0.00013 1.84230 A89 1.88586 0.00009 0.00017 0.00032 0.00044 1.88630 A90 1.91006 -0.00002 -0.00002 0.00008 0.00007 1.91013 A91 1.91153 -0.00004 0.00009 -0.00023 -0.00013 1.91141 A92 1.90898 -0.00001 -0.00008 0.00016 0.00009 1.90906 A93 1.91053 -0.00005 0.00002 -0.00051 -0.00048 1.91006 A94 1.93616 0.00002 -0.00018 0.00019 0.00002 1.93618 A95 1.84164 -0.00010 0.00053 -0.00044 0.00004 1.84168 D1 0.67436 -0.00026 0.01898 0.00715 0.02577 0.70013 D2 -3.00205 -0.00025 0.01632 0.01997 0.03624 -2.96581 D3 2.84126 0.00025 0.01662 0.01021 0.02664 2.86791 D4 -0.83515 0.00025 0.01396 0.02303 0.03711 -0.79804 D5 -1.38460 -0.00001 0.01807 0.00983 0.02775 -1.35685 D6 1.22217 0.00000 0.01541 0.02266 0.03822 1.26039 D7 -0.39756 0.00016 -0.02253 -0.01259 -0.03478 -0.43235 D8 2.78121 0.00008 -0.01987 -0.01679 -0.03650 2.74471 D9 -2.59517 0.00015 -0.02080 -0.01565 -0.03591 -2.63108 D10 0.58361 0.00007 -0.01814 -0.01986 -0.03763 0.54597 D11 1.68532 0.00003 -0.02224 -0.01470 -0.03683 1.64849 D12 -1.41910 -0.00005 -0.01958 -0.01890 -0.03855 -1.45764 D13 0.89412 -0.00019 -0.00157 -0.00793 -0.00967 0.88446 D14 -1.25257 -0.00010 -0.00215 -0.00924 -0.01128 -1.26386 D15 3.02588 -0.00012 -0.00055 -0.00817 -0.00866 3.01723 D16 3.11092 -0.00026 -0.00520 -0.00887 -0.01468 3.09624 D17 0.96422 -0.00017 -0.00577 -0.01018 -0.01629 0.94792 D18 -1.04051 -0.00019 -0.00418 -0.00911 -0.01367 -1.05418 D19 -1.17926 -0.00010 -0.00298 -0.00884 -0.01199 -1.19125 D20 2.95723 -0.00001 -0.00355 -0.01014 -0.01361 2.94362 D21 0.95250 -0.00002 -0.00196 -0.00907 -0.01098 0.94152 D22 -0.50634 0.00038 0.00793 0.02201 0.03036 -0.47598 D23 2.69640 0.00003 0.00696 0.00543 0.01258 2.70898 D24 3.13520 0.00024 0.00867 0.00858 0.01774 -3.13025 D25 0.05475 -0.00011 0.00770 -0.00800 -0.00003 0.05472 D26 0.26865 -0.00012 -0.01603 -0.02232 -0.03866 0.22998 D27 2.41025 0.00024 -0.01311 -0.02083 -0.03399 2.37627 D28 -1.81930 -0.00024 -0.01570 -0.02250 -0.03817 -1.85747 D29 2.90361 0.00014 -0.01826 -0.00953 -0.02841 2.87520 D30 -1.23797 0.00049 -0.01535 -0.00804 -0.02373 -1.26170 D31 0.81566 0.00001 -0.01794 -0.00971 -0.02792 0.78775 D32 0.06233 -0.00047 -0.03121 -0.04559 -0.07678 -0.01445 D33 -2.07153 0.00000 -0.02953 -0.03965 -0.06914 -2.14066 D34 2.24550 -0.00037 -0.02809 -0.04426 -0.07260 2.17290 D35 -3.13698 -0.00019 -0.03024 -0.03012 -0.06012 3.08608 D36 1.01235 0.00027 -0.02855 -0.02419 -0.05247 0.95987 D37 -0.95381 -0.00009 -0.02711 -0.02879 -0.05594 -1.00975 D38 0.20639 0.00025 0.02827 0.04107 0.06909 0.27548 D39 -2.98684 0.00010 0.02445 0.02289 0.04723 -2.93961 D40 2.30534 0.00004 0.02644 0.03737 0.06351 2.36885 D41 -0.88789 -0.00011 0.02261 0.01918 0.04165 -0.84624 D42 -1.94489 0.00014 0.02557 0.03942 0.06508 -1.87981 D43 1.14507 0.00000 0.02175 0.02124 0.04322 1.18829 D44 -0.02299 -0.00003 -0.00110 -0.01150 -0.01249 -0.03548 D45 3.07978 0.00008 -0.00387 -0.00702 -0.01059 3.06919 D46 -3.11106 0.00007 0.00288 0.00720 0.00999 -3.10107 D47 -0.00829 0.00018 0.00010 0.01168 0.01189 0.00360 D48 -0.98435 -0.00004 0.01678 -0.00303 0.01375 -0.97060 D49 1.10740 0.00003 0.01667 -0.00225 0.01442 1.12183 D50 -3.07851 -0.00004 0.01662 -0.00271 0.01390 -3.06461 D51 2.10770 -0.00016 0.01309 -0.02048 -0.00739 2.10030 D52 -2.08373 -0.00009 0.01298 -0.01970 -0.00672 -2.09045 D53 0.01354 -0.00017 0.01292 -0.02017 -0.00724 0.00629 D54 0.20954 0.00004 0.00934 0.00991 0.01915 0.22869 D55 -2.97078 -0.00004 0.00926 0.00717 0.01645 -2.95434 D56 -1.94592 -0.00003 0.00832 0.00759 0.01573 -1.93018 D57 1.15695 -0.00011 0.00823 0.00485 0.01303 1.16998 D58 2.27232 -0.00003 0.00847 0.00823 0.01642 2.28874 D59 -0.90800 -0.00010 0.00838 0.00549 0.01372 -0.89428 D60 -1.07350 -0.00042 -0.00554 -0.00698 -0.01232 -1.08582 D61 2.11821 -0.00046 -0.00690 -0.00569 -0.01238 2.10583 D62 1.05865 -0.00001 -0.00312 -0.00456 -0.00784 1.05082 D63 -2.03282 -0.00005 -0.00448 -0.00327 -0.00790 -2.04072 D64 -3.13100 0.00012 -0.00287 -0.00434 -0.00726 -3.13826 D65 0.06072 0.00008 -0.00423 -0.00304 -0.00732 0.05340 D66 -0.07625 0.00004 0.00185 0.00344 0.00536 -0.07089 D67 3.08910 -0.00007 0.00084 -0.00261 -0.00171 3.08739 D68 3.09987 0.00012 0.00190 0.00591 0.00777 3.10764 D69 -0.01797 0.00000 0.00089 -0.00015 0.00071 -0.01726 D70 -3.07395 0.00004 -0.00094 0.00172 0.00072 -3.07323 D71 -0.21156 0.00027 0.00497 0.00919 0.01412 -0.19744 D72 0.03463 -0.00002 -0.00103 -0.00062 -0.00162 0.03301 D73 2.89702 0.00020 0.00488 0.00686 0.01179 2.90881 D74 -0.48536 -0.00006 -0.00611 -0.00494 -0.01097 -0.49633 D75 1.63126 -0.00008 -0.00574 -0.00360 -0.00942 1.62184 D76 -2.55969 -0.00023 -0.00673 -0.00677 -0.01353 -2.57322 D77 2.62560 0.00008 -0.00483 0.00285 -0.00190 2.62370 D78 -1.54097 0.00006 -0.00446 0.00419 -0.00034 -1.54131 D79 0.55127 -0.00010 -0.00546 0.00102 -0.00445 0.54682 D80 -0.00476 0.00001 -0.00040 0.00081 0.00043 -0.00433 D81 3.13723 0.00000 -0.00038 -0.00015 -0.00052 3.13671 D82 -3.11879 -0.00012 -0.00154 -0.00618 -0.00771 -3.12651 D83 0.02320 -0.00013 -0.00152 -0.00715 -0.00867 0.01453 D84 0.02542 -0.00002 -0.00022 -0.00119 -0.00141 0.02401 D85 -3.13108 0.00000 -0.00025 -0.00104 -0.00129 -3.13237 D86 -3.11650 -0.00001 -0.00024 -0.00040 -0.00063 -3.11713 D87 0.01019 0.00000 -0.00027 -0.00025 -0.00052 0.00967 D88 3.13161 -0.00002 0.00027 0.00020 0.00047 3.13208 D89 -0.00748 0.00004 0.00017 0.00232 0.00250 -0.00498 D90 -0.00955 -0.00003 0.00029 -0.00085 -0.00057 -0.01012 D91 3.13456 0.00004 0.00020 0.00126 0.00145 3.13601 D92 -0.03674 0.00003 0.00075 0.00115 0.00188 -0.03486 D93 -2.89758 -0.00017 -0.00539 -0.00628 -0.01168 -2.90926 D94 3.12141 0.00002 0.00078 0.00098 0.00175 3.12316 D95 0.26057 -0.00019 -0.00535 -0.00646 -0.01181 0.24876 D96 -0.00272 0.00002 0.00006 0.00104 0.00110 -0.00162 D97 3.14052 -0.00002 0.00014 -0.00054 -0.00040 3.14013 D98 3.12024 0.00004 0.00002 0.00122 0.00124 3.12148 D99 -0.01970 -0.00001 0.00010 -0.00036 -0.00026 -0.01996 D100 -0.00521 -0.00002 0.00013 -0.00075 -0.00063 -0.00584 D101 3.13922 -0.00003 0.00006 -0.00104 -0.00098 3.13824 D102 3.13473 0.00002 0.00004 0.00082 0.00086 3.13560 D103 -0.00402 0.00001 -0.00002 0.00053 0.00051 -0.00351 D104 0.00572 -0.00001 -0.00010 -0.00034 -0.00044 0.00528 D105 -3.13648 -0.00002 -0.00018 -0.00054 -0.00071 -3.13720 D106 -3.13872 0.00000 -0.00003 -0.00005 -0.00008 -3.13880 D107 0.00226 -0.00001 -0.00011 -0.00025 -0.00036 0.00191 D108 0.00193 0.00003 -0.00011 0.00116 0.00105 0.00298 D109 3.14101 -0.00003 -0.00002 -0.00096 -0.00098 3.14004 D110 -3.13905 0.00004 -0.00003 0.00135 0.00132 -3.13772 D111 0.00003 -0.00002 0.00006 -0.00076 -0.00070 -0.00067 D112 -3.10185 0.00005 -0.00083 0.00186 0.00103 -3.10082 D113 0.03892 0.00002 -0.00097 0.00018 -0.00078 0.03814 D114 -0.01086 0.00007 0.00054 0.00052 0.00106 -0.00980 D115 3.12991 0.00004 0.00041 -0.00116 -0.00075 3.12916 D116 3.09185 0.00003 0.00072 -0.00050 0.00023 3.09208 D117 -0.09286 0.00005 0.00069 -0.00002 0.00067 -0.09219 D118 0.00038 -0.00002 -0.00064 0.00080 0.00016 0.00054 D119 3.09885 0.00000 -0.00067 0.00127 0.00060 3.09946 D120 0.01338 -0.00007 -0.00012 -0.00147 -0.00159 0.01180 D121 -3.13802 -0.00002 -0.00012 -0.00087 -0.00099 -3.13901 D122 -3.12739 -0.00004 0.00002 0.00020 0.00022 -3.12717 D123 0.00439 0.00001 0.00002 0.00080 0.00082 0.00521 D124 -0.00590 0.00002 -0.00019 0.00113 0.00095 -0.00495 D125 3.11924 0.00003 0.00088 0.00036 0.00124 3.12048 D126 -3.13771 -0.00002 -0.00019 0.00053 0.00035 -3.13736 D127 -0.01258 -0.00002 0.00088 -0.00024 0.00065 -0.01193 D128 -0.00434 0.00002 0.00007 0.00017 0.00023 -0.00410 D129 3.12799 -0.00001 0.00084 -0.00121 -0.00037 3.12763 D130 -3.13227 0.00002 -0.00082 0.00081 -0.00001 -3.13228 D131 0.00005 -0.00001 -0.00004 -0.00057 -0.00061 -0.00055 D132 3.02473 0.00001 0.00225 0.00062 0.00288 3.02761 D133 -0.13174 0.00001 0.00321 -0.00008 0.00314 -0.12860 D134 0.00708 -0.00002 0.00035 -0.00114 -0.00080 0.00629 D135 -3.09140 -0.00004 0.00038 -0.00161 -0.00123 -3.09263 D136 -3.12339 0.00001 -0.00059 0.00051 -0.00008 -3.12348 D137 0.06131 -0.00001 -0.00056 0.00005 -0.00051 0.06080 D138 0.13178 0.00001 -0.00315 0.00097 -0.00219 0.12959 D139 -3.01980 -0.00003 -0.00231 -0.00052 -0.00284 -3.02264 D140 -0.21220 -0.00001 0.00517 -0.00106 0.00410 -0.20810 D141 -2.28943 -0.00005 0.00518 -0.00149 0.00370 -2.28573 D142 1.86774 -0.00004 0.00535 -0.00163 0.00371 1.87146 D143 0.21220 0.00001 -0.00518 0.00071 -0.00447 0.20773 D144 2.29012 0.00003 -0.00515 0.00109 -0.00407 2.28604 D145 -1.86837 0.00002 -0.00541 0.00110 -0.00430 -1.87267 Item Value Threshold Converged? Maximum Force 0.000967 0.000450 NO RMS Force 0.000246 0.000300 YES Maximum Displacement 0.265767 0.001800 NO RMS Displacement 0.040184 0.001200 NO Predicted change in Energy=-7.662671D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.369035 -0.469893 0.052565 2 7 0 0.096725 0.124719 1.384369 3 6 0 0.667736 1.327109 1.709441 4 6 0 1.983006 1.695137 1.039684 5 7 0 2.540057 0.727202 0.117315 6 6 0 1.828825 -0.308715 -0.406721 7 8 0 2.285083 -1.081078 -1.243340 8 6 0 3.910176 0.961635 -0.316829 9 1 0 4.004303 1.962272 -0.757927 10 1 0 4.599190 0.890831 0.534614 11 1 0 4.165486 0.207786 -1.060409 12 1 0 2.695289 1.869052 1.857436 13 1 0 1.840081 2.669967 0.549040 14 8 0 0.200660 2.097501 2.538908 15 6 0 -1.197691 -0.127968 2.087293 16 6 0 -1.922951 -1.251691 1.415487 17 6 0 -1.409438 -2.122079 0.495016 18 6 0 -0.013695 -1.958557 -0.010833 19 1 0 0.711217 -2.547271 0.568725 20 1 0 0.096680 -2.280032 -1.049275 21 6 0 -2.446781 -3.072060 0.186113 22 6 0 -3.576777 -2.710697 0.975466 23 7 0 -3.237654 -1.578114 1.696259 24 1 0 -3.764385 -1.209416 2.474427 25 6 0 -4.772798 -3.432412 0.935373 26 6 0 -4.832142 -4.533068 0.086317 27 6 0 -3.729462 -4.902706 -0.709592 28 6 0 -2.541367 -4.182828 -0.668648 29 1 0 -1.695990 -4.476999 -1.285519 30 1 0 -3.812514 -5.765825 -1.364448 31 1 0 -5.747298 -5.116643 0.035011 32 1 0 -5.626469 -3.145890 1.544263 33 6 0 -0.987275 -0.435389 3.575415 34 6 0 -0.254633 -1.559682 3.967251 35 6 0 -0.083483 -1.897518 5.320403 36 6 0 -0.686510 -1.073050 6.250573 37 6 0 -1.424058 0.043418 5.867213 38 6 0 -1.591060 0.392723 4.542823 39 1 0 -2.130385 1.290146 4.259845 40 8 0 -1.925355 0.672064 6.984139 41 6 0 -1.326531 0.005972 8.100837 42 8 0 -0.695869 -1.187570 7.620650 43 1 0 -2.102116 -0.259476 8.825194 44 1 0 -0.570692 0.660992 8.556990 45 1 0 0.487208 -2.768825 5.623073 46 1 0 0.193205 -2.191814 3.206581 47 1 0 -1.792261 0.793769 2.026451 48 1 0 -0.248526 0.051736 -0.697598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.483717 0.000000 3 C 2.462454 1.370207 0.000000 4 C 2.875181 2.478523 1.521169 0.000000 5 N 2.480034 2.817496 2.529889 1.448437 0.000000 6 C 1.538802 2.529039 2.915852 2.476143 1.361466 7 O 2.392522 3.625977 4.139335 3.607051 2.277338 8 C 3.837370 4.258745 3.840932 2.468226 1.456251 9 H 4.448315 4.820291 4.198097 2.718163 2.106054 10 H 4.469693 4.645558 4.126365 2.783240 2.107354 11 H 4.013852 4.747489 4.599914 3.374288 2.073366 12 H 3.760277 3.165284 2.103943 1.098322 2.087088 13 H 3.502740 3.196147 2.127015 1.100660 2.109666 14 O 3.577956 2.288151 1.224614 2.363542 3.635191 15 C 2.590687 1.494479 2.395797 3.812877 4.310788 16 C 2.778841 2.444292 3.667190 4.907293 5.051703 17 C 2.467478 2.847381 4.205518 5.135804 4.884626 18 C 1.538382 2.509744 3.770848 4.294168 3.708284 19 H 2.167719 2.860490 4.039052 4.453905 3.777644 20 H 2.136547 3.421323 4.576908 4.870723 4.046539 21 C 3.836394 4.257304 5.601199 6.563365 6.269583 22 C 4.630592 4.658477 5.904109 7.094131 7.069034 23 N 4.115590 3.756993 4.867501 6.196818 6.417904 24 H 4.847418 4.228039 5.163609 6.597531 7.003746 25 C 5.999526 6.047068 7.269914 8.481953 8.452778 26 C 6.600209 6.904611 8.199078 9.281470 9.056529 27 C 6.085095 6.655778 7.999854 8.900774 8.466788 28 C 4.772470 5.452464 6.805370 7.611755 7.109641 29 H 4.702307 5.614084 6.945838 7.552274 6.855345 30 H 6.894938 7.585292 8.934828 9.748531 9.203813 31 H 7.681283 7.965252 9.245449 10.352165 10.140885 32 H 6.732918 6.593739 7.723472 9.032954 9.150364 33 C 3.775081 2.507879 3.054066 4.448780 5.074657 34 C 4.111127 3.103536 3.779158 4.916455 5.278460 35 C 5.476586 4.428801 4.899142 5.958364 6.390950 36 C 6.316111 5.072282 5.311932 6.476306 7.160202 37 C 6.106455 4.734477 4.828097 6.135250 7.017342 38 C 4.974785 3.591138 3.742097 5.171287 6.063260 39 H 5.200580 3.819241 3.786213 5.239603 6.268212 40 O 7.390196 5.978781 5.914021 7.187386 8.191228 41 C 8.238693 6.866636 6.824401 7.979110 8.899848 42 O 7.676260 6.421954 6.566994 7.667821 8.392711 43 H 9.116462 7.768422 7.798928 9.006825 9.917180 44 H 8.630598 7.223540 6.990447 8.006293 8.994957 45 H 6.027405 5.147007 5.667961 6.570527 6.837380 46 H 3.597741 2.948913 3.853496 4.796584 4.855094 47 H 3.188144 2.104321 2.537033 4.004849 4.734787 48 H 1.102825 2.111661 2.874013 3.270879 2.982706 6 7 8 9 10 6 C 0.000000 7 O 1.226640 0.000000 8 C 2.440060 2.769842 0.000000 9 H 3.164402 3.528927 1.097589 0.000000 10 H 3.162270 3.522022 1.097593 1.781163 0.000000 11 H 2.480739 2.287039 1.089212 1.787652 1.788504 12 H 3.258809 4.299575 2.650808 2.926146 2.516270 13 H 3.128283 4.181028 2.820181 2.625424 3.283020 14 O 4.137334 5.362237 4.817254 5.035386 4.982000 15 C 3.925886 4.912357 5.749552 6.286902 6.087085 16 C 4.276151 4.980564 6.474959 7.084182 6.921319 17 C 3.819393 4.213674 6.202151 6.896404 6.721816 18 C 2.504712 2.751985 4.900808 5.663511 5.449333 19 H 2.685456 2.812535 4.830110 5.739373 5.190187 20 H 2.701720 2.502850 5.058422 5.775080 5.730242 21 C 5.125264 5.328966 7.545498 8.237245 8.091456 22 C 6.074578 6.476123 8.438633 9.072711 8.944932 23 N 5.630551 6.276059 7.848205 8.426346 8.298267 24 H 6.355806 7.101712 8.450057 8.992232 8.838739 25 C 7.425640 7.751725 9.811712 10.440661 10.328853 26 C 7.902956 8.021166 10.333557 10.999316 10.888970 27 C 7.217411 7.145941 9.638922 10.341247 10.221524 28 C 5.846018 5.765912 8.259036 8.978643 8.841799 29 H 5.529122 5.232877 7.870591 8.616027 8.470878 30 H 7.907085 7.690397 10.295444 11.008814 10.893772 31 H 8.983815 9.079599 11.416482 12.076155 11.974521 32 H 8.212022 8.638682 10.549077 11.142045 11.039865 33 C 4.878922 5.860515 6.409857 7.031535 6.497224 34 C 5.003734 5.816312 6.485062 7.271177 6.430211 35 C 6.243491 7.025625 7.476795 8.279739 7.253006 36 C 7.157561 8.061585 8.270443 8.963034 8.029174 37 C 7.075838 8.098282 8.218245 8.777333 8.089143 38 C 6.056865 7.118725 7.362301 7.865718 7.391417 39 H 6.325230 7.443393 7.585660 7.953879 7.702206 40 O 8.347492 9.407056 9.351012 9.836924 9.176815 41 C 9.079309 10.076660 9.959593 10.522481 9.651160 42 O 8.460801 9.352418 9.425407 10.110078 9.086765 43 H 10.034091 11.013533 11.009785 11.578460 10.722147 44 H 9.329852 10.355517 9.945514 10.459044 9.546677 45 H 6.649098 7.295785 7.804838 8.687371 7.496259 46 H 4.390589 5.040980 6.014527 6.891896 6.004566 47 H 4.499784 5.552595 6.167409 6.535925 6.563966 48 H 2.128361 2.828476 4.274074 4.662655 5.071763 11 12 13 14 15 11 H 0.000000 12 H 3.665392 0.000000 13 H 3.749690 1.756344 0.000000 14 O 5.678552 2.596107 2.641022 0.000000 15 C 6.227715 4.381349 4.407122 2.666844 0.000000 16 C 6.732696 5.591287 5.503685 4.121758 1.496689 17 C 6.239182 5.885074 5.790165 4.957295 2.560598 18 C 4.822883 5.047733 5.017288 4.795700 3.025729 19 H 4.709181 5.010112 5.338005 5.071114 3.435550 20 H 4.769124 5.693561 5.486033 5.661155 4.018064 21 C 7.485538 7.324533 7.174941 6.266494 3.720536 22 C 8.520855 7.816060 7.646944 6.311273 3.683300 23 N 8.099083 6.863581 6.719055 5.103157 2.533235 24 H 8.796953 7.182272 7.082850 5.163472 2.811995 25 C 9.855309 9.204784 9.006579 7.608322 5.002765 26 C 10.234646 10.039234 9.829364 8.678062 6.051284 27 C 9.411184 9.681103 9.484163 8.660341 6.085273 28 C 8.025761 8.392193 8.224394 7.566351 5.083558 29 H 7.506982 8.332698 8.182209 7.838851 5.526141 30 H 9.971206 10.536763 10.333240 9.652650 7.108955 31 H 11.305431 11.108485 10.884110 9.679441 7.056745 32 H 10.673042 9.721079 9.516514 7.901766 5.386725 33 C 6.960997 4.671529 5.176498 2.983466 1.534044 34 C 6.923783 4.990950 5.827687 3.952524 2.544289 35 C 7.949893 5.822437 6.879530 4.876231 3.850424 36 C 8.867517 6.276319 7.273329 4.961443 4.299695 37 C 8.902918 6.031606 6.770253 4.235159 3.790568 38 C 8.035436 5.269121 5.736625 3.183112 2.540764 39 H 8.313519 5.421608 5.607011 3.007859 2.756981 40 O 10.100923 7.004729 7.718849 5.129512 5.014843 41 C 10.683230 7.656772 8.611268 6.135296 6.016415 42 O 10.046918 7.352382 8.445075 6.117152 5.656201 43 H 11.714364 8.723267 9.623787 7.097571 6.799602 44 H 10.729918 7.550502 8.600877 6.235050 6.547715 45 H 8.188948 6.369109 7.560195 5.768476 4.723849 46 H 6.304308 4.956940 5.780281 4.340976 2.728893 47 H 6.735490 4.617673 4.347042 2.435994 1.098551 48 H 4.431646 4.300800 3.573727 3.855113 2.947681 16 17 18 19 20 16 C 0.000000 17 C 1.366945 0.000000 18 C 2.485820 1.493560 0.000000 19 H 3.055221 2.164116 1.099077 0.000000 20 H 3.348350 2.162909 1.092654 1.751284 0.000000 21 C 2.258207 1.440126 2.683017 3.224089 2.936441 22 C 2.248880 2.296663 3.772805 4.310342 4.216555 23 N 1.383412 2.254165 3.667807 4.219500 4.375892 24 H 2.124622 3.208862 4.561293 5.045054 5.335777 25 C 3.620454 3.636355 5.071155 5.567076 5.383180 26 C 4.582305 4.206519 5.463971 5.908040 5.537059 27 C 4.594491 3.816474 4.791993 5.186694 4.651146 28 C 3.649331 2.623368 3.430631 3.845184 3.274874 29 H 4.213022 2.966153 3.285954 3.599545 2.845372 30 H 5.628134 4.744392 5.546043 5.878809 5.247083 31 H 5.609741 5.291129 6.545977 6.971294 6.585903 32 H 4.161805 4.464578 5.944015 6.440208 6.342758 33 C 2.491411 3.537232 4.016102 4.047852 5.095628 34 C 3.064252 3.702200 4.005285 3.668539 5.080144 35 C 4.364528 5.009286 5.332042 4.861294 6.383697 36 C 4.993871 5.894872 6.359402 6.034100 7.440294 37 C 4.663053 5.792244 6.367766 6.272563 7.453111 38 C 3.548870 4.768853 5.362124 5.453210 6.423678 39 H 3.820254 5.131957 5.768287 6.035299 6.774419 40 O 5.891581 7.083935 7.713899 7.646775 8.794273 41 C 6.828714 7.898354 8.448793 8.210005 9.538129 42 O 6.325653 7.221990 7.700604 7.318355 8.774349 43 H 7.477991 8.563934 9.237085 9.017657 10.316128 44 H 7.515852 8.569972 8.976629 8.703369 10.068533 45 H 5.080782 5.505681 5.713873 5.064159 6.701617 46 H 2.927450 3.150542 3.232486 2.711636 4.257865 47 H 2.138752 3.315723 3.858642 4.422094 4.740932 48 H 2.994619 2.737794 2.137304 3.046230 2.383272 21 22 23 24 25 21 C 0.000000 22 C 1.424975 0.000000 23 N 2.266693 1.384664 0.000000 24 H 3.231393 2.129771 1.009420 0.000000 25 C 2.470142 1.397478 2.524686 2.885706 0.000000 26 C 2.799009 2.384861 3.723716 4.229638 1.391352 27 C 2.408074 2.769049 4.133147 4.876431 2.440537 28 C 1.404766 2.437694 3.586382 4.496206 2.848735 29 H 2.168696 3.430632 4.435230 5.393751 3.935768 30 H 3.394972 3.855460 5.218746 5.958199 3.414108 31 H 3.885430 3.374046 4.645346 5.014889 2.144046 32 H 3.458387 2.171211 2.861374 2.842972 1.087013 33 C 4.535368 4.317672 3.146626 3.086038 5.502923 34 C 4.624911 4.616520 3.749154 3.830087 5.754409 35 C 5.772838 5.634079 4.815105 4.703414 6.601066 36 C 6.623614 6.233962 5.244540 4.873519 7.107439 37 C 6.559501 6.012366 4.828597 4.307867 6.900616 38 C 5.631864 5.128384 3.833848 3.401243 6.145634 39 H 5.976976 5.374565 4.003116 3.479294 6.351144 40 O 7.778400 7.090446 5.894667 5.221063 7.844886 41 C 8.565752 7.950775 6.868795 6.251143 8.662744 42 O 7.866977 7.401217 6.458452 5.991650 8.145772 43 H 9.091927 8.354720 7.338254 6.633081 8.913436 44 H 9.355585 8.825211 7.693888 7.120090 9.617833 45 H 6.185530 6.174108 5.541864 5.515593 7.076902 46 H 4.107016 4.411336 3.798486 4.142906 5.599880 47 H 4.331266 4.070669 2.797144 2.846525 5.285325 48 H 3.920634 4.637611 4.161952 4.900358 5.939269 26 27 28 29 30 26 C 0.000000 27 C 1.409257 0.000000 28 C 2.437271 1.389773 0.000000 29 H 3.423525 2.155905 1.087073 0.000000 30 H 2.159640 1.086604 2.146120 2.479309 0.000000 31 H 1.086601 2.161450 3.412498 4.308833 2.474533 32 H 2.163522 3.430000 3.935743 5.022766 4.314521 33 C 6.614211 6.770361 5.871164 6.361256 7.797292 34 C 6.697482 6.717373 5.796689 6.178984 7.666627 35 C 7.542648 7.660624 6.865316 7.272697 8.576521 36 C 8.194879 8.507039 7.809406 8.330582 9.475367 37 C 8.122686 8.545957 7.863015 8.465795 9.578567 38 C 7.391108 7.759006 6.999869 7.595707 8.818073 39 H 7.656870 8.099615 7.376476 8.012473 9.178723 40 O 9.117168 9.670902 9.083754 9.744368 10.710121 41 C 9.855188 10.367876 9.794168 10.408517 11.361574 42 O 9.223193 9.612380 9.004992 9.546750 10.554898 43 H 10.103693 10.729398 10.281958 10.962617 11.707867 44 H 10.811592 11.260644 10.604647 11.159760 12.257582 45 H 7.878052 7.901671 7.124424 7.443982 8.734705 46 H 6.361731 6.170304 5.143871 5.382387 7.050790 47 H 6.432743 6.609727 5.708873 6.225705 7.655578 48 H 6.530274 6.055043 4.815546 4.790641 6.854977 31 32 33 34 35 31 H 0.000000 32 H 2.485218 0.000000 33 C 7.556879 5.744085 0.000000 34 C 7.634386 6.102749 1.397975 0.000000 35 C 8.389096 6.822196 2.449417 1.405149 0.000000 36 C 8.977495 7.130863 2.766503 2.374212 1.381522 37 C 8.906807 6.820545 2.381674 2.747242 2.421440 38 C 8.243045 6.147980 1.409327 2.434996 2.850021 39 H 8.483998 6.267009 2.180050 3.424263 3.933928 40 O 9.818694 7.607053 3.704841 4.107751 3.572570 41 C 10.528149 8.450583 4.559533 4.548271 3.591553 42 O 9.924538 8.066492 4.124877 3.698713 2.483984 43 H 10.683947 8.588620 5.369729 5.357549 4.363670 44 H 11.523994 9.446246 5.117781 5.108522 4.154376 45 H 8.695272 7.359070 3.436848 2.180390 1.084654 46 H 7.341870 6.127166 2.148162 1.085711 2.152072 47 H 7.385195 5.518565 2.134976 3.416100 4.584001 48 H 7.581909 6.646278 4.363677 4.935334 6.327967 36 37 38 39 40 36 C 0.000000 37 C 1.391920 0.000000 38 C 2.425512 1.379823 0.000000 39 H 3.410640 2.153337 1.084581 0.000000 40 O 2.262362 1.376234 2.479881 2.801043 0.000000 41 C 2.235485 2.236066 3.588735 4.128984 1.431532 42 O 1.374887 2.262771 3.573753 4.414966 2.318409 43 H 3.048691 3.049781 4.361794 4.821260 2.070868 44 H 2.887885 2.888691 4.150501 4.614535 2.075836 45 H 2.155695 3.408995 3.934656 5.018509 4.417315 46 H 3.360270 3.832853 3.413059 4.316536 5.192306 47 H 4.748779 3.930655 2.556061 2.312740 4.960967 48 H 7.052237 6.669233 5.420394 5.445300 7.887055 41 42 43 44 45 41 C 0.000000 42 O 1.432780 0.000000 43 H 1.093933 2.071187 0.000000 44 H 1.099281 2.075954 1.806780 0.000000 45 H 4.138654 2.808976 4.822344 4.635802 0.000000 46 H 5.576164 4.613346 6.369556 6.111377 2.501762 47 H 6.142939 6.035133 6.886817 6.645134 5.551913 48 H 8.864347 8.421949 9.706503 9.280214 6.960442 46 47 48 46 H 0.000000 47 H 3.774717 0.000000 48 H 4.524517 3.217790 0.000000 Stoichiometry C22H19N3O4 Framework group C1[X(C22H19N3O4)] Deg. of freedom 138 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 1.853005 1.649622 -0.227531 2 7 0 0.410180 1.480404 -0.529260 3 6 0 -0.293909 2.537136 -1.044084 4 6 0 0.187036 3.941958 -0.713749 5 7 0 1.350906 4.050077 0.141637 6 6 0 2.195318 3.013300 0.397862 7 8 0 3.219122 3.130014 1.063331 8 6 0 1.648885 5.376487 0.663661 9 1 0 1.749046 6.096194 -0.158952 10 1 0 0.843506 5.716800 1.327183 11 1 0 2.584454 5.321725 1.218724 12 1 0 -0.664222 4.443046 -0.233560 13 1 0 0.349236 4.466257 -1.667822 14 8 0 -1.309993 2.412085 -1.716107 15 6 0 -0.139198 0.149136 -0.928479 16 6 0 0.873474 -0.916642 -0.647963 17 6 0 2.006056 -0.790290 0.106909 18 6 0 2.393661 0.532635 0.681672 19 1 0 2.008428 0.672899 1.701422 20 1 0 3.476817 0.660628 0.747126 21 6 0 2.628808 -2.087874 0.156103 22 6 0 1.799050 -2.965657 -0.599907 23 7 0 0.748365 -2.217102 -1.102917 24 1 0 -0.090669 -2.601204 -1.512082 25 6 0 2.099474 -4.321474 -0.756276 26 6 0 3.253605 -4.799724 -0.143806 27 6 0 4.092986 -3.947206 0.600947 28 6 0 3.792565 -2.598982 0.754272 29 1 0 4.445822 -1.949951 1.331977 30 1 0 4.988705 -4.354022 1.062354 31 1 0 3.512928 -5.850144 -0.244172 32 1 0 1.456440 -4.979762 -1.334861 33 6 0 -1.459950 -0.160164 -0.212073 34 6 0 -1.498479 -0.269966 1.181051 35 6 0 -2.680473 -0.599667 1.865619 36 6 0 -3.805167 -0.825672 1.095823 37 6 0 -3.772068 -0.725913 -0.292123 38 6 0 -2.621094 -0.392522 -0.976244 39 1 0 -2.619922 -0.274341 -2.054366 40 8 0 -5.015132 -1.016612 -0.806230 41 6 0 -5.881798 -1.132670 0.327218 42 8 0 -5.068368 -1.181546 1.505691 43 1 0 -6.462596 -2.056334 0.248436 44 1 0 -6.543023 -0.255802 0.375216 45 1 0 -2.709472 -0.682206 2.946739 46 1 0 -0.590684 -0.098521 1.751388 47 1 0 -0.354788 0.189867 -2.004896 48 1 0 2.418089 1.594585 -1.172980 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1730116 0.1452123 0.0880143 Standard basis: 6-31G(d) (6D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 888 primitive gaussians, 473 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2716.2394842572 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 473 RedAO= T EigKep= 3.44D-04 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-13362/179473/Gau-10091.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999865 0.000307 0.001048 -0.016407 Ang= 1.88 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1314.93964595 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0093 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 0.000420748 -0.000723611 -0.000572607 2 7 -0.001419343 0.000868852 -0.000089441 3 6 0.000806411 -0.000098136 0.000571459 4 6 -0.000263597 0.001040917 0.000215830 5 7 0.000717658 -0.000411725 0.000902254 6 6 -0.000447564 0.000169091 -0.000362622 7 8 0.000032104 0.000045434 0.000081440 8 6 0.000137632 0.000012226 -0.000215056 9 1 0.000037000 -0.000140106 -0.000177333 10 1 -0.000183382 0.000036150 -0.000080975 11 1 0.000073252 -0.000004854 0.000049126 12 1 -0.000172084 -0.000165892 -0.000263455 13 1 -0.000151269 -0.000182777 -0.000179924 14 8 -0.000047576 -0.000058618 0.000369030 15 6 0.000254821 -0.000650307 0.000162109 16 6 0.000287859 -0.000202946 -0.000649529 17 6 -0.000418137 0.000402371 0.000067263 18 6 0.000375304 0.000101727 0.000117458 19 1 -0.000063385 -0.000026805 -0.000078602 20 1 -0.000078005 -0.000017550 -0.000024108 21 6 -0.000512063 0.000046142 0.000330032 22 6 0.000311096 -0.000603120 -0.000864678 23 7 -0.000320852 -0.000357262 0.001149674 24 1 -0.000096472 0.000330737 -0.000398925 25 6 0.000190111 0.000152193 0.000126588 26 6 0.000075817 -0.000098376 -0.000107885 27 6 -0.000194667 -0.000047139 0.000095959 28 6 0.000157950 0.000271984 0.000037321 29 1 -0.000028801 -0.000037239 0.000024892 30 1 0.000011409 0.000026410 0.000011912 31 1 0.000029787 0.000031316 0.000003655 32 1 0.000030652 0.000007532 0.000004847 33 6 -0.000079482 0.000069207 -0.000234945 34 6 -0.000037837 -0.000099563 0.000294902 35 6 -0.000026020 -0.000096469 -0.000294791 36 6 -0.000035871 0.000149533 -0.000045246 37 6 0.000153507 -0.000058420 0.000390961 38 6 0.000222586 0.000308920 -0.000417950 39 1 -0.000031997 -0.000012081 -0.000019714 40 8 -0.000089774 0.000012340 -0.000031167 41 6 0.000036092 -0.000025049 0.000022171 42 8 -0.000076190 -0.000041074 0.000038530 43 1 0.000049014 0.000034012 -0.000037911 44 1 -0.000012942 -0.000005960 -0.000019666 45 1 0.000006645 0.000036704 -0.000010500 46 1 0.000058534 0.000035997 0.000091143 47 1 0.000288946 -0.000042473 -0.000061863 48 1 0.000022374 0.000017756 0.000080338 ------------------------------------------------------------------- Cartesian Forces: Max 0.001419343 RMS 0.000318033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000551419 RMS 0.000143891 Search for a local minimum. Step number 23 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 DE= -1.49D-04 DEPred=-7.66D-05 R= 1.94D+00 TightC=F SS= 1.41D+00 RLast= 2.70D-01 DXNew= 3.5403D+00 8.0999D-01 Trust test= 1.94D+00 RLast= 2.70D-01 DXMaxT set to 2.11D+00 ITU= 1 1 1 1 1 1 0 -1 1 1 0 -1 1 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00035 0.00200 0.00595 0.00628 0.00726 Eigenvalues --- 0.00894 0.01284 0.01328 0.01463 0.01745 Eigenvalues --- 0.01757 0.01984 0.02222 0.02550 0.02670 Eigenvalues --- 0.02777 0.02803 0.02808 0.02810 0.02816 Eigenvalues --- 0.02819 0.02820 0.02835 0.02856 0.02861 Eigenvalues --- 0.02865 0.02867 0.02870 0.02884 0.02955 Eigenvalues --- 0.03043 0.03117 0.03478 0.03752 0.04072 Eigenvalues --- 0.04659 0.05502 0.05864 0.06240 0.06395 Eigenvalues --- 0.06516 0.06656 0.07193 0.07525 0.07564 Eigenvalues --- 0.07780 0.08721 0.09709 0.09973 0.11009 Eigenvalues --- 0.11779 0.11999 0.12035 0.15193 0.15895 Eigenvalues --- 0.15965 0.15978 0.15996 0.16000 0.16001 Eigenvalues --- 0.16002 0.16042 0.16311 0.17230 0.18430 Eigenvalues --- 0.19355 0.19728 0.20314 0.21978 0.22114 Eigenvalues --- 0.22385 0.22525 0.22702 0.23490 0.23595 Eigenvalues --- 0.23770 0.24261 0.24467 0.24645 0.24904 Eigenvalues --- 0.24967 0.25463 0.25970 0.26889 0.27647 Eigenvalues --- 0.28546 0.28578 0.30368 0.30803 0.31231 Eigenvalues --- 0.31658 0.31761 0.31815 0.32066 0.32089 Eigenvalues --- 0.32141 0.32149 0.32216 0.32293 0.32786 Eigenvalues --- 0.32976 0.33252 0.33302 0.33307 0.33328 Eigenvalues --- 0.33369 0.33381 0.33525 0.34301 0.34674 Eigenvalues --- 0.36211 0.37443 0.37790 0.38427 0.39554 Eigenvalues --- 0.41828 0.43661 0.45944 0.48462 0.49050 Eigenvalues --- 0.49802 0.50643 0.50966 0.51705 0.52738 Eigenvalues --- 0.53192 0.54183 0.55476 0.55886 0.56287 Eigenvalues --- 0.56810 0.56940 0.57048 0.57807 0.61178 Eigenvalues --- 0.73922 1.00186 1.01043 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-2.65455994D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.68410 -1.40681 -0.39853 0.36632 -0.24508 Iteration 1 RMS(Cart)= 0.12247568 RMS(Int)= 0.01014212 Iteration 2 RMS(Cart)= 0.01599131 RMS(Int)= 0.00174064 Iteration 3 RMS(Cart)= 0.00032508 RMS(Int)= 0.00172801 Iteration 4 RMS(Cart)= 0.00000085 RMS(Int)= 0.00172801 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80382 0.00037 0.00262 0.00167 0.00274 2.80656 R2 2.90791 -0.00017 0.00492 -0.00206 0.00484 2.91275 R3 2.90712 -0.00008 -0.00019 -0.00164 -0.00180 2.90532 R4 2.08404 -0.00006 0.00049 0.00003 0.00052 2.08456 R5 2.58932 0.00048 -0.00487 -0.00037 -0.00585 2.58347 R6 2.82416 -0.00054 -0.00111 -0.00077 -0.00307 2.82108 R7 2.87459 0.00008 0.00401 0.00044 0.00289 2.87748 R8 2.31419 0.00023 0.00218 0.00074 0.00293 2.31711 R9 2.73715 0.00054 0.00083 0.00234 0.00205 2.73920 R10 2.07553 -0.00033 -0.00557 -0.00201 -0.00758 2.06795 R11 2.07995 -0.00006 0.00476 0.00001 0.00476 2.08471 R12 2.57280 0.00033 0.00021 0.00052 0.00156 2.57436 R13 2.75191 0.00017 -0.00028 0.00135 0.00107 2.75298 R14 2.31801 -0.00007 -0.00139 -0.00009 -0.00148 2.31653 R15 2.07414 -0.00005 -0.00027 0.00026 -0.00001 2.07413 R16 2.07415 -0.00018 -0.00003 -0.00122 -0.00125 2.07290 R17 2.05831 -0.00001 0.00062 -0.00013 0.00049 2.05880 R18 2.82833 0.00028 -0.00186 -0.00022 -0.00112 2.82721 R19 2.89892 -0.00030 -0.00135 -0.00001 -0.00136 2.89756 R20 2.07596 -0.00019 -0.00177 -0.00023 -0.00200 2.07396 R21 2.58315 -0.00033 -0.00068 -0.00218 -0.00165 2.58151 R22 2.61427 0.00044 -0.00317 0.00291 -0.00028 2.61399 R23 2.82242 0.00029 0.00193 -0.00017 0.00254 2.82496 R24 2.72144 0.00002 -0.00235 0.00071 -0.00181 2.71963 R25 2.07695 -0.00007 -0.00082 -0.00033 -0.00116 2.07580 R26 2.06482 0.00002 0.00083 -0.00006 0.00078 2.06559 R27 2.69281 -0.00055 0.00334 -0.00198 0.00156 2.69438 R28 2.65462 -0.00016 0.00074 -0.00059 0.00014 2.65476 R29 2.61663 0.00037 -0.00216 0.00305 0.00118 2.61781 R30 2.64085 -0.00025 -0.00006 -0.00116 -0.00120 2.63965 R31 1.90753 -0.00014 0.00003 -0.00058 -0.00055 1.90698 R32 2.62927 0.00000 -0.00080 0.00004 -0.00075 2.62852 R33 2.05416 -0.00002 0.00017 -0.00010 0.00006 2.05422 R34 2.66311 -0.00019 0.00057 -0.00045 0.00010 2.66321 R35 2.05338 -0.00004 -0.00003 -0.00022 -0.00025 2.05313 R36 2.62629 0.00009 -0.00116 0.00019 -0.00098 2.62531 R37 2.05338 -0.00003 0.00008 -0.00012 -0.00004 2.05335 R38 2.05427 -0.00003 0.00009 -0.00010 0.00000 2.05427 R39 2.64179 0.00006 0.00048 -0.00005 0.00044 2.64223 R40 2.66324 -0.00008 -0.00131 0.00000 -0.00130 2.66194 R41 2.65535 -0.00024 -0.00096 -0.00066 -0.00162 2.65373 R42 2.05170 -0.00006 -0.00033 -0.00008 -0.00041 2.05129 R43 2.61070 0.00011 0.00074 -0.00006 0.00068 2.61138 R44 2.04970 -0.00003 0.00012 -0.00011 0.00001 2.04970 R45 2.63035 -0.00008 -0.00132 -0.00008 -0.00140 2.62895 R46 2.59816 0.00002 -0.00010 0.00053 0.00044 2.59859 R47 2.60749 0.00026 0.00084 0.00056 0.00140 2.60889 R48 2.60071 -0.00002 0.00022 0.00040 0.00063 2.60134 R49 2.04956 0.00001 0.00030 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0.00000 -0.00159 -0.00054 -0.00213 -3.14113 D122 -3.12717 -0.00006 -0.00094 -0.00110 -0.00204 -3.12921 D123 0.00521 -0.00002 0.00051 -0.00048 0.00003 0.00524 D124 -0.00495 0.00000 0.00147 0.00058 0.00204 -0.00291 D125 3.12048 0.00001 0.00408 -0.00226 0.00182 3.12230 D126 -3.13736 -0.00004 0.00002 -0.00005 -0.00003 -3.13739 D127 -0.01193 -0.00003 0.00263 -0.00288 -0.00025 -0.01218 D128 -0.00410 0.00002 0.00054 0.00036 0.00089 -0.00321 D129 3.12763 0.00001 0.00109 -0.00218 -0.00109 3.12654 D130 -3.13228 0.00002 -0.00161 0.00271 0.00109 -3.13120 D131 -0.00055 0.00000 -0.00106 0.00017 -0.00089 -0.00144 D132 3.02761 -0.00003 0.00947 -0.00576 0.00372 3.03133 D133 -0.12860 -0.00002 0.01183 -0.00832 0.00351 -0.12509 D134 0.00629 -0.00001 -0.00101 -0.00070 -0.00171 0.00458 D135 -3.09263 -0.00001 -0.00227 -0.00066 -0.00293 -3.09556 D136 -3.12348 0.00001 -0.00169 0.00235 0.00066 -3.12282 D137 0.06080 0.00001 -0.00295 0.00239 -0.00056 0.06023 D138 0.12959 0.00001 -0.01017 0.00807 -0.00211 0.12748 D139 -3.02264 0.00000 -0.00955 0.00532 -0.00425 -3.02689 D140 -0.20810 -0.00003 0.01748 -0.01323 0.00425 -0.20384 D141 -2.28573 -0.00003 0.01686 -0.01315 0.00373 -2.28200 D142 1.87146 -0.00001 0.01714 -0.01347 0.00366 1.87512 D143 0.20773 0.00003 -0.01811 0.01333 -0.00478 0.20295 D144 2.28604 0.00002 -0.01741 0.01310 -0.00433 2.28172 D145 -1.87267 0.00002 -0.01818 0.01349 -0.00467 -1.87735 Item Value Threshold Converged? Maximum Force 0.000551 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.748424 0.001800 NO RMS Displacement 0.129887 0.001200 NO Predicted change in Energy=-1.948939D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.401474 -0.513848 0.088338 2 7 0 0.057745 0.144277 1.374593 3 6 0 0.577476 1.379260 1.646053 4 6 0 1.818691 1.800858 0.871294 5 7 0 2.528546 0.733367 0.194768 6 6 0 1.900154 -0.390489 -0.250100 7 8 0 2.455060 -1.258871 -0.913964 8 6 0 3.922047 0.978797 -0.151979 9 1 0 4.014072 1.897761 -0.745040 10 1 0 4.527888 1.088072 0.755919 11 1 0 4.280805 0.130505 -0.733910 12 1 0 2.487118 2.265101 1.602870 13 1 0 1.525148 2.601589 0.171530 14 8 0 0.099528 2.157752 2.463971 15 6 0 -1.218741 -0.142050 2.093766 16 6 0 -1.946896 -1.254979 1.408582 17 6 0 -1.424328 -2.131984 0.500869 18 6 0 -0.005716 -1.995865 0.049475 19 1 0 0.685836 -2.582253 0.669580 20 1 0 0.143593 -2.348581 -0.974286 21 6 0 -2.465351 -3.069059 0.170167 22 6 0 -3.609585 -2.691834 0.932625 23 7 0 -3.270855 -1.564530 1.663012 24 1 0 -3.819820 -1.170896 2.412701 25 6 0 -4.814626 -3.394915 0.863861 26 6 0 -4.870446 -4.495704 0.015389 27 6 0 -3.753935 -4.882438 -0.752722 28 6 0 -2.557457 -4.179654 -0.685210 29 1 0 -1.702099 -4.489508 -1.280253 30 1 0 -3.833669 -5.746034 -1.407327 31 1 0 -5.791939 -5.066612 -0.057609 32 1 0 -5.677021 -3.094745 1.453642 33 6 0 -0.982746 -0.462869 3.574460 34 6 0 -0.286897 -1.616805 3.947568 35 6 0 -0.092580 -1.960996 5.295088 36 6 0 -0.630443 -1.108902 6.240728 37 6 0 -1.328643 0.038008 5.876725 38 6 0 -1.520764 0.392068 4.556235 39 1 0 -2.030323 1.310599 4.286232 40 8 0 -1.769302 0.689701 7.006353 41 6 0 -1.170463 -0.002665 8.106885 42 8 0 -0.603460 -1.221667 7.610948 43 1 0 -1.937366 -0.235397 8.851392 44 1 0 -0.375515 0.618761 8.542864 45 1 0 0.447739 -2.856171 5.583528 46 1 0 0.111387 -2.268658 3.176361 47 1 0 -1.817205 0.777165 2.056639 48 1 0 -0.148317 -0.007894 -0.723188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.485170 0.000000 3 C 2.457907 1.367111 0.000000 4 C 2.824780 2.469513 1.522698 0.000000 5 N 2.468058 2.800691 2.515965 1.449524 0.000000 6 C 1.541363 2.513975 2.911509 2.462958 1.362291 7 O 2.403515 3.599088 4.127801 3.599174 2.281162 8 C 3.831471 4.237886 3.818304 2.479311 1.456816 9 H 4.422809 4.818721 4.218573 2.727934 2.108516 10 H 4.476506 4.610389 4.059912 2.803770 2.106674 11 H 4.017523 4.720192 4.575834 3.380646 2.072751 12 H 3.790286 3.232933 2.105542 1.094312 2.081028 13 H 3.312930 3.104675 2.136911 1.103181 2.120755 14 O 3.587792 2.289666 1.226162 2.370551 3.616391 15 C 2.604817 1.492853 2.396086 3.807272 4.291237 16 C 2.794130 2.444926 3.656236 4.879187 5.045439 17 C 2.474288 2.853296 4.200893 5.110932 4.891743 18 C 1.537429 2.517970 3.778973 4.291730 3.727238 19 H 2.167258 2.885395 4.081522 4.531634 3.822874 20 H 2.135865 3.426214 4.577251 4.840450 4.068549 21 C 3.841157 4.259365 5.587896 6.523855 6.276788 22 C 4.641664 4.657057 5.883389 7.046575 7.067750 23 N 4.131529 3.752704 4.845188 6.152733 6.408520 24 H 4.863507 4.224081 5.140745 6.557443 6.989077 25 C 6.009134 6.043735 7.244263 8.425972 8.450597 26 C 6.607090 6.903907 8.176437 9.226257 9.062033 27 C 6.087642 6.657495 7.982738 8.852006 8.479656 28 C 4.774074 5.456963 6.794418 7.572310 7.125978 29 H 4.701483 5.622920 6.942778 7.522886 6.881313 30 H 6.895595 7.588014 8.919145 9.700354 9.221016 31 H 7.688129 7.963879 9.220692 10.293040 10.145635 32 H 6.743382 6.586734 7.692365 8.971720 9.141693 33 C 3.751228 2.508120 3.089739 4.503289 5.018215 34 C 4.072349 3.136939 3.875631 5.057408 5.247241 35 C 5.426654 4.452534 4.992168 6.113464 6.335863 36 C 6.266646 5.071817 5.362933 6.579953 7.065890 37 C 6.066570 4.711959 4.830200 6.169901 6.902613 38 C 4.947503 3.560328 3.721064 5.168698 5.961191 39 H 5.183103 3.768020 3.711587 5.168855 6.152769 40 O 7.349811 5.945781 5.892001 7.193560 8.054259 41 C 8.187148 6.844987 6.834278 8.033773 8.765045 42 O 7.622373 6.418343 6.613577 7.773378 8.284404 43 H 9.074074 7.747719 7.800542 9.051865 9.788770 44 H 8.565368 7.197011 7.003753 8.066280 8.839537 45 H 5.973754 5.183621 5.784412 6.765543 6.800977 46 H 3.563621 3.011894 3.983263 4.978873 4.872855 47 H 3.234727 2.093125 2.503117 3.958879 4.728006 48 H 1.103101 2.113363 2.839767 3.111764 2.925356 6 7 8 9 10 6 C 0.000000 7 O 1.225856 0.000000 8 C 2.443895 2.782055 0.000000 9 H 3.154315 3.524682 1.097582 0.000000 10 H 3.178554 3.548700 1.096934 1.781147 0.000000 11 H 2.484554 2.301333 1.089472 1.787307 1.788176 12 H 3.290924 4.330572 2.606357 2.824749 2.503491 13 H 3.044820 4.116574 2.912600 2.744124 3.413019 14 O 4.135452 5.350915 4.779621 5.068432 4.865391 15 C 3.909340 4.877555 5.720784 6.293011 6.027171 16 C 4.277659 4.977093 6.470672 7.078912 6.916552 17 C 3.827393 4.220631 6.219879 6.882393 6.772200 18 C 2.509844 2.743500 4.931178 5.652457 5.528408 19 H 2.669122 2.718291 4.881506 5.757502 5.314142 20 H 2.728383 2.556166 5.101406 5.750181 5.833201 21 C 5.138968 5.353743 7.568869 8.215219 8.156607 22 C 6.087056 6.499476 8.448395 9.055335 8.974263 23 N 5.637172 6.286520 7.842229 8.417621 8.287311 24 H 6.357488 7.102715 8.434173 8.986537 8.805232 25 C 7.440145 7.782781 9.822970 10.418584 10.362982 26 C 7.922392 8.062495 10.358866 10.972206 10.956990 27 C 7.238712 7.190817 9.676552 10.310823 10.320445 28 C 5.866633 5.805913 8.299272 8.951175 8.945831 29 H 5.553323 5.277609 7.925048 8.588264 8.606285 30 H 7.930811 7.741199 10.341682 10.975121 11.013641 31 H 9.003969 9.123882 11.441913 12.047111 12.043288 32 H 8.223705 8.666414 10.550539 11.120999 11.050926 33 C 4.789949 5.709473 6.326275 7.014189 6.380963 34 C 4.889525 5.592936 6.423289 7.271250 6.378490 35 C 6.098081 6.748020 7.377679 8.260614 7.158882 36 C 7.003634 7.793102 8.120982 8.911369 7.843354 37 C 6.938784 7.881101 8.049851 8.709251 7.850111 38 C 5.951129 6.961024 7.220507 7.810572 7.177257 39 H 6.238642 7.332317 7.432262 7.886265 7.451360 40 O 8.202916 9.185509 9.149686 9.746328 8.881510 41 C 8.911695 9.802969 9.752219 10.433006 9.364701 42 O 8.291865 9.057044 9.251232 10.043653 8.868881 43 H 9.878653 10.756537 10.810536 11.491801 10.444509 44 H 9.138571 10.048346 9.705615 10.352269 9.214127 45 H 6.497717 6.985565 7.724885 8.681554 7.450536 46 H 4.297423 4.821123 6.012066 6.925849 6.052409 47 H 4.528048 5.587680 6.152858 6.565739 6.484500 48 H 2.136919 2.894634 4.227020 4.577934 5.025514 11 12 13 14 15 11 H 0.000000 12 H 3.637905 0.000000 13 H 3.810476 1.757084 0.000000 14 O 5.640855 2.540394 2.735812 0.000000 15 C 6.189915 4.446206 4.330297 2.676560 0.000000 16 C 6.730090 5.664732 5.334651 4.116848 1.496094 17 C 6.260358 5.987334 5.587001 4.957594 2.557230 18 C 4.848650 5.175237 4.847166 4.805559 3.014495 19 H 4.717271 5.254758 5.274914 5.102082 3.407390 20 H 4.829097 5.780994 5.265526 5.668385 4.017172 21 C 7.520984 7.418413 6.933998 6.257771 3.717748 22 C 8.544074 7.886078 7.413843 6.294524 3.683176 23 N 8.102219 6.915486 6.525543 5.084919 2.533805 24 H 8.787203 7.227681 6.915430 5.142356 2.815290 25 C 9.884753 9.268084 8.753863 7.585604 5.002418 26 C 10.281472 10.117427 9.555080 8.658214 6.050529 27 C 9.470322 9.776853 9.205086 8.646419 6.082843 28 C 8.083420 8.498112 7.961590 7.559075 5.081054 29 H 7.578797 8.454979 7.925052 7.839078 5.524313 30 H 10.041509 10.639169 10.044527 9.639857 7.106345 31 H 11.354628 11.182753 10.601583 9.657079 7.056476 32 H 10.693266 9.767466 9.271638 7.872612 5.385576 33 C 6.827820 4.834144 5.221146 3.045022 1.533322 34 C 6.770024 5.316198 5.944477 4.074023 2.545548 35 C 7.736258 6.176342 7.048764 5.001621 3.850359 36 C 8.619864 6.527849 7.432999 5.046561 4.298627 37 C 8.670349 6.147016 6.874978 4.263786 3.788836 38 C 7.855715 5.319185 5.777993 3.181282 2.537766 39 H 8.150140 5.340297 5.589168 2.928237 2.752410 40 O 9.840130 7.056672 7.824546 5.126493 5.012827 41 C 10.387190 7.798902 8.776008 6.174363 6.014928 42 O 9.763251 7.603040 8.630944 6.197260 5.655391 43 H 11.431428 8.852662 9.766140 7.118655 6.796370 44 H 10.391258 7.685611 8.810412 6.288648 6.548338 45 H 7.970110 6.799422 7.761294 5.915430 4.724622 46 H 6.199214 5.354899 5.894662 4.483386 2.731980 47 H 6.737289 4.576795 4.248939 2.397041 1.097494 48 H 4.431297 4.185997 3.226516 3.861274 3.016461 16 17 18 19 20 16 C 0.000000 17 C 1.366074 0.000000 18 C 2.482793 1.494906 0.000000 19 H 3.039581 2.164254 1.098465 0.000000 20 H 3.353232 2.163648 1.093064 1.746690 0.000000 21 C 2.256845 1.439167 2.686283 3.227441 2.938614 22 C 2.248471 2.296779 3.775208 4.304862 4.223799 23 N 1.383266 2.254383 3.667517 4.204530 4.385035 24 H 2.126774 3.212036 4.562105 5.033024 5.344835 25 C 3.619382 3.636053 5.074070 5.563564 5.390504 26 C 4.581531 4.206969 5.469548 5.912827 5.543481 27 C 4.592938 3.816222 4.798434 5.198592 4.654057 28 C 3.648351 2.623683 3.438034 3.860841 3.275983 29 H 4.213305 2.967739 3.296081 3.625149 2.843197 30 H 5.626618 4.744207 5.553312 5.894827 5.248698 31 H 5.609154 5.291499 6.551437 6.975844 6.592308 32 H 4.159399 4.463192 5.944992 6.431435 6.350681 33 C 2.499611 3.525323 3.966129 3.964124 5.051301 34 C 3.054990 3.665909 3.926560 3.552957 4.994543 35 C 4.363700 4.978687 5.246448 4.731513 6.285781 36 C 5.010392 5.884125 6.285586 5.911094 7.361546 37 C 4.692372 5.798090 6.312179 6.167515 7.402677 38 C 3.577999 4.777670 5.320571 5.368589 6.392801 39 H 3.856167 5.152434 5.742982 5.967577 6.766724 40 O 5.928605 7.099453 7.662939 7.542417 8.751052 41 C 6.858455 7.902527 8.381607 8.087869 9.470889 42 O 6.346281 7.214966 7.624470 7.189997 8.691045 43 H 7.512327 8.578548 9.181735 8.906793 10.263522 44 H 7.541759 8.563895 8.894418 8.565136 9.982521 45 H 5.072304 5.464660 5.618851 4.927332 6.584457 46 H 2.896398 3.087938 3.140946 2.590807 4.151541 47 H 2.136915 3.322336 3.872969 4.413029 4.775094 48 H 3.055250 2.763743 2.137608 3.043507 2.372145 21 22 23 24 25 21 C 0.000000 22 C 1.425802 0.000000 23 N 2.267384 1.385286 0.000000 24 H 3.235207 2.132622 1.009130 0.000000 25 C 2.471130 1.396845 2.524318 2.887007 0.000000 26 C 2.800670 2.384332 3.723591 4.231461 1.390955 27 C 2.408426 2.767666 4.132512 4.878503 2.439494 28 C 1.404840 2.436795 3.586357 4.499248 2.847849 29 H 2.168859 3.430301 4.436136 5.397762 3.934867 30 H 3.395141 3.854053 5.218115 5.960260 3.412965 31 H 3.886937 3.373840 4.645533 5.016800 2.144485 32 H 3.458727 2.169813 2.859201 2.840807 1.087046 33 C 4.536469 4.341413 3.178480 3.146423 5.534216 34 C 4.596026 4.613656 3.758448 3.877653 5.759449 35 C 5.755229 5.651065 4.842581 4.777524 6.632467 36 C 6.637832 6.289430 5.304230 4.982947 7.186373 37 C 6.596269 6.090883 4.908736 4.434735 7.004702 38 C 5.666501 5.196555 3.906640 3.510449 6.230923 39 H 6.025997 5.455293 4.084920 3.587511 6.450336 40 O 7.832381 7.191077 5.990618 5.363588 7.980495 41 C 8.606451 8.040582 6.955183 6.388082 8.789123 42 O 7.889532 7.469818 6.527672 6.113046 8.245006 43 H 9.147244 8.457971 7.430854 6.773148 9.058799 44 H 9.384534 8.907019 7.777025 7.255688 9.735625 45 H 6.151089 6.174123 5.555783 5.577308 7.089287 46 H 4.039483 4.365669 3.771682 4.152427 5.557132 47 H 4.332702 4.063249 2.784165 2.816414 5.273851 48 H 3.941759 4.682481 4.226974 4.966519 5.980391 26 27 28 29 30 26 C 0.000000 27 C 1.409311 0.000000 28 C 2.437344 1.389252 0.000000 29 H 3.423032 2.154695 1.087071 0.000000 30 H 2.159249 1.086584 2.145628 2.477619 0.000000 31 H 1.086468 2.161149 3.412103 4.307516 2.473494 32 H 2.163751 3.429599 3.934895 5.021907 4.314212 33 C 6.636637 6.777653 5.868474 6.348191 7.801141 34 C 6.690218 6.691594 5.760752 6.130687 7.635773 35 C 7.558305 7.649598 6.838276 7.226274 8.558308 36 C 8.258505 8.538391 7.817385 8.315173 9.500337 37 C 8.213049 8.604789 7.896685 8.477039 9.632638 38 C 7.465251 7.809769 7.031935 7.610996 8.865095 39 H 7.747229 8.167962 7.425360 8.045789 9.244715 40 O 9.240080 9.756574 9.137392 9.772233 10.792141 41 C 9.967426 10.439308 9.832188 10.417905 11.428000 42 O 9.306934 9.658039 9.021864 9.536207 10.594029 43 H 10.238561 10.822843 10.338687 10.991044 11.798492 44 H 10.912378 11.317457 10.627464 11.151137 12.307549 45 H 7.872442 7.868157 7.076714 7.375709 8.692170 46 H 6.306357 6.100021 5.068171 5.299275 6.976089 47 H 6.425895 6.608671 5.712771 6.235859 7.656195 48 H 6.556251 6.063211 4.817569 4.775921 6.853913 31 32 33 34 35 31 H 0.000000 32 H 2.487035 0.000000 33 C 7.583845 5.784536 0.000000 34 C 7.632044 6.120246 1.398207 0.000000 35 C 8.413020 6.872269 2.448947 1.404293 0.000000 36 C 9.053925 7.233790 2.765946 2.373725 1.381881 37 C 9.010797 6.948827 2.381374 2.746868 2.421192 38 C 8.326324 6.249674 1.408639 2.434846 2.850005 39 H 8.584144 6.381930 2.179272 3.424021 3.933951 40 O 9.960737 7.773345 3.704723 4.107755 3.572956 41 C 10.661170 8.610207 4.559594 4.548193 3.592088 42 O 10.025502 8.195235 4.124665 3.698202 2.484112 43 H 10.842909 8.768558 5.367406 5.355355 4.362135 44 H 11.645997 9.599644 5.120907 5.111003 4.157313 45 H 8.697244 7.390911 3.436646 2.179928 1.084657 46 H 7.289469 6.095560 2.148601 1.085497 2.150642 47 H 7.376874 5.500316 2.130208 3.412996 4.578144 48 H 7.608159 6.695806 4.401483 4.942040 6.327508 36 37 38 39 40 36 C 0.000000 37 C 1.391181 0.000000 38 C 2.425511 1.380566 0.000000 39 H 3.410821 2.154416 1.084550 0.000000 40 O 2.262334 1.376569 2.480611 2.802267 0.000000 41 C 2.235604 2.236133 3.589658 4.130546 1.431485 42 O 1.375117 2.262786 3.574474 4.416112 2.319062 43 H 3.047397 3.048596 4.360693 4.820729 2.070802 44 H 2.889574 2.890333 4.154058 4.619085 2.075703 45 H 2.155768 3.408485 3.934641 5.018540 4.417342 46 H 3.359418 3.832279 3.412834 4.316227 5.192082 47 H 4.740490 3.921492 2.546400 2.302402 4.950718 48 H 7.066880 6.704784 5.469542 5.511321 7.928432 41 42 43 44 45 41 C 0.000000 42 O 1.432973 0.000000 43 H 1.093889 2.071409 0.000000 44 H 1.099178 2.075476 1.806697 0.000000 45 H 4.138648 2.808390 4.820385 4.637949 0.000000 46 H 5.575655 4.612240 6.366908 6.113397 2.500552 47 H 6.134483 6.026512 6.870836 6.646403 5.547075 48 H 8.889038 8.434348 9.742948 9.289997 6.945692 46 47 48 46 H 0.000000 47 H 3.774954 0.000000 48 H 4.514973 3.336007 0.000000 Stoichiometry C22H19N3O4 Framework group C1[X(C22H19N3O4)] Deg. of freedom 138 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 1.590726 1.883848 -0.165959 2 7 0 0.216889 1.503181 -0.582365 3 6 0 -0.579343 2.442814 -1.175743 4 6 0 -0.217363 3.905389 -0.955621 5 7 0 0.702351 4.166879 0.133813 6 6 0 1.630432 3.254878 0.537246 7 8 0 2.485503 3.488062 1.384123 8 6 0 0.718595 5.517881 0.678647 9 1 0 0.895058 6.251345 -0.118583 10 1 0 -0.241099 5.748048 1.157474 11 1 0 1.520295 5.576988 1.413992 12 1 0 -1.161029 4.422562 -0.756758 13 1 0 0.158691 4.308513 -1.911174 14 8 0 -1.552022 2.173892 -1.872199 15 6 0 -0.140816 0.098914 -0.941101 16 6 0 1.017097 -0.805782 -0.659927 17 6 0 2.102706 -0.520116 0.118536 18 6 0 2.252440 0.831710 0.738933 19 1 0 1.808263 0.879983 1.742427 20 1 0 3.298972 1.121131 0.864612 21 6 0 2.916411 -1.706385 0.161579 22 6 0 2.246233 -2.688247 -0.625643 23 7 0 1.099260 -2.102130 -1.135486 24 1 0 0.346313 -2.596907 -1.590029 25 6 0 2.755910 -3.977027 -0.800142 26 6 0 3.958586 -4.284365 -0.172553 27 6 0 4.641659 -3.327441 0.604535 28 6 0 4.134505 -2.045213 0.773966 29 1 0 4.669007 -1.316669 1.378328 30 1 0 5.580438 -3.600949 1.078405 31 1 0 4.379661 -5.279604 -0.284837 32 1 0 2.230948 -4.714240 -1.402307 33 6 0 -1.404038 -0.374680 -0.212367 34 6 0 -1.406785 -0.522988 1.177950 35 6 0 -2.533418 -0.996394 1.869774 36 6 0 -3.641849 -1.319547 1.110466 37 6 0 -3.644377 -1.179707 -0.273666 38 6 0 -2.546496 -0.708771 -0.965650 39 1 0 -2.575498 -0.564512 -2.040172 40 8 0 -4.858518 -1.587825 -0.777892 41 6 0 -5.686773 -1.829112 0.364440 42 8 0 -4.852790 -1.818379 1.529674 43 1 0 -6.163519 -2.808922 0.268108 44 1 0 -6.439537 -1.032422 0.447035 45 1 0 -2.534711 -1.110702 2.948391 46 1 0 -0.513283 -0.270102 1.740095 47 1 0 -0.369359 0.093782 -2.014523 48 1 0 2.219255 1.973208 -1.068067 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1728034 0.1446117 0.0889605 Standard basis: 6-31G(d) (6D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 888 primitive gaussians, 473 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2716.9050535980 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 473 RedAO= T EigKep= 3.43D-04 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-13362/179473/Gau-10091.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997500 -0.000167 0.004331 -0.070531 Ang= -8.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1314.93989096 A.U. after 13 cycles NFock= 13 Conv=0.68D-08 -V/T= 2.0093 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 0.000623978 -0.000443013 -0.000122178 2 7 -0.001427319 -0.000617710 -0.000413968 3 6 0.000875596 0.002737073 0.000498033 4 6 -0.000029753 0.000424546 0.000478380 5 7 0.000686266 -0.000288071 -0.000335205 6 6 -0.000783787 0.000246507 -0.000151887 7 8 0.000264057 0.000017495 -0.000046004 8 6 -0.000311208 -0.000247398 0.000059715 9 1 0.000094801 -0.000191884 -0.000339521 10 1 -0.000059154 0.000035301 0.000007796 11 1 0.000075018 0.000052829 0.000035062 12 1 0.000078885 0.000161450 0.000395203 13 1 -0.000037217 -0.000676438 -0.000138302 14 8 -0.000214063 -0.001241011 -0.000276616 15 6 -0.000102492 -0.000457085 0.000118742 16 6 -0.000118286 0.000907841 0.000538760 17 6 0.000859290 0.000564792 0.000233032 18 6 0.000058393 -0.000546340 -0.000424347 19 1 -0.000026170 0.000142317 0.000094973 20 1 -0.000153354 0.000114166 -0.000044565 21 6 -0.001472860 -0.000195816 0.000005938 22 6 0.001031782 0.000294951 -0.000466110 23 7 0.000068469 -0.000987822 0.000098664 24 1 -0.000064524 0.000244134 -0.000323014 25 6 -0.000282375 0.000039233 0.000459992 26 6 0.000306468 -0.000182035 -0.000283267 27 6 -0.000606779 -0.000277330 -0.000018231 28 6 0.000806160 0.000165338 0.000115193 29 1 0.000021529 0.000088031 -0.000005834 30 1 0.000041621 0.000032247 -0.000025839 31 1 -0.000078316 0.000053777 0.000057723 32 1 -0.000047784 -0.000041704 -0.000092516 33 6 -0.000178208 -0.000309870 -0.000281435 34 6 -0.000114096 -0.000099574 0.000047445 35 6 0.000198412 -0.000047116 0.000208052 36 6 0.000247238 -0.000176606 0.000224160 37 6 -0.000231454 0.000454167 -0.000030587 38 6 0.000213680 0.000484048 0.000516665 39 1 0.000058746 -0.000087986 0.000005164 40 8 -0.000000001 -0.000183256 -0.000134729 41 6 0.000155036 0.000044905 0.000000522 42 8 -0.000264799 -0.000031304 -0.000297839 43 1 0.000009470 0.000007952 0.000020786 44 1 -0.000028181 0.000049854 0.000079955 45 1 0.000024835 0.000041130 -0.000036723 46 1 -0.000005494 -0.000203824 0.000050690 47 1 -0.000143804 0.000012726 -0.000171296 48 1 -0.000018253 0.000116384 0.000109368 ------------------------------------------------------------------- Cartesian Forces: Max 0.002737073 RMS 0.000435344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001381415 RMS 0.000224202 Search for a local minimum. Step number 24 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 DE= -2.45D-04 DEPred=-1.95D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 9.03D-01 DXNew= 3.5403D+00 2.7085D+00 Trust test= 1.26D+00 RLast= 9.03D-01 DXMaxT set to 2.71D+00 ITU= 1 1 1 1 1 1 1 0 -1 1 1 0 -1 1 1 1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00044 0.00199 0.00547 0.00663 0.00723 Eigenvalues --- 0.00921 0.01275 0.01335 0.01458 0.01734 Eigenvalues --- 0.01754 0.01957 0.02210 0.02550 0.02669 Eigenvalues --- 0.02771 0.02798 0.02805 0.02810 0.02816 Eigenvalues --- 0.02819 0.02820 0.02836 0.02859 0.02862 Eigenvalues --- 0.02865 0.02865 0.02875 0.02882 0.02939 Eigenvalues --- 0.03042 0.03112 0.03503 0.03775 0.04046 Eigenvalues --- 0.04822 0.05473 0.05856 0.06206 0.06403 Eigenvalues --- 0.06523 0.06669 0.07173 0.07520 0.07557 Eigenvalues --- 0.07783 0.08808 0.09798 0.09971 0.10851 Eigenvalues --- 0.11783 0.11924 0.12037 0.15366 0.15898 Eigenvalues --- 0.15967 0.15976 0.15999 0.16000 0.16002 Eigenvalues --- 0.16007 0.16051 0.16306 0.17233 0.18437 Eigenvalues --- 0.19160 0.19899 0.20377 0.21922 0.22007 Eigenvalues --- 0.22340 0.22452 0.22764 0.23402 0.23577 Eigenvalues --- 0.23807 0.24052 0.24548 0.24647 0.24907 Eigenvalues --- 0.25023 0.25449 0.25889 0.27065 0.27605 Eigenvalues --- 0.28447 0.28661 0.30402 0.30815 0.31314 Eigenvalues --- 0.31658 0.31762 0.31814 0.32087 0.32102 Eigenvalues --- 0.32147 0.32153 0.32213 0.32294 0.32830 Eigenvalues --- 0.32965 0.33254 0.33304 0.33307 0.33330 Eigenvalues --- 0.33368 0.33390 0.33578 0.34329 0.34613 Eigenvalues --- 0.36086 0.37370 0.37792 0.38328 0.39560 Eigenvalues --- 0.41674 0.43595 0.46027 0.48382 0.49162 Eigenvalues --- 0.49814 0.50587 0.50970 0.51461 0.52737 Eigenvalues --- 0.53140 0.54033 0.55541 0.55880 0.56404 Eigenvalues --- 0.56811 0.56960 0.57094 0.58069 0.61158 Eigenvalues --- 0.73915 1.00200 1.01357 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-3.37091029D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.04016 0.38268 -0.55290 -0.04428 0.17434 Iteration 1 RMS(Cart)= 0.04364585 RMS(Int)= 0.00080979 Iteration 2 RMS(Cart)= 0.00108301 RMS(Int)= 0.00018958 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00018958 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80656 0.00023 0.00066 0.00102 0.00231 2.80888 R2 2.91275 -0.00040 0.00001 -0.00012 0.00013 2.91288 R3 2.90532 -0.00025 0.00081 -0.00204 -0.00128 2.90404 R4 2.08456 -0.00002 -0.00032 0.00034 0.00001 2.08457 R5 2.58347 0.00138 -0.00009 0.00091 0.00076 2.58422 R6 2.82108 0.00027 -0.00140 -0.00007 -0.00125 2.81983 R7 2.87748 0.00020 0.00126 0.00133 0.00222 2.87970 R8 2.31711 -0.00089 0.00049 -0.00044 0.00005 2.31716 R9 2.73920 0.00080 0.00112 0.00236 0.00330 2.74250 R10 2.06795 0.00038 -0.00156 -0.00007 -0.00163 2.06632 R11 2.08471 -0.00039 0.00015 0.00007 0.00022 2.08493 R12 2.57436 -0.00011 0.00038 -0.00008 0.00032 2.57468 R13 2.75298 -0.00020 0.00013 -0.00038 -0.00025 2.75273 R14 2.31653 0.00013 -0.00025 -0.00024 -0.00049 2.31604 R15 2.07413 0.00003 -0.00039 0.00064 0.00025 2.07438 R16 2.07290 -0.00002 -0.00052 -0.00011 -0.00063 2.07228 R17 2.05880 -0.00004 -0.00020 0.00028 0.00008 2.05888 R18 2.82721 -0.00019 0.00091 -0.00143 -0.00062 2.82658 R19 2.89756 0.00040 -0.00119 0.00188 0.00068 2.89824 R20 2.07396 0.00009 -0.00043 0.00039 -0.00003 2.07393 R21 2.58151 0.00035 -0.00061 0.00060 -0.00015 2.58135 R22 2.61399 0.00012 0.00048 -0.00001 0.00050 2.61449 R23 2.82496 -0.00033 0.00177 -0.00119 0.00043 2.82539 R24 2.71963 0.00035 -0.00033 0.00034 0.00003 2.71966 R25 2.07580 -0.00004 -0.00045 -0.00015 -0.00060 2.07520 R26 2.06559 -0.00002 -0.00005 0.00054 0.00049 2.06608 R27 2.69438 -0.00083 -0.00086 -0.00079 -0.00172 2.69266 R28 2.65476 -0.00013 -0.00022 -0.00016 -0.00038 2.65439 R29 2.61781 -0.00011 0.00025 0.00023 0.00044 2.61825 R30 2.63965 0.00031 -0.00026 0.00014 -0.00012 2.63954 R31 1.90698 -0.00011 -0.00067 0.00045 -0.00022 1.90676 R32 2.62852 0.00029 0.00016 0.00020 0.00035 2.62887 R33 2.05422 -0.00002 -0.00019 0.00014 -0.00006 2.05416 R34 2.66321 -0.00010 -0.00019 0.00000 -0.00020 2.66301 R35 2.05313 0.00003 -0.00032 0.00033 0.00001 2.05313 R36 2.62531 0.00045 0.00024 0.00032 0.00056 2.62587 R37 2.05335 -0.00001 -0.00026 0.00020 -0.00006 2.05329 R38 2.05427 -0.00001 -0.00031 0.00026 -0.00004 2.05422 R39 2.64223 0.00034 0.00006 0.00074 0.00080 2.64303 R40 2.66194 0.00051 -0.00025 0.00046 0.00022 2.66216 R41 2.65373 0.00017 -0.00016 -0.00017 -0.00033 2.65340 R42 2.05129 0.00009 -0.00045 0.00054 0.00009 2.05138 R43 2.61138 0.00002 0.00024 0.00001 0.00025 2.61163 R44 2.04970 -0.00003 -0.00020 0.00015 -0.00006 2.04965 R45 2.62895 0.00024 0.00013 -0.00021 -0.00007 2.62888 R46 2.59859 -0.00023 0.00016 -0.00013 0.00003 2.59862 R47 2.60889 -0.00015 0.00043 -0.00010 0.00033 2.60922 R48 2.60134 -0.00016 0.00001 0.00005 0.00006 2.60140 R49 2.04950 -0.00011 -0.00005 -0.00025 -0.00030 2.04920 R50 2.70511 0.00001 -0.00002 0.00002 0.00001 2.70512 R51 2.70793 0.00001 -0.00008 0.00006 -0.00001 2.70791 R52 2.06715 0.00001 -0.00041 0.00021 -0.00020 2.06696 R53 2.07714 0.00004 -0.00033 0.00050 0.00017 2.07732 A1 1.96030 0.00020 -0.00067 -0.00362 -0.00363 1.95668 A2 1.96899 0.00004 0.00011 0.00365 0.00378 1.97277 A3 1.89499 -0.00019 0.00002 -0.00256 -0.00255 1.89244 A4 1.90616 -0.00020 0.00178 -0.00039 0.00085 1.90701 A5 1.86122 0.00003 -0.00082 0.00197 0.00099 1.86222 A6 1.86663 0.00013 -0.00052 0.00108 0.00057 1.86720 A7 2.07634 -0.00019 0.00242 -0.00261 0.00009 2.07643 A8 2.12955 0.00019 0.00002 0.00607 0.00635 2.13590 A9 1.98523 0.00007 0.00252 0.00257 0.00376 1.98900 A10 2.04764 -0.00017 -0.00112 -0.00397 -0.00459 2.04304 A11 2.16254 -0.00098 -0.00049 -0.00248 -0.00335 2.15919 A12 2.07299 0.00115 0.00178 0.00642 0.00783 2.08082 A13 2.01835 0.00004 -0.00210 -0.00595 -0.00779 2.01055 A14 1.84961 -0.00010 0.00090 0.00237 0.00310 1.85271 A15 1.88264 0.00001 0.00080 0.00064 0.00139 1.88403 A16 1.90214 0.00024 -0.00138 0.00284 0.00133 1.90347 A17 1.94851 -0.00037 0.00047 -0.00280 -0.00235 1.94616 A18 1.85320 0.00020 0.00168 0.00399 0.00568 1.85887 A19 2.13420 -0.00008 -0.00194 -0.00649 -0.00789 2.12631 A20 2.04368 0.00067 0.00225 0.00471 0.00647 2.05015 A21 2.09727 -0.00059 -0.00088 -0.00071 -0.00205 2.09522 A22 2.02954 0.00032 -0.00015 -0.00320 -0.00223 2.02731 A23 2.09711 0.00011 0.00064 0.00269 0.00277 2.09988 A24 2.15609 -0.00043 -0.00047 0.00063 -0.00042 2.15568 A25 1.92822 0.00020 -0.00021 0.00343 0.00322 1.93144 A26 1.92632 -0.00007 0.00051 -0.00164 -0.00113 1.92519 A27 1.88698 0.00005 -0.00069 -0.00074 -0.00143 1.88555 A28 1.89389 0.00007 0.00047 0.00087 0.00134 1.89523 A29 1.91314 -0.00023 0.00040 -0.00280 -0.00240 1.91074 A30 1.91536 -0.00002 -0.00048 0.00085 0.00036 1.91572 A31 1.91581 -0.00019 0.00100 -0.00245 -0.00082 1.91499 A32 1.95383 -0.00017 0.00163 0.00125 0.00265 1.95648 A33 1.86432 0.00002 -0.00303 -0.00113 -0.00436 1.85996 A34 1.94070 0.00040 0.00247 0.00114 0.00318 1.94388 A35 1.92001 -0.00002 0.00044 -0.00070 -0.00027 1.91974 A36 1.86694 -0.00005 -0.00275 0.00189 -0.00074 1.86620 A37 2.20894 -0.00027 -0.00099 -0.00028 -0.00101 2.20793 A38 2.15085 0.00073 0.00060 0.00146 0.00180 2.15265 A39 1.92270 -0.00045 0.00038 -0.00123 -0.00086 1.92184 A40 2.10040 0.00055 0.00020 0.00148 0.00188 2.10228 A41 1.86920 0.00005 -0.00039 0.00070 0.00032 1.86952 A42 2.31357 -0.00060 0.00019 -0.00220 -0.00224 2.31134 A43 1.90866 -0.00026 0.00128 0.00007 0.00160 1.91027 A44 1.91089 0.00002 -0.00054 0.00041 -0.00022 1.91067 A45 1.87397 0.00004 0.00105 -0.00065 0.00034 1.87431 A46 1.95883 0.00003 -0.00028 -0.00025 -0.00045 1.95838 A47 1.96390 0.00010 -0.00101 -0.00034 -0.00159 1.96230 A48 1.84468 0.00007 -0.00050 0.00078 0.00030 1.84499 A49 1.86017 0.00001 0.00061 -0.00022 0.00041 1.86058 A50 2.34911 -0.00045 -0.00049 -0.00058 -0.00109 2.34803 A51 2.07389 0.00043 -0.00012 0.00080 0.00068 2.07457 A52 1.87655 0.00017 -0.00008 -0.00006 -0.00017 1.87638 A53 2.13274 -0.00010 0.00025 -0.00014 0.00014 2.13288 A54 2.27378 -0.00007 -0.00017 0.00018 0.00004 2.27382 A55 1.89564 0.00022 -0.00050 0.00083 0.00034 1.89599 A56 2.17734 -0.00013 0.00050 -0.00006 0.00038 2.17772 A57 2.18475 -0.00005 0.00089 0.00073 0.00156 2.18631 A58 2.05216 -0.00009 0.00009 -0.00038 -0.00030 2.05186 A59 2.11613 0.00014 -0.00018 0.00044 0.00026 2.11639 A60 2.11489 -0.00005 0.00009 -0.00005 0.00004 2.11494 A61 2.11512 0.00008 -0.00028 0.00044 0.00015 2.11527 A62 2.08389 -0.00015 0.00018 -0.00057 -0.00039 2.08350 A63 2.08418 0.00007 0.00010 0.00013 0.00023 2.08441 A64 2.11414 -0.00018 -0.00009 -0.00023 -0.00032 2.11382 A65 2.08095 0.00014 0.00003 0.00035 0.00038 2.08132 A66 2.08809 0.00004 0.00006 -0.00011 -0.00005 2.08804 A67 2.07827 -0.00014 0.00014 -0.00047 -0.00033 2.07794 A68 2.10254 -0.00001 0.00015 -0.00012 0.00003 2.10257 A69 2.10235 0.00015 -0.00030 0.00061 0.00031 2.10266 A70 2.10245 0.00039 0.00107 0.00092 0.00198 2.10444 A71 2.07976 -0.00019 -0.00129 -0.00001 -0.00131 2.07845 A72 2.10017 -0.00019 0.00025 -0.00070 -0.00046 2.09971 A73 2.12610 0.00001 -0.00002 0.00019 0.00017 2.12627 A74 2.08130 0.00016 0.00025 0.00072 0.00097 2.08227 A75 2.07577 -0.00017 -0.00023 -0.00092 -0.00115 2.07462 A76 2.03942 0.00002 -0.00001 0.00004 0.00003 2.03945 A77 2.12515 -0.00004 0.00008 -0.00005 0.00003 2.12517 A78 2.11860 0.00002 -0.00006 -0.00001 -0.00007 2.11853 A79 2.12309 0.00008 0.00001 0.00014 0.00014 2.12323 A80 2.24423 -0.00002 0.00005 -0.00004 0.00001 2.24424 A81 1.91577 -0.00006 -0.00006 -0.00013 -0.00018 1.91559 A82 2.13121 -0.00003 -0.00007 -0.00015 -0.00022 2.13099 A83 1.91371 -0.00003 0.00010 -0.00014 -0.00004 1.91367 A84 2.23819 0.00006 -0.00003 0.00028 0.00024 2.23843 A85 2.04635 0.00012 -0.00014 0.00046 0.00032 2.04668 A86 2.11759 -0.00008 0.00004 -0.00036 -0.00032 2.11727 A87 2.11847 -0.00004 0.00011 -0.00006 0.00005 2.11852 A88 1.84211 0.00005 -0.00030 -0.00033 -0.00062 1.84149 A89 1.88694 -0.00008 0.00023 -0.00061 -0.00037 1.88656 A90 1.91014 0.00000 -0.00004 -0.00015 -0.00019 1.90995 A91 1.91139 0.00005 -0.00006 0.00035 0.00029 1.91167 A92 1.90919 -0.00001 0.00003 -0.00022 -0.00019 1.90899 A93 1.90927 0.00009 -0.00008 0.00057 0.00048 1.90975 A94 1.93624 -0.00005 -0.00007 0.00004 -0.00003 1.93621 A95 1.84142 0.00010 -0.00025 -0.00034 -0.00059 1.84083 D1 0.76791 -0.00009 -0.00939 0.01344 0.00426 0.77216 D2 -2.84962 0.00009 0.00204 0.02870 0.03081 -2.81881 D3 2.93144 -0.00018 -0.00743 0.01292 0.00548 2.93692 D4 -0.68609 0.00000 0.00399 0.02818 0.03203 -0.65406 D5 -1.28596 -0.00013 -0.00796 0.01480 0.00680 -1.27916 D6 1.37970 0.00006 0.00347 0.03006 0.03335 1.41305 D7 -0.54383 0.00008 0.00332 -0.01461 -0.01179 -0.55561 D8 2.62860 0.00002 0.00287 -0.01902 -0.01643 2.61217 D9 -2.74190 0.00005 0.00223 -0.01644 -0.01471 -2.75661 D10 0.43053 -0.00002 0.00178 -0.02085 -0.01936 0.41117 D11 1.52998 -0.00002 0.00238 -0.01854 -0.01632 1.51366 D12 -1.58077 -0.00008 0.00193 -0.02295 -0.02096 -1.60174 D13 0.85707 -0.00019 -0.00449 -0.01084 -0.01525 0.84182 D14 -1.29576 -0.00008 -0.00463 -0.01084 -0.01559 -1.31135 D15 2.99274 -0.00020 -0.00432 -0.01161 -0.01602 2.97672 D16 3.05013 -0.00005 -0.00392 -0.01321 -0.01657 3.03356 D17 0.89730 0.00006 -0.00406 -0.01321 -0.01692 0.88038 D18 -1.09738 -0.00007 -0.00376 -0.01398 -0.01735 -1.11473 D19 -1.22523 -0.00005 -0.00427 -0.01053 -0.01469 -1.23991 D20 2.90513 0.00006 -0.00441 -0.01053 -0.01504 2.89010 D21 0.91045 -0.00006 -0.00411 -0.01130 -0.01546 0.89499 D22 -0.35479 -0.00004 0.01496 0.01805 0.03262 -0.32217 D23 2.77977 0.00011 0.00850 0.01343 0.02179 2.80156 D24 -3.05806 -0.00025 0.00490 0.00293 0.00742 -3.05064 D25 0.07650 -0.00010 -0.00156 -0.00169 -0.00341 0.07309 D26 0.11219 -0.00008 -0.00043 -0.02847 -0.02881 0.08338 D27 2.27615 0.00018 0.00456 -0.02790 -0.02342 2.25273 D28 -1.96893 0.00003 0.00026 -0.02563 -0.02552 -1.99445 D29 2.80049 0.00003 0.01043 -0.01531 -0.00443 2.79605 D30 -1.31873 0.00028 0.01541 -0.01474 0.00095 -1.31778 D31 0.71937 0.00014 0.01111 -0.01247 -0.00115 0.71822 D32 -0.27710 0.00027 -0.01405 -0.04666 -0.06080 -0.33790 D33 -2.38630 0.00000 -0.01162 -0.04832 -0.05991 -2.44621 D34 1.91803 -0.00019 -0.01428 -0.05430 -0.06853 1.84950 D35 2.87115 0.00013 -0.00800 -0.04225 -0.05043 2.82072 D36 0.76195 -0.00013 -0.00557 -0.04391 -0.04955 0.71241 D37 -1.21690 -0.00032 -0.00823 -0.04988 -0.05817 -1.27507 D38 0.49859 -0.00010 0.00775 0.04695 0.05491 0.55351 D39 -2.77889 -0.00018 0.00226 0.02600 0.02833 -2.75056 D40 2.57917 -0.00002 0.00641 0.04819 0.05474 2.63391 D41 -0.69831 -0.00010 0.00093 0.02724 0.02816 -0.67016 D42 -1.66249 0.00017 0.00789 0.05320 0.06114 -1.60135 D43 1.34321 0.00009 0.00241 0.03225 0.03456 1.37777 D44 -0.06969 -0.00009 -0.00249 -0.01578 -0.01823 -0.08792 D45 3.03991 -0.00001 -0.00200 -0.01118 -0.01336 3.02656 D46 -3.07133 -0.00011 0.00308 0.00540 0.00840 -3.06293 D47 0.03827 -0.00003 0.00357 0.01001 0.01327 0.05155 D48 -0.95357 -0.00022 0.00338 -0.03738 -0.03391 -0.98748 D49 1.14105 -0.00006 0.00415 -0.03514 -0.03090 1.11016 D50 -3.04706 -0.00009 0.00343 -0.03554 -0.03200 -3.07906 D51 2.05516 -0.00026 -0.00204 -0.05835 -0.06050 1.99466 D52 -2.13340 -0.00010 -0.00127 -0.05611 -0.05748 -2.19088 D53 -0.03833 -0.00013 -0.00198 -0.05651 -0.05859 -0.09692 D54 0.28428 -0.00002 -0.00248 0.01276 0.01035 0.29462 D55 -2.90154 -0.00003 -0.00296 0.01129 0.00833 -2.89321 D56 -1.88732 0.00005 -0.00690 0.01211 0.00529 -1.88203 D57 1.21004 0.00004 -0.00739 0.01064 0.00327 1.21332 D58 2.33089 -0.00012 -0.00531 0.00951 0.00440 2.33528 D59 -0.85493 -0.00014 -0.00579 0.00804 0.00238 -0.85255 D60 -1.14783 -0.00016 -0.01519 -0.03374 -0.04918 -1.19701 D61 2.03665 -0.00029 -0.01579 -0.03930 -0.05534 1.98131 D62 1.00213 -0.00023 -0.01099 -0.03518 -0.04595 0.95618 D63 -2.09658 -0.00037 -0.01159 -0.04073 -0.05211 -2.14868 D64 3.09883 -0.00005 -0.01073 -0.03420 -0.04490 3.05393 D65 0.00012 -0.00019 -0.01132 -0.03975 -0.05106 -0.05093 D66 -0.05141 0.00001 0.00152 0.00324 0.00474 -0.04667 D67 3.08609 0.00003 -0.00028 -0.00073 -0.00103 3.08505 D68 3.12959 0.00000 0.00195 0.00449 0.00647 3.13606 D69 -0.01610 0.00001 0.00014 0.00052 0.00070 -0.01540 D70 -3.07459 0.00000 0.00006 0.00052 0.00061 -3.07398 D71 -0.16361 0.00017 0.00389 0.00730 0.01121 -0.15240 D72 0.02916 -0.00001 -0.00038 -0.00072 -0.00113 0.02803 D73 2.94014 0.00015 0.00345 0.00606 0.00947 2.94961 D74 -0.53175 0.00001 0.00187 -0.00502 -0.00318 -0.53493 D75 1.59244 -0.00012 0.00190 -0.00463 -0.00264 1.58979 D76 -2.61264 0.00007 0.00033 -0.00404 -0.00367 -2.61632 D77 2.61516 -0.00001 0.00421 0.00011 0.00428 2.61944 D78 -1.54384 -0.00014 0.00424 0.00051 0.00482 -1.53902 D79 0.53426 0.00004 0.00268 0.00109 0.00379 0.53805 D80 -0.00249 -0.00001 0.00013 -0.00013 -0.00002 -0.00252 D81 3.13624 0.00002 0.00026 -0.00035 -0.00010 3.13614 D82 3.13430 0.00002 -0.00201 -0.00476 -0.00675 3.12755 D83 -0.01015 0.00004 -0.00187 -0.00498 -0.00683 -0.01697 D84 0.01987 0.00000 -0.00035 -0.00030 -0.00065 0.01922 D85 -3.13612 0.00001 0.00019 -0.00100 -0.00081 -3.13693 D86 -3.11940 -0.00002 -0.00046 -0.00012 -0.00058 -3.11998 D87 0.00779 -0.00001 0.00008 -0.00082 -0.00075 0.00705 D88 3.13440 0.00002 -0.00072 0.00181 0.00109 3.13549 D89 0.00099 -0.00004 0.00055 0.00013 0.00068 0.00167 D90 -0.01031 0.00004 -0.00057 0.00157 0.00100 -0.00932 D91 3.13946 -0.00002 0.00070 -0.00011 0.00059 3.14005 D92 -0.02991 0.00000 0.00046 0.00060 0.00107 -0.02884 D93 -2.93967 -0.00016 -0.00330 -0.00609 -0.00940 -2.94907 D94 3.12765 -0.00001 -0.00014 0.00138 0.00126 3.12891 D95 0.21790 -0.00016 -0.00390 -0.00531 -0.00922 0.20868 D96 0.00060 -0.00003 0.00036 -0.00037 0.00000 0.00060 D97 3.13953 0.00003 -0.00055 0.00115 0.00060 3.14013 D98 3.12420 -0.00002 0.00104 -0.00124 -0.00021 3.12399 D99 -0.02006 0.00004 0.00012 0.00027 0.00039 -0.01967 D100 -0.00640 0.00003 -0.00031 0.00081 0.00050 -0.00590 D101 3.13693 0.00004 -0.00058 0.00115 0.00057 3.13750 D102 3.13785 -0.00002 0.00060 -0.00071 -0.00011 3.13775 D103 -0.00200 -0.00002 0.00033 -0.00036 -0.00003 -0.00203 D104 0.00380 0.00000 -0.00019 -0.00005 -0.00023 0.00357 D105 -3.13858 0.00001 -0.00028 0.00030 0.00002 -3.13857 D106 -3.13952 0.00000 0.00009 -0.00040 -0.00031 -3.13983 D107 0.00127 0.00000 -0.00001 -0.00005 -0.00006 0.00121 D108 0.00482 -0.00005 0.00063 -0.00117 -0.00054 0.00428 D109 3.13823 0.00002 -0.00064 0.00051 -0.00014 3.13810 D110 -3.13598 -0.00005 0.00072 -0.00152 -0.00079 -3.13677 D111 -0.00256 0.00001 -0.00055 0.00016 -0.00038 -0.00295 D112 -3.10453 -0.00014 0.00044 -0.00574 -0.00531 -3.10985 D113 0.03227 -0.00014 0.00038 -0.00688 -0.00651 0.02575 D114 -0.00633 0.00000 0.00100 -0.00010 0.00090 -0.00543 D115 3.13047 0.00000 0.00094 -0.00124 -0.00030 3.13017 D116 3.09887 0.00010 0.00054 0.00401 0.00454 3.10341 D117 -0.08416 0.00011 0.00077 0.00497 0.00574 -0.07842 D118 0.00011 -0.00006 -0.00008 -0.00158 -0.00166 -0.00156 D119 3.10026 -0.00004 0.00015 -0.00062 -0.00047 3.09980 D120 0.00760 0.00005 -0.00117 0.00169 0.00052 0.00812 D121 -3.14113 0.00001 -0.00010 -0.00050 -0.00059 3.14146 D122 -3.12921 0.00005 -0.00111 0.00282 0.00171 -3.12751 D123 0.00524 0.00001 -0.00004 0.00064 0.00060 0.00584 D124 -0.00291 -0.00006 0.00047 -0.00161 -0.00114 -0.00404 D125 3.12230 -0.00010 0.00052 -0.00424 -0.00372 3.11859 D126 -3.13739 -0.00001 -0.00060 0.00057 -0.00003 -3.13742 D127 -0.01218 -0.00005 -0.00055 -0.00206 -0.00261 -0.01479 D128 -0.00321 0.00001 0.00042 -0.00007 0.00035 -0.00286 D129 3.12654 0.00000 -0.00009 -0.00102 -0.00111 3.12543 D130 -3.13120 0.00004 0.00038 0.00211 0.00249 -3.12871 D131 -0.00144 0.00003 -0.00013 0.00116 0.00103 -0.00042 D132 3.03133 -0.00003 -0.00049 -0.00245 -0.00295 3.02838 D133 -0.12509 -0.00007 -0.00045 -0.00483 -0.00528 -0.13036 D134 0.00458 0.00005 -0.00061 0.00168 0.00107 0.00565 D135 -3.09556 0.00004 -0.00084 0.00073 -0.00012 -3.09567 D136 -3.12282 0.00006 0.00000 0.00282 0.00283 -3.11999 D137 0.06023 0.00005 -0.00023 0.00187 0.00164 0.06187 D138 0.12748 0.00002 0.00065 0.00304 0.00369 0.13117 D139 -3.02689 0.00001 0.00010 0.00201 0.00211 -3.02477 D140 -0.20384 -0.00004 -0.00097 -0.00597 -0.00694 -0.21078 D141 -2.28200 0.00001 -0.00111 -0.00527 -0.00638 -2.28838 D142 1.87512 0.00005 -0.00096 -0.00545 -0.00641 1.86871 D143 0.20295 0.00007 0.00090 0.00665 0.00755 0.21050 D144 2.28172 0.00001 0.00099 0.00600 0.00699 2.28871 D145 -1.87735 0.00000 0.00087 0.00627 0.00714 -1.87021 Item Value Threshold Converged? Maximum Force 0.001381 0.000450 NO RMS Force 0.000224 0.000300 YES Maximum Displacement 0.234766 0.001800 NO RMS Displacement 0.043830 0.001200 NO Predicted change in Energy=-9.132954D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.401155 -0.515443 0.095466 2 7 0 0.035444 0.151856 1.372312 3 6 0 0.550466 1.389141 1.644280 4 6 0 1.779834 1.817649 0.852308 5 7 0 2.522056 0.736505 0.230679 6 6 0 1.907143 -0.396304 -0.210823 7 8 0 2.481338 -1.275511 -0.842790 8 6 0 3.919853 0.982754 -0.097110 9 1 0 4.015727 1.858834 -0.751531 10 1 0 4.498765 1.163826 0.816461 11 1 0 4.306252 0.102405 -0.609677 12 1 0 2.431515 2.337532 1.559888 13 1 0 1.461035 2.568734 0.109677 14 8 0 0.068350 2.161480 2.465618 15 6 0 -1.234882 -0.148105 2.095446 16 6 0 -1.959028 -1.259291 1.403935 17 6 0 -1.431170 -2.131173 0.494473 18 6 0 -0.009622 -1.995623 0.051477 19 1 0 0.677035 -2.584754 0.673856 20 1 0 0.143579 -2.346965 -0.972456 21 6 0 -2.468050 -3.070431 0.156952 22 6 0 -3.615417 -2.700685 0.916658 23 7 0 -3.282665 -1.575420 1.653348 24 1 0 -3.837997 -1.181354 2.397945 25 6 0 -4.817962 -3.407147 0.840516 26 6 0 -4.867062 -4.504233 -0.013452 27 6 0 -3.746526 -4.884099 -0.778935 28 6 0 -2.552396 -4.177564 -0.703372 29 1 0 -1.693439 -4.481698 -1.296134 30 1 0 -3.820800 -5.744770 -1.437967 31 1 0 -5.786722 -5.077278 -0.092590 32 1 0 -5.683590 -3.112284 1.428181 33 6 0 -0.993737 -0.473347 3.574721 34 6 0 -0.339564 -1.652340 3.946468 35 6 0 -0.138260 -1.994371 5.293333 36 6 0 -0.626549 -1.114411 6.240545 37 6 0 -1.282417 0.057808 5.878581 38 6 0 -1.479854 0.410330 4.558282 39 1 0 -1.955239 1.347007 4.288923 40 8 0 -1.680195 0.733817 7.009869 41 6 0 -1.090158 0.026611 8.105714 42 8 0 -0.586214 -1.220262 7.611003 43 1 0 -1.851751 -0.166090 8.866772 44 1 0 -0.260981 0.617230 8.520479 45 1 0 0.369086 -2.909012 5.580468 46 1 0 0.019060 -2.326856 3.175220 47 1 0 -1.836947 0.768946 2.063962 48 1 0 -0.130702 -0.008876 -0.727556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.486394 0.000000 3 C 2.459382 1.367511 0.000000 4 C 2.813697 2.467421 1.523872 0.000000 5 N 2.466552 2.797923 2.512243 1.451271 0.000000 6 C 1.541431 2.511982 2.910291 2.459277 1.362460 7 O 2.405242 3.595337 4.124822 3.596263 2.280834 8 C 3.829219 4.235354 3.814493 2.485583 1.456682 9 H 4.406782 4.823602 4.238933 2.751947 2.110785 10 H 4.486668 4.610237 4.040435 2.796668 2.105498 11 H 4.016061 4.708558 4.565297 3.385594 2.071627 12 H 3.795572 3.248618 2.108296 1.093451 2.082854 13 H 3.261242 3.076987 2.139061 1.103296 2.120724 14 O 3.590863 2.288010 1.226189 2.377008 3.611949 15 C 2.609881 1.492190 2.398780 3.807637 4.286546 16 C 2.799262 2.443411 3.656435 4.873495 5.043793 17 C 2.475319 2.851979 4.200184 5.102136 4.890926 18 C 1.536751 2.521567 3.782505 4.287718 3.729078 19 H 2.166262 2.896293 4.092625 4.541934 3.825083 20 H 2.135714 3.428372 4.579449 4.832298 4.075840 21 C 3.842405 4.257665 5.586713 6.513169 6.276890 22 C 4.645695 4.655470 5.883085 7.037629 7.067773 23 N 4.137762 3.751308 4.845781 6.146827 6.408101 24 H 4.869831 4.222904 5.141407 6.553094 6.987524 25 C 6.013005 6.041925 7.243648 8.416029 8.450894 26 C 6.608813 6.901744 8.174934 9.213955 9.062229 27 C 6.087117 6.655224 7.980580 8.838272 8.479719 28 C 4.772078 5.454288 6.791717 7.558501 7.125348 29 H 4.696280 5.619560 6.938868 7.507409 6.879766 30 H 6.893633 7.585413 8.916328 9.685177 9.220799 31 H 7.689962 7.961621 9.219070 10.280352 10.145953 32 H 6.748617 6.585217 7.692397 8.963179 9.142199 33 C 3.748694 2.510119 3.095162 4.511418 5.000715 34 C 4.083064 3.165760 3.916993 5.109452 5.263319 35 C 5.431023 4.473351 5.023752 6.159001 6.337619 36 C 6.259148 5.073595 5.364587 6.589443 7.032644 37 C 6.050409 4.695962 4.802209 6.143114 6.843495 38 C 4.930717 3.537420 3.683976 5.132286 5.903373 39 H 5.158139 3.727979 3.643415 5.097313 6.073567 40 O 7.328141 5.921499 5.847636 7.145772 7.975985 41 C 8.165899 6.827984 6.804283 8.003535 8.692997 42 O 7.612816 6.417978 6.610810 7.778628 8.243752 43 H 9.062751 7.734956 7.768770 9.019716 9.722498 44 H 8.526559 7.169430 6.966807 8.025384 8.745301 45 H 5.984601 5.214290 5.831003 6.832792 6.822412 46 H 3.593341 3.065088 4.053986 5.066870 4.931479 47 H 3.245571 2.089265 2.502102 3.955880 4.728940 48 H 1.103108 2.112554 2.836203 3.079336 2.917350 6 7 8 9 10 6 C 0.000000 7 O 1.225597 0.000000 8 C 2.442485 2.779411 0.000000 9 H 3.134348 3.490959 1.097713 0.000000 10 H 3.194655 3.574002 1.096603 1.781841 0.000000 11 H 2.482643 2.298544 1.089515 1.785937 1.788168 12 H 3.299127 4.339289 2.606955 2.842804 2.490741 13 H 3.015490 4.089796 2.933237 2.787847 3.420688 14 O 4.133613 5.346119 4.773997 5.101316 4.831522 15 C 3.905484 4.869761 5.714669 6.300951 6.019275 16 C 4.277788 4.976434 6.468474 7.075765 6.922407 17 C 3.827734 4.222340 6.219322 6.865958 6.791526 18 C 2.510102 2.742837 4.932908 5.630728 5.558135 19 H 2.661792 2.696264 4.882353 5.737949 5.355166 20 H 2.737758 2.574867 5.110137 5.721108 5.873118 21 C 5.140868 5.358886 7.569554 8.195264 8.179266 22 C 6.089340 6.503630 8.448417 9.044691 8.988016 23 N 5.639109 6.288432 7.841213 8.416892 8.291833 24 H 6.358350 7.102480 8.431661 8.991270 8.803554 25 C 7.442952 7.788272 9.823430 10.406692 10.377657 26 C 7.924891 8.069165 10.359725 10.951590 10.978814 27 C 7.240652 7.198075 9.677718 10.282046 10.349276 28 C 5.867539 5.812041 8.299785 8.920799 8.975478 29 H 5.552705 5.283362 7.925082 8.549474 8.641665 30 H 7.932296 7.748901 10.342881 10.940620 11.046552 31 H 9.006723 9.131104 11.442972 12.026299 12.065198 32 H 8.226914 8.671626 10.550922 11.114851 11.060726 33 C 4.769841 5.677501 6.304438 7.017853 6.360496 34 C 4.889620 5.571039 6.437148 7.305347 6.413826 35 C 6.085493 6.710518 7.374851 8.285118 7.177645 36 C 6.968172 7.736831 8.076741 8.903934 7.802557 37 C 6.889147 7.817955 7.976717 8.675967 7.763401 38 C 5.904809 6.906858 7.152425 7.777769 7.093156 39 H 6.181007 7.272915 7.340754 7.830746 7.331147 40 O 8.141534 9.111532 9.051611 9.692705 8.759153 41 C 8.850280 9.722491 9.659231 10.386428 9.255405 42 O 8.250860 8.993306 9.196354 10.029490 8.815140 43 H 9.827768 10.690280 10.722987 11.447243 10.339499 44 H 9.053377 9.938490 9.585188 10.286009 9.072257 45 H 6.497567 6.956162 7.745236 8.724939 7.505866 46 H 4.330955 4.828306 6.072713 6.993763 6.149501 47 H 4.533284 5.592548 6.152779 6.585488 6.469422 48 H 2.137739 2.905236 4.217557 4.547724 5.019081 11 12 13 14 15 11 H 0.000000 12 H 3.635580 0.000000 13 H 3.833472 1.760227 0.000000 14 O 5.626459 2.536906 2.766927 0.000000 15 C 6.171273 4.461803 4.311898 2.677616 0.000000 16 C 6.720311 5.677881 5.293932 4.115715 1.495764 17 C 6.255080 6.002064 5.531911 4.955890 2.556209 18 C 4.844131 5.197180 4.795786 4.807875 3.015360 19 H 4.694624 5.300203 5.243223 5.109564 3.407874 20 H 4.843435 5.795854 5.202960 5.670281 4.018354 21 C 7.519692 7.431018 6.873145 6.255890 3.717318 22 C 8.540483 7.897010 7.361274 6.293653 3.684040 23 N 8.094939 6.926167 6.485339 5.084634 2.534974 24 H 8.776253 7.238210 6.883246 5.141855 2.816969 25 C 9.882879 9.277594 8.698912 7.584630 5.003465 26 C 10.282329 10.126913 9.491408 8.656547 6.051118 27 C 9.473178 9.787249 9.135264 8.644108 6.082768 28 C 8.085045 8.509300 7.891844 7.556076 5.079937 29 H 7.581656 8.466050 7.850834 7.834953 5.522057 30 H 10.046119 10.649047 9.970323 9.637026 7.105959 31 H 11.356259 11.191493 10.537191 9.655357 7.057159 32 H 10.690371 9.776133 9.222694 7.872336 5.387263 33 C 6.777209 4.867540 5.223666 3.049664 1.533684 34 C 6.739524 5.412368 5.981687 4.111512 2.547665 35 C 7.680864 6.269588 7.088720 5.030880 3.851981 36 C 8.528699 6.570861 7.450577 5.046228 4.299495 37 C 8.563451 6.135270 6.863783 4.230641 3.789032 38 C 7.764125 5.291813 5.753053 3.137308 2.537207 39 H 8.046837 5.260455 5.534405 2.843013 2.750566 40 O 9.710495 7.012871 7.800442 5.074037 5.012748 41 C 10.251098 7.783982 8.769696 6.140886 6.014548 42 O 9.657393 7.640719 8.649717 6.191899 5.656117 43 H 11.304697 8.832047 9.754001 7.076662 6.799390 44 H 10.221761 7.658903 8.804277 6.257356 6.543337 45 H 7.930183 6.924226 7.818415 5.958408 4.726595 46 H 6.213434 5.494156 5.953457 4.544351 2.735917 47 H 6.732868 4.575404 4.234991 2.393874 1.097477 48 H 4.439914 4.159686 3.143033 3.866061 3.034459 16 17 18 19 20 16 C 0.000000 17 C 1.365992 0.000000 18 C 2.484253 1.495132 0.000000 19 H 3.039523 2.163896 1.098148 0.000000 20 H 3.354285 2.162934 1.093321 1.746843 0.000000 21 C 2.257055 1.439182 2.685183 3.224071 2.935911 22 C 2.249151 2.296414 3.774574 4.300877 4.221839 23 N 1.383531 2.253860 3.668156 4.202069 4.385120 24 H 2.127123 3.212192 4.563486 5.032646 5.345204 25 C 3.619976 3.635686 5.072979 5.558696 5.387741 26 C 4.582062 4.206513 5.467364 5.907098 5.538955 27 C 4.593398 3.815894 4.795554 5.192830 4.648379 28 C 3.648170 2.622917 3.434584 3.855259 3.269829 29 H 4.212460 2.966483 3.291180 3.619171 2.834870 30 H 5.626911 4.743706 5.549742 5.888635 5.241955 31 H 5.609621 5.291031 6.549217 6.969955 6.587659 32 H 4.160112 4.462898 5.944422 6.426885 6.348596 33 C 2.502360 3.525289 3.962203 3.957845 5.047846 34 C 3.040004 3.652007 3.923985 3.551459 4.991166 35 C 4.356943 4.971860 5.243434 4.727878 6.282027 36 C 5.018893 5.890549 6.281854 5.903327 7.357967 37 C 4.713279 5.813981 6.308068 6.157252 7.399534 38 C 3.600992 4.793344 5.316153 5.358308 6.389622 39 H 3.887924 5.173996 5.737120 5.954521 6.762586 40 O 5.956234 7.121838 7.658974 7.530904 8.748422 41 C 6.879121 7.918542 8.374229 8.073086 9.464097 42 O 6.357187 7.224175 7.621028 7.182036 8.687797 43 H 7.543244 8.610101 9.189671 8.908905 10.273655 44 H 7.553137 8.563867 8.866463 8.526551 9.953187 45 H 5.058174 5.450991 5.616711 4.926949 6.580849 46 H 2.861814 3.054155 3.141386 2.599282 4.149593 47 H 2.136419 3.322445 3.877119 4.415858 4.780295 48 H 3.074015 2.772854 2.137455 3.041634 2.366826 21 22 23 24 25 21 C 0.000000 22 C 1.424892 0.000000 23 N 2.266684 1.385517 0.000000 24 H 3.235339 2.133569 1.009013 0.000000 25 C 2.470370 1.396782 2.524491 2.887918 0.000000 26 C 2.800015 2.384220 3.723772 4.232651 1.391140 27 C 2.408273 2.767585 4.132617 4.879678 2.439669 28 C 1.404640 2.436326 3.585885 4.499801 2.847793 29 H 2.168676 3.429644 4.435260 5.397927 3.934791 30 H 3.394966 3.853946 5.218170 5.961484 3.413254 31 H 3.886296 3.373625 4.645601 5.017820 2.144416 32 H 3.457958 2.169887 2.859561 2.841680 1.087017 33 C 4.538677 4.347360 3.185189 3.158463 5.541458 34 C 4.571855 4.583665 3.731777 3.854709 5.725586 35 C 5.741797 5.634251 4.828280 4.767842 6.612347 36 C 6.650357 6.308199 5.320701 5.008338 7.210055 37 C 6.627868 6.137821 4.951870 4.492364 7.063150 38 C 5.697713 5.244089 3.953729 3.572303 6.287915 39 H 6.070413 5.523782 4.153179 3.676028 6.533657 40 O 7.877531 7.257280 6.049199 5.440021 8.065611 41 C 8.641358 8.093058 7.000472 6.448908 8.858347 42 O 7.907421 7.495463 6.549094 6.144231 8.278264 43 H 9.201956 8.528716 7.487804 6.842635 9.150063 44 H 9.403115 8.948680 7.816378 7.315419 9.795076 45 H 6.122902 6.137654 5.525941 5.550928 7.044201 46 H 3.981025 4.295378 3.712430 4.097953 5.478563 47 H 4.333104 4.064185 2.784737 2.814146 5.274753 48 H 3.952046 4.700267 4.249428 4.988737 5.998125 26 27 28 29 30 26 C 0.000000 27 C 1.409207 0.000000 28 C 2.437290 1.389550 0.000000 29 H 3.423108 2.155131 1.087048 0.000000 30 H 2.159361 1.086552 2.145837 2.478132 0.000000 31 H 1.086471 2.161201 3.412244 4.307924 2.473951 32 H 2.163919 3.429709 3.934808 5.021802 4.314484 33 C 6.642715 6.781365 5.869644 6.346785 7.804309 34 C 6.656763 6.661914 5.735363 6.109264 7.606519 35 C 7.538099 7.631681 6.823112 7.212936 8.540316 36 C 8.281625 8.556747 7.830056 8.323365 9.518562 37 C 8.269095 8.649670 7.929270 8.500152 9.677044 38 C 7.518434 7.852049 7.062869 7.632283 8.906194 39 H 7.824714 8.229130 7.469972 8.076831 9.304348 40 O 9.323107 9.823247 9.185668 9.807725 10.859108 41 C 10.035656 10.493253 9.869813 10.444306 11.482469 42 O 9.340365 9.685161 9.041036 9.549869 10.621562 43 H 10.332955 10.903644 10.400504 11.042382 11.882192 44 H 10.966920 11.353094 10.645189 11.154231 12.341718 45 H 7.826488 7.828234 7.044922 7.349490 8.651885 46 H 6.227583 6.029467 5.008091 5.250619 6.907109 47 H 6.426792 6.609499 5.712964 6.235391 7.656872 48 H 6.568964 6.069977 4.821114 4.771955 6.857258 31 32 33 34 35 31 H 0.000000 32 H 2.486882 0.000000 33 C 7.590656 5.793646 0.000000 34 C 7.597086 6.085377 1.398630 0.000000 35 C 8.391520 6.851264 2.449282 1.404120 0.000000 36 C 9.079664 7.261130 2.766299 2.373714 1.382015 37 C 9.072637 7.016114 2.381855 2.747115 2.421374 38 C 8.384126 6.314882 1.408754 2.434993 2.850047 39 H 8.668873 6.478404 2.179050 3.423998 3.933835 40 O 10.053722 7.872414 3.705228 4.107977 3.573104 41 C 10.738695 8.691474 4.559512 4.547702 3.591652 42 O 10.063160 8.233485 4.124989 3.698154 2.484251 43 H 10.948696 8.871059 5.369954 5.357709 4.364417 44 H 11.710943 9.675466 5.117305 5.106731 4.153311 45 H 8.647482 7.342867 3.436972 2.179763 1.084627 46 H 7.207670 6.015751 2.149618 1.085544 2.149814 47 H 7.377654 5.501348 2.129950 3.413006 4.577149 48 H 7.621184 6.716614 4.412499 4.958941 6.339823 36 37 38 39 40 36 C 0.000000 37 C 1.391143 0.000000 38 C 2.425485 1.380740 0.000000 39 H 3.410693 2.154468 1.084392 0.000000 40 O 2.262295 1.376601 2.480940 2.802713 0.000000 41 C 2.235110 2.235634 3.589342 4.130339 1.431489 42 O 1.375131 2.262620 3.574428 4.416029 2.318746 43 H 3.049181 3.050174 4.362758 4.822538 2.070592 44 H 2.886229 2.887197 4.150598 4.616183 2.075982 45 H 2.155825 3.408571 3.934651 5.018393 4.417346 46 H 3.359026 3.832575 3.413473 4.316881 5.192276 47 H 4.738770 3.919762 2.545143 2.301869 4.948516 48 H 7.072659 6.706112 5.471382 5.507487 7.925924 41 42 43 44 45 41 C 0.000000 42 O 1.432966 0.000000 43 H 1.093786 2.071188 0.000000 44 H 1.099270 2.075885 1.806671 0.000000 45 H 4.138132 2.808477 4.822399 4.634115 0.000000 46 H 5.574849 4.611624 6.368879 6.108834 2.499329 47 H 6.132823 6.024197 6.866785 6.647804 5.546150 48 H 8.885295 8.438395 9.748737 9.270120 6.960729 46 47 48 46 H 0.000000 47 H 3.776725 0.000000 48 H 4.541709 3.362863 0.000000 Stoichiometry C22H19N3O4 Framework group C1[X(C22H19N3O4)] Deg. of freedom 138 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 1.485139 1.961820 -0.158030 2 7 0 0.142996 1.500278 -0.599617 3 6 0 -0.701637 2.394686 -1.196874 4 6 0 -0.403423 3.874636 -0.989508 5 7 0 0.449742 4.180054 0.144078 6 6 0 1.422427 3.322847 0.562859 7 8 0 2.234815 3.597034 1.438607 8 6 0 0.375220 5.525317 0.697825 9 1 0 0.585189 6.274952 -0.076084 10 1 0 -0.625207 5.714256 1.105238 11 1 0 1.117306 5.604937 1.491558 12 1 0 -1.371543 4.363344 -0.849706 13 1 0 0.015450 4.272021 -1.929663 14 8 0 -1.657332 2.068321 -1.892341 15 6 0 -0.138177 0.076491 -0.946610 16 6 0 1.069934 -0.759516 -0.665774 17 6 0 2.136095 -0.410856 0.113758 18 6 0 2.204974 0.944520 0.741159 19 1 0 1.757339 0.960992 1.743795 20 1 0 3.233298 1.292689 0.870306 21 6 0 3.017830 -1.547430 0.158357 22 6 0 2.408100 -2.566892 -0.628564 23 7 0 1.228718 -2.049642 -1.139610 24 1 0 0.509425 -2.585634 -1.601602 25 6 0 2.993321 -3.823199 -0.802373 26 6 0 4.211788 -4.058276 -0.173608 27 6 0 4.835925 -3.062556 0.604119 28 6 0 4.252799 -1.812612 0.772802 29 1 0 4.741837 -1.053239 1.377671 30 1 0 5.788908 -3.279339 1.078907 31 1 0 4.691349 -5.026700 -0.285839 32 1 0 2.513881 -4.590302 -1.405113 33 6 0 -1.373472 -0.462605 -0.214758 34 6 0 -1.351091 -0.658032 1.169970 35 6 0 -2.453657 -1.185292 1.861274 36 6 0 -3.564390 -1.513543 1.107292 37 6 0 -3.592430 -1.326492 -0.270934 38 6 0 -2.518603 -0.801432 -0.962058 39 1 0 -2.568071 -0.621336 -2.030245 40 8 0 -4.801955 -1.752741 -0.771324 41 6 0 -5.606059 -2.052313 0.374465 42 8 0 -4.753321 -2.063166 1.526034 43 1 0 -6.061981 -3.038877 0.251194 44 1 0 -6.375296 -1.276583 0.496577 45 1 0 -2.435142 -1.336531 2.935145 46 1 0 -0.456325 -0.401255 1.728419 47 1 0 -0.367948 0.055379 -2.019557 48 1 0 2.116005 2.105186 -1.051507 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1738216 0.1438396 0.0891125 Standard basis: 6-31G(d) (6D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 888 primitive gaussians, 473 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2717.2584422186 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 473 RedAO= T EigKep= 3.43D-04 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-13362/179473/Gau-10091.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999646 -0.001059 0.000723 -0.026590 Ang= -3.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1314.94004479 A.U. after 12 cycles NFock= 12 Conv=0.86D-08 -V/T= 2.0093 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 0.000305523 0.000431461 0.000256873 2 7 0.000246952 -0.000817458 -0.000620155 3 6 -0.000119872 0.001492818 0.000019857 4 6 -0.000164889 -0.000392870 0.000099457 5 7 0.000147642 0.000172853 0.000082774 6 6 -0.000484033 0.000055406 0.000143122 7 8 0.000114931 -0.000356540 -0.000361839 8 6 -0.000285211 -0.000126847 0.000210477 9 1 0.000143788 -0.000057009 -0.000262257 10 1 -0.000095026 0.000087878 0.000030840 11 1 0.000044291 0.000103136 -0.000018891 12 1 0.000133996 0.000272160 0.000310011 13 1 0.000064982 -0.000204427 0.000175485 14 8 0.000455827 -0.000405880 -0.000467062 15 6 -0.000479241 -0.000295199 0.000021384 16 6 -0.000276190 0.000646592 0.000438287 17 6 0.001023928 0.000340029 0.000114489 18 6 -0.000260453 -0.000599648 -0.000263484 19 1 0.000030742 0.000055232 0.000123697 20 1 -0.000013901 0.000157663 0.000075839 21 6 -0.000883935 -0.000218044 -0.000229850 22 6 0.000633012 0.000767716 0.000020436 23 7 0.000264094 -0.000933034 -0.000052063 24 1 -0.000154828 0.000207433 -0.000294293 25 6 -0.000328682 -0.000077857 0.000327521 26 6 0.000188945 -0.000064308 -0.000166111 27 6 -0.000299646 -0.000114624 -0.000042568 28 6 0.000478869 -0.000084906 0.000022913 29 1 0.000008590 0.000072780 -0.000023221 30 1 0.000019131 0.000000328 -0.000015170 31 1 -0.000061046 0.000022735 0.000045888 32 1 -0.000035031 -0.000049601 -0.000069629 33 6 -0.000116711 -0.000340146 -0.000159905 34 6 -0.000071778 0.000066915 -0.000191767 35 6 0.000083073 -0.000003545 0.000406286 36 6 0.000280183 -0.000293103 0.000213212 37 6 -0.000169068 0.000449077 -0.000446239 38 6 0.000029438 0.000410499 0.000922195 39 1 0.000108506 -0.000157398 -0.000043591 40 8 0.000034931 -0.000165043 0.000008065 41 6 -0.000002145 0.000031753 -0.000067787 42 8 -0.000139481 0.000022379 -0.000256999 43 1 0.000014355 0.000001177 0.000043455 44 1 0.000006819 0.000033958 0.000042281 45 1 0.000016815 0.000010601 -0.000041815 46 1 -0.000076489 -0.000111887 -0.000058073 47 1 -0.000300268 -0.000093740 -0.000052918 48 1 -0.000061440 0.000050539 0.000050844 ------------------------------------------------------------------- Cartesian Forces: Max 0.001492818 RMS 0.000314924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000846334 RMS 0.000157910 Search for a local minimum. Step number 25 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 DE= -1.54D-04 DEPred=-9.13D-05 R= 1.68D+00 TightC=F SS= 1.41D+00 RLast= 2.74D-01 DXNew= 4.5551D+00 8.2093D-01 Trust test= 1.68D+00 RLast= 2.74D-01 DXMaxT set to 2.71D+00 ITU= 1 1 1 1 1 1 1 1 0 -1 1 1 0 -1 1 1 1 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00054 0.00176 0.00390 0.00611 0.00766 Eigenvalues --- 0.00917 0.01268 0.01341 0.01468 0.01724 Eigenvalues --- 0.01754 0.01909 0.02196 0.02552 0.02672 Eigenvalues --- 0.02752 0.02789 0.02807 0.02810 0.02817 Eigenvalues --- 0.02818 0.02820 0.02836 0.02860 0.02862 Eigenvalues --- 0.02865 0.02866 0.02877 0.02879 0.02904 Eigenvalues --- 0.03040 0.03110 0.03499 0.03782 0.04046 Eigenvalues --- 0.04779 0.05457 0.05857 0.06172 0.06405 Eigenvalues --- 0.06539 0.06734 0.07225 0.07518 0.07551 Eigenvalues --- 0.07788 0.08826 0.09822 0.09970 0.10800 Eigenvalues --- 0.11781 0.11821 0.12034 0.15427 0.15899 Eigenvalues --- 0.15956 0.15995 0.15999 0.16000 0.16002 Eigenvalues --- 0.16006 0.16036 0.16300 0.17278 0.18481 Eigenvalues --- 0.19122 0.19957 0.20534 0.21786 0.21988 Eigenvalues --- 0.22226 0.22419 0.22564 0.23379 0.23575 Eigenvalues --- 0.23798 0.24082 0.24491 0.24645 0.24901 Eigenvalues --- 0.24990 0.25279 0.26022 0.27041 0.27607 Eigenvalues --- 0.28422 0.28645 0.30400 0.30921 0.31336 Eigenvalues --- 0.31657 0.31761 0.31813 0.32087 0.32095 Eigenvalues --- 0.32145 0.32155 0.32217 0.32322 0.32769 Eigenvalues --- 0.32953 0.33252 0.33303 0.33307 0.33331 Eigenvalues --- 0.33368 0.33401 0.33615 0.34371 0.34752 Eigenvalues --- 0.36044 0.37303 0.37774 0.39549 0.39903 Eigenvalues --- 0.41486 0.43636 0.45829 0.48323 0.49028 Eigenvalues --- 0.49798 0.50591 0.50965 0.51460 0.52739 Eigenvalues --- 0.53127 0.53994 0.55717 0.55774 0.56209 Eigenvalues --- 0.56789 0.56922 0.57185 0.57776 0.61201 Eigenvalues --- 0.73945 1.00317 1.00975 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.82700822D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.77770 -0.96126 -0.39619 0.65859 -0.07884 Iteration 1 RMS(Cart)= 0.04524492 RMS(Int)= 0.00085524 Iteration 2 RMS(Cart)= 0.00109633 RMS(Int)= 0.00059826 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00059826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80888 -0.00029 0.00002 -0.00023 0.00014 2.80901 R2 2.91288 -0.00031 -0.00158 0.00040 -0.00201 2.91087 R3 2.90404 0.00002 -0.00069 0.00092 0.00025 2.90429 R4 2.08457 0.00002 -0.00004 -0.00005 -0.00009 2.08448 R5 2.58422 0.00085 0.00269 0.00096 0.00386 2.58809 R6 2.81983 0.00074 0.00029 0.00100 0.00173 2.82156 R7 2.87970 -0.00036 -0.00030 -0.00066 -0.00026 2.87944 R8 2.31716 -0.00075 -0.00104 -0.00011 -0.00116 2.31601 R9 2.74250 -0.00005 0.00143 0.00019 0.00216 2.74467 R10 2.06632 0.00041 0.00169 -0.00076 0.00093 2.06725 R11 2.08493 -0.00028 -0.00153 0.00009 -0.00144 2.08349 R12 2.57468 0.00018 0.00010 0.00087 0.00068 2.57536 R13 2.75273 -0.00018 -0.00048 -0.00055 -0.00103 2.75170 R14 2.31604 0.00050 0.00033 0.00016 0.00049 2.31653 R15 2.07438 0.00012 0.00036 0.00026 0.00062 2.07500 R16 2.07228 -0.00001 0.00010 -0.00069 -0.00059 2.07168 R17 2.05888 -0.00006 -0.00023 -0.00008 -0.00031 2.05858 R18 2.82658 -0.00024 -0.00037 -0.00010 -0.00076 2.82582 R19 2.89824 0.00038 0.00134 0.00050 0.00184 2.90008 R20 2.07393 0.00009 0.00071 -0.00048 0.00022 2.07415 R21 2.58135 0.00035 0.00075 0.00037 0.00068 2.58203 R22 2.61449 -0.00008 0.00041 -0.00054 -0.00012 2.61438 R23 2.82539 -0.00040 -0.00114 0.00035 -0.00110 2.82429 R24 2.71966 0.00039 0.00071 0.00040 0.00115 2.72081 R25 2.07520 0.00006 0.00004 -0.00014 -0.00010 2.07510 R26 2.06608 -0.00012 -0.00005 -0.00029 -0.00034 2.06574 R27 2.69266 -0.00026 -0.00186 0.00028 -0.00166 2.69099 R28 2.65439 0.00005 -0.00036 0.00036 0.00000 2.65438 R29 2.61825 -0.00043 -0.00003 -0.00107 -0.00118 2.61706 R30 2.63954 0.00035 0.00034 0.00057 0.00090 2.64044 R31 1.90676 -0.00005 0.00015 -0.00052 -0.00037 1.90639 R32 2.62887 0.00017 0.00053 0.00023 0.00076 2.62963 R33 2.05416 -0.00002 -0.00002 -0.00020 -0.00022 2.05394 R34 2.66301 0.00000 -0.00019 0.00014 -0.00004 2.66297 R35 2.05313 0.00004 0.00017 -0.00013 0.00004 2.05317 R36 2.62587 0.00024 0.00081 0.00026 0.00107 2.62694 R37 2.05329 0.00001 0.00002 -0.00013 -0.00011 2.05317 R38 2.05422 0.00000 0.00005 -0.00024 -0.00019 2.05403 R39 2.64303 0.00006 0.00052 0.00006 0.00059 2.64361 R40 2.66216 0.00054 0.00073 0.00067 0.00141 2.66357 R41 2.65340 0.00026 0.00027 0.00041 0.00068 2.65409 R42 2.05138 0.00009 0.00036 -0.00020 0.00016 2.05154 R43 2.61163 -0.00011 -0.00007 0.00005 -0.00002 2.61161 R44 2.04965 -0.00001 -0.00001 -0.00014 -0.00015 2.04950 R45 2.62888 0.00030 0.00040 0.00055 0.00094 2.62982 R46 2.59862 -0.00023 -0.00019 -0.00024 -0.00044 2.59818 R47 2.60922 -0.00036 -0.00031 -0.00021 -0.00053 2.60870 R48 2.60140 -0.00006 -0.00017 0.00010 -0.00007 2.60133 R49 2.04920 -0.00017 -0.00023 -0.00072 -0.00095 2.04825 R50 2.70512 -0.00005 0.00003 -0.00023 -0.00020 2.70492 R51 2.70791 0.00000 -0.00011 -0.00007 -0.00019 2.70772 R52 2.06696 0.00002 -0.00005 -0.00017 -0.00022 2.06674 R53 2.07732 0.00004 0.00032 -0.00015 0.00017 2.07749 A1 1.95668 0.00022 0.00424 -0.00318 0.00154 1.95822 A2 1.97277 0.00005 -0.00039 0.00037 0.00063 1.97340 A3 1.89244 -0.00011 -0.00239 0.00097 -0.00147 1.89097 A4 1.90701 -0.00028 -0.00160 0.00181 -0.00081 1.90620 A5 1.86222 0.00005 -0.00098 0.00074 -0.00011 1.86210 A6 1.86720 0.00007 0.00090 -0.00058 0.00010 1.86730 A7 2.07643 -0.00024 -0.00016 -0.00179 0.00010 2.07654 A8 2.13590 0.00006 -0.00175 0.00348 0.00260 2.13850 A9 1.98900 0.00020 0.00144 0.00114 0.00053 1.98953 A10 2.04304 -0.00004 -0.00160 -0.00308 -0.00007 2.04297 A11 2.15919 0.00019 -0.00264 0.00231 -0.00223 2.15695 A12 2.08082 -0.00015 0.00356 0.00076 0.00242 2.08324 A13 2.01055 0.00012 -0.00052 -0.00309 0.00099 2.01154 A14 1.85271 -0.00010 0.00125 -0.00036 -0.00056 1.85215 A15 1.88403 -0.00007 -0.00191 0.00263 -0.00055 1.88348 A16 1.90347 0.00014 0.00427 -0.00228 0.00061 1.90408 A17 1.94616 -0.00010 -0.00515 0.00287 -0.00343 1.94273 A18 1.85887 0.00000 0.00254 0.00030 0.00332 1.86219 A19 2.12631 -0.00002 -0.00001 -0.00367 -0.00020 2.12610 A20 2.05015 0.00001 0.00047 0.00182 0.00108 2.05123 A21 2.09522 0.00001 -0.00150 -0.00065 -0.00339 2.09184 A22 2.02731 -0.00003 0.00303 -0.00196 0.00304 2.03035 A23 2.09988 -0.00011 -0.00225 0.00174 -0.00148 2.09840 A24 2.15568 0.00014 -0.00076 0.00021 -0.00154 2.15413 A25 1.93144 0.00022 0.00180 0.00177 0.00357 1.93501 A26 1.92519 -0.00015 -0.00082 -0.00085 -0.00167 1.92351 A27 1.88555 0.00009 -0.00030 0.00009 -0.00021 1.88534 A28 1.89523 0.00001 0.00063 0.00032 0.00095 1.89618 A29 1.91074 -0.00021 -0.00173 -0.00189 -0.00362 1.90712 A30 1.91572 0.00005 0.00040 0.00055 0.00095 1.91667 A31 1.91499 -0.00013 -0.00217 -0.00010 -0.00111 1.91389 A32 1.95648 -0.00028 0.00084 -0.00404 -0.00339 1.95310 A33 1.85996 0.00015 0.00092 0.00057 0.00110 1.86106 A34 1.94388 0.00028 -0.00068 0.00361 0.00218 1.94606 A35 1.91974 -0.00009 -0.00009 -0.00008 -0.00013 1.91961 A36 1.86620 0.00007 0.00123 -0.00006 0.00138 1.86759 A37 2.20793 -0.00022 0.00021 -0.00229 -0.00187 2.20605 A38 2.15265 0.00043 0.00097 0.00223 0.00302 2.15567 A39 1.92184 -0.00020 -0.00118 0.00000 -0.00121 1.92063 A40 2.10228 0.00039 0.00278 0.00024 0.00323 2.10551 A41 1.86952 -0.00009 0.00035 -0.00049 -0.00006 1.86946 A42 2.31134 -0.00030 -0.00327 0.00023 -0.00316 2.30818 A43 1.91027 -0.00013 -0.00172 0.00047 -0.00075 1.90952 A44 1.91067 0.00001 -0.00013 -0.00040 -0.00063 1.91003 A45 1.87431 -0.00005 -0.00042 0.00001 -0.00061 1.87370 A46 1.95838 0.00005 -0.00010 0.00018 0.00019 1.95856 A47 1.96230 0.00008 -0.00016 0.00002 -0.00051 1.96180 A48 1.84499 0.00005 0.00261 -0.00033 0.00235 1.84733 A49 1.86058 -0.00010 -0.00007 0.00011 0.00003 1.86061 A50 2.34803 -0.00018 -0.00147 -0.00022 -0.00167 2.34636 A51 2.07457 0.00028 0.00154 0.00012 0.00165 2.07622 A52 1.87638 0.00018 0.00039 -0.00020 0.00008 1.87646 A53 2.13288 -0.00013 -0.00041 -0.00004 -0.00040 2.13247 A54 2.27382 -0.00005 0.00001 0.00024 0.00032 2.27414 A55 1.89599 0.00022 0.00047 0.00063 0.00118 1.89717 A56 2.17772 -0.00005 -0.00142 0.00182 0.00056 2.17828 A57 2.18631 -0.00012 -0.00050 0.00054 0.00019 2.18651 A58 2.05186 -0.00008 -0.00046 -0.00021 -0.00069 2.05117 A59 2.11639 0.00012 0.00077 0.00046 0.00124 2.11763 A60 2.11494 -0.00005 -0.00031 -0.00025 -0.00055 2.11439 A61 2.11527 0.00011 0.00061 0.00023 0.00083 2.11610 A62 2.08350 -0.00013 -0.00098 -0.00033 -0.00131 2.08220 A63 2.08441 0.00002 0.00036 0.00011 0.00047 2.08488 A64 2.11382 -0.00007 -0.00050 0.00001 -0.00049 2.11333 A65 2.08132 0.00005 0.00059 -0.00009 0.00051 2.08183 A66 2.08804 0.00001 -0.00009 0.00007 -0.00002 2.08802 A67 2.07794 -0.00012 -0.00077 -0.00012 -0.00089 2.07705 A68 2.10257 0.00001 0.00001 0.00002 0.00003 2.10260 A69 2.10266 0.00011 0.00077 0.00010 0.00087 2.10353 A70 2.10444 -0.00022 0.00067 -0.00139 -0.00074 2.10369 A71 2.07845 0.00035 -0.00001 0.00163 0.00160 2.08005 A72 2.09971 -0.00012 -0.00056 0.00006 -0.00052 2.09920 A73 2.12627 0.00003 0.00012 0.00025 0.00037 2.12665 A74 2.08227 -0.00001 0.00064 -0.00074 -0.00010 2.08217 A75 2.07462 -0.00002 -0.00076 0.00048 -0.00028 2.07434 A76 2.03945 -0.00003 0.00004 -0.00029 -0.00025 2.03919 A77 2.12517 -0.00003 -0.00021 0.00003 -0.00018 2.12499 A78 2.11853 0.00006 0.00016 0.00027 0.00044 2.11897 A79 2.12323 0.00004 0.00013 0.00000 0.00013 2.12336 A80 2.24424 -0.00001 0.00023 -0.00012 0.00011 2.24435 A81 1.91559 -0.00003 -0.00038 0.00013 -0.00026 1.91532 A82 2.13099 0.00005 -0.00021 0.00038 0.00017 2.13117 A83 1.91367 -0.00009 -0.00018 -0.00031 -0.00050 1.91318 A84 2.23843 0.00004 0.00038 -0.00007 0.00032 2.23875 A85 2.04668 0.00003 0.00047 -0.00039 0.00009 2.04676 A86 2.11727 -0.00010 -0.00023 -0.00084 -0.00107 2.11620 A87 2.11852 0.00007 -0.00023 0.00114 0.00090 2.11942 A88 1.84149 0.00006 -0.00040 0.00017 -0.00025 1.84124 A89 1.88656 -0.00003 -0.00065 0.00019 -0.00049 1.88608 A90 1.90995 0.00002 -0.00018 0.00047 0.00030 1.91025 A91 1.91167 0.00002 0.00034 -0.00021 0.00013 1.91180 A92 1.90899 -0.00001 -0.00022 0.00007 -0.00014 1.90885 A93 1.90975 0.00003 0.00079 -0.00031 0.00048 1.91023 A94 1.93621 -0.00004 -0.00008 -0.00019 -0.00028 1.93593 A95 1.84083 0.00008 -0.00032 0.00001 -0.00033 1.84051 D1 0.77216 0.00007 -0.01438 0.01237 -0.00128 0.77088 D2 -2.81881 0.00016 -0.01268 0.01993 0.00734 -2.81147 D3 2.93692 -0.00009 -0.01357 0.01256 -0.00065 2.93626 D4 -0.65406 0.00000 -0.01187 0.02013 0.00797 -0.64609 D5 -1.27916 -0.00005 -0.01424 0.01271 -0.00112 -1.28028 D6 1.41305 0.00004 -0.01254 0.02027 0.00750 1.42056 D7 -0.55561 -0.00001 0.02269 -0.00505 0.01721 -0.53840 D8 2.61217 0.00001 0.02149 -0.00493 0.01641 2.62858 D9 -2.75661 -0.00002 0.02137 -0.00458 0.01588 -2.74073 D10 0.41117 0.00000 0.02018 -0.00446 0.01507 0.42625 D11 1.51366 0.00001 0.02159 -0.00520 0.01622 1.52988 D12 -1.60174 0.00003 0.02040 -0.00507 0.01541 -1.58632 D13 0.84182 -0.00005 -0.00134 -0.00377 -0.00477 0.83705 D14 -1.31135 -0.00003 -0.00002 -0.00405 -0.00409 -1.31545 D15 2.97672 -0.00007 -0.00279 -0.00346 -0.00621 2.97052 D16 3.03356 0.00006 0.00268 -0.00628 -0.00291 3.03065 D17 0.88038 0.00008 0.00400 -0.00655 -0.00223 0.87815 D18 -1.11473 0.00004 0.00123 -0.00597 -0.00435 -1.11907 D19 -1.23991 0.00002 0.00122 -0.00480 -0.00339 -1.24331 D20 2.89010 0.00004 0.00254 -0.00508 -0.00272 2.88738 D21 0.89499 0.00000 -0.00023 -0.00450 -0.00483 0.89016 D22 -0.32217 -0.00016 -0.01462 -0.00045 -0.01530 -0.33748 D23 2.80156 0.00003 -0.00342 -0.00070 -0.00436 2.79719 D24 -3.05064 -0.00022 -0.01501 -0.00807 -0.02375 -3.07439 D25 0.07309 -0.00003 -0.00381 -0.00832 -0.01281 0.06028 D26 0.08338 -0.00003 0.01475 -0.02337 -0.00812 0.07526 D27 2.25273 0.00004 0.01297 -0.02165 -0.00852 2.24421 D28 -1.99445 0.00007 0.01549 -0.02355 -0.00801 -2.00245 D29 2.79605 -0.00004 0.01616 -0.01688 -0.00003 2.79603 D30 -1.31778 0.00002 0.01439 -0.01516 -0.00042 -1.31821 D31 0.71822 0.00005 0.01691 -0.01706 0.00009 0.71831 D32 -0.33790 0.00021 0.03528 -0.01760 0.01720 -0.32070 D33 -2.44621 0.00004 0.02913 -0.01255 0.01622 -2.42999 D34 1.84950 0.00012 0.02641 -0.01393 0.01294 1.86244 D35 2.82072 0.00003 0.02484 -0.01738 0.00679 2.82751 D36 0.71241 -0.00015 0.01870 -0.01233 0.00581 0.71822 D37 -1.27507 -0.00007 0.01598 -0.01371 0.00253 -1.27254 D38 0.55351 -0.00005 -0.02699 0.02536 -0.00074 0.55277 D39 -2.75056 -0.00008 -0.02605 0.00791 -0.01779 -2.76835 D40 2.63391 0.00000 -0.02231 0.02120 -0.00036 2.63355 D41 -0.67016 -0.00002 -0.02138 0.00374 -0.01741 -0.68756 D42 -1.60135 0.00003 -0.01960 0.02185 0.00206 -1.59929 D43 1.37777 0.00000 -0.01867 0.00439 -0.01499 1.36278 D44 -0.08792 -0.00009 -0.00230 -0.01310 -0.01589 -0.10380 D45 3.02656 -0.00011 -0.00112 -0.01320 -0.01505 3.01151 D46 -3.06293 -0.00006 -0.00375 0.00459 0.00114 -3.06179 D47 0.05155 -0.00008 -0.00256 0.00448 0.00198 0.05352 D48 -0.98748 -0.00012 -0.03633 -0.00685 -0.04341 -1.03089 D49 1.11016 -0.00007 -0.03491 -0.00586 -0.04100 1.06916 D50 -3.07906 -0.00005 -0.03509 -0.00564 -0.04096 -3.12002 D51 1.99466 -0.00015 -0.03576 -0.02428 -0.05981 1.93486 D52 -2.19088 -0.00010 -0.03434 -0.02329 -0.05740 -2.24828 D53 -0.09692 -0.00007 -0.03452 -0.02307 -0.05736 -0.15428 D54 0.29462 -0.00003 -0.00868 0.01313 0.00465 0.29927 D55 -2.89321 -0.00003 -0.00884 0.01151 0.00269 -2.89052 D56 -1.88203 0.00023 -0.00784 0.01585 0.00826 -1.87377 D57 1.21332 0.00023 -0.00800 0.01423 0.00630 1.21962 D58 2.33528 0.00002 -0.00889 0.01371 0.00526 2.34054 D59 -0.85255 0.00002 -0.00905 0.01210 0.00330 -0.84925 D60 -1.19701 -0.00001 -0.01923 -0.03046 -0.05006 -1.24707 D61 1.98131 -0.00014 -0.02244 -0.04012 -0.06294 1.91837 D62 0.95618 -0.00018 -0.02181 -0.03088 -0.05238 0.90380 D63 -2.14868 -0.00031 -0.02502 -0.04054 -0.06526 -2.21394 D64 3.05393 -0.00009 -0.02156 -0.02892 -0.05039 3.00354 D65 -0.05093 -0.00022 -0.02476 -0.03858 -0.06327 -0.11420 D66 -0.04667 0.00004 -0.00278 0.00161 -0.00122 -0.04790 D67 3.08505 0.00006 0.00019 -0.00022 -0.00014 3.08492 D68 3.13606 0.00002 -0.00269 0.00299 0.00041 3.13647 D69 -0.01540 0.00005 0.00029 0.00116 0.00150 -0.01390 D70 -3.07398 -0.00004 0.00050 -0.00017 0.00042 -3.07356 D71 -0.15240 0.00014 -0.00418 0.01381 0.00973 -0.14267 D72 0.02803 -0.00005 0.00038 -0.00162 -0.00129 0.02674 D73 2.94961 0.00013 -0.00430 0.01236 0.00802 2.95763 D74 -0.53493 -0.00002 0.00776 -0.00702 0.00056 -0.53436 D75 1.58979 -0.00006 0.00634 -0.00707 -0.00064 1.58915 D76 -2.61632 0.00009 0.00955 -0.00736 0.00215 -2.61416 D77 2.61944 -0.00005 0.00393 -0.00465 -0.00088 2.61856 D78 -1.53902 -0.00010 0.00251 -0.00470 -0.00208 -1.54110 D79 0.53805 0.00005 0.00571 -0.00499 0.00072 0.53877 D80 -0.00252 -0.00003 -0.00082 -0.00026 -0.00112 -0.00363 D81 3.13614 0.00000 0.00004 -0.00046 -0.00043 3.13571 D82 3.12755 0.00001 0.00262 -0.00240 0.00020 3.12775 D83 -0.01697 0.00003 0.00349 -0.00259 0.00089 -0.01609 D84 0.01922 0.00000 0.00106 -0.00071 0.00035 0.01957 D85 -3.13693 0.00001 0.00068 -0.00026 0.00044 -3.13649 D86 -3.11998 -0.00002 0.00036 -0.00055 -0.00020 -3.12018 D87 0.00705 -0.00001 -0.00002 -0.00010 -0.00011 0.00693 D88 3.13549 0.00001 0.00026 0.00046 0.00071 3.13620 D89 0.00167 -0.00004 -0.00186 0.00018 -0.00168 -0.00001 D90 -0.00932 0.00004 0.00121 0.00024 0.00146 -0.00786 D91 3.14005 -0.00002 -0.00091 -0.00003 -0.00094 3.13911 D92 -0.02884 0.00002 -0.00093 0.00141 0.00052 -0.02832 D93 -2.94907 -0.00017 0.00392 -0.01286 -0.00890 -2.95797 D94 3.12891 0.00001 -0.00050 0.00091 0.00043 3.12934 D95 0.20868 -0.00018 0.00434 -0.01336 -0.00899 0.19969 D96 0.00060 -0.00003 -0.00101 -0.00004 -0.00106 -0.00046 D97 3.14013 0.00001 0.00086 -0.00042 0.00044 3.14057 D98 3.12399 -0.00001 -0.00148 0.00052 -0.00095 3.12303 D99 -0.01967 0.00002 0.00039 0.00015 0.00055 -0.01912 D100 -0.00590 0.00003 0.00087 0.00003 0.00091 -0.00499 D101 3.13750 0.00002 0.00126 -0.00050 0.00076 3.13826 D102 3.13775 -0.00001 -0.00100 0.00041 -0.00059 3.13716 D103 -0.00203 -0.00001 -0.00061 -0.00013 -0.00074 -0.00278 D104 0.00357 0.00001 0.00031 0.00012 0.00043 0.00400 D105 -3.13857 0.00000 0.00060 -0.00051 0.00008 -3.13848 D106 -3.13983 0.00001 -0.00008 0.00066 0.00058 -3.13925 D107 0.00121 0.00000 0.00021 0.00003 0.00023 0.00145 D108 0.00428 -0.00004 -0.00137 -0.00026 -0.00164 0.00264 D109 3.13810 0.00002 0.00075 0.00001 0.00075 3.13885 D110 -3.13677 -0.00003 -0.00166 0.00037 -0.00129 -3.13805 D111 -0.00295 0.00002 0.00046 0.00065 0.00110 -0.00184 D112 -3.10985 -0.00016 -0.00376 -0.00754 -0.01129 -3.12113 D113 0.02575 -0.00016 -0.00362 -0.00907 -0.01268 0.01307 D114 -0.00543 -0.00001 -0.00050 0.00227 0.00177 -0.00366 D115 3.13017 -0.00002 -0.00036 0.00074 0.00038 3.13055 D116 3.10341 0.00013 0.00181 0.00875 0.01058 3.11398 D117 -0.07842 0.00009 0.00221 0.00616 0.00838 -0.07004 D118 -0.00156 0.00000 -0.00141 -0.00085 -0.00226 -0.00382 D119 3.09980 -0.00004 -0.00101 -0.00345 -0.00446 3.09534 D120 0.00812 0.00002 0.00210 -0.00235 -0.00025 0.00787 D121 3.14146 0.00001 0.00034 -0.00056 -0.00022 3.14124 D122 -3.12751 0.00002 0.00195 -0.00082 0.00114 -3.12637 D123 0.00584 0.00001 0.00020 0.00096 0.00116 0.00700 D124 -0.00404 -0.00001 -0.00183 0.00111 -0.00072 -0.00476 D125 3.11859 -0.00003 -0.00385 0.00163 -0.00223 3.11636 D126 -3.13742 0.00000 -0.00007 -0.00067 -0.00074 -3.13816 D127 -0.01479 -0.00002 -0.00210 -0.00015 -0.00225 -0.01704 D128 -0.00286 -0.00001 -0.00006 0.00022 0.00016 -0.00271 D129 3.12543 -0.00001 -0.00042 0.00044 0.00003 3.12545 D130 -3.12871 0.00001 0.00161 -0.00020 0.00141 -3.12730 D131 -0.00042 0.00001 0.00126 0.00002 0.00128 0.00086 D132 3.02838 -0.00001 -0.00398 -0.00002 -0.00400 3.02438 D133 -0.13036 -0.00003 -0.00581 0.00045 -0.00536 -0.13572 D134 0.00565 0.00001 0.00170 -0.00037 0.00134 0.00699 D135 -3.09567 0.00005 0.00130 0.00228 0.00359 -3.09209 D136 -3.11999 0.00001 0.00213 -0.00063 0.00150 -3.11849 D137 0.06187 0.00005 0.00173 0.00201 0.00375 0.06562 D138 0.13117 0.00001 0.00385 -0.00046 0.00339 0.13456 D139 -3.02477 0.00001 0.00347 -0.00022 0.00325 -3.02153 D140 -0.21078 -0.00002 -0.00740 0.00070 -0.00670 -0.21748 D141 -2.28838 -0.00001 -0.00665 0.00024 -0.00641 -2.29479 D142 1.86871 0.00001 -0.00664 0.00032 -0.00633 1.86238 D143 0.21050 0.00003 0.00815 -0.00071 0.00744 0.21794 D144 2.28871 0.00004 0.00743 0.00000 0.00743 2.29614 D145 -1.87021 0.00001 0.00768 -0.00039 0.00730 -1.86291 Item Value Threshold Converged? Maximum Force 0.000846 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.261193 0.001800 NO RMS Displacement 0.045358 0.001200 NO Predicted change in Energy=-6.356376D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.389000 -0.511818 0.101331 2 7 0 0.008266 0.156395 1.373382 3 6 0 0.517341 1.397569 1.649088 4 6 0 1.765270 1.820430 0.883827 5 7 0 2.511449 0.737020 0.268240 6 6 0 1.896005 -0.388214 -0.192583 7 8 0 2.473423 -1.259561 -0.832944 8 6 0 3.910885 0.980641 -0.052010 9 1 0 4.012220 1.827835 -0.743163 10 1 0 4.475039 1.203859 0.861090 11 1 0 4.310138 0.082985 -0.522644 12 1 0 2.407126 2.330903 1.607807 13 1 0 1.466228 2.575379 0.138032 14 8 0 0.020194 2.169146 2.461218 15 6 0 -1.263216 -0.151824 2.092891 16 6 0 -1.978216 -1.265225 1.396316 17 6 0 -1.438416 -2.133972 0.490327 18 6 0 -0.015544 -1.993781 0.055055 19 1 0 0.670018 -2.579449 0.681798 20 1 0 0.143409 -2.343371 -0.968410 21 6 0 -2.468141 -3.078748 0.143827 22 6 0 -3.622278 -2.716586 0.895238 23 7 0 -3.301415 -1.590843 1.635285 24 1 0 -3.867579 -1.196567 2.371301 25 6 0 -4.820387 -3.430375 0.809342 26 6 0 -4.856099 -4.526067 -0.047730 27 6 0 -3.727862 -4.898325 -0.805557 28 6 0 -2.537796 -4.185139 -0.718760 29 1 0 -1.672327 -4.481867 -1.305590 30 1 0 -3.792070 -5.757851 -1.467039 31 1 0 -5.772246 -5.103665 -0.134463 32 1 0 -5.692804 -3.142226 1.390040 33 6 0 -1.019093 -0.478720 3.572322 34 6 0 -0.411087 -1.682810 3.943170 35 6 0 -0.196379 -2.020806 5.289361 36 6 0 -0.623512 -1.110124 6.237069 37 6 0 -1.232399 0.088131 5.876368 38 6 0 -1.441492 0.436901 4.557158 39 1 0 -1.875519 1.392685 4.287132 40 8 0 -1.574289 0.792047 7.008861 41 6 0 -0.990162 0.070619 8.098442 42 8 0 -0.560734 -1.205086 7.607247 43 1 0 -1.739396 -0.075733 8.881605 44 1 0 -0.122764 0.625377 8.483740 45 1 0 0.274856 -2.954888 5.575141 46 1 0 -0.101230 -2.381155 3.171875 47 1 0 -1.870991 0.761616 2.062039 48 1 0 -0.137624 -0.007975 -0.726648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.486466 0.000000 3 C 2.461256 1.369557 0.000000 4 C 2.818830 2.468956 1.523733 0.000000 5 N 2.468247 2.797211 2.513868 1.452414 0.000000 6 C 1.540366 2.512450 2.912300 2.460460 1.362821 7 O 2.403499 3.598584 4.128812 3.596545 2.280437 8 C 3.828135 4.235748 3.818862 2.486906 1.456136 9 H 4.394868 4.827538 4.257014 2.774155 2.113085 10 H 4.496275 4.616457 4.040029 2.779123 2.103591 11 H 4.014780 4.701745 4.563975 3.387216 2.070880 12 H 3.797810 3.246224 2.108104 1.093941 2.084655 13 H 3.269947 3.082731 2.137969 1.102535 2.118727 14 O 3.590634 2.287946 1.225578 2.378036 3.614759 15 C 2.612609 1.493104 2.401659 3.810952 4.285731 16 C 2.801486 2.442876 3.658165 4.878279 5.043673 17 C 2.474298 2.849291 4.199940 5.104483 4.888083 18 C 1.536884 2.522263 3.784992 4.290265 3.726717 19 H 2.165874 2.898456 4.095807 4.538649 3.815870 20 H 2.135240 3.427985 4.581021 4.837195 4.077466 21 C 3.841119 4.255649 5.587157 6.517002 6.274702 22 C 4.645605 4.654406 5.884812 7.043460 7.067045 23 N 4.139623 3.751723 4.849092 6.154086 6.409146 24 H 4.872383 4.224752 5.145742 6.560781 6.989537 25 C 6.013067 6.041436 7.246072 8.423027 8.450786 26 C 6.606624 6.899787 8.175727 9.218913 9.059839 27 C 6.083785 6.652565 7.980308 8.841391 8.475798 28 C 4.767806 5.450542 6.790228 7.559863 7.120161 29 H 4.689327 5.613801 6.934879 7.505303 6.871514 30 H 6.889267 7.582140 8.915229 9.687154 9.215688 31 H 7.687757 7.959657 9.219870 10.285629 10.143735 32 H 6.750419 6.586606 7.696931 8.972574 9.144220 33 C 3.745878 2.508819 3.095145 4.501864 4.985951 34 C 4.095252 3.187843 3.951396 5.135056 5.282225 35 C 5.434645 4.485194 5.044430 6.165378 6.336370 36 C 6.247433 5.065438 5.351601 6.553749 6.990482 37 C 6.028261 4.671273 4.758794 6.075553 6.774109 38 C 4.909701 3.509546 3.635489 5.068612 5.840430 39 H 5.126023 3.683341 3.561612 5.002079 5.985556 40 O 7.298530 5.887882 5.785217 7.051685 7.882401 41 C 8.136037 6.799312 6.754815 7.918643 8.603338 42 O 7.597459 6.406127 6.590578 7.731004 8.189695 43 H 9.045078 7.712432 7.718341 8.935467 9.639518 44 H 8.474662 7.127012 6.907857 7.921585 8.628209 45 H 5.995349 5.235067 5.866564 6.858091 6.840740 46 H 3.628083 3.112190 4.120712 5.135398 4.998020 47 H 3.251703 2.090969 2.505812 3.966317 4.735409 48 H 1.103060 2.111499 2.837015 3.091553 2.926159 6 7 8 9 10 6 C 0.000000 7 O 1.225855 0.000000 8 C 2.439932 2.773925 0.000000 9 H 3.113258 3.450793 1.098043 0.000000 10 H 3.208791 3.597868 1.096288 1.782464 0.000000 11 H 2.481735 2.296135 1.089351 1.783784 1.788372 12 H 3.300947 4.342015 2.615242 2.890755 2.470643 13 H 3.012790 4.082157 2.925005 2.795962 3.384793 14 O 4.135386 5.350315 4.781876 5.130382 4.830924 15 C 3.906398 4.873404 5.714403 6.308128 6.023519 16 C 4.278240 4.978627 6.467076 7.073169 6.930176 17 C 3.825232 4.221152 6.213692 6.850317 6.800553 18 C 2.508623 2.742732 4.927017 5.609348 5.571349 19 H 2.658777 2.699781 4.869901 5.711828 5.368775 20 H 2.737907 2.573317 5.107124 5.693627 5.890070 21 C 5.137890 5.355612 7.563661 8.176575 8.189196 22 C 6.087374 6.501316 8.444839 9.034472 8.996532 23 N 5.639202 6.288932 7.840712 8.416272 8.299577 24 H 6.359704 7.104891 8.433100 8.996562 8.811473 25 C 7.441002 7.785191 9.820086 10.395864 10.386710 26 C 7.920462 8.062786 10.352964 10.931733 10.987636 27 C 7.234965 7.190083 9.668533 10.254462 10.358665 28 C 5.861066 5.803823 8.289471 8.891522 8.984268 29 H 5.543444 5.271991 7.910924 8.511330 8.649398 30 H 7.925366 7.739063 10.331752 10.907500 11.055798 31 H 9.002273 9.124476 11.436284 12.006330 12.074056 32 H 8.226743 8.670257 10.550279 11.110335 11.070378 33 C 4.762404 5.675716 6.290485 7.018384 6.353529 34 C 4.909491 5.595606 6.460254 7.338391 6.458041 35 C 6.090577 6.722347 7.376215 8.301547 7.199318 36 C 6.943309 7.720001 8.030228 8.879485 7.762144 37 C 6.844413 7.782305 7.899089 8.622690 7.679369 38 C 5.863424 6.874427 7.084350 7.731175 7.018153 39 H 6.120772 7.222388 7.244337 7.756204 7.218241 40 O 8.080641 9.060187 8.943076 9.611234 8.634758 41 C 8.790994 9.671373 9.553966 10.309491 9.139579 42 O 8.218284 8.969164 9.134385 9.991990 8.756292 43 H 9.780320 10.654659 10.623139 11.372810 10.226691 44 H 8.965566 9.853618 9.447517 10.182325 8.920719 45 H 6.517865 6.983651 7.770066 8.761466 7.560356 46 H 4.390938 4.891359 6.147534 7.068493 6.255741 47 H 4.538248 5.598216 6.160135 6.604404 6.473790 48 H 2.136693 2.897471 4.221720 4.537805 5.026541 11 12 13 14 15 11 H 0.000000 12 H 3.635026 0.000000 13 H 3.838796 1.762185 0.000000 14 O 5.626644 2.540063 2.766447 0.000000 15 C 6.161042 4.457651 4.325387 2.677631 0.000000 16 C 6.711444 5.675217 5.310152 4.113704 1.495360 17 C 6.243948 5.997671 5.544282 4.952654 2.554959 18 C 4.833034 5.194542 4.804140 4.808415 3.016996 19 H 4.667945 5.290236 5.244224 5.112510 3.409097 20 H 4.842266 5.797426 5.212309 5.669245 4.019084 21 C 7.509048 7.428040 6.888283 6.253199 3.717199 22 C 8.530605 7.895480 7.380457 6.292080 3.684772 23 N 8.086662 6.925914 6.506120 5.084561 2.536618 24 H 8.768537 7.238639 6.903953 5.143042 2.819877 25 C 9.873418 9.277220 8.720164 7.583834 5.004983 26 C 10.270775 10.124884 9.509830 8.654416 6.051864 27 C 9.460599 9.783871 9.150147 8.641116 6.083153 28 C 8.071527 8.504350 7.903854 7.551987 5.079130 29 H 7.565763 8.458348 7.857436 7.828757 5.519630 30 H 10.032598 10.644841 9.983420 9.633371 7.106035 31 H 11.344888 11.189746 10.556395 9.653170 7.057845 32 H 10.682659 9.778109 9.247176 7.873781 5.390524 33 C 6.744254 4.846883 5.224815 3.053828 1.534658 34 C 6.734352 5.431955 6.011286 4.149668 2.548249 35 C 7.649447 6.266534 7.101082 5.059742 3.853395 36 C 8.453291 6.515788 7.426183 5.042322 4.301368 37 C 8.465643 6.041256 6.811570 4.190807 3.791204 38 C 7.681855 5.205552 5.705838 3.087096 2.539881 39 H 7.944283 5.138101 5.457204 2.744191 2.752294 40 O 9.583988 6.884121 7.722260 5.011969 5.015419 41 C 10.120102 7.666733 8.699184 6.099420 6.015869 42 O 9.564500 7.569986 8.613342 6.180982 5.657823 43 H 11.183110 8.711697 9.682690 7.025454 6.805819 44 H 10.052849 7.522474 8.716550 6.218878 6.538167 45 H 7.918027 6.944486 7.846360 6.001424 4.727462 46 H 6.259523 5.562522 6.019000 4.607062 2.735751 47 H 6.734055 4.579440 4.257766 2.391039 1.097595 48 H 4.453367 4.170825 3.161286 3.863580 3.039317 16 17 18 19 20 16 C 0.000000 17 C 1.366354 0.000000 18 C 2.486335 1.494550 0.000000 19 H 3.041524 2.163471 1.098094 0.000000 20 H 3.354940 2.161928 1.093142 1.748209 0.000000 21 C 2.257791 1.439790 2.683331 3.222849 2.932242 22 C 2.249548 2.296224 3.773180 4.299787 4.218160 23 N 1.383470 2.253150 3.668302 4.202234 4.383189 24 H 2.127205 3.212106 4.564945 5.035532 5.343862 25 C 3.620821 3.635954 5.071416 5.557417 5.383424 26 C 4.582638 4.206208 5.463882 5.904194 5.532350 27 C 4.594445 3.816088 4.791485 5.189486 4.641234 28 C 3.648640 2.622559 3.429664 3.850958 3.262406 29 H 4.211966 2.965239 3.284335 3.613237 2.825554 30 H 5.627838 4.743782 5.545010 5.884723 5.234052 31 H 5.609952 5.290701 6.545755 6.967116 6.581008 32 H 4.161891 4.463841 5.944106 6.426806 6.345222 33 C 2.504697 3.523405 3.959001 3.952378 5.044460 34 C 3.019393 3.630575 3.920536 3.550958 4.986725 35 C 4.347602 4.958446 5.237499 4.721479 6.275284 36 C 5.029132 5.893842 6.274374 5.890091 7.350373 37 C 4.739059 5.830062 6.301015 6.141558 7.392972 38 C 3.629908 4.811290 5.311354 5.345584 6.385431 39 H 3.928339 5.200394 5.730457 5.937681 6.756842 40 O 5.991343 7.146421 7.651532 7.512366 8.741750 41 C 6.905014 7.933761 8.361083 8.048955 9.450933 42 O 6.370913 7.230747 7.612810 7.166971 8.679481 43 H 7.582972 8.645258 9.195573 8.905656 10.281533 44 H 7.566284 8.558014 8.826904 8.471701 9.910976 45 H 5.039233 5.428124 5.610651 4.923608 6.573377 46 H 2.814425 3.006636 3.141969 2.614313 4.147678 47 H 2.136063 3.322925 3.881093 4.418655 4.783552 48 H 3.078219 2.773618 2.137613 3.041133 2.364637 21 22 23 24 25 21 C 0.000000 22 C 1.424012 0.000000 23 N 2.265536 1.384890 0.000000 24 H 3.234605 2.132931 1.008818 0.000000 25 C 2.469739 1.397261 2.524547 2.887465 0.000000 26 C 2.798888 2.384475 3.723590 4.232546 1.391541 27 C 2.408130 2.768363 4.132675 4.880057 2.440571 28 C 1.404639 2.436748 3.585390 4.499818 2.848681 29 H 2.168611 3.429602 4.434039 5.397394 3.935588 30 H 3.394889 3.854669 5.218152 5.961868 3.414160 31 H 3.885208 3.373543 4.645097 5.017173 2.143992 32 H 3.457676 2.170962 2.861062 2.842518 1.086900 33 C 4.540315 4.353320 3.193419 3.173583 5.549429 34 C 4.540387 4.546464 3.699836 3.828125 5.684785 35 C 5.723343 5.615088 4.814394 4.761528 6.590819 36 C 6.663762 6.333125 5.345902 5.047337 7.242757 37 C 6.664698 6.195936 5.008649 4.569477 7.136406 38 C 5.735093 5.301884 4.013528 3.651314 6.357585 39 H 6.124695 5.607336 4.238739 3.787207 6.635448 40 O 7.931627 7.340378 6.126700 5.542628 8.173129 41 C 8.682098 8.159822 7.062205 6.533409 8.947544 42 O 7.927890 7.530521 6.582132 6.192772 8.325145 43 H 9.268113 8.619826 7.566017 6.940424 9.268632 44 H 9.422074 9.000038 7.868723 7.396285 9.869811 45 H 6.085930 6.094747 5.492977 5.524134 6.992883 46 H 3.906146 4.206349 3.636879 4.028592 5.380786 47 H 4.334111 4.065257 2.786089 2.813625 5.276454 48 H 3.952048 4.702117 4.253678 4.992255 6.000030 26 27 28 29 30 26 C 0.000000 27 C 1.409183 0.000000 28 C 2.437426 1.390117 0.000000 29 H 3.423533 2.156083 1.086947 0.000000 30 H 2.159604 1.086493 2.146287 2.479418 0.000000 31 H 1.086493 2.161489 3.412735 4.309003 2.474836 32 H 2.163856 3.430091 3.935579 5.022479 4.314763 33 C 6.648940 6.784995 5.870042 6.343968 7.807290 34 C 6.615854 6.625024 5.702468 6.080701 7.570163 35 C 7.514909 7.609173 6.801771 7.192261 8.517243 36 C 8.311567 8.578230 7.842433 8.328287 9.539099 37 C 8.337683 8.702885 7.966217 8.524022 9.728980 38 C 7.582585 7.902585 7.099328 7.656330 8.954950 39 H 7.918744 8.303220 7.523941 8.113581 9.376237 40 O 9.425926 9.903703 9.242124 9.846516 10.938949 41 C 10.121023 10.557774 9.912099 10.470258 11.546436 42 O 9.384974 9.718332 9.061560 9.560941 10.654194 43 H 10.452384 11.002386 10.473379 11.099435 11.983087 44 H 11.033033 11.392939 10.661119 11.149712 12.378506 45 H 7.772514 7.778947 7.002694 7.312157 8.601674 46 H 6.129868 5.942101 4.932368 5.189319 6.822309 47 H 6.428186 6.611051 5.713830 6.234942 7.658223 48 H 6.567960 6.067253 4.817633 4.765103 6.853045 31 32 33 34 35 31 H 0.000000 32 H 2.485490 0.000000 33 C 7.597554 5.805187 0.000000 34 C 7.554559 6.045238 1.398939 0.000000 35 C 8.367327 6.831762 2.450124 1.404482 0.000000 36 C 9.113410 7.302113 2.766953 2.373829 1.382004 37 C 9.148499 7.103348 2.382320 2.747370 2.421886 38 C 8.453675 6.396440 1.409498 2.435547 2.850746 39 H 8.771405 6.597744 2.178664 3.423674 3.933941 40 O 10.169038 8.000739 3.705792 4.108092 3.573158 41 C 10.836155 8.799992 4.559427 4.547101 3.590973 42 O 10.113992 8.291219 4.125326 3.698117 2.484099 43 H 11.083025 9.008682 5.373055 5.360526 4.366741 44 H 11.790335 9.774496 5.113166 5.101729 4.148706 45 H 8.589776 7.291305 3.437585 2.179915 1.084547 46 H 7.106641 5.917758 2.149904 1.085630 2.150035 47 H 7.378748 5.504345 2.131929 3.412505 4.578406 48 H 7.620086 6.720411 4.413585 4.968607 6.344076 36 37 38 39 40 36 C 0.000000 37 C 1.391640 0.000000 38 C 2.425794 1.380462 0.000000 39 H 3.410839 2.154329 1.083889 0.000000 40 O 2.262277 1.376563 2.480849 2.803447 0.000000 41 C 2.234568 2.235307 3.588670 4.130109 1.431380 42 O 1.374899 2.262628 3.574199 4.415907 2.318168 43 H 3.051022 3.052105 4.364903 4.825345 2.070621 44 H 2.882750 2.884149 4.146398 4.612205 2.076048 45 H 2.156007 3.409181 3.935273 5.018413 4.417512 46 H 3.359124 3.832910 3.414199 4.316685 5.192454 47 H 4.742414 3.925620 2.552554 2.312857 4.955806 48 H 7.067119 6.693847 5.460457 5.488180 7.908359 41 42 43 44 45 41 C 0.000000 42 O 1.432866 0.000000 43 H 1.093670 2.070911 0.000000 44 H 1.099360 2.076212 1.806475 0.000000 45 H 4.137754 2.808820 4.824878 4.629940 0.000000 46 H 5.574268 4.611594 6.371780 6.103738 2.499259 47 H 6.139340 6.027771 6.872041 6.656809 5.546075 48 H 8.866522 8.430059 9.741087 9.232151 6.969001 46 47 48 46 H 0.000000 47 H 3.773699 0.000000 48 H 4.564186 3.372478 0.000000 Stoichiometry C22H19N3O4 Framework group C1[X(C22H19N3O4)] Deg. of freedom 138 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 1.375838 2.026557 -0.157825 2 7 0 0.066985 1.487465 -0.611548 3 6 0 -0.827176 2.333803 -1.211442 4 6 0 -0.632269 3.826841 -0.977751 5 7 0 0.198704 4.172281 0.162276 6 6 0 1.228886 3.377458 0.567570 7 8 0 2.029108 3.700798 1.438096 8 6 0 0.047882 5.506691 0.725246 9 1 0 0.261211 6.275773 -0.028878 10 1 0 -0.975357 5.649633 1.091848 11 1 0 0.752863 5.606310 1.549724 12 1 0 -1.632660 4.244456 -0.831041 13 1 0 -0.238561 4.267280 -1.908660 14 8 0 -1.752702 1.952001 -1.918314 15 6 0 -0.132048 0.048911 -0.958399 16 6 0 1.121641 -0.715121 -0.674460 17 6 0 2.161020 -0.304336 0.111587 18 6 0 2.149661 1.050490 0.742456 19 1 0 1.696952 1.038913 1.742822 20 1 0 3.155792 1.456848 0.874864 21 6 0 3.109830 -1.386246 0.158795 22 6 0 2.566429 -2.438840 -0.631502 23 7 0 1.361007 -1.993026 -1.147378 24 1 0 0.680683 -2.569095 -1.619626 25 6 0 3.227468 -3.657772 -0.803462 26 6 0 4.455740 -3.818232 -0.169438 27 6 0 5.015105 -2.787548 0.611971 28 6 0 4.355407 -1.575510 0.779865 29 1 0 4.794110 -0.787633 1.386695 30 1 0 5.977573 -2.946147 1.090477 31 1 0 4.993283 -4.755812 -0.281056 32 1 0 2.799425 -4.452317 -1.409126 33 6 0 -1.337256 -0.555337 -0.225233 34 6 0 -1.282003 -0.800853 1.150885 35 6 0 -2.359446 -1.375118 1.845080 36 6 0 -3.479442 -1.697497 1.102373 37 6 0 -3.540819 -1.459759 -0.267436 38 6 0 -2.492848 -0.887900 -0.960552 39 1 0 -2.569210 -0.665978 -2.018728 40 8 0 -4.752444 -1.891723 -0.757637 41 6 0 -5.526472 -2.245383 0.393299 42 8 0 -4.647416 -2.287737 1.524039 43 1 0 -5.972078 -3.232799 0.243102 44 1 0 -6.303101 -1.485721 0.561681 45 1 0 -2.314820 -1.565083 2.911928 46 1 0 -0.380202 -0.547977 1.699886 47 1 0 -0.358293 0.012980 -2.031823 48 1 0 2.002385 2.210816 -1.046773 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1755417 0.1427184 0.0891836 Standard basis: 6-31G(d) (6D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 888 primitive gaussians, 473 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2717.7188332948 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 473 RedAO= T EigKep= 3.45D-04 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-13362/179473/Gau-10091.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999664 -0.000953 0.000047 -0.025922 Ang= -2.97 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1314.94014845 A.U. after 12 cycles NFock= 12 Conv=0.75D-08 -V/T= 2.0093 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 -0.000001117 0.000749682 0.000599678 2 7 0.001138526 0.000840966 -0.000419630 3 6 -0.000388162 -0.001624696 -0.000210146 4 6 -0.000038732 -0.000805990 -0.000421638 5 7 -0.000524279 0.000240620 0.000588837 6 6 -0.000066289 -0.000031206 -0.000190316 7 8 -0.000080189 -0.000312129 -0.000172770 8 6 0.000036077 0.000086336 0.000110826 9 1 0.000075634 0.000070805 -0.000080224 10 1 -0.000114789 0.000133974 0.000065888 11 1 0.000044848 0.000014307 -0.000074730 12 1 -0.000006143 0.000254672 -0.000030082 13 1 0.000103944 0.000417510 0.000178772 14 8 0.000538065 0.000760846 -0.000300438 15 6 -0.000549013 -0.000391656 0.000279277 16 6 0.000125836 0.000072329 -0.000122154 17 6 0.000296107 -0.000074822 0.000018841 18 6 -0.000317032 -0.000136692 -0.000005010 19 1 0.000059564 -0.000054746 0.000004838 20 1 0.000075053 0.000007356 0.000095177 21 6 0.000110213 -0.000108669 -0.000308246 22 6 -0.000127801 0.000476117 0.000039285 23 7 0.000232428 -0.000435599 0.000330163 24 1 -0.000256862 0.000225101 -0.000192832 25 6 0.000088711 -0.000167178 -0.000083363 26 6 0.000003028 0.000168147 0.000103850 27 6 0.000208201 0.000159465 0.000031758 28 6 -0.000285316 -0.000189894 0.000038604 29 1 0.000017030 -0.000028331 -0.000045868 30 1 -0.000008855 -0.000037518 -0.000017863 31 1 -0.000014926 -0.000027604 -0.000018149 32 1 -0.000034156 0.000000473 0.000009119 33 6 0.000123227 -0.000152841 0.000070202 34 6 -0.000151799 0.000146315 -0.000082872 35 6 -0.000079558 0.000157454 0.000215416 36 6 0.000145975 -0.000172779 -0.000018857 37 6 0.000104863 0.000034175 -0.000508529 38 6 -0.000020772 0.000136180 0.000648217 39 1 -0.000088320 -0.000113496 -0.000064274 40 8 -0.000019958 -0.000053291 0.000195833 41 6 -0.000118537 0.000054081 -0.000140090 42 8 0.000018988 -0.000008183 -0.000074359 43 1 -0.000023938 -0.000004453 0.000035161 44 1 0.000053447 0.000011461 0.000005457 45 1 -0.000001477 -0.000048023 -0.000009364 46 1 -0.000132181 -0.000059825 0.000000687 47 1 -0.000086503 -0.000126463 -0.000041914 48 1 -0.000063061 -0.000052286 -0.000032169 ------------------------------------------------------------------- Cartesian Forces: Max 0.001624696 RMS 0.000288646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001236398 RMS 0.000171420 Search for a local minimum. Step number 26 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 DE= -1.04D-04 DEPred=-6.36D-05 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 2.06D-01 DXNew= 4.5551D+00 6.1701D-01 Trust test= 1.63D+00 RLast= 2.06D-01 DXMaxT set to 2.71D+00 ITU= 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 -1 1 1 1 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00048 0.00159 0.00318 0.00603 0.00794 Eigenvalues --- 0.00925 0.01266 0.01344 0.01472 0.01738 Eigenvalues --- 0.01761 0.01919 0.02199 0.02554 0.02653 Eigenvalues --- 0.02711 0.02788 0.02805 0.02810 0.02817 Eigenvalues --- 0.02817 0.02820 0.02846 0.02859 0.02862 Eigenvalues --- 0.02865 0.02867 0.02874 0.02880 0.02898 Eigenvalues --- 0.03040 0.03114 0.03542 0.03795 0.04048 Eigenvalues --- 0.04887 0.05478 0.05870 0.06211 0.06484 Eigenvalues --- 0.06568 0.06803 0.07232 0.07546 0.07557 Eigenvalues --- 0.07787 0.08805 0.09818 0.09972 0.10814 Eigenvalues --- 0.11778 0.11878 0.12030 0.15467 0.15899 Eigenvalues --- 0.15959 0.15993 0.15999 0.16000 0.16001 Eigenvalues --- 0.16023 0.16033 0.16311 0.17298 0.18277 Eigenvalues --- 0.19188 0.19968 0.20543 0.21794 0.21991 Eigenvalues --- 0.22284 0.22415 0.22649 0.23387 0.23572 Eigenvalues --- 0.23807 0.24055 0.24488 0.24643 0.24896 Eigenvalues --- 0.24969 0.25337 0.26021 0.27342 0.27623 Eigenvalues --- 0.28436 0.29590 0.30472 0.31281 0.31405 Eigenvalues --- 0.31661 0.31764 0.31839 0.32087 0.32114 Eigenvalues --- 0.32142 0.32189 0.32236 0.32514 0.32722 Eigenvalues --- 0.32953 0.33251 0.33306 0.33322 0.33332 Eigenvalues --- 0.33371 0.33414 0.33621 0.34382 0.34700 Eigenvalues --- 0.36095 0.37305 0.37776 0.39540 0.41246 Eigenvalues --- 0.43629 0.45622 0.46245 0.48477 0.49551 Eigenvalues --- 0.49983 0.50587 0.50968 0.51504 0.52730 Eigenvalues --- 0.53143 0.53680 0.55508 0.55905 0.56295 Eigenvalues --- 0.56774 0.56940 0.57376 0.57732 0.61397 Eigenvalues --- 0.73969 1.00413 1.00823 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-1.48054257D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.20647 -0.12585 0.17411 -0.69941 0.44469 Iteration 1 RMS(Cart)= 0.05227038 RMS(Int)= 0.00097975 Iteration 2 RMS(Cart)= 0.00138821 RMS(Int)= 0.00005822 Iteration 3 RMS(Cart)= 0.00000123 RMS(Int)= 0.00005822 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005822 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80901 -0.00030 0.00014 -0.00058 -0.00037 2.80864 R2 2.91087 -0.00011 0.00006 -0.00002 0.00014 2.91101 R3 2.90429 0.00024 -0.00037 0.00048 0.00012 2.90441 R4 2.08448 0.00003 0.00006 0.00006 0.00012 2.08460 R5 2.58809 -0.00065 0.00051 -0.00169 -0.00120 2.58689 R6 2.82156 0.00095 0.00007 0.00191 0.00194 2.82349 R7 2.87944 -0.00039 -0.00029 0.00062 0.00021 2.87965 R8 2.31601 0.00006 0.00002 0.00007 0.00009 2.31609 R9 2.74467 -0.00081 0.00059 -0.00027 0.00025 2.74491 R10 2.06725 0.00010 -0.00058 -0.00028 -0.00086 2.06639 R11 2.08349 0.00014 0.00007 0.00066 0.00073 2.08422 R12 2.57536 0.00012 0.00063 -0.00005 0.00059 2.57595 R13 2.75170 0.00009 -0.00006 -0.00008 -0.00014 2.75156 R14 2.31653 0.00027 0.00005 -0.00002 0.00003 2.31656 R15 2.07500 0.00011 0.00020 0.00038 0.00058 2.07558 R16 2.07168 0.00002 -0.00024 -0.00033 -0.00056 2.07112 R17 2.05858 0.00004 -0.00014 0.00026 0.00013 2.05870 R18 2.82582 -0.00011 -0.00020 -0.00022 -0.00043 2.82539 R19 2.90008 0.00025 0.00046 0.00093 0.00139 2.90147 R20 2.07415 -0.00006 -0.00014 -0.00038 -0.00051 2.07364 R21 2.58203 0.00002 0.00022 0.00020 0.00043 2.58246 R22 2.61438 0.00001 -0.00005 0.00002 -0.00003 2.61435 R23 2.82429 -0.00029 -0.00029 -0.00032 -0.00057 2.82372 R24 2.72081 0.00011 0.00008 0.00028 0.00035 2.72116 R25 2.07510 0.00007 -0.00015 -0.00011 -0.00026 2.07484 R26 2.06574 -0.00008 -0.00006 -0.00009 -0.00016 2.06558 R27 2.69099 0.00017 -0.00043 0.00012 -0.00030 2.69069 R28 2.65438 0.00007 -0.00003 0.00012 0.00009 2.65448 R29 2.61706 -0.00021 -0.00007 -0.00037 -0.00043 2.61663 R30 2.64044 -0.00002 0.00007 0.00019 0.00026 2.64070 R31 1.90639 0.00009 -0.00014 0.00002 -0.00012 1.90627 R32 2.62963 -0.00016 0.00014 -0.00010 0.00004 2.62967 R33 2.05394 0.00003 -0.00003 0.00001 -0.00002 2.05392 R34 2.66297 0.00000 -0.00001 -0.00001 -0.00003 2.66294 R35 2.05317 0.00003 0.00000 0.00004 0.00004 2.05321 R36 2.62694 -0.00024 0.00026 -0.00025 0.00001 2.62695 R37 2.05317 0.00004 -0.00003 0.00005 0.00002 2.05319 R38 2.05403 0.00005 -0.00002 0.00004 0.00002 2.05405 R39 2.64361 -0.00017 0.00036 0.00000 0.00036 2.64397 R40 2.66357 0.00022 0.00027 0.00065 0.00092 2.66449 R41 2.65409 0.00003 -0.00010 0.00018 0.00008 2.65417 R42 2.05154 0.00000 0.00007 -0.00012 -0.00005 2.05150 R43 2.61161 -0.00026 0.00011 -0.00037 -0.00026 2.61135 R44 2.04950 0.00004 -0.00004 0.00004 0.00000 2.04950 R45 2.62982 0.00006 0.00007 0.00024 0.00031 2.63013 R46 2.59818 -0.00008 -0.00006 -0.00024 -0.00030 2.59788 R47 2.60870 -0.00029 0.00009 -0.00050 -0.00041 2.60828 R48 2.60133 0.00011 0.00007 0.00020 0.00027 2.60160 R49 2.04825 -0.00005 -0.00028 -0.00027 -0.00056 2.04770 R50 2.70492 -0.00012 -0.00005 -0.00037 -0.00042 2.70450 R51 2.70772 0.00001 0.00000 0.00001 0.00000 2.70773 R52 2.06674 0.00004 -0.00010 0.00003 -0.00006 2.06667 R53 2.07749 0.00005 0.00008 0.00011 0.00019 2.07768 A1 1.95822 0.00019 -0.00228 -0.00104 -0.00328 1.95494 A2 1.97340 0.00013 0.00140 0.00132 0.00264 1.97604 A3 1.89097 0.00001 -0.00088 -0.00030 -0.00117 1.88980 A4 1.90620 -0.00029 -0.00040 0.00171 0.00139 1.90759 A5 1.86210 0.00000 0.00143 -0.00005 0.00132 1.86342 A6 1.86730 -0.00005 0.00089 -0.00179 -0.00090 1.86639 A7 2.07654 -0.00030 -0.00098 -0.00289 -0.00409 2.07245 A8 2.13850 -0.00025 0.00260 0.00127 0.00368 2.14218 A9 1.98953 0.00053 0.00278 0.00182 0.00466 1.99419 A10 2.04297 0.00026 -0.00288 -0.00188 -0.00507 2.03790 A11 2.15695 0.00097 0.00130 0.00096 0.00246 2.15942 A12 2.08324 -0.00124 0.00145 0.00089 0.00254 2.08578 A13 2.01154 0.00005 -0.00410 -0.00265 -0.00721 2.00433 A14 1.85215 -0.00007 0.00110 0.00028 0.00153 1.85368 A15 1.88348 0.00001 0.00097 0.00167 0.00278 1.88626 A16 1.90408 0.00005 0.00071 -0.00022 0.00063 1.90470 A17 1.94273 0.00016 0.00065 0.00219 0.00295 1.94568 A18 1.86219 -0.00023 0.00106 -0.00132 -0.00032 1.86188 A19 2.12610 -0.00002 -0.00444 -0.00340 -0.00820 2.11790 A20 2.05123 -0.00051 0.00225 0.00113 0.00338 2.05460 A21 2.09184 0.00052 0.00046 0.00050 0.00094 2.09278 A22 2.03035 -0.00027 -0.00280 -0.00287 -0.00576 2.02459 A23 2.09840 -0.00014 0.00141 0.00228 0.00373 2.10213 A24 2.15413 0.00041 0.00142 0.00059 0.00205 2.15618 A25 1.93501 0.00009 0.00145 0.00142 0.00287 1.93788 A26 1.92351 -0.00021 -0.00059 -0.00162 -0.00221 1.92131 A27 1.88534 0.00012 -0.00032 0.00072 0.00040 1.88574 A28 1.89618 -0.00002 0.00036 0.00014 0.00050 1.89668 A29 1.90712 -0.00008 -0.00114 -0.00174 -0.00287 1.90424 A30 1.91667 0.00010 0.00022 0.00109 0.00131 1.91798 A31 1.91389 -0.00009 -0.00045 -0.00103 -0.00157 1.91231 A32 1.95310 0.00027 0.00001 0.00051 0.00055 1.95364 A33 1.86106 -0.00004 -0.00170 -0.00116 -0.00283 1.85822 A34 1.94606 -0.00015 0.00240 0.00231 0.00471 1.95077 A35 1.91961 -0.00004 -0.00037 -0.00099 -0.00134 1.91828 A36 1.86759 0.00005 -0.00007 0.00021 0.00012 1.86771 A37 2.20605 0.00012 -0.00088 -0.00080 -0.00174 2.20431 A38 2.15567 -0.00016 0.00113 0.00116 0.00234 2.15801 A39 1.92063 0.00004 -0.00026 -0.00032 -0.00056 1.92007 A40 2.10551 0.00001 0.00019 -0.00023 -0.00004 2.10546 A41 1.86946 0.00000 0.00013 0.00019 0.00031 1.86976 A42 2.30818 0.00000 -0.00036 0.00007 -0.00027 2.30791 A43 1.90952 0.00001 0.00051 -0.00115 -0.00071 1.90881 A44 1.91003 0.00003 0.00031 0.00005 0.00040 1.91043 A45 1.87370 -0.00005 -0.00059 0.00034 -0.00024 1.87346 A46 1.95856 0.00012 -0.00018 0.00112 0.00098 1.95954 A47 1.96180 -0.00008 -0.00001 -0.00001 -0.00001 1.96179 A48 1.84733 -0.00003 -0.00008 -0.00034 -0.00043 1.84690 A49 1.86061 -0.00014 -0.00013 -0.00024 -0.00037 1.86024 A50 2.34636 0.00017 -0.00019 0.00004 -0.00014 2.34621 A51 2.07622 -0.00003 0.00032 0.00019 0.00051 2.07673 A52 1.87646 0.00011 0.00021 0.00010 0.00032 1.87679 A53 2.13247 -0.00008 0.00001 -0.00034 -0.00033 2.13214 A54 2.27414 -0.00003 -0.00021 0.00024 0.00001 2.27415 A55 1.89717 -0.00001 0.00007 0.00033 0.00037 1.89754 A56 2.17828 0.00010 0.00044 0.00152 0.00192 2.18020 A57 2.18651 -0.00005 0.00065 0.00026 0.00086 2.18737 A58 2.05117 0.00003 -0.00016 0.00006 -0.00010 2.05107 A59 2.11763 0.00000 0.00018 0.00025 0.00044 2.11807 A60 2.11439 -0.00003 -0.00002 -0.00031 -0.00034 2.11405 A61 2.11610 0.00003 0.00014 0.00019 0.00033 2.11643 A62 2.08220 0.00001 -0.00029 -0.00001 -0.00030 2.08190 A63 2.08488 -0.00004 0.00015 -0.00018 -0.00002 2.08486 A64 2.11333 0.00003 -0.00008 -0.00011 -0.00020 2.11313 A65 2.08183 -0.00003 0.00013 0.00003 0.00016 2.08199 A66 2.08802 -0.00001 -0.00005 0.00009 0.00004 2.08806 A67 2.07705 0.00001 -0.00022 0.00002 -0.00020 2.07685 A68 2.10260 0.00003 0.00009 -0.00001 0.00008 2.10268 A69 2.10353 -0.00004 0.00013 0.00000 0.00012 2.10365 A70 2.10369 -0.00027 0.00034 -0.00040 -0.00009 2.10360 A71 2.08005 0.00034 0.00002 0.00069 0.00068 2.08073 A72 2.09920 -0.00008 -0.00020 -0.00028 -0.00049 2.09871 A73 2.12665 0.00007 0.00017 0.00028 0.00046 2.12710 A74 2.08217 -0.00004 0.00023 0.00009 0.00031 2.08248 A75 2.07434 -0.00003 -0.00040 -0.00039 -0.00079 2.07355 A76 2.03919 -0.00002 -0.00009 -0.00010 -0.00020 2.03900 A77 2.12499 -0.00001 0.00001 -0.00009 -0.00008 2.12491 A78 2.11897 0.00003 0.00009 0.00018 0.00027 2.11924 A79 2.12336 -0.00002 0.00011 -0.00011 -0.00001 2.12335 A80 2.24435 -0.00001 -0.00004 -0.00001 -0.00006 2.24429 A81 1.91532 0.00002 -0.00007 0.00009 0.00002 1.91534 A82 2.13117 0.00010 -0.00002 0.00041 0.00039 2.13155 A83 1.91318 -0.00007 -0.00008 -0.00032 -0.00040 1.91278 A84 2.23875 -0.00003 0.00010 -0.00012 -0.00002 2.23873 A85 2.04676 -0.00006 0.00004 -0.00019 -0.00015 2.04662 A86 2.11620 -0.00005 -0.00028 -0.00061 -0.00090 2.11531 A87 2.11942 0.00011 0.00024 0.00087 0.00111 2.12053 A88 1.84124 0.00002 -0.00020 -0.00004 -0.00025 1.84099 A89 1.88608 0.00002 -0.00017 -0.00002 -0.00019 1.88588 A90 1.91025 0.00000 0.00002 0.00009 0.00011 1.91036 A91 1.91180 0.00000 0.00010 0.00007 0.00017 1.91197 A92 1.90885 -0.00001 -0.00005 -0.00005 -0.00011 1.90874 A93 1.91023 -0.00002 0.00015 -0.00005 0.00010 1.91033 A94 1.93593 0.00001 -0.00005 -0.00004 -0.00009 1.93584 A95 1.84051 0.00001 -0.00020 -0.00015 -0.00035 1.84015 D1 0.77088 0.00006 0.00589 0.01030 0.01617 0.78705 D2 -2.81147 0.00014 0.01748 0.01125 0.02868 -2.78279 D3 2.93626 -0.00007 0.00464 0.01279 0.01750 2.95376 D4 -0.64609 0.00001 0.01624 0.01374 0.03001 -0.61608 D5 -1.28028 -0.00005 0.00603 0.01117 0.01720 -1.26307 D6 1.42056 0.00003 0.01763 0.01212 0.02972 1.45027 D7 -0.53840 -0.00008 -0.01033 -0.00778 -0.01812 -0.55652 D8 2.62858 -0.00004 -0.01128 -0.00771 -0.01898 2.60960 D9 -2.74073 -0.00017 -0.01017 -0.01003 -0.02023 -2.76096 D10 0.42625 -0.00013 -0.01112 -0.00997 -0.02109 0.40516 D11 1.52988 0.00003 -0.01178 -0.00876 -0.02056 1.50933 D12 -1.58632 0.00007 -0.01273 -0.00870 -0.02142 -1.60774 D13 0.83705 0.00017 -0.00489 -0.00011 -0.00501 0.83204 D14 -1.31545 0.00000 -0.00521 -0.00079 -0.00602 -1.32147 D15 2.97052 0.00005 -0.00496 -0.00059 -0.00559 2.96493 D16 3.03065 0.00029 -0.00716 0.00081 -0.00629 3.02436 D17 0.87815 0.00012 -0.00747 0.00014 -0.00730 0.87085 D18 -1.11907 0.00017 -0.00722 0.00033 -0.00686 -1.12594 D19 -1.24331 0.00012 -0.00521 0.00066 -0.00452 -1.24783 D20 2.88738 -0.00005 -0.00553 -0.00002 -0.00554 2.88184 D21 0.89016 0.00000 -0.00527 0.00018 -0.00510 0.88506 D22 -0.33748 0.00001 0.01684 0.00350 0.02027 -0.31720 D23 2.79719 -0.00011 0.01329 0.00018 0.01343 2.81062 D24 -3.07439 0.00010 0.00619 0.00264 0.00879 -3.06560 D25 0.06028 -0.00002 0.00264 -0.00068 0.00194 0.06222 D26 0.07526 -0.00006 -0.01681 -0.01890 -0.03572 0.03955 D27 2.24421 -0.00013 -0.01404 -0.01632 -0.03041 2.21381 D28 -2.00245 0.00006 -0.01513 -0.01649 -0.03166 -2.03412 D29 2.79603 -0.00016 -0.00676 -0.01908 -0.02572 2.77030 D30 -1.31821 -0.00023 -0.00399 -0.01650 -0.02042 -1.33862 D31 0.71831 -0.00004 -0.00508 -0.01667 -0.02167 0.69664 D32 -0.32070 -0.00009 -0.03411 -0.01830 -0.05237 -0.37307 D33 -2.42999 -0.00013 -0.03331 -0.01659 -0.04982 -2.47981 D34 1.86244 0.00017 -0.03549 -0.01598 -0.05148 1.81096 D35 2.82751 0.00002 -0.03068 -0.01514 -0.04583 2.78168 D36 0.71822 -0.00002 -0.02988 -0.01342 -0.04328 0.67494 D37 -1.27254 0.00028 -0.03206 -0.01281 -0.04494 -1.31748 D38 0.55277 0.00010 0.03039 0.02140 0.05172 0.60449 D39 -2.76835 0.00009 0.01855 0.01023 0.02884 -2.73951 D40 2.63355 0.00007 0.02967 0.01985 0.04940 2.68295 D41 -0.68756 0.00007 0.01783 0.00868 0.02652 -0.66105 D42 -1.59929 -0.00008 0.03177 0.01939 0.05116 -1.54813 D43 1.36278 -0.00009 0.01994 0.00823 0.02827 1.39105 D44 -0.10380 -0.00008 -0.00791 -0.00813 -0.01591 -0.11971 D45 3.01151 -0.00013 -0.00693 -0.00817 -0.01500 2.99651 D46 -3.06179 0.00003 0.00404 0.00325 0.00725 -3.05455 D47 0.05352 -0.00001 0.00502 0.00321 0.00816 0.06168 D48 -1.03089 0.00004 -0.01347 -0.01411 -0.02748 -1.05837 D49 1.06916 -0.00006 -0.01247 -0.01408 -0.02645 1.04271 D50 -3.12002 0.00002 -0.01275 -0.01327 -0.02591 3.13725 D51 1.93486 -0.00002 -0.02544 -0.02547 -0.05101 1.88385 D52 -2.24828 -0.00012 -0.02444 -0.02544 -0.04997 -2.29825 D53 -0.15428 -0.00005 -0.02471 -0.02463 -0.04944 -0.20371 D54 0.29927 0.00010 0.00744 0.01243 0.01985 0.31912 D55 -2.89052 0.00015 0.00736 0.01360 0.02093 -2.86960 D56 -1.87377 -0.00007 0.00605 0.01091 0.01697 -1.85680 D57 1.21962 -0.00003 0.00598 0.01207 0.01804 1.23766 D58 2.34054 -0.00002 0.00487 0.00984 0.01471 2.35526 D59 -0.84925 0.00003 0.00480 0.01100 0.01579 -0.83347 D60 -1.24707 -0.00003 -0.02462 -0.02900 -0.05358 -1.30065 D61 1.91837 0.00003 -0.02958 -0.02927 -0.05881 1.85956 D62 0.90380 -0.00006 -0.02344 -0.02827 -0.05174 0.85206 D63 -2.21394 0.00000 -0.02839 -0.02854 -0.05697 -2.27091 D64 3.00354 -0.00016 -0.02254 -0.02800 -0.05053 2.95300 D65 -0.11420 -0.00010 -0.02749 -0.02827 -0.05576 -0.16997 D66 -0.04790 -0.00005 0.00271 -0.00012 0.00258 -0.04532 D67 3.08492 0.00004 0.00031 0.00187 0.00216 3.08707 D68 3.13647 -0.00008 0.00274 -0.00119 0.00156 3.13803 D69 -0.01390 0.00000 0.00035 0.00080 0.00113 -0.01277 D70 -3.07356 -0.00007 -0.00053 -0.00258 -0.00309 -3.07665 D71 -0.14267 0.00011 0.00525 0.00776 0.01302 -0.12965 D72 0.02674 -0.00003 -0.00062 -0.00160 -0.00221 0.02453 D73 2.95763 0.00015 0.00516 0.00874 0.01390 2.97153 D74 -0.53436 -0.00004 -0.00428 -0.00620 -0.01050 -0.54486 D75 1.58915 0.00008 -0.00365 -0.00619 -0.00984 1.57931 D76 -2.61416 0.00006 -0.00388 -0.00585 -0.00972 -2.62388 D77 2.61856 -0.00015 -0.00117 -0.00876 -0.00995 2.60861 D78 -1.54110 -0.00003 -0.00053 -0.00875 -0.00930 -1.55040 D79 0.53877 -0.00004 -0.00076 -0.00841 -0.00917 0.52959 D80 -0.00363 0.00003 0.00004 0.00029 0.00033 -0.00330 D81 3.13571 -0.00001 0.00001 -0.00099 -0.00098 3.13473 D82 3.12775 0.00013 -0.00277 0.00259 -0.00016 3.12760 D83 -0.01609 0.00009 -0.00280 0.00131 -0.00147 -0.01756 D84 0.01957 -0.00005 -0.00041 -0.00124 -0.00165 0.01792 D85 -3.13649 -0.00004 -0.00035 -0.00128 -0.00163 -3.13813 D86 -3.12018 -0.00001 -0.00038 -0.00020 -0.00058 -3.12076 D87 0.00693 0.00000 -0.00033 -0.00023 -0.00056 0.00637 D88 3.13620 0.00005 0.00061 0.00168 0.00229 3.13849 D89 -0.00001 0.00003 0.00012 0.00107 0.00120 0.00118 D90 -0.00786 0.00000 0.00059 0.00028 0.00086 -0.00700 D91 3.13911 -0.00001 0.00009 -0.00033 -0.00024 3.13887 D92 -0.02832 0.00005 0.00062 0.00173 0.00235 -0.02597 D93 -2.95797 -0.00016 -0.00515 -0.00886 -0.01400 -2.97197 D94 3.12934 0.00004 0.00056 0.00178 0.00234 3.13167 D95 0.19969 -0.00017 -0.00521 -0.00881 -0.01402 0.18567 D96 -0.00046 0.00000 -0.00014 -0.00001 -0.00015 -0.00061 D97 3.14057 0.00000 0.00016 0.00031 0.00047 3.14104 D98 3.12303 0.00001 -0.00007 -0.00005 -0.00013 3.12290 D99 -0.01912 0.00001 0.00023 0.00026 0.00049 -0.01862 D100 -0.00499 0.00001 0.00037 0.00020 0.00057 -0.00443 D101 3.13826 0.00000 0.00031 0.00007 0.00038 3.13864 D102 3.13716 0.00001 0.00006 -0.00012 -0.00006 3.13710 D103 -0.00278 0.00000 0.00000 -0.00025 -0.00025 -0.00302 D104 0.00400 -0.00001 -0.00011 -0.00016 -0.00027 0.00374 D105 -3.13848 0.00000 -0.00002 -0.00019 -0.00020 -3.13869 D106 -3.13925 0.00000 -0.00005 -0.00003 -0.00008 -3.13933 D107 0.00145 0.00000 0.00004 -0.00006 -0.00001 0.00143 D108 0.00264 0.00000 -0.00038 -0.00009 -0.00047 0.00218 D109 3.13885 0.00002 0.00012 0.00051 0.00063 3.13949 D110 -3.13805 0.00000 -0.00047 -0.00006 -0.00053 -3.13858 D111 -0.00184 0.00001 0.00003 0.00054 0.00057 -0.00128 D112 -3.12113 0.00000 -0.00416 -0.00174 -0.00591 -3.12704 D113 0.01307 -0.00005 -0.00429 -0.00517 -0.00946 0.00361 D114 -0.00366 -0.00006 0.00085 -0.00146 -0.00061 -0.00426 D115 3.13055 -0.00011 0.00072 -0.00488 -0.00416 3.12639 D116 3.11398 0.00000 0.00418 0.00151 0.00568 3.11967 D117 -0.07004 0.00004 0.00394 0.00356 0.00749 -0.06255 D118 -0.00382 0.00007 -0.00078 0.00125 0.00046 -0.00335 D119 3.09534 0.00011 -0.00102 0.00329 0.00227 3.09761 D120 0.00787 0.00001 -0.00037 0.00058 0.00020 0.00807 D121 3.14124 -0.00001 -0.00020 -0.00117 -0.00136 3.13988 D122 -3.12637 0.00006 -0.00025 0.00398 0.00373 -3.12264 D123 0.00700 0.00003 -0.00007 0.00224 0.00217 0.00917 D124 -0.00476 0.00003 -0.00014 0.00047 0.00033 -0.00444 D125 3.11636 -0.00002 -0.00085 -0.00221 -0.00306 3.11330 D126 -3.13816 0.00005 -0.00032 0.00221 0.00189 -3.13628 D127 -0.01704 0.00001 -0.00103 -0.00047 -0.00149 -0.01854 D128 -0.00271 -0.00002 0.00018 -0.00065 -0.00046 -0.00317 D129 3.12545 -0.00006 -0.00020 -0.00277 -0.00297 3.12249 D130 -3.12730 0.00002 0.00077 0.00157 0.00235 -3.12495 D131 0.00086 -0.00002 0.00039 -0.00055 -0.00016 0.00070 D132 3.02438 0.00006 -0.00139 0.00183 0.00044 3.02482 D133 -0.13572 0.00002 -0.00203 -0.00059 -0.00262 -0.13834 D134 0.00699 -0.00003 0.00028 -0.00023 0.00005 0.00704 D135 -3.09209 -0.00006 0.00053 -0.00224 -0.00171 -3.09380 D136 -3.11849 0.00002 0.00074 0.00232 0.00306 -3.11543 D137 0.06562 -0.00001 0.00099 0.00031 0.00130 0.06692 D138 0.13456 0.00002 0.00143 0.00146 0.00289 0.13745 D139 -3.02153 -0.00002 0.00102 -0.00083 0.00019 -3.02133 D140 -0.21748 -0.00001 -0.00268 -0.00184 -0.00452 -0.22200 D141 -2.29479 -0.00001 -0.00253 -0.00181 -0.00434 -2.29913 D142 1.86238 -0.00002 -0.00254 -0.00187 -0.00441 1.85797 D143 0.21794 0.00000 0.00292 0.00150 0.00442 0.22236 D144 2.29614 0.00001 0.00281 0.00157 0.00438 2.30052 D145 -1.86291 0.00000 0.00280 0.00146 0.00427 -1.85864 Item Value Threshold Converged? Maximum Force 0.001236 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 0.254911 0.001800 NO RMS Displacement 0.052545 0.001200 NO Predicted change in Energy=-3.134975D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.392521 -0.524359 0.121120 2 7 0 -0.012628 0.160908 1.376215 3 6 0 0.478513 1.413113 1.630594 4 6 0 1.713405 1.838395 0.845555 5 7 0 2.497799 0.743427 0.301809 6 6 0 1.905504 -0.401617 -0.141133 7 8 0 2.506053 -1.287167 -0.739378 8 6 0 3.900190 0.997578 0.003771 9 1 0 4.005917 1.792851 -0.746383 10 1 0 4.429352 1.301407 0.914194 11 1 0 4.333989 0.078143 -0.387751 12 1 0 2.333093 2.413226 1.539292 13 1 0 1.392342 2.536869 0.054679 14 8 0 -0.026225 2.192480 2.430580 15 6 0 -1.280461 -0.159715 2.098864 16 6 0 -1.990372 -1.271695 1.395345 17 6 0 -1.440257 -2.142304 0.497037 18 6 0 -0.010979 -2.006901 0.082777 19 1 0 0.665114 -2.586714 0.724821 20 1 0 0.163605 -2.365853 -0.934794 21 6 0 -2.467712 -3.084175 0.135453 22 6 0 -3.631331 -2.718069 0.869831 23 7 0 -3.317409 -1.594619 1.615888 24 1 0 -3.897711 -1.191731 2.335971 25 6 0 -4.830866 -3.427175 0.764925 26 6 0 -4.857736 -4.521630 -0.094083 27 6 0 -3.719617 -4.897939 -0.834917 28 6 0 -2.528126 -4.189727 -0.728986 29 1 0 -1.655012 -4.488947 -1.303106 30 1 0 -3.777170 -5.756493 -1.498289 31 1 0 -5.774908 -5.095230 -0.195510 32 1 0 -5.711226 -3.136403 1.332149 33 6 0 -1.030289 -0.489206 3.577473 34 6 0 -0.470380 -1.716977 3.947123 35 6 0 -0.245309 -2.054688 5.291738 36 6 0 -0.612697 -1.118764 6.239696 37 6 0 -1.174137 0.103110 5.880629 38 6 0 -1.392520 0.451731 4.563113 39 1 0 -1.789716 1.423010 4.292870 40 8 0 -1.465472 0.828212 7.014064 41 6 0 -0.891985 0.089987 8.097737 42 8 0 -0.531066 -1.207743 7.609122 43 1 0 -1.630499 -0.016115 8.897350 44 1 0 0.007492 0.607910 8.460386 45 1 0 0.187404 -3.007663 5.576064 46 1 0 -0.210202 -2.436073 3.176572 47 1 0 -1.892628 0.750584 2.071915 48 1 0 -0.117847 -0.030478 -0.722970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.486270 0.000000 3 C 2.457580 1.368921 0.000000 4 C 2.802168 2.464701 1.523846 0.000000 5 N 2.464168 2.792117 2.508319 1.452546 0.000000 6 C 1.540442 2.509583 2.910079 2.455221 1.363135 7 O 2.406107 3.593940 4.125432 3.592971 2.281984 8 C 3.825416 4.230102 3.811442 2.489499 1.456063 9 H 4.379345 4.828806 4.270457 2.791408 2.115282 10 H 4.500933 4.609272 4.016819 2.769375 2.101726 11 H 4.019593 4.691642 4.551983 3.389247 2.071157 12 H 3.795582 3.256062 2.109035 1.093488 2.084880 13 H 3.221052 3.060325 2.140425 1.102920 2.121213 14 O 3.590288 2.288920 1.225623 2.379914 3.605845 15 C 2.615971 1.494129 2.405629 3.811359 4.280224 16 C 2.803630 2.442170 3.654987 4.867535 5.039863 17 C 2.473486 2.848836 4.196143 5.090483 4.886087 18 C 1.536949 2.524358 3.785741 4.282713 3.729108 19 H 2.166119 2.903976 4.105345 4.549185 3.824594 20 H 2.135055 3.428753 4.578315 4.821538 4.079862 21 C 3.838463 4.254115 5.580438 6.497513 6.271723 22 C 4.643740 4.651876 5.876754 7.023401 7.061929 23 N 4.140455 3.749787 4.843108 6.139062 6.403898 24 H 4.874119 4.224292 5.141411 6.548864 6.984641 25 C 6.010374 6.038497 7.236524 8.400013 8.444983 26 C 6.602248 6.896595 8.165246 9.193080 9.054361 27 C 6.078806 6.650023 7.970722 8.815890 8.471920 28 C 4.763169 5.448635 6.782279 7.537109 7.117476 29 H 4.683884 5.612249 6.927686 7.483197 6.870177 30 H 6.883606 7.579590 8.905279 9.660349 9.212196 31 H 7.683118 7.956204 9.208608 10.258353 10.137797 32 H 6.748710 6.583937 7.687655 8.950449 9.137985 33 C 3.737914 2.510741 3.112176 4.517628 4.969584 34 C 4.099419 3.216451 4.008013 5.198972 5.305845 35 C 5.429919 4.504922 5.094461 6.225849 6.344563 36 C 6.229025 5.064691 5.370751 6.576648 6.957115 37 C 6.001673 4.652116 4.744487 6.058141 6.709422 38 C 4.885737 3.484968 3.608974 5.038834 5.777403 39 H 5.094889 3.641129 3.497524 4.932380 5.896879 40 O 7.265965 5.860152 5.753515 7.012576 7.795452 41 C 8.102703 6.779171 6.741875 7.901844 8.526085 42 O 7.575632 6.402431 6.605372 7.749996 8.147264 43 H 9.020706 7.695214 7.700414 8.913602 9.565724 44 H 8.424586 7.098288 6.893205 7.899993 8.531259 45 H 5.997106 5.264844 5.932515 6.941950 6.872144 46 H 3.654273 3.166170 4.204832 5.234977 5.070183 47 H 3.263892 2.089526 2.501204 3.961157 4.733834 48 H 1.103124 2.110516 2.824688 3.050646 2.913882 6 7 8 9 10 6 C 0.000000 7 O 1.225869 0.000000 8 C 2.440802 2.777760 0.000000 9 H 3.097378 3.425807 1.098349 0.000000 10 H 3.222392 3.624099 1.095990 1.782788 0.000000 11 H 2.487675 2.308476 1.089418 1.782266 1.789002 12 H 3.306056 4.349157 2.611069 2.899572 2.453812 13 H 2.989377 4.061297 2.943011 2.833027 3.389478 14 O 4.132145 5.344998 4.768011 5.148880 4.790157 15 C 3.902112 4.864612 5.706828 6.312982 6.011679 16 C 4.277342 4.977461 6.464116 7.066394 6.932909 17 C 3.825098 4.222954 6.214704 6.833180 6.818026 18 C 2.509976 2.743976 4.932583 5.591160 5.599347 19 H 2.657649 2.687333 4.881883 5.701404 5.415056 20 H 2.742687 2.586274 5.114258 5.665129 5.921499 21 C 5.137863 5.360308 7.564934 8.152969 8.210314 22 C 6.086423 6.504193 8.442743 9.015992 9.007373 23 N 5.638191 6.289238 7.836590 8.407520 8.300099 24 H 6.359059 7.104581 8.428493 8.993107 8.807790 25 C 7.440002 7.789284 9.817797 10.374077 10.398722 26 C 7.919479 8.068677 10.352415 10.902409 11.007924 27 C 7.234655 7.197622 9.670676 10.220489 10.387347 28 C 5.861094 5.811017 8.292666 8.859191 9.014382 29 H 5.543800 5.280497 7.916448 8.474494 8.687007 30 H 7.925235 7.747884 10.335159 10.868965 11.089681 31 H 9.001205 9.130797 11.435451 11.975545 12.094434 32 H 8.225825 8.673786 10.546739 11.092372 11.077011 33 C 4.738627 5.637168 6.268293 7.019038 6.333012 34 C 4.908038 5.568409 6.482339 7.374628 6.505127 35 C 6.072457 6.673338 7.379979 8.326788 7.230403 36 C 6.897146 7.646073 7.983221 8.866477 7.722724 37 C 6.782371 7.700724 7.815774 8.579363 7.582907 38 C 5.808193 6.807279 7.007020 7.689765 6.923205 39 H 6.053453 7.149979 7.138094 7.688967 7.078633 40 O 8.004549 8.964580 8.829678 9.544169 8.495956 41 C 8.714735 9.567540 9.449918 10.252203 9.021500 42 O 8.164140 8.884135 9.074185 9.970068 8.701934 43 H 9.713193 10.563766 10.521969 11.315615 10.108830 44 H 8.866100 9.719557 9.317686 10.107230 8.773757 45 H 6.513807 6.944137 7.802383 8.809047 7.635132 46 H 4.429717 4.902315 6.225106 7.144861 6.372800 47 H 4.544333 5.603945 6.155889 6.619816 6.450671 48 H 2.137809 2.909362 4.210662 4.508937 5.013107 11 12 13 14 15 11 H 0.000000 12 H 3.629008 0.000000 13 H 3.859322 1.761923 0.000000 14 O 5.605790 2.531700 2.788519 0.000000 15 C 6.145069 4.471120 4.312091 2.686254 0.000000 16 C 6.708132 5.682580 5.267381 4.114620 1.495131 17 C 6.249412 6.006440 5.487619 4.952619 2.553830 18 C 4.842267 5.210915 4.755622 4.811155 3.014679 19 H 4.669039 5.333378 5.218147 5.121353 3.400527 20 H 4.864614 5.802360 5.150295 5.669231 4.019386 21 C 7.519118 7.432356 6.819287 6.250725 3.717125 22 C 8.535024 7.896374 7.315473 6.288579 3.685416 23 N 8.084343 6.927977 6.456650 5.083084 2.537987 24 H 8.763112 7.242468 6.862318 5.142980 2.823345 25 C 9.879802 9.275357 8.648850 7.578886 5.006104 26 C 10.282605 10.122656 9.429105 8.648509 6.052456 27 C 9.477443 9.783931 9.066415 8.635894 6.083365 28 C 8.088249 8.507381 7.825043 7.548174 5.078819 29 H 7.587115 8.463108 7.777663 7.825269 5.518690 30 H 10.053217 10.644554 9.895222 9.627657 7.106124 31 H 11.357401 11.185980 10.472870 9.646473 7.058578 32 H 10.686333 9.775089 9.180339 7.869103 5.392607 33 C 6.694802 4.887805 5.237972 3.084631 1.535394 34 C 6.715322 5.542174 6.059378 4.216756 2.548991 35 C 7.601022 6.378971 7.154794 5.125686 3.854465 36 C 8.356156 6.576202 7.459106 5.081107 4.302577 37 C 8.344619 6.040240 6.815547 4.193567 3.792377 38 C 7.579151 5.183739 5.694667 3.073218 2.541446 39 H 7.824106 5.055716 5.415573 2.677705 2.752820 40 O 9.433091 6.849415 7.714897 4.994094 5.016912 41 C 9.965664 7.668884 8.711840 6.106283 6.016622 42 O 9.448399 7.626117 8.648192 6.215600 5.658878 43 H 11.036173 8.703607 9.687524 7.019309 6.809006 44 H 9.863507 7.521246 8.734678 6.234626 6.535827 45 H 7.891987 7.091230 7.917032 6.081216 4.728250 46 H 6.298838 5.715308 6.086421 4.691893 2.736552 47 H 6.728514 4.572175 4.248657 2.385616 1.097324 48 H 4.465760 4.134807 3.078422 3.859381 3.054689 16 17 18 19 20 16 C 0.000000 17 C 1.366581 0.000000 18 C 2.486234 1.494250 0.000000 19 H 3.038171 2.163786 1.097955 0.000000 20 H 3.356538 2.161594 1.093059 1.747746 0.000000 21 C 2.258376 1.439975 2.683064 3.226363 2.930059 22 C 2.249646 2.295929 3.772555 4.300898 4.216904 23 N 1.383454 2.252884 3.667818 4.199850 4.383862 24 H 2.128172 3.213152 4.565969 5.035986 5.345162 25 C 3.621040 3.635779 5.070880 5.560016 5.381468 26 C 4.582821 4.205922 5.463168 5.909008 5.528837 27 C 4.594997 3.816164 4.791061 5.196192 4.636901 28 C 3.649228 2.622695 3.429245 3.857459 3.257958 29 H 4.212459 2.965361 3.283911 3.621320 2.819672 30 H 5.628425 4.743927 5.544674 5.892673 5.229118 31 H 5.610076 5.290425 6.545083 6.972341 6.577384 32 H 4.162437 4.463947 5.943865 6.428741 6.344007 33 C 2.509130 3.519928 3.944020 3.925755 5.030681 34 C 3.003368 3.608968 3.902342 3.525481 4.965490 35 C 4.340530 4.942139 5.214449 4.687073 6.247699 36 C 5.038761 5.891572 6.249681 5.848206 7.323332 37 C 4.761733 5.839158 6.278549 6.099209 7.371250 38 C 3.655460 4.823305 5.294048 5.310225 6.370816 39 H 3.961988 5.219381 5.714287 5.902122 6.745326 40 O 6.021224 7.162139 7.628640 7.466973 8.720108 41 C 6.926955 7.940678 8.331429 7.996823 9.419769 42 O 6.383157 7.230615 7.586503 7.122219 8.649988 43 H 7.614859 8.667303 9.180565 8.869501 10.266993 44 H 7.578865 8.548367 8.776213 8.395061 9.855813 45 H 5.023416 5.403206 5.587225 4.892847 6.542458 46 H 2.774446 2.962979 3.129768 2.607672 4.128922 47 H 2.134694 3.324709 3.886001 4.415231 4.793807 48 H 3.087754 2.774346 2.137030 3.040308 2.361792 21 22 23 24 25 21 C 0.000000 22 C 1.423853 0.000000 23 N 2.265491 1.384661 0.000000 24 H 3.235510 2.133127 1.008756 0.000000 25 C 2.469491 1.397398 2.524471 2.887243 0.000000 26 C 2.798424 2.384540 3.723439 4.232616 1.391563 27 C 2.408033 2.768717 4.132813 4.880802 2.440803 28 C 1.404688 2.437018 3.585524 4.500856 2.848836 29 H 2.168713 3.429797 4.434098 5.398538 3.935755 30 H 3.394860 3.855033 5.218301 5.962644 3.414401 31 H 3.884768 3.373540 4.644862 5.016928 2.143842 32 H 3.457628 2.171337 2.861462 2.842225 1.086888 33 C 4.543958 4.366300 3.209466 3.202652 5.566550 34 C 4.515240 4.523662 3.681738 3.823387 5.662596 35 C 5.708432 5.608786 4.812622 4.777163 6.588102 36 C 6.675755 6.364383 5.377871 5.102520 7.286619 37 C 6.696206 6.253395 5.065956 4.653931 7.211450 38 C 5.767395 5.357261 4.071718 3.733244 6.426070 39 H 6.169158 5.679549 4.313486 3.887154 6.724529 40 O 7.976625 7.417455 6.200006 5.646283 8.275622 41 C 8.715285 8.223857 7.122847 6.623831 9.036335 42 O 7.945271 7.570388 6.620592 6.256251 8.381956 43 H 9.321200 8.703157 7.639177 7.040882 9.381579 44 H 9.437301 9.050950 7.921695 7.483167 9.945438 45 H 6.054398 6.067555 5.473883 5.521229 6.964630 46 H 3.842498 4.135783 3.577501 3.981547 5.305550 47 H 4.334281 4.061976 2.781716 2.804046 5.272110 48 H 3.947635 4.701567 4.260750 4.999300 5.996994 26 27 28 29 30 26 C 0.000000 27 C 1.409169 0.000000 28 C 2.437282 1.390121 0.000000 29 H 3.423485 2.156170 1.086957 0.000000 30 H 2.159699 1.086503 2.146321 2.479582 0.000000 31 H 1.086513 2.161478 3.412642 4.309048 2.474966 32 H 2.163663 3.430115 3.935720 5.022631 4.314721 33 C 6.662591 6.792540 5.872219 6.340998 7.813644 34 C 6.591381 6.598785 5.675808 6.054095 7.543543 35 C 7.507820 7.595446 6.783713 7.169717 8.501874 36 C 8.349647 8.601469 7.852529 8.326969 9.560273 37 C 8.405612 8.751487 7.996796 8.539571 9.775436 38 C 7.644051 7.948150 7.130151 7.674095 8.998288 39 H 7.999803 8.364993 7.567503 8.141519 9.435717 40 O 9.521240 9.973789 9.287828 9.873369 11.007380 41 C 10.202947 10.614482 9.945047 10.484498 11.601264 42 O 9.436169 9.751216 9.077694 9.563334 10.685188 43 H 10.562225 11.086643 10.530485 11.138049 12.067702 44 H 11.097818 11.428402 10.671984 11.138566 12.409855 45 H 7.739257 7.742004 6.965991 7.274041 8.562732 46 H 6.053619 5.871016 4.868414 5.135103 6.752982 47 H 6.424925 6.610097 5.714506 6.236980 7.657670 48 H 6.559915 6.056191 4.807164 4.751566 6.839518 31 32 33 34 35 31 H 0.000000 32 H 2.484915 0.000000 33 C 7.613296 5.827547 0.000000 34 C 7.530738 6.026551 1.399128 0.000000 35 C 8.362491 6.835547 2.450638 1.404527 0.000000 36 C 9.158197 7.358660 2.767337 2.373606 1.381865 37 C 9.225470 7.195019 2.382447 2.747078 2.421901 38 C 8.521655 6.478044 1.409986 2.435792 2.851161 39 H 8.860856 6.703160 2.178323 3.423406 3.934121 40 O 10.277955 8.125808 3.706093 4.107837 3.572997 41 C 10.931943 8.911109 4.559318 4.546479 3.590467 42 O 10.174612 8.363861 4.125495 3.697735 2.483796 43 H 11.209534 9.144441 5.374491 5.361302 4.367490 44 H 11.869562 9.876000 5.111115 5.099315 4.146524 45 H 8.556761 7.267821 3.437988 2.179908 1.084548 46 H 7.029083 5.844110 2.150246 1.085606 2.149562 47 H 7.374745 5.498874 2.132467 3.409993 4.577168 48 H 7.611325 6.719834 4.420045 4.977783 6.347471 36 37 38 39 40 36 C 0.000000 37 C 1.391804 0.000000 38 C 2.426006 1.380244 0.000000 39 H 3.411176 2.154542 1.083595 0.000000 40 O 2.262208 1.376707 2.480769 2.804250 0.000000 41 C 2.234144 2.235028 3.588170 4.130362 1.431157 42 O 1.374740 2.262645 3.574091 4.416174 2.317827 43 H 3.052029 3.053373 4.365904 4.826766 2.070480 44 H 2.880539 2.882051 4.144051 4.611132 2.076055 45 H 2.156040 3.409320 3.935687 5.018611 4.417440 46 H 3.358576 3.832564 3.414643 4.316655 5.192071 47 H 4.743741 3.929599 2.558415 2.322797 4.961181 48 H 7.064557 6.688880 5.458937 5.483286 7.900325 41 42 43 44 45 41 C 0.000000 42 O 1.432868 0.000000 43 H 1.093636 2.070812 0.000000 44 H 1.099462 2.076365 1.806477 0.000000 45 H 4.137554 2.808779 4.825461 4.628612 0.000000 46 H 5.573480 4.610776 6.371871 6.101796 2.498473 47 H 6.143957 6.029059 6.873361 6.666586 5.543466 48 H 8.855433 8.424991 9.738526 9.206372 6.973854 46 47 48 46 H 0.000000 47 H 3.769033 0.000000 48 H 4.582777 3.401660 0.000000 Stoichiometry C22H19N3O4 Framework group C1[X(C22H19N3O4)] Deg. of freedom 138 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 1.278319 2.071350 -0.131759 2 7 0 0.008770 1.475156 -0.623486 3 6 0 -0.900737 2.285726 -1.247759 4 6 0 -0.751665 3.785427 -1.022407 5 7 0 -0.006631 4.152307 0.169320 6 6 0 1.042728 3.401406 0.608787 7 8 0 1.789511 3.747192 1.517359 8 6 0 -0.241045 5.473507 0.734653 9 1 0 0.014159 6.261747 0.013599 10 1 0 -1.295262 5.581607 1.014178 11 1 0 0.389140 5.579706 1.616934 12 1 0 -1.766699 4.185232 -0.947729 13 1 0 -0.304292 4.224978 -1.929646 14 8 0 -1.797624 1.870417 -1.972510 15 6 0 -0.125191 0.026371 -0.963339 16 6 0 1.163061 -0.676342 -0.676957 17 6 0 2.172592 -0.220648 0.123501 18 6 0 2.083362 1.123083 0.770964 19 1 0 1.614894 1.076801 1.762882 20 1 0 3.065639 1.576741 0.926215 21 6 0 3.177761 -1.250854 0.166360 22 6 0 2.698138 -2.320488 -0.641848 23 7 0 1.474272 -1.934180 -1.161662 24 1 0 0.834487 -2.536693 -1.656880 25 6 0 3.426000 -3.499353 -0.824102 26 6 0 4.656518 -3.600943 -0.182267 27 6 0 5.153035 -2.552209 0.617350 28 6 0 4.426849 -1.380349 0.795771 29 1 0 4.817412 -0.577759 1.416083 30 1 0 6.119128 -2.664616 1.101621 31 1 0 5.245223 -4.506263 -0.301976 32 1 0 3.047043 -4.307959 -1.443677 33 6 0 -1.305678 -0.627738 -0.231200 34 6 0 -1.220302 -0.921985 1.133971 35 6 0 -2.276095 -1.535599 1.827855 36 6 0 -3.406082 -1.846599 1.095764 37 6 0 -3.497433 -1.561135 -0.263385 38 6 0 -2.471435 -0.950372 -0.955753 39 1 0 -2.570121 -0.693248 -2.003764 40 8 0 -4.711467 -1.995549 -0.745803 41 6 0 -5.458245 -2.398858 0.406532 42 8 0 -4.556199 -2.470510 1.517518 43 1 0 -5.895454 -3.385672 0.230220 44 1 0 -6.240100 -1.655082 0.617050 45 1 0 -2.207117 -1.764196 2.885791 46 1 0 -0.310192 -0.679929 1.674014 47 1 0 -0.346643 -0.022111 -2.036991 48 1 0 1.913375 2.300951 -1.004036 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1768773 0.1415508 0.0894102 Standard basis: 6-31G(d) (6D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 888 primitive gaussians, 473 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2717.8526969399 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 473 RedAO= T EigKep= 3.45D-04 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-13362/179473/Gau-10091.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999769 -0.001704 0.001632 -0.021356 Ang= -2.46 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1314.94016215 A.U. after 12 cycles NFock= 12 Conv=0.85D-08 -V/T= 2.0093 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 0.000024786 0.000296595 0.000416793 2 7 0.000876071 0.000748786 -0.000157985 3 6 -0.000452477 -0.001394997 -0.000417079 4 6 0.000281608 -0.000528371 0.000053306 5 7 -0.000547368 0.000255072 -0.000018939 6 6 0.000105692 -0.000082873 -0.000297298 7 8 -0.000171549 -0.000001170 0.000129541 8 6 0.000128673 0.000024105 -0.000013896 9 1 -0.000009525 0.000093386 0.000041698 10 1 -0.000043383 0.000071588 0.000020526 11 1 0.000036283 -0.000031345 -0.000021623 12 1 -0.000009089 0.000093301 0.000012918 13 1 0.000061396 0.000266846 0.000042488 14 8 0.000221317 0.000801633 -0.000043642 15 6 -0.000422183 -0.000255017 0.000431885 16 6 0.000114334 -0.000111645 -0.000274464 17 6 0.000031237 -0.000394457 0.000118172 18 6 -0.000230434 0.000187187 0.000110535 19 1 0.000036711 -0.000015549 -0.000018104 20 1 0.000045862 -0.000058737 0.000032367 21 6 0.000411497 0.000152436 -0.000294633 22 6 -0.000360068 0.000384426 0.000064444 23 7 0.000269306 -0.000332845 0.000360435 24 1 -0.000181597 0.000202291 -0.000176618 25 6 0.000149554 -0.000209350 -0.000182763 26 6 -0.000102648 0.000173006 0.000182643 27 6 0.000301997 0.000175788 0.000041642 28 6 -0.000419401 -0.000185594 0.000034710 29 1 0.000011442 -0.000050028 -0.000032464 30 1 -0.000010546 -0.000029202 -0.000004786 31 1 -0.000002090 -0.000020688 -0.000024640 32 1 -0.000027997 0.000019690 0.000029776 33 6 0.000252434 -0.000342520 -0.000073444 34 6 -0.000169886 0.000159102 -0.000077915 35 6 -0.000148135 0.000158677 0.000181027 36 6 0.000078094 -0.000158263 -0.000032266 37 6 0.000138901 -0.000077494 -0.000431668 38 6 -0.000099087 0.000105212 0.000372552 39 1 -0.000122394 -0.000070490 -0.000038817 40 8 0.000023041 -0.000012606 0.000189392 41 6 -0.000149190 0.000073054 -0.000086152 42 8 0.000107900 0.000013853 0.000006526 43 1 -0.000021939 -0.000003704 0.000019897 44 1 0.000046204 -0.000021186 -0.000025235 45 1 -0.000003449 -0.000042617 -0.000003515 46 1 -0.000047913 -0.000014744 0.000012631 47 1 -0.000022863 0.000007668 -0.000006542 48 1 0.000020870 -0.000018209 -0.000151411 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394997 RMS 0.000247351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000892642 RMS 0.000129821 Search for a local minimum. Step number 27 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 DE= -1.37D-05 DEPred=-3.13D-05 R= 4.37D-01 Trust test= 4.37D-01 RLast= 2.61D-01 DXMaxT set to 2.71D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 -1 1 1 1 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00082 0.00132 0.00263 0.00605 0.00794 Eigenvalues --- 0.00941 0.01285 0.01341 0.01473 0.01737 Eigenvalues --- 0.01747 0.01928 0.02195 0.02556 0.02597 Eigenvalues --- 0.02694 0.02786 0.02806 0.02810 0.02817 Eigenvalues --- 0.02818 0.02820 0.02845 0.02859 0.02863 Eigenvalues --- 0.02865 0.02868 0.02876 0.02886 0.02909 Eigenvalues --- 0.03040 0.03116 0.03536 0.03797 0.04051 Eigenvalues --- 0.04914 0.05484 0.05869 0.06214 0.06498 Eigenvalues --- 0.06573 0.06764 0.07240 0.07550 0.07558 Eigenvalues --- 0.07785 0.08801 0.09817 0.09973 0.10733 Eigenvalues --- 0.11777 0.11818 0.12030 0.15529 0.15885 Eigenvalues --- 0.15958 0.15995 0.15998 0.16000 0.16001 Eigenvalues --- 0.16032 0.16039 0.16320 0.17309 0.18238 Eigenvalues --- 0.19138 0.20051 0.20572 0.21624 0.21999 Eigenvalues --- 0.22283 0.22416 0.22714 0.23364 0.23566 Eigenvalues --- 0.23804 0.24026 0.24512 0.24656 0.24891 Eigenvalues --- 0.24975 0.25398 0.26099 0.27326 0.27621 Eigenvalues --- 0.28407 0.29647 0.30462 0.31266 0.31472 Eigenvalues --- 0.31666 0.31771 0.31837 0.32070 0.32110 Eigenvalues --- 0.32137 0.32188 0.32236 0.32504 0.32724 Eigenvalues --- 0.32949 0.33251 0.33307 0.33324 0.33335 Eigenvalues --- 0.33371 0.33414 0.33648 0.34412 0.34761 Eigenvalues --- 0.35930 0.37282 0.37772 0.39536 0.40815 Eigenvalues --- 0.43483 0.44300 0.46106 0.48436 0.49526 Eigenvalues --- 0.49879 0.50539 0.50967 0.51353 0.52632 Eigenvalues --- 0.52892 0.53415 0.55340 0.55887 0.56380 Eigenvalues --- 0.56769 0.56930 0.57177 0.57819 0.61401 Eigenvalues --- 0.73955 1.00459 1.01319 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-9.02760122D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.26765 -0.46407 -0.05935 -0.04528 0.30106 Iteration 1 RMS(Cart)= 0.03781785 RMS(Int)= 0.00100382 Iteration 2 RMS(Cart)= 0.00120346 RMS(Int)= 0.00053979 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00053979 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053979 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80864 -0.00007 -0.00154 0.00041 -0.00075 2.80789 R2 2.91101 -0.00005 -0.00106 -0.00050 -0.00225 2.90876 R3 2.90441 0.00019 0.00085 0.00032 0.00115 2.90556 R4 2.08460 0.00010 -0.00011 0.00024 0.00013 2.08473 R5 2.58689 -0.00049 0.00049 -0.00039 0.00023 2.58712 R6 2.82349 0.00068 0.00142 0.00087 0.00277 2.82627 R7 2.87965 -0.00010 -0.00133 0.00038 -0.00039 2.87926 R8 2.31609 0.00039 -0.00064 0.00041 -0.00023 2.31586 R9 2.74491 -0.00056 -0.00182 -0.00014 -0.00149 2.74343 R10 2.06639 0.00005 0.00229 -0.00019 0.00210 2.06849 R11 2.08422 0.00012 -0.00101 0.00012 -0.00090 2.08332 R12 2.57595 -0.00002 -0.00053 0.00016 -0.00057 2.57538 R13 2.75156 0.00013 -0.00009 0.00049 0.00040 2.75196 R14 2.31656 -0.00015 0.00048 -0.00025 0.00023 2.31679 R15 2.07558 0.00004 -0.00003 -0.00009 -0.00012 2.07546 R16 2.07112 0.00002 0.00050 -0.00018 0.00032 2.07144 R17 2.05870 0.00005 -0.00007 0.00008 0.00001 2.05871 R18 2.82539 -0.00006 0.00053 0.00005 0.00034 2.82572 R19 2.90147 0.00003 0.00025 -0.00038 -0.00014 2.90134 R20 2.07364 0.00002 0.00043 0.00001 0.00044 2.07408 R21 2.58246 -0.00009 0.00052 -0.00044 -0.00032 2.58215 R22 2.61435 -0.00008 -0.00003 0.00017 0.00016 2.61451 R23 2.82372 -0.00010 -0.00081 0.00016 -0.00100 2.82272 R24 2.72116 -0.00002 0.00041 0.00002 0.00049 2.72165 R25 2.07484 0.00002 0.00045 -0.00012 0.00033 2.07516 R26 2.06558 0.00000 -0.00033 0.00010 -0.00023 2.06535 R27 2.69069 0.00030 0.00021 0.00002 0.00015 2.69084 R28 2.65448 0.00008 0.00008 0.00004 0.00012 2.65460 R29 2.61663 -0.00021 -0.00035 -0.00004 -0.00050 2.61613 R30 2.64070 -0.00006 0.00028 -0.00012 0.00016 2.64086 R31 1.90627 0.00006 0.00026 -0.00004 0.00022 1.90650 R32 2.62967 -0.00024 0.00000 -0.00029 -0.00030 2.62938 R33 2.05392 0.00004 0.00003 0.00008 0.00011 2.05403 R34 2.66294 0.00003 0.00002 -0.00003 -0.00001 2.66294 R35 2.05321 0.00001 0.00008 -0.00001 0.00007 2.05328 R36 2.62695 -0.00027 -0.00006 -0.00022 -0.00026 2.62668 R37 2.05319 0.00003 0.00005 0.00001 0.00007 2.05326 R38 2.05405 0.00004 0.00006 0.00006 0.00012 2.05417 R39 2.64397 -0.00020 -0.00036 -0.00022 -0.00058 2.64339 R40 2.66449 0.00012 0.00031 0.00030 0.00060 2.66509 R41 2.65417 0.00005 0.00046 0.00010 0.00056 2.65473 R42 2.05150 -0.00001 0.00005 -0.00007 -0.00002 2.05148 R43 2.61135 -0.00023 -0.00034 -0.00027 -0.00060 2.61075 R44 2.04950 0.00003 0.00004 0.00004 0.00008 2.04958 R45 2.63013 0.00001 0.00034 0.00008 0.00043 2.63055 R46 2.59788 0.00000 -0.00013 -0.00001 -0.00014 2.59774 R47 2.60828 -0.00020 -0.00051 -0.00015 -0.00066 2.60762 R48 2.60160 0.00012 -0.00012 0.00013 0.00001 2.60161 R49 2.04770 -0.00001 0.00013 -0.00004 0.00009 2.04779 R50 2.70450 -0.00012 -0.00005 -0.00024 -0.00029 2.70421 R51 2.70773 0.00001 -0.00007 0.00003 -0.00003 2.70769 R52 2.06667 0.00003 0.00010 0.00003 0.00013 2.06680 R53 2.07768 0.00002 0.00003 -0.00001 0.00002 2.07770 A1 1.95494 0.00011 0.00639 0.00083 0.00767 1.96260 A2 1.97604 0.00003 -0.00319 -0.00007 -0.00257 1.97347 A3 1.88980 0.00006 0.00053 0.00017 0.00063 1.89043 A4 1.90759 -0.00010 -0.00097 0.00045 -0.00152 1.90607 A5 1.86342 -0.00008 -0.00230 -0.00112 -0.00332 1.86010 A6 1.86639 -0.00003 -0.00078 -0.00040 -0.00136 1.86503 A7 2.07245 -0.00018 0.00019 0.00083 0.00282 2.07527 A8 2.14218 -0.00024 -0.00706 -0.00041 -0.00628 2.13591 A9 1.99419 0.00041 -0.00144 0.00172 -0.00161 1.99258 A10 2.03790 0.00014 0.00296 0.00047 0.00724 2.04515 A11 2.15942 0.00075 0.00050 0.00098 -0.00027 2.15914 A12 2.08578 -0.00089 -0.00370 -0.00144 -0.00689 2.07889 A13 2.00433 0.00008 0.00607 0.00041 0.01049 2.01482 A14 1.85368 -0.00005 -0.00152 -0.00012 -0.00293 1.85075 A15 1.88626 -0.00001 -0.00220 -0.00013 -0.00341 1.88284 A16 1.90470 0.00005 0.00137 -0.00007 0.00009 1.90479 A17 1.94568 0.00001 -0.00145 -0.00043 -0.00284 1.94284 A18 1.86188 -0.00010 -0.00306 0.00036 -0.00228 1.85959 A19 2.11790 -0.00001 0.00654 0.00037 0.01027 2.12817 A20 2.05460 -0.00031 -0.00479 0.00031 -0.00529 2.04931 A21 2.09278 0.00032 0.00031 -0.00063 -0.00116 2.09162 A22 2.02459 -0.00012 0.00436 0.00071 0.00692 2.03150 A23 2.10213 -0.00009 -0.00354 -0.00049 -0.00494 2.09719 A24 2.15618 0.00022 -0.00089 -0.00020 -0.00203 2.15416 A25 1.93788 -0.00003 -0.00159 -0.00030 -0.00190 1.93598 A26 1.92131 -0.00009 0.00031 -0.00027 0.00005 1.92135 A27 1.88574 0.00008 0.00105 0.00065 0.00171 1.88745 A28 1.89668 -0.00003 -0.00064 -0.00005 -0.00069 1.89598 A29 1.90424 0.00003 0.00082 0.00011 0.00092 1.90517 A30 1.91798 0.00004 0.00007 -0.00014 -0.00006 1.91791 A31 1.91231 -0.00002 -0.00085 -0.00003 0.00038 1.91270 A32 1.95364 0.00029 -0.00064 0.00093 0.00007 1.95371 A33 1.85822 -0.00008 0.00378 -0.00170 0.00164 1.85987 A34 1.95077 -0.00025 -0.00323 0.00050 -0.00350 1.94727 A35 1.91828 0.00002 -0.00005 0.00011 0.00008 1.91836 A36 1.86771 0.00006 0.00130 0.00007 0.00161 1.86932 A37 2.20431 0.00019 0.00113 -0.00002 0.00147 2.20578 A38 2.15801 -0.00032 -0.00097 -0.00031 -0.00156 2.15645 A39 1.92007 0.00014 -0.00009 0.00033 0.00016 1.92023 A40 2.10546 -0.00014 0.00035 -0.00081 -0.00024 2.10522 A41 1.86976 -0.00005 -0.00003 -0.00012 -0.00008 1.86968 A42 2.30791 0.00019 -0.00036 0.00096 0.00037 2.30828 A43 1.90881 0.00013 -0.00268 0.00008 -0.00202 1.90679 A44 1.91043 -0.00002 -0.00005 0.00027 0.00008 1.91051 A45 1.87346 -0.00005 0.00003 0.00012 -0.00006 1.87340 A46 1.95954 0.00005 0.00059 0.00039 0.00102 1.96056 A47 1.96179 -0.00011 0.00084 -0.00062 -0.00016 1.96164 A48 1.84690 -0.00002 0.00137 -0.00024 0.00120 1.84810 A49 1.86024 -0.00008 -0.00029 0.00004 -0.00023 1.86001 A50 2.34621 0.00025 -0.00005 0.00044 0.00039 2.34660 A51 2.07673 -0.00017 0.00034 -0.00048 -0.00016 2.07657 A52 1.87679 0.00001 0.00029 0.00007 0.00022 1.87700 A53 2.13214 -0.00001 -0.00040 0.00022 -0.00013 2.13200 A54 2.27415 0.00000 0.00011 -0.00028 -0.00007 2.27408 A55 1.89754 -0.00002 0.00007 -0.00026 -0.00004 1.89750 A56 2.18020 0.00007 -0.00110 0.00096 0.00011 2.18030 A57 2.18737 -0.00001 -0.00162 0.00097 -0.00041 2.18696 A58 2.05107 0.00006 0.00004 0.00018 0.00020 2.05126 A59 2.11807 -0.00004 0.00024 -0.00016 0.00009 2.11816 A60 2.11405 -0.00002 -0.00028 -0.00002 -0.00028 2.11377 A61 2.11643 -0.00002 0.00021 -0.00030 -0.00010 2.11633 A62 2.08190 0.00004 -0.00017 0.00021 0.00005 2.08194 A63 2.08486 -0.00002 -0.00004 0.00009 0.00005 2.08491 A64 2.11313 0.00008 -0.00008 0.00015 0.00006 2.11320 A65 2.08199 -0.00005 0.00005 -0.00007 -0.00002 2.08197 A66 2.08806 -0.00003 0.00003 -0.00007 -0.00004 2.08802 A67 2.07685 0.00006 -0.00011 0.00024 0.00013 2.07698 A68 2.10268 0.00001 -0.00004 0.00016 0.00012 2.10280 A69 2.10365 -0.00008 0.00015 -0.00040 -0.00025 2.10340 A70 2.10360 -0.00001 -0.00109 0.00096 -0.00009 2.10351 A71 2.08073 0.00005 0.00093 -0.00088 0.00008 2.08081 A72 2.09871 -0.00004 -0.00002 -0.00008 -0.00009 2.09862 A73 2.12710 0.00004 -0.00003 0.00012 0.00008 2.12719 A74 2.08248 -0.00002 -0.00034 0.00025 -0.00009 2.08240 A75 2.07355 -0.00002 0.00037 -0.00037 0.00001 2.07356 A76 2.03900 0.00001 0.00001 0.00008 0.00009 2.03909 A77 2.12491 -0.00002 -0.00015 -0.00013 -0.00028 2.12463 A78 2.11924 0.00001 0.00013 0.00006 0.00019 2.11943 A79 2.12335 -0.00006 -0.00010 -0.00023 -0.00033 2.12302 A80 2.24429 0.00004 0.00016 0.00016 0.00032 2.24462 A81 1.91534 0.00002 -0.00006 0.00006 0.00000 1.91534 A82 2.13155 0.00011 0.00013 0.00033 0.00045 2.13200 A83 1.91278 -0.00006 -0.00011 -0.00014 -0.00025 1.91252 A84 2.23873 -0.00005 -0.00001 -0.00020 -0.00021 2.23852 A85 2.04662 -0.00006 0.00000 -0.00019 -0.00020 2.04642 A86 2.11531 -0.00002 0.00012 -0.00019 -0.00007 2.11524 A87 2.12053 0.00008 -0.00011 0.00039 0.00029 2.12081 A88 1.84099 0.00002 0.00020 0.00012 0.00032 1.84131 A89 1.88588 0.00003 -0.00005 0.00006 0.00002 1.88590 A90 1.91036 0.00000 0.00002 0.00010 0.00012 1.91048 A91 1.91197 -0.00001 -0.00005 -0.00008 -0.00013 1.91185 A92 1.90874 0.00000 0.00001 0.00015 0.00016 1.90891 A93 1.91033 -0.00005 0.00005 -0.00038 -0.00033 1.91000 A94 1.93584 0.00002 0.00002 0.00014 0.00016 1.93600 A95 1.84015 -0.00001 0.00020 0.00005 0.00026 1.84041 D1 0.78705 0.00000 -0.01691 -0.00404 -0.02042 0.76663 D2 -2.78279 0.00006 -0.03663 0.00223 -0.03436 -2.81714 D3 2.95376 -0.00003 -0.01572 -0.00283 -0.01839 2.93537 D4 -0.61608 0.00004 -0.03543 0.00345 -0.03233 -0.64840 D5 -1.26307 -0.00001 -0.01826 -0.00326 -0.02123 -1.28430 D6 1.45027 0.00006 -0.03797 0.00302 -0.03516 1.41511 D7 -0.55652 -0.00001 0.02835 0.00291 0.03087 -0.52566 D8 2.60960 -0.00005 0.03086 0.00232 0.03303 2.64263 D9 -2.76096 -0.00005 0.02859 0.00204 0.02976 -2.73120 D10 0.40516 -0.00009 0.03110 0.00145 0.03193 0.43709 D11 1.50933 0.00008 0.03116 0.00288 0.03386 1.54318 D12 -1.60774 0.00004 0.03367 0.00229 0.03602 -1.57172 D13 0.83204 0.00014 0.01174 0.00109 0.01314 0.84518 D14 -1.32147 0.00000 0.01279 0.00038 0.01314 -1.30833 D15 2.96493 0.00005 0.01119 0.00047 0.01172 2.97666 D16 3.02436 0.00022 0.01701 0.00249 0.02013 3.04449 D17 0.87085 0.00008 0.01805 0.00178 0.02013 0.89098 D18 -1.12594 0.00014 0.01646 0.00187 0.01872 -1.10722 D19 -1.24783 0.00007 0.01344 0.00119 0.01477 -1.23306 D20 2.88184 -0.00008 0.01449 0.00048 0.01477 2.89661 D21 0.88506 -0.00002 0.01289 0.00057 0.01335 0.89841 D22 -0.31720 -0.00005 -0.03640 0.00177 -0.03490 -0.35210 D23 2.81062 -0.00010 -0.02243 0.00256 -0.02006 2.79056 D24 -3.06560 0.00003 -0.01661 -0.00350 -0.02083 -3.08643 D25 0.06222 -0.00002 -0.00265 -0.00271 -0.00599 0.05623 D26 0.03955 -0.00003 0.03487 -0.00570 0.02968 0.06923 D27 2.21381 -0.00017 0.02967 -0.00442 0.02549 2.23929 D28 -2.03412 0.00000 0.03318 -0.00486 0.02844 -2.00567 D29 2.77030 -0.00010 0.01675 0.00014 0.01741 2.78772 D30 -1.33862 -0.00023 0.01155 0.00143 0.01322 -1.32540 D31 0.69664 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3.08972 D68 3.13803 -0.00008 -0.00793 -0.00109 -0.00891 3.12912 D69 -0.01277 0.00000 -0.00052 0.00149 0.00104 -0.01172 D70 -3.07665 -0.00005 -0.00066 -0.00222 -0.00283 -3.07947 D71 -0.12965 0.00011 -0.01148 0.00672 -0.00469 -0.13434 D72 0.02453 -0.00003 0.00111 -0.00223 -0.00119 0.02333 D73 2.97153 0.00012 -0.00971 0.00671 -0.00306 2.96847 D74 -0.54486 -0.00003 0.00856 -0.00201 0.00639 -0.53848 D75 1.57931 0.00007 0.00702 -0.00135 0.00575 1.58506 D76 -2.62388 0.00001 0.00979 -0.00183 0.00790 -2.61597 D77 2.60861 -0.00014 -0.00101 -0.00533 -0.00646 2.60215 D78 -1.55040 -0.00004 -0.00255 -0.00467 -0.00709 -1.55749 D79 0.52959 -0.00010 0.00021 -0.00515 -0.00494 0.52465 D80 -0.00330 0.00003 -0.00024 -0.00022 -0.00050 -0.00380 D81 3.13473 0.00000 -0.00001 -0.00008 -0.00010 3.13463 D82 3.12760 0.00012 0.00838 0.00277 0.01106 3.13866 D83 -0.01756 0.00010 0.00861 0.00291 0.01146 -0.00610 D84 0.01792 -0.00004 0.00090 -0.00111 -0.00020 0.01772 D85 -3.13813 -0.00002 0.00081 -0.00025 0.00059 -3.13754 D86 -3.12076 -0.00003 0.00072 -0.00123 -0.00053 -3.12129 D87 0.00637 -0.00001 0.00063 -0.00036 0.00026 0.00663 D88 3.13849 0.00002 -0.00050 -0.00020 -0.00072 3.13777 D89 0.00118 0.00003 -0.00132 0.00041 -0.00093 0.00025 D90 -0.00700 -0.00001 -0.00025 -0.00004 -0.00029 -0.00729 D91 3.13887 0.00000 -0.00107 0.00057 -0.00049 3.13838 D92 -0.02597 0.00005 -0.00124 0.00204 0.00084 -0.02513 D93 -2.97197 -0.00012 0.00956 -0.00695 0.00264 -2.96933 D94 3.13167 0.00003 -0.00113 0.00107 -0.00004 3.13164 D95 0.18567 -0.00014 0.00967 -0.00792 0.00176 0.18744 D96 -0.00061 0.00001 -0.00050 0.00037 -0.00013 -0.00075 D97 3.14104 0.00000 0.00007 -0.00012 -0.00005 3.14099 D98 3.12290 0.00004 -0.00061 0.00145 0.00086 3.12376 D99 -0.01862 0.00002 -0.00004 0.00097 0.00094 -0.01769 D100 -0.00443 0.00000 0.00001 0.00002 0.00004 -0.00439 D101 3.13864 -0.00001 0.00020 -0.00016 0.00005 3.13868 D102 3.13710 0.00001 -0.00055 0.00051 -0.00004 3.13706 D103 -0.00302 0.00001 -0.00037 0.00033 -0.00003 -0.00306 D104 0.00374 -0.00001 0.00035 -0.00043 -0.00008 0.00366 D105 -3.13869 -0.00001 0.00034 -0.00036 -0.00002 -3.13870 D106 -3.13933 -0.00001 0.00016 -0.00025 -0.00008 -3.13941 D107 0.00143 0.00000 0.00016 -0.00018 -0.00002 0.00141 D108 0.00218 0.00002 -0.00022 0.00043 0.00020 0.00238 D109 3.13949 0.00001 0.00060 -0.00018 0.00041 3.13989 D110 -3.13858 0.00001 -0.00021 0.00036 0.00014 -3.13844 D111 -0.00128 0.00000 0.00060 -0.00025 0.00035 -0.00093 D112 -3.12704 0.00001 0.00311 -0.00052 0.00260 -3.12444 D113 0.00361 0.00000 0.00339 -0.00054 0.00287 0.00648 D114 -0.00426 -0.00006 -0.00179 -0.00099 -0.00278 -0.00704 D115 3.12639 -0.00007 -0.00150 -0.00101 -0.00251 3.12388 D116 3.11967 0.00002 -0.00376 0.00206 -0.00168 3.11799 D117 -0.06255 0.00003 -0.00353 0.00236 -0.00115 -0.06370 D118 -0.00335 0.00009 0.00113 0.00251 0.00363 0.00027 D119 3.09761 0.00011 0.00136 0.00280 0.00416 3.10177 D120 0.00807 -0.00001 0.00123 -0.00115 0.00009 0.00816 D121 3.13988 0.00000 0.00047 0.00011 0.00058 3.14045 D122 -3.12264 0.00000 0.00095 -0.00114 -0.00018 -3.12282 D123 0.00917 0.00001 0.00019 0.00012 0.00031 0.00948 D124 -0.00444 0.00005 -0.00010 0.00175 0.00165 -0.00278 D125 3.11330 0.00003 0.00002 0.00117 0.00119 3.11450 D126 -3.13628 0.00004 0.00067 0.00050 0.00117 -3.13511 D127 -0.01854 0.00001 0.00078 -0.00008 0.00071 -0.01783 D128 -0.00317 -0.00002 -0.00051 -0.00020 -0.00072 -0.00389 D129 3.12249 -0.00005 -0.00019 -0.00139 -0.00157 3.12091 D130 -3.12495 0.00000 -0.00061 0.00028 -0.00034 -3.12529 D131 0.00070 -0.00003 -0.00029 -0.00091 -0.00119 -0.00049 D132 3.02482 0.00006 0.00054 0.00160 0.00214 3.02696 D133 -0.13834 0.00004 0.00064 0.00107 0.00171 -0.13662 D134 0.00704 -0.00006 -0.00001 -0.00195 -0.00195 0.00509 D135 -3.09380 -0.00007 -0.00025 -0.00223 -0.00248 -3.09627 D136 -3.11543 -0.00002 -0.00040 -0.00053 -0.00093 -3.11635 D137 0.06692 -0.00003 -0.00064 -0.00081 -0.00145 0.06547 D138 0.13745 0.00001 -0.00020 0.00035 0.00015 0.13760 D139 -3.02133 -0.00002 0.00015 -0.00092 -0.00077 -3.02210 D140 -0.22200 0.00001 0.00060 0.00031 0.00091 -0.22109 D141 -2.29913 -0.00001 0.00061 0.00003 0.00063 -2.29850 D142 1.85797 -0.00004 0.00060 -0.00016 0.00044 1.85841 D143 0.22236 -0.00003 -0.00077 -0.00085 -0.00162 0.22074 D144 2.30052 0.00000 -0.00077 -0.00060 -0.00137 2.29915 D145 -1.85864 0.00000 -0.00071 -0.00057 -0.00128 -1.85993 Item Value Threshold Converged? Maximum Force 0.000893 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.239831 0.001800 NO RMS Displacement 0.037820 0.001200 NO Predicted change in Energy=-7.706939D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.385758 -0.516502 0.112474 2 7 0 0.000981 0.155960 1.380368 3 6 0 0.502453 1.401551 1.647401 4 6 0 1.758416 1.822253 0.894379 5 7 0 2.502490 0.742979 0.270578 6 6 0 1.888868 -0.382939 -0.191035 7 8 0 2.465234 -1.247940 -0.841136 8 6 0 3.899120 0.993348 -0.057262 9 1 0 3.992521 1.829852 -0.762792 10 1 0 4.461246 1.237343 0.851607 11 1 0 4.306940 0.092621 -0.514664 12 1 0 2.398324 2.321651 1.628727 13 1 0 1.469838 2.588846 0.156516 14 8 0 -0.000714 2.179755 2.449320 15 6 0 -1.272115 -0.158610 2.099448 16 6 0 -1.980693 -1.274062 1.399710 17 6 0 -1.432252 -2.145413 0.501353 18 6 0 -0.007850 -2.002349 0.074957 19 1 0 0.677784 -2.578665 0.710295 20 1 0 0.159180 -2.357876 -0.944949 21 6 0 -2.460526 -3.087919 0.142728 22 6 0 -3.622424 -2.721274 0.879709 23 7 0 -3.306982 -1.597615 1.624315 24 1 0 -3.885068 -1.195904 2.347000 25 6 0 -4.821978 -3.431072 0.778666 26 6 0 -4.850832 -4.526391 -0.078919 27 6 0 -3.714519 -4.903130 -0.822297 28 6 0 -2.523114 -4.194455 -0.720401 29 1 0 -1.651633 -4.494057 -1.296914 30 1 0 -3.773517 -5.762483 -1.484561 31 1 0 -5.768120 -5.100406 -0.177284 32 1 0 -5.701119 -3.140088 1.347782 33 6 0 -1.029172 -0.484965 3.579882 34 6 0 -0.460993 -1.707236 3.953957 35 6 0 -0.244831 -2.043682 5.300659 36 6 0 -0.629741 -1.112263 6.245633 37 6 0 -1.201567 0.103642 5.881851 38 6 0 -1.412512 0.450644 4.563063 39 1 0 -1.820183 1.416782 4.289817 40 8 0 -1.511602 0.824461 7.013059 41 6 0 -0.940034 0.092298 8.101648 42 8 0 -0.558645 -1.200518 7.615616 43 1 0 -1.684952 -0.023280 8.894069 44 1 0 -0.050245 0.620570 8.473191 45 1 0 0.194951 -2.992534 5.588075 46 1 0 -0.186718 -2.423204 3.185397 47 1 0 -1.883702 0.752137 2.065813 48 1 0 -0.147955 -0.023095 -0.717426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.485871 0.000000 3 C 2.459380 1.369043 0.000000 4 C 2.822294 2.470080 1.523638 0.000000 5 N 2.468166 2.798888 2.515851 1.451760 0.000000 6 C 1.539252 2.514724 2.913143 2.461304 1.362832 7 O 2.401789 3.602576 4.130996 3.596900 2.280582 8 C 3.827815 4.238335 3.822283 2.485019 1.456275 9 H 4.390923 4.829849 4.262985 2.781636 2.114081 10 H 4.497987 4.619842 4.041323 2.765726 2.102073 11 H 4.017462 4.704938 4.567488 3.387035 2.072585 12 H 3.795334 3.240240 2.107430 1.094600 2.085096 13 H 3.289431 3.094235 2.137344 1.102445 2.118161 14 O 3.588874 2.288757 1.225502 2.374908 3.616252 15 C 2.612412 1.495595 2.405732 3.815774 4.290137 16 C 2.798386 2.443843 3.658726 4.880929 5.044039 17 C 2.471789 2.850113 4.199699 5.106585 4.886540 18 C 1.537555 2.522394 3.784115 4.291705 3.725172 19 H 2.166837 2.895727 4.092802 4.535387 3.815262 20 H 2.135448 3.428045 4.579454 4.838818 4.072335 21 C 3.835940 4.255998 5.585573 6.517226 6.270858 22 C 4.638447 4.653836 5.882316 7.042534 7.063049 23 N 4.134102 3.751953 4.848435 6.155206 6.407882 24 H 4.867715 4.226498 5.146509 6.562643 6.990829 25 C 6.004918 6.040677 7.242825 8.420950 8.445632 26 C 6.598312 6.898842 8.171802 9.216005 9.053163 27 C 6.076888 6.652147 7.976920 8.839161 8.469010 28 C 4.762620 5.450724 6.787917 7.559086 7.114562 29 H 4.685967 5.614413 6.933057 7.505064 6.865881 30 H 6.882616 7.581730 8.911594 9.684517 9.208139 31 H 7.678955 7.958529 9.215477 10.282043 10.136505 32 H 6.742348 6.586269 7.694190 8.970789 9.139901 33 C 3.745122 2.511944 3.104722 4.506199 4.993193 34 C 4.109966 3.210651 3.989108 5.171468 5.324759 35 C 5.444922 4.501947 5.076845 6.194655 6.372987 36 C 6.245142 5.067248 5.361423 6.553670 6.996719 37 C 6.015804 4.659637 4.745400 6.048967 6.753901 38 C 4.896620 3.494903 3.615577 5.039378 5.817055 39 H 5.104308 3.656666 3.518129 4.949725 5.940858 40 O 7.281225 5.870435 5.760186 7.009055 7.847332 41 C 8.121285 6.787133 6.741826 7.887909 8.579045 42 O 7.593215 6.405587 6.596688 7.725344 8.191295 43 H 9.035902 7.702610 7.702538 8.902686 9.616986 44 H 8.448942 7.108208 6.892519 7.883761 8.591525 45 H 6.012433 5.258844 5.910284 6.903433 6.895983 46 H 3.661434 3.153641 4.179610 5.201559 5.074715 47 H 3.251989 2.092198 2.508096 3.972711 4.739371 48 H 1.103193 2.110683 2.836380 3.104428 2.930509 6 7 8 9 10 6 C 0.000000 7 O 1.225991 0.000000 8 C 2.439913 2.773780 0.000000 9 H 3.106237 3.436793 1.098287 0.000000 10 H 3.213961 3.609165 1.096158 1.782430 0.000000 11 H 2.485551 2.301210 1.089423 1.782806 1.789105 12 H 3.299377 4.341276 2.619033 2.915938 2.456682 13 H 3.021240 4.087426 2.914228 2.790184 3.355330 14 O 4.136352 5.353232 4.785313 5.136733 4.832175 15 C 3.910045 4.878673 5.720147 6.313699 6.031353 16 C 4.277625 4.978789 6.468084 7.070359 6.935859 17 C 3.823030 4.218783 6.211876 6.843169 6.804339 18 C 2.508143 2.743083 4.925048 5.602728 5.574191 19 H 2.664645 2.715280 4.870875 5.708983 5.375543 20 H 2.731406 2.561370 5.099592 5.680206 5.887357 21 C 5.132791 5.349450 7.559221 8.163715 8.192760 22 C 6.081829 6.495506 8.440968 9.022080 9.000952 23 N 5.636292 6.286429 7.840197 8.410027 8.305385 24 H 6.359314 7.105860 8.436046 8.993465 8.821442 25 C 7.434170 7.777743 9.814877 10.380212 10.391230 26 C 7.912289 8.053201 10.345513 10.912122 10.990964 27 C 7.226933 7.179841 9.660291 10.234014 10.361008 28 C 5.854354 5.794837 8.282399 8.873982 8.986485 29 H 5.537094 5.262472 7.903114 8.493150 8.650571 30 H 7.916774 7.727685 10.322199 10.884661 11.057421 31 H 8.993561 9.114291 11.428200 11.985049 12.077483 32 H 8.220568 8.663770 10.546280 11.096012 11.076179 33 C 4.769191 5.686686 6.300975 7.030973 6.368242 34 C 4.945358 5.636192 6.511038 7.388673 6.521008 35 C 6.121229 6.760126 7.423153 8.350141 7.259913 36 C 6.950252 7.734311 8.041807 8.896030 7.780379 37 C 6.831362 7.776294 7.879191 8.608695 7.658725 38 C 5.847685 6.864944 7.060833 7.712413 6.992483 39 H 6.088850 7.196681 7.196306 7.712782 7.163088 40 O 8.057294 9.044249 8.904711 9.579668 8.591208 41 C 8.774801 9.662581 9.528752 10.292108 9.113070 42 O 8.222078 8.981244 9.140995 10.004698 8.768938 43 H 9.769374 10.653546 10.599138 11.354416 10.200299 44 H 8.935100 9.827291 9.407714 10.154294 8.878203 45 H 6.563342 7.037936 7.840788 8.832353 7.650311 46 H 4.457694 4.962566 6.235522 7.151414 6.360011 47 H 4.540270 5.600348 6.164954 6.610028 6.478278 48 H 2.134297 2.888651 4.224664 4.536409 5.029443 11 12 13 14 15 11 H 0.000000 12 H 3.633939 0.000000 13 H 3.838069 1.760933 0.000000 14 O 5.630029 2.539467 2.754420 0.000000 15 C 6.166244 4.454818 4.340716 2.684553 0.000000 16 C 6.713195 5.670749 5.326702 4.117141 1.495309 17 C 6.243350 5.991574 5.563655 4.954893 2.554788 18 C 4.832594 5.186604 4.823825 4.809122 3.016008 19 H 4.669804 5.274170 5.257109 5.111471 3.404191 20 H 4.836733 5.790988 5.234607 5.668926 4.019170 21 C 7.506437 7.421595 6.904608 6.254553 3.717785 22 C 8.528604 7.889330 7.392666 6.292896 3.684964 23 N 8.087270 6.921790 6.519118 5.087294 2.537157 24 H 8.772594 7.236721 6.913578 5.147208 2.822194 25 C 9.870474 9.270879 8.730030 7.584000 5.005496 26 C 10.265960 10.117411 9.520131 8.653787 6.052273 27 C 9.454944 9.776084 9.163260 8.640780 6.083781 28 C 8.066659 8.496975 7.919963 7.552495 5.079821 29 H 7.560035 8.450764 7.875504 7.829405 5.520454 30 H 10.025803 10.636607 9.996530 9.632685 7.106724 31 H 11.339673 11.182103 10.565229 9.652086 7.058251 32 H 10.680841 9.772948 9.255400 7.874562 5.391687 33 C 6.750778 4.840643 5.235723 3.071910 1.535321 34 C 6.777997 5.460249 6.050205 4.193386 2.548600 35 C 7.687678 6.286930 7.131803 5.101681 3.854420 36 C 8.457197 6.502058 7.428579 5.064093 4.302667 37 C 8.441515 5.997320 6.789117 4.187429 3.792140 38 C 7.656606 5.160762 5.683089 3.074232 2.541711 39 H 7.897979 5.069121 5.411298 2.698151 2.753171 40 O 9.542413 6.820567 7.682071 4.994729 5.016707 41 C 10.088190 7.616650 8.669796 6.098246 6.016613 42 O 9.562823 7.549317 8.608845 6.199044 5.658862 43 H 11.155289 8.657773 9.649909 7.016039 6.808496 44 H 10.002266 7.465645 8.680544 6.222582 6.536412 45 H 7.979353 6.983685 7.891703 6.053317 4.727994 46 H 6.341356 5.623106 6.085963 4.665152 2.736011 47 H 6.739278 4.581503 4.273774 2.393912 1.097556 48 H 4.461008 4.181603 3.194255 3.860377 3.035932 16 17 18 19 20 16 C 0.000000 17 C 1.366413 0.000000 18 C 2.485454 1.493721 0.000000 19 H 3.040523 2.164166 1.098130 0.000000 20 H 3.354271 2.160922 1.092934 1.748579 0.000000 21 C 2.258389 1.440234 2.683034 3.229622 2.928970 22 C 2.249467 2.296001 3.772217 4.305906 4.214494 23 N 1.383537 2.252940 3.667232 4.204313 4.381026 24 H 2.128405 3.213142 4.565670 5.040877 5.342569 25 C 3.620951 3.635940 5.070728 5.565847 5.379083 26 C 4.582760 4.206240 5.463418 5.914566 5.527449 27 C 4.594953 3.816515 4.791553 5.200413 4.636691 28 C 3.649354 2.623210 3.429937 3.860494 3.258550 29 H 4.212889 2.966146 3.285219 3.622679 2.822445 30 H 5.628425 4.744320 5.545354 5.896454 5.229593 31 H 5.610028 5.290773 6.545402 6.978298 6.575992 32 H 4.162489 4.464196 5.943723 6.435215 6.341260 33 C 2.506235 3.520923 3.953486 3.941041 5.039252 34 C 3.003549 3.613284 3.916512 3.546483 4.980685 35 C 4.338540 4.945064 5.231236 4.712628 6.266542 36 C 5.033311 5.891365 6.265480 5.873663 7.340191 37 C 4.753388 5.836200 6.291278 6.121415 7.383488 38 C 3.647498 4.820518 5.304087 5.328214 6.379356 39 H 3.952104 5.214613 5.721892 5.917467 6.750458 40 O 6.011117 7.157428 7.641295 7.489961 8.732048 41 C 6.918518 7.938144 8.347712 8.023932 9.436765 42 O 6.376921 7.229714 7.603148 7.149231 8.668219 43 H 7.603772 8.660543 9.192722 8.893069 10.278980 44 H 7.573004 8.550486 8.798400 8.427793 9.880099 45 H 5.022845 5.407416 5.605004 4.919061 6.563876 46 H 2.779847 2.971972 3.143875 2.626340 4.145319 47 H 2.135084 3.323724 3.881948 4.415074 4.786463 48 H 3.066939 2.763888 2.136574 3.041574 2.365862 21 22 23 24 25 21 C 0.000000 22 C 1.423930 0.000000 23 N 2.265523 1.384396 0.000000 24 H 3.235406 2.132763 1.008874 0.000000 25 C 2.469540 1.397481 2.524262 2.886771 0.000000 26 C 2.798552 2.384618 3.723199 4.232012 1.391405 27 C 2.408062 2.768718 4.132605 4.880271 2.440594 28 C 1.404752 2.437026 3.585487 4.500574 2.848637 29 H 2.168894 3.429936 4.434314 5.398532 3.935614 30 H 3.394895 3.855069 5.218132 5.962126 3.414228 31 H 3.884931 3.373650 4.644621 5.016277 2.143759 32 H 3.457791 2.171514 2.861396 2.841888 1.086946 33 C 4.542925 4.360844 3.201663 3.190858 5.559832 34 C 4.519943 4.524811 3.679524 3.816813 5.663239 35 C 5.709990 5.604646 4.805335 4.763838 6.582062 36 C 6.670865 6.351236 5.362813 5.079713 7.269075 37 C 6.686447 6.233949 5.045162 4.624411 7.186381 38 C 5.758395 5.339650 4.052236 3.706155 6.404204 39 H 6.156356 5.656891 4.289762 3.855440 6.696315 40 O 7.962953 7.392279 6.174820 5.611357 8.242318 41 C 8.704601 8.201695 7.100288 6.591561 9.006092 42 O 7.938734 7.554594 6.603539 6.230845 8.360339 43 H 9.304811 8.675421 7.613070 7.005689 9.344183 44 H 9.431806 9.032682 7.901505 7.452225 9.919221 45 H 6.059080 6.067507 5.469984 5.511715 6.963641 46 H 3.856149 4.148387 3.585334 3.985846 5.319190 47 H 4.333245 4.061351 2.782441 2.807026 5.271570 48 H 3.934590 4.680058 4.235837 4.973148 5.974872 26 27 28 29 30 26 C 0.000000 27 C 1.409166 0.000000 28 C 2.437202 1.389982 0.000000 29 H 3.423365 2.155945 1.087018 0.000000 30 H 2.159714 1.086538 2.146197 2.479215 0.000000 31 H 1.086547 2.161535 3.412592 4.308908 2.475027 32 H 2.163400 3.429888 3.935579 5.022547 4.314484 33 C 6.657705 6.790467 5.872359 6.343770 7.812311 34 C 6.594119 6.603920 5.682272 6.062643 7.549525 35 C 7.504595 7.596431 6.787456 7.177144 8.504136 36 C 8.335097 8.593146 7.849229 8.328914 9.553208 37 C 8.383622 8.736606 7.988107 8.536748 9.761680 38 C 7.625019 7.935000 7.122174 7.671152 8.986159 39 H 7.974459 8.346466 7.555287 8.134986 9.418111 40 O 9.490955 9.952433 9.274647 9.867213 10.986976 41 C 10.175869 10.596643 9.935338 10.482080 11.584581 42 O 9.417546 9.739982 9.072595 9.564268 10.675213 43 H 10.526886 11.060734 10.513765 11.128572 12.042281 44 H 11.075894 11.416841 10.668724 11.143555 12.400119 45 H 7.741283 7.747722 6.973475 7.284746 8.569921 46 H 6.069029 5.887021 4.883782 5.150294 6.769374 47 H 6.423908 6.608714 5.713195 6.235731 7.656163 48 H 6.542509 6.045339 4.800170 4.752511 6.831821 31 32 33 34 35 31 H 0.000000 32 H 2.484585 0.000000 33 C 7.607642 5.818852 0.000000 34 C 7.533017 6.025291 1.398823 0.000000 35 C 8.358118 6.826303 2.450686 1.404823 0.000000 36 C 9.141230 7.336204 2.767540 2.373657 1.381547 37 C 9.200470 7.164184 2.382277 2.746727 2.421596 38 C 8.500374 6.451630 1.410305 2.435743 2.851173 39 H 8.832607 6.669505 2.178612 3.423403 3.934253 40 O 10.243194 8.084866 3.705947 4.107478 3.572571 41 C 10.900244 8.873047 4.559337 4.546553 3.590440 42 O 10.152687 8.336229 4.125599 3.697844 2.483633 43 H 11.168658 9.098931 5.374364 5.360830 4.366757 44 H 11.842904 9.841056 5.111260 5.100086 4.147416 45 H 8.558078 7.263986 3.437909 2.180045 1.084591 46 H 7.044649 5.856566 2.149911 1.085597 2.149825 47 H 7.373767 5.498877 2.133787 3.411408 4.578944 48 H 7.593227 6.694652 4.410978 4.975554 6.348977 36 37 38 39 40 36 C 0.000000 37 C 1.392029 0.000000 38 C 2.426200 1.379896 0.000000 39 H 3.411515 2.154437 1.083643 0.000000 40 O 2.262194 1.376711 2.480331 2.803946 0.000000 41 C 2.234288 2.235179 3.587929 4.130252 1.431006 42 O 1.374663 2.262769 3.574005 4.416184 2.317702 43 H 3.051814 3.053396 4.365369 4.826097 2.070486 44 H 2.881066 2.882325 4.144122 4.611643 2.075842 45 H 2.155903 3.409233 3.935742 5.018795 4.417279 46 H 3.358553 3.832197 3.414606 4.316647 5.191690 47 H 4.745450 3.930395 2.559135 2.322064 4.961747 48 H 7.064177 6.684058 5.450422 5.471935 7.895460 41 42 43 44 45 41 C 0.000000 42 O 1.432850 0.000000 43 H 1.093706 2.070966 0.000000 44 H 1.099472 2.076119 1.806640 0.000000 45 H 4.137926 2.808941 4.824946 4.630177 0.000000 46 H 5.573577 4.610871 6.371286 6.102782 2.498533 47 H 6.144689 6.030668 6.875017 6.665836 5.545240 48 H 8.855325 8.425829 9.733612 9.213647 6.978145 46 47 48 46 H 0.000000 47 H 3.770413 0.000000 48 H 4.581927 3.370493 0.000000 Stoichiometry C22H19N3O4 Framework group C1[X(C22H19N3O4)] Deg. of freedom 138 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 1.346294 2.032384 -0.145876 2 7 0 0.046364 1.480778 -0.608183 3 6 0 -0.849976 2.319105 -1.214864 4 6 0 -0.683664 3.813144 -0.966548 5 7 0 0.149188 4.167797 0.168435 6 6 0 1.188909 3.384717 0.572261 7 8 0 1.991355 3.720405 1.436233 8 6 0 -0.012483 5.502659 0.727669 9 1 0 0.211090 6.272253 -0.023312 10 1 0 -1.042189 5.642465 1.076558 11 1 0 0.679161 5.606581 1.562938 12 1 0 -1.692417 4.207616 -0.808566 13 1 0 -0.309513 4.271284 -1.896872 14 8 0 -1.763721 1.932326 -1.934119 15 6 0 -0.132764 0.037361 -0.956412 16 6 0 1.131641 -0.707977 -0.670580 17 6 0 2.158750 -0.286202 0.125811 18 6 0 2.122680 1.064644 0.762298 19 1 0 1.658620 1.044791 1.757357 20 1 0 3.121690 1.483845 0.906365 21 6 0 3.128981 -1.349855 0.165450 22 6 0 2.609981 -2.403169 -0.639996 23 7 0 1.397808 -1.976380 -1.154816 24 1 0 0.735245 -2.558254 -1.644978 25 6 0 3.296576 -3.606404 -0.823754 26 6 0 4.525250 -3.749510 -0.186659 27 6 0 5.060366 -2.717656 0.610008 28 6 0 4.375486 -1.521584 0.790002 29 1 0 4.796084 -0.732268 1.407809 30 1 0 6.023944 -2.862600 1.090710 31 1 0 5.082215 -4.674556 -0.307761 32 1 0 2.887999 -4.402274 -1.441095 33 6 0 -1.331808 -0.584337 -0.226346 34 6 0 -1.258972 -0.874628 1.140083 35 6 0 -2.331253 -1.462042 1.831955 36 6 0 -3.464397 -1.751235 1.096412 37 6 0 -3.542496 -1.471250 -0.264931 38 6 0 -2.500275 -0.887403 -0.955590 39 1 0 -2.587281 -0.636056 -2.006084 40 8 0 -4.763090 -1.882360 -0.751215 41 6 0 -5.524424 -2.263141 0.399070 42 8 0 -4.630326 -2.346701 1.515613 43 1 0 -5.981275 -3.241692 0.226106 44 1 0 -6.291543 -1.501797 0.600865 45 1 0 -2.271815 -1.687068 2.891279 46 1 0 -0.346187 -0.650175 1.683191 47 1 0 -0.354120 -0.000160 -2.030760 48 1 0 1.978599 2.217615 -1.030701 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1762613 0.1419273 0.0890728 Standard basis: 6-31G(d) (6D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 888 primitive gaussians, 473 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2717.0144620762 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 473 RedAO= T EigKep= 3.45D-04 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-13362/179473/Gau-10091.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999873 0.000280 -0.001614 0.015851 Ang= 1.83 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1314.94019103 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0093 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 -0.000383417 0.000314928 0.000038456 2 7 0.000662019 0.000540500 -0.000094647 3 6 0.000131978 -0.001672503 0.000178533 4 6 -0.000124753 -0.000356943 -0.000528482 5 7 -0.000145453 -0.000026325 0.000508570 6 6 0.000209924 0.000075868 -0.000162238 7 8 -0.000004766 -0.000157018 -0.000024108 8 6 0.000024021 0.000169145 -0.000023080 9 1 0.000014028 0.000074237 0.000029583 10 1 -0.000004876 0.000073303 0.000039640 11 1 -0.000111456 -0.000027970 0.000034977 12 1 -0.000112817 0.000002729 -0.000144398 13 1 0.000034247 0.000324433 0.000078130 14 8 -0.000028764 0.000763700 -0.000020690 15 6 -0.000160148 -0.000152339 0.000095520 16 6 -0.000022866 0.000100998 -0.000149939 17 6 -0.000320533 -0.000385351 -0.000123673 18 6 0.000064532 0.000234462 0.000038485 19 1 0.000050385 -0.000055867 0.000025847 20 1 0.000100369 -0.000004518 0.000052408 21 6 0.000378336 0.000148449 -0.000152535 22 6 -0.000368556 0.000058595 0.000033404 23 7 0.000234987 -0.000168523 0.000375100 24 1 -0.000121008 0.000188808 -0.000231597 25 6 0.000106970 -0.000097431 -0.000050163 26 6 -0.000088377 0.000092350 0.000108397 27 6 0.000204555 0.000102331 -0.000001645 28 6 -0.000230596 -0.000083097 0.000000117 29 1 0.000002038 -0.000014877 0.000018544 30 1 -0.000015402 -0.000009025 0.000002356 31 1 0.000018747 -0.000013475 -0.000026854 32 1 0.000021715 0.000029467 0.000030556 33 6 -0.000058648 0.000047277 0.000037269 34 6 0.000010919 0.000059899 0.000051991 35 6 -0.000021363 0.000025676 -0.000082208 36 6 -0.000008186 0.000097514 -0.000005394 37 6 0.000061012 -0.000137868 -0.000090241 38 6 0.000080973 -0.000036196 -0.000019146 39 1 -0.000023472 -0.000016448 0.000001730 40 8 -0.000029047 0.000050452 0.000136663 41 6 -0.000067520 0.000095676 -0.000066664 42 8 0.000043983 -0.000076850 -0.000012824 43 1 0.000003434 -0.000004173 -0.000006420 44 1 0.000014391 -0.000019778 0.000025137 45 1 -0.000016864 -0.000016254 -0.000003007 46 1 -0.000027919 0.000021382 -0.000031418 47 1 0.000059980 -0.000079717 0.000097126 48 1 -0.000036738 -0.000079634 0.000012827 ------------------------------------------------------------------- Cartesian Forces: Max 0.001672503 RMS 0.000217936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000730740 RMS 0.000106937 Search for a local minimum. Step number 28 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 DE= -2.89D-05 DEPred=-7.71D-06 R= 3.75D+00 TightC=F SS= 1.41D+00 RLast= 2.73D-01 DXNew= 4.5551D+00 8.2028D-01 Trust test= 3.75D+00 RLast= 2.73D-01 DXMaxT set to 2.71D+00 ITU= 1 0 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 -1 1 1 1 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00076 0.00172 0.00217 0.00596 0.00729 Eigenvalues --- 0.00933 0.01260 0.01346 0.01472 0.01721 Eigenvalues --- 0.01744 0.01926 0.02185 0.02426 0.02557 Eigenvalues --- 0.02703 0.02796 0.02810 0.02817 0.02817 Eigenvalues --- 0.02819 0.02835 0.02852 0.02857 0.02861 Eigenvalues --- 0.02866 0.02868 0.02872 0.02882 0.02944 Eigenvalues --- 0.03040 0.03128 0.03516 0.03791 0.04066 Eigenvalues --- 0.05086 0.05517 0.05918 0.06152 0.06357 Eigenvalues --- 0.06595 0.06706 0.07235 0.07516 0.07551 Eigenvalues --- 0.07781 0.08781 0.09797 0.09972 0.10781 Eigenvalues --- 0.11777 0.11902 0.12031 0.15525 0.15892 Eigenvalues --- 0.15980 0.15995 0.15999 0.16001 0.16006 Eigenvalues --- 0.16038 0.16040 0.16353 0.17293 0.18485 Eigenvalues --- 0.19211 0.19969 0.20554 0.21846 0.22008 Eigenvalues --- 0.22376 0.22495 0.22733 0.23403 0.23578 Eigenvalues --- 0.23802 0.24153 0.24533 0.24618 0.24892 Eigenvalues --- 0.24996 0.25449 0.25986 0.27157 0.27662 Eigenvalues --- 0.28465 0.29331 0.30680 0.31234 0.31368 Eigenvalues --- 0.31658 0.31760 0.31847 0.32074 0.32116 Eigenvalues --- 0.32167 0.32193 0.32251 0.32519 0.32855 Eigenvalues --- 0.33066 0.33255 0.33307 0.33321 0.33334 Eigenvalues --- 0.33373 0.33409 0.33680 0.34403 0.34838 Eigenvalues --- 0.35566 0.37222 0.37728 0.37875 0.39549 Eigenvalues --- 0.41669 0.43652 0.45822 0.48466 0.49685 Eigenvalues --- 0.49727 0.50617 0.50984 0.51547 0.52749 Eigenvalues --- 0.53161 0.54238 0.55398 0.55911 0.56382 Eigenvalues --- 0.56773 0.56966 0.57027 0.58166 0.61083 Eigenvalues --- 0.73914 1.00519 1.02044 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-7.61370137D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.88258 0.88130 -0.85241 -0.23050 0.31903 Iteration 1 RMS(Cart)= 0.03585043 RMS(Int)= 0.00039238 Iteration 2 RMS(Cart)= 0.00059980 RMS(Int)= 0.00006106 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00006106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80789 -0.00015 -0.00094 0.00029 -0.00066 2.80723 R2 2.90876 0.00022 0.00051 0.00022 0.00065 2.90941 R3 2.90556 -0.00001 0.00035 -0.00041 -0.00005 2.90551 R4 2.08473 -0.00003 0.00008 0.00016 0.00024 2.08497 R5 2.58712 -0.00073 -0.00153 -0.00028 -0.00181 2.58531 R6 2.82627 0.00011 0.00140 0.00009 0.00152 2.82779 R7 2.87926 -0.00024 -0.00048 0.00028 -0.00012 2.87914 R8 2.31586 0.00048 0.00018 0.00049 0.00067 2.31653 R9 2.74343 -0.00052 -0.00088 -0.00001 -0.00081 2.74261 R10 2.06849 -0.00016 -0.00046 -0.00019 -0.00065 2.06784 R11 2.08332 0.00016 0.00072 0.00011 0.00083 2.08414 R12 2.57538 0.00005 0.00036 0.00003 0.00038 2.57576 R13 2.75196 -0.00004 0.00002 -0.00005 -0.00003 2.75193 R14 2.31679 0.00012 0.00011 -0.00024 -0.00013 2.31666 R15 2.07546 0.00004 0.00032 -0.00010 0.00022 2.07569 R16 2.07144 0.00005 -0.00022 0.00006 -0.00016 2.07128 R17 2.05871 -0.00003 0.00010 -0.00007 0.00003 2.05874 R18 2.82572 -0.00005 -0.00010 -0.00026 -0.00040 2.82533 R19 2.90134 -0.00009 0.00070 -0.00015 0.00055 2.90188 R20 2.07408 -0.00010 -0.00045 -0.00009 -0.00054 2.07354 R21 2.58215 0.00006 0.00035 0.00020 0.00051 2.58265 R22 2.61451 -0.00009 -0.00019 -0.00041 -0.00059 2.61392 R23 2.82272 0.00021 -0.00035 0.00064 0.00026 2.82298 R24 2.72165 -0.00014 0.00010 -0.00030 -0.00021 2.72144 R25 2.07516 0.00008 -0.00004 -0.00004 -0.00008 2.07509 R26 2.06535 -0.00003 -0.00022 0.00009 -0.00013 2.06522 R27 2.69084 0.00025 0.00045 0.00021 0.00065 2.69149 R28 2.65460 -0.00001 0.00018 0.00003 0.00020 2.65480 R29 2.61613 -0.00002 -0.00031 -0.00035 -0.00065 2.61548 R30 2.64086 -0.00011 0.00014 0.00002 0.00016 2.64102 R31 1.90650 -0.00002 -0.00001 -0.00015 -0.00016 1.90634 R32 2.62938 -0.00011 -0.00011 -0.00015 -0.00026 2.62911 R33 2.05403 0.00001 0.00001 0.00005 0.00006 2.05409 R34 2.66294 0.00005 0.00005 0.00013 0.00017 2.66311 R35 2.05328 -0.00001 0.00002 -0.00001 0.00001 2.05328 R36 2.62668 -0.00016 -0.00024 -0.00004 -0.00028 2.62641 R37 2.05326 0.00001 0.00004 -0.00002 0.00002 2.05328 R38 2.05417 0.00000 0.00003 0.00001 0.00005 2.05421 R39 2.64339 -0.00013 0.00003 0.00004 0.00007 2.64346 R40 2.66509 -0.00008 0.00044 0.00018 0.00062 2.66571 R41 2.65473 -0.00010 0.00004 0.00010 0.00014 2.65487 R42 2.05148 0.00000 -0.00008 0.00001 -0.00007 2.05142 R43 2.61075 0.00000 -0.00021 0.00001 -0.00020 2.61055 R44 2.04958 0.00001 0.00002 0.00000 0.00002 2.04960 R45 2.63055 -0.00007 0.00013 0.00000 0.00013 2.63068 R46 2.59774 -0.00001 -0.00018 -0.00009 -0.00027 2.59747 R47 2.60762 -0.00001 -0.00030 0.00002 -0.00028 2.60735 R48 2.60161 0.00012 0.00019 0.00013 0.00032 2.60193 R49 2.04779 -0.00001 -0.00026 -0.00004 -0.00030 2.04749 R50 2.70421 -0.00005 -0.00027 -0.00013 -0.00040 2.70381 R51 2.70769 0.00006 0.00003 0.00021 0.00024 2.70793 R52 2.06680 -0.00001 0.00002 0.00006 0.00008 2.06688 R53 2.07770 0.00001 0.00008 -0.00004 0.00003 2.07773 A1 1.96260 -0.00005 -0.00238 -0.00072 -0.00306 1.95954 A2 1.97347 0.00001 0.00106 -0.00052 0.00061 1.97408 A3 1.89043 0.00008 -0.00002 0.00060 0.00056 1.89099 A4 1.90607 0.00002 0.00104 0.00079 0.00174 1.90781 A5 1.86010 0.00001 0.00109 -0.00015 0.00096 1.86107 A6 1.86503 -0.00006 -0.00072 0.00005 -0.00069 1.86434 A7 2.07527 0.00000 -0.00350 0.00006 -0.00320 2.07207 A8 2.13591 -0.00002 0.00129 0.00074 0.00213 2.13803 A9 1.99258 -0.00001 0.00250 0.00029 0.00268 1.99526 A10 2.04515 0.00012 -0.00325 -0.00039 -0.00324 2.04191 A11 2.15914 0.00051 0.00318 0.00002 0.00300 2.16215 A12 2.07889 -0.00063 0.00004 0.00038 0.00022 2.07911 A13 2.01482 0.00002 -0.00434 -0.00022 -0.00408 2.01075 A14 1.85075 -0.00009 0.00057 -0.00054 -0.00013 1.85062 A15 1.88284 0.00004 0.00213 0.00035 0.00236 1.88520 A16 1.90479 -0.00004 -0.00001 0.00028 0.00012 1.90491 A17 1.94284 0.00017 0.00364 -0.00039 0.00313 1.94597 A18 1.85959 -0.00012 -0.00208 0.00059 -0.00143 1.85816 A19 2.12817 0.00000 -0.00493 -0.00027 -0.00475 2.12342 A20 2.04931 -0.00034 0.00104 0.00036 0.00136 2.05067 A21 2.09162 0.00034 0.00181 -0.00041 0.00134 2.09297 A22 2.03150 -0.00021 -0.00477 -0.00011 -0.00467 2.02683 A23 2.09719 0.00001 0.00268 0.00046 0.00303 2.10022 A24 2.15416 0.00021 0.00208 -0.00032 0.00165 2.15581 A25 1.93598 0.00003 0.00107 -0.00025 0.00082 1.93681 A26 1.92135 -0.00002 -0.00118 0.00037 -0.00081 1.92054 A27 1.88745 -0.00015 0.00058 -0.00055 0.00003 1.88748 A28 1.89598 -0.00004 -0.00005 -0.00001 -0.00005 1.89593 A29 1.90517 0.00009 -0.00122 0.00059 -0.00063 1.90453 A30 1.91791 0.00009 0.00081 -0.00016 0.00065 1.91856 A31 1.91270 0.00000 -0.00089 -0.00045 -0.00128 1.91142 A32 1.95371 0.00004 -0.00014 0.00001 -0.00012 1.95358 A33 1.85987 -0.00001 -0.00106 -0.00132 -0.00242 1.85745 A34 1.94727 0.00000 0.00280 0.00151 0.00426 1.95153 A35 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Maximum Force 0.000731 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.149261 0.001800 NO RMS Displacement 0.035972 0.001200 NO Predicted change in Energy=-2.518470D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.390374 -0.530281 0.128988 2 7 0 -0.011677 0.157240 1.382959 3 6 0 0.472595 1.412955 1.628567 4 6 0 1.718956 1.835811 0.861064 5 7 0 2.491811 0.748238 0.289894 6 6 0 1.898076 -0.396172 -0.152439 7 8 0 2.493659 -1.273903 -0.767057 8 6 0 3.889872 1.009047 -0.023311 9 1 0 3.983384 1.819390 -0.758903 10 1 0 4.430966 1.296897 0.885392 11 1 0 4.320038 0.098463 -0.438849 12 1 0 2.342376 2.382810 1.574879 13 1 0 1.414373 2.563468 0.090289 14 8 0 -0.040039 2.201410 2.414868 15 6 0 -1.281874 -0.165574 2.105182 16 6 0 -1.988099 -1.279012 1.400325 17 6 0 -1.431855 -2.155153 0.511062 18 6 0 -0.001287 -2.016872 0.103673 19 1 0 0.675870 -2.585190 0.755036 20 1 0 0.181040 -2.384317 -0.909292 21 6 0 -2.460119 -3.092481 0.139513 22 6 0 -3.630316 -2.717698 0.859749 23 7 0 -3.318337 -1.596094 1.608260 24 1 0 -3.909091 -1.181945 2.313347 25 6 0 -4.832831 -3.420062 0.742148 26 6 0 -4.856506 -4.515955 -0.114637 27 6 0 -3.711889 -4.901071 -0.840958 28 6 0 -2.517623 -4.200063 -0.722802 29 1 0 -1.639950 -4.506289 -1.286340 30 1 0 -3.766846 -5.760966 -1.502885 31 1 0 -5.776020 -5.084047 -0.225804 32 1 0 -5.718224 -3.122833 1.298255 33 6 0 -1.033039 -0.493677 3.584551 34 6 0 -0.491623 -1.728324 3.957816 35 6 0 -0.267656 -2.064358 5.303423 36 6 0 -0.616591 -1.119136 6.248505 37 6 0 -1.161971 0.109228 5.885719 38 6 0 -1.380618 0.455778 4.568221 39 1 0 -1.768940 1.429714 4.295101 40 8 0 -1.441264 0.842068 7.017416 41 6 0 -0.877151 0.099942 8.102865 42 8 0 -0.531743 -1.203451 7.617810 43 1 0 -1.616996 0.004935 8.902794 44 1 0 0.028740 0.607477 8.464310 45 1 0 0.150387 -3.023302 5.589831 46 1 0 -0.246735 -2.455548 3.189949 47 1 0 -1.895386 0.743664 2.075396 48 1 0 -0.132423 -0.047997 -0.714456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.485521 0.000000 3 C 2.455944 1.368087 0.000000 4 C 2.810597 2.466792 1.523576 0.000000 5 N 2.465063 2.794909 2.512196 1.451329 0.000000 6 C 1.539594 2.512144 2.911515 2.457849 1.363031 7 O 2.404096 3.598256 4.128307 3.594616 2.281710 8 C 3.826122 4.233823 3.817019 2.485666 1.456261 9 H 4.383950 4.828128 4.265072 2.784277 2.114741 10 H 4.498567 4.613400 4.029203 2.765143 2.101420 11 H 4.019952 4.699595 4.561241 3.387297 2.072604 12 H 3.793021 3.245236 2.107032 1.094254 2.084549 13 H 3.259042 3.081322 2.139375 1.102882 2.120324 14 O 3.587846 2.290038 1.225857 2.375296 3.610746 15 C 2.614339 1.496401 2.407712 3.815541 4.286143 16 C 2.798935 2.443229 3.654284 4.871877 5.041071 17 C 2.471176 2.850311 4.196086 5.096853 4.886077 18 C 1.537528 2.522587 3.783329 4.286729 3.727740 19 H 2.167048 2.896193 4.097504 4.543625 3.824362 20 H 2.135251 3.427983 4.576572 4.827922 4.073157 21 C 3.832792 4.254611 5.578266 6.501798 6.268600 22 C 4.635165 4.651190 5.872585 7.024896 7.058178 23 N 4.132644 3.749526 4.840036 6.140896 6.402484 24 H 4.866363 4.224793 5.138249 6.549114 6.985092 25 C 6.000723 6.037488 7.231275 8.400254 8.439766 26 C 6.593535 6.895935 8.160273 9.194218 9.048378 27 C 6.072328 6.650105 7.967144 8.819101 8.466369 28 C 4.759128 5.449779 6.780583 7.542481 7.113766 29 H 4.683377 5.614708 6.927986 7.491051 6.867752 30 H 6.877903 7.579878 8.901909 9.664021 9.206224 31 H 7.673792 7.955304 9.202984 10.258674 10.131067 32 H 6.738211 6.582609 7.681713 8.949354 9.132724 33 C 3.737427 2.512744 3.118982 4.518558 4.982136 34 C 4.107695 3.227320 4.027748 5.213405 5.337405 35 C 5.437020 4.513432 5.113145 6.236386 6.376585 36 C 6.229704 5.066418 5.379743 6.573508 6.975263 37 C 5.996557 4.647616 4.742874 6.043839 6.713547 38 C 4.880114 3.479802 3.604463 5.025422 5.778003 39 H 5.085343 3.631492 3.483556 4.911511 5.887282 40 O 7.258697 5.853189 5.747039 6.991079 7.793422 41 C 8.098550 6.775653 6.742577 7.886488 8.533036 42 O 7.575350 6.402759 6.612512 7.743151 8.163904 43 H 9.016411 7.690785 7.698265 8.896634 9.571668 44 H 8.420385 7.095766 6.897332 7.885112 8.538595 45 H 6.007792 5.276352 5.956157 6.959355 6.913473 46 H 3.671790 3.185456 4.233281 5.263403 5.116072 47 H 3.261310 2.090867 2.500988 3.966214 4.736616 48 H 1.103319 2.110889 2.826691 3.075484 2.920499 6 7 8 9 10 6 C 0.000000 7 O 1.225922 0.000000 8 C 2.441018 2.777486 0.000000 9 H 3.102422 3.433337 1.098406 0.000000 10 H 3.218557 3.618391 1.096076 1.782424 0.000000 11 H 2.488493 2.307979 1.089439 1.782515 1.789459 12 H 3.302086 4.345009 2.614610 2.908073 2.452918 13 H 3.008713 4.077415 2.925274 2.806171 3.366931 14 O 4.134585 5.349960 4.776050 5.138744 4.811167 15 C 3.906675 4.871632 5.714646 6.313953 6.021897 16 C 4.277013 4.978326 6.466259 7.065477 6.935767 17 C 3.823962 4.221357 6.214378 6.836272 6.813915 18 C 2.509948 2.744982 4.930865 5.598083 5.589008 19 H 2.666289 2.709354 4.884074 5.712441 5.402623 20 H 2.733818 2.569330 5.104441 5.670237 5.902042 21 C 5.133145 5.354345 7.561179 8.151831 8.204268 22 C 6.080881 6.498777 8.439292 9.009640 9.005659 23 N 5.634788 6.286910 7.836266 8.401435 8.303230 24 H 6.357730 7.105811 8.431147 8.985426 8.817044 25 C 7.432988 7.782105 9.812670 10.364876 10.396545 26 C 7.911916 8.059869 10.345681 10.894739 11.002111 27 C 7.227716 7.188229 9.663582 10.217071 10.377918 28 C 5.856048 5.803217 8.287346 8.859921 9.004762 29 H 5.540435 5.273017 7.911581 8.480230 8.674642 30 H 7.918083 7.737512 10.327029 10.866525 11.077969 31 H 8.992958 9.121280 11.427872 11.966102 12.088580 32 H 8.218711 8.667126 10.542034 11.080553 11.077478 33 C 4.750372 5.655337 6.285690 7.027116 6.351926 34 C 4.937559 5.607391 6.522275 7.406713 6.543976 35 C 6.102432 6.715684 7.423272 8.361019 7.272832 36 C 6.915078 7.675657 8.010809 8.882481 7.751001 37 C 6.788127 7.715964 7.826074 8.576149 7.595707 38 C 5.810360 6.816671 7.011872 7.681810 6.931466 39 H 6.046609 7.148758 7.130764 7.667074 7.076905 40 O 8.005701 8.975465 8.832935 9.531689 8.502451 41 C 8.723420 9.587769 9.464974 10.252426 9.038845 42 O 8.181229 8.914259 9.101240 9.984651 8.729586 43 H 9.721824 10.584844 10.536090 11.313924 10.125499 44 H 8.874126 9.738252 9.333238 10.108195 8.791751 45 H 6.552091 6.997238 7.858177 8.857198 7.688902 46 H 4.473567 4.956202 6.280126 7.194611 6.424384 47 H 4.544538 5.604804 6.159888 6.614406 6.461030 48 H 2.135419 2.898607 4.215908 4.519842 5.019240 11 12 13 14 15 11 H 0.000000 12 H 3.631045 0.000000 13 H 3.846963 1.760066 0.000000 14 O 5.619285 2.532664 2.765875 0.000000 15 C 6.158184 4.462137 4.333268 2.690850 0.000000 16 C 6.713612 5.673837 5.296949 4.115528 1.495099 17 C 6.250231 5.997469 5.526613 4.953915 2.553847 18 C 4.841778 5.197538 4.794141 4.810097 3.012183 19 H 4.680525 5.303811 5.243659 5.116553 3.392668 20 H 4.849414 5.793788 5.196235 5.668140 4.018706 21 C 7.515793 7.423143 6.855937 6.249745 3.717378 22 C 8.533770 7.886675 7.343819 6.285389 3.685053 23 N 8.087456 6.919282 6.481106 5.081229 2.537814 24 H 8.771122 7.234200 6.878181 5.140716 2.824644 25 C 9.876729 9.265547 8.674971 7.574286 5.005882 26 C 10.276523 10.112929 9.459607 8.644059 6.052388 27 C 9.469365 9.774728 9.103029 8.632968 6.083555 28 C 8.081557 8.499008 7.865562 7.547334 5.079534 29 H 7.579145 8.456074 7.823393 7.826359 5.520186 30 H 10.043045 10.635615 9.933752 9.624828 7.106450 31 H 11.350514 11.176080 10.501722 9.641188 7.058485 32 H 10.684614 9.765341 9.201475 7.863598 5.392375 33 C 6.722634 4.868920 5.248412 3.101242 1.535611 34 C 6.769039 5.532753 6.083590 4.245872 2.549302 35 C 7.661489 6.363302 7.170967 5.156777 3.855226 36 C 8.400807 6.546899 7.457212 5.104431 4.303371 37 C 8.369749 6.002746 6.800577 4.205088 3.792407 38 C 7.595782 5.151139 5.683855 3.079174 2.542123 39 H 7.826759 5.021047 5.394379 2.668312 2.752803 40 O 9.452060 6.805220 7.687845 4.999469 5.017050 41 C 9.998583 7.628331 8.690306 6.121294 6.017184 42 O 9.494447 7.592025 8.639480 6.237424 5.659413 43 H 11.069029 8.661942 9.664136 7.028832 6.808003 44 H 9.896493 7.481242 8.710345 6.256285 6.538642 45 H 7.967207 7.081716 7.940694 6.116720 4.728717 46 H 6.367618 5.720284 6.128433 4.725541 2.737191 47 H 6.735667 4.571208 4.266948 2.383816 1.097269 48 H 4.463386 4.156261 3.140055 3.855001 3.047199 16 17 18 19 20 16 C 0.000000 17 C 1.366682 0.000000 18 C 2.484587 1.493859 0.000000 19 H 3.036319 2.164939 1.098090 0.000000 20 H 3.355771 2.161332 1.092867 1.747912 0.000000 21 C 2.258567 1.440125 2.684041 3.235836 2.928687 22 C 2.249204 2.295924 3.772620 4.309496 4.215102 23 N 1.383225 2.252821 3.666560 4.202379 4.382352 24 H 2.129141 3.214352 4.566257 5.041755 5.344182 25 C 3.620745 3.635937 5.071530 5.571621 5.379492 26 C 4.582649 4.206319 5.465001 5.923797 5.527407 27 C 4.595010 3.816619 4.793694 5.211807 4.636121 28 C 3.649740 2.623542 3.432395 3.871720 3.257990 29 H 4.213633 2.966783 3.288549 3.636051 2.821513 30 H 5.628541 4.744476 5.547855 5.909440 5.228758 31 H 5.609896 5.290856 6.547035 6.988077 6.575885 32 H 4.162202 4.464195 5.944203 6.439610 6.341923 33 C 2.509927 3.516517 3.937150 3.911643 5.024255 34 C 2.997012 3.598102 3.895910 3.514976 4.956970 35 C 4.337150 4.932579 5.206786 4.674327 6.237110 36 C 5.040976 5.886954 6.240472 5.830777 7.312384 37 C 4.767436 5.838424 6.268935 6.079593 7.361632 38 C 3.662525 4.824948 5.286657 5.293109 6.364595 39 H 3.970510 5.223394 5.707156 5.884608 6.740547 40 O 6.029073 7.163523 7.618853 7.446190 8.710576 41 C 6.932514 7.939056 8.320764 7.975737 9.407991 42 O 6.386220 7.226466 7.576629 7.103886 8.637939 43 H 7.620582 8.667261 9.171846 8.851663 10.257607 44 H 7.584614 8.545152 8.762898 8.369278 9.840654 45 H 5.016735 5.389905 5.579771 4.882962 6.530532 46 H 2.760315 2.944687 3.126945 2.607068 4.122116 47 H 2.134370 3.326431 3.885340 4.408625 4.796267 48 H 3.071031 2.762341 2.136118 3.041397 2.365294 21 22 23 24 25 21 C 0.000000 22 C 1.424276 0.000000 23 N 2.265598 1.384051 0.000000 24 H 3.236545 2.132886 1.008790 0.000000 25 C 2.469867 1.397565 2.524026 2.886370 0.000000 26 C 2.798847 2.384680 3.722893 4.231823 1.391266 27 C 2.408163 2.768786 4.132364 4.880618 2.440517 28 C 1.404859 2.437202 3.585477 4.501490 2.848625 29 H 2.169006 3.430206 4.434516 5.399816 3.935625 30 H 3.394969 3.855146 5.217906 5.962490 3.414136 31 H 3.885227 3.373733 4.644331 5.015886 2.143684 32 H 3.458158 2.171586 2.861205 2.840848 1.086978 33 C 4.545177 4.372261 3.216152 3.218905 5.575070 34 C 4.507255 4.519765 3.678072 3.831697 5.661148 35 C 5.703499 5.610756 4.814578 4.793669 6.594240 36 C 6.679257 6.377823 5.390620 5.131273 7.306908 37 C 6.704850 6.272528 5.084750 4.687818 7.237916 38 C 5.776584 5.374463 4.089780 3.762947 6.448158 39 H 6.180364 5.698017 4.333043 3.915145 6.747684 40 O 7.989011 7.441825 6.223102 5.684634 8.309481 41 C 8.724238 8.245104 7.142535 6.659911 9.067413 42 O 7.950598 7.587193 6.635809 6.288424 8.407583 43 H 9.332735 8.726784 7.659509 7.076949 9.416387 44 H 9.443854 9.070548 7.941289 7.519502 9.974355 45 H 6.043633 6.063068 5.470090 5.532207 6.963471 46 H 3.822292 4.116695 3.560216 3.975343 5.287183 47 H 4.333887 4.058178 2.778034 2.796355 5.267139 48 H 3.926362 4.673401 4.235760 4.971584 5.965430 26 27 28 29 30 26 C 0.000000 27 C 1.409257 0.000000 28 C 2.437217 1.389836 0.000000 29 H 3.423334 2.155724 1.087042 0.000000 30 H 2.159778 1.086547 2.146044 2.478868 0.000000 31 H 1.086550 2.161604 3.412562 4.308783 2.475063 32 H 2.163241 3.429832 3.935599 5.022589 4.314395 33 C 6.669454 6.796065 5.873208 6.339951 7.816651 34 C 6.588473 6.592775 5.667659 6.044578 7.537144 35 C 7.511542 7.593623 6.777830 7.160392 8.499121 36 C 8.366889 8.610713 7.855262 8.324299 9.568423 37 C 8.428889 8.766605 8.005018 8.542242 9.789586 38 C 7.663490 7.961776 7.138946 7.678884 9.011121 39 H 8.020589 8.380513 7.578540 8.148943 9.450616 40 O 9.551883 9.994670 9.300140 9.879108 11.027416 41 C 10.230792 10.631925 9.953571 10.486010 11.617701 42 O 9.458700 9.764041 9.082357 9.561421 10.696911 43 H 10.594666 11.108473 10.542544 11.143165 12.089070 44 H 11.122659 11.442222 10.677052 11.135993 12.422098 45 H 7.735500 7.732933 6.953588 7.258533 8.552552 46 H 6.034531 5.851161 4.848699 5.117006 6.733472 47 H 6.420909 6.608165 5.714676 6.239273 7.656152 48 H 6.529885 6.031659 4.788413 4.740893 6.816793 31 32 33 34 35 31 H 0.000000 32 H 2.484443 0.000000 33 C 7.621429 5.838713 0.000000 34 C 7.529171 6.027876 1.398861 0.000000 35 C 8.368570 6.846199 2.450995 1.404898 0.000000 36 C 9.179156 7.385556 2.767901 2.373601 1.381441 37 C 9.252581 7.228449 2.382329 2.746410 2.421434 38 C 8.543529 6.504918 1.410632 2.435818 2.851368 39 H 8.883938 6.730796 2.178500 3.423230 3.934350 40 O 10.313738 8.168331 3.706133 4.107296 3.572456 41 C 10.965372 8.951256 4.559808 4.546715 3.590620 42 O 10.202145 8.397642 4.125804 3.697656 2.483403 43 H 11.248401 9.188690 5.373391 5.359427 4.365565 44 H 11.899865 9.914392 5.113900 5.102473 4.149429 45 H 8.555150 7.271048 3.438117 2.180050 1.084602 46 H 7.010661 5.827604 2.150099 1.085562 2.149475 47 H 7.370011 5.492525 2.133590 3.409514 4.577626 48 H 7.579628 6.686314 4.414884 4.978218 6.348140 36 37 38 39 40 36 C 0.000000 37 C 1.392096 0.000000 38 C 2.426406 1.379748 0.000000 39 H 3.411793 2.154567 1.083485 0.000000 40 O 2.262218 1.376880 2.480213 2.804229 0.000000 41 C 2.234434 2.235385 3.588009 4.130695 1.430795 42 O 1.374520 2.262842 3.574021 4.416402 2.317725 43 H 3.051163 3.052977 4.364362 4.825341 2.070344 44 H 2.882264 2.883606 4.145940 4.614112 2.075921 45 H 2.155911 3.409190 3.935945 5.018913 4.417288 46 H 3.358207 3.831828 3.414842 4.316681 5.191404 47 H 4.745543 3.931790 2.561648 2.326746 4.963817 48 H 7.061486 6.681841 5.451464 5.473343 7.892219 41 42 43 44 45 41 C 0.000000 42 O 1.432975 0.000000 43 H 1.093747 2.071027 0.000000 44 H 1.099489 2.076094 1.806591 0.000000 45 H 4.138336 2.808889 4.823855 4.632492 0.000000 46 H 5.573571 4.610308 6.369316 6.105481 2.497896 47 H 6.146671 6.030683 6.872888 6.673758 5.543147 48 H 8.849952 8.421472 9.731303 9.203552 6.976852 46 47 48 46 H 0.000000 47 H 3.767657 0.000000 48 H 4.588436 3.393824 0.000000 Stoichiometry C22H19N3O4 Framework group C1[X(C22H19N3O4)] Deg. of freedom 138 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 1.282946 2.057866 -0.122068 2 7 0 0.009914 1.471940 -0.614870 3 6 0 -0.888701 2.288142 -1.245717 4 6 0 -0.750286 3.786112 -1.004446 5 7 0 0.019846 4.154595 0.169212 6 6 0 1.065815 3.397267 0.605399 7 8 0 1.826141 3.745302 1.501871 8 6 0 -0.197777 5.482268 0.726544 9 1 0 0.044485 6.261713 -0.008487 10 1 0 -1.245986 5.596813 1.025742 11 1 0 0.450675 5.596322 1.594518 12 1 0 -1.769351 4.170885 -0.900297 13 1 0 -0.335972 4.242066 -1.919212 14 8 0 -1.777816 1.882679 -1.985851 15 6 0 -0.128184 0.021917 -0.957766 16 6 0 1.158068 -0.683987 -0.670410 17 6 0 2.162865 -0.236350 0.140654 18 6 0 2.071910 1.105311 0.791259 19 1 0 1.590206 1.060302 1.777026 20 1 0 3.053920 1.554474 0.959387 21 6 0 3.170484 -1.264704 0.174619 22 6 0 2.696121 -2.324987 -0.649603 23 7 0 1.472927 -1.935898 -1.167294 24 1 0 0.841038 -2.530504 -1.681898 25 6 0 3.427668 -3.499724 -0.844588 26 6 0 4.655870 -3.607117 -0.199910 27 6 0 5.146800 -2.568076 0.615804 28 6 0 4.417560 -1.400485 0.807070 29 1 0 4.804526 -0.605565 1.439541 30 1 0 6.111260 -2.684882 1.102381 31 1 0 5.247270 -4.509333 -0.329692 32 1 0 3.053111 -4.301066 -1.476315 33 6 0 -1.312037 -0.629720 -0.228408 34 6 0 -1.222562 -0.946272 1.131226 35 6 0 -2.281955 -1.557645 1.822346 36 6 0 -3.420027 -1.842746 1.093039 37 6 0 -3.514609 -1.536943 -0.261755 38 6 0 -2.485348 -0.929991 -0.951637 39 1 0 -2.584392 -0.660786 -1.996461 40 8 0 -4.735741 -1.951787 -0.743979 41 6 0 -5.481094 -2.364339 0.405552 42 8 0 -4.575401 -2.458259 1.512040 43 1 0 -5.927314 -3.345121 0.217839 44 1 0 -6.255821 -1.617029 0.629608 45 1 0 -2.208811 -1.803746 2.876123 46 1 0 -0.305905 -0.725746 1.669329 47 1 0 -0.346941 -0.023375 -2.032054 48 1 0 1.926560 2.271863 -0.992286 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1770296 0.1411127 0.0892643 Standard basis: 6-31G(d) (6D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 888 primitive gaussians, 473 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2716.9587590985 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 473 RedAO= T EigKep= 3.45D-04 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-13362/179473/Gau-10091.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999906 -0.001061 0.001543 -0.013586 Ang= -1.57 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1314.94020796 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0093 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 -0.000145905 -0.000193149 -0.000072842 2 7 0.000126184 0.000357528 0.000162834 3 6 0.000005594 -0.000566918 -0.000070860 4 6 0.000069339 0.000046127 -0.000018126 5 7 -0.000021613 -0.000081016 -0.000082104 6 6 0.000179111 0.000053540 -0.000126355 7 8 -0.000059047 0.000006051 0.000103875 8 6 0.000047296 0.000100788 -0.000032489 9 1 -0.000026348 0.000044950 0.000051276 10 1 0.000047462 0.000021762 0.000002646 11 1 -0.000077239 -0.000054535 0.000056796 12 1 -0.000031153 -0.000078102 -0.000072526 13 1 -0.000019733 0.000041593 -0.000011636 14 8 -0.000126721 0.000249526 0.000206002 15 6 -0.000011836 -0.000049906 0.000096986 16 6 0.000012920 0.000025232 -0.000132818 17 6 -0.000348846 -0.000333343 -0.000082859 18 6 0.000147220 0.000259492 0.000010506 19 1 0.000000710 0.000017622 0.000028499 20 1 0.000022096 -0.000044220 -0.000015747 21 6 0.000258964 0.000233537 -0.000050202 22 6 -0.000307211 -0.000141312 -0.000101317 23 7 0.000167625 -0.000125342 0.000373943 24 1 -0.000058660 0.000171533 -0.000187196 25 6 0.000096941 -0.000042179 -0.000016844 26 6 -0.000063026 0.000037450 0.000066789 27 6 0.000120678 0.000071699 0.000003860 28 6 -0.000152139 -0.000042322 0.000004406 29 1 -0.000003443 -0.000007103 0.000022708 30 1 -0.000012062 -0.000000851 0.000006388 31 1 0.000023106 -0.000006496 -0.000019440 32 1 0.000030850 0.000027952 0.000027770 33 6 -0.000015492 -0.000043483 -0.000054878 34 6 0.000001461 -0.000000737 0.000096144 35 6 -0.000030487 0.000022630 -0.000145890 36 6 -0.000043735 0.000146396 -0.000005776 37 6 0.000052068 -0.000130449 0.000083812 38 6 0.000043880 -0.000064884 -0.000221109 39 1 -0.000008360 0.000044163 0.000000637 40 8 0.000011515 0.000047079 0.000037209 41 6 -0.000037827 0.000049549 -0.000008256 42 8 0.000042416 -0.000060305 0.000013822 43 1 0.000010233 -0.000002391 -0.000007658 44 1 -0.000003859 -0.000018782 -0.000001599 45 1 -0.000009427 -0.000001213 -0.000001855 46 1 0.000038076 0.000022546 -0.000022001 47 1 0.000056977 0.000002527 0.000059886 48 1 0.000001448 -0.000012235 0.000045587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000566918 RMS 0.000115447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000345695 RMS 0.000054831 Search for a local minimum. Step number 29 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 29 DE= -1.69D-05 DEPred=-2.52D-05 R= 6.72D-01 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 4.5551D+00 4.9133D-01 Trust test= 6.72D-01 RLast= 1.64D-01 DXMaxT set to 2.71D+00 ITU= 1 1 0 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 -1 1 1 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00077 0.00188 0.00203 0.00599 0.00658 Eigenvalues --- 0.00942 0.01252 0.01350 0.01481 0.01717 Eigenvalues --- 0.01745 0.01937 0.02167 0.02323 0.02556 Eigenvalues --- 0.02699 0.02798 0.02810 0.02817 0.02817 Eigenvalues --- 0.02818 0.02828 0.02855 0.02859 0.02865 Eigenvalues --- 0.02867 0.02870 0.02872 0.02884 0.02918 Eigenvalues --- 0.03040 0.03138 0.03525 0.03803 0.04075 Eigenvalues --- 0.05024 0.05511 0.05901 0.06107 0.06333 Eigenvalues --- 0.06590 0.06723 0.07288 0.07508 0.07549 Eigenvalues --- 0.07781 0.08782 0.09798 0.09971 0.10775 Eigenvalues --- 0.11777 0.11889 0.12030 0.15607 0.15890 Eigenvalues --- 0.15978 0.15994 0.15999 0.16000 0.16009 Eigenvalues --- 0.16018 0.16035 0.16368 0.17310 0.18477 Eigenvalues --- 0.19164 0.19960 0.20513 0.21778 0.21992 Eigenvalues --- 0.22241 0.22451 0.22554 0.23382 0.23575 Eigenvalues --- 0.23792 0.24058 0.24414 0.24632 0.24891 Eigenvalues --- 0.24958 0.25066 0.25882 0.27134 0.27713 Eigenvalues --- 0.28447 0.28876 0.30490 0.30880 0.31338 Eigenvalues --- 0.31659 0.31764 0.31838 0.32081 0.32115 Eigenvalues --- 0.32171 0.32191 0.32243 0.32458 0.32768 Eigenvalues --- 0.32987 0.33252 0.33307 0.33322 0.33335 Eigenvalues --- 0.33373 0.33421 0.33665 0.34437 0.34792 Eigenvalues --- 0.36244 0.37252 0.37778 0.38415 0.39618 Eigenvalues --- 0.41496 0.43674 0.45729 0.48423 0.49372 Eigenvalues --- 0.49733 0.50583 0.50975 0.51498 0.52734 Eigenvalues --- 0.53155 0.54292 0.55468 0.55884 0.56287 Eigenvalues --- 0.56769 0.56941 0.57080 0.58096 0.61069 Eigenvalues --- 0.73962 1.00476 1.01372 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-1.81385094D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.26485 -0.23862 -0.00326 -0.07076 0.04779 Iteration 1 RMS(Cart)= 0.01288128 RMS(Int)= 0.00004185 Iteration 2 RMS(Cart)= 0.00006980 RMS(Int)= 0.00000995 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000995 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80723 0.00006 -0.00021 0.00017 -0.00005 2.80718 R2 2.90941 0.00013 0.00021 0.00016 0.00038 2.90979 R3 2.90551 -0.00006 0.00001 -0.00029 -0.00028 2.90523 R4 2.08497 -0.00004 0.00007 -0.00009 -0.00002 2.08495 R5 2.58531 -0.00029 -0.00068 -0.00041 -0.00109 2.58422 R6 2.82779 -0.00013 0.00044 0.00014 0.00057 2.82836 R7 2.87914 0.00005 -0.00002 0.00030 0.00027 2.87942 R8 2.31653 0.00035 0.00023 0.00028 0.00050 2.31704 R9 2.74261 -0.00004 -0.00035 0.00007 -0.00028 2.74233 R10 2.06784 -0.00010 -0.00018 -0.00018 -0.00036 2.06747 R11 2.08414 0.00004 0.00028 0.00004 0.00032 2.08447 R12 2.57576 0.00000 0.00007 0.00002 0.00009 2.57584 R13 2.75193 0.00000 0.00005 0.00005 0.00010 2.75203 R14 2.31666 -0.00009 -0.00005 -0.00011 -0.00016 2.31650 R15 2.07569 0.00000 0.00004 -0.00002 0.00002 2.07570 R16 2.07128 0.00003 -0.00002 0.00008 0.00006 2.07134 R17 2.05874 -0.00001 0.00003 0.00006 0.00008 2.05882 R18 2.82533 0.00003 -0.00007 -0.00003 -0.00009 2.82523 R19 2.90188 -0.00023 0.00009 -0.00057 -0.00048 2.90140 R20 2.07354 -0.00003 -0.00015 0.00001 -0.00015 2.07339 R21 2.58265 0.00000 0.00010 0.00001 0.00012 2.58277 R22 2.61392 -0.00004 -0.00015 -0.00009 -0.00023 2.61368 R23 2.82298 0.00021 0.00008 0.00039 0.00048 2.82347 R24 2.72144 -0.00016 -0.00009 -0.00022 -0.00032 2.72112 R25 2.07509 0.00001 -0.00001 0.00000 -0.00001 2.07507 R26 2.06522 0.00003 -0.00003 0.00014 0.00012 2.06534 R27 2.69149 0.00011 0.00025 0.00012 0.00038 2.69187 R28 2.65480 -0.00002 0.00006 0.00000 0.00005 2.65485 R29 2.61548 0.00010 -0.00014 0.00003 -0.00010 2.61538 R30 2.64102 -0.00012 0.00001 -0.00013 -0.00013 2.64089 R31 1.90634 -0.00003 -0.00002 -0.00005 -0.00007 1.90626 R32 2.62911 -0.00006 -0.00011 -0.00011 -0.00022 2.62889 R33 2.05409 -0.00001 0.00003 0.00000 0.00003 2.05412 R34 2.66311 0.00002 0.00005 0.00003 0.00008 2.66319 R35 2.05328 -0.00001 0.00000 -0.00001 -0.00001 2.05327 R36 2.62641 -0.00010 -0.00013 -0.00015 -0.00028 2.62613 R37 2.05328 0.00000 0.00001 0.00002 0.00003 2.05330 R38 2.05421 -0.00001 0.00002 -0.00001 0.00002 2.05423 R39 2.64346 -0.00008 -0.00002 -0.00016 -0.00017 2.64329 R40 2.66571 -0.00014 0.00013 -0.00005 0.00008 2.66579 R41 2.65487 -0.00011 0.00002 -0.00010 -0.00008 2.65480 R42 2.05142 0.00001 -0.00003 0.00007 0.00004 2.05146 R43 2.61055 0.00006 -0.00007 0.00003 -0.00004 2.61050 R44 2.04960 0.00000 0.00002 0.00000 0.00002 2.04962 R45 2.63068 -0.00011 0.00001 -0.00012 -0.00011 2.63057 R46 2.59747 0.00002 -0.00006 -0.00006 -0.00012 2.59735 R47 2.60735 0.00005 -0.00008 -0.00003 -0.00010 2.60724 R48 2.60193 0.00004 0.00009 0.00003 0.00013 2.60206 R49 2.04749 0.00004 -0.00004 0.00007 0.00002 2.04751 R50 2.70381 -0.00002 -0.00011 -0.00007 -0.00018 2.70363 R51 2.70793 0.00004 0.00007 0.00013 0.00020 2.70813 R52 2.06688 -0.00001 0.00003 0.00005 0.00008 2.06697 R53 2.07773 -0.00001 0.00001 -0.00004 -0.00003 2.07770 A1 1.95954 -0.00006 -0.00076 0.00008 -0.00069 1.95885 A2 1.97408 0.00001 0.00012 -0.00012 -0.00001 1.97407 A3 1.89099 0.00001 0.00021 -0.00034 -0.00013 1.89086 A4 1.90781 0.00006 0.00049 0.00028 0.00079 1.90860 A5 1.86107 -0.00001 0.00020 0.00005 0.00025 1.86132 A6 1.86434 -0.00002 -0.00024 0.00005 -0.00019 1.86416 A7 2.07207 0.00010 -0.00087 0.00056 -0.00033 2.07174 A8 2.13803 -0.00005 0.00036 -0.00027 0.00006 2.13809 A9 1.99526 -0.00006 0.00075 0.00056 0.00135 1.99661 A10 2.04191 -0.00001 -0.00078 -0.00008 -0.00091 2.04100 A11 2.16215 0.00005 0.00095 0.00010 0.00107 2.16322 A12 2.07911 -0.00003 -0.00018 -0.00002 -0.00018 2.07893 A13 2.01075 0.00001 -0.00102 -0.00001 -0.00108 2.00967 A14 1.85062 0.00001 -0.00005 0.00014 0.00011 1.85073 A15 1.88520 -0.00001 0.00063 -0.00015 0.00049 1.88569 A16 1.90491 -0.00005 0.00002 -0.00022 -0.00018 1.90473 A17 1.94597 0.00003 0.00099 -0.00009 0.00091 1.94689 A18 1.85816 0.00000 -0.00061 0.00038 -0.00023 1.85793 A19 2.12342 0.00001 -0.00117 0.00002 -0.00119 2.12223 A20 2.05067 -0.00010 0.00025 0.00012 0.00039 2.05106 A21 2.09297 0.00010 0.00051 0.00009 0.00061 2.09358 A22 2.02683 -0.00004 -0.00133 -0.00002 -0.00139 2.02544 A23 2.10022 -0.00003 0.00083 -0.00011 0.00074 2.10096 A24 2.15581 0.00006 0.00051 0.00014 0.00066 2.15647 A25 1.93681 -0.00002 0.00006 -0.00017 -0.00010 1.93670 A26 1.92054 0.00007 -0.00018 0.00046 0.00027 1.92082 A27 1.88748 -0.00014 0.00007 -0.00060 -0.00053 1.88695 A28 1.89593 -0.00003 -0.00007 -0.00005 -0.00012 1.89581 A29 1.90453 0.00010 -0.00004 0.00052 0.00048 1.90502 A30 1.91856 0.00002 0.00016 -0.00016 0.00000 1.91856 A31 1.91142 0.00007 -0.00031 0.00000 -0.00035 1.91107 A32 1.95358 -0.00007 0.00014 -0.00017 -0.00002 1.95356 A33 1.85745 -0.00002 -0.00071 -0.00041 -0.00111 1.85634 A34 1.95153 0.00003 0.00104 0.00061 0.00167 1.95320 A35 1.91793 0.00001 -0.00014 0.00014 0.00000 1.91793 A36 1.86900 -0.00003 -0.00011 -0.00021 -0.00033 1.86867 A37 2.20424 0.00006 -0.00032 -0.00002 -0.00036 2.20388 A38 2.15809 -0.00010 0.00030 0.00007 0.00039 2.15848 A39 1.92013 0.00004 0.00002 -0.00007 -0.00003 1.92010 A40 2.10350 -0.00016 -0.00062 -0.00075 -0.00138 2.10212 A41 1.86975 0.00001 0.00002 0.00002 0.00005 1.86980 A42 2.30993 0.00016 0.00059 0.00072 0.00133 2.31126 A43 1.90599 0.00007 -0.00025 -0.00013 -0.00039 1.90560 A44 1.91087 -0.00004 0.00014 -0.00030 -0.00016 1.91071 A45 1.87323 0.00000 -0.00002 0.00039 0.00037 1.87360 A46 1.96153 -0.00001 0.00030 -0.00013 0.00017 1.96170 A47 1.96212 -0.00003 0.00015 0.00003 0.00019 1.96231 A48 1.84722 0.00001 -0.00032 0.00016 -0.00016 1.84706 A49 1.85970 0.00005 -0.00010 0.00012 0.00002 1.85972 A50 2.34721 0.00005 0.00025 0.00016 0.00041 2.34762 A51 2.07627 -0.00010 -0.00015 -0.00027 -0.00042 2.07585 A52 1.87709 -0.00007 0.00003 -0.00021 -0.00017 1.87692 A53 2.13193 0.00006 -0.00001 0.00021 0.00019 2.13212 A54 2.27408 0.00001 -0.00002 0.00001 -0.00002 2.27406 A55 1.89784 -0.00002 0.00004 0.00015 0.00017 1.89801 A56 2.18234 0.00000 0.00056 0.00042 0.00093 2.18328 A57 2.18792 0.00004 0.00025 0.00064 0.00085 2.18877 A58 2.05142 0.00000 0.00008 -0.00002 0.00006 2.05148 A59 2.11810 -0.00005 -0.00006 -0.00023 -0.00029 2.11781 A60 2.11367 0.00005 -0.00002 0.00024 0.00023 2.11389 A61 2.11628 -0.00003 -0.00005 -0.00011 -0.00016 2.11612 A62 2.08202 0.00004 0.00008 0.00019 0.00027 2.08229 A63 2.08488 -0.00002 -0.00003 -0.00008 -0.00011 2.08478 A64 2.11329 0.00004 0.00004 0.00011 0.00015 2.11344 A65 2.08193 -0.00003 -0.00003 -0.00009 -0.00013 2.08181 A66 2.08797 -0.00001 -0.00001 -0.00001 -0.00002 2.08794 A67 2.07717 0.00003 0.00009 0.00009 0.00018 2.07735 A68 2.10279 -0.00002 0.00000 -0.00007 -0.00007 2.10273 A69 2.10322 -0.00001 -0.00009 -0.00002 -0.00012 2.10310 A70 2.10408 0.00011 0.00018 0.00066 0.00084 2.10492 A71 2.08065 -0.00018 -0.00010 -0.00075 -0.00085 2.07980 A72 2.09827 0.00006 -0.00008 0.00011 0.00003 2.09831 A73 2.12749 -0.00004 0.00008 -0.00016 -0.00008 2.12741 A74 2.08269 0.00000 0.00009 0.00009 0.00018 2.08287 A75 2.07293 0.00004 -0.00017 0.00007 -0.00010 2.07283 A76 2.03905 0.00002 0.00000 0.00013 0.00013 2.03918 A77 2.12450 -0.00001 -0.00003 -0.00010 -0.00013 2.12437 A78 2.11959 -0.00001 0.00003 -0.00003 0.00000 2.11959 A79 2.12283 -0.00001 -0.00006 -0.00004 -0.00010 2.12273 A80 2.24461 -0.00001 0.00000 -0.00004 -0.00004 2.24457 A81 1.91551 0.00002 0.00006 0.00007 0.00013 1.91564 A82 2.13242 -0.00004 0.00012 -0.00006 0.00006 2.13248 A83 1.91231 0.00003 -0.00005 0.00007 0.00002 1.91234 A84 2.23829 0.00000 -0.00008 -0.00001 -0.00009 2.23820 A85 2.04627 0.00000 -0.00005 0.00001 -0.00004 2.04624 A86 2.11478 0.00001 -0.00009 -0.00006 -0.00015 2.11463 A87 2.12148 -0.00001 0.00017 0.00003 0.00020 2.12168 A88 1.84160 -0.00003 0.00009 0.00010 0.00019 1.84179 A89 1.88601 0.00001 0.00005 0.00011 0.00016 1.88617 A90 1.91049 0.00000 -0.00001 0.00006 0.00006 1.91055 A91 1.91220 0.00000 0.00009 0.00002 0.00010 1.91230 A92 1.90880 0.00000 -0.00002 0.00002 0.00000 1.90880 A93 1.90980 -0.00002 -0.00008 -0.00014 -0.00023 1.90957 A94 1.93584 0.00000 -0.00003 -0.00006 -0.00009 1.93575 A95 1.84059 -0.00003 0.00006 0.00007 0.00014 1.84073 D1 0.78178 -0.00002 0.00391 -0.00148 0.00242 0.78420 D2 -2.79713 -0.00004 0.00471 0.00093 0.00564 -2.79149 D3 2.95089 0.00002 0.00406 -0.00114 0.00293 2.95382 D4 -0.62801 0.00000 0.00486 0.00128 0.00615 -0.62187 D5 -1.26890 0.00001 0.00397 -0.00137 0.00260 -1.26630 D6 1.43538 -0.00001 0.00477 0.00104 0.00582 1.44120 D7 -0.54246 0.00002 -0.00488 -0.00039 -0.00526 -0.54771 D8 2.62540 0.00000 -0.00492 -0.00088 -0.00579 2.61961 D9 -2.74787 0.00001 -0.00486 -0.00050 -0.00534 -2.75322 D10 0.41999 -0.00002 -0.00490 -0.00100 -0.00588 0.41411 D11 1.52595 0.00000 -0.00492 -0.00073 -0.00565 1.52030 D12 -1.58937 -0.00002 -0.00496 -0.00122 -0.00618 -1.59556 D13 0.84635 0.00003 0.00077 0.00143 0.00219 0.84854 D14 -1.30808 0.00002 0.00047 0.00187 0.00233 -1.30575 D15 2.97784 0.00003 0.00079 0.00162 0.00241 2.98025 D16 3.04343 0.00001 0.00024 0.00167 0.00189 3.04533 D17 0.88900 0.00000 -0.00006 0.00210 0.00204 0.89104 D18 -1.10826 0.00001 0.00027 0.00186 0.00212 -1.10614 D19 -1.23249 0.00002 0.00060 0.00189 0.00248 -1.23001 D20 2.89626 0.00001 0.00030 0.00232 0.00263 2.89889 D21 0.89900 0.00002 0.00062 0.00208 0.00270 0.90170 D22 -0.34159 0.00004 0.00307 0.00258 0.00566 -0.33593 D23 2.79360 0.00000 0.00080 0.00246 0.00326 2.79686 D24 -3.08041 0.00006 0.00238 0.00057 0.00297 -3.07745 D25 0.05477 0.00002 0.00011 0.00045 0.00057 0.05534 D26 0.04035 0.00000 -0.00730 -0.00295 -0.01026 0.03010 D27 2.21489 0.00004 -0.00609 -0.00229 -0.00838 2.20651 D28 -2.03198 -0.00004 -0.00656 -0.00288 -0.00945 -2.04142 D29 2.76216 0.00001 -0.00690 -0.00062 -0.00754 2.75462 D30 -1.34649 0.00005 -0.00569 0.00004 -0.00566 -1.35215 D31 0.68983 -0.00003 -0.00617 -0.00055 -0.00672 0.68310 D32 -0.32784 -0.00006 -0.00873 -0.00192 -0.01065 -0.33848 D33 -2.43659 -0.00001 -0.00809 -0.00174 -0.00983 -2.44642 D34 1.86041 -0.00001 -0.00766 -0.00217 -0.00983 1.85058 D35 2.81984 -0.00002 -0.00657 -0.00181 -0.00837 2.81147 D36 0.71109 0.00003 -0.00593 -0.00163 -0.00756 0.70353 D37 -1.27510 0.00003 -0.00550 -0.00206 -0.00756 -1.28266 D38 0.56733 0.00001 0.00786 -0.00005 0.00780 0.57513 D39 -2.76652 0.00004 0.00548 0.00133 0.00680 -2.75971 D40 2.64624 -0.00001 0.00714 -0.00004 0.00709 2.65332 D41 -0.68761 0.00002 0.00476 0.00134 0.00610 -0.68152 D42 -1.58911 -0.00002 0.00699 0.00024 0.00723 -1.58188 D43 1.36023 0.00001 0.00461 0.00161 0.00624 1.36646 D44 -0.11271 0.00003 -0.00097 0.00115 0.00018 -0.11253 D45 3.00169 0.00006 -0.00093 0.00165 0.00074 3.00242 D46 -3.05748 0.00002 0.00149 -0.00027 0.00123 -3.05625 D47 0.05691 0.00005 0.00154 0.00024 0.00178 0.05870 D48 -1.05412 0.00000 0.00107 0.00390 0.00498 -1.04914 D49 1.04483 0.00000 0.00091 0.00403 0.00494 1.04977 D50 3.14070 -0.00002 0.00103 0.00374 0.00478 -3.13771 D51 1.89872 0.00002 -0.00144 0.00524 0.00380 1.90252 D52 -2.28552 0.00002 -0.00161 0.00537 0.00376 -2.28176 D53 -0.18965 0.00000 -0.00148 0.00508 0.00359 -0.18606 D54 0.32887 0.00000 0.00518 0.00250 0.00768 0.33655 D55 -2.85770 -0.00001 0.00542 0.00212 0.00754 -2.85016 D56 -1.84686 0.00002 0.00449 0.00230 0.00678 -1.84008 D57 1.24975 0.00001 0.00473 0.00191 0.00664 1.25639 D58 2.36334 0.00003 0.00405 0.00209 0.00613 2.36947 D59 -0.82323 0.00002 0.00430 0.00170 0.00599 -0.81724 D60 -1.31874 -0.00004 -0.00670 -0.00610 -0.01279 -1.33153 D61 1.84370 -0.00006 -0.00689 -0.00770 -0.01458 1.82912 D62 0.83332 0.00002 -0.00623 -0.00578 -0.01202 0.82130 D63 -2.28743 0.00001 -0.00642 -0.00738 -0.01381 -2.30124 D64 2.93511 0.00004 -0.00586 -0.00539 -0.01124 2.92386 D65 -0.18564 0.00002 -0.00604 -0.00699 -0.01303 -0.19867 D66 -0.05308 -0.00001 -0.00019 -0.00017 -0.00036 -0.05344 D67 3.09170 -0.00001 0.00065 0.00051 0.00116 3.09286 D68 3.12836 0.00000 -0.00042 0.00017 -0.00025 3.12812 D69 -0.01004 0.00001 0.00043 0.00085 0.00128 -0.00877 D70 -3.08245 0.00000 -0.00095 -0.00062 -0.00158 -3.08403 D71 -0.11878 0.00011 0.00383 0.00649 0.01032 -0.10846 D72 0.02056 0.00000 -0.00076 -0.00095 -0.00171 0.01885 D73 2.98423 0.00010 0.00403 0.00615 0.01019 2.99442 D74 -0.54904 0.00000 -0.00290 -0.00183 -0.00472 -0.55377 D75 1.57504 0.00000 -0.00270 -0.00238 -0.00508 1.56995 D76 -2.62611 -0.00002 -0.00280 -0.00224 -0.00505 -2.63115 D77 2.58843 0.00000 -0.00399 -0.00271 -0.00670 2.58172 D78 -1.57068 -0.00001 -0.00379 -0.00327 -0.00706 -1.57774 D79 0.51136 -0.00003 -0.00390 -0.00313 -0.00702 0.50434 D80 -0.00380 -0.00001 0.00005 -0.00043 -0.00038 -0.00419 D81 3.13417 0.00000 -0.00013 0.00016 0.00003 3.13420 D82 3.14151 0.00000 0.00103 0.00037 0.00140 -3.14028 D83 -0.00371 0.00001 0.00086 0.00096 0.00182 -0.00189 D84 0.01606 0.00001 -0.00050 -0.00014 -0.00064 0.01542 D85 -3.13864 0.00001 -0.00033 0.00024 -0.00009 -3.13873 D86 -3.12258 -0.00001 -0.00036 -0.00062 -0.00098 -3.12356 D87 0.00591 0.00000 -0.00019 -0.00024 -0.00043 0.00547 D88 3.13899 -0.00001 0.00032 -0.00026 0.00007 3.13905 D89 0.00131 0.00000 0.00036 -0.00005 0.00031 0.00162 D90 -0.00658 0.00000 0.00013 0.00039 0.00052 -0.00605 D91 3.13893 0.00002 0.00017 0.00060 0.00077 3.13970 D92 -0.02243 0.00000 0.00077 0.00065 0.00142 -0.02101 D93 -2.98539 -0.00010 -0.00408 -0.00646 -0.01054 -2.99593 D94 3.13372 0.00000 0.00058 0.00023 0.00081 3.13453 D95 0.17075 -0.00010 -0.00426 -0.00688 -0.01114 0.15961 D96 -0.00063 0.00000 0.00008 -0.00005 0.00003 -0.00060 D97 3.14128 -0.00001 0.00006 -0.00017 -0.00010 3.14118 D98 3.12458 0.00000 0.00028 0.00042 0.00070 3.12528 D99 -0.01670 0.00000 0.00027 0.00031 0.00058 -0.01613 D100 -0.00390 0.00000 0.00010 0.00019 0.00029 -0.00361 D101 3.13900 0.00000 0.00006 0.00008 0.00014 3.13914 D102 3.13739 0.00001 0.00011 0.00030 0.00042 3.13780 D103 -0.00290 0.00001 0.00007 0.00019 0.00026 -0.00264 D104 0.00316 0.00000 -0.00016 -0.00003 -0.00020 0.00296 D105 -3.13915 -0.00001 -0.00013 -0.00029 -0.00042 -3.13957 D106 -3.13974 0.00000 -0.00012 0.00008 -0.00004 -3.13978 D107 0.00113 0.00000 -0.00009 -0.00018 -0.00027 0.00087 D108 0.00225 0.00000 0.00004 -0.00026 -0.00022 0.00203 D109 3.13993 -0.00001 0.00000 -0.00047 -0.00047 3.13946 D110 -3.13862 0.00000 0.00001 0.00000 0.00000 -3.13861 D111 -0.00094 -0.00001 -0.00003 -0.00021 -0.00024 -0.00118 D112 -3.12770 0.00000 -0.00039 -0.00109 -0.00148 -3.12918 D113 0.00107 0.00001 -0.00097 -0.00072 -0.00169 -0.00063 D114 -0.00716 0.00002 -0.00020 0.00052 0.00031 -0.00685 D115 3.12161 0.00003 -0.00078 0.00088 0.00010 3.12171 D116 3.12160 0.00001 0.00054 0.00143 0.00196 3.12357 D117 -0.05811 0.00000 0.00122 0.00118 0.00240 -0.05572 D118 0.00078 -0.00001 0.00035 -0.00017 0.00017 0.00096 D119 3.10425 -0.00001 0.00103 -0.00042 0.00061 3.10486 D120 0.00764 -0.00001 -0.00012 -0.00052 -0.00063 0.00701 D121 3.13934 -0.00001 -0.00030 -0.00019 -0.00049 3.13885 D122 -3.12119 -0.00002 0.00046 -0.00088 -0.00042 -3.12162 D123 0.01051 -0.00002 0.00027 -0.00056 -0.00028 0.01022 D124 -0.00202 0.00000 0.00029 0.00020 0.00048 -0.00154 D125 3.11369 0.00000 -0.00015 0.00019 0.00004 3.11373 D126 -3.13375 0.00000 0.00047 -0.00012 0.00034 -3.13341 D127 -0.01803 0.00000 0.00004 -0.00014 -0.00010 -0.01813 D128 -0.00427 0.00000 -0.00014 0.00013 -0.00001 -0.00428 D129 3.11907 0.00001 -0.00060 0.00018 -0.00042 3.11866 D130 -3.12437 0.00000 0.00022 0.00014 0.00036 -3.12401 D131 -0.00103 0.00001 -0.00024 0.00019 -0.00005 -0.00108 D132 3.03008 0.00000 0.00108 0.00088 0.00196 3.03204 D133 -0.13492 0.00000 0.00069 0.00087 0.00156 -0.13337 D134 0.00481 0.00000 -0.00019 -0.00014 -0.00033 0.00449 D135 -3.09850 0.00000 -0.00087 0.00011 -0.00075 -3.09925 D136 -3.11488 0.00000 0.00037 -0.00020 0.00016 -3.11472 D137 0.06499 0.00000 -0.00031 0.00005 -0.00027 0.06473 D138 0.13677 -0.00001 -0.00031 -0.00115 -0.00146 0.13531 D139 -3.02449 -0.00001 -0.00080 -0.00110 -0.00190 -3.02639 D140 -0.21922 0.00001 0.00074 0.00169 0.00243 -0.21679 D141 -2.29656 0.00000 0.00074 0.00156 0.00230 -2.29426 D142 1.86031 0.00000 0.00072 0.00159 0.00230 1.86261 D143 0.21855 -0.00001 -0.00088 -0.00158 -0.00245 0.21609 D144 2.29697 0.00000 -0.00087 -0.00142 -0.00229 2.29468 D145 -1.86249 -0.00001 -0.00096 -0.00158 -0.00254 -1.86504 Item Value Threshold Converged? Maximum Force 0.000346 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.055773 0.001800 NO RMS Displacement 0.012895 0.001200 NO Predicted change in Energy=-4.571266D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.391646 -0.535635 0.135689 2 7 0 -0.016246 0.157055 1.384889 3 6 0 0.462809 1.415278 1.624596 4 6 0 1.705352 1.839776 0.851542 5 7 0 2.487115 0.751222 0.294928 6 6 0 1.900492 -0.399799 -0.139816 7 8 0 2.502424 -1.281408 -0.742416 8 6 0 3.885353 1.016395 -0.014040 9 1 0 3.978267 1.823410 -0.753368 10 1 0 4.421841 1.311211 0.895199 11 1 0 4.320596 0.105192 -0.422998 12 1 0 2.324055 2.400786 1.558256 13 1 0 1.394669 2.555459 0.071801 14 8 0 -0.051862 2.206178 2.407521 15 6 0 -1.285452 -0.169372 2.107854 16 6 0 -1.990505 -1.282018 1.400682 17 6 0 -1.431287 -2.159980 0.514990 18 6 0 0.001878 -2.022650 0.115545 19 1 0 0.675661 -2.586682 0.774081 20 1 0 0.190930 -2.395471 -0.894284 21 6 0 -2.459574 -3.094788 0.137852 22 6 0 -3.633059 -2.717073 0.851569 23 7 0 -3.322180 -1.596653 1.602213 24 1 0 -3.918707 -1.175438 2.298138 25 6 0 -4.836653 -3.416323 0.727408 26 6 0 -4.858491 -4.512186 -0.129276 27 6 0 -3.710671 -4.900455 -0.848912 28 6 0 -2.515339 -4.202698 -0.724201 29 1 0 -1.635252 -4.511818 -1.282388 30 1 0 -3.764103 -5.760539 -1.510740 31 1 0 -5.778764 -5.077980 -0.245700 32 1 0 -5.724159 -3.116572 1.278801 33 6 0 -1.034846 -0.498145 3.586508 34 6 0 -0.504618 -1.737309 3.960520 35 6 0 -0.278194 -2.072134 5.305976 36 6 0 -0.612365 -1.120721 6.250148 37 6 0 -1.146419 0.112305 5.886557 38 6 0 -1.367862 0.457545 4.569239 39 1 0 -1.747805 1.434523 4.295150 40 8 0 -1.412859 0.851083 7.017575 41 6 0 -0.853530 0.105206 8.102801 42 8 0 -0.522055 -1.202455 7.619198 43 1 0 -1.592298 0.018850 8.904763 44 1 0 0.058255 0.604197 8.461260 45 1 0 0.130756 -3.034826 5.592971 46 1 0 -0.270814 -2.469186 3.193585 47 1 0 -1.899686 0.739335 2.079640 48 1 0 -0.128648 -0.057927 -0.711883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.485495 0.000000 3 C 2.455192 1.367508 0.000000 4 C 2.807285 2.465747 1.523721 0.000000 5 N 2.464213 2.794255 2.511335 1.451179 0.000000 6 C 1.539796 2.511712 2.911115 2.456943 1.363076 7 O 2.404710 3.596985 4.127335 3.594136 2.282083 8 C 3.825860 4.232959 3.815501 2.485878 1.456313 9 H 4.383989 4.827527 4.263770 2.782471 2.114722 10 H 4.497795 4.611776 4.027007 2.767778 2.101684 11 H 4.019880 4.698866 4.559769 3.387142 2.072300 12 H 3.792159 3.246751 2.107099 1.094061 2.084142 13 H 3.250384 3.076886 2.139989 1.103052 2.120966 14 O 3.588238 2.290404 1.226124 2.375525 3.609203 15 C 2.614620 1.496702 2.408541 3.815745 4.285610 16 C 2.798560 2.443129 3.652983 4.868933 5.040419 17 C 2.470921 2.850915 4.195389 5.094097 4.886450 18 C 1.537380 2.522434 3.782729 4.285073 3.728665 19 H 2.166796 2.894808 4.096873 4.545306 3.827866 20 H 2.135445 3.428256 4.576078 4.824801 4.072882 21 C 3.831283 4.254343 5.575969 6.496606 6.267870 22 C 4.633510 4.650417 5.869415 7.018797 7.056589 23 N 4.131459 3.748589 4.837186 6.135848 6.400735 24 H 4.864635 4.223596 5.134506 6.543256 6.982794 25 C 5.998634 6.036359 7.227282 8.392843 8.437597 26 C 6.591441 6.895059 8.156416 9.186591 9.046620 27 C 6.070428 6.649590 7.963960 8.812240 8.465363 28 C 4.757871 5.449879 6.778486 7.537155 7.113684 29 H 4.682872 5.615507 6.926968 7.487058 6.868873 30 H 6.876090 7.579514 8.898847 9.657128 9.205499 31 H 7.671526 7.954308 9.198784 10.250428 10.128999 32 H 6.735801 6.580893 7.676966 8.941229 9.129778 33 C 3.734225 2.512760 3.123020 4.522677 4.979922 34 C 4.108119 3.234347 4.041195 5.229269 5.346009 35 C 5.435199 4.518056 5.124811 6.251358 6.381918 36 C 6.223903 5.065453 5.383588 6.578852 6.969619 37 C 5.988151 4.641585 4.738318 6.038885 6.699037 38 C 4.872231 3.472354 3.597155 5.017616 5.763403 39 H 5.075420 3.619370 3.466848 4.893563 5.865425 40 O 7.248419 5.844601 5.737654 6.980023 7.772628 41 C 8.089253 6.770086 6.739152 7.882725 8.517048 42 O 7.568513 6.400837 6.614962 7.747107 8.155788 43 H 9.007783 7.684501 7.692484 8.890705 9.555482 44 H 8.409845 7.090876 6.896484 7.883362 8.521147 45 H 6.007990 5.283717 5.971740 6.980132 6.925015 46 H 3.678070 3.198957 4.253115 5.287490 5.136089 47 H 3.264153 2.090234 2.499069 3.964278 4.735964 48 H 1.103309 2.110760 2.824764 3.067431 2.917294 6 7 8 9 10 6 C 0.000000 7 O 1.225839 0.000000 8 C 2.441536 2.779015 0.000000 9 H 3.104231 3.437750 1.098414 0.000000 10 H 3.218075 3.617681 1.096107 1.782381 0.000000 11 H 2.488395 2.308774 1.089483 1.782865 1.789518 12 H 3.302443 4.345510 2.612720 2.900584 2.455102 13 H 3.005693 4.075735 2.929094 2.809230 3.374894 14 O 4.134214 5.348807 4.772965 5.136114 4.806464 15 C 3.905811 4.869155 5.713642 6.313835 6.019622 16 C 4.276833 4.977879 6.466053 7.064690 6.935309 17 C 3.824626 4.222208 6.215777 6.836622 6.815631 18 C 2.510695 2.745590 4.932946 5.599897 5.590935 19 H 2.667936 2.709348 4.889318 5.717449 5.407597 20 H 2.733959 2.570448 5.105332 5.671220 5.902740 21 C 5.133249 5.355805 7.561944 8.150383 8.206112 22 C 6.080526 6.499698 8.438873 9.006892 9.006130 23 N 5.634131 6.286706 7.835102 8.398935 8.302132 24 H 6.356754 7.105429 8.429333 8.981480 8.815690 25 C 7.432404 7.783334 9.811836 10.360999 10.396991 26 C 7.911744 8.062067 10.345689 10.891168 11.003910 27 C 7.227993 7.191063 9.664663 10.214659 10.380966 28 C 5.856887 5.806222 8.289278 8.858993 9.008336 29 H 5.542171 5.277071 7.914981 8.480953 8.679742 30 H 7.918625 7.740950 10.328656 10.864354 11.081871 31 H 8.992639 9.123527 11.427608 11.961879 12.090316 32 H 8.217581 8.667745 10.540188 11.075658 11.076719 33 C 4.744616 5.644942 6.282208 7.025343 6.347625 34 C 4.938244 5.600693 6.530839 7.415910 6.554362 35 C 6.099183 6.703740 7.428102 8.367101 7.279581 36 C 6.904044 7.656610 8.002298 8.876432 7.741640 37 C 6.772230 7.694139 7.807250 8.560309 7.573410 38 C 5.795893 6.798290 6.993928 7.666604 6.909990 39 H 6.028576 7.128660 7.104675 7.643734 7.045523 40 O 7.985691 8.949549 8.805793 9.507745 8.469884 41 C 8.705194 9.561537 9.443007 10.233778 9.012963 42 O 8.167943 8.892148 9.089271 9.975400 8.716236 43 H 9.704601 10.560563 10.514029 11.294562 10.099167 44 H 8.853269 9.707581 9.308453 10.087733 8.762764 45 H 6.552876 6.988305 7.870702 8.870277 7.705225 46 H 4.484250 4.959211 6.301735 7.215228 6.449418 47 H 4.545874 5.605887 6.158485 6.614491 6.456907 48 H 2.135778 2.901789 4.213473 4.517510 5.016393 11 12 13 14 15 11 H 0.000000 12 H 3.630605 0.000000 13 H 3.848335 1.759895 0.000000 14 O 5.616437 2.530633 2.769483 0.000000 15 C 6.156977 4.465010 4.330505 2.693471 0.000000 16 C 6.714175 5.674795 5.286923 4.115771 1.495049 17 C 6.252598 5.999298 5.515234 4.954576 2.553625 18 C 4.844488 5.200068 4.785484 4.810304 3.010175 19 H 4.686655 5.311024 5.239446 5.115557 3.386488 20 H 4.850728 5.793898 5.185944 5.668866 4.018464 21 C 7.518319 7.423071 6.839945 6.248897 3.717193 22 C 8.535241 7.885372 7.327052 6.283658 3.685144 23 N 8.087631 6.918195 6.467679 5.079865 2.537925 24 H 8.771015 7.232488 6.863537 5.138072 2.825315 25 C 9.878244 9.263088 8.655714 7.571626 5.005931 26 C 10.279206 10.110683 9.438964 8.641495 6.052386 27 C 9.473075 9.773459 9.083109 8.631076 6.083362 28 C 8.085707 8.499138 7.848215 7.546529 5.079456 29 H 7.584685 8.457509 7.807731 7.826495 5.520229 30 H 10.047505 10.634456 9.913284 9.622998 7.106271 31 H 11.353139 11.173266 10.479902 9.638254 7.058576 32 H 10.685176 9.761817 9.181857 7.860065 5.392164 33 C 6.717211 4.878507 5.251687 3.109603 1.535355 34 C 6.774417 5.558426 6.095678 4.262381 2.549608 35 C 7.662295 6.389376 7.183988 5.172642 3.855264 36 C 8.388554 6.560291 7.464212 5.113531 4.303105 37 C 8.348580 6.001294 6.799818 4.205479 3.791737 38 C 7.576617 5.145139 5.679769 3.076134 2.541305 39 H 7.800867 5.000429 5.382222 2.652323 2.751457 40 O 9.422897 6.794871 7.683157 4.994117 5.016267 41 C 9.973005 7.628748 8.692244 6.123150 6.016755 42 O 9.478297 7.603861 8.646326 6.245113 5.659059 43 H 11.044315 8.659250 9.663208 7.026486 6.806435 44 H 9.866438 7.484187 8.716448 6.263085 6.539857 45 H 7.975359 7.115853 7.958146 6.135843 4.728902 46 H 6.386560 5.755370 6.145440 4.746037 2.738147 47 H 6.734778 4.568616 4.264095 2.381930 1.097190 48 H 4.461595 4.149042 3.124811 3.855223 3.049841 16 17 18 19 20 16 C 0.000000 17 C 1.366745 0.000000 18 C 2.483889 1.494115 0.000000 19 H 3.033680 2.165278 1.098082 0.000000 20 H 3.356383 2.161735 1.092928 1.747847 0.000000 21 C 2.258518 1.439956 2.684907 3.239237 2.929082 22 C 2.249199 2.295962 3.773159 4.311389 4.215961 23 N 1.383101 2.252746 3.666199 4.201034 4.383212 24 H 2.129495 3.214996 4.566450 5.042080 5.345012 25 C 3.620652 3.635937 5.072286 5.574593 5.380392 26 C 4.582587 4.206385 5.466344 5.928781 5.528324 27 C 4.594859 3.816546 4.795306 5.218003 4.636755 28 C 3.649789 2.623636 3.434264 3.877994 3.258664 29 H 4.213867 2.967038 3.290953 3.643560 2.822143 30 H 5.628427 4.744433 5.549707 5.916526 5.229340 31 H 5.609885 5.290929 6.548386 6.993290 6.576759 32 H 4.161805 4.463992 5.944521 6.441523 6.342757 33 C 2.511091 3.514696 3.930203 3.898406 5.017956 34 C 2.994649 3.592916 3.888675 3.502555 4.948342 35 C 4.336775 4.928579 5.198217 4.659686 6.226384 36 C 5.044066 5.885807 6.230901 5.813378 7.301588 37 C 4.772808 5.839363 6.259489 6.061511 7.352364 38 C 3.667903 4.826219 5.278536 5.276981 6.357643 39 H 3.976989 5.225920 5.699345 5.868663 6.734818 40 O 6.035999 7.165923 7.609063 7.427070 8.701137 41 C 6.937975 7.939757 8.309979 7.955804 9.396373 42 O 6.390040 7.225878 7.566507 7.085636 8.626182 43 H 7.626406 8.669574 9.162940 8.834050 10.248423 44 H 7.589927 8.544157 8.749541 8.345995 9.825570 45 H 5.014715 5.384350 5.571652 4.870262 6.518963 46 H 2.753399 2.935502 3.122192 2.600696 4.114525 47 H 2.134267 3.327695 3.886152 4.404462 4.800199 48 H 3.070479 2.760564 2.135840 3.041317 2.366330 21 22 23 24 25 21 C 0.000000 22 C 1.424475 0.000000 23 N 2.265579 1.383999 0.000000 24 H 3.237253 2.133259 1.008751 0.000000 25 C 2.470114 1.397499 2.523908 2.886413 0.000000 26 C 2.799138 2.384569 3.722719 4.231952 1.391150 27 C 2.408190 2.768540 4.132075 4.880876 2.440341 28 C 1.404888 2.437095 3.585340 4.502030 2.848517 29 H 2.169000 3.430177 4.434505 5.400533 3.935525 30 H 3.394979 3.854915 5.217636 5.962768 3.413945 31 H 3.885509 3.373711 4.644267 5.016049 2.143739 32 H 3.458288 2.171364 2.860813 2.840194 1.086992 33 C 4.545947 4.376556 3.221187 3.230368 5.580677 34 C 4.503043 4.518037 3.676963 3.838648 5.660268 35 C 5.702082 5.613627 4.817654 4.806713 6.599218 36 C 6.683508 6.388864 5.401195 5.152987 7.322230 37 C 6.712483 6.288073 5.100008 4.713875 7.258503 38 C 5.783433 5.387985 4.103941 3.785676 6.465217 39 H 6.189055 5.713859 4.349551 3.938626 6.767605 40 O 7.999757 7.461947 6.242041 5.714819 8.336626 41 C 8.732683 8.262651 7.158785 6.688010 9.091912 42 O 7.956471 7.600869 6.648323 6.312816 8.426965 43 H 9.343749 8.746652 7.676561 7.105350 9.444331 44 H 9.449925 9.086475 7.957236 7.547675 9.996858 45 H 6.039183 6.062026 5.469667 5.541787 6.963792 46 H 3.810453 4.105018 3.550297 3.972748 5.275034 47 H 4.334111 4.057030 2.776376 2.791154 5.265339 48 H 3.921453 4.668655 4.233363 4.967253 5.959504 26 27 28 29 30 26 C 0.000000 27 C 1.409297 0.000000 28 C 2.437227 1.389689 0.000000 29 H 3.423293 2.155529 1.087052 0.000000 30 H 2.159748 1.086562 2.145909 2.478600 0.000000 31 H 1.086545 2.161571 3.412480 4.308590 2.474888 32 H 2.163285 3.429801 3.935507 5.022506 4.314386 33 C 6.673817 6.798038 5.873482 6.338471 7.818157 34 C 6.586545 6.588999 5.662840 6.038569 7.532949 35 C 7.514980 7.593677 6.775482 7.155432 8.498442 36 C 8.380255 8.618732 7.858845 8.323757 9.575634 37 C 8.447227 8.778934 8.012198 8.544896 9.801152 38 C 7.678460 7.972031 7.145284 7.681641 9.020682 39 H 8.038362 8.393221 7.586914 8.153562 9.462703 40 O 9.576770 10.012080 9.310815 9.884309 11.044187 41 C 10.253151 10.646739 9.961708 10.488554 11.631792 42 O 9.476172 9.775037 9.087736 9.561868 10.707137 43 H 10.621307 11.127499 10.554167 11.149298 12.107882 44 H 11.142220 11.453615 10.681869 11.134642 12.432260 45 H 7.734293 7.728841 6.947835 7.250576 8.547641 46 H 6.021796 5.838275 4.836528 5.105719 6.720621 47 H 6.419681 6.607822 5.715264 6.240814 7.656060 48 H 6.523133 6.024927 4.782842 4.736294 6.809883 31 32 33 34 35 31 H 0.000000 32 H 2.484795 0.000000 33 C 7.626628 5.845624 0.000000 34 C 7.527880 6.028067 1.398769 0.000000 35 C 8.373320 6.853285 2.450823 1.404858 0.000000 36 C 9.194978 7.404603 2.767863 2.373644 1.381419 37 C 9.273740 7.253465 2.382293 2.746379 2.421294 38 C 8.560475 6.525229 1.410674 2.435799 2.851217 39 H 8.903968 6.754422 2.178460 3.423158 3.934231 40 O 10.342634 8.201410 3.706148 4.107343 3.572428 41 C 10.991852 8.981639 4.560022 4.546987 3.590829 42 O 10.222979 8.421778 4.125723 3.697606 2.483305 43 H 11.279856 9.222713 5.372324 5.358422 4.364671 44 H 11.923467 9.943246 5.115978 5.104521 4.151116 45 H 8.554939 7.273154 3.437917 2.179941 1.084611 46 H 6.997999 5.815881 2.150148 1.085586 2.149395 47 H 7.368555 5.489622 2.133062 3.408473 4.576334 48 H 7.572455 6.680410 4.414879 4.979261 6.347758 36 37 38 39 40 36 C 0.000000 37 C 1.392036 0.000000 38 C 2.426346 1.379694 0.000000 39 H 3.411819 2.154647 1.083497 0.000000 40 O 2.262244 1.376948 2.480171 2.804317 0.000000 41 C 2.234587 2.235525 3.588139 4.130983 1.430698 42 O 1.374457 2.262845 3.573967 4.416493 2.317866 43 H 3.050553 3.052394 4.363439 4.824609 2.070335 44 H 2.883416 2.884838 4.147668 4.616034 2.075898 45 H 2.155901 3.409076 3.935803 5.018806 4.417300 46 H 3.358213 3.831824 3.414922 4.316699 5.191470 47 H 4.744485 3.931055 2.561316 2.326980 4.963133 48 H 7.059277 6.678642 5.449001 5.469868 7.887967 41 42 43 44 45 41 C 0.000000 42 O 1.433083 0.000000 43 H 1.093791 2.071155 0.000000 44 H 1.099471 2.076011 1.806557 0.000000 45 H 4.138583 2.808797 4.823051 4.634094 0.000000 46 H 5.573819 4.610182 6.368218 6.107567 2.497651 47 H 6.146139 6.029520 6.869926 6.676591 5.541703 48 H 8.845944 8.418529 9.727695 9.198908 6.977135 46 47 48 46 H 0.000000 47 H 3.766789 0.000000 48 H 4.592066 3.400707 0.000000 Stoichiometry C22H19N3O4 Framework group C1[X(C22H19N3O4)] Deg. of freedom 138 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 1.260198 2.065354 -0.113327 2 7 0 -0.003263 1.467766 -0.616566 3 6 0 -0.903672 2.275787 -1.254096 4 6 0 -0.774928 3.775306 -1.016197 5 7 0 -0.024057 4.149570 0.167881 6 6 0 1.023247 3.400807 0.615639 7 8 0 1.768980 3.752745 1.522670 8 6 0 -0.260688 5.474675 0.723715 9 1 0 -0.020273 6.256878 -0.009002 10 1 0 -1.312624 5.578231 1.013813 11 1 0 0.378963 5.594673 1.597454 12 1 0 -1.796748 4.156214 -0.928098 13 1 0 -0.349318 4.230320 -1.926440 14 8 0 -1.785687 1.863559 -1.999411 15 6 0 -0.126290 0.015558 -0.957260 16 6 0 1.167666 -0.675830 -0.669457 17 6 0 2.164170 -0.219483 0.147070 18 6 0 2.052544 1.118452 0.802699 19 1 0 1.563076 1.063915 1.784143 20 1 0 3.027921 1.578112 0.981149 21 6 0 3.185225 -1.234350 0.178135 22 6 0 2.727131 -2.296539 -0.653150 23 7 0 1.499851 -1.921185 -1.171169 24 1 0 0.880473 -2.518274 -1.697889 25 6 0 3.474639 -3.460321 -0.852767 26 6 0 4.702493 -3.555070 -0.205700 27 6 0 5.177349 -2.514200 0.617234 28 6 0 4.432292 -1.357605 0.813228 29 1 0 4.806974 -0.561537 1.451640 30 1 0 6.141929 -2.621101 1.105878 31 1 0 5.306338 -4.448490 -0.338941 32 1 0 3.111969 -4.262934 -1.489819 33 6 0 -1.304209 -0.646660 -0.228364 34 6 0 -1.208779 -0.974311 1.128137 35 6 0 -2.264099 -1.593952 1.818044 36 6 0 -3.404582 -1.875007 1.090978 37 6 0 -3.505074 -1.557960 -0.260742 38 6 0 -2.479729 -0.943347 -0.949564 39 1 0 -2.583007 -0.666074 -1.991879 40 8 0 -4.727203 -1.971429 -0.741813 41 6 0 -5.466664 -2.397275 0.406555 42 8 0 -4.556878 -2.496547 1.509352 43 1 0 -5.909131 -3.378457 0.211920 44 1 0 -6.244013 -1.655547 0.639802 45 1 0 -2.186114 -1.849052 2.869340 46 1 0 -0.290577 -0.756338 1.664692 47 1 0 -0.344297 -0.032478 -2.031501 48 1 0 1.907591 2.288091 -0.978521 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1773986 0.1407787 0.0893150 Standard basis: 6-31G(d) (6D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 888 primitive gaussians, 473 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2716.9807978694 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 473 RedAO= T EigKep= 3.45D-04 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-13362/179473/Gau-10091.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.000416 0.000511 -0.004752 Ang= -0.55 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1314.94021031 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0093 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 -0.000068046 -0.000215507 -0.000133920 2 7 -0.000063531 0.000082024 0.000157514 3 6 0.000029077 0.000008329 -0.000062441 4 6 0.000038382 0.000147568 0.000120455 5 7 0.000024228 -0.000097933 -0.000275594 6 6 0.000109630 0.000053734 0.000036225 7 8 -0.000021053 0.000018346 0.000054413 8 6 0.000012155 0.000028412 -0.000024283 9 1 -0.000031494 0.000004092 0.000040741 10 1 0.000038808 0.000006156 -0.000005588 11 1 -0.000034507 -0.000014728 0.000053098 12 1 0.000002046 -0.000058551 -0.000007923 13 1 -0.000012682 -0.000059587 -0.000015739 14 8 -0.000112337 -0.000008435 0.000111274 15 6 0.000047579 0.000017815 -0.000001303 16 6 -0.000102189 0.000069627 -0.000078830 17 6 -0.000209779 -0.000193551 -0.000101931 18 6 0.000123985 0.000116223 -0.000011763 19 1 -0.000018822 0.000021516 0.000033556 20 1 -0.000002393 -0.000001752 0.000014880 21 6 0.000137901 0.000160299 0.000013842 22 6 -0.000150348 -0.000063482 -0.000099374 23 7 0.000159392 -0.000139142 0.000307733 24 1 -0.000035896 0.000129623 -0.000158290 25 6 0.000023673 -0.000012079 0.000024380 26 6 -0.000038372 -0.000009382 0.000016574 27 6 0.000026380 0.000000601 -0.000012482 28 6 -0.000021782 -0.000014239 -0.000000427 29 1 -0.000006491 0.000003834 0.000013093 30 1 -0.000006534 0.000010309 0.000006863 31 1 0.000015333 0.000004168 -0.000005254 32 1 0.000020574 0.000011574 0.000012561 33 6 0.000006061 0.000021026 -0.000015504 34 6 0.000020782 -0.000055530 0.000066212 35 6 0.000012454 -0.000018433 -0.000102910 36 6 -0.000047867 0.000100128 0.000000802 37 6 0.000019413 -0.000075174 0.000114888 38 6 -0.000015499 -0.000021792 -0.000163010 39 1 0.000019496 0.000001334 0.000016109 40 8 0.000010191 0.000017479 -0.000010263 41 6 0.000011240 0.000022071 0.000022730 42 8 0.000019337 -0.000037266 0.000028154 43 1 0.000013988 -0.000006308 -0.000013355 44 1 -0.000013377 -0.000010105 -0.000002743 45 1 -0.000005473 0.000007065 0.000003862 46 1 0.000025277 0.000022203 -0.000006012 47 1 0.000032697 0.000015365 0.000023162 48 1 0.000018396 0.000012059 0.000015816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307733 RMS 0.000074580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000142672 RMS 0.000032692 Search for a local minimum. Step number 30 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 29 30 DE= -2.35D-06 DEPred=-4.57D-06 R= 5.14D-01 TightC=F SS= 1.41D+00 RLast= 6.15D-02 DXNew= 4.5551D+00 1.8440D-01 Trust test= 5.14D-01 RLast= 6.15D-02 DXMaxT set to 2.71D+00 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 -1 1 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00058 0.00159 0.00187 0.00548 0.00650 Eigenvalues --- 0.00946 0.01239 0.01348 0.01466 0.01737 Eigenvalues --- 0.01820 0.01873 0.02055 0.02286 0.02554 Eigenvalues --- 0.02685 0.02791 0.02804 0.02810 0.02817 Eigenvalues --- 0.02817 0.02820 0.02840 0.02857 0.02862 Eigenvalues --- 0.02865 0.02869 0.02872 0.02880 0.02964 Eigenvalues --- 0.03040 0.03123 0.03585 0.03809 0.04086 Eigenvalues --- 0.05073 0.05531 0.05901 0.06158 0.06427 Eigenvalues --- 0.06641 0.06802 0.07299 0.07513 0.07547 Eigenvalues --- 0.07780 0.08775 0.09798 0.09970 0.10813 Eigenvalues --- 0.11778 0.11879 0.12035 0.15640 0.15915 Eigenvalues --- 0.15945 0.15994 0.15998 0.16000 0.16001 Eigenvalues --- 0.16014 0.16038 0.16371 0.17281 0.18318 Eigenvalues --- 0.19256 0.19841 0.20630 0.21754 0.21886 Eigenvalues --- 0.22069 0.22413 0.22572 0.23351 0.23562 Eigenvalues --- 0.23810 0.24035 0.24403 0.24635 0.24897 Eigenvalues --- 0.25027 0.25079 0.26472 0.27467 0.27622 Eigenvalues --- 0.28429 0.29103 0.30402 0.31251 0.31353 Eigenvalues --- 0.31659 0.31763 0.31860 0.32086 0.32123 Eigenvalues --- 0.32150 0.32191 0.32245 0.32576 0.32732 Eigenvalues --- 0.32947 0.33251 0.33307 0.33325 0.33347 Eigenvalues --- 0.33372 0.33419 0.33698 0.34444 0.34783 Eigenvalues --- 0.36057 0.37246 0.37777 0.39510 0.40661 Eigenvalues --- 0.41821 0.43803 0.45731 0.48458 0.49576 Eigenvalues --- 0.49783 0.50567 0.51036 0.51475 0.52818 Eigenvalues --- 0.53105 0.53586 0.55410 0.55771 0.56202 Eigenvalues --- 0.56788 0.56925 0.57137 0.57611 0.61163 Eigenvalues --- 0.73997 1.00470 1.00650 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-8.77799417D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50027 -0.24087 -0.26790 -0.11411 0.12261 Iteration 1 RMS(Cart)= 0.01487833 RMS(Int)= 0.00005496 Iteration 2 RMS(Cart)= 0.00008952 RMS(Int)= 0.00001665 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80718 0.00009 -0.00014 0.00025 0.00008 2.80726 R2 2.90979 0.00007 0.00036 0.00009 0.00046 2.91026 R3 2.90523 -0.00006 -0.00018 -0.00022 -0.00039 2.90483 R4 2.08495 -0.00002 0.00004 -0.00004 0.00000 2.08495 R5 2.58422 -0.00003 -0.00087 0.00011 -0.00076 2.58345 R6 2.82836 -0.00013 0.00042 0.00001 0.00041 2.82877 R7 2.87942 0.00006 0.00008 0.00025 0.00033 2.87975 R8 2.31704 0.00011 0.00042 0.00006 0.00048 2.31751 R9 2.74233 0.00011 -0.00037 0.00046 0.00008 2.74241 R10 2.06747 -0.00003 -0.00026 -0.00006 -0.00032 2.06715 R11 2.08447 -0.00002 0.00029 -0.00010 0.00019 2.08466 R12 2.57584 -0.00004 0.00007 -0.00002 0.00006 2.57590 R13 2.75203 -0.00002 0.00006 -0.00002 0.00003 2.75207 R14 2.31650 -0.00005 -0.00012 -0.00004 -0.00016 2.31634 R15 2.07570 -0.00003 0.00000 -0.00008 -0.00009 2.07561 R16 2.07134 0.00002 0.00006 0.00004 0.00009 2.07144 R17 2.05882 -0.00002 0.00003 -0.00002 0.00001 2.05884 R18 2.82523 0.00004 -0.00010 0.00005 -0.00004 2.82519 R19 2.90140 -0.00005 -0.00027 0.00009 -0.00018 2.90122 R20 2.07339 -0.00001 -0.00016 -0.00005 -0.00021 2.07318 R21 2.58277 0.00004 0.00014 0.00014 0.00029 2.58306 R22 2.61368 -0.00006 -0.00027 -0.00018 -0.00044 2.61324 R23 2.82347 0.00013 0.00039 0.00023 0.00063 2.82410 R24 2.72112 -0.00012 -0.00026 -0.00022 -0.00049 2.72063 R25 2.07507 0.00000 0.00000 -0.00003 -0.00003 2.07504 R26 2.06534 -0.00001 0.00005 -0.00007 -0.00002 2.06531 R27 2.69187 0.00005 0.00039 0.00011 0.00051 2.69237 R28 2.65485 0.00000 0.00007 0.00006 0.00013 2.65498 R29 2.61538 0.00007 -0.00016 0.00000 -0.00015 2.61523 R30 2.64089 -0.00004 -0.00005 0.00000 -0.00005 2.64084 R31 1.90626 -0.00003 -0.00007 -0.00006 -0.00013 1.90613 R32 2.62889 0.00000 -0.00018 0.00001 -0.00017 2.62873 R33 2.05412 -0.00001 0.00003 -0.00002 0.00001 2.05413 R34 2.66319 0.00002 0.00009 0.00006 0.00014 2.66333 R35 2.05327 -0.00002 -0.00001 -0.00003 -0.00004 2.05323 R36 2.62613 0.00000 -0.00021 0.00001 -0.00020 2.62593 R37 2.05330 -0.00001 0.00002 -0.00002 -0.00001 2.05330 R38 2.05423 -0.00001 0.00002 -0.00001 0.00000 2.05423 R39 2.64329 0.00002 -0.00011 0.00010 -0.00001 2.64328 R40 2.66579 -0.00006 0.00008 0.00003 0.00012 2.66590 R41 2.65480 -0.00006 -0.00002 -0.00007 -0.00008 2.65472 R42 2.05146 -0.00001 0.00001 -0.00002 -0.00001 2.05146 R43 2.61050 0.00006 -0.00004 0.00008 0.00004 2.61055 R44 2.04962 -0.00001 0.00001 -0.00002 0.00000 2.04961 R45 2.63057 -0.00006 -0.00007 -0.00008 -0.00015 2.63042 R46 2.59735 0.00003 -0.00009 0.00000 -0.00010 2.59725 R47 2.60724 0.00009 -0.00007 0.00014 0.00007 2.60732 R48 2.60206 0.00000 0.00011 -0.00002 0.00010 2.60215 R49 2.04751 -0.00001 0.00000 -0.00009 -0.00009 2.04743 R50 2.70363 0.00001 -0.00014 0.00001 -0.00013 2.70349 R51 2.70813 0.00002 0.00016 0.00007 0.00024 2.70837 R52 2.06697 -0.00002 0.00007 0.00000 0.00007 2.06704 R53 2.07770 -0.00002 -0.00003 -0.00006 -0.00009 2.07760 A1 1.95885 -0.00005 -0.00080 -0.00043 -0.00125 1.95760 A2 1.97407 -0.00002 -0.00015 -0.00019 -0.00036 1.97371 A3 1.89086 0.00001 0.00022 -0.00009 0.00014 1.89099 A4 1.90860 0.00006 0.00069 0.00051 0.00124 1.90984 A5 1.86132 -0.00001 0.00024 -0.00002 0.00022 1.86153 A6 1.86416 0.00000 -0.00015 0.00025 0.00010 1.86426 A7 2.07174 0.00007 -0.00052 0.00019 -0.00037 2.07137 A8 2.13809 0.00000 0.00018 0.00017 0.00031 2.13840 A9 1.99661 -0.00006 0.00082 0.00045 0.00134 1.99795 A10 2.04100 -0.00003 -0.00074 -0.00020 -0.00104 2.03996 A11 2.16322 -0.00011 0.00102 -0.00039 0.00067 2.16389 A12 2.07893 0.00014 -0.00029 0.00060 0.00036 2.07929 A13 2.00967 0.00000 -0.00080 -0.00012 -0.00102 2.00865 A14 1.85073 0.00002 -0.00014 0.00011 0.00000 1.85073 A15 1.88569 -0.00001 0.00054 0.00001 0.00057 1.88626 A16 1.90473 -0.00002 -0.00014 -0.00012 -0.00023 1.90450 A17 1.94689 -0.00002 0.00093 -0.00043 0.00053 1.94741 A18 1.85793 0.00004 -0.00043 0.00065 0.00021 1.85813 A19 2.12223 0.00002 -0.00091 0.00005 -0.00093 2.12130 A20 2.05106 -0.00003 0.00018 0.00013 0.00034 2.05140 A21 2.09358 0.00002 0.00055 0.00009 0.00067 2.09425 A22 2.02544 0.00002 -0.00126 -0.00009 -0.00141 2.02403 A23 2.10096 -0.00001 0.00074 0.00005 0.00082 2.10178 A24 2.15647 0.00000 0.00053 0.00003 0.00058 2.15706 A25 1.93670 -0.00004 -0.00017 -0.00018 -0.00036 1.93635 A26 1.92082 0.00006 0.00020 0.00030 0.00049 1.92131 A27 1.88695 -0.00006 -0.00032 -0.00014 -0.00046 1.88649 A28 1.89581 -0.00001 -0.00013 -0.00003 -0.00016 1.89565 A29 1.90502 0.00006 0.00042 0.00028 0.00070 1.90572 A30 1.91856 -0.00001 0.00001 -0.00022 -0.00021 1.91835 A31 1.91107 0.00005 -0.00032 -0.00009 -0.00045 1.91061 A32 1.95356 -0.00008 -0.00011 -0.00049 -0.00059 1.95298 A33 1.85634 0.00000 -0.00085 -0.00028 -0.00111 1.85523 A34 1.95320 0.00001 0.00139 0.00041 0.00184 1.95504 A35 1.91793 0.00000 0.00005 0.00017 0.00022 1.91815 A36 1.86867 0.00002 -0.00028 0.00025 -0.00004 1.86863 A37 2.20388 0.00000 -0.00038 -0.00040 -0.00081 2.20307 A38 2.15848 -0.00002 0.00035 0.00043 0.00079 2.15927 A39 1.92010 0.00002 0.00002 -0.00008 -0.00004 1.92006 A40 2.10212 -0.00008 -0.00113 -0.00053 -0.00167 2.10045 A41 1.86980 0.00000 0.00000 0.00004 0.00003 1.86983 A42 2.31126 0.00008 0.00112 0.00049 0.00163 2.31289 A43 1.90560 0.00005 -0.00030 -0.00012 -0.00044 1.90516 A44 1.91071 -0.00002 -0.00004 -0.00016 -0.00019 1.91051 A45 1.87360 -0.00001 0.00017 0.00021 0.00039 1.87399 A46 1.96170 -0.00003 0.00021 -0.00028 -0.00007 1.96163 A47 1.96231 -0.00001 0.00022 0.00009 0.00032 1.96263 A48 1.84706 0.00002 -0.00027 0.00030 0.00003 1.84708 A49 1.85972 0.00003 -0.00002 0.00005 0.00002 1.85974 A50 2.34762 0.00001 0.00038 0.00006 0.00043 2.34805 A51 2.07585 -0.00004 -0.00035 -0.00011 -0.00046 2.07539 A52 1.87692 -0.00004 -0.00010 -0.00012 -0.00021 1.87671 A53 2.13212 0.00003 0.00012 0.00009 0.00020 2.13232 A54 2.27406 0.00001 -0.00001 0.00004 0.00002 2.27408 A55 1.89801 -0.00001 0.00013 0.00014 0.00024 1.89825 A56 2.18328 0.00000 0.00076 0.00045 0.00114 2.18441 A57 2.18877 0.00003 0.00057 0.00051 0.00100 2.18977 A58 2.05148 0.00000 0.00008 -0.00002 0.00006 2.05154 A59 2.11781 -0.00002 -0.00021 -0.00009 -0.00031 2.11751 A60 2.11389 0.00003 0.00013 0.00011 0.00024 2.11414 A61 2.11612 -0.00001 -0.00013 -0.00002 -0.00015 2.11597 A62 2.08229 0.00002 0.00019 0.00004 0.00023 2.08252 A63 2.08478 0.00000 -0.00006 -0.00002 -0.00008 2.08470 A64 2.11344 0.00001 0.00012 0.00003 0.00015 2.11359 A65 2.08181 -0.00001 -0.00009 -0.00003 -0.00012 2.08168 A66 2.08794 0.00000 -0.00003 0.00000 -0.00003 2.08791 A67 2.07735 0.00001 0.00016 0.00003 0.00020 2.07755 A68 2.10273 -0.00001 -0.00005 -0.00004 -0.00008 2.10264 A69 2.10310 0.00000 -0.00012 0.00001 -0.00011 2.10299 A70 2.10492 0.00002 0.00058 0.00020 0.00078 2.10569 A71 2.07980 -0.00003 -0.00055 -0.00013 -0.00068 2.07913 A72 2.09831 0.00001 -0.00001 -0.00005 -0.00007 2.09824 A73 2.12741 -0.00001 -0.00002 0.00002 0.00000 2.12741 A74 2.08287 -0.00001 0.00013 0.00001 0.00014 2.08302 A75 2.07283 0.00001 -0.00012 -0.00002 -0.00014 2.07269 A76 2.03918 0.00001 0.00008 0.00004 0.00012 2.03930 A77 2.12437 0.00000 -0.00009 0.00002 -0.00007 2.12430 A78 2.11959 -0.00001 0.00001 -0.00006 -0.00005 2.11954 A79 2.12273 0.00000 -0.00010 -0.00003 -0.00012 2.12261 A80 2.24457 -0.00001 -0.00002 -0.00006 -0.00008 2.24449 A81 1.91564 0.00002 0.00011 0.00009 0.00020 1.91584 A82 2.13248 -0.00002 0.00009 0.00001 0.00009 2.13257 A83 1.91234 0.00001 0.00001 0.00000 0.00001 1.91235 A84 2.23820 0.00000 -0.00010 -0.00001 -0.00010 2.23809 A85 2.04624 0.00000 -0.00004 0.00001 -0.00002 2.04621 A86 2.11463 0.00001 -0.00008 -0.00004 -0.00012 2.11451 A87 2.12168 -0.00002 0.00014 0.00001 0.00015 2.12183 A88 1.84179 -0.00001 0.00020 0.00012 0.00032 1.84211 A89 1.88617 0.00000 0.00013 0.00005 0.00018 1.88634 A90 1.91055 0.00000 0.00002 0.00003 0.00005 1.91060 A91 1.91230 0.00000 0.00012 0.00000 0.00012 1.91242 A92 1.90880 0.00000 -0.00002 -0.00008 -0.00009 1.90871 A93 1.90957 0.00000 -0.00018 0.00004 -0.00013 1.90943 A94 1.93575 0.00000 -0.00008 -0.00003 -0.00011 1.93564 A95 1.84073 -0.00002 0.00016 0.00004 0.00019 1.84092 D1 0.78420 -0.00001 0.00333 0.00052 0.00383 0.78803 D2 -2.79149 -0.00002 0.00479 0.00282 0.00760 -2.78389 D3 2.95382 0.00002 0.00350 0.00072 0.00422 2.95804 D4 -0.62187 0.00001 0.00496 0.00301 0.00799 -0.61388 D5 -1.26630 0.00002 0.00337 0.00086 0.00422 -1.26208 D6 1.44120 0.00001 0.00482 0.00315 0.00798 1.44918 D7 -0.54771 0.00001 -0.00503 -0.00216 -0.00717 -0.55488 D8 2.61961 0.00000 -0.00532 -0.00157 -0.00688 2.61273 D9 -2.75322 0.00002 -0.00477 -0.00199 -0.00673 -2.75994 D10 0.41411 0.00001 -0.00506 -0.00140 -0.00644 0.40767 D11 1.52030 -0.00001 -0.00506 -0.00252 -0.00757 1.51273 D12 -1.59556 -0.00001 -0.00535 -0.00193 -0.00729 -1.60284 D13 0.84854 0.00001 0.00190 0.00095 0.00284 0.85138 D14 -1.30575 0.00002 0.00186 0.00149 0.00335 -1.30240 D15 2.98025 0.00002 0.00210 0.00111 0.00320 2.98346 D16 3.04533 -0.00002 0.00127 0.00064 0.00189 3.04722 D17 0.89104 0.00000 0.00123 0.00118 0.00240 0.89344 D18 -1.10614 -0.00001 0.00147 0.00080 0.00226 -1.10388 D19 -1.23001 0.00000 0.00182 0.00100 0.00281 -1.22720 D20 2.89889 0.00001 0.00178 0.00154 0.00332 2.90221 D21 0.90170 0.00001 0.00202 0.00116 0.00318 0.90488 D22 -0.33593 0.00001 0.00337 0.00118 0.00455 -0.33138 D23 2.79686 0.00002 0.00094 0.00181 0.00275 2.79961 D24 -3.07745 0.00001 0.00214 -0.00088 0.00129 -3.07616 D25 0.05534 0.00001 -0.00028 -0.00024 -0.00051 0.05483 D26 0.03010 -0.00001 -0.00849 -0.00492 -0.01342 0.01667 D27 2.20651 -0.00001 -0.00701 -0.00479 -0.01180 2.19471 D28 -2.04142 -0.00004 -0.00791 -0.00492 -0.01283 -2.05425 D29 2.75462 0.00001 -0.00740 -0.00277 -0.01018 2.74444 D30 -1.35215 0.00001 -0.00591 -0.00264 -0.00856 -1.36071 D31 0.68310 -0.00001 -0.00681 -0.00277 -0.00958 0.67352 D32 -0.33848 0.00001 -0.00815 -0.00134 -0.00948 -0.34796 D33 -2.44642 0.00002 -0.00738 -0.00120 -0.00857 -2.45499 D34 1.85058 -0.00002 -0.00706 -0.00200 -0.00907 1.84151 D35 2.81147 0.00000 -0.00585 -0.00194 -0.00778 2.80369 D36 0.70353 0.00002 -0.00508 -0.00179 -0.00686 0.69667 D37 -1.28266 -0.00003 -0.00476 -0.00259 -0.00736 -1.29002 D38 0.57513 -0.00003 0.00642 -0.00043 0.00597 0.58109 D39 -2.75971 0.00000 0.00535 0.00115 0.00649 -2.75322 D40 2.65332 -0.00003 0.00560 -0.00045 0.00513 2.65846 D41 -0.68152 0.00001 0.00453 0.00113 0.00566 -0.67586 D42 -1.58188 -0.00001 0.00554 0.00001 0.00555 -1.57633 D43 1.36646 0.00003 0.00447 0.00160 0.00608 1.37255 D44 -0.11253 0.00005 0.00024 0.00219 0.00244 -0.11009 D45 3.00242 0.00005 0.00055 0.00158 0.00214 3.00457 D46 -3.05625 0.00001 0.00139 0.00056 0.00194 -3.05431 D47 0.05870 0.00002 0.00169 -0.00005 0.00165 0.06034 D48 -1.04914 -0.00002 0.00528 0.00003 0.00532 -1.04382 D49 1.04977 -0.00002 0.00514 0.00007 0.00521 1.05498 D50 -3.13771 -0.00003 0.00507 -0.00011 0.00496 -3.13275 D51 1.90252 0.00002 0.00407 0.00158 0.00565 1.90817 D52 -2.28176 0.00002 0.00393 0.00162 0.00554 -2.27621 D53 -0.18606 0.00000 0.00386 0.00144 0.00530 -0.18076 D54 0.33655 0.00000 0.00659 0.00358 0.01016 0.34671 D55 -2.85016 -0.00002 0.00645 0.00215 0.00859 -2.84157 D56 -1.84008 0.00005 0.00598 0.00397 0.00995 -1.83013 D57 1.25639 0.00003 0.00584 0.00255 0.00838 1.26477 D58 2.36947 0.00002 0.00541 0.00329 0.00868 2.37816 D59 -0.81724 0.00000 0.00527 0.00186 0.00712 -0.81012 D60 -1.33153 0.00000 -0.00797 -0.00382 -0.01178 -1.34331 D61 1.82912 -0.00001 -0.00908 -0.00486 -0.01392 1.81520 D62 0.82130 0.00002 -0.00743 -0.00399 -0.01144 0.80986 D63 -2.30124 0.00001 -0.00854 -0.00503 -0.01358 -2.31482 D64 2.92386 0.00003 -0.00672 -0.00337 -0.01010 2.91376 D65 -0.19867 0.00002 -0.00783 -0.00441 -0.01224 -0.21091 D66 -0.05344 0.00000 -0.00055 -0.00006 -0.00061 -0.05405 D67 3.09286 -0.00001 0.00081 -0.00037 0.00044 3.09331 D68 3.12812 0.00002 -0.00044 0.00119 0.00076 3.12887 D69 -0.00877 0.00001 0.00093 0.00088 0.00181 -0.00696 D70 -3.08403 0.00001 -0.00116 -0.00001 -0.00117 -3.08520 D71 -0.10846 0.00009 0.00764 0.00692 0.01456 -0.09390 D72 0.01885 -0.00001 -0.00129 -0.00124 -0.00253 0.01631 D73 2.99442 0.00007 0.00751 0.00568 0.01319 3.00762 D74 -0.55377 -0.00001 -0.00387 -0.00235 -0.00622 -0.55999 D75 1.56995 -0.00002 -0.00399 -0.00283 -0.00682 1.56313 D76 -2.63115 -0.00002 -0.00403 -0.00258 -0.00661 -2.63776 D77 2.58172 0.00001 -0.00564 -0.00195 -0.00759 2.57413 D78 -1.57774 0.00000 -0.00575 -0.00243 -0.00819 -1.58593 D79 0.50434 -0.00001 -0.00580 -0.00219 -0.00798 0.49636 D80 -0.00419 -0.00001 -0.00023 -0.00021 -0.00043 -0.00462 D81 3.13420 0.00000 0.00002 0.00013 0.00015 3.13435 D82 -3.14028 -0.00002 0.00137 -0.00056 0.00081 -3.13946 D83 -0.00189 -0.00001 0.00161 -0.00023 0.00139 -0.00050 D84 0.01542 0.00000 -0.00054 -0.00054 -0.00108 0.01434 D85 -3.13873 0.00001 -0.00014 0.00000 -0.00014 -3.13888 D86 -3.12356 -0.00001 -0.00075 -0.00081 -0.00155 -3.12511 D87 0.00547 0.00000 -0.00034 -0.00028 -0.00061 0.00486 D88 3.13905 -0.00001 0.00007 0.00005 0.00013 3.13918 D89 0.00162 0.00000 0.00029 -0.00010 0.00020 0.00182 D90 -0.00605 0.00000 0.00034 0.00042 0.00076 -0.00529 D91 3.13970 0.00001 0.00056 0.00027 0.00083 3.14053 D92 -0.02101 0.00001 0.00111 0.00108 0.00219 -0.01882 D93 -2.99593 -0.00007 -0.00774 -0.00587 -0.01361 -3.00954 D94 3.13453 0.00000 0.00066 0.00049 0.00115 3.13568 D95 0.15961 -0.00008 -0.00820 -0.00646 -0.01466 0.14495 D96 -0.00060 0.00000 0.00006 -0.00003 0.00004 -0.00056 D97 3.14118 -0.00001 -0.00003 -0.00019 -0.00023 3.14095 D98 3.12528 0.00001 0.00057 0.00064 0.00121 3.12649 D99 -0.01613 0.00000 0.00047 0.00047 0.00095 -0.01518 D100 -0.00361 0.00000 0.00020 0.00018 0.00038 -0.00322 D101 3.13914 0.00000 0.00010 0.00006 0.00016 3.13929 D102 3.13780 0.00001 0.00030 0.00035 0.00065 3.13845 D103 -0.00264 0.00000 0.00020 0.00022 0.00042 -0.00222 D104 0.00296 0.00000 -0.00019 -0.00004 -0.00023 0.00273 D105 -3.13957 0.00000 -0.00030 -0.00014 -0.00044 -3.14001 D106 -3.13978 0.00000 -0.00010 0.00009 0.00000 -3.13979 D107 0.00087 0.00000 -0.00020 -0.00001 -0.00021 0.00066 D108 0.00203 0.00000 -0.00009 -0.00027 -0.00036 0.00167 D109 3.13946 -0.00001 -0.00031 -0.00012 -0.00043 3.13903 D110 -3.13861 0.00000 0.00002 -0.00017 -0.00015 -3.13876 D111 -0.00118 0.00000 -0.00020 -0.00002 -0.00022 -0.00140 D112 -3.12918 -0.00001 -0.00088 -0.00104 -0.00193 -3.13111 D113 -0.00063 0.00001 -0.00112 -0.00063 -0.00174 -0.00237 D114 -0.00685 0.00001 0.00022 0.00001 0.00023 -0.00662 D115 3.12171 0.00002 -0.00001 0.00042 0.00041 3.12212 D116 3.12357 0.00001 0.00124 0.00111 0.00234 3.12591 D117 -0.05572 0.00000 0.00174 0.00063 0.00237 -0.05335 D118 0.00096 0.00000 0.00013 0.00007 0.00020 0.00116 D119 3.10486 -0.00001 0.00063 -0.00041 0.00023 3.10509 D120 0.00701 0.00000 -0.00048 -0.00004 -0.00052 0.00649 D121 3.13885 0.00000 -0.00037 0.00011 -0.00026 3.13859 D122 -3.12162 -0.00002 -0.00025 -0.00045 -0.00070 -3.12232 D123 0.01022 -0.00001 -0.00014 -0.00030 -0.00045 0.00978 D124 -0.00154 0.00000 0.00038 0.00000 0.00039 -0.00115 D125 3.11373 0.00001 0.00018 0.00031 0.00049 3.11422 D126 -3.13341 -0.00001 0.00028 -0.00015 0.00013 -3.13328 D127 -0.01813 0.00000 0.00008 0.00016 0.00023 -0.01790 D128 -0.00428 0.00000 -0.00004 0.00008 0.00004 -0.00424 D129 3.11866 0.00001 -0.00031 0.00036 0.00005 3.11871 D130 -3.12401 0.00000 0.00013 -0.00018 -0.00004 -3.12406 D131 -0.00108 0.00000 -0.00014 0.00011 -0.00003 -0.00111 D132 3.03204 -0.00001 0.00172 0.00037 0.00208 3.03412 D133 -0.13337 0.00000 0.00153 0.00065 0.00217 -0.13120 D134 0.00449 0.00000 -0.00022 -0.00011 -0.00033 0.00416 D135 -3.09925 0.00001 -0.00072 0.00037 -0.00035 -3.09961 D136 -3.11472 -0.00001 0.00010 -0.00045 -0.00036 -3.11507 D137 0.06473 0.00000 -0.00040 0.00003 -0.00038 0.06435 D138 0.13531 0.00000 -0.00130 -0.00081 -0.00211 0.13320 D139 -3.02639 0.00000 -0.00159 -0.00050 -0.00209 -3.02848 D140 -0.21679 0.00000 0.00225 0.00121 0.00345 -0.21334 D141 -2.29426 0.00001 0.00218 0.00125 0.00343 -2.29083 D142 1.86261 0.00000 0.00218 0.00128 0.00346 1.86607 D143 0.21609 0.00000 -0.00233 -0.00115 -0.00348 0.21262 D144 2.29468 0.00000 -0.00224 -0.00113 -0.00337 2.29131 D145 -1.86504 0.00000 -0.00245 -0.00120 -0.00365 -1.86869 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.061936 0.001800 NO RMS Displacement 0.014894 0.001200 NO Predicted change in Energy=-3.979037D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.393178 -0.542310 0.143599 2 7 0 -0.022541 0.157800 1.386117 3 6 0 0.449796 1.419662 1.617584 4 6 0 1.689689 1.844623 0.840197 5 7 0 2.481634 0.754508 0.301198 6 6 0 1.903719 -0.404846 -0.123041 7 8 0 2.513665 -1.291529 -0.709755 8 6 0 3.880266 1.024221 -0.002082 9 1 0 3.972968 1.826814 -0.746166 10 1 0 4.410969 1.327659 0.907775 11 1 0 4.321583 0.112076 -0.402353 12 1 0 2.302294 2.420757 1.539756 13 1 0 1.374183 2.546389 0.049675 14 8 0 -0.069137 2.214006 2.394580 15 6 0 -1.290582 -0.172190 2.109958 16 6 0 -1.994662 -1.283822 1.400277 17 6 0 -1.431526 -2.164911 0.519954 18 6 0 0.005122 -2.029643 0.131204 19 1 0 0.673761 -2.587828 0.799859 20 1 0 0.203101 -2.410165 -0.874019 21 6 0 -2.459594 -3.097082 0.136735 22 6 0 -3.637259 -2.715109 0.841785 23 7 0 -3.327901 -1.595566 1.594221 24 1 0 -3.931636 -1.164762 2.277854 25 6 0 -4.842062 -3.410809 0.709978 26 6 0 -4.861316 -4.507559 -0.145488 27 6 0 -3.709410 -4.900388 -0.856212 28 6 0 -2.512855 -4.206365 -0.723823 29 1 0 -1.629715 -4.519430 -1.274948 30 1 0 -3.760749 -5.761329 -1.517085 31 1 0 -5.782415 -5.070688 -0.267953 32 1 0 -5.732271 -3.107586 1.255092 33 6 0 -1.037042 -0.502220 3.587733 34 6 0 -0.516725 -1.745637 3.961532 35 6 0 -0.286180 -2.079769 5.306415 36 6 0 -0.605371 -1.123032 6.250425 37 6 0 -1.129343 0.114297 5.887089 38 6 0 -1.355186 0.458798 4.570283 39 1 0 -1.727377 1.438678 4.296104 40 8 0 -1.381802 0.858322 7.017939 41 6 0 -0.826156 0.108447 8.102206 42 8 0 -0.507646 -1.202728 7.619035 43 1 0 -1.563399 0.029396 8.906375 44 1 0 0.091030 0.599455 8.457747 45 1 0 0.114831 -3.045852 5.593208 46 1 0 -0.293969 -2.481388 3.195019 47 1 0 -1.905307 0.736115 2.083816 48 1 0 -0.122859 -0.070714 -0.709976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.485539 0.000000 3 C 2.454623 1.367104 0.000000 4 C 2.804219 2.464779 1.523895 0.000000 5 N 2.463376 2.793564 2.510710 1.451223 0.000000 6 C 1.540042 2.510897 2.910755 2.456369 1.363108 7 O 2.405412 3.595216 4.126332 3.593987 2.282393 8 C 3.825576 4.231984 3.814160 2.486186 1.456330 9 H 4.383986 4.826627 4.262139 2.780329 2.114448 10 H 4.497043 4.610140 4.025318 2.770773 2.102088 11 H 4.019782 4.698098 4.558581 3.387110 2.071983 12 H 3.791273 3.247990 2.107131 1.093891 2.083885 13 H 3.242107 3.072828 2.140641 1.103152 2.121450 14 O 3.588584 2.290667 1.226376 2.376135 3.608159 15 C 2.615073 1.496919 2.409427 3.815998 4.284856 16 C 2.798367 2.442894 3.651221 4.865727 5.039839 17 C 2.470632 2.851397 4.194440 5.091258 4.887093 18 C 1.537172 2.521998 3.782163 4.283734 3.730080 19 H 2.166460 2.892578 4.096195 4.547567 3.832529 20 H 2.135546 3.428348 4.575643 4.822002 4.072836 21 C 3.829519 4.253756 5.573010 6.490906 6.267178 22 C 4.631731 4.649310 5.865339 7.011956 7.054879 23 N 4.130385 3.747399 4.833543 6.130225 6.398863 24 H 4.862767 4.222012 5.129537 6.536249 6.980028 25 C 5.996399 6.034891 7.222254 8.384527 8.435252 26 C 6.589118 6.893847 8.151582 9.178097 9.044765 27 C 6.068253 6.648782 7.960006 8.804729 8.464423 28 C 4.756338 5.449720 6.775815 7.531401 7.113779 29 H 4.682077 5.616115 6.925598 7.482877 6.870359 30 H 6.873947 7.578844 8.895025 9.649589 9.204870 31 H 7.668997 7.952935 9.193494 10.241184 10.126763 32 H 6.733289 6.578824 7.671070 8.932077 9.126549 33 C 3.729503 2.512360 3.128227 4.526775 4.976119 34 C 4.105183 3.240379 4.055536 5.244136 5.351535 35 C 5.429546 4.521610 5.137621 6.265142 6.383268 36 C 6.215116 5.063765 5.389052 6.583680 6.960464 37 C 5.978033 4.635263 4.735645 6.034243 6.682156 38 C 4.863591 3.464889 3.591608 5.010520 5.747496 39 H 5.066001 3.607650 3.451798 4.876927 5.843212 40 O 7.236634 5.835730 5.730068 6.969314 7.749292 41 C 8.077728 6.764177 6.737779 7.879122 8.497917 42 O 7.558424 6.398096 6.618991 7.750308 8.143544 43 H 8.996737 7.677566 7.688450 8.884866 9.536097 44 H 8.397617 7.086318 6.898498 7.882462 8.501077 45 H 6.003618 5.289789 5.988205 6.999145 6.931800 46 H 3.680130 3.211092 4.273134 5.309845 5.152590 47 H 3.268310 2.089507 2.496221 3.962244 4.735326 48 H 1.103307 2.110897 2.822532 3.058903 2.913219 6 7 8 9 10 6 C 0.000000 7 O 1.225755 0.000000 8 C 2.442048 2.780485 0.000000 9 H 3.106506 3.443103 1.098368 0.000000 10 H 3.217213 3.616118 1.096157 1.782281 0.000000 11 H 2.488230 2.309365 1.089489 1.783274 1.789432 12 H 3.302694 4.345808 2.611048 2.892985 2.457799 13 H 3.003336 4.074895 2.932597 2.811554 3.382855 14 O 4.133880 5.347573 4.770468 5.133500 4.802869 15 C 3.904353 4.865799 5.712249 6.313353 6.016849 16 C 4.276736 4.977681 6.465945 7.063701 6.935019 17 C 3.825590 4.223685 6.217574 6.837067 6.817859 18 C 2.511828 2.746782 4.935645 5.602307 5.593391 19 H 2.670198 2.710088 4.896089 5.723987 5.413817 20 H 2.734479 2.572360 5.106547 5.672762 5.903581 21 C 5.133627 5.358160 7.562952 8.148750 8.208379 22 C 6.080349 6.501363 8.438476 9.003677 9.006792 23 N 5.633529 6.286863 7.833846 8.395998 8.300998 24 H 6.355560 7.105194 8.427074 8.976469 8.814099 25 C 7.432045 7.785481 9.810990 10.356534 10.397634 26 C 7.911919 8.065457 10.345840 10.887133 11.006107 27 C 7.228739 7.195275 9.666112 10.212066 10.384641 28 C 5.858210 5.810540 8.291679 8.858084 9.012596 29 H 5.544533 5.282649 7.919100 8.482009 8.685769 30 H 7.919689 7.745913 10.330733 10.862073 11.086509 31 H 8.992649 9.127002 11.427423 11.957078 12.092404 32 H 8.216593 8.669149 10.538177 11.070004 11.075980 33 C 4.735758 5.630181 6.276680 7.021915 6.341250 34 C 4.933560 5.586627 6.535739 7.421737 6.561460 35 C 6.089336 6.682421 7.427931 8.368720 7.281607 36 C 6.887118 7.628951 7.989085 8.866514 7.727449 37 C 6.752084 7.665912 7.785017 8.542036 7.547243 38 C 5.778723 6.775725 6.973965 7.650185 6.886031 39 H 6.009349 7.106271 7.077559 7.620306 7.012303 40 O 7.961397 8.917050 8.774826 9.481185 8.432709 41 C 8.681612 9.527067 9.416397 10.211664 8.981859 42 O 8.148070 8.860302 9.071632 9.961457 8.696933 43 H 9.681933 10.527927 10.487315 11.271807 10.067579 44 H 8.827479 9.668923 9.279409 10.064187 8.728930 45 H 6.546032 6.968457 7.877262 8.877824 7.716066 46 H 4.489029 4.954375 6.319413 7.231894 6.471226 47 H 4.547603 5.607379 6.156853 6.614571 6.452003 48 H 2.136155 2.905452 4.210108 4.514169 5.012800 11 12 13 14 15 11 H 0.000000 12 H 3.630334 0.000000 13 H 3.849334 1.759975 0.000000 14 O 5.614211 2.529260 2.773487 0.000000 15 C 6.155397 4.467355 4.328558 2.695713 0.000000 16 C 6.715128 5.675138 5.276718 4.114740 1.495025 17 C 6.255684 6.000814 5.503591 4.954316 2.553217 18 C 4.848038 5.202603 4.777137 4.810087 3.007399 19 H 4.694827 5.318411 5.235796 5.113966 3.377915 20 H 4.852428 5.794025 5.176106 5.669287 4.017927 21 C 7.521547 7.422304 6.823064 6.246584 3.716880 22 C 8.537213 7.883056 7.309264 6.280035 3.685321 23 N 8.088074 6.916134 6.453759 5.076707 2.538238 24 H 8.770943 7.229289 6.847565 5.133089 2.826403 25 C 9.880303 9.259456 8.635156 7.566852 5.006157 26 C 10.282637 10.107370 9.416885 8.636919 6.052488 27 C 9.477744 9.771408 9.061900 8.627505 6.083153 28 C 8.090848 8.498718 7.829882 7.544360 5.079256 29 H 7.591456 8.458691 7.791266 7.825599 5.520063 30 H 10.053040 10.632559 9.891433 9.619517 7.106029 31 H 11.356490 11.169247 10.456464 9.633140 7.058775 32 H 10.686127 9.756938 9.160903 7.854226 5.392212 33 C 6.709173 4.887655 5.256033 3.120632 1.535260 34 C 6.775235 5.583074 6.107344 4.281875 2.550081 35 C 7.656741 6.414254 7.196628 5.192532 3.855518 36 C 8.370174 6.572926 7.472120 5.127466 4.303148 37 C 8.322841 5.999600 6.801332 4.210752 3.791410 38 C 7.554669 5.139119 5.678326 3.077070 2.540771 39 H 7.773370 4.979978 5.373905 2.639448 2.750440 40 O 9.388621 6.784118 7.681258 4.993637 5.015830 41 C 9.941165 7.628875 8.696454 6.130535 6.016767 42 O 9.454778 7.614660 8.654038 6.257899 5.659057 43 H 11.013276 8.656169 9.664666 7.029140 6.804876 44 H 9.830386 7.487685 8.725405 6.276497 6.542072 45 H 7.975965 7.148376 7.974326 6.158829 4.729286 46 H 6.400817 5.788912 6.160719 4.768436 2.739158 47 H 6.733841 4.564858 4.262614 2.377448 1.097082 48 H 4.458824 4.141267 3.109250 3.855010 3.053834 16 17 18 19 20 16 C 0.000000 17 C 1.366898 0.000000 18 C 2.483129 1.494450 0.000000 19 H 3.030085 2.165511 1.098066 0.000000 20 H 3.357266 2.162248 1.092916 1.747842 0.000000 21 C 2.258455 1.439696 2.685942 3.242991 2.929748 22 C 2.249138 2.295985 3.773821 4.313102 4.217267 23 N 1.382869 2.252652 3.665772 4.198678 4.384491 24 H 2.129832 3.215752 4.566639 5.041752 5.346156 25 C 3.620536 3.635949 5.073243 5.577605 5.381822 26 C 4.582530 4.206456 5.467984 5.934317 5.529750 27 C 4.594743 3.816467 4.797282 5.225198 4.637809 28 C 3.649875 2.623698 3.436481 3.885331 3.259650 29 H 4.214164 2.967273 3.293781 3.652658 2.822934 30 H 5.628334 4.744368 5.551948 5.924881 5.230292 31 H 5.609850 5.290989 6.550027 6.999072 6.578153 32 H 4.161360 4.463795 5.944978 6.443184 6.344143 33 C 2.512549 3.511613 3.920041 3.879284 5.008537 34 C 2.992924 3.585681 3.876131 3.481769 4.933791 35 C 4.337091 4.922324 5.183645 4.635586 6.208568 36 C 5.047764 5.882716 6.216069 5.787096 7.284782 37 C 4.778598 5.838857 6.246095 6.035940 7.338999 38 C 3.673498 4.826473 5.267655 5.254964 6.348199 39 H 3.983624 5.228068 5.690096 5.848243 6.728336 40 O 6.043385 7.167023 7.595460 7.400392 8.687803 41 C 6.944039 7.938840 8.294536 7.927416 9.379520 42 O 6.394587 7.223317 7.550784 7.058001 8.607847 43 H 7.632302 8.669742 9.148963 8.807403 10.233674 44 H 7.596362 8.542157 8.732173 8.315142 9.805724 45 H 5.013519 5.376354 5.556816 4.847512 6.498993 46 H 2.747293 2.924067 3.111349 2.585463 4.099905 47 H 2.134327 3.329578 3.887396 4.398720 4.805544 48 H 3.070576 2.758803 2.135734 3.041392 2.367739 21 22 23 24 25 21 C 0.000000 22 C 1.424743 0.000000 23 N 2.265563 1.383922 0.000000 24 H 3.238080 2.133665 1.008683 0.000000 25 C 2.470462 1.397470 2.523822 2.886492 0.000000 26 C 2.799529 2.384513 3.722587 4.232161 1.391062 27 C 2.408297 2.768365 4.131830 4.881255 2.440225 28 C 1.404957 2.437059 3.585234 4.502705 2.848490 29 H 2.169013 3.430213 4.434518 5.401392 3.935498 30 H 3.395046 3.854734 5.217391 5.963153 3.413795 31 H 3.885875 3.373717 4.644222 5.016250 2.143784 32 H 3.458503 2.171160 2.860456 2.839523 1.086998 33 C 4.546026 4.381579 3.227620 3.245524 5.587445 34 C 4.497801 4.517790 3.678232 3.851468 5.661620 35 C 5.699496 5.618390 4.823578 4.826880 6.607190 36 C 6.686721 6.401597 5.414397 5.181419 7.340302 37 C 6.719308 6.304782 5.117226 4.745042 7.281012 38 C 5.789676 5.402151 4.119339 3.811728 6.483372 39 H 6.197549 5.730088 4.366748 3.963583 6.788158 40 O 8.009858 7.483406 6.263033 5.750037 8.365958 41 C 8.740268 8.281817 7.177483 6.722214 9.119085 42 O 7.961375 7.616619 6.663823 6.344554 8.449725 43 H 9.353321 8.767600 7.695554 7.139457 9.474469 44 H 9.455650 9.104358 7.975913 7.581911 10.022252 45 H 6.033522 6.063298 5.472443 5.559134 6.967777 46 H 3.797646 4.095109 3.542877 3.975842 5.265397 47 H 4.334947 4.056260 2.774926 2.785138 5.263928 48 H 3.916140 4.663881 4.231641 4.962947 5.953434 26 27 28 29 30 26 C 0.000000 27 C 1.409372 0.000000 28 C 2.437305 1.389582 0.000000 29 H 3.423312 2.155366 1.087053 0.000000 30 H 2.159737 1.086558 2.145791 2.478357 0.000000 31 H 1.086524 2.161573 3.412461 4.308461 2.474762 32 H 2.163357 3.429826 3.935486 5.022486 4.314419 33 C 6.678679 6.799565 5.872668 6.335211 7.818950 34 C 6.585688 6.584553 5.656171 6.029377 7.527597 35 C 7.519926 7.592916 6.770840 7.146423 8.496274 36 C 8.394987 8.625994 7.860381 8.319618 9.581463 37 C 8.466473 8.790673 8.017880 8.544973 9.811681 38 C 7.693903 7.981860 7.150629 7.682762 9.029549 39 H 8.056491 8.405865 7.594943 8.157524 9.474591 40 O 9.602832 10.029095 9.320151 9.887044 11.060100 41 C 10.276892 10.660903 9.968017 10.487801 11.644608 42 O 9.495482 9.785387 9.090984 9.558372 10.715980 43 H 10.648777 11.145234 10.563326 11.151481 12.124742 44 H 11.163466 11.464791 10.685380 11.130556 12.441585 45 H 7.735067 7.723933 6.939482 7.237847 8.541089 46 H 6.010409 5.824884 4.822481 5.091015 6.706751 47 H 6.419027 6.608231 5.716648 6.243236 7.656758 48 H 6.515920 6.017514 4.776597 4.730843 6.802115 31 32 33 34 35 31 H 0.000000 32 H 2.485145 0.000000 33 C 7.632547 5.854428 0.000000 34 C 7.528080 6.031719 1.398764 0.000000 35 C 8.380201 6.865095 2.450779 1.404815 0.000000 36 C 9.212764 7.428116 2.767973 2.373716 1.381443 37 C 9.296219 7.281681 2.382362 2.746348 2.421163 38 C 8.578117 6.547401 1.410736 2.435801 2.851137 39 H 8.924449 6.779045 2.178403 3.423081 3.934113 40 O 10.373175 8.238046 3.706244 4.107382 3.572406 41 C 11.020323 9.016419 4.560467 4.547369 3.591144 42 O 10.246408 8.451329 4.125817 3.697589 2.483236 43 H 11.312791 9.260792 5.370997 5.357027 4.363436 44 H 11.949297 9.976533 5.118912 5.107325 4.153483 45 H 8.557492 7.280910 3.437848 2.179859 1.084609 46 H 6.987108 5.807802 2.150229 1.085583 2.149268 47 H 7.367614 5.486937 2.132868 3.407796 4.575579 48 H 7.564766 6.674547 4.415000 4.978301 6.345071 36 37 38 39 40 36 C 0.000000 37 C 1.391956 0.000000 38 C 2.426373 1.379734 0.000000 39 H 3.411836 2.154731 1.083451 0.000000 40 O 2.262230 1.377000 2.480191 2.804393 0.000000 41 C 2.234811 2.235777 3.588468 4.131360 1.430626 42 O 1.374407 2.262896 3.574057 4.416633 2.318058 43 H 3.049586 3.051507 4.362274 4.823646 2.070335 44 H 2.885169 2.886688 4.150144 4.618460 2.075884 45 H 2.155890 3.408941 3.935720 5.018687 4.417278 46 H 3.358216 3.831798 3.415000 4.316708 5.191509 47 H 4.744143 3.931115 2.561651 2.327976 4.963321 48 H 7.056016 6.675965 5.447948 5.469330 7.884713 41 42 43 44 45 41 C 0.000000 42 O 1.433208 0.000000 43 H 1.093830 2.071228 0.000000 44 H 1.099421 2.075985 1.806480 0.000000 45 H 4.138857 2.808658 4.821896 4.636207 0.000000 46 H 5.574133 4.610049 6.366716 6.110329 2.497408 47 H 6.146508 6.029197 6.867580 6.680646 5.540764 48 H 8.842018 8.414389 9.724164 9.194673 6.974099 46 47 48 46 H 0.000000 47 H 3.766100 0.000000 48 H 4.592342 3.410772 0.000000 Stoichiometry C22H19N3O4 Framework group C1[X(C22H19N3O4)] Deg. of freedom 138 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 1.232464 2.074229 -0.102485 2 7 0 -0.018615 1.462893 -0.620071 3 6 0 -0.920268 2.261389 -1.266911 4 6 0 -0.805337 3.762424 -1.030388 5 7 0 -0.077807 4.142845 0.166286 6 6 0 0.969983 3.403829 0.628948 7 8 0 1.696734 3.759772 1.549607 8 6 0 -0.337848 5.464104 0.720858 9 1 0 -0.099423 6.249942 -0.008542 10 1 0 -1.394187 5.554157 0.999423 11 1 0 0.290364 5.590769 1.601932 12 1 0 -1.830803 4.136758 -0.960455 13 1 0 -0.366904 4.218714 -1.934003 14 8 0 -1.791568 1.840671 -2.020455 15 6 0 -0.123480 0.008525 -0.958574 16 6 0 1.179455 -0.665453 -0.670104 17 6 0 2.165034 -0.199183 0.154296 18 6 0 2.027578 1.133270 0.816911 19 1 0 1.527501 1.065872 1.792170 20 1 0 2.994292 1.605307 1.009554 21 6 0 3.201784 -1.197711 0.182834 22 6 0 2.764073 -2.261527 -0.657760 23 7 0 1.532581 -1.902578 -1.177203 24 1 0 0.929153 -2.501665 -1.719800 25 6 0 3.530715 -3.411885 -0.862356 26 6 0 4.757239 -3.491800 -0.210966 27 6 0 5.211928 -2.449418 0.621516 28 6 0 4.447879 -1.306302 0.822645 29 1 0 4.807144 -0.509326 1.468743 30 1 0 6.175931 -2.544667 1.113691 31 1 0 5.375881 -4.374444 -0.347913 32 1 0 3.182991 -4.215591 -1.506335 33 6 0 -1.294172 -0.666054 -0.229571 34 6 0 -1.192100 -1.003004 1.124159 35 6 0 -2.242122 -1.631929 1.813660 36 6 0 -3.384591 -1.912012 1.089297 37 6 0 -3.491713 -1.585599 -0.259600 38 6 0 -2.471456 -0.962257 -0.948210 39 1 0 -2.579794 -0.678126 -1.988114 40 8 0 -4.714325 -2.000049 -0.738747 41 6 0 -5.446848 -2.439647 0.408796 42 8 0 -4.532789 -2.540726 1.508052 43 1 0 -5.883054 -3.422503 0.208345 44 1 0 -6.228655 -1.705334 0.650223 45 1 0 -2.158829 -1.894406 2.862729 46 1 0 -0.272846 -0.784966 1.658877 47 1 0 -0.340668 -0.042676 -2.032723 48 1 0 1.885186 2.308777 -0.960523 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1777922 0.1404207 0.0894116 Standard basis: 6-31G(d) (6D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 888 primitive gaussians, 473 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2717.0542865203 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 473 RedAO= T EigKep= 3.45D-04 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-13362/179473/Gau-10091.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.000412 0.000708 -0.005802 Ang= -0.67 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1314.94021281 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0093 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 0.000055242 -0.000199693 -0.000059299 2 7 -0.000209719 -0.000057899 0.000076781 3 6 -0.000051144 0.000380801 -0.000052838 4 6 0.000017732 0.000168020 0.000217278 5 7 -0.000000817 -0.000070428 -0.000353181 6 6 0.000014180 0.000049839 0.000116524 7 8 0.000017455 0.000003010 0.000013219 8 6 -0.000024517 -0.000023828 0.000023909 9 1 -0.000014737 -0.000022737 0.000004405 10 1 0.000018186 -0.000006301 -0.000008800 11 1 0.000008770 0.000005827 0.000026722 12 1 0.000032172 -0.000021647 0.000026757 13 1 -0.000007354 -0.000109602 -0.000009262 14 8 -0.000007335 -0.000205011 0.000033382 15 6 0.000110412 0.000025581 -0.000045417 16 6 -0.000123822 0.000078265 -0.000012867 17 6 -0.000068850 0.000019069 -0.000097539 18 6 0.000089592 -0.000024678 -0.000039271 19 1 -0.000014036 0.000026496 0.000034234 20 1 -0.000018612 0.000013244 0.000003803 21 6 -0.000027956 0.000045132 0.000062907 22 6 0.000010562 -0.000034470 -0.000098084 23 7 0.000120572 -0.000135545 0.000203086 24 1 -0.000027322 0.000090454 -0.000111617 25 6 -0.000020973 0.000004144 0.000043407 26 6 0.000014231 -0.000029358 -0.000023418 27 6 -0.000050203 -0.000029356 -0.000006355 28 6 0.000066034 0.000027362 0.000000871 29 1 -0.000005196 0.000011730 0.000003094 30 1 -0.000001193 0.000010112 0.000002836 31 1 0.000000405 0.000007482 0.000005165 32 1 0.000005269 -0.000001750 -0.000003124 33 6 0.000000712 0.000045438 0.000022409 34 6 0.000031801 -0.000063228 0.000030110 35 6 0.000029451 -0.000015899 -0.000051631 36 6 -0.000033569 0.000034930 -0.000018610 37 6 -0.000000831 -0.000010778 0.000109400 38 6 -0.000016084 -0.000023933 -0.000087757 39 1 0.000014684 0.000004244 0.000013182 40 8 -0.000000573 -0.000001020 -0.000052971 41 6 0.000036535 -0.000027487 0.000034442 42 8 -0.000007087 0.000002640 0.000028596 43 1 0.000010750 -0.000002228 -0.000006675 44 1 -0.000007832 -0.000000286 -0.000007857 45 1 0.000000817 0.000006515 0.000004621 46 1 -0.000005947 0.000009943 0.000002881 47 1 0.000013259 0.000022387 -0.000002476 48 1 0.000026888 0.000024497 0.000005028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380801 RMS 0.000073085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000199608 RMS 0.000032246 Search for a local minimum. Step number 31 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 29 30 31 DE= -2.51D-06 DEPred=-3.98D-06 R= 6.30D-01 TightC=F SS= 1.41D+00 RLast= 6.96D-02 DXNew= 4.5551D+00 2.0866D-01 Trust test= 6.30D-01 RLast= 6.96D-02 DXMaxT set to 2.71D+00 ITU= 1 1 1 1 0 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 -1 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00029 0.00153 0.00172 0.00537 0.00657 Eigenvalues --- 0.00963 0.01204 0.01347 0.01441 0.01726 Eigenvalues --- 0.01745 0.01892 0.02025 0.02294 0.02553 Eigenvalues --- 0.02672 0.02784 0.02810 0.02810 0.02817 Eigenvalues --- 0.02818 0.02820 0.02839 0.02857 0.02864 Eigenvalues --- 0.02865 0.02869 0.02877 0.02879 0.03038 Eigenvalues --- 0.03046 0.03132 0.03570 0.03818 0.04093 Eigenvalues --- 0.05135 0.05558 0.05918 0.06182 0.06439 Eigenvalues --- 0.06663 0.06757 0.07355 0.07527 0.07547 Eigenvalues --- 0.07776 0.08775 0.09803 0.09970 0.10785 Eigenvalues --- 0.11784 0.11875 0.12039 0.15691 0.15889 Eigenvalues --- 0.15987 0.15994 0.15997 0.16001 0.16003 Eigenvalues --- 0.16031 0.16038 0.16416 0.17304 0.18212 Eigenvalues --- 0.19249 0.19893 0.20587 0.21737 0.21999 Eigenvalues --- 0.22268 0.22466 0.22632 0.23344 0.23566 Eigenvalues --- 0.23815 0.24147 0.24521 0.24649 0.24899 Eigenvalues --- 0.25043 0.25320 0.26813 0.27386 0.27774 Eigenvalues --- 0.28418 0.29625 0.30462 0.31304 0.31575 Eigenvalues --- 0.31669 0.31763 0.31886 0.32103 0.32118 Eigenvalues --- 0.32139 0.32192 0.32248 0.32631 0.32874 Eigenvalues --- 0.32977 0.33255 0.33307 0.33326 0.33352 Eigenvalues --- 0.33371 0.33414 0.33805 0.34455 0.34885 Eigenvalues --- 0.35719 0.37255 0.37772 0.39527 0.39629 Eigenvalues --- 0.42158 0.43613 0.45929 0.48491 0.49718 Eigenvalues --- 0.50407 0.50571 0.51172 0.51676 0.52549 Eigenvalues --- 0.53104 0.53307 0.55370 0.55906 0.56417 Eigenvalues --- 0.56782 0.56976 0.57081 0.58064 0.61176 Eigenvalues --- 0.73924 1.00526 1.02602 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-8.04920037D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50280 -0.24754 -0.14317 -0.10446 -0.00762 Iteration 1 RMS(Cart)= 0.02217533 RMS(Int)= 0.00011580 Iteration 2 RMS(Cart)= 0.00019368 RMS(Int)= 0.00002373 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80726 0.00008 -0.00005 0.00024 0.00015 2.80742 R2 2.91026 -0.00002 0.00039 -0.00005 0.00034 2.91060 R3 2.90483 -0.00006 -0.00027 -0.00028 -0.00053 2.90430 R4 2.08495 -0.00001 0.00002 -0.00002 0.00000 2.08495 R5 2.58345 0.00012 -0.00086 0.00005 -0.00081 2.58264 R6 2.82877 -0.00014 0.00054 -0.00008 0.00044 2.82921 R7 2.87975 0.00004 0.00022 0.00025 0.00047 2.88022 R8 2.31751 -0.00011 0.00044 0.00003 0.00047 2.31799 R9 2.74241 0.00017 -0.00013 0.00049 0.00036 2.74277 R10 2.06715 0.00002 -0.00031 -0.00009 -0.00041 2.06675 R11 2.08466 -0.00006 0.00026 -0.00008 0.00018 2.08484 R12 2.57590 -0.00007 0.00009 -0.00008 0.00001 2.57592 R13 2.75207 -0.00003 0.00004 -0.00004 0.00000 2.75207 R14 2.31634 0.00000 -0.00013 -0.00004 -0.00018 2.31616 R15 2.07561 -0.00002 -0.00002 -0.00006 -0.00008 2.07553 R16 2.07144 0.00000 0.00005 0.00001 0.00006 2.07150 R17 2.05884 -0.00001 0.00003 0.00000 0.00003 2.05887 R18 2.82519 0.00003 -0.00009 -0.00001 -0.00009 2.82509 R19 2.90122 0.00003 -0.00015 0.00006 -0.00009 2.90113 R20 2.07318 0.00001 -0.00020 -0.00005 -0.00025 2.07294 R21 2.58306 0.00004 0.00023 0.00013 0.00037 2.58343 R22 2.61324 -0.00004 -0.00035 -0.00019 -0.00052 2.61273 R23 2.82410 0.00005 0.00046 0.00032 0.00080 2.82491 R24 2.72063 -0.00005 -0.00035 -0.00022 -0.00059 2.72004 R25 2.07504 0.00000 -0.00002 -0.00001 -0.00004 2.07501 R26 2.06531 -0.00001 0.00000 -0.00001 -0.00001 2.06530 R27 2.69237 -0.00005 0.00043 0.00006 0.00048 2.69286 R28 2.65498 -0.00001 0.00010 0.00003 0.00013 2.65512 R29 2.61523 0.00006 -0.00018 0.00000 -0.00014 2.61509 R30 2.64084 0.00001 -0.00004 0.00002 -0.00002 2.64082 R31 1.90613 -0.00002 -0.00010 -0.00006 -0.00016 1.90598 R32 2.62873 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0.00367 -0.20967 D141 -2.29083 0.00000 0.00253 0.00106 0.00360 -2.28723 D142 1.86607 0.00000 0.00255 0.00108 0.00363 1.86970 D143 0.21262 0.00000 -0.00263 -0.00107 -0.00370 0.20891 D144 2.29131 0.00000 -0.00253 -0.00101 -0.00354 2.28777 D145 -1.86869 0.00001 -0.00278 -0.00104 -0.00382 -1.87251 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.100791 0.001800 NO RMS Displacement 0.022214 0.001200 NO Predicted change in Energy=-4.327289D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.394649 -0.550803 0.154799 2 7 0 -0.033185 0.159822 1.387291 3 6 0 0.430418 1.426342 1.608190 4 6 0 1.667507 1.851440 0.825937 5 7 0 2.473377 0.759329 0.311674 6 6 0 1.907513 -0.411093 -0.098197 7 8 0 2.528735 -1.304380 -0.662437 8 6 0 3.872912 1.034472 0.017573 9 1 0 3.966836 1.828238 -0.735708 10 1 0 4.393865 1.352839 0.928002 11 1 0 4.323431 0.120002 -0.366875 12 1 0 2.271318 2.447920 1.515684 13 1 0 1.346387 2.533497 0.020434 14 8 0 -0.094087 2.224774 2.377613 15 6 0 -1.299489 -0.175349 2.112272 16 6 0 -2.001712 -1.285817 1.399042 17 6 0 -1.432642 -2.170821 0.526193 18 6 0 0.008741 -2.038454 0.152631 19 1 0 0.669919 -2.588627 0.835172 20 1 0 0.219047 -2.429251 -0.846120 21 6 0 -2.459655 -3.100260 0.134780 22 6 0 -3.643182 -2.713199 0.827653 23 7 0 -3.336866 -1.594511 1.582460 24 1 0 -3.950444 -1.151085 2.248920 25 6 0 -4.849039 -3.404951 0.685221 26 6 0 -4.863775 -4.503063 -0.168433 27 6 0 -3.706047 -4.901373 -0.866687 28 6 0 -2.508445 -4.211485 -0.723649 29 1 0 -1.620919 -4.529172 -1.264994 30 1 0 -3.753799 -5.763568 -1.526184 31 1 0 -5.785532 -5.063204 -0.299200 32 1 0 -5.743262 -3.097632 1.221409 33 6 0 -1.042006 -0.507312 3.588881 34 6 0 -0.538636 -1.757807 3.962327 35 6 0 -0.301704 -2.091289 5.306201 36 6 0 -0.596310 -1.126288 6.249820 37 6 0 -1.103352 0.118114 5.886943 38 6 0 -1.335934 0.461887 4.571070 39 1 0 -1.694918 1.446593 4.296776 40 8 0 -1.332995 0.870115 7.017437 41 6 0 -0.782389 0.113976 8.099826 42 8 0 -0.486896 -1.203080 7.617655 43 1 0 -1.515808 0.047879 8.908709 44 1 0 0.144366 0.591408 8.448816 45 1 0 0.085900 -3.062923 5.592674 46 1 0 -0.334581 -2.499666 3.196520 47 1 0 -1.915117 0.732261 2.088871 48 1 0 -0.114394 -0.087679 -0.707569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.485620 0.000000 3 C 2.454125 1.366674 0.000000 4 C 2.800244 2.463543 1.524145 0.000000 5 N 2.462147 2.792707 2.509889 1.451412 0.000000 6 C 1.540222 2.509767 2.910281 2.455745 1.363116 7 O 2.406258 3.592870 4.124989 3.593908 2.282730 8 C 3.824951 4.230690 3.812400 2.486906 1.456331 9 H 4.383305 4.826065 4.261647 2.779602 2.114237 10 H 4.496157 4.607929 4.022061 2.773454 2.102472 11 H 4.019633 4.696678 4.556639 3.387419 2.071683 12 H 3.790282 3.250017 2.107390 1.093676 2.083700 13 H 3.230599 3.066896 2.141439 1.103248 2.121933 14 O 3.589372 2.290954 1.226625 2.377034 3.606591 15 C 2.615869 1.497152 2.410828 3.816490 4.283724 16 C 2.798380 2.442357 3.648945 4.861480 5.038988 17 C 2.470097 2.851642 4.193004 5.087174 4.887614 18 C 1.536891 2.521618 3.781702 4.282069 3.731931 19 H 2.165965 2.890184 4.095716 4.550764 3.838661 20 H 2.135706 3.428564 4.575360 4.818519 4.073025 21 C 3.827163 4.252608 5.568984 6.483093 6.265981 22 C 4.629554 4.647529 5.859971 7.002810 7.052445 23 N 4.129376 3.745675 4.828938 6.122961 6.396435 24 H 4.860608 4.219692 5.123047 6.526975 6.976250 25 C 5.993644 6.032658 7.215673 8.373459 8.431995 26 C 6.586035 6.891834 8.145103 9.166576 9.041961 27 C 6.065195 6.647257 7.954579 8.794347 8.462704 28 C 4.753969 5.448973 6.771963 7.523221 7.113328 29 H 4.680357 5.616243 6.923245 7.476492 6.871490 30 H 6.870825 7.577457 8.889701 9.639054 9.203457 31 H 7.665671 7.950707 9.186423 10.228686 10.123469 32 H 6.730374 6.575979 7.663567 8.920156 9.122330 33 C 3.722739 2.511928 3.135312 4.532000 4.970148 34 C 4.101848 3.250168 4.076743 5.265992 5.360547 35 C 5.421711 4.527412 5.156066 6.284558 6.385326 36 C 6.201811 5.061163 5.395815 6.588644 6.945509 37 C 5.962292 4.625349 4.729866 6.024604 6.654905 38 C 4.850145 3.453237 3.581735 4.997753 5.722043 39 H 5.050926 3.589183 3.427237 4.849384 5.807585 40 O 7.218003 5.821732 5.716552 6.949869 7.711549 41 C 8.059206 6.754371 6.733093 7.869576 8.465920 42 O 7.542997 6.393808 6.623367 7.752353 8.123522 43 H 8.979934 7.666970 7.680204 8.872290 9.504145 44 H 8.376038 7.076929 6.897326 7.875019 8.465551 45 H 5.998046 5.299576 6.012346 7.026680 6.942522 46 H 3.685365 3.230639 4.303668 5.344169 5.179576 47 H 3.274433 2.088437 2.492857 3.960146 4.734769 48 H 1.103307 2.110993 2.819897 3.047456 2.907376 6 7 8 9 10 6 C 0.000000 7 O 1.225661 0.000000 8 C 2.442510 2.781988 0.000000 9 H 3.108349 3.447724 1.098325 0.000000 10 H 3.216596 3.615110 1.096189 1.782215 0.000000 11 H 2.488153 2.310228 1.089506 1.783612 1.789289 12 H 3.303169 4.346290 2.609076 2.885750 2.459630 13 H 2.999925 4.073520 2.937757 2.817072 3.391866 14 O 4.133259 5.345655 4.766937 5.132358 4.796181 15 C 3.902129 4.860970 5.710094 6.313440 6.012665 16 C 4.276553 4.977448 6.465555 7.062440 6.934536 17 C 3.826635 4.225644 6.219445 6.836609 6.820983 18 C 2.513275 2.748376 4.938920 5.604191 5.597444 19 H 2.672914 2.710594 4.904537 5.731145 5.423241 20 H 2.735556 2.575603 5.108236 5.673123 5.905999 21 C 5.134010 5.361416 7.563806 8.145405 8.211579 22 C 6.080059 6.503669 8.437592 8.998951 9.007601 23 N 5.632815 6.287211 7.832071 8.392447 8.299361 24 H 6.353913 7.104876 8.423804 8.970378 8.811467 25 C 7.431550 7.788462 9.809519 10.350119 10.398403 26 C 7.911984 8.069995 10.345462 10.880572 11.008981 27 C 7.229471 7.200874 9.667305 10.206760 10.389642 28 C 5.859595 5.816201 8.294046 8.854810 9.018400 29 H 5.547055 5.289800 7.923465 8.480555 8.693958 30 H 7.920769 7.752461 10.332631 10.856729 11.092822 31 H 8.992524 9.131688 11.426616 11.949527 12.095113 32 H 8.215425 8.671249 10.535383 11.062571 11.074932 33 C 4.722654 5.608852 6.267995 7.017504 6.331598 34 C 4.927996 5.568017 6.543674 7.431725 6.573646 35 C 6.075460 6.652462 7.427476 8.371845 7.285535 36 C 6.861337 7.587946 7.967668 8.851504 7.705171 37 C 6.720659 7.622986 7.749349 8.514155 7.505666 38 C 5.751878 6.741288 6.942209 7.625495 6.848090 39 H 5.978653 7.071131 7.034355 7.584656 6.959217 40 O 7.923045 8.866897 8.725055 9.440205 8.373241 41 C 8.644007 9.473782 9.372404 10.176468 8.931039 42 O 8.117562 8.812731 9.042998 9.939985 8.666372 43 H 9.646458 10.478253 10.443370 11.235829 10.015930 44 H 8.784369 9.606986 9.229530 10.024795 8.671832 45 H 6.537315 6.941638 7.887450 8.890081 7.734125 46 H 4.499365 4.951650 6.348137 7.259157 6.507394 47 H 4.550058 5.609406 6.154908 6.616403 6.444842 48 H 2.136361 2.910074 4.205195 4.508654 5.007453 11 12 13 14 15 11 H 0.000000 12 H 3.629655 0.000000 13 H 3.851981 1.760282 0.000000 14 O 5.610413 2.527421 2.779670 0.000000 15 C 6.152287 4.470808 4.326002 2.698887 0.000000 16 C 6.715818 5.675665 5.262840 4.113499 1.494975 17 C 6.259218 6.002597 5.487203 4.953860 2.552505 18 C 4.852356 5.206219 4.765449 4.810013 3.003801 19 H 4.704225 5.328638 5.230446 5.111913 3.366521 20 H 4.855340 5.794543 5.162430 5.670137 4.017227 21 C 7.525423 7.421004 6.799871 6.243572 3.716391 22 C 8.539371 7.879839 7.285275 6.275511 3.685625 23 N 8.088239 6.913569 6.435312 5.072950 2.538824 24 H 8.770122 7.225011 6.826325 5.126838 2.828125 25 C 9.882631 9.254472 8.607579 7.560924 5.006607 26 C 10.286732 10.102572 9.386957 8.631110 6.052673 27 C 9.483487 9.768147 9.032794 8.622859 6.082846 28 C 8.097135 8.497554 7.804369 7.541378 5.078821 29 H 7.599784 8.459402 7.767788 7.824039 5.519512 30 H 10.059922 10.629371 9.861299 9.614922 7.105645 31 H 11.360516 11.163495 10.424793 9.626655 7.059101 32 H 10.687100 9.750550 9.133185 7.847164 5.392632 33 C 6.695479 4.899965 5.261630 3.135285 1.535210 34 C 6.775533 5.618723 6.124307 4.309280 2.550642 35 C 7.646271 6.449255 7.214166 5.219974 3.855851 36 C 8.338929 6.588649 7.481534 5.145467 4.303260 37 C 8.280109 5.993688 6.800825 4.215688 3.791138 38 C 7.518550 5.127571 5.674038 3.075908 2.540292 39 H 7.728519 4.946529 5.358917 2.617520 2.749385 40 O 9.331982 6.763862 7.674893 4.989786 5.015452 41 C 9.887085 7.623867 8.698410 6.137829 6.016802 42 O 9.415015 7.627031 8.662604 6.273956 5.659133 43 H 10.960765 8.646349 9.662913 7.029607 6.803542 44 H 9.767457 7.485913 8.732364 6.291602 6.544037 45 H 7.975206 7.194949 7.997413 6.191022 4.729755 46 H 6.423201 5.839052 6.184328 4.800914 2.740273 47 H 6.732387 4.560512 4.261490 2.372155 1.096951 48 H 4.455726 4.130827 3.087788 3.855671 3.060007 16 17 18 19 20 16 C 0.000000 17 C 1.367091 0.000000 18 C 2.482323 1.494876 0.000000 19 H 3.025372 2.165823 1.098048 0.000000 20 H 3.358566 2.162893 1.092911 1.747979 0.000000 21 C 2.258379 1.439381 2.687142 3.247546 2.930506 22 C 2.249074 2.295984 3.774584 4.314907 4.218881 23 N 1.382596 2.252533 3.665322 4.195359 4.386264 24 H 2.130259 3.216672 4.566946 5.041127 5.347676 25 C 3.620435 3.635951 5.074347 5.581019 5.383539 26 C 4.582473 4.206487 5.469808 5.940880 5.531278 27 C 4.594620 3.816334 4.799476 5.233947 4.638768 28 C 3.649950 2.623694 3.438919 3.894303 3.260456 29 H 4.214433 2.967427 3.296836 3.663925 2.823225 30 H 5.628234 4.744245 5.554422 5.935110 5.231029 31 H 5.609811 5.291012 6.551860 7.005939 6.579650 32 H 4.160940 4.463603 5.945560 6.444932 6.345907 33 C 2.514457 3.507123 3.905929 3.852982 4.995332 34 C 2.988945 3.574471 3.859038 3.453979 4.913867 35 C 4.336439 4.912618 5.163182 4.602336 6.183564 36 C 5.052786 5.877958 6.194663 5.749798 7.260502 37 C 4.787413 5.838260 6.226545 5.999277 7.319286 38 C 3.682321 4.827166 5.251900 5.223602 6.334240 39 H 3.994627 5.231803 5.676438 5.818776 6.718245 40 O 6.054881 7.168923 7.575328 7.361722 8.667767 41 C 6.953177 7.937445 8.271442 7.885966 9.354188 42 O 6.400989 7.219403 7.527954 7.018550 8.581221 43 H 7.642640 8.671569 9.129400 8.769867 10.212864 44 H 7.604534 8.537260 8.704094 8.267793 9.773730 45 H 5.010267 5.363864 5.536205 4.816624 6.471271 46 H 2.735632 2.905946 3.097717 2.567664 4.080981 47 H 2.134479 3.332061 3.889360 4.391181 4.812899 48 H 3.071696 2.756706 2.135563 3.041371 2.369249 21 22 23 24 25 21 C 0.000000 22 C 1.425000 0.000000 23 N 2.265514 1.383845 0.000000 24 H 3.239031 2.134154 1.008600 0.000000 25 C 2.470825 1.397461 2.523767 2.886615 0.000000 26 C 2.799926 2.384459 3.722466 4.232438 1.390968 27 C 2.408410 2.768184 4.131580 4.881742 2.440108 28 C 1.405028 2.437012 3.585105 4.503508 2.848472 29 H 2.169018 3.430230 4.434491 5.402384 3.935476 30 H 3.395117 3.854547 5.217139 5.963647 3.413640 31 H 3.886251 3.373719 4.644183 5.016487 2.143806 32 H 3.458734 2.170982 2.860152 2.838841 1.087003 33 C 4.545758 4.388216 3.236373 3.266335 5.596522 34 C 4.488052 4.514108 3.677027 3.865787 5.659689 35 C 5.693713 5.622246 4.829622 4.852242 6.614939 36 C 6.690465 6.418849 5.432691 5.220922 7.364969 37 C 6.729402 6.329573 5.142980 4.790825 7.314374 38 C 5.799336 5.423812 4.142981 3.850937 6.511080 39 H 6.211353 5.756251 4.394522 4.003629 6.821239 40 O 8.025223 7.516019 6.295146 5.803020 8.410453 41 C 8.751371 8.310329 7.205577 6.772743 9.159523 42 O 7.967715 7.638504 6.685741 6.389224 8.481461 43 H 9.369282 8.800725 7.725777 7.191506 9.521461 44 H 9.462163 9.129517 8.002754 7.631675 10.058747 45 H 6.022445 6.060841 5.472968 5.579237 6.968049 46 H 3.775037 4.074798 3.526786 3.973800 5.244664 47 H 4.336266 4.055623 2.773390 2.777618 5.262571 48 H 3.909661 4.658606 4.230733 4.958522 5.946514 26 27 28 29 30 26 C 0.000000 27 C 1.409448 0.000000 28 C 2.437388 1.389480 0.000000 29 H 3.423338 2.155213 1.087052 0.000000 30 H 2.159724 1.086553 2.145677 2.478131 0.000000 31 H 1.086506 2.161594 3.412460 4.308358 2.474659 32 H 2.163422 3.429850 3.935474 5.022471 4.314446 33 C 6.685009 6.801248 5.871053 6.330134 7.819587 34 C 6.580762 6.575247 5.644383 6.014706 7.517124 35 C 7.523348 7.588852 6.761955 7.131915 8.490234 36 C 8.414739 8.635184 7.861550 8.312753 9.588552 37 C 8.494918 8.807995 8.026185 8.544901 9.827181 38 C 7.717465 7.996949 7.158858 7.684499 9.043167 39 H 8.085676 8.426308 7.607914 8.163855 9.493802 40 O 9.642311 10.054892 9.334279 9.891100 11.084200 41 C 10.312074 10.681754 9.977104 10.486268 11.663399 42 O 9.522086 9.799203 9.094753 9.552505 10.727558 43 H 10.691794 11.173657 10.578745 11.156374 12.151893 44 H 11.193395 11.479326 10.688279 11.121811 12.453194 45 H 7.730694 7.712464 6.924288 7.217391 8.527304 46 H 5.987496 5.800399 4.798306 5.067412 6.681919 47 H 6.418615 6.609129 5.718648 6.246410 7.658013 48 H 6.507143 6.008073 4.768387 4.723050 6.791989 31 32 33 34 35 31 H 0.000000 32 H 2.485460 0.000000 33 C 7.640312 5.866556 0.000000 34 C 7.524372 6.032900 1.398779 0.000000 35 C 8.386010 6.878140 2.450760 1.404757 0.000000 36 C 9.236720 7.460712 2.768100 2.373766 1.381461 37 C 9.329374 7.323728 2.382438 2.746293 2.421025 38 C 8.604945 6.581408 1.410828 2.435835 2.851098 39 H 8.957320 6.818868 2.178337 3.423014 3.934031 40 O 10.419335 8.293817 3.706343 4.107392 3.572366 41 C 11.062471 9.068479 4.560924 4.547734 3.591461 42 O 10.278750 8.492978 4.125926 3.697542 2.483150 43 H 11.363948 9.319881 5.369665 5.355564 4.362128 44 H 11.986080 10.025397 5.121878 5.110175 4.155944 45 H 8.555058 7.286171 3.437806 2.179771 1.084609 46 H 6.964528 5.788994 2.150320 1.085566 2.149094 47 H 7.366845 5.484091 2.132813 3.406608 4.574577 48 H 7.555423 6.668202 4.415431 4.977674 6.341527 36 37 38 39 40 36 C 0.000000 37 C 1.391872 0.000000 38 C 2.426427 1.379781 0.000000 39 H 3.411897 2.154864 1.083399 0.000000 40 O 2.262204 1.377047 2.480196 2.804516 0.000000 41 C 2.235040 2.236043 3.588812 4.131799 1.430552 42 O 1.374351 2.262948 3.574166 4.416823 2.318249 43 H 3.048580 3.050595 4.361063 4.822697 2.070363 44 H 2.886982 2.888599 4.152708 4.621011 2.075842 45 H 2.155876 3.408798 3.935679 5.018605 4.417238 46 H 3.358170 3.831730 3.415098 4.316717 5.191499 47 H 4.744149 3.932110 2.563175 2.331009 4.964739 48 H 7.050972 6.671429 5.445935 5.467679 7.878964 41 42 43 44 45 41 C 0.000000 42 O 1.433332 0.000000 43 H 1.093876 2.071323 0.000000 44 H 1.099368 2.075935 1.806406 0.000000 45 H 4.139133 2.808498 4.820648 4.638437 0.000000 46 H 5.574412 4.609856 6.365092 6.113162 2.497121 47 H 6.147921 6.029329 6.865713 6.686570 5.539326 48 H 8.834992 8.407867 9.718804 9.185178 6.970313 46 47 48 46 H 0.000000 47 H 3.764351 0.000000 48 H 4.594353 3.425636 0.000000 Stoichiometry C22H19N3O4 Framework group C1[X(C22H19N3O4)] Deg. of freedom 138 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 1.190984 2.087086 -0.087630 2 7 0 -0.040931 1.455241 -0.626358 3 6 0 -0.945771 2.239603 -1.285021 4 6 0 -0.852848 3.742461 -1.048801 5 7 0 -0.158576 4.130843 0.165177 6 6 0 0.890518 3.406596 0.647829 7 8 0 1.589831 3.768077 1.587263 8 6 0 -0.453382 5.444892 0.719491 9 1 0 -0.215818 6.237633 -0.002620 10 1 0 -1.516191 5.514862 0.978665 11 1 0 0.155725 5.579110 1.612798 12 1 0 -1.883411 4.105815 -1.003635 13 1 0 -0.397283 4.202563 -1.942066 14 8 0 -1.801836 1.806250 -2.049198 15 6 0 -0.118633 -0.001733 -0.961993 16 6 0 1.197186 -0.649530 -0.672287 17 6 0 2.166457 -0.168342 0.163124 18 6 0 1.991457 1.155118 0.835793 19 1 0 1.477453 1.068358 1.802220 20 1 0 2.944990 1.645251 1.047925 21 6 0 3.225785 -1.142491 0.189137 22 6 0 2.818188 -2.208575 -0.664065 23 7 0 1.581013 -1.874306 -1.186264 24 1 0 1.000829 -2.476304 -1.750408 25 6 0 3.612711 -3.338732 -0.874719 26 6 0 4.836822 -3.396259 -0.216664 27 6 0 5.261739 -2.351643 0.628774 28 6 0 4.470010 -1.228774 0.836102 29 1 0 4.806500 -0.430260 1.492481 30 1 0 6.224570 -2.429289 1.126291 31 1 0 5.476911 -4.262732 -0.358104 32 1 0 3.287289 -4.144153 -1.528151 33 6 0 -1.278174 -0.695165 -0.232963 34 6 0 -1.164537 -1.047939 1.115822 35 6 0 -2.206186 -1.690679 1.805165 36 6 0 -3.352769 -1.967459 1.086015 37 6 0 -3.471363 -1.625385 -0.257945 38 6 0 -2.459175 -0.989009 -0.946637 39 1 0 -2.576288 -0.693181 -1.982264 40 8 0 -4.695618 -2.039763 -0.733077 41 6 0 -5.416826 -2.499455 0.413667 42 8 0 -4.494806 -2.606464 1.505853 43 1 0 -5.846337 -3.483395 0.204032 44 1 0 -6.203012 -1.774766 0.669300 45 1 0 -2.113757 -1.965556 2.850285 46 1 0 -0.242638 -0.831637 1.646642 47 1 0 -0.334298 -0.057423 -2.036092 48 1 0 1.850513 2.340356 -0.935075 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1784596 0.1398977 0.0895629 Standard basis: 6-31G(d) (6D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 888 primitive gaussians, 473 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2717.2870344552 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 473 RedAO= T EigKep= 3.44D-04 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-13362/179473/Gau-10091.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 -0.000688 0.000982 -0.008655 Ang= -1.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 2 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1314.94022241 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0093 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 0.000126410 -0.000133508 0.000016855 2 7 -0.000274881 -0.000168438 -0.000020321 3 6 -0.000089045 0.000621974 -0.000034179 4 6 -0.000016955 0.000130404 0.000238960 5 7 -0.000014578 -0.000009137 -0.000380464 6 6 -0.000056320 0.000043128 0.000193684 7 8 0.000060461 -0.000026287 -0.000034038 8 6 -0.000065310 -0.000065600 0.000063281 9 1 0.000001198 -0.000043621 -0.000023410 10 1 0.000002798 -0.000014147 -0.000006471 11 1 0.000041929 0.000026155 0.000003537 12 1 0.000050374 0.000021739 0.000059401 13 1 0.000008172 -0.000129371 0.000006078 14 8 0.000068911 -0.000328359 -0.000051667 15 6 0.000131218 0.000027367 -0.000086369 16 6 -0.000156155 0.000118000 0.000050703 17 6 0.000075018 0.000212809 -0.000090732 18 6 0.000055726 -0.000171966 -0.000052673 19 1 -0.000020207 0.000021365 0.000058037 20 1 -0.000030833 0.000039286 0.000000904 21 6 -0.000187638 -0.000093257 0.000087167 22 6 0.000144203 0.000001971 -0.000066157 23 7 0.000096135 -0.000125666 0.000056130 24 1 -0.000023752 0.000041155 -0.000043552 25 6 -0.000071504 0.000012841 0.000052073 26 6 0.000061268 -0.000040992 -0.000056280 27 6 -0.000110465 -0.000057033 -0.000008614 28 6 0.000146887 0.000068966 0.000003881 29 1 -0.000002254 0.000018720 -0.000005448 30 1 0.000003976 0.000009031 -0.000000980 31 1 -0.000011816 0.000009774 0.000013684 32 1 -0.000005485 -0.000012496 -0.000018254 33 6 0.000014860 0.000030261 0.000044651 34 6 0.000032484 -0.000062350 -0.000012726 35 6 0.000042301 -0.000006664 0.000028458 36 6 -0.000010009 -0.000045692 -0.000032337 37 6 -0.000022212 0.000057184 0.000077945 38 6 -0.000010484 0.000004084 0.000011560 39 1 0.000006462 -0.000009846 0.000013140 40 8 -0.000022929 -0.000023336 -0.000086112 41 6 0.000064658 -0.000073252 0.000038129 42 8 -0.000037348 0.000040455 0.000036115 43 1 0.000008376 0.000001487 -0.000004036 44 1 -0.000001877 0.000008866 -0.000009261 45 1 0.000005996 0.000005965 0.000004273 46 1 -0.000029974 0.000010117 -0.000004550 47 1 -0.000005351 0.000025284 -0.000027641 48 1 0.000027559 0.000032629 -0.000002370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000621974 RMS 0.000096743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000276655 RMS 0.000045238 Search for a local minimum. Step number 32 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 29 30 31 32 DE= -9.60D-06 DEPred=-4.33D-06 R= 2.22D+00 TightC=F SS= 1.41D+00 RLast= 9.82D-02 DXNew= 4.5551D+00 2.9468D-01 Trust test= 2.22D+00 RLast= 9.82D-02 DXMaxT set to 2.71D+00 ITU= 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 ITU= -1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00004 0.00152 0.00167 0.00485 0.00662 Eigenvalues --- 0.00968 0.01126 0.01342 0.01445 0.01635 Eigenvalues --- 0.01741 0.01962 0.02121 0.02371 0.02557 Eigenvalues --- 0.02678 0.02804 0.02809 0.02810 0.02817 Eigenvalues --- 0.02819 0.02820 0.02838 0.02857 0.02865 Eigenvalues --- 0.02865 0.02869 0.02879 0.02885 0.03038 Eigenvalues --- 0.03084 0.03303 0.03549 0.03810 0.04116 Eigenvalues --- 0.05111 0.05542 0.05933 0.06220 0.06391 Eigenvalues --- 0.06582 0.06724 0.07498 0.07540 0.07633 Eigenvalues --- 0.07795 0.08775 0.09810 0.09970 0.10697 Eigenvalues --- 0.11787 0.11884 0.12039 0.15770 0.15873 Eigenvalues --- 0.15993 0.15996 0.16000 0.16001 0.16009 Eigenvalues --- 0.16035 0.16079 0.16474 0.17355 0.18257 Eigenvalues --- 0.19245 0.19930 0.20573 0.21704 0.22011 Eigenvalues --- 0.22360 0.22539 0.22922 0.23338 0.23581 Eigenvalues --- 0.23817 0.24167 0.24634 0.24678 0.24904 Eigenvalues --- 0.25048 0.25749 0.27144 0.27305 0.28375 Eigenvalues --- 0.28450 0.29809 0.30662 0.31314 0.31644 Eigenvalues --- 0.31740 0.31784 0.31904 0.32101 0.32133 Eigenvalues --- 0.32192 0.32213 0.32248 0.32491 0.32904 Eigenvalues --- 0.33241 0.33305 0.33324 0.33357 0.33365 Eigenvalues --- 0.33394 0.33621 0.34139 0.34478 0.35131 Eigenvalues --- 0.36641 0.37339 0.37690 0.38259 0.39864 Eigenvalues --- 0.42179 0.44340 0.45941 0.48475 0.49715 Eigenvalues --- 0.50226 0.50589 0.51035 0.51589 0.52815 Eigenvalues --- 0.53194 0.54787 0.55343 0.55988 0.56603 Eigenvalues --- 0.56783 0.57001 0.57317 0.61080 0.65002 Eigenvalues --- 0.73843 1.00496 1.11351 Eigenvalue 1 is 4.38D-05 Eigenvector: D61 D63 D65 D60 D62 1 -0.23557 -0.23440 -0.21444 -0.20283 -0.20166 D26 D28 D71 D95 D64 1 -0.19923 -0.19011 0.18851 -0.18644 -0.18170 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-1.37407833D-06. DidBck=T Rises=F RFO-DIIS coefs: -0.60046 3.50230 -1.27285 -0.70817 0.07917 Iteration 1 RMS(Cart)= 0.01007911 RMS(Int)= 0.00004576 Iteration 2 RMS(Cart)= 0.00004167 RMS(Int)= 0.00003797 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80742 0.00002 -0.00007 0.00046 0.00035 2.80777 R2 2.91060 -0.00007 0.00053 -0.00012 0.00040 2.91100 R3 2.90430 -0.00003 -0.00007 -0.00051 -0.00057 2.90373 R4 2.08495 0.00000 -0.00004 -0.00002 -0.00005 2.08490 R5 2.58264 0.00022 -0.00069 0.00009 -0.00061 2.58203 R6 2.82921 -0.00010 0.00032 -0.00024 0.00004 2.82925 R7 2.88022 0.00001 0.00005 0.00031 0.00037 2.88058 R8 2.31799 -0.00028 0.00042 0.00002 0.00043 2.31842 R9 2.74277 0.00018 -0.00053 0.00083 0.00031 2.74308 R10 2.06675 0.00008 -0.00014 -0.00017 -0.00031 2.06644 R11 2.08484 -0.00009 0.00021 -0.00013 0.00007 2.08491 R12 2.57592 -0.00008 0.00012 -0.00018 -0.00006 2.57586 R13 2.75207 -0.00004 0.00012 -0.00009 0.00004 2.75210 R14 2.31616 0.00007 -0.00011 -0.00007 -0.00018 2.31599 R15 2.07553 -0.00002 -0.00005 -0.00011 -0.00016 2.07538 R16 2.07150 -0.00001 0.00013 0.00001 0.00014 2.07164 R17 2.05887 0.00000 0.00002 -0.00002 0.00000 2.05887 R18 2.82509 0.00002 0.00004 -0.00002 0.00002 2.82511 R19 2.90113 0.00012 -0.00054 0.00020 -0.00034 2.90079 R20 2.07294 0.00002 -0.00005 -0.00009 -0.00014 2.07280 R21 2.58343 0.00004 0.00000 0.00028 0.00027 2.58369 R22 2.61273 -0.00002 -0.00011 -0.00036 -0.00044 2.61229 R23 2.82491 -0.00003 0.00020 0.00059 0.00082 2.82573 R24 2.72004 0.00004 -0.00017 -0.00045 -0.00068 2.71936 R25 2.07501 0.00001 0.00000 -0.00003 -0.00004 2.07497 R26 2.06530 -0.00002 0.00005 -0.00004 0.00001 2.06532 R27 2.69286 -0.00012 0.00037 0.00011 0.00049 2.69335 R28 2.65512 -0.00003 0.00005 0.00008 0.00013 2.65525 R29 2.61509 0.00004 -0.00006 -0.00003 -0.00003 2.61506 R30 2.64082 0.00007 -0.00017 0.00004 -0.00012 2.64070 R31 1.90598 0.00000 -0.00003 -0.00014 -0.00017 1.90581 R32 2.62855 0.00005 -0.00015 -0.00001 -0.00016 2.62839 R33 2.05414 -0.00001 0.00002 -0.00001 0.00001 2.05415 R34 2.66347 -0.00002 0.00007 0.00006 0.00012 2.66359 R35 2.05320 0.00000 -0.00003 -0.00002 -0.00005 2.05315 R36 2.62574 0.00009 -0.00023 0.00004 -0.00020 2.62554 R37 2.05329 -0.00001 0.00002 -0.00003 -0.00001 2.05327 R38 2.05423 -0.00001 0.00002 -0.00002 -0.00001 2.05422 R39 2.64331 0.00006 -0.00018 0.00018 0.00000 2.64331 R40 2.66608 0.00003 -0.00006 0.00000 -0.00005 2.66603 R41 2.65461 0.00003 -0.00004 -0.00015 -0.00019 2.65441 R42 2.05142 -0.00001 0.00007 -0.00008 -0.00001 2.05141 R43 2.61058 -0.00001 0.00002 0.00011 0.00013 2.61071 R44 2.04961 0.00000 0.00000 -0.00001 -0.00001 2.04961 R45 2.63026 0.00003 -0.00011 -0.00015 -0.00026 2.63000 R46 2.59715 0.00002 -0.00007 0.00001 -0.00006 2.59709 R47 2.60741 0.00003 -0.00004 0.00022 0.00017 2.60758 R48 2.60224 -0.00006 0.00010 -0.00003 0.00007 2.60231 R49 2.04733 -0.00001 0.00003 -0.00006 -0.00003 2.04730 R50 2.70335 0.00005 -0.00011 0.00004 -0.00008 2.70327 R51 2.70861 -0.00005 0.00018 0.00009 0.00027 2.70887 R52 2.06713 -0.00001 0.00004 0.00004 0.00008 2.06721 R53 2.07750 0.00000 -0.00004 -0.00008 -0.00013 2.07738 A1 1.95600 0.00001 -0.00002 -0.00090 -0.00093 1.95507 A2 1.97346 -0.00001 -0.00033 -0.00014 -0.00052 1.97294 A3 1.89103 -0.00001 0.00007 0.00007 0.00016 1.89119 A4 1.91156 0.00001 -0.00004 0.00097 0.00099 1.91255 A5 1.86160 -0.00001 0.00039 -0.00032 0.00006 1.86166 A6 1.86435 0.00002 -0.00003 0.00033 0.00031 1.86466 A7 2.07109 0.00002 -0.00020 0.00056 0.00033 2.07142 A8 2.13913 0.00005 -0.00071 0.00084 0.00000 2.13913 A9 1.99996 -0.00005 -0.00005 0.00083 0.00090 2.00087 A10 2.03851 -0.00005 0.00002 -0.00051 -0.00058 2.03793 A11 2.16464 -0.00017 0.00050 -0.00033 0.00021 2.16486 A12 2.07997 0.00021 -0.00054 0.00086 0.00035 2.08033 A13 2.00716 -0.00002 0.00010 -0.00050 -0.00045 2.00671 A14 1.85099 0.00004 -0.00033 0.00042 0.00011 1.85110 A15 1.88694 0.00000 0.00011 0.00004 0.00016 1.88711 A16 1.90424 0.00002 -0.00015 -0.00023 -0.00037 1.90387 A17 1.94776 -0.00005 0.00077 -0.00076 0.00002 1.94778 A18 1.85874 0.00004 -0.00062 0.00124 0.00062 1.85936 A19 2.12014 0.00005 -0.00029 0.00021 -0.00012 2.12002 A20 2.05214 0.00007 -0.00040 0.00045 0.00008 2.05222 A21 2.09490 -0.00011 0.00052 0.00000 0.00055 2.09544 A22 2.02222 0.00004 -0.00027 -0.00039 -0.00072 2.02149 A23 2.10291 0.00002 -0.00002 0.00034 0.00035 2.10325 A24 2.15773 -0.00006 0.00031 0.00002 0.00037 2.15810 A25 1.93609 0.00000 -0.00040 -0.00020 -0.00060 1.93549 A26 1.92181 0.00000 0.00037 0.00038 0.00074 1.92255 A27 1.88606 0.00006 -0.00052 -0.00007 -0.00059 1.88547 A28 1.89556 0.00002 -0.00023 0.00004 -0.00019 1.89537 A29 1.90628 -0.00004 0.00078 0.00024 0.00102 1.90730 A30 1.91806 -0.00003 0.00002 -0.00040 -0.00038 1.91768 A31 1.90982 0.00002 0.00029 -0.00049 -0.00032 1.90950 A32 1.95229 -0.00008 -0.00002 -0.00044 -0.00044 1.95185 A33 1.85368 0.00001 -0.00012 -0.00076 -0.00084 1.85283 A34 1.95739 0.00001 0.00044 0.00085 0.00134 1.95873 A35 1.91856 -0.00001 -0.00019 0.00054 0.00036 1.91892 A36 1.86874 0.00006 -0.00044 0.00026 -0.00021 1.86853 A37 2.20178 -0.00010 0.00043 -0.00089 -0.00057 2.20121 A38 2.16055 0.00015 -0.00043 0.00084 0.00042 2.16098 A39 1.91999 -0.00005 0.00003 -0.00004 0.00008 1.92007 A40 2.09855 0.00008 -0.00088 -0.00067 -0.00159 2.09696 A41 1.86986 0.00001 0.00004 -0.00006 -0.00003 1.86983 A42 2.31475 -0.00009 0.00083 0.00074 0.00162 2.31637 A43 1.90442 -0.00004 0.00016 -0.00036 -0.00026 1.90416 A44 1.91020 0.00001 0.00001 -0.00044 -0.00041 1.90979 A45 1.87454 0.00000 0.00011 0.00041 0.00054 1.87507 A46 1.96156 -0.00002 0.00000 -0.00018 -0.00017 1.96139 A47 1.96302 0.00002 0.00007 0.00020 0.00029 1.96332 A48 1.84732 0.00003 -0.00036 0.00039 0.00003 1.84735 A49 1.85979 0.00001 -0.00001 0.00015 0.00012 1.85991 A50 2.34846 -0.00008 0.00039 0.00003 0.00042 2.34888 A51 2.07493 0.00007 -0.00037 -0.00019 -0.00054 2.07439 A52 1.87648 0.00000 -0.00013 -0.00018 -0.00023 1.87625 A53 2.13254 -0.00002 0.00017 0.00014 0.00028 2.13282 A54 2.27412 0.00002 -0.00004 0.00005 -0.00004 2.27408 A55 1.89852 0.00003 0.00010 0.00016 0.00010 1.89862 A56 2.18581 -0.00001 0.00035 0.00079 0.00080 2.18661 A57 2.19095 -0.00001 0.00047 0.00079 0.00092 2.19187 A58 2.05159 -0.00002 0.00007 -0.00002 0.00006 2.05165 A59 2.11722 0.00003 -0.00029 -0.00008 -0.00038 2.11684 A60 2.11438 -0.00001 0.00023 0.00009 0.00031 2.11470 A61 2.11582 0.00002 -0.00015 -0.00006 -0.00021 2.11561 A62 2.08272 -0.00003 0.00028 0.00001 0.00029 2.08301 A63 2.08465 0.00001 -0.00013 0.00004 -0.00008 2.08457 A64 2.11374 -0.00003 0.00013 0.00006 0.00018 2.11393 A65 2.08156 0.00002 -0.00011 -0.00004 -0.00015 2.08141 A66 2.08788 0.00001 -0.00002 -0.00001 -0.00004 2.08785 A67 2.07774 -0.00002 0.00016 0.00006 0.00022 2.07796 A68 2.10255 0.00000 -0.00004 -0.00006 -0.00011 2.10244 A69 2.10289 0.00002 -0.00011 0.00000 -0.00011 2.10277 A70 2.10651 -0.00010 0.00065 0.00015 0.00080 2.10731 A71 2.07844 0.00012 -0.00070 -0.00006 -0.00076 2.07767 A72 2.09816 -0.00002 0.00006 -0.00007 -0.00001 2.09814 A73 2.12743 0.00002 -0.00012 0.00005 -0.00007 2.12737 A74 2.08317 -0.00003 0.00013 0.00007 0.00019 2.08336 A75 2.07252 0.00001 0.00000 -0.00012 -0.00012 2.07240 A76 2.03942 -0.00001 0.00014 0.00001 0.00015 2.03957 A77 2.12424 0.00001 -0.00011 0.00007 -0.00004 2.12421 A78 2.11949 0.00000 -0.00003 -0.00009 -0.00011 2.11938 A79 2.12249 0.00001 -0.00009 0.00000 -0.00008 2.12241 A80 2.24441 0.00000 -0.00002 -0.00009 -0.00011 2.24430 A81 1.91605 -0.00001 0.00011 0.00010 0.00020 1.91625 A82 2.13270 0.00000 -0.00003 0.00001 -0.00002 2.13268 A83 1.91235 0.00000 0.00005 0.00005 0.00009 1.91244 A84 2.23796 0.00000 -0.00002 -0.00005 -0.00007 2.23789 A85 2.04615 0.00000 0.00004 -0.00001 0.00003 2.04619 A86 2.11433 0.00001 -0.00001 -0.00003 -0.00004 2.11429 A87 2.12206 -0.00001 -0.00001 0.00000 -0.00001 2.12205 A88 1.84245 0.00001 0.00016 0.00018 0.00032 1.84277 A89 1.88652 -0.00001 0.00014 0.00006 0.00019 1.88671 A90 1.91068 0.00000 -0.00001 0.00008 0.00007 1.91075 A91 1.91251 -0.00001 0.00012 -0.00006 0.00007 1.91257 A92 1.90864 0.00000 -0.00005 -0.00003 -0.00008 1.90856 A93 1.90927 0.00002 -0.00012 -0.00002 -0.00014 1.90913 A94 1.93554 0.00000 -0.00008 -0.00003 -0.00010 1.93543 A95 1.84113 0.00000 0.00011 0.00011 0.00020 1.84133 D1 0.79239 -0.00001 0.00065 0.00063 0.00126 0.79364 D2 -2.77233 0.00002 -0.00208 0.00698 0.00490 -2.76744 D3 2.96323 -0.00001 0.00032 0.00112 0.00145 2.96468 D4 -0.60149 0.00002 -0.00241 0.00747 0.00509 -0.59640 D5 -1.25690 0.00000 0.00014 0.00149 0.00163 -1.25527 D6 1.46157 0.00003 -0.00259 0.00784 0.00526 1.46684 D7 -0.56444 0.00000 -0.00032 -0.00483 -0.00513 -0.56958 D8 2.60380 0.00001 -0.00108 -0.00376 -0.00485 2.59895 D9 -2.76931 0.00000 0.00015 -0.00473 -0.00453 -2.77384 D10 0.39894 0.00002 -0.00062 -0.00367 -0.00425 0.39469 D11 1.50236 -0.00002 0.00000 -0.00543 -0.00543 1.49693 D12 -1.61258 0.00000 -0.00077 -0.00437 -0.00514 -1.61772 D13 0.85421 -0.00003 0.00215 0.00056 0.00269 0.85690 D14 -1.29880 0.00001 0.00204 0.00129 0.00333 -1.29546 D15 2.98666 -0.00002 0.00239 0.00083 0.00322 2.98988 D16 3.04911 -0.00003 0.00186 0.00004 0.00185 3.05096 D17 0.89610 0.00002 0.00174 0.00077 0.00250 0.89860 D18 -1.10163 -0.00002 0.00210 0.00031 0.00238 -1.09925 D19 -1.22432 -0.00003 0.00227 0.00033 0.00259 -1.22173 D20 2.90586 0.00002 0.00216 0.00107 0.00324 2.90909 D21 0.90813 -0.00002 0.00251 0.00060 0.00312 0.91125 D22 -0.32427 0.00000 0.00001 0.00383 0.00384 -0.32043 D23 2.80529 0.00008 -0.00204 0.00505 0.00300 2.80828 D24 -3.07544 -0.00006 0.00269 -0.00204 0.00068 -3.07476 D25 0.05412 0.00002 0.00064 -0.00082 -0.00016 0.05396 D26 -0.00275 -0.00004 0.00138 -0.01074 -0.00937 -0.01212 D27 2.17726 -0.00007 0.00215 -0.01032 -0.00819 2.16907 D28 -2.07286 -0.00004 0.00153 -0.01069 -0.00917 -2.08202 D29 2.73145 0.00001 -0.00129 -0.00468 -0.00599 2.72546 D30 -1.37173 -0.00002 -0.00052 -0.00427 -0.00480 -1.37653 D31 0.66134 0.00001 -0.00114 -0.00464 -0.00578 0.65556 D32 -0.36114 0.00008 -0.00102 -0.00420 -0.00522 -0.36637 D33 -2.46711 0.00004 -0.00065 -0.00390 -0.00456 -2.47167 D34 1.82824 -0.00001 0.00017 -0.00555 -0.00540 1.82284 D35 2.79187 0.00000 0.00092 -0.00535 -0.00442 2.78745 D36 0.68591 -0.00003 0.00129 -0.00505 -0.00376 0.68215 D37 -1.30193 -0.00009 0.00211 -0.00670 -0.00460 -1.30652 D38 0.58884 -0.00008 0.00132 -0.00025 0.00105 0.58989 D39 -2.74407 -0.00003 0.00043 0.00372 0.00413 -2.73994 D40 2.66537 -0.00003 0.00085 -0.00021 0.00063 2.66600 D41 -0.66754 0.00001 -0.00004 0.00376 0.00371 -0.66383 D42 -1.56862 -0.00001 0.00045 0.00072 0.00117 -1.56744 D43 1.38166 0.00003 -0.00044 0.00469 0.00425 1.38591 D44 -0.10641 0.00005 -0.00062 0.00476 0.00413 -0.10227 D45 3.00760 0.00003 0.00016 0.00366 0.00384 3.01144 D46 -3.05207 -0.00002 0.00039 0.00065 0.00103 -3.05104 D47 0.06194 -0.00003 0.00118 -0.00045 0.00074 0.06268 D48 -1.04056 -0.00005 0.00819 -0.00096 0.00723 -1.03333 D49 1.05830 -0.00004 0.00788 -0.00078 0.00709 1.06539 D50 -3.12976 -0.00004 0.00780 -0.00109 0.00671 -3.12305 D51 1.91260 0.00000 0.00721 0.00297 0.01019 1.92279 D52 -2.27173 0.00002 0.00690 0.00315 0.01005 -2.26167 D53 -0.17660 0.00002 0.00682 0.00284 0.00967 -0.16693 D54 0.36058 0.00000 0.00039 0.00711 0.00748 0.36807 D55 -2.83009 -0.00003 0.00113 0.00450 0.00562 -2.82447 D56 -1.81646 0.00008 -0.00011 0.00745 0.00733 -1.80913 D57 1.27605 0.00006 0.00063 0.00484 0.00547 1.28152 D58 2.38992 0.00001 0.00030 0.00622 0.00649 2.39641 D59 -0.80075 -0.00002 0.00104 0.00361 0.00463 -0.79613 D60 -1.36255 0.00002 0.00280 -0.01091 -0.00807 -1.37062 D61 1.79276 0.00000 0.00297 -0.01283 -0.00981 1.78295 D62 0.79082 -0.00001 0.00349 -0.01126 -0.00781 0.78301 D63 -2.33706 -0.00003 0.00366 -0.01317 -0.00955 -2.34661 D64 2.89670 0.00002 0.00323 -0.00991 -0.00669 2.89001 D65 -0.23117 0.00000 0.00339 -0.01182 -0.00843 -0.23961 D66 -0.05437 0.00003 -0.00084 0.00012 -0.00070 -0.05507 D67 3.09350 -0.00001 0.00112 -0.00110 0.00002 3.09352 D68 3.13064 0.00005 -0.00148 0.00241 0.00093 3.13157 D69 -0.00469 0.00001 0.00048 0.00118 0.00165 -0.00304 D70 -3.08644 0.00001 -0.00099 0.00026 -0.00072 -3.08716 D71 -0.07371 0.00004 0.00065 0.01441 0.01507 -0.05865 D72 0.01298 -0.00001 -0.00033 -0.00200 -0.00234 0.01064 D73 3.02571 0.00002 0.00130 0.01214 0.01345 3.03916 D74 -0.56849 -0.00002 -0.00036 -0.00432 -0.00467 -0.57316 D75 1.55367 -0.00005 -0.00023 -0.00524 -0.00548 1.54819 D76 -2.64670 -0.00001 -0.00064 -0.00472 -0.00535 -2.65205 D77 2.56497 0.00003 -0.00289 -0.00273 -0.00562 2.55935 D78 -1.59606 0.00000 -0.00276 -0.00365 -0.00643 -1.60249 D79 0.48675 0.00004 -0.00317 -0.00313 -0.00630 0.48045 D80 -0.00501 0.00000 -0.00043 0.00005 -0.00038 -0.00539 D81 3.13453 0.00000 0.00004 0.00037 0.00042 3.13494 D82 -3.13925 -0.00005 0.00185 -0.00138 0.00049 -3.13876 D83 0.00029 -0.00005 0.00233 -0.00106 0.00128 0.00158 D84 0.01275 -0.00001 0.00023 -0.00125 -0.00102 0.01173 D85 -3.13921 0.00000 0.00029 -0.00024 0.00005 -3.13916 D86 -3.12717 0.00000 -0.00016 -0.00151 -0.00166 -3.12884 D87 0.00405 0.00000 -0.00010 -0.00050 -0.00059 0.00346 D88 3.13950 0.00000 -0.00033 0.00020 -0.00013 3.13937 D89 0.00211 -0.00001 0.00002 0.00002 0.00004 0.00215 D90 -0.00434 0.00000 0.00020 0.00055 0.00074 -0.00360 D91 3.14145 -0.00001 0.00055 0.00037 0.00091 -3.14082 D92 -0.01582 0.00001 0.00005 0.00198 0.00204 -0.01378 D93 -3.02808 -0.00002 -0.00158 -0.01221 -0.01380 -3.04188 D94 3.13728 0.00001 -0.00002 0.00086 0.00084 3.13812 D95 0.12502 -0.00002 -0.00165 -0.01333 -0.01499 0.11003 D96 -0.00048 0.00000 -0.00007 0.00011 0.00005 -0.00043 D97 3.14072 0.00000 -0.00014 -0.00023 -0.00037 3.14035 D98 3.12816 0.00000 0.00001 0.00138 0.00139 3.12954 D99 -0.01384 0.00001 -0.00007 0.00104 0.00097 -0.01287 D100 -0.00276 0.00000 0.00013 0.00021 0.00034 -0.00242 D101 3.13948 0.00000 0.00007 0.00005 0.00012 3.13959 D102 3.13923 0.00000 0.00021 0.00055 0.00076 3.13999 D103 -0.00172 0.00000 0.00015 0.00039 0.00053 -0.00118 D104 0.00243 0.00000 -0.00003 -0.00015 -0.00018 0.00225 D105 -3.14052 0.00000 -0.00024 -0.00018 -0.00042 -3.14095 D106 -3.13981 0.00000 0.00003 0.00001 0.00004 -3.13977 D107 0.00043 0.00000 -0.00018 -0.00001 -0.00020 0.00023 D108 0.00125 0.00000 -0.00014 -0.00024 -0.00037 0.00088 D109 3.13864 0.00001 -0.00048 -0.00006 -0.00054 3.13810 D110 -3.13898 0.00000 0.00008 -0.00021 -0.00013 -3.13911 D111 -0.00159 0.00000 -0.00027 -0.00003 -0.00030 -0.00189 D112 -3.13441 -0.00003 0.00094 -0.00244 -0.00151 -3.13592 D113 -0.00571 -0.00003 0.00139 -0.00243 -0.00104 -0.00675 D114 -0.00669 -0.00001 0.00076 -0.00051 0.00025 -0.00644 D115 3.12201 -0.00001 0.00121 -0.00049 0.00072 3.12273 D116 3.12978 0.00003 -0.00079 0.00272 0.00192 3.13170 D117 -0.04976 0.00001 -0.00017 0.00156 0.00138 -0.04838 D118 0.00183 0.00001 -0.00063 0.00081 0.00018 0.00201 D119 3.10548 0.00000 -0.00002 -0.00035 -0.00036 3.10512 D120 0.00592 0.00001 -0.00042 -0.00005 -0.00048 0.00544 D121 3.13835 0.00001 -0.00033 0.00018 -0.00016 3.13819 D122 -3.12286 0.00000 -0.00087 -0.00007 -0.00094 -3.12380 D123 0.00957 0.00001 -0.00078 0.00016 -0.00062 0.00895 D124 -0.00054 0.00000 -0.00001 0.00029 0.00028 -0.00025 D125 3.11492 0.00001 -0.00010 0.00083 0.00074 3.11565 D126 -3.13299 0.00000 -0.00010 0.00006 -0.00003 -3.13303 D127 -0.01754 0.00001 -0.00018 0.00060 0.00042 -0.01712 D128 -0.00425 0.00000 0.00010 0.00004 0.00014 -0.00410 D129 3.11873 0.00001 -0.00004 0.00056 0.00052 3.11925 D130 -3.12413 -0.00001 0.00018 -0.00041 -0.00023 -3.12436 D131 -0.00115 0.00000 0.00003 0.00012 0.00015 -0.00101 D132 3.03638 -0.00002 0.00134 0.00063 0.00197 3.03835 D133 -0.12887 -0.00001 0.00126 0.00112 0.00238 -0.12649 D134 0.00351 0.00000 0.00022 -0.00059 -0.00037 0.00313 D135 -3.09996 0.00001 -0.00040 0.00058 0.00017 -3.09979 D136 -3.11575 -0.00001 0.00039 -0.00122 -0.00083 -3.11658 D137 0.06396 0.00000 -0.00023 -0.00005 -0.00028 0.06368 D138 0.13096 0.00001 -0.00129 -0.00130 -0.00260 0.12837 D139 -3.03069 0.00002 -0.00145 -0.00073 -0.00219 -3.03288 D140 -0.20967 -0.00002 0.00207 0.00200 0.00407 -0.20560 D141 -2.28723 -0.00001 0.00206 0.00195 0.00401 -2.28322 D142 1.86970 0.00000 0.00208 0.00197 0.00406 1.87375 D143 0.20891 0.00001 -0.00205 -0.00193 -0.00399 0.20492 D144 2.28777 0.00001 -0.00201 -0.00182 -0.00384 2.28393 D145 -1.87251 0.00002 -0.00222 -0.00189 -0.00410 -1.87661 Item Value Threshold Converged? Maximum Force 0.000277 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.042615 0.001800 NO RMS Displacement 0.010086 0.001200 NO Predicted change in Energy=-1.636821D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.395430 -0.555436 0.160182 2 7 0 -0.037824 0.160240 1.388073 3 6 0 0.421763 1.428646 1.604509 4 6 0 1.657332 1.854321 0.819793 5 7 0 2.469206 0.762022 0.315002 6 6 0 1.909332 -0.414005 -0.086872 7 8 0 2.535899 -1.310447 -0.639887 8 6 0 3.868926 1.040380 0.024729 9 1 0 3.962442 1.835159 -0.727413 10 1 0 4.387621 1.359046 0.936432 11 1 0 4.321872 0.126816 -0.359024 12 1 0 2.257660 2.458839 1.505310 13 1 0 1.333322 2.528150 0.008490 14 8 0 -0.105324 2.228578 2.370970 15 6 0 -1.303224 -0.177469 2.113498 16 6 0 -2.004779 -1.287125 1.398333 17 6 0 -1.432954 -2.174503 0.529484 18 6 0 0.011025 -2.043160 0.163932 19 1 0 0.668276 -2.588374 0.854171 20 1 0 0.228171 -2.439973 -0.830984 21 6 0 -2.459648 -3.101992 0.133943 22 6 0 -3.646124 -2.711894 0.820574 23 7 0 -3.340808 -1.593905 1.576790 24 1 0 -3.959933 -1.141513 2.231862 25 6 0 -4.852700 -3.401180 0.672992 26 6 0 -4.865700 -4.500146 -0.179455 27 6 0 -3.705163 -4.901822 -0.871219 28 6 0 -2.506810 -4.214556 -0.722954 29 1 0 -1.617211 -4.535361 -1.259027 30 1 0 -3.751444 -5.764865 -1.529700 31 1 0 -5.787900 -5.058523 -0.314367 32 1 0 -5.748576 -3.091272 1.204922 33 6 0 -1.043740 -0.510389 3.589354 34 6 0 -0.547138 -1.763527 3.963002 35 6 0 -0.307262 -2.096177 5.306453 36 6 0 -0.591331 -1.127490 6.249627 37 6 0 -1.091343 0.119554 5.886588 38 6 0 -1.327224 0.462446 4.570978 39 1 0 -1.680472 1.449109 4.296331 40 8 0 -1.310559 0.875522 7.016550 41 6 0 -0.763538 0.116581 8.098740 42 8 0 -0.476199 -1.202611 7.617054 43 1 0 -1.496588 0.055189 8.908387 44 1 0 0.166308 0.588535 8.446742 45 1 0 0.074932 -3.069884 5.593142 46 1 0 -0.350425 -2.507979 3.197797 47 1 0 -1.919032 0.729972 2.091791 48 1 0 -0.110749 -0.096762 -0.706205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.485806 0.000000 3 C 2.454252 1.366352 0.000000 4 C 2.799002 2.463007 1.524338 0.000000 5 N 2.461749 2.792637 2.509828 1.451576 0.000000 6 C 1.540434 2.509311 2.910154 2.455779 1.363085 7 O 2.406607 3.591600 4.124258 3.594204 2.282846 8 C 3.824937 4.230372 3.811743 2.487122 1.456351 9 H 4.384785 4.825222 4.259052 2.776283 2.113766 10 H 4.495041 4.607133 4.022337 2.777297 2.103076 11 H 4.018953 4.696852 4.556432 3.387279 2.071273 12 H 3.789871 3.250623 2.107524 1.093512 2.083452 13 H 3.226632 3.064357 2.141758 1.103287 2.122119 14 O 3.590135 2.290996 1.226855 2.377640 3.606382 15 C 2.616052 1.497173 2.411277 3.816639 4.283510 16 C 2.798105 2.442106 3.647742 4.859470 5.038764 17 C 2.469970 2.852120 4.192653 5.085820 4.888357 18 C 1.536589 2.521088 3.781191 4.281454 3.732898 19 H 2.165387 2.887647 4.093925 4.551588 3.841771 20 H 2.135852 3.428713 4.575512 4.817523 4.072873 21 C 3.825847 4.252085 5.567025 6.479579 6.265539 22 C 4.628238 4.646615 5.857160 6.998354 7.051308 23 N 4.128519 3.744642 4.826336 6.119208 6.395214 24 H 4.858450 4.217758 5.118452 6.520937 6.973637 25 C 5.992004 6.031425 7.212136 8.367936 8.430345 26 C 6.584496 6.890917 8.141890 9.161206 9.040782 27 C 6.063804 6.646672 7.952079 8.789843 8.462214 28 C 4.753114 5.448960 6.770477 7.520068 7.113678 29 H 4.680244 5.616963 6.922906 7.474768 6.873037 30 H 6.869528 7.577021 8.887380 9.634676 9.203242 31 H 7.663978 7.949664 9.182884 10.222779 10.121988 32 H 6.728355 6.574083 7.659139 8.913736 9.119856 33 C 3.719202 2.511423 3.138019 4.534105 4.968017 34 C 4.099922 3.254311 4.085490 5.275251 5.365131 35 C 5.417727 4.529649 5.163356 6.292550 6.386913 36 C 6.195344 5.059578 5.397899 6.590203 6.939518 37 C 5.954648 4.620411 4.726459 6.019721 6.643255 38 C 4.843423 3.447429 3.576652 4.991620 5.711038 39 H 5.043343 3.580146 3.415512 4.836470 5.791623 40 O 7.208871 5.814743 5.709385 6.940188 7.694819 41 C 8.050808 6.749934 6.730638 7.865330 8.453034 42 O 7.535484 6.391381 6.624240 7.752389 8.115119 43 H 8.971271 7.661211 7.675487 8.866196 9.490701 44 H 8.368288 7.074597 6.898348 7.873736 8.453321 45 H 5.995184 5.303681 6.022148 7.038228 6.948008 46 H 3.687253 3.239169 4.316464 5.358699 5.191698 47 H 3.277213 2.087764 2.490966 3.958853 4.734410 48 H 1.103280 2.111249 2.819546 3.043273 2.904573 6 7 8 9 10 6 C 0.000000 7 O 1.225568 0.000000 8 C 2.442887 2.782995 0.000000 9 H 3.111959 3.455072 1.098243 0.000000 10 H 3.214464 3.611073 1.096264 1.782088 0.000000 11 H 2.487348 2.309612 1.089507 1.784190 1.789112 12 H 3.302970 4.345894 2.607743 2.877553 2.463716 13 H 2.999527 4.074483 2.939900 2.816747 3.399504 14 O 4.133167 5.344717 4.765639 5.128496 4.795887 15 C 3.901038 4.858357 5.709400 6.312582 6.010996 16 C 4.276499 4.977212 6.465638 7.062236 6.933855 17 C 3.827548 4.226797 6.220947 6.838675 6.821339 18 C 2.514084 2.749178 4.940749 5.607990 5.596995 19 H 2.674633 2.711701 4.909174 5.737646 5.424244 20 H 2.735791 2.576423 5.108835 5.677346 5.904009 21 C 5.134396 5.363202 7.564523 8.146203 8.211573 22 C 6.080036 6.504952 8.437351 8.997901 9.007054 23 N 5.632398 6.287263 7.831258 8.390786 8.298107 24 H 6.352485 7.104316 8.421587 8.965596 8.809801 25 C 7.431399 7.790136 9.808897 10.348290 10.397725 26 C 7.912407 8.072784 10.345666 10.879910 11.009055 27 C 7.230370 7.204328 9.668469 10.207828 10.390342 28 C 5.860981 5.819765 8.295986 8.857217 9.019522 29 H 5.549417 5.294500 7.926829 8.485203 8.696096 30 H 7.921985 7.756564 10.334294 10.858548 11.093975 31 H 8.992813 9.134531 11.426543 11.948331 12.095078 32 H 8.214625 8.672208 10.533744 11.059273 11.073388 33 C 4.716414 5.598248 6.264640 7.014123 6.327121 34 C 4.925133 5.558505 6.547786 7.435512 6.577418 35 C 6.068851 6.637763 7.427997 8.372175 7.285436 36 C 6.849350 7.568252 7.958825 8.842693 7.694340 37 C 6.706040 7.602411 7.733924 8.498768 7.487284 38 C 5.739254 6.724580 6.928373 7.611692 6.831784 39 H 5.964090 7.054019 7.014946 7.565020 6.936771 40 O 7.905010 8.842777 8.702861 9.417771 8.346908 41 C 8.627282 9.449142 9.354291 10.158217 8.909366 42 O 8.103280 8.789848 9.030754 9.927724 8.651563 43 H 9.629908 10.454446 10.424909 11.216860 9.993800 44 H 8.767314 9.580601 9.211072 10.006489 8.649736 45 H 6.533092 6.928393 7.892774 8.895033 7.739487 46 H 4.503363 4.949016 6.360985 7.271241 6.520485 47 H 4.551004 5.609972 6.153825 6.615217 6.442396 48 H 2.136573 2.912417 4.202995 4.508177 5.005294 11 12 13 14 15 11 H 0.000000 12 H 3.629744 0.000000 13 H 3.851351 1.760590 0.000000 14 O 5.609842 2.527070 2.782221 0.000000 15 C 6.152045 4.472126 4.324674 2.700059 0.000000 16 C 6.716699 5.675568 5.256510 4.112677 1.494983 17 C 6.261273 6.003393 5.480754 4.953866 2.552269 18 C 4.854450 5.207174 4.761251 4.809605 3.001477 19 H 4.710930 5.331461 5.228411 5.109027 3.359342 20 H 4.854847 5.794433 5.158325 5.670898 4.016723 21 C 7.527099 7.420005 6.789761 6.241963 3.716018 22 C 8.540414 7.877817 7.274092 6.272898 3.685667 23 N 8.088567 6.911779 6.426382 5.070548 2.538916 24 H 8.769814 7.221418 6.813835 5.121999 2.828691 25 C 9.883551 9.251475 8.594497 7.557439 5.006611 26 C 10.288465 10.099909 9.373374 8.627953 6.052636 27 C 9.485928 9.766395 9.020238 8.620512 6.082545 28 C 8.100053 8.497031 7.793953 7.540124 5.078597 29 H 7.603855 8.460202 7.759216 7.823908 5.519396 30 H 10.062843 10.627790 9.848602 9.612728 7.105327 31 H 11.362096 11.160331 10.410266 9.623125 7.059145 32 H 10.687186 9.746476 9.119355 7.842625 5.392301 33 C 6.692197 4.904976 5.263623 3.141182 1.535031 34 C 6.779422 5.633428 6.131296 4.320493 2.551061 35 C 7.646451 6.463411 7.221103 5.230807 3.855950 36 C 8.329893 6.594471 7.484637 5.152026 4.303126 37 C 8.265024 5.990298 6.799439 4.216609 3.790690 38 C 7.505322 5.122040 5.671149 3.074459 2.539542 39 H 7.710313 4.931353 5.350969 2.606853 2.748242 40 O 9.310420 6.753728 7.670345 4.986458 5.014854 41 C 9.868904 7.621491 8.698542 6.140124 6.016714 42 O 9.402483 7.631095 8.665056 6.279491 5.658977 43 H 10.942784 8.641613 9.660854 7.028305 6.801621 44 H 9.747995 7.487007 8.736597 6.299090 6.546470 45 H 7.980206 7.213977 8.006865 6.203917 4.730043 46 H 6.436107 5.859684 6.194294 4.814425 2.741316 47 H 6.731952 4.558256 4.260445 2.369240 1.096878 48 H 4.451815 4.126895 3.079983 3.856973 3.062554 16 17 18 19 20 16 C 0.000000 17 C 1.367232 0.000000 18 C 2.481693 1.495310 0.000000 19 H 3.022347 2.166074 1.098029 0.000000 20 H 3.359312 2.163488 1.092918 1.747988 0.000000 21 C 2.258170 1.439023 2.688168 3.250606 2.931505 22 C 2.248952 2.296006 3.775330 4.316298 4.220396 23 N 1.382365 2.252521 3.665076 4.193315 4.387575 24 H 2.130399 3.217264 4.567035 5.041007 5.348573 25 C 3.620222 3.635932 5.075351 5.583427 5.385268 26 C 4.582335 4.206537 5.471484 5.945430 5.533202 27 C 4.594367 3.816172 4.801409 5.239845 4.640413 28 C 3.649897 2.623658 3.441078 3.900380 3.262045 29 H 4.214594 2.967553 3.299549 3.671487 2.824767 30 H 5.627999 4.744084 5.556586 5.941958 5.232633 31 H 5.609705 5.291050 6.553526 7.010658 6.581550 32 H 4.160333 4.463326 5.946025 6.446078 6.347489 33 C 2.515450 3.504793 3.898132 3.838000 4.988029 34 C 2.988177 3.569681 3.850023 3.438376 4.903161 35 C 4.336996 4.908437 5.152635 4.584402 6.170334 36 C 5.055528 5.875764 6.183605 5.729898 7.247706 37 C 4.791403 5.837634 6.216216 5.979494 7.308767 38 C 3.685886 4.826837 5.243189 5.206167 6.326490 39 H 3.998818 5.232683 5.668672 5.802271 6.712469 40 O 6.059979 7.169356 7.564633 7.340931 8.657019 41 C 6.957479 7.936676 8.259879 7.864518 9.341275 42 O 6.404389 7.217591 7.516179 6.997625 8.567179 43 H 7.645978 8.670733 9.118195 8.749026 10.200783 44 H 7.609980 8.536686 8.692231 8.245717 9.759708 45 H 5.009975 5.358737 5.525810 4.800183 6.456754 46 H 2.732296 2.898788 3.090476 2.556716 4.070685 47 H 2.134694 3.333625 3.889991 4.386033 4.816809 48 H 3.071383 2.755387 2.135517 3.041346 2.370880 21 22 23 24 25 21 C 0.000000 22 C 1.425259 0.000000 23 N 2.265519 1.383828 0.000000 24 H 3.239691 2.134551 1.008511 0.000000 25 C 2.471192 1.397399 2.523670 2.886729 0.000000 26 C 2.800382 2.384381 3.722355 4.232645 1.390886 27 C 2.408536 2.767930 4.131321 4.882002 2.439951 28 C 1.405096 2.436905 3.584994 4.504009 2.848412 29 H 2.169011 3.430198 4.434501 5.403041 3.935410 30 H 3.395194 3.854285 5.216877 5.963908 3.413448 31 H 3.886677 3.373717 4.644170 5.016743 2.143890 32 H 3.458925 2.170705 2.859675 2.838206 1.087008 33 C 4.545445 4.391488 3.240516 3.278000 5.600895 34 C 4.484515 4.514196 3.677957 3.876973 5.660737 35 C 5.692038 5.625853 4.833742 4.868932 6.620650 36 C 6.692597 6.427807 5.441743 5.243101 7.377519 37 C 6.733762 6.341018 5.154648 4.814159 7.329731 38 C 5.803006 5.433163 4.153102 3.869794 6.523104 39 H 6.216519 5.767029 4.405968 4.021107 6.834978 40 O 8.031893 7.530905 6.309593 5.829310 8.430757 41 C 8.756368 8.323537 7.218304 6.798529 9.178105 42 O 7.971115 7.649739 6.696558 6.414081 8.497498 43 H 9.374761 8.814192 7.737763 7.216381 9.541054 44 H 9.466693 9.142533 8.016181 7.657916 10.076679 45 H 6.018969 6.062328 5.475114 5.594368 6.971312 46 H 3.766812 4.068710 3.522156 3.978544 5.238601 47 H 4.336979 4.055278 2.772558 2.772607 5.261731 48 H 3.905711 4.654980 4.229277 4.953782 5.942008 26 27 28 29 30 26 C 0.000000 27 C 1.409513 0.000000 28 C 2.437481 1.389376 0.000000 29 H 3.423360 2.155047 1.087049 0.000000 30 H 2.159686 1.086546 2.145556 2.477881 0.000000 31 H 1.086480 2.161581 3.412444 4.308216 2.474491 32 H 2.163539 3.429868 3.935419 5.022411 4.314487 33 C 6.688009 6.801806 5.870045 6.327406 7.819584 34 C 6.580199 6.572040 5.639685 6.008137 7.513193 35 C 7.526859 7.588215 6.758646 7.125385 8.488501 36 C 8.424852 8.639906 7.862310 8.309386 9.592157 37 C 8.507895 8.815568 8.029577 8.544272 9.833812 38 C 7.727532 8.002966 7.161807 7.684473 9.048454 39 H 8.097653 8.434292 7.612698 8.165775 9.501210 40 O 9.660193 10.066217 9.340226 9.892262 11.094640 41 C 10.328136 10.691009 9.980983 10.485090 11.671582 42 O 9.535566 9.806180 9.096754 9.549553 10.733336 43 H 10.709382 11.184385 10.583667 11.156344 12.161870 44 H 11.208348 11.487242 10.691051 11.119227 12.459690 45 H 7.731647 7.709285 6.918723 7.208550 8.522849 46 H 5.980156 5.791515 4.789018 5.057500 6.672591 47 H 6.418376 6.609599 5.719846 6.248425 7.658710 48 H 6.502062 6.002969 4.764202 4.719767 6.786766 31 32 33 34 35 31 H 0.000000 32 H 2.485933 0.000000 33 C 7.644058 5.872134 0.000000 34 C 7.524525 6.035302 1.398778 0.000000 35 C 8.390858 6.886267 2.450623 1.404656 0.000000 36 C 9.248965 7.476808 2.768129 2.373847 1.381530 37 C 9.344623 7.342835 2.382515 2.746331 2.420909 38 C 8.616572 6.596029 1.410800 2.435800 2.850930 39 H 8.970997 6.835301 2.178274 3.422950 3.933841 40 O 10.440393 8.319042 3.706429 4.107498 3.572398 41 C 11.081799 9.092065 4.561377 4.548181 3.591844 42 O 10.295129 8.513545 4.125972 3.697534 2.483119 43 H 11.385280 9.344677 5.368153 5.354065 4.360826 44 H 12.004120 10.048423 5.125044 5.113230 4.158529 45 H 8.557227 7.291788 3.437675 2.179656 1.084605 46 H 6.957493 5.783755 2.150435 1.085562 2.148924 47 H 7.366438 5.482139 2.132446 3.406033 4.573727 48 H 7.550010 6.663677 4.415132 4.976951 6.339428 36 37 38 39 40 36 C 0.000000 37 C 1.391735 0.000000 38 C 2.426375 1.379872 0.000000 39 H 3.411811 2.154927 1.083383 0.000000 40 O 2.262192 1.377083 2.480269 2.804537 0.000000 41 C 2.235304 2.236309 3.589215 4.132156 1.430510 42 O 1.374321 2.262970 3.574247 4.416910 2.318490 43 H 3.047495 3.049530 4.359778 4.821606 2.070411 44 H 2.888958 2.890678 4.155489 4.623537 2.075800 45 H 2.155870 3.408639 3.935508 5.018413 4.417228 46 H 3.358192 3.831773 3.415141 4.316753 5.191610 47 H 4.743475 3.931688 2.562845 2.331108 4.964340 48 H 7.048188 6.668829 5.444372 5.466180 7.875648 41 42 43 44 45 41 C 0.000000 42 O 1.433475 0.000000 43 H 1.093920 2.071423 0.000000 44 H 1.099300 2.075910 1.806322 0.000000 45 H 4.139397 2.808323 4.819399 4.640627 0.000000 46 H 5.574784 4.609733 6.363518 6.116113 2.496867 47 H 6.147751 6.028696 6.862928 6.689847 5.538435 48 H 8.831687 8.404351 9.715145 9.182747 6.968193 46 47 48 46 H 0.000000 47 H 3.764055 0.000000 48 H 4.594850 3.432516 0.000000 Stoichiometry C22H19N3O4 Framework group C1[X(C22H19N3O4)] Deg. of freedom 138 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 1.172574 2.091988 -0.080299 2 7 0 -0.050675 1.451413 -0.628883 3 6 0 -0.956825 2.229238 -1.292808 4 6 0 -0.873602 3.732987 -1.057388 5 7 0 -0.193289 4.125525 0.163333 6 6 0 0.855007 3.407122 0.656256 7 8 0 1.540972 3.770320 1.604705 8 6 0 -0.503633 5.436444 0.716628 9 1 0 -0.272767 6.231038 -0.005492 10 1 0 -1.567747 5.495770 0.973409 11 1 0 0.101726 5.576651 1.611563 12 1 0 -1.906147 4.091298 -1.022296 13 1 0 -0.411162 4.194470 -1.946446 14 8 0 -1.806122 1.789974 -2.061518 15 6 0 -0.116153 -0.006544 -0.962952 16 6 0 1.205390 -0.642446 -0.672906 17 6 0 2.166929 -0.155290 0.168192 18 6 0 1.973935 1.163738 0.845593 19 1 0 1.452070 1.067628 1.806887 20 1 0 2.920916 1.661691 1.068616 21 6 0 3.236215 -1.118008 0.192496 22 6 0 2.842522 -2.184378 -0.667285 23 7 0 1.602795 -1.861161 -1.190340 24 1 0 1.034934 -2.461759 -1.768190 25 6 0 3.649406 -3.305035 -0.881270 26 6 0 4.872089 -3.353162 -0.219989 27 6 0 5.283263 -2.308490 0.632258 28 6 0 4.479232 -1.195181 0.843072 29 1 0 4.805224 -0.396990 1.505110 30 1 0 6.245240 -2.378760 1.132504 31 1 0 5.521821 -4.211996 -0.363829 32 1 0 3.333807 -4.110482 -1.539479 33 6 0 -1.270578 -0.707993 -0.233848 34 6 0 -1.152536 -1.067047 1.112898 35 6 0 -2.190812 -1.715559 1.801719 36 6 0 -3.338961 -1.991107 1.084465 37 6 0 -3.461994 -1.642619 -0.257305 38 6 0 -2.452865 -1.000905 -0.945716 39 1 0 -2.573518 -0.700016 -1.979461 40 8 0 -4.687027 -2.056442 -0.731014 41 6 0 -5.403312 -2.526264 0.414656 42 8 0 -4.478604 -2.634064 1.504675 43 1 0 -5.827858 -3.511467 0.200654 44 1 0 -6.192962 -1.807429 0.675790 45 1 0 -2.094946 -1.995433 2.845198 46 1 0 -0.229995 -0.850827 1.642626 47 1 0 -0.331512 -0.064270 -2.036930 48 1 0 1.835558 2.353208 -0.922583 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1787795 0.1396499 0.0896328 Standard basis: 6-31G(d) (6D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 888 primitive gaussians, 473 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2717.4096054117 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 473 RedAO= T EigKep= 3.44D-04 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-13362/179473/Gau-10091.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000290 0.000485 -0.003822 Ang= -0.44 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1314.94022717 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0093 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 0.000205426 0.000028142 0.000137977 2 7 -0.000300648 -0.000313874 -0.000178528 3 6 -0.000127905 0.000869107 0.000013460 4 6 -0.000077262 0.000020370 0.000235950 5 7 -0.000053316 0.000089524 -0.000348485 6 6 -0.000174702 0.000037342 0.000279616 7 8 0.000135595 -0.000087431 -0.000120249 8 6 -0.000116339 -0.000120076 0.000124962 9 1 0.000030833 -0.000073218 -0.000076321 10 1 -0.000030326 -0.000018146 -0.000003049 11 1 0.000087492 0.000054200 -0.000035194 12 1 0.000067959 0.000100235 0.000092896 13 1 0.000032202 -0.000128572 0.000032401 14 8 0.000204602 -0.000456536 -0.000203556 15 6 0.000144888 0.000029205 -0.000146964 16 6 -0.000146565 0.000176140 0.000140333 17 6 0.000301990 0.000496791 -0.000052978 18 6 -0.000030354 -0.000392002 -0.000073319 19 1 -0.000015128 -0.000000728 0.000068949 20 1 -0.000052096 0.000077156 -0.000001963 21 6 -0.000419427 -0.000286988 0.000106234 22 6 0.000310897 0.000072676 -0.000043124 23 7 0.000088689 -0.000172898 -0.000097885 24 1 -0.000049836 0.000003735 0.000032670 25 6 -0.000130153 0.000027946 0.000075853 26 6 0.000122417 -0.000053228 -0.000099489 27 6 -0.000187512 -0.000092966 -0.000010846 28 6 0.000247798 0.000110303 0.000006736 29 1 0.000000254 0.000026604 -0.000018696 30 1 0.000010077 0.000005889 -0.000006636 31 1 -0.000030705 0.000012519 0.000025526 32 1 -0.000023638 -0.000028547 -0.000039957 33 6 0.000019323 0.000031709 0.000093102 34 6 0.000035877 -0.000058596 -0.000077596 35 6 0.000061372 0.000001840 0.000136812 36 6 0.000019140 -0.000155854 -0.000046044 37 6 -0.000047858 0.000143060 0.000013484 38 6 -0.000002089 0.000035806 0.000170492 39 1 -0.000007405 -0.000028736 0.000012905 40 8 -0.000047164 -0.000049813 -0.000121036 41 6 0.000092302 -0.000131046 0.000035025 42 8 -0.000067373 0.000090990 0.000038865 43 1 0.000003358 0.000005280 0.000002166 44 1 0.000008772 0.000020811 -0.000008226 45 1 0.000013162 0.000003841 0.000003760 46 1 -0.000079750 0.000013358 -0.000011884 47 1 -0.000038453 0.000021300 -0.000061157 48 1 0.000011578 0.000043378 0.000003006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000869107 RMS 0.000149798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000513964 RMS 0.000072663 Search for a local minimum. Step number 33 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 DE= -4.76D-06 DEPred=-1.64D-06 R= 2.91D+00 TightC=F SS= 1.41D+00 RLast= 5.64D-02 DXNew= 4.5551D+00 1.6923D-01 Trust test= 2.91D+00 RLast= 5.64D-02 DXMaxT set to 2.71D+00 ITU= 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 0 -1 1 1 ITU= 0 -1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00034 0.00131 0.00159 0.00461 0.00661 Eigenvalues --- 0.00755 0.00978 0.01318 0.01378 0.01407 Eigenvalues --- 0.01697 0.01743 0.01986 0.02218 0.02552 Eigenvalues --- 0.02650 0.02752 0.02788 0.02810 0.02817 Eigenvalues --- 0.02817 0.02820 0.02828 0.02856 0.02858 Eigenvalues --- 0.02865 0.02866 0.02876 0.02882 0.02917 Eigenvalues --- 0.03039 0.03143 0.03503 0.03794 0.04096 Eigenvalues --- 0.04831 0.05325 0.05867 0.05969 0.06248 Eigenvalues --- 0.06556 0.06712 0.07336 0.07505 0.07541 Eigenvalues --- 0.07783 0.08768 0.09795 0.09968 0.10589 Eigenvalues --- 0.11780 0.11855 0.12039 0.15770 0.15807 Eigenvalues --- 0.15956 0.15995 0.15997 0.16000 0.16003 Eigenvalues --- 0.16012 0.16042 0.16417 0.17366 0.18097 Eigenvalues --- 0.18882 0.19737 0.19933 0.21648 0.21975 Eigenvalues --- 0.22051 0.22435 0.22509 0.23303 0.23566 Eigenvalues --- 0.23623 0.23835 0.24214 0.24613 0.24745 Eigenvalues --- 0.24915 0.25118 0.25697 0.27053 0.27747 Eigenvalues --- 0.28406 0.28443 0.30298 0.30736 0.31340 Eigenvalues --- 0.31656 0.31763 0.31833 0.32065 0.32116 Eigenvalues --- 0.32154 0.32194 0.32236 0.32272 0.32728 Eigenvalues --- 0.32969 0.33252 0.33308 0.33328 0.33356 Eigenvalues --- 0.33375 0.33427 0.33680 0.34479 0.34591 Eigenvalues --- 0.35480 0.36720 0.37306 0.37785 0.39605 Eigenvalues --- 0.41536 0.43728 0.45775 0.48422 0.49473 Eigenvalues --- 0.49724 0.50581 0.50980 0.51566 0.52601 Eigenvalues --- 0.53176 0.53399 0.55350 0.55838 0.56240 Eigenvalues --- 0.56777 0.56899 0.57001 0.57810 0.61114 Eigenvalues --- 0.73774 1.00411 1.01883 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-3.93640921D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.01577 -6.50832 4.14129 0.71565 -0.36438 Iteration 1 RMS(Cart)= 0.07354011 RMS(Int)= 0.00123144 Iteration 2 RMS(Cart)= 0.00206051 RMS(Int)= 0.00003557 Iteration 3 RMS(Cart)= 0.00000150 RMS(Int)= 0.00003557 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80777 -0.00006 -0.00003 0.00021 0.00016 2.80792 R2 2.91100 -0.00014 -0.00075 0.00014 -0.00059 2.91041 R3 2.90373 0.00003 0.00128 -0.00016 0.00114 2.90487 R4 2.08490 0.00001 -0.00011 -0.00008 -0.00019 2.08471 R5 2.58203 0.00034 0.00230 0.00010 0.00240 2.58443 R6 2.82925 0.00000 -0.00183 -0.00007 -0.00193 2.82732 R7 2.88058 -0.00006 -0.00140 0.00012 -0.00129 2.87929 R8 2.31842 -0.00051 -0.00122 -0.00002 -0.00124 2.31718 R9 2.74308 0.00013 -0.00112 0.00050 -0.00063 2.74245 R10 2.06644 0.00015 0.00118 -0.00006 0.00112 2.06756 R11 2.08491 -0.00011 -0.00061 -0.00014 -0.00076 2.08415 R12 2.57586 -0.00008 -0.00017 -0.00012 -0.00028 2.57557 R13 2.75210 -0.00006 0.00010 -0.00012 -0.00003 2.75208 R14 2.31599 0.00019 0.00044 0.00004 0.00048 2.31646 R15 2.07538 0.00000 0.00008 -0.00002 0.00006 2.07544 R16 2.07164 -0.00002 0.00000 -0.00003 -0.00003 2.07161 R17 2.05887 0.00001 -0.00012 -0.00003 -0.00015 2.05872 R18 2.82511 -0.00001 0.00044 0.00005 0.00048 2.82559 R19 2.90079 0.00025 -0.00037 0.00022 -0.00015 2.90064 R20 2.07280 0.00004 0.00085 -0.00008 0.00077 2.07357 R21 2.58369 0.00003 -0.00116 0.00018 -0.00097 2.58273 R22 2.61229 0.00004 0.00151 -0.00013 0.00133 2.61362 R23 2.82573 -0.00018 -0.00201 0.00020 -0.00178 2.82395 R24 2.71936 0.00018 0.00137 -0.00018 0.00124 2.72060 R25 2.07497 0.00003 0.00009 0.00003 0.00012 2.07510 R26 2.06532 -0.00004 0.00012 -0.00009 0.00003 2.06534 R27 2.69335 -0.00022 -0.00123 -0.00004 -0.00125 2.69209 R28 2.65525 -0.00004 -0.00037 0.00005 -0.00032 2.65493 R29 2.61506 0.00001 0.00060 0.00005 0.00061 2.61567 R30 2.64070 0.00014 -0.00019 0.00000 -0.00019 2.64051 R31 1.90581 0.00005 0.00039 0.00000 0.00039 1.90619 R32 2.62839 0.00009 0.00047 0.00004 0.00051 2.62890 R33 2.05415 -0.00001 -0.00002 -0.00003 -0.00006 2.05409 R34 2.66359 -0.00004 -0.00042 0.00004 -0.00037 2.66323 R35 2.05315 0.00002 0.00007 -0.00002 0.00004 2.05319 R36 2.62554 0.00014 0.00044 0.00003 0.00048 2.62602 R37 2.05327 0.00000 0.00004 -0.00002 0.00001 2.05329 R38 2.05422 0.00000 0.00000 -0.00003 -0.00003 2.05420 R39 2.64331 0.00007 -0.00020 0.00009 -0.00010 2.64320 R40 2.66603 0.00011 -0.00090 0.00001 -0.00089 2.66514 R41 2.65441 0.00009 0.00010 -0.00010 0.00000 2.65442 R42 2.05141 -0.00002 0.00015 -0.00011 0.00004 2.05145 R43 2.61071 -0.00007 0.00008 0.00008 0.00016 2.61088 R44 2.04961 0.00000 0.00000 -0.00002 -0.00002 2.04958 R45 2.63000 0.00010 0.00020 -0.00009 0.00011 2.63011 R46 2.59709 0.00001 0.00034 0.00002 0.00036 2.59745 R47 2.60758 -0.00002 -0.00012 0.00014 0.00002 2.60760 R48 2.60231 -0.00010 -0.00025 -0.00003 -0.00028 2.60203 R49 2.04730 -0.00003 0.00042 -0.00009 0.00034 2.04764 R50 2.70327 0.00007 0.00046 0.00002 0.00048 2.70375 R51 2.70887 -0.00009 -0.00052 0.00004 -0.00048 2.70839 R52 2.06721 0.00000 -0.00022 0.00000 -0.00022 2.06698 R53 2.07738 0.00002 0.00021 -0.00006 0.00015 2.07753 A1 1.95507 0.00005 0.00549 -0.00079 0.00469 1.95976 A2 1.97294 0.00000 0.00022 0.00040 0.00058 1.97352 A3 1.89119 -0.00003 0.00006 -0.00065 -0.00058 1.89060 A4 1.91255 -0.00005 -0.00588 0.00071 -0.00513 1.90742 A5 1.86166 0.00000 -0.00015 0.00018 0.00003 1.86169 A6 1.86466 0.00003 0.00009 0.00016 0.00027 1.86493 A7 2.07142 -0.00004 0.00193 -0.00016 0.00174 2.07316 A8 2.13913 0.00006 -0.00335 0.00041 -0.00305 2.13608 A9 2.00087 0.00000 -0.00721 0.00051 -0.00661 1.99426 A10 2.03793 -0.00002 0.00538 -0.00050 0.00479 2.04272 A11 2.16486 -0.00013 -0.00279 -0.00017 -0.00292 2.16194 A12 2.08033 0.00015 -0.00255 0.00067 -0.00183 2.07849 A13 2.00671 -0.00003 0.00576 -0.00062 0.00505 2.01176 A14 1.85110 0.00003 -0.00091 0.00029 -0.00059 1.85051 A15 1.88711 0.00000 -0.00277 0.00018 -0.00256 1.88454 A16 1.90387 0.00005 0.00044 0.00004 0.00051 1.90437 A17 1.94778 -0.00006 -0.00138 -0.00038 -0.00173 1.94605 A18 1.85936 0.00002 -0.00165 0.00061 -0.00105 1.85832 A19 2.12002 0.00006 0.00487 -0.00031 0.00450 2.12452 A20 2.05222 0.00011 -0.00314 0.00055 -0.00255 2.04967 A21 2.09544 -0.00016 -0.00181 0.00002 -0.00176 2.09369 A22 2.02149 0.00003 0.00669 -0.00057 0.00607 2.02757 A23 2.10325 0.00005 -0.00437 0.00059 -0.00377 2.09949 A24 2.15810 -0.00008 -0.00225 -0.00004 -0.00226 2.15584 A25 1.93549 0.00003 0.00002 0.00018 0.00020 1.93569 A26 1.92255 -0.00005 -0.00084 0.00004 -0.00080 1.92175 A27 1.88547 0.00014 0.00073 -0.00012 0.00060 1.88607 A28 1.89537 0.00003 0.00004 0.00012 0.00016 1.89554 A29 1.90730 -0.00012 -0.00055 -0.00012 -0.00067 1.90663 A30 1.91768 -0.00004 0.00062 -0.00010 0.00052 1.91819 A31 1.90950 -0.00002 0.00296 -0.00030 0.00255 1.91205 A32 1.95185 -0.00002 0.00240 0.00006 0.00248 1.95433 A33 1.85283 0.00001 0.00528 -0.00036 0.00495 1.85778 A34 1.95873 -0.00004 -0.00790 0.00011 -0.00773 1.95100 A35 1.91892 -0.00002 -0.00117 0.00034 -0.00082 1.91810 A36 1.86853 0.00009 -0.00102 0.00014 -0.00090 1.86763 A37 2.20121 -0.00014 0.00483 -0.00036 0.00444 2.20565 A38 2.16098 0.00025 -0.00505 0.00059 -0.00435 2.15662 A39 1.92007 -0.00011 0.00047 -0.00030 0.00011 1.92018 A40 2.09696 0.00020 0.00539 -0.00019 0.00515 2.10211 A41 1.86983 0.00003 -0.00021 0.00012 -0.00008 1.86975 A42 2.31637 -0.00022 -0.00517 0.00008 -0.00506 2.31131 A43 1.90416 -0.00010 0.00280 -0.00018 0.00259 1.90674 A44 1.90979 0.00004 0.00062 0.00003 0.00066 1.91045 A45 1.87507 0.00000 -0.00137 0.00004 -0.00132 1.87376 A46 1.96139 -0.00001 0.00007 0.00004 0.00011 1.96150 A47 1.96332 0.00004 -0.00120 -0.00018 -0.00136 1.96195 A48 1.84735 0.00003 -0.00106 0.00026 -0.00081 1.84654 A49 1.85991 -0.00001 -0.00001 0.00011 0.00011 1.86003 A50 2.34888 -0.00014 -0.00097 -0.00008 -0.00104 2.34784 A51 2.07439 0.00015 0.00098 -0.00003 0.00093 2.07532 A52 1.87625 0.00004 0.00061 -0.00023 0.00031 1.87656 A53 2.13282 -0.00006 -0.00039 0.00008 -0.00028 2.13253 A54 2.27408 0.00003 -0.00027 0.00016 -0.00006 2.27401 A55 1.89862 0.00007 -0.00105 0.00033 -0.00060 1.89802 A56 2.18661 -0.00001 -0.00472 0.00052 -0.00387 2.18274 A57 2.19187 -0.00006 -0.00351 0.00035 -0.00283 2.18904 A58 2.05165 -0.00003 -0.00008 -0.00006 -0.00015 2.05150 A59 2.11684 0.00006 0.00055 0.00002 0.00057 2.11742 A60 2.11470 -0.00004 -0.00047 0.00004 -0.00042 2.11427 A61 2.11561 0.00004 0.00023 0.00002 0.00026 2.11587 A62 2.08301 -0.00006 -0.00029 -0.00002 -0.00031 2.08269 A63 2.08457 0.00002 0.00006 -0.00001 0.00005 2.08462 A64 2.11393 -0.00006 -0.00032 -0.00002 -0.00033 2.11360 A65 2.08141 0.00004 0.00026 0.00001 0.00027 2.08168 A66 2.08785 0.00002 0.00006 0.00001 0.00006 2.08791 A67 2.07796 -0.00005 -0.00044 0.00000 -0.00043 2.07753 A68 2.10244 0.00001 0.00022 -0.00004 0.00018 2.10262 A69 2.10277 0.00003 0.00022 0.00004 0.00026 2.10303 A70 2.10731 -0.00024 -0.00203 -0.00024 -0.00227 2.10504 A71 2.07767 0.00028 0.00148 0.00030 0.00178 2.07945 A72 2.09814 -0.00005 0.00039 -0.00006 0.00033 2.09847 A73 2.12737 0.00004 -0.00028 0.00009 -0.00019 2.12718 A74 2.08336 -0.00006 -0.00025 -0.00027 -0.00052 2.08284 A75 2.07240 0.00002 0.00055 0.00017 0.00071 2.07311 A76 2.03957 -0.00003 -0.00020 -0.00003 -0.00024 2.03933 A77 2.12421 0.00002 0.00017 0.00008 0.00026 2.12446 A78 2.11938 0.00001 0.00002 -0.00005 -0.00003 2.11935 A79 2.12241 0.00002 0.00038 -0.00002 0.00036 2.12277 A80 2.24430 0.00000 0.00019 -0.00006 0.00012 2.24442 A81 1.91625 -0.00002 -0.00056 0.00008 -0.00047 1.91578 A82 2.13268 0.00003 -0.00062 0.00007 -0.00056 2.13212 A83 1.91244 -0.00002 0.00016 0.00002 0.00019 1.91264 A84 2.23789 -0.00001 0.00047 -0.00009 0.00037 2.23827 A85 2.04619 -0.00001 0.00034 -0.00005 0.00029 2.04648 A86 2.11429 0.00001 0.00069 0.00004 0.00073 2.11502 A87 2.12205 0.00000 -0.00102 0.00001 -0.00101 2.12103 A88 1.84277 0.00002 -0.00092 0.00008 -0.00082 1.84194 A89 1.88671 0.00000 -0.00043 0.00007 -0.00034 1.88637 A90 1.91075 -0.00001 -0.00021 0.00001 -0.00021 1.91054 A91 1.91257 -0.00001 -0.00027 -0.00001 -0.00028 1.91229 A92 1.90856 0.00000 0.00017 -0.00008 0.00009 1.90866 A93 1.90913 0.00003 0.00043 0.00004 0.00046 1.90959 A94 1.93543 0.00000 0.00029 -0.00003 0.00026 1.93569 A95 1.84133 0.00002 -0.00052 0.00003 -0.00048 1.84085 D1 0.79364 -0.00001 -0.01749 0.00189 -0.01560 0.77804 D2 -2.76744 0.00005 -0.04267 0.00411 -0.03855 -2.80599 D3 2.96468 -0.00003 -0.02083 0.00252 -0.01830 2.94638 D4 -0.59640 0.00003 -0.04601 0.00474 -0.04125 -0.63765 D5 -1.25527 -0.00002 -0.02055 0.00254 -0.01801 -1.27328 D6 1.46684 0.00004 -0.04573 0.00476 -0.04096 1.42588 D7 -0.56958 -0.00002 0.03318 -0.00399 0.02920 -0.54037 D8 2.59895 0.00001 0.03063 -0.00327 0.02737 2.62632 D9 -2.77384 -0.00002 0.03335 -0.00447 0.02892 -2.74492 D10 0.39469 0.00001 0.03080 -0.00375 0.02708 0.42177 D11 1.49693 -0.00003 0.03624 -0.00511 0.03114 1.52808 D12 -1.61772 0.00000 0.03369 -0.00439 0.02930 -1.58842 D13 0.85690 -0.00004 -0.00751 -0.00061 -0.00814 0.84875 D14 -1.29546 0.00001 -0.00982 -0.00057 -0.01039 -1.30586 D15 2.98988 -0.00005 -0.00816 -0.00091 -0.00907 2.98080 D16 3.05096 -0.00002 -0.00471 -0.00080 -0.00554 3.04542 D17 0.89860 0.00003 -0.00702 -0.00076 -0.00779 0.89081 D18 -1.09925 -0.00002 -0.00535 -0.00110 -0.00647 -1.10572 D19 -1.22173 -0.00002 -0.00777 -0.00015 -0.00793 -1.22966 D20 2.90909 0.00003 -0.01008 -0.00011 -0.01018 2.89891 D21 0.91125 -0.00003 -0.00842 -0.00045 -0.00886 0.90239 D22 -0.32043 -0.00001 -0.02374 0.00231 -0.02142 -0.34185 D23 2.80828 0.00008 -0.01925 0.00260 -0.01665 2.79163 D24 -3.07476 -0.00008 -0.00123 0.00027 -0.00091 -3.07566 D25 0.05396 0.00002 0.00326 0.00056 0.00386 0.05781 D26 -0.01212 -0.00005 0.06933 -0.00601 0.06329 0.05117 D27 2.16907 -0.00013 0.06301 -0.00604 0.05695 2.22602 D28 -2.08202 -0.00002 0.06619 -0.00606 0.06013 -2.02190 D29 2.72546 0.00000 0.04712 -0.00401 0.04309 2.76855 D30 -1.37653 -0.00009 0.04080 -0.00404 0.03675 -1.33978 D31 0.65556 0.00002 0.04398 -0.00406 0.03993 0.69549 D32 -0.36637 0.00010 0.04813 -0.00441 0.04373 -0.32263 D33 -2.47167 0.00003 0.04470 -0.00429 0.04041 -2.43126 D34 1.82284 0.00000 0.04830 -0.00522 0.04307 1.86592 D35 2.78745 0.00001 0.04388 -0.00468 0.03922 2.82667 D36 0.68215 -0.00005 0.04045 -0.00456 0.03590 0.71805 D37 -1.30652 -0.00009 0.04405 -0.00549 0.03856 -1.26796 D38 0.58989 -0.00008 -0.03194 0.00224 -0.02972 0.56017 D39 -2.73994 -0.00004 -0.03257 0.00381 -0.02877 -2.76871 D40 2.66600 -0.00002 -0.02901 0.00225 -0.02679 2.63922 D41 -0.66383 0.00001 -0.02965 0.00381 -0.02584 -0.68967 D42 -1.56744 -0.00001 -0.03158 0.00280 -0.02878 -1.59623 D43 1.38591 0.00002 -0.03222 0.00436 -0.02783 1.35808 D44 -0.10227 0.00003 -0.00899 0.00199 -0.00698 -0.10926 D45 3.01144 0.00000 -0.00638 0.00126 -0.00510 3.00634 D46 -3.05104 -0.00003 -0.00823 0.00034 -0.00790 -3.05894 D47 0.06268 -0.00006 -0.00561 -0.00040 -0.00601 0.05666 D48 -1.03333 -0.00007 -0.00012 -0.00500 -0.00512 -1.03845 D49 1.06539 -0.00004 -0.00062 -0.00471 -0.00532 1.06007 D50 -3.12305 -0.00003 0.00008 -0.00489 -0.00480 -3.12784 D51 1.92279 -0.00002 0.00003 -0.00350 -0.00348 1.91931 D52 -2.26167 0.00001 -0.00046 -0.00321 -0.00368 -2.26535 D53 -0.16693 0.00002 0.00024 -0.00338 -0.00315 -0.17008 D54 0.36807 0.00000 -0.04802 0.00366 -0.04438 0.32369 D55 -2.82447 -0.00002 -0.04051 0.00176 -0.03876 -2.86323 D56 -1.80913 0.00007 -0.04769 0.00373 -0.04397 -1.85310 D57 1.28152 0.00005 -0.04017 0.00182 -0.03835 1.24317 D58 2.39641 -0.00001 -0.04060 0.00325 -0.03738 2.35903 D59 -0.79613 -0.00003 -0.03309 0.00135 -0.03176 -0.82788 D60 -1.37062 0.00004 0.06966 -0.00673 0.06297 -1.30765 D61 1.78295 0.00004 0.08061 -0.00706 0.07360 1.85655 D62 0.78301 -0.00003 0.06943 -0.00700 0.06240 0.84541 D63 -2.34661 -0.00004 0.08038 -0.00732 0.07303 -2.27358 D64 2.89001 -0.00001 0.06262 -0.00641 0.05621 2.94622 D65 -0.23961 -0.00002 0.07357 -0.00673 0.06684 -0.17277 D66 -0.05507 0.00005 0.00010 0.00001 0.00010 -0.05496 D67 3.09352 0.00001 -0.00054 -0.00038 -0.00091 3.09260 D68 3.13157 0.00005 -0.00640 0.00167 -0.00475 3.12682 D69 -0.00304 0.00001 -0.00704 0.00128 -0.00576 -0.00880 D70 -3.08716 0.00000 0.00397 -0.00037 0.00360 -3.08357 D71 -0.05865 0.00001 -0.06167 0.01080 -0.05087 -0.10952 D72 0.01064 -0.00002 0.01055 -0.00202 0.00855 0.01919 D73 3.03916 -0.00001 -0.05508 0.00916 -0.04592 2.99324 D74 -0.57316 -0.00002 0.02923 -0.00164 0.02760 -0.54556 D75 1.54819 -0.00005 0.03201 -0.00169 0.03031 1.57850 D76 -2.65205 0.00001 0.02983 -0.00146 0.02838 -2.62367 D77 2.55935 0.00003 0.03008 -0.00113 0.02895 2.58830 D78 -1.60249 0.00001 0.03286 -0.00119 0.03167 -1.57082 D79 0.48045 0.00007 0.03069 -0.00095 0.02974 0.51019 D80 -0.00539 0.00000 0.00102 -0.00010 0.00093 -0.00446 D81 3.13494 -0.00001 -0.00001 -0.00005 -0.00005 3.13489 D82 -3.13876 -0.00005 0.00023 -0.00056 -0.00032 -3.13908 D83 0.00158 -0.00006 -0.00080 -0.00051 -0.00130 0.00027 D84 0.01173 -0.00001 0.00527 -0.00110 0.00417 0.01590 D85 -3.13916 -0.00001 0.00163 -0.00037 0.00126 -3.13790 D86 -3.12884 0.00000 0.00611 -0.00114 0.00497 -3.12387 D87 0.00346 0.00000 0.00247 -0.00041 0.00206 0.00552 D88 3.13937 0.00001 -0.00172 0.00044 -0.00128 3.13808 D89 0.00215 0.00000 -0.00118 0.00015 -0.00103 0.00112 D90 -0.00360 0.00000 -0.00285 0.00049 -0.00236 -0.00596 D91 -3.14082 -0.00002 -0.00231 0.00020 -0.00211 3.14026 D92 -0.01378 0.00002 -0.00961 0.00190 -0.00773 -0.02151 D93 -3.04188 0.00000 0.05638 -0.00934 0.04707 -2.99481 D94 3.13812 0.00002 -0.00557 0.00109 -0.00450 3.13362 D95 0.11003 0.00000 0.06042 -0.01014 0.05030 0.16033 D96 -0.00043 0.00000 -0.00031 0.00003 -0.00028 -0.00071 D97 3.14035 0.00001 0.00034 -0.00006 0.00028 3.14062 D98 3.12954 0.00000 -0.00486 0.00094 -0.00392 3.12562 D99 -0.01287 0.00001 -0.00421 0.00085 -0.00336 -0.01623 D100 -0.00242 0.00000 -0.00143 0.00027 -0.00116 -0.00358 D101 3.13959 0.00000 -0.00059 0.00011 -0.00048 3.13911 D102 3.13999 -0.00001 -0.00208 0.00036 -0.00172 3.13827 D103 -0.00118 -0.00001 -0.00123 0.00020 -0.00104 -0.00222 D104 0.00225 0.00000 0.00102 -0.00019 0.00083 0.00308 D105 -3.14095 0.00001 0.00145 -0.00016 0.00130 -3.13965 D106 -3.13977 0.00000 0.00017 -0.00002 0.00015 -3.13962 D107 0.00023 0.00001 0.00061 0.00001 0.00061 0.00084 D108 0.00088 0.00000 0.00119 -0.00021 0.00098 0.00186 D109 3.13810 0.00002 0.00065 0.00008 0.00073 3.13883 D110 -3.13911 -0.00001 0.00075 -0.00024 0.00052 -3.13860 D111 -0.00189 0.00001 0.00021 0.00005 0.00026 -0.00163 D112 -3.13592 -0.00003 0.01192 -0.00068 0.01124 -3.12467 D113 -0.00675 -0.00004 0.01290 -0.00120 0.01170 0.00495 D114 -0.00644 -0.00003 0.00086 -0.00035 0.00051 -0.00593 D115 3.12273 -0.00003 0.00184 -0.00087 0.00097 3.12370 D116 3.13170 0.00002 -0.01362 0.00059 -0.01303 3.11867 D117 -0.04838 0.00002 -0.01330 0.00055 -0.01275 -0.06114 D118 0.00201 0.00002 -0.00269 0.00027 -0.00242 -0.00041 D119 3.10512 0.00001 -0.00238 0.00023 -0.00215 3.10297 D120 0.00544 0.00002 0.00157 0.00024 0.00181 0.00726 D121 3.13819 0.00001 0.00068 -0.00005 0.00062 3.13881 D122 -3.12380 0.00003 0.00061 0.00076 0.00136 -3.12244 D123 0.00895 0.00002 -0.00029 0.00047 0.00017 0.00912 D124 -0.00025 0.00000 -0.00216 -0.00006 -0.00221 -0.00247 D125 3.11565 0.00001 -0.00179 0.00003 -0.00176 3.11389 D126 -3.13303 0.00000 -0.00126 0.00023 -0.00103 -3.13406 D127 -0.01712 0.00001 -0.00090 0.00032 -0.00058 -0.01770 D128 -0.00410 -0.00001 0.00030 -0.00001 0.00029 -0.00382 D129 3.11925 0.00000 0.00080 0.00001 0.00081 3.12006 D130 -3.12436 -0.00001 -0.00001 -0.00008 -0.00009 -3.12445 D131 -0.00101 -0.00001 0.00049 -0.00006 0.00043 -0.00058 D132 3.03835 -0.00002 -0.00616 0.00070 -0.00547 3.03288 D133 -0.12649 -0.00001 -0.00582 0.00077 -0.00505 -0.13154 D134 0.00313 0.00000 0.00216 -0.00009 0.00207 0.00520 D135 -3.09979 0.00000 0.00180 -0.00005 0.00175 -3.09804 D136 -3.11658 -0.00001 0.00156 -0.00012 0.00144 -3.11514 D137 0.06368 0.00000 0.00121 -0.00008 0.00113 0.06481 D138 0.12837 0.00002 0.00501 -0.00067 0.00434 0.13271 D139 -3.03288 0.00002 0.00554 -0.00065 0.00489 -3.02798 D140 -0.20560 -0.00003 -0.00860 0.00115 -0.00746 -0.21305 D141 -2.28322 -0.00002 -0.00844 0.00119 -0.00725 -2.29047 D142 1.87375 -0.00001 -0.00849 0.00123 -0.00726 1.86649 D143 0.20492 0.00002 0.00893 -0.00119 0.00773 0.21266 D144 2.28393 0.00001 0.00852 -0.00118 0.00734 2.29127 D145 -1.87661 0.00002 0.00925 -0.00124 0.00801 -1.86860 Item Value Threshold Converged? Maximum Force 0.000514 0.000450 NO RMS Force 0.000073 0.000300 YES Maximum Displacement 0.340808 0.001800 NO RMS Displacement 0.073404 0.001200 NO Predicted change in Energy=-3.689655D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.391043 -0.528174 0.123764 2 7 0 -0.002036 0.153240 1.384330 3 6 0 0.486655 1.405532 1.635991 4 6 0 1.730504 1.831345 0.865892 5 7 0 2.495675 0.747826 0.277161 6 6 0 1.897155 -0.392779 -0.168245 7 8 0 2.487037 -1.267453 -0.792440 8 6 0 3.892064 1.009249 -0.043265 9 1 0 3.981564 1.838084 -0.758266 10 1 0 4.444906 1.270892 0.866498 11 1 0 4.311860 0.106528 -0.485670 12 1 0 2.360648 2.366956 1.582204 13 1 0 1.424176 2.569422 0.105784 14 8 0 -0.021365 2.190711 2.429066 15 6 0 -1.272825 -0.167296 2.106012 16 6 0 -1.980805 -1.280544 1.402322 17 6 0 -1.428832 -2.155992 0.509665 18 6 0 -0.000111 -2.014492 0.095090 19 1 0 0.681091 -2.584580 0.740671 20 1 0 0.177271 -2.378826 -0.919944 21 6 0 -2.459019 -3.091720 0.141151 22 6 0 -3.626251 -2.717743 0.867223 23 7 0 -3.309879 -1.597714 1.616433 24 1 0 -3.899497 -1.179074 2.319709 25 6 0 -4.829419 -3.419281 0.754673 26 6 0 -4.857870 -4.514100 -0.103161 27 6 0 -3.716576 -4.898795 -0.835035 28 6 0 -2.521532 -4.198738 -0.721651 29 1 0 -1.646483 -4.505645 -1.288876 30 1 0 -3.774942 -5.758163 -1.497362 31 1 0 -5.777876 -5.081943 -0.211014 32 1 0 -5.711430 -3.122041 1.316123 33 6 0 -1.026506 -0.493988 3.585429 34 6 0 -0.474987 -1.723266 3.961099 35 6 0 -0.256851 -2.057935 5.307754 36 6 0 -0.621493 -1.117003 6.251441 37 6 0 -1.176005 0.106153 5.886075 38 6 0 -1.389106 0.451375 4.567181 39 1 0 -1.784499 1.422069 4.292365 40 8 0 -1.469253 0.836013 7.016233 41 6 0 -0.910001 0.096412 8.105871 42 8 0 -0.544646 -1.201933 7.621171 43 1 0 -1.658119 -0.009156 8.896805 44 1 0 -0.014039 0.612336 8.479655 45 1 0 0.168637 -3.012928 5.596350 46 1 0 -0.216645 -2.446920 3.194243 47 1 0 -1.885141 0.742759 2.075931 48 1 0 -0.138449 -0.041915 -0.713012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.485888 0.000000 3 C 2.456663 1.367621 0.000000 4 C 2.812871 2.467085 1.523657 0.000000 5 N 2.466005 2.796053 2.512998 1.451243 0.000000 6 C 1.540122 2.513076 2.911821 2.458443 1.362935 7 O 2.403987 3.598913 4.128396 3.595130 2.281550 8 C 3.827364 4.234949 3.817558 2.484905 1.456337 9 H 4.389646 4.826850 4.258398 2.775825 2.113915 10 H 4.496899 4.614389 4.034600 2.771658 2.102479 11 H 4.018341 4.701997 4.563009 3.386017 2.071642 12 H 3.793174 3.243758 2.106912 1.094104 2.083975 13 H 3.265393 3.083293 2.138953 1.102886 2.120305 14 O 3.588431 2.289790 1.226197 2.375226 3.612216 15 C 2.613044 1.496153 2.406341 3.814767 4.287626 16 C 2.797577 2.443683 3.654855 4.872928 5.041740 17 C 2.471974 2.851901 4.197875 5.099722 4.887532 18 C 1.537193 2.522143 3.782576 4.287147 3.727264 19 H 2.166450 2.894239 4.093946 4.540632 3.822628 20 H 2.135401 3.428292 4.577105 4.829833 4.072347 21 C 3.833395 4.255822 5.580037 6.504915 6.269737 22 C 4.635256 4.652406 5.874385 7.027733 7.059484 23 N 4.131441 3.749872 4.840820 6.142249 6.403098 24 H 4.863597 4.223766 5.136730 6.547757 6.984495 25 C 6.000814 6.038461 7.232993 8.403216 8.440960 26 C 6.594709 6.897522 8.162759 9.198391 9.050256 27 C 6.074056 6.651801 7.969797 8.823753 8.468375 28 C 4.761393 5.451856 6.783473 7.547318 7.116073 29 H 4.686933 5.617424 6.931604 7.496967 6.870874 30 H 6.880136 7.581798 8.904922 9.669309 9.208554 31 H 7.674923 7.956921 9.205602 10.262994 10.132924 32 H 6.737213 6.582500 7.682284 8.951040 9.133011 33 C 3.740820 2.512625 3.114184 4.517097 4.989238 34 C 4.111374 3.222530 4.015004 5.203821 5.338775 35 C 5.443683 4.510819 5.101984 6.229464 6.384008 36 C 6.238619 5.068137 5.375272 6.574860 6.991877 37 C 6.005185 4.652541 4.745107 6.051969 6.734456 38 C 4.885939 3.484737 3.608431 5.033471 5.795143 39 H 5.090547 3.639200 3.494959 4.925796 5.907314 40 O 7.268276 5.859798 5.752993 7.003986 7.819432 41 C 8.111526 6.782828 6.747132 7.899339 8.562223 42 O 7.585550 6.405397 6.609450 7.746669 8.184106 43 H 9.024118 7.694561 7.702001 8.908747 9.598192 44 H 8.443090 7.110173 6.907647 7.905619 8.578924 45 H 6.014371 5.272084 5.942084 6.948643 6.917524 46 H 3.671336 3.175323 4.214755 5.245585 5.106118 47 H 3.256876 2.090916 2.501645 3.965110 4.735730 48 H 1.103179 2.110814 2.829076 3.081400 2.922797 6 7 8 9 10 6 C 0.000000 7 O 1.225820 0.000000 8 C 2.441509 2.778262 0.000000 9 H 3.109604 3.446613 1.098273 0.000000 10 H 3.213958 3.609505 1.096248 1.782204 0.000000 11 H 2.486135 2.304758 1.089429 1.783729 1.789359 12 H 3.300763 4.343252 2.613571 2.895665 2.461244 13 H 3.012214 4.081432 2.923495 2.796725 3.374859 14 O 4.135355 5.350615 4.777363 5.129022 4.820296 15 C 3.907923 4.873185 5.716619 6.311437 6.024718 16 C 4.277076 4.977827 6.467107 7.067095 6.934457 17 C 3.825006 4.221256 6.215820 6.843440 6.809674 18 C 2.509764 2.744390 4.930637 5.605737 5.580949 19 H 2.666258 2.710478 4.882674 5.718381 5.389508 20 H 2.732661 2.566403 5.103656 5.681647 5.892752 21 C 5.133834 5.353784 7.562289 8.160455 8.198944 22 C 6.081585 6.498470 8.440647 9.015355 9.002932 23 N 5.634727 6.286173 7.837017 8.402919 8.302289 24 H 6.356835 7.105005 8.430945 8.982667 8.817212 25 C 7.433592 7.781674 9.813911 10.371224 10.393427 26 C 7.913273 8.059992 10.347576 10.904815 10.997637 27 C 7.229299 7.188412 9.665573 10.229995 10.371598 28 C 5.858019 5.803723 8.289606 8.873265 8.998352 29 H 5.543362 5.274308 7.914614 8.497021 8.667124 30 H 7.920012 7.737943 10.329339 10.881756 11.070743 31 H 8.994231 9.121248 11.429720 11.976348 12.084073 32 H 8.218442 8.666048 10.542419 11.084226 11.074800 33 C 4.759002 5.666477 6.294400 7.027589 6.359539 34 C 4.944566 5.619384 6.524776 7.403814 6.538110 35 C 6.115476 6.735439 7.433338 8.362997 7.274089 36 C 6.934007 7.700769 8.032214 8.891381 7.769688 37 C 6.807939 7.739976 7.852260 8.587629 7.625445 38 C 5.825493 6.834061 7.032652 7.689437 6.957181 39 H 6.061790 7.164830 7.154822 7.676550 7.110900 40 O 8.028658 9.002897 8.866241 9.547690 8.543163 41 C 8.751024 9.621846 9.502711 10.272962 9.080912 42 O 8.203177 8.943390 9.127831 9.997162 8.754205 43 H 9.744859 10.613534 10.571969 11.333081 10.167166 44 H 8.913422 9.785741 9.383781 10.139354 8.847375 45 H 6.563803 7.017000 7.864291 8.857306 7.681738 46 H 4.471462 4.959302 6.269613 7.183909 6.400827 47 H 4.542195 5.602182 6.159391 6.606862 6.466154 48 H 2.136249 2.898522 4.218832 4.528901 5.022495 11 12 13 14 15 11 H 0.000000 12 H 3.632198 0.000000 13 H 3.841143 1.760053 0.000000 14 O 5.622841 2.534210 2.762363 0.000000 15 C 6.162832 4.460822 4.331784 2.688999 0.000000 16 C 6.714619 5.673167 5.300674 4.116214 1.495237 17 C 6.250218 5.997296 5.534647 4.955694 2.554912 18 C 4.840361 5.194398 4.800101 4.809535 3.012597 19 H 4.682783 5.295923 5.245854 5.113466 3.394880 20 H 4.843594 5.792264 5.205002 5.668862 4.018713 21 C 7.514419 7.423137 6.865055 6.251463 3.717524 22 C 8.533489 7.887225 7.351239 6.287089 3.684833 23 N 8.087904 6.919152 6.485242 5.082014 2.536804 24 H 8.772076 7.232404 6.877077 5.138806 2.822901 25 C 9.875868 9.266197 8.682919 7.575816 5.005086 26 C 10.275235 10.114167 9.470166 8.646297 6.052082 27 C 9.467370 9.775829 9.115193 8.635395 6.083483 28 C 8.079991 8.500104 7.877897 7.550028 5.080106 29 H 7.577542 8.457709 7.837767 7.829770 5.521427 30 H 10.040642 10.637046 9.947340 9.627605 7.106524 31 H 11.348940 11.177535 10.512530 9.643596 7.058176 32 H 10.683467 9.765159 9.207310 7.863894 5.390330 33 C 6.740372 4.865257 5.243878 3.091132 1.534951 34 C 6.784969 5.516329 6.074327 4.227543 2.549301 35 C 7.689069 6.349069 7.162316 5.137440 3.854591 36 C 8.439411 6.544685 7.452757 5.090351 4.302413 37 C 8.409269 6.011859 6.800030 4.198749 3.791178 38 C 7.625696 5.161414 5.683727 3.076938 2.540399 39 H 7.856581 5.041828 5.398099 2.677935 2.751006 40 O 9.499050 6.822067 7.689664 4.997368 5.015524 41 C 10.053980 7.642692 8.692845 6.115708 6.016601 42 O 9.540366 7.592550 8.635996 6.224292 5.658418 43 H 11.121370 8.677545 9.666006 7.024958 6.803553 44 H 9.967261 7.502844 8.718966 6.253075 6.543371 45 H 7.993014 7.061263 7.930027 6.094723 4.728413 46 H 6.369396 5.693374 6.115109 4.704387 2.737964 47 H 6.735681 4.572582 4.262599 2.386405 1.097286 48 H 4.458584 4.161269 3.151397 3.856291 3.041287 16 17 18 19 20 16 C 0.000000 17 C 1.366719 0.000000 18 C 2.484087 1.494369 0.000000 19 H 3.037101 2.165370 1.098094 0.000000 20 H 3.355062 2.161713 1.092931 1.747516 0.000000 21 C 2.258229 1.439678 2.684915 3.236805 2.929875 22 C 2.249304 2.296098 3.773546 4.311258 4.216114 23 N 1.383069 2.252765 3.666437 4.203417 4.382187 24 H 2.129149 3.214781 4.566406 5.044859 5.343669 25 C 3.620532 3.635921 5.072544 5.573387 5.380877 26 C 4.582561 4.206486 5.466733 5.925807 5.529844 27 C 4.594607 3.816407 4.795462 5.213245 4.638912 28 C 3.649590 2.623537 3.434467 3.873072 3.261126 29 H 4.213739 2.966983 3.291162 3.636916 2.825872 30 H 5.628159 4.744262 5.549805 5.910724 5.231952 31 H 5.609923 5.291006 6.548704 6.990049 6.578237 32 H 4.161263 4.463661 5.944473 6.440834 6.342647 33 C 2.509045 3.519154 3.943080 3.921621 5.029918 34 C 3.001804 3.606865 3.905937 3.528390 4.967876 35 C 4.339210 4.940123 5.219163 4.692051 6.251053 36 C 5.038693 5.890610 6.252380 5.849709 7.325230 37 C 4.761793 5.838408 6.278166 6.096232 7.370779 38 C 3.655951 4.823213 5.292391 5.305179 6.369625 39 H 3.961692 5.218989 5.710614 5.894651 6.742664 40 O 6.021419 7.161645 7.627973 7.463720 8.719469 41 C 6.926773 7.940079 8.334052 7.997842 9.422012 42 O 6.383009 7.229490 7.589378 7.124284 8.651988 43 H 7.608405 8.660578 9.178265 8.867201 10.264140 44 H 7.585499 8.554883 8.786430 8.402104 9.865907 45 H 5.021067 5.400056 5.593675 4.901399 6.547079 46 H 2.771944 2.959897 3.136658 2.616275 4.133563 47 H 2.134632 3.326284 3.883233 4.409042 4.793027 48 H 3.066450 2.762128 2.136171 3.041379 2.367204 21 22 23 24 25 21 C 0.000000 22 C 1.424595 0.000000 23 N 2.265496 1.384150 0.000000 24 H 3.237175 2.133514 1.008715 0.000000 25 C 2.470325 1.397296 2.523834 2.886627 0.000000 26 C 2.799525 2.384413 3.722712 4.232159 1.391156 27 C 2.408301 2.768182 4.131856 4.880799 2.440196 28 C 1.404929 2.436857 3.585172 4.501892 2.848408 29 H 2.168957 3.429991 4.434385 5.400373 3.935398 30 H 3.395041 3.854546 5.217407 5.962684 3.413788 31 H 3.885849 3.373651 4.644397 5.016497 2.143960 32 H 3.458274 2.170930 2.860281 2.839966 1.086978 33 C 4.545695 4.369485 3.210755 3.213326 5.570696 34 C 4.516752 4.526757 3.681011 3.836350 5.667338 35 C 5.710695 5.613067 4.812342 4.792669 6.594860 36 C 6.679195 6.370302 5.379759 5.119344 7.295312 37 C 6.699005 6.258352 5.068178 4.667782 7.218546 38 C 5.769573 5.360767 4.073702 3.743202 6.430626 39 H 6.169429 5.679938 4.313524 3.889800 6.724989 40 O 7.979566 7.422409 6.202320 5.658975 8.282836 41 C 8.717821 8.227728 7.123362 6.636537 9.042237 42 O 7.949013 7.576925 6.622691 6.273839 8.391943 43 H 9.316927 8.699666 7.632539 7.046324 9.379788 44 H 9.446089 9.060167 7.927844 7.500058 9.955760 45 H 6.055574 6.070663 5.471987 5.536164 6.970474 46 H 3.842574 4.136881 3.574736 3.991947 5.307981 47 H 4.333121 4.058019 2.778279 2.794728 5.266600 48 H 3.926315 4.671399 4.231406 4.963468 5.963716 26 27 28 29 30 26 C 0.000000 27 C 1.409320 0.000000 28 C 2.437305 1.389628 0.000000 29 H 3.423302 2.155417 1.087035 0.000000 30 H 2.159681 1.086552 2.145826 2.478428 0.000000 31 H 1.086503 2.161459 3.412415 4.308400 2.474613 32 H 2.163506 3.429837 3.935384 5.022367 4.314490 33 C 6.666808 6.795535 5.874624 6.343233 7.816661 34 C 6.596714 6.602635 5.678421 6.056094 7.547510 35 C 7.515325 7.600924 6.787160 7.172021 8.507541 36 C 8.358715 8.608114 7.856924 8.330059 9.567056 37 C 8.412717 8.756559 8.000286 8.542245 9.780584 38 C 7.648552 7.951439 7.132860 7.676698 9.001625 39 H 8.000273 8.365195 7.568161 8.142917 9.436024 40 O 9.528494 9.979023 9.291440 9.876212 11.012750 41 C 10.209343 10.619264 9.948392 10.487259 11.606292 42 O 9.446674 9.758860 9.082489 9.566477 10.693067 43 H 10.560886 11.083977 10.526766 11.134031 12.065270 44 H 11.108905 11.438741 10.681666 11.148220 12.420488 45 H 7.746206 7.746876 6.968521 7.275245 8.567898 46 H 6.056985 5.873354 4.869866 5.136257 6.755513 47 H 6.420290 6.607194 5.714005 6.238961 7.655179 48 H 6.530336 6.033836 4.791487 4.746649 6.820175 31 32 33 34 35 31 H 0.000000 32 H 2.485513 0.000000 33 C 7.618255 5.831374 0.000000 34 C 7.537100 6.030988 1.398723 0.000000 35 C 8.371567 6.842358 2.450449 1.404658 0.000000 36 C 9.169098 7.367836 2.767635 2.373749 1.381616 37 C 9.234070 7.202484 2.382330 2.746586 2.421276 38 C 8.527019 6.482373 1.410329 2.435572 2.850804 39 H 8.861696 6.702816 2.178437 3.423111 3.933847 40 O 10.286862 8.133481 3.706123 4.107592 3.572640 41 C 10.939933 8.916997 4.560323 4.547483 3.591278 42 O 10.187458 8.374730 4.125602 3.697670 2.483438 43 H 11.209725 9.142545 5.370728 5.357161 4.363753 44 H 11.881682 9.885445 5.118838 5.107334 4.153343 45 H 8.565472 7.273750 3.437620 2.179799 1.084592 46 H 7.033236 5.846006 2.150080 1.085581 2.149385 47 H 7.369576 5.491310 2.131990 3.409351 4.576013 48 H 7.580041 6.683015 4.412438 4.978706 6.350431 36 37 38 39 40 36 C 0.000000 37 C 1.391793 0.000000 38 C 2.426061 1.379881 0.000000 39 H 3.411370 2.154486 1.083562 0.000000 40 O 2.262272 1.376933 2.480368 2.803978 0.000000 41 C 2.234843 2.235698 3.588574 4.130973 1.430764 42 O 1.374510 2.262799 3.573988 4.416285 2.318205 43 H 3.049569 3.051266 4.362350 4.823406 2.070395 44 H 2.885230 2.886701 4.150201 4.617748 2.075882 45 H 2.155918 3.408911 3.935371 5.018398 4.417364 46 H 3.358429 3.832038 3.414636 4.316610 5.191752 47 H 4.742405 3.927511 2.556811 2.320382 4.958653 48 H 7.063480 6.681796 5.448662 5.468687 7.891959 41 42 43 44 45 41 C 0.000000 42 O 1.433220 0.000000 43 H 1.093801 2.071179 0.000000 44 H 1.099382 2.076081 1.806450 0.000000 45 H 4.138738 2.808625 4.822105 4.635662 0.000000 46 H 5.574350 4.610344 6.367084 6.110293 2.497784 47 H 6.142381 6.027308 6.865948 6.672760 5.542251 48 H 8.853650 8.424324 9.729289 9.216759 6.980635 46 47 48 46 H 0.000000 47 H 3.769424 0.000000 48 H 4.588769 3.383024 0.000000 Stoichiometry C22H19N3O4 Framework group C1[X(C22H19N3O4)] Deg. of freedom 138 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 1.314978 2.043428 -0.127957 2 7 0 0.028038 1.476191 -0.607426 3 6 0 -0.864468 2.303533 -1.231384 4 6 0 -0.703126 3.800203 -0.995850 5 7 0 0.088645 4.162724 0.165090 6 6 0 1.126471 3.390548 0.594338 7 8 0 1.900920 3.729953 1.481844 8 6 0 -0.103277 5.496082 0.718480 9 1 0 0.124292 6.267358 -0.029551 10 1 0 -1.141767 5.622245 1.046169 11 1 0 0.569928 5.609592 1.567460 12 1 0 -1.715379 4.198225 -0.877592 13 1 0 -0.296738 4.248052 -1.918150 14 8 0 -1.765551 1.908995 -1.963470 15 6 0 -0.131242 0.028810 -0.951217 16 6 0 1.144589 -0.696716 -0.665557 17 6 0 2.160153 -0.264037 0.140259 18 6 0 2.094048 1.082630 0.784665 19 1 0 1.617544 1.050149 1.773452 20 1 0 3.084129 1.516613 0.945593 21 6 0 3.150375 -1.308598 0.172312 22 6 0 2.654817 -2.363517 -0.646857 23 7 0 1.435665 -1.955314 -1.159606 24 1 0 0.794202 -2.537633 -1.676262 25 6 0 3.364972 -3.551041 -0.841541 26 6 0 4.593857 -3.677905 -0.201960 27 6 0 5.105689 -2.645045 0.608849 28 6 0 4.397520 -1.464790 0.800053 29 1 0 4.800463 -0.675526 1.429612 30 1 0 6.069897 -2.777229 1.091993 31 1 0 5.169502 -4.590252 -0.331365 32 1 0 2.973024 -4.347382 -1.469028 33 6 0 -1.323417 -0.606787 -0.222650 34 6 0 -1.243961 -0.914400 1.139512 35 6 0 -2.311165 -1.514537 1.827971 36 6 0 -3.446859 -1.797481 1.093802 37 6 0 -3.531735 -1.499643 -0.263097 38 6 0 -2.494364 -0.903545 -0.950556 39 1 0 -2.586035 -0.639922 -1.997555 40 8 0 -4.752941 -1.908945 -0.749999 41 6 0 -5.506310 -2.314504 0.396754 42 8 0 -4.608424 -2.402898 1.510355 43 1 0 -5.952019 -3.296063 0.211589 44 1 0 -6.282005 -1.565590 0.611381 45 1 0 -2.245886 -1.754302 2.883713 46 1 0 -0.329558 -0.694933 1.681902 47 1 0 -0.352165 -0.012842 -2.025226 48 1 0 1.954815 2.241262 -1.004584 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1766164 0.1413924 0.0891413 Standard basis: 6-31G(d) (6D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 888 primitive gaussians, 473 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2716.7257648083 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 473 RedAO= T EigKep= 3.44D-04 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-13362/179473/Gau-10091.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999541 0.002107 -0.003180 0.030038 Ang= 3.47 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1314.94021729 A.U. after 12 cycles NFock= 12 Conv=0.87D-08 -V/T= 2.0093 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 -0.000012827 0.000100515 0.000045069 2 7 -0.000000829 -0.000127330 -0.000042949 3 6 -0.000035542 0.000165770 0.000059919 4 6 -0.000047484 -0.000095014 0.000063242 5 7 -0.000046569 0.000109498 -0.000031539 6 6 -0.000051189 0.000014741 0.000060481 7 8 0.000032921 -0.000071650 -0.000059272 8 6 -0.000063580 -0.000044642 0.000053408 9 1 0.000017825 -0.000024565 -0.000047226 10 1 -0.000023397 0.000007470 -0.000002495 11 1 0.000046084 0.000020671 -0.000014526 12 1 0.000024822 0.000046113 0.000007996 13 1 0.000006813 0.000004873 0.000009744 14 8 0.000121009 -0.000083337 -0.000139737 15 6 0.000007822 -0.000032828 -0.000054751 16 6 -0.000099277 0.000102067 0.000026786 17 6 0.000102027 0.000203860 -0.000103534 18 6 0.000009134 -0.000182040 0.000016579 19 1 0.000001884 -0.000012001 0.000071143 20 1 -0.000003446 0.000043128 -0.000013963 21 6 -0.000120980 -0.000105181 0.000010900 22 6 0.000102787 0.000152773 -0.000035931 23 7 0.000131726 -0.000249772 0.000189673 24 1 -0.000089556 0.000106295 -0.000110876 25 6 -0.000069395 -0.000036471 0.000049904 26 6 0.000041405 -0.000001268 -0.000026788 27 6 -0.000052789 -0.000028786 -0.000009707 28 6 0.000096939 0.000038234 0.000007229 29 1 -0.000001016 0.000011091 -0.000006022 30 1 -0.000004200 0.000001316 -0.000000947 31 1 -0.000018266 0.000003882 0.000013040 32 1 -0.000011693 -0.000008570 -0.000009096 33 6 0.000006161 0.000024015 0.000054045 34 6 0.000015982 -0.000028395 -0.000028569 35 6 0.000012533 -0.000004496 0.000061315 36 6 0.000015758 -0.000069886 -0.000015931 37 6 -0.000022935 0.000044873 -0.000023017 38 6 -0.000014521 -0.000009639 0.000082072 39 1 -0.000005540 0.000004087 -0.000000014 40 8 0.000006167 -0.000017750 -0.000039141 41 6 0.000030168 -0.000043385 0.000016257 42 8 -0.000003950 0.000042630 0.000001302 43 1 -0.000001382 0.000000069 0.000008392 44 1 0.000010241 0.000005465 0.000003683 45 1 0.000011039 -0.000002426 0.000003436 46 1 -0.000043674 0.000014701 -0.000043720 47 1 -0.000016969 0.000014604 -0.000040804 48 1 0.000009758 -0.000003312 -0.000015060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249772 RMS 0.000062972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000227237 RMS 0.000036226 Search for a local minimum. Step number 34 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 32 33 34 DE= 9.89D-06 DEPred=-3.69D-05 R=-2.68D-01 Trust test=-2.68D-01 RLast= 3.08D-01 DXMaxT set to 1.35D+00 ITU= -1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 0 -1 1 ITU= 1 0 -1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00011 0.00142 0.00165 0.00461 0.00643 Eigenvalues --- 0.00707 0.00920 0.01011 0.01343 0.01478 Eigenvalues --- 0.01594 0.01740 0.01987 0.02240 0.02549 Eigenvalues --- 0.02637 0.02739 0.02764 0.02810 0.02815 Eigenvalues --- 0.02817 0.02820 0.02831 0.02846 0.02861 Eigenvalues --- 0.02865 0.02869 0.02874 0.02880 0.02898 Eigenvalues --- 0.03040 0.03139 0.03546 0.03804 0.04144 Eigenvalues --- 0.04836 0.05385 0.05883 0.06054 0.06221 Eigenvalues --- 0.06522 0.06758 0.07359 0.07510 0.07552 Eigenvalues --- 0.07778 0.08804 0.09823 0.09971 0.10684 Eigenvalues --- 0.11779 0.11908 0.12035 0.15652 0.15827 Eigenvalues --- 0.15959 0.15994 0.15999 0.16000 0.16003 Eigenvalues --- 0.16016 0.16075 0.16420 0.17429 0.18105 Eigenvalues --- 0.19257 0.19848 0.20247 0.21745 0.22005 Eigenvalues --- 0.22329 0.22529 0.22740 0.23316 0.23654 Eigenvalues --- 0.23806 0.24046 0.24526 0.24617 0.24894 Eigenvalues --- 0.25003 0.25168 0.25994 0.27378 0.28032 Eigenvalues --- 0.28467 0.29380 0.30410 0.31008 0.31305 Eigenvalues --- 0.31654 0.31761 0.31852 0.32073 0.32080 Eigenvalues --- 0.32148 0.32213 0.32251 0.32365 0.32701 Eigenvalues --- 0.33117 0.33259 0.33309 0.33331 0.33362 Eigenvalues --- 0.33379 0.33448 0.33710 0.34477 0.34804 Eigenvalues --- 0.36451 0.37159 0.37412 0.37789 0.39646 Eigenvalues --- 0.41518 0.43862 0.45740 0.48487 0.49386 Eigenvalues --- 0.49716 0.50671 0.50968 0.51558 0.52643 Eigenvalues --- 0.53108 0.53952 0.55389 0.55862 0.56326 Eigenvalues --- 0.56784 0.56907 0.56983 0.58350 0.61201 Eigenvalues --- 0.73841 1.00445 1.02586 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-1.99546669D-06. DidBck=T Rises=F RFO-DIIS coefs: -0.57402 3.67568 -5.63743 1.65729 1.87848 Iteration 1 RMS(Cart)= 0.03289748 RMS(Int)= 0.00025039 Iteration 2 RMS(Cart)= 0.00042305 RMS(Int)= 0.00004499 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00004499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80792 -0.00006 -0.00021 0.00014 -0.00005 2.80787 R2 2.91041 -0.00004 -0.00031 0.00027 -0.00002 2.91039 R3 2.90487 0.00001 -0.00037 -0.00003 -0.00040 2.90447 R4 2.08471 0.00000 0.00020 -0.00014 0.00006 2.08476 R5 2.58443 0.00009 -0.00074 0.00017 -0.00057 2.58386 R6 2.82732 0.00004 0.00079 -0.00009 0.00071 2.82803 R7 2.87929 -0.00007 0.00051 0.00011 0.00061 2.87991 R8 2.31718 -0.00019 0.00031 -0.00001 0.00030 2.31748 R9 2.74245 -0.00005 0.00022 0.00048 0.00068 2.74313 R10 2.06756 0.00004 -0.00038 0.00006 -0.00031 2.06725 R11 2.08415 -0.00001 0.00035 -0.00028 0.00008 2.08423 R12 2.57557 0.00000 0.00016 -0.00019 -0.00003 2.57554 R13 2.75208 -0.00003 0.00006 -0.00016 -0.00010 2.75197 R14 2.31646 0.00010 -0.00019 0.00009 -0.00010 2.31636 R15 2.07544 0.00001 0.00003 -0.00005 -0.00002 2.07542 R16 2.07161 -0.00001 -0.00005 0.00004 -0.00001 2.07160 R17 2.05872 0.00001 0.00010 -0.00006 0.00004 2.05876 R18 2.82559 -0.00005 -0.00031 0.00013 -0.00018 2.82541 R19 2.90064 0.00008 0.00020 0.00018 0.00038 2.90102 R20 2.07357 0.00002 -0.00025 -0.00008 -0.00032 2.07325 R21 2.58273 0.00003 0.00025 0.00013 0.00040 2.58313 R22 2.61362 0.00000 -0.00036 -0.00006 -0.00048 2.61314 R23 2.82395 -0.00007 0.00049 0.00015 0.00063 2.82458 R24 2.72060 0.00003 -0.00034 -0.00003 -0.00029 2.72031 R25 2.07510 0.00005 -0.00009 0.00005 -0.00004 2.07506 R26 2.06534 0.00000 0.00006 -0.00016 -0.00010 2.06524 R27 2.69209 -0.00004 0.00034 -0.00011 0.00024 2.69234 R28 2.65493 -0.00002 0.00005 0.00004 0.00008 2.65502 R29 2.61567 -0.00003 -0.00025 0.00016 -0.00015 2.61551 R30 2.64051 0.00008 0.00022 -0.00006 0.00015 2.64065 R31 1.90619 0.00002 -0.00016 0.00010 -0.00007 1.90613 R32 2.62890 0.00002 -0.00019 0.00007 -0.00012 2.62879 R33 2.05409 0.00000 0.00005 -0.00006 -0.00001 2.05408 R34 2.66323 0.00000 0.00006 0.00004 0.00012 2.66335 R35 2.05319 0.00001 0.00003 -0.00004 -0.00001 2.05318 R36 2.62602 0.00005 -0.00010 0.00004 -0.00006 2.62596 R37 2.05329 0.00000 0.00001 -0.00002 -0.00002 2.05327 R38 2.05420 0.00000 0.00003 -0.00004 -0.00001 2.05419 R39 2.64320 0.00001 0.00008 0.00004 0.00011 2.64332 R40 2.66514 0.00003 0.00046 -0.00001 0.00045 2.66559 R41 2.65442 0.00003 0.00013 -0.00007 0.00005 2.65447 R42 2.05145 0.00001 0.00005 -0.00013 -0.00008 2.05137 R43 2.61088 -0.00003 -0.00018 0.00009 -0.00010 2.61078 R44 2.04958 0.00001 0.00004 -0.00004 -0.00001 2.04958 R45 2.63011 0.00006 0.00013 -0.00011 0.00002 2.63013 R46 2.59745 0.00000 -0.00014 0.00005 -0.00008 2.59736 R47 2.60760 0.00000 -0.00012 0.00014 0.00002 2.60762 R48 2.60203 -0.00002 0.00008 -0.00006 0.00002 2.60205 R49 2.04764 0.00001 -0.00008 -0.00012 -0.00020 2.04744 R50 2.70375 0.00003 -0.00017 0.00005 -0.00012 2.70364 R51 2.70839 -0.00003 0.00005 0.00001 0.00006 2.70845 R52 2.06698 0.00001 0.00008 -0.00005 0.00003 2.06702 R53 2.07753 0.00001 0.00002 -0.00006 -0.00004 2.07749 A1 1.95976 0.00002 -0.00134 -0.00059 -0.00192 1.95784 A2 1.97352 -0.00001 -0.00043 0.00058 0.00017 1.97369 A3 1.89060 0.00002 0.00087 -0.00116 -0.00030 1.89030 A4 1.90742 -0.00003 0.00175 0.00071 0.00244 1.90986 A5 1.86169 -0.00001 -0.00055 0.00031 -0.00023 1.86146 A6 1.86493 0.00001 -0.00029 0.00015 -0.00014 1.86479 A7 2.07316 -0.00004 -0.00037 0.00001 -0.00036 2.07280 A8 2.13608 0.00001 0.00165 0.00015 0.00184 2.13792 A9 1.99426 0.00003 0.00266 0.00022 0.00286 1.99712 A10 2.04272 0.00002 -0.00167 -0.00017 -0.00185 2.04088 A11 2.16194 0.00006 0.00112 -0.00044 0.00069 2.16263 A12 2.07849 -0.00008 0.00054 0.00061 0.00116 2.07965 A13 2.01176 0.00000 -0.00172 -0.00012 -0.00186 2.00990 A14 1.85051 0.00001 0.00023 0.00005 0.00028 1.85079 A15 1.88454 0.00000 0.00089 0.00007 0.00097 1.88551 A16 1.90437 0.00001 -0.00022 0.00011 -0.00010 1.90427 A17 1.94605 0.00000 0.00055 -0.00057 -0.00002 1.94603 A18 1.85832 -0.00002 0.00041 0.00055 0.00095 1.85927 A19 2.12452 0.00001 -0.00148 0.00021 -0.00128 2.12324 A20 2.04967 0.00000 0.00093 0.00035 0.00129 2.05096 A21 2.09369 -0.00002 0.00038 0.00003 0.00041 2.09410 A22 2.02757 -0.00002 -0.00202 -0.00029 -0.00230 2.02527 A23 2.09949 -0.00001 0.00114 0.00049 0.00163 2.10112 A24 2.15584 0.00002 0.00086 -0.00022 0.00063 2.15647 A25 1.93569 0.00002 0.00000 0.00013 0.00013 1.93582 A26 1.92175 -0.00004 0.00012 0.00021 0.00033 1.92208 A27 1.88607 0.00007 0.00021 -0.00041 -0.00020 1.88587 A28 1.89554 0.00001 -0.00003 0.00012 0.00009 1.89563 A29 1.90663 -0.00006 -0.00012 0.00005 -0.00006 1.90657 A30 1.91819 -0.00001 -0.00018 -0.00011 -0.00030 1.91790 A31 1.91205 0.00002 -0.00102 -0.00002 -0.00101 1.91104 A32 1.95433 -0.00003 -0.00130 0.00006 -0.00125 1.95309 A33 1.85778 0.00000 -0.00198 -0.00007 -0.00207 1.85572 A34 1.95100 -0.00005 0.00322 -0.00024 0.00297 1.95397 A35 1.91810 -0.00001 0.00020 0.00032 0.00051 1.91862 A36 1.86763 0.00009 0.00068 -0.00003 0.00066 1.86828 A37 2.20565 -0.00008 -0.00208 -0.00009 -0.00210 2.20355 A38 2.15662 0.00009 0.00172 0.00055 0.00231 2.15894 A39 1.92018 -0.00001 0.00030 -0.00052 -0.00033 1.91985 A40 2.10211 0.00008 -0.00161 -0.00019 -0.00179 2.10032 A41 1.86975 -0.00001 -0.00013 0.00025 0.00014 1.86989 A42 2.31131 -0.00007 0.00173 -0.00005 0.00166 2.31296 A43 1.90674 -0.00004 -0.00118 0.00001 -0.00114 1.90560 A44 1.91045 0.00002 -0.00041 0.00010 -0.00031 1.91013 A45 1.87376 -0.00002 0.00055 0.00000 0.00053 1.87429 A46 1.96150 0.00000 -0.00014 -0.00013 -0.00027 1.96123 A47 1.96195 0.00002 0.00078 -0.00031 0.00046 1.96241 A48 1.84654 0.00002 0.00046 0.00035 0.00081 1.84735 A49 1.86003 -0.00001 -0.00016 0.00014 0.00001 1.86003 A50 2.34784 -0.00006 0.00028 -0.00011 0.00018 2.34801 A51 2.07532 0.00007 -0.00012 -0.00003 -0.00018 2.07514 A52 1.87656 0.00003 0.00025 -0.00040 -0.00025 1.87630 A53 2.13253 -0.00004 -0.00009 0.00013 0.00008 2.13262 A54 2.27401 0.00001 -0.00016 0.00027 0.00019 2.27420 A55 1.89802 0.00000 -0.00026 0.00057 0.00051 1.89853 A56 2.18274 0.00003 0.00070 0.00045 0.00164 2.18438 A57 2.18904 -0.00002 0.00032 0.00039 0.00119 2.19023 A58 2.05150 -0.00001 0.00009 -0.00010 -0.00002 2.05147 A59 2.11742 0.00003 -0.00009 -0.00001 -0.00009 2.11733 A60 2.11427 -0.00001 0.00000 0.00010 0.00011 2.11438 A61 2.11587 0.00002 -0.00004 0.00003 -0.00001 2.11586 A62 2.08269 -0.00003 -0.00004 0.00000 -0.00003 2.08266 A63 2.08462 0.00000 0.00007 -0.00003 0.00004 2.08466 A64 2.11360 -0.00002 0.00007 -0.00003 0.00005 2.11365 A65 2.08168 0.00001 -0.00006 0.00003 -0.00004 2.08164 A66 2.08791 0.00001 -0.00001 0.00000 -0.00001 2.08790 A67 2.07753 -0.00002 0.00009 0.00000 0.00009 2.07761 A68 2.10262 0.00001 -0.00001 -0.00006 -0.00007 2.10255 A69 2.10303 0.00002 -0.00008 0.00006 -0.00001 2.10302 A70 2.10504 -0.00023 0.00090 -0.00014 0.00077 2.10581 A71 2.07945 0.00023 -0.00070 0.00020 -0.00050 2.07895 A72 2.09847 0.00000 -0.00012 -0.00006 -0.00018 2.09828 A73 2.12718 0.00003 0.00007 0.00006 0.00013 2.12730 A74 2.08284 -0.00007 0.00044 -0.00037 0.00007 2.08291 A75 2.07311 0.00004 -0.00050 0.00030 -0.00020 2.07291 A76 2.03933 -0.00003 0.00005 0.00002 0.00007 2.03940 A77 2.12446 0.00002 -0.00014 0.00005 -0.00009 2.12438 A78 2.11935 0.00001 0.00009 -0.00007 0.00002 2.11936 A79 2.12277 0.00001 -0.00009 -0.00005 -0.00014 2.12263 A80 2.24442 0.00000 0.00003 -0.00003 -0.00001 2.24441 A81 1.91578 -0.00001 0.00005 0.00008 0.00014 1.91592 A82 2.13212 0.00002 0.00021 0.00004 0.00026 2.13238 A83 1.91264 -0.00002 -0.00016 0.00005 -0.00010 1.91254 A84 2.23827 0.00000 -0.00006 -0.00009 -0.00016 2.23811 A85 2.04648 -0.00003 -0.00013 -0.00001 -0.00013 2.04635 A86 2.11502 0.00002 -0.00039 0.00010 -0.00029 2.11473 A87 2.12103 0.00002 0.00049 -0.00007 0.00042 2.12145 A88 1.84194 0.00002 0.00017 -0.00001 0.00019 1.84214 A89 1.88637 -0.00001 -0.00004 0.00010 0.00009 1.88647 A90 1.91054 0.00000 0.00010 -0.00004 0.00005 1.91060 A91 1.91229 0.00000 0.00004 -0.00001 0.00003 1.91233 A92 1.90866 0.00000 0.00009 -0.00012 -0.00003 1.90863 A93 1.90959 0.00001 -0.00018 0.00008 -0.00010 1.90949 A94 1.93569 0.00000 -0.00003 -0.00002 -0.00005 1.93564 A95 1.84085 0.00002 0.00010 -0.00006 0.00007 1.84092 D1 0.77804 0.00000 0.00460 0.00132 0.00593 0.78398 D2 -2.80599 0.00002 0.01583 0.00235 0.01818 -2.78780 D3 2.94638 -0.00003 0.00556 0.00225 0.00781 2.95419 D4 -0.63765 -0.00001 0.01678 0.00329 0.02006 -0.61759 D5 -1.27328 -0.00001 0.00551 0.00202 0.00754 -1.26574 D6 1.42588 0.00000 0.01673 0.00306 0.01979 1.44566 D7 -0.54037 -0.00003 -0.00950 -0.00332 -0.01282 -0.55319 D8 2.62632 -0.00002 -0.00878 -0.00245 -0.01122 2.61510 D9 -2.74492 -0.00001 -0.00929 -0.00419 -0.01350 -2.75842 D10 0.42177 0.00001 -0.00857 -0.00332 -0.01189 0.40988 D11 1.52808 0.00000 -0.00954 -0.00488 -0.01442 1.51366 D12 -1.58842 0.00001 -0.00881 -0.00401 -0.01281 -1.60123 D13 0.84875 0.00002 0.00311 -0.00077 0.00234 0.85109 D14 -1.30586 0.00003 0.00431 -0.00069 0.00362 -1.30223 D15 2.98080 0.00000 0.00369 -0.00115 0.00255 2.98335 D16 3.04542 0.00002 0.00239 -0.00057 0.00183 3.04725 D17 0.89081 0.00003 0.00360 -0.00048 0.00312 0.89393 D18 -1.10572 0.00000 0.00297 -0.00094 0.00204 -1.10367 D19 -1.22966 0.00000 0.00248 0.00023 0.00271 -1.22696 D20 2.89891 0.00001 0.00368 0.00031 0.00399 2.90290 D21 0.90239 -0.00002 0.00306 -0.00015 0.00291 0.90530 D22 -0.34185 0.00001 0.00809 0.00087 0.00896 -0.33289 D23 2.79163 0.00000 0.00726 0.00151 0.00877 2.80040 D24 -3.07566 0.00000 -0.00210 -0.00007 -0.00216 -3.07783 D25 0.05781 -0.00001 -0.00293 0.00057 -0.00235 0.05546 D26 0.05117 -0.00001 -0.02544 -0.00386 -0.02930 0.02187 D27 2.22602 -0.00010 -0.02296 -0.00414 -0.02710 2.19892 D28 -2.02190 -0.00001 -0.02401 -0.00419 -0.02821 -2.05010 D29 2.76855 -0.00002 -0.01536 -0.00292 -0.01827 2.75028 D30 -1.33978 -0.00010 -0.01288 -0.00320 -0.01607 -1.35585 D31 0.69549 -0.00001 -0.01393 -0.00325 -0.01718 0.67831 D32 -0.32263 0.00000 -0.01540 -0.00118 -0.01658 -0.33921 D33 -2.43126 -0.00001 -0.01423 -0.00128 -0.01551 -2.44677 D34 1.86592 0.00000 -0.01522 -0.00197 -0.01718 1.84874 D35 2.82667 0.00001 -0.01462 -0.00178 -0.01639 2.81028 D36 0.71805 -0.00001 -0.01345 -0.00188 -0.01533 0.70272 D37 -1.26796 0.00001 -0.01443 -0.00256 -0.01700 -1.28496 D38 0.56017 -0.00001 0.01039 -0.00099 0.00940 0.56957 D39 -2.76871 0.00000 0.00943 0.00256 0.01200 -2.75671 D40 2.63922 0.00001 0.00940 -0.00093 0.00846 2.64768 D41 -0.68967 0.00002 0.00843 0.00262 0.01106 -0.67860 D42 -1.59623 -0.00001 0.01008 -0.00053 0.00955 -1.58667 D43 1.35808 0.00000 0.00911 0.00303 0.01215 1.37023 D44 -0.10926 0.00001 0.00209 0.00325 0.00534 -0.10391 D45 3.00634 0.00000 0.00134 0.00235 0.00370 3.01004 D46 -3.05894 0.00000 0.00303 -0.00043 0.00260 -3.05634 D47 0.05666 -0.00001 0.00228 -0.00132 0.00095 0.05761 D48 -1.03845 -0.00003 0.00173 -0.00537 -0.00363 -1.04207 D49 1.06007 -0.00003 0.00178 -0.00499 -0.00321 1.05687 D50 -3.12784 -0.00002 0.00175 -0.00526 -0.00350 -3.13135 D51 1.91931 -0.00001 0.00060 -0.00186 -0.00126 1.91805 D52 -2.26535 -0.00001 0.00065 -0.00148 -0.00085 -2.26620 D53 -0.17008 -0.00001 0.00062 -0.00175 -0.00114 -0.17122 D54 0.32369 0.00000 0.01744 0.00234 0.01978 0.34347 D55 -2.86323 -0.00001 0.01610 0.00035 0.01645 -2.84678 D56 -1.85310 0.00007 0.01758 0.00245 0.02003 -1.83307 D57 1.24317 0.00005 0.01624 0.00045 0.01669 1.25986 D58 2.35903 0.00000 0.01455 0.00243 0.01699 2.37602 D59 -0.82788 -0.00001 0.01321 0.00043 0.01365 -0.81423 D60 -1.30765 0.00002 -0.02591 -0.00216 -0.02808 -1.33572 D61 1.85655 0.00002 -0.03098 -0.00198 -0.03297 1.82358 D62 0.84541 -0.00002 -0.02581 -0.00231 -0.02812 0.81729 D63 -2.27358 -0.00003 -0.03088 -0.00214 -0.03301 -2.30659 D64 2.94622 -0.00001 -0.02323 -0.00208 -0.02531 2.92091 D65 -0.17277 -0.00002 -0.02830 -0.00191 -0.03020 -0.20297 D66 -0.05496 0.00003 0.00063 -0.00022 0.00040 -0.05456 D67 3.09260 0.00000 -0.00002 -0.00036 -0.00038 3.09222 D68 3.12682 0.00004 0.00177 0.00152 0.00328 3.13010 D69 -0.00880 0.00001 0.00112 0.00139 0.00251 -0.00629 D70 -3.08357 -0.00001 -0.00059 -0.00021 -0.00079 -3.08436 D71 -0.10952 0.00008 0.01302 0.00853 0.02153 -0.08798 D72 0.01919 -0.00002 -0.00181 -0.00191 -0.00371 0.01548 D73 2.99324 0.00006 0.01180 0.00683 0.01862 3.01186 D74 -0.54556 -0.00004 -0.01152 -0.00054 -0.01207 -0.55763 D75 1.57850 -0.00003 -0.01295 -0.00049 -0.01344 1.56506 D76 -2.62367 0.00001 -0.01191 -0.00034 -0.01226 -2.63594 D77 2.58830 0.00000 -0.01071 -0.00036 -0.01107 2.57723 D78 -1.57082 0.00000 -0.01214 -0.00031 -0.01245 -1.58327 D79 0.51019 0.00004 -0.01110 -0.00016 -0.01127 0.49892 D80 -0.00446 0.00000 -0.00004 -0.00037 -0.00041 -0.00487 D81 3.13489 0.00000 0.00005 -0.00024 -0.00018 3.13471 D82 -3.13908 -0.00003 -0.00076 -0.00053 -0.00130 -3.14038 D83 0.00027 -0.00003 -0.00066 -0.00040 -0.00107 -0.00080 D84 0.01590 -0.00001 -0.00103 -0.00078 -0.00180 0.01410 D85 -3.13790 -0.00001 -0.00042 -0.00025 -0.00066 -3.13855 D86 -3.12387 -0.00001 -0.00110 -0.00088 -0.00199 -3.12585 D87 0.00552 0.00000 -0.00049 -0.00035 -0.00084 0.00468 D88 3.13808 0.00001 0.00038 0.00029 0.00067 3.13875 D89 0.00112 0.00000 0.00031 0.00004 0.00035 0.00147 D90 -0.00596 0.00000 0.00048 0.00043 0.00092 -0.00504 D91 3.14026 -0.00001 0.00041 0.00018 0.00060 3.14086 D92 -0.02151 0.00002 0.00173 0.00162 0.00334 -0.01817 D93 -2.99481 -0.00007 -0.01200 -0.00716 -0.01913 -3.01394 D94 3.13362 0.00001 0.00105 0.00103 0.00207 3.13570 D95 0.16033 -0.00007 -0.01267 -0.00775 -0.02040 0.13993 D96 -0.00071 0.00000 0.00016 0.00001 0.00017 -0.00055 D97 3.14062 0.00000 0.00003 0.00001 0.00004 3.14066 D98 3.12562 0.00001 0.00093 0.00066 0.00159 3.12721 D99 -0.01623 0.00001 0.00080 0.00067 0.00147 -0.01476 D100 -0.00358 0.00000 0.00018 0.00025 0.00042 -0.00315 D101 3.13911 0.00000 0.00006 0.00012 0.00018 3.13929 D102 3.13827 0.00000 0.00031 0.00024 0.00055 3.13882 D103 -0.00222 0.00000 0.00019 0.00012 0.00031 -0.00191 D104 0.00308 0.00000 -0.00018 -0.00016 -0.00034 0.00274 D105 -3.13965 0.00000 -0.00029 -0.00013 -0.00043 -3.14007 D106 -3.13962 0.00000 -0.00006 -0.00003 -0.00009 -3.13971 D107 0.00084 0.00000 -0.00018 -0.00001 -0.00018 0.00066 D108 0.00186 0.00000 -0.00017 -0.00019 -0.00036 0.00150 D109 3.13883 0.00001 -0.00010 0.00006 -0.00004 3.13879 D110 -3.13860 -0.00001 -0.00005 -0.00021 -0.00027 -3.13886 D111 -0.00163 0.00001 0.00002 0.00003 0.00005 -0.00158 D112 -3.12467 -0.00003 -0.00558 0.00009 -0.00548 -3.13015 D113 0.00495 -0.00003 -0.00552 -0.00025 -0.00577 -0.00082 D114 -0.00593 -0.00002 -0.00045 -0.00008 -0.00053 -0.00646 D115 3.12370 -0.00002 -0.00040 -0.00043 -0.00083 3.12287 D116 3.11867 0.00002 0.00647 -0.00044 0.00603 3.12470 D117 -0.06114 0.00001 0.00583 0.00011 0.00595 -0.05519 D118 -0.00041 0.00002 0.00142 -0.00027 0.00115 0.00074 D119 3.10297 0.00000 0.00078 0.00029 0.00107 3.10404 D120 0.00726 0.00000 -0.00085 0.00040 -0.00045 0.00681 D121 3.13881 0.00001 0.00003 -0.00012 -0.00009 3.13872 D122 -3.12244 0.00000 -0.00091 0.00075 -0.00016 -3.12259 D123 0.00912 0.00001 -0.00003 0.00023 0.00020 0.00932 D124 -0.00247 0.00001 0.00117 -0.00038 0.00079 -0.00168 D125 3.11389 0.00001 0.00095 -0.00028 0.00067 3.11456 D126 -3.13406 0.00000 0.00030 0.00014 0.00044 -3.13362 D127 -0.01770 0.00001 0.00008 0.00024 0.00032 -0.01738 D128 -0.00382 -0.00001 -0.00019 0.00004 -0.00016 -0.00397 D129 3.12006 0.00000 -0.00034 -0.00002 -0.00036 3.11970 D130 -3.12445 -0.00001 -0.00001 -0.00004 -0.00005 -3.12451 D131 -0.00058 0.00000 -0.00015 -0.00011 -0.00026 -0.00084 D132 3.03288 -0.00001 0.00087 0.00041 0.00128 3.03417 D133 -0.13154 0.00000 0.00067 0.00050 0.00117 -0.13037 D134 0.00520 -0.00001 -0.00112 0.00029 -0.00083 0.00437 D135 -3.09804 0.00001 -0.00046 -0.00027 -0.00073 -3.09877 D136 -3.11514 -0.00002 -0.00095 0.00036 -0.00058 -3.11572 D137 0.06481 0.00000 -0.00029 -0.00020 -0.00048 0.06432 D138 0.13271 0.00000 -0.00042 -0.00034 -0.00076 0.13195 D139 -3.02798 0.00001 -0.00057 -0.00040 -0.00097 -3.02896 D140 -0.21305 0.00000 0.00083 0.00064 0.00147 -0.21158 D141 -2.29047 0.00000 0.00068 0.00074 0.00142 -2.28905 D142 1.86649 0.00000 0.00063 0.00079 0.00142 1.86791 D143 0.21266 0.00000 -0.00093 -0.00071 -0.00164 0.21102 D144 2.29127 0.00000 -0.00077 -0.00077 -0.00153 2.28974 D145 -1.86860 0.00000 -0.00086 -0.00081 -0.00167 -1.87027 Item Value Threshold Converged? Maximum Force 0.000227 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.158864 0.001800 NO RMS Displacement 0.033002 0.001200 NO Predicted change in Energy=-1.482385D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.392659 -0.539764 0.139387 2 7 0 -0.019538 0.158007 1.384774 3 6 0 0.456625 1.417672 1.621574 4 6 0 1.698723 1.842920 0.847703 5 7 0 2.483891 0.754490 0.294541 6 6 0 1.902509 -0.402243 -0.131503 7 8 0 2.509229 -1.287247 -0.724091 8 6 0 3.882531 1.021499 -0.010861 9 1 0 3.975477 1.832537 -0.745546 10 1 0 4.418855 1.311531 0.900173 11 1 0 4.317634 0.111867 -0.423359 12 1 0 2.315854 2.407232 1.552974 13 1 0 1.386369 2.554453 0.065016 14 8 0 -0.060356 2.208815 2.403092 15 6 0 -1.287855 -0.170273 2.108099 16 6 0 -1.992872 -1.282192 1.399548 17 6 0 -1.431692 -2.162990 0.517634 18 6 0 0.004045 -2.026734 0.124910 19 1 0 0.674366 -2.586204 0.790815 20 1 0 0.198947 -2.405469 -0.881548 21 6 0 -2.459923 -3.096138 0.137890 22 6 0 -3.635846 -2.715683 0.846618 23 7 0 -3.324906 -1.595855 1.598253 24 1 0 -3.927815 -1.163207 2.281442 25 6 0 -4.840167 -3.412824 0.719112 26 6 0 -4.860903 -4.509887 -0.135969 27 6 0 -3.710780 -4.901438 -0.850295 28 6 0 -2.514648 -4.205889 -0.722000 29 1 0 -1.632861 -4.518129 -1.275706 30 1 0 -3.763168 -5.762662 -1.510692 31 1 0 -5.781605 -5.074286 -0.255285 32 1 0 -5.728699 -3.110522 1.267414 33 6 0 -1.035341 -0.500345 3.585928 34 6 0 -0.508217 -1.740949 3.959609 35 6 0 -0.279567 -2.075256 5.304638 36 6 0 -0.607996 -1.121899 6.249078 37 6 0 -1.138479 0.112524 5.885888 38 6 0 -1.362279 0.457302 4.568640 39 1 0 -1.738993 1.435559 4.294818 40 8 0 -1.398327 0.853866 7.016757 41 6 0 -0.842409 0.105470 8.102008 42 8 0 -0.513479 -1.202830 7.617899 43 1 0 -1.582479 0.020205 8.902923 44 1 0 0.070028 0.601730 8.462249 45 1 0 0.126836 -3.039041 5.591501 46 1 0 -0.278062 -2.473922 3.192685 47 1 0 -1.901872 0.738552 2.081940 48 1 0 -0.125646 -0.065589 -0.711254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.485859 0.000000 3 C 2.456120 1.367320 0.000000 4 C 2.807971 2.465725 1.523982 0.000000 5 N 2.464228 2.794916 2.512097 1.451604 0.000000 6 C 1.540111 2.511422 2.911349 2.457871 1.362919 7 O 2.405036 3.595933 4.126975 3.595192 2.281873 8 C 3.826137 4.233149 3.815577 2.486137 1.456282 9 H 4.387198 4.827261 4.261184 2.778877 2.113952 10 H 4.496259 4.611376 4.028766 2.772047 2.102658 11 H 4.018300 4.699206 4.560074 3.386862 2.071463 12 H 3.792320 3.246746 2.107289 1.093940 2.084093 13 H 3.250719 3.075921 2.139992 1.102926 2.120638 14 O 3.589467 2.290078 1.226355 2.376441 3.610296 15 C 2.614666 1.496528 2.408627 3.815913 4.286052 16 C 2.798207 2.443038 3.652204 4.868134 5.040885 17 C 2.471070 2.851865 4.195899 5.094680 4.888072 18 C 1.536981 2.522083 3.782693 4.285859 3.730096 19 H 2.166018 2.892228 4.094948 4.546392 3.831567 20 H 2.135576 3.428608 4.576945 4.825810 4.073020 21 C 3.830440 4.254369 5.575128 6.495573 6.268426 22 C 4.632887 4.650310 5.868006 7.017014 7.056774 23 N 4.130848 3.747941 4.835480 6.133950 6.400461 24 H 4.862466 4.221878 5.130270 6.538374 6.981068 25 C 5.997751 6.035926 7.225243 8.390260 8.437333 26 C 6.590722 6.894977 8.154816 9.184469 9.046823 27 C 6.069751 6.649720 7.962949 8.810919 8.466057 28 C 4.757614 5.450473 6.778292 7.536879 7.115062 29 H 4.683226 5.616690 6.927765 7.488075 6.871233 30 H 6.875487 7.579763 8.898030 9.656043 9.206404 31 H 7.670671 7.954125 9.196936 10.247909 10.128937 32 H 6.734409 6.579633 7.673865 8.937525 9.128605 33 C 3.730869 2.512044 3.124651 4.523701 4.979240 34 C 4.104695 3.236451 4.046507 5.234373 5.349079 35 C 5.430418 4.518895 5.129083 6.255398 6.383199 36 C 6.218401 5.064178 5.384852 6.579206 6.966858 37 C 5.982653 4.638332 4.736258 6.035502 6.693044 38 C 4.867467 3.468363 3.593873 5.013486 5.757540 39 H 5.070843 3.613451 3.459378 4.885329 5.856519 40 O 7.242103 5.839907 5.732951 6.973318 7.763354 41 C 8.083628 6.767652 6.738352 7.880420 8.511288 42 O 7.562333 6.399040 6.615440 7.746353 8.151496 43 H 9.000795 7.680127 7.689532 8.886796 9.548758 44 H 8.406969 7.091937 6.900004 7.885081 8.518305 45 H 6.003548 5.285744 5.977573 6.986271 6.928518 46 H 3.676066 3.203503 4.260595 5.295446 5.142983 47 H 3.266875 2.089558 2.497128 3.963238 4.736028 48 H 1.103210 2.110589 2.825100 3.066118 2.914419 6 7 8 9 10 6 C 0.000000 7 O 1.225766 0.000000 8 C 2.441737 2.779382 0.000000 9 H 3.109418 3.447230 1.098264 0.000000 10 H 3.214557 3.610894 1.096242 1.782252 0.000000 11 H 2.486427 2.306142 1.089449 1.783698 1.789184 12 H 3.301736 4.344145 2.611572 2.892717 2.459537 13 H 3.007835 4.079482 2.930278 2.807428 3.382058 14 O 4.134566 5.348317 4.773179 5.132587 4.809076 15 C 3.904875 4.866907 5.713423 6.313255 6.018419 16 C 4.276964 4.977830 6.466576 7.065702 6.934481 17 C 3.826030 4.223703 6.217816 6.840858 6.815243 18 C 2.511749 2.746560 4.934856 5.605706 5.588882 19 H 2.669961 2.710895 4.893928 5.725645 5.406062 20 H 2.734521 2.571501 5.105976 5.678148 5.899004 21 C 5.134243 5.357944 7.563318 8.153935 8.205255 22 C 6.081291 6.501500 8.439655 9.008525 9.005528 23 N 5.634060 6.286943 7.834981 8.398979 8.300966 24 H 6.355632 7.105220 8.427876 8.977703 8.814711 25 C 7.433090 7.785534 9.812315 10.362172 10.396240 26 C 7.913059 8.065367 10.346957 10.894014 11.003473 27 C 7.229691 7.194916 9.666654 10.219390 10.380563 28 C 5.858983 5.810147 8.291875 8.864810 9.008154 29 H 5.545139 5.282025 7.918766 8.489139 8.680015 30 H 7.920616 7.745389 10.331072 10.870102 11.081606 31 H 8.993827 9.126849 11.428642 11.964330 12.089795 32 H 8.217487 8.669134 10.539607 11.075056 11.075300 33 C 4.739186 5.635554 6.279997 7.022272 6.343850 34 C 4.933653 5.589980 6.532566 7.416994 6.553917 35 C 6.091967 6.689090 7.427481 8.365463 7.276319 36 C 6.894371 7.639995 7.996613 8.869142 7.733149 37 C 6.761774 7.678343 7.797975 8.549087 7.561675 38 C 5.786969 6.785650 6.985570 7.656597 6.899918 39 H 6.019167 7.116918 7.093084 7.630073 7.032644 40 O 7.973139 8.931634 8.792211 9.491517 8.453500 41 C 8.693851 9.543226 9.433070 10.221252 9.000106 42 O 8.156664 8.873144 9.081328 9.965510 8.705043 43 H 9.692495 10.541865 10.503546 11.281328 10.086007 44 H 8.844124 9.690552 9.300805 10.077247 8.752206 45 H 6.546640 6.973613 7.872718 8.871441 7.704380 46 H 4.482965 4.951599 6.308028 7.221347 6.453395 47 H 4.546873 5.606736 6.157855 6.613222 6.455731 48 H 2.136086 2.904339 4.211626 4.519211 5.014544 11 12 13 14 15 11 H 0.000000 12 H 3.630663 0.000000 13 H 3.846694 1.760578 0.000000 14 O 5.617189 2.531490 2.771115 0.000000 15 C 6.157060 4.465245 4.330103 2.693295 0.000000 16 C 6.714825 5.674549 5.283946 4.114468 1.495144 17 C 6.254214 6.000246 5.513674 4.954614 2.553662 18 C 4.845747 5.200373 4.785570 4.809796 3.008071 19 H 4.693316 5.311287 5.240238 5.111894 3.379685 20 H 4.848763 5.793986 5.187175 5.669896 4.018043 21 C 7.519413 7.422775 6.835821 6.247527 3.717009 22 C 8.536142 7.884537 7.321740 6.281514 3.685581 23 N 8.087746 6.917002 6.463125 5.077457 2.538071 24 H 8.770929 7.229253 6.853765 5.132502 2.825837 25 C 9.878968 9.261588 8.649045 7.568700 5.006230 26 C 10.280503 10.109644 9.432588 8.639042 6.052666 27 C 9.474752 9.773058 9.077942 8.629359 6.083304 28 C 8.087786 8.499566 7.844715 7.545739 5.079437 29 H 7.587605 8.458984 7.806069 7.826756 5.520238 30 H 10.049465 10.634271 9.908329 9.621485 7.106169 31 H 11.354253 11.171918 10.472827 9.635519 7.058946 32 H 10.685098 9.759200 9.173979 7.855904 5.391930 33 C 6.715917 4.880309 5.252932 3.112756 1.535151 34 C 6.777328 5.565489 6.099819 4.268953 2.550088 35 C 7.663401 6.395615 7.187711 5.178831 3.855317 36 C 8.384833 6.561788 7.465633 5.117145 4.302965 37 C 8.341209 5.997686 6.798560 4.205550 3.791303 38 C 7.569729 5.140538 5.677653 3.074476 2.540404 39 H 7.790769 4.990355 5.376898 2.644688 2.750266 40 O 9.411594 6.786826 7.679403 4.991188 5.015575 41 C 9.965339 7.626439 8.692422 6.124811 6.016760 42 O 9.472588 7.604011 8.647118 6.248108 5.658951 43 H 11.036271 8.655441 9.661525 7.025288 6.803875 44 H 9.860840 7.486098 8.721205 6.270017 6.543322 45 H 7.979321 7.124843 7.963393 6.143369 4.729193 46 H 6.393943 5.765650 6.151196 4.753829 2.739126 47 H 6.734353 4.566564 4.263567 2.378234 1.097116 48 H 4.456132 4.147589 3.123044 3.856984 3.051301 16 17 18 19 20 16 C 0.000000 17 C 1.366932 0.000000 18 C 2.483289 1.494704 0.000000 19 H 3.030703 2.165460 1.098074 0.000000 20 H 3.356966 2.162288 1.092879 1.747995 0.000000 21 C 2.258389 1.439524 2.686062 3.241930 2.930164 22 C 2.249443 2.296082 3.774165 4.312517 4.217633 23 N 1.382817 2.252473 3.665830 4.198442 4.384338 24 H 2.129765 3.215776 4.566819 5.042515 5.345829 25 C 3.620729 3.635984 5.073531 5.576604 5.382337 26 C 4.582732 4.206496 5.468257 5.932848 5.530511 27 C 4.594774 3.816356 4.797382 5.223318 4.638621 28 C 3.649825 2.623532 3.436537 3.883529 3.260455 29 H 4.214011 2.967022 3.293666 3.650498 2.823865 30 H 5.628327 4.744210 5.551959 5.922713 5.231149 31 H 5.610076 5.291010 6.550257 6.997459 6.578890 32 H 4.161329 4.463660 5.945105 6.442150 6.344456 33 C 2.511654 3.512252 3.922861 3.884143 5.011119 34 C 2.994757 3.588609 3.879304 3.486290 4.937456 35 C 4.337521 4.924479 5.187714 4.641730 6.213446 36 C 5.045940 5.883179 6.220832 5.794935 7.290030 37 C 4.775192 5.837986 6.250652 6.043948 7.343513 38 C 3.669691 4.825081 5.271055 5.261447 6.351176 39 H 3.979097 5.226003 5.693311 5.854649 6.730815 40 O 6.038978 7.165273 7.600135 7.408947 8.692397 41 C 6.940614 7.938255 8.300414 7.937207 9.385814 42 O 6.392401 7.223488 7.555894 7.066384 8.613622 43 H 7.626617 8.666150 9.152078 8.814364 10.236857 44 H 7.595160 8.544925 8.742105 8.329409 9.816639 45 H 5.015191 5.379647 5.560886 4.852982 6.504381 46 H 2.752478 2.929751 3.113006 2.586254 4.102633 47 H 2.134793 3.329725 3.887067 4.399773 4.804224 48 H 3.069550 2.759531 2.135903 3.041337 2.368417 21 22 23 24 25 21 C 0.000000 22 C 1.424724 0.000000 23 N 2.265327 1.384071 0.000000 24 H 3.238171 2.134045 1.008679 0.000000 25 C 2.470561 1.397374 2.523941 2.886873 0.000000 26 C 2.799713 2.384410 3.722687 4.232588 1.391094 27 C 2.408373 2.768151 4.131727 4.881522 2.440190 28 C 1.404974 2.436875 3.585020 4.502846 2.848473 29 H 2.168950 3.430018 4.434224 5.401447 3.935456 30 H 3.395088 3.854504 5.217268 5.963420 3.413751 31 H 3.886030 3.373645 4.644401 5.016779 2.143878 32 H 3.458458 2.170945 2.860401 2.839625 1.086973 33 C 4.544947 4.378832 3.223834 3.241524 5.583714 34 C 4.500137 4.519168 3.678422 3.852750 5.662312 35 C 5.700126 5.616823 4.820913 4.825066 6.604181 36 C 6.683852 6.394888 5.407070 5.173494 7.330766 37 C 6.714254 6.295223 5.107136 4.732855 7.268159 38 C 5.784748 5.393551 4.109813 3.799908 6.472437 39 H 6.191614 5.720223 4.356152 3.949457 6.775675 40 O 8.003021 7.471197 6.250843 5.734989 8.349326 41 C 8.734633 8.270603 7.166319 6.708819 9.103164 42 O 7.957625 7.608426 6.655429 6.335380 8.437865 43 H 9.343839 8.752454 7.681531 7.123558 9.453728 44 H 9.453562 9.095964 7.966769 7.569685 10.009137 45 H 6.036262 6.064342 5.472050 5.560165 6.967855 46 H 3.805186 4.103314 3.549151 3.983596 5.273793 47 H 4.335389 4.057638 2.776407 2.785845 5.265434 48 H 3.918433 4.665990 4.232115 4.961601 5.956226 26 27 28 29 30 26 C 0.000000 27 C 1.409382 0.000000 28 C 2.437368 1.389597 0.000000 29 H 3.423350 2.155376 1.087029 0.000000 30 H 2.159706 1.086542 2.145782 2.478364 0.000000 31 H 1.086496 2.161534 3.412469 4.308439 2.474670 32 H 2.163511 3.429880 3.935445 5.022421 4.314514 33 C 6.675618 6.797623 5.871767 6.335228 7.817197 34 C 6.586855 6.586371 5.658547 6.032088 7.529481 35 C 7.517731 7.592347 6.771672 7.148424 8.495950 36 C 8.386567 8.620515 7.857623 8.319081 9.576316 37 C 8.454933 8.782523 8.012909 8.542587 9.803887 38 C 7.684185 7.974736 7.145921 7.680138 9.022777 39 H 8.045280 8.397480 7.589206 8.154043 9.466553 40 O 9.587533 10.018058 9.313198 9.883233 11.049358 41 C 10.262265 10.650841 9.962294 10.485418 11.634853 42 O 9.484682 9.778177 9.087186 9.557219 10.709049 43 H 10.628800 11.130027 10.553102 11.144663 12.109515 44 H 11.152223 11.458746 10.683828 11.132860 12.436175 45 H 7.735945 7.726096 6.942569 7.241738 8.543500 46 H 6.018930 5.832844 4.829781 5.097135 6.714427 47 H 6.420366 6.609057 5.717085 6.243304 7.657494 48 H 6.519616 6.021458 4.780118 4.734492 6.806416 31 32 33 34 35 31 H 0.000000 32 H 2.485515 0.000000 33 C 7.629081 5.849456 0.000000 34 C 7.528950 6.031341 1.398783 0.000000 35 C 8.377312 6.860320 2.450613 1.404687 0.000000 36 C 9.202952 7.415740 2.767909 2.373783 1.381565 37 C 9.283083 7.265566 2.382448 2.746477 2.421149 38 C 8.567332 6.533995 1.410567 2.435703 2.850932 39 H 8.912028 6.763859 2.178388 3.423065 3.933889 40 O 10.355613 8.217265 3.706242 4.107495 3.572497 41 C 11.003176 8.996116 4.560615 4.547572 3.591328 42 O 10.233688 8.436022 4.125847 3.697659 2.483348 43 H 11.289787 9.235453 5.370360 5.356497 4.363049 44 H 11.935417 9.958499 5.120050 5.108452 4.154393 45 H 8.557850 7.279432 3.437725 2.179772 1.084589 46 H 6.995668 5.815614 2.150144 1.085539 2.149251 47 H 7.369127 5.488481 2.132539 3.408202 4.575497 48 H 7.568674 6.676896 4.413880 4.976962 6.344557 36 37 38 39 40 36 C 0.000000 37 C 1.391804 0.000000 38 C 2.426250 1.379891 0.000000 39 H 3.411580 2.154656 1.083456 0.000000 40 O 2.262212 1.376944 2.480290 2.804170 0.000000 41 C 2.234890 2.235821 3.588696 4.131306 1.430702 42 O 1.374465 2.262884 3.574141 4.416543 2.318259 43 H 3.049084 3.050928 4.361829 4.823106 2.070392 44 H 2.885956 2.887464 4.151211 4.619016 2.075834 45 H 2.155879 3.408818 3.935495 5.018440 4.417261 46 H 3.358327 3.831887 3.414800 4.316603 5.191598 47 H 4.743462 3.929975 2.560067 2.325765 4.961782 48 H 7.056534 6.676813 5.447932 5.469652 7.885890 41 42 43 44 45 41 C 0.000000 42 O 1.433250 0.000000 43 H 1.093818 2.071199 0.000000 44 H 1.099359 2.076016 1.806417 0.000000 45 H 4.138844 2.808551 4.821437 4.636770 0.000000 46 H 5.574334 4.610164 6.366238 6.111392 2.497522 47 H 6.145280 6.028553 6.866138 6.679481 5.541018 48 H 8.844014 8.415374 9.724306 9.199824 6.973513 46 47 48 46 H 0.000000 47 H 3.767028 0.000000 48 H 4.589558 3.406398 0.000000 Stoichiometry C22H19N3O4 Framework group C1[X(C22H19N3O4)] Deg. of freedom 138 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 1.245041 2.070743 -0.107477 2 7 0 -0.011892 1.465729 -0.619196 3 6 0 -0.914603 2.267794 -1.260576 4 6 0 -0.795598 3.768443 -1.023068 5 7 0 -0.052053 4.148255 0.164382 6 6 0 0.993663 3.403589 0.622093 7 8 0 1.728075 3.757462 1.537471 8 6 0 -0.301923 5.470937 0.720112 9 1 0 -0.071972 6.254555 -0.014223 10 1 0 -1.354056 5.564240 1.013468 11 1 0 0.338591 5.597195 1.592294 12 1 0 -1.819844 4.143440 -0.939399 13 1 0 -0.367531 4.224952 -1.931255 14 8 0 -1.791565 1.848983 -2.008561 15 6 0 -0.124659 0.012533 -0.958459 16 6 0 1.174512 -0.669270 -0.670787 17 6 0 2.164872 -0.208155 0.150834 18 6 0 2.037884 1.126986 0.810691 19 1 0 1.540715 1.064658 1.787781 20 1 0 3.008226 1.593279 0.998821 21 6 0 3.194116 -1.214141 0.180470 22 6 0 2.747422 -2.277291 -0.656199 23 7 0 1.517452 -1.910666 -1.174284 24 1 0 0.909866 -2.505314 -1.717114 25 6 0 3.504932 -3.433974 -0.858476 26 6 0 4.731793 -3.521211 -0.208595 27 6 0 5.195407 -2.479759 0.620138 28 6 0 4.440219 -1.330351 0.818963 29 1 0 4.806235 -0.534283 1.462347 30 1 0 6.159332 -2.580785 1.111276 31 1 0 5.343641 -4.408831 -0.343676 32 1 0 3.149864 -4.236920 -1.499347 33 6 0 -1.297900 -0.656552 -0.228719 34 6 0 -1.199491 -0.986871 1.126936 35 6 0 -2.251641 -1.611694 1.816663 36 6 0 -3.392378 -1.895042 1.090608 37 6 0 -3.495950 -1.575061 -0.259949 38 6 0 -2.473430 -0.955370 -0.948814 39 1 0 -2.579489 -0.675539 -1.990122 40 8 0 -4.717790 -1.990338 -0.740185 41 6 0 -5.453170 -2.425244 0.407414 42 8 0 -4.542134 -2.520786 1.509726 43 1 0 -5.888161 -3.409291 0.210251 44 1 0 -6.236095 -1.690395 0.643243 45 1 0 -2.171417 -1.868992 2.867232 46 1 0 -0.281669 -0.766200 1.662939 47 1 0 -0.343398 -0.037347 -2.032391 48 1 0 1.895217 2.299547 -0.968867 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1775399 0.1406507 0.0893759 Standard basis: 6-31G(d) (6D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 888 primitive gaussians, 473 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2717.0658118512 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 473 RedAO= T EigKep= 3.44D-04 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-13362/179473/Gau-10091.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999886 -0.000864 0.001338 -0.015045 Ang= -1.73 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1314.94021493 A.U. after 12 cycles NFock= 12 Conv=0.71D-08 -V/T= 2.0093 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 0.000048861 0.000171176 0.000057451 2 7 -0.000035129 -0.000074630 -0.000071586 3 6 -0.000013957 0.000011796 0.000097508 4 6 -0.000041569 -0.000134195 0.000002580 5 7 -0.000109222 0.000113874 0.000010026 6 6 -0.000084874 -0.000008751 0.000089667 7 8 0.000013269 -0.000093309 -0.000058007 8 6 -0.000025995 -0.000044591 0.000060166 9 1 0.000020733 -0.000017516 -0.000038082 10 1 -0.000039552 0.000011660 -0.000000762 11 1 0.000053021 0.000026627 -0.000031784 12 1 0.000006691 0.000050189 -0.000006428 13 1 0.000013516 0.000058131 0.000019490 14 8 0.000114443 -0.000037115 -0.000142739 15 6 0.000037866 -0.000056209 -0.000028544 16 6 -0.000134496 0.000017419 -0.000024434 17 6 0.000157157 0.000217376 -0.000082011 18 6 -0.000061371 -0.000137114 0.000058722 19 1 0.000002553 -0.000014651 -0.000010464 20 1 0.000014859 0.000023327 -0.000013192 21 6 -0.000081610 -0.000118176 0.000014492 22 6 0.000173046 0.000190432 0.000022000 23 7 0.000014269 -0.000136537 0.000151342 24 1 -0.000033426 0.000046872 -0.000099965 25 6 -0.000044148 -0.000023534 0.000027866 26 6 0.000043472 0.000000691 -0.000022219 27 6 -0.000047108 -0.000016751 0.000000830 28 6 0.000061833 0.000026613 -0.000001357 29 1 0.000001748 0.000001441 -0.000014164 30 1 0.000000703 -0.000000412 -0.000003518 31 1 -0.000018305 0.000003640 0.000010979 32 1 -0.000022749 -0.000011434 -0.000012272 33 6 -0.000006707 0.000057523 0.000076758 34 6 0.000025817 0.000002205 -0.000024153 35 6 0.000007151 -0.000005503 0.000059456 36 6 0.000027548 -0.000073629 -0.000032418 37 6 -0.000016959 0.000049686 -0.000044842 38 6 -0.000004214 -0.000014521 0.000096227 39 1 -0.000006581 -0.000001576 -0.000001430 40 8 -0.000012299 -0.000021724 -0.000020792 41 6 0.000028402 -0.000044181 0.000018172 42 8 -0.000023065 0.000042737 -0.000004502 43 1 -0.000002485 0.000003606 0.000011148 44 1 0.000015580 0.000007178 0.000001492 45 1 0.000010643 -0.000007503 0.000001954 46 1 -0.000020464 -0.000028610 -0.000006441 47 1 -0.000022729 -0.000000596 -0.000032602 48 1 0.000015832 -0.000011427 -0.000059617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000217376 RMS 0.000060201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000163538 RMS 0.000032353 Search for a local minimum. Step number 35 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 29 30 31 32 33 34 35 DE= 2.36D-06 DEPred=-1.48D-05 R=-1.59D-01 Trust test=-1.59D-01 RLast= 1.34D-01 DXMaxT set to 6.77D-01 ITU= -1 -1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 0 -1 ITU= 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00021 0.00104 0.00144 0.00288 0.00405 Eigenvalues --- 0.00699 0.00761 0.01029 0.01349 0.01519 Eigenvalues --- 0.01582 0.01759 0.01978 0.02236 0.02551 Eigenvalues --- 0.02655 0.02723 0.02767 0.02810 0.02815 Eigenvalues --- 0.02817 0.02820 0.02824 0.02841 0.02856 Eigenvalues --- 0.02861 0.02865 0.02869 0.02880 0.02885 Eigenvalues --- 0.03040 0.03131 0.03561 0.03814 0.04064 Eigenvalues --- 0.04743 0.05435 0.05864 0.06163 0.06290 Eigenvalues --- 0.06629 0.06709 0.07274 0.07506 0.07544 Eigenvalues --- 0.07792 0.08775 0.09779 0.09969 0.10703 Eigenvalues --- 0.11777 0.11897 0.12034 0.15709 0.15882 Eigenvalues --- 0.15921 0.15992 0.15999 0.16001 0.16010 Eigenvalues --- 0.16016 0.16140 0.16385 0.17473 0.18352 Eigenvalues --- 0.19225 0.19965 0.20417 0.21638 0.21711 Eigenvalues --- 0.22034 0.22414 0.22571 0.23282 0.23552 Eigenvalues --- 0.23620 0.23850 0.24361 0.24633 0.24893 Eigenvalues --- 0.24953 0.25170 0.26169 0.27028 0.27809 Eigenvalues --- 0.28427 0.28898 0.30309 0.30940 0.31330 Eigenvalues --- 0.31653 0.31767 0.31846 0.32065 0.32100 Eigenvalues --- 0.32191 0.32211 0.32243 0.32425 0.32666 Eigenvalues --- 0.32970 0.33253 0.33308 0.33329 0.33364 Eigenvalues --- 0.33389 0.33441 0.33749 0.34305 0.34736 Eigenvalues --- 0.36318 0.37234 0.37756 0.38419 0.39729 Eigenvalues --- 0.41374 0.43775 0.45882 0.48455 0.49050 Eigenvalues --- 0.49721 0.50483 0.50956 0.51489 0.52218 Eigenvalues --- 0.53089 0.53193 0.55314 0.55848 0.56197 Eigenvalues --- 0.56788 0.56806 0.56994 0.57661 0.61055 Eigenvalues --- 0.73747 1.00362 1.01200 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-7.76867768D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.55075 -0.77477 0.67005 -1.63303 1.18700 Iteration 1 RMS(Cart)= 0.01517513 RMS(Int)= 0.00006123 Iteration 2 RMS(Cart)= 0.00009298 RMS(Int)= 0.00002130 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80787 -0.00005 -0.00009 0.00014 0.00000 2.80787 R2 2.91039 -0.00011 -0.00011 -0.00023 -0.00034 2.91005 R3 2.90447 -0.00001 -0.00010 -0.00014 -0.00022 2.90425 R4 2.08476 0.00003 0.00005 0.00007 0.00013 2.08489 R5 2.58386 0.00001 -0.00016 -0.00011 -0.00027 2.58359 R6 2.82803 0.00003 0.00032 -0.00021 0.00008 2.82810 R7 2.87991 -0.00008 0.00023 0.00003 0.00027 2.88017 R8 2.31748 -0.00016 0.00008 -0.00005 0.00003 2.31751 R9 2.74313 -0.00008 0.00023 0.00018 0.00042 2.74355 R10 2.06725 0.00003 -0.00008 -0.00008 -0.00016 2.06709 R11 2.08423 0.00002 0.00003 0.00002 0.00005 2.08428 R12 2.57554 0.00001 0.00000 -0.00007 -0.00006 2.57548 R13 2.75197 0.00001 -0.00004 0.00001 -0.00003 2.75195 R14 2.31636 0.00010 -0.00003 0.00005 0.00002 2.31638 R15 2.07542 0.00001 0.00000 0.00000 0.00000 2.07542 R16 2.07160 -0.00002 -0.00001 -0.00003 -0.00004 2.07156 R17 2.05876 0.00001 0.00002 0.00003 0.00004 2.05880 R18 2.82541 -0.00004 -0.00009 -0.00007 -0.00016 2.82525 R19 2.90102 0.00013 0.00020 0.00031 0.00052 2.90153 R20 2.07325 0.00001 -0.00012 -0.00002 -0.00013 2.07311 R21 2.58313 0.00002 0.00012 0.00012 0.00025 2.58338 R22 2.61314 -0.00003 -0.00014 -0.00018 -0.00032 2.61283 R23 2.82458 -0.00012 0.00016 -0.00009 0.00010 2.82468 R24 2.72031 0.00001 -0.00003 -0.00012 -0.00017 2.72014 R25 2.07506 0.00000 -0.00002 -0.00012 -0.00014 2.07492 R26 2.06524 0.00001 -0.00004 0.00002 -0.00003 2.06521 R27 2.69234 -0.00002 0.00006 0.00003 0.00010 2.69244 R28 2.65502 0.00000 0.00002 0.00007 0.00008 2.65510 R29 2.61551 -0.00009 -0.00006 -0.00010 -0.00015 2.61537 R30 2.64065 0.00007 0.00009 0.00005 0.00014 2.64079 R31 1.90613 -0.00003 -0.00001 -0.00012 -0.00014 1.90599 R32 2.62879 0.00001 -0.00004 0.00002 -0.00002 2.62877 R33 2.05408 0.00001 0.00000 0.00001 0.00001 2.05409 R34 2.66335 -0.00001 0.00003 0.00000 0.00003 2.66338 R35 2.05318 0.00001 0.00000 0.00001 0.00001 2.05319 R36 2.62596 0.00003 0.00000 0.00002 0.00002 2.62597 R37 2.05327 0.00000 -0.00001 0.00000 -0.00001 2.05326 R38 2.05419 0.00001 0.00000 0.00001 0.00001 2.05420 R39 2.64332 0.00005 0.00005 0.00019 0.00024 2.64356 R40 2.66559 0.00003 0.00022 -0.00002 0.00020 2.66578 R41 2.65447 0.00003 0.00007 -0.00005 0.00003 2.65450 R42 2.05137 0.00002 -0.00002 0.00001 -0.00001 2.05136 R43 2.61078 -0.00004 -0.00007 0.00004 -0.00003 2.61075 R44 2.04958 0.00001 0.00000 0.00001 0.00001 2.04959 R45 2.63013 0.00004 0.00006 -0.00006 0.00000 2.63012 R46 2.59736 0.00000 -0.00003 0.00003 0.00000 2.59736 R47 2.60762 -0.00003 -0.00002 0.00003 0.00001 2.60763 R48 2.60205 -0.00001 0.00000 -0.00001 -0.00001 2.60204 R49 2.04744 0.00000 -0.00008 -0.00002 -0.00011 2.04733 R50 2.70364 0.00002 -0.00004 0.00004 0.00000 2.70364 R51 2.70845 -0.00003 -0.00002 -0.00001 -0.00003 2.70843 R52 2.06702 0.00001 0.00000 0.00001 0.00001 2.06703 R53 2.07749 0.00002 0.00000 0.00000 0.00001 2.07749 A1 1.95784 0.00004 -0.00063 -0.00055 -0.00119 1.95665 A2 1.97369 -0.00001 0.00004 0.00038 0.00036 1.97405 A3 1.89030 0.00003 -0.00001 0.00020 0.00020 1.89050 A4 1.90986 -0.00006 0.00089 -0.00006 0.00089 1.91075 A5 1.86146 -0.00001 -0.00018 -0.00001 -0.00020 1.86126 A6 1.86479 0.00000 -0.00011 0.00005 -0.00005 1.86474 A7 2.07280 -0.00006 -0.00011 -0.00018 -0.00033 2.07247 A8 2.13792 0.00003 0.00083 0.00072 0.00141 2.13933 A9 1.99712 0.00004 0.00106 0.00033 0.00149 1.99861 A10 2.04088 0.00003 -0.00063 -0.00034 -0.00104 2.03983 A11 2.16263 0.00009 0.00024 0.00002 0.00029 2.16292 A12 2.07965 -0.00012 0.00039 0.00032 0.00075 2.08040 A13 2.00990 -0.00001 -0.00058 -0.00050 -0.00114 2.00876 A14 1.85079 0.00000 0.00003 0.00009 0.00013 1.85093 A15 1.88551 0.00001 0.00037 0.00031 0.00069 1.88621 A16 1.90427 0.00001 -0.00003 -0.00007 -0.00008 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Maximum Force 0.000164 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.071873 0.001800 NO RMS Displacement 0.015197 0.001200 NO Predicted change in Energy=-3.640259D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.393218 -0.544517 0.145848 2 7 0 -0.028508 0.160594 1.383890 3 6 0 0.442349 1.423301 1.614202 4 6 0 1.683434 1.848003 0.838132 5 7 0 2.478183 0.757233 0.302978 6 6 0 1.905038 -0.407245 -0.112904 7 8 0 2.519864 -1.298033 -0.688239 8 6 0 3.878517 1.026031 0.007132 9 1 0 3.975197 1.826908 -0.738141 10 1 0 4.404761 1.331304 0.919040 11 1 0 4.321688 0.112673 -0.388248 12 1 0 2.294180 2.426388 1.537406 13 1 0 1.368421 2.546129 0.044474 14 8 0 -0.078418 2.216974 2.390650 15 6 0 -1.294991 -0.171615 2.108718 16 6 0 -1.998951 -1.282650 1.397910 17 6 0 -1.433863 -2.165211 0.520054 18 6 0 0.004646 -2.031418 0.136533 19 1 0 0.670147 -2.587201 0.810190 20 1 0 0.206604 -2.415645 -0.866430 21 6 0 -2.460988 -3.097623 0.135872 22 6 0 -3.640368 -2.714817 0.837661 23 7 0 -3.331950 -1.595239 1.590562 24 1 0 -3.940571 -1.156337 2.264530 25 6 0 -4.844994 -3.410399 0.703880 26 6 0 -4.862365 -4.508304 -0.150181 27 6 0 -3.708691 -4.902378 -0.857393 28 6 0 -2.512318 -4.208379 -0.722997 29 1 0 -1.627840 -4.522459 -1.271360 30 1 0 -3.758488 -5.764271 -1.517109 31 1 0 -5.783247 -5.071404 -0.274190 32 1 0 -5.736298 -3.106349 1.246701 33 6 0 -1.038978 -0.503131 3.585905 34 6 0 -0.521291 -1.748080 3.958800 35 6 0 -0.287286 -2.081992 5.303020 36 6 0 -0.600471 -1.123730 6.247647 37 6 0 -1.121622 0.114937 5.885408 38 6 0 -1.350756 0.459348 4.568975 39 1 0 -1.720278 1.440410 4.295610 40 8 0 -1.367224 0.860828 7.016464 41 6 0 -0.811317 0.109387 8.099614 42 8 0 -0.497820 -1.202860 7.615988 43 1 0 -1.546931 0.032668 8.905494 44 1 0 0.108062 0.597788 8.452889 45 1 0 0.111667 -3.049096 5.589187 46 1 0 -0.303238 -2.485070 3.192196 47 1 0 -1.910078 0.736462 2.084836 48 1 0 -0.118037 -0.075146 -0.711782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.485861 0.000000 3 C 2.455765 1.367179 0.000000 4 C 2.805006 2.464943 1.524122 0.000000 5 N 2.462989 2.794252 2.511489 1.451825 0.000000 6 C 1.539933 2.510266 2.910885 2.457584 1.362887 7 O 2.405433 3.593816 4.125889 3.595409 2.282184 8 C 3.825332 4.231937 3.814151 2.486883 1.456267 9 H 4.385848 4.827967 4.263500 2.781593 2.114045 10 H 4.495443 4.608745 4.023982 2.771127 2.102569 11 H 4.018710 4.697550 4.558160 3.387589 2.071657 12 H 3.791617 3.248425 2.107453 1.093858 2.084167 13 H 3.242436 3.071843 2.140654 1.102954 2.120978 14 O 3.589903 2.290142 1.226371 2.377093 3.609075 15 C 2.615714 1.496568 2.409699 3.816314 4.284891 16 C 2.799102 2.442498 3.650876 4.865624 5.040310 17 C 2.470811 2.851421 4.194609 5.091620 4.887934 18 C 1.536864 2.522284 3.782879 4.284912 3.731308 19 H 2.165779 2.892685 4.096639 4.549567 3.835556 20 H 2.135569 3.428736 4.576747 4.823407 4.073664 21 C 3.829483 4.253291 5.572573 6.490655 6.267634 22 C 4.632346 4.648859 5.864777 7.011575 7.055330 23 N 4.131355 3.746785 4.832957 6.129938 6.399191 24 H 4.862599 4.220672 5.127128 6.533766 6.979243 25 C 5.996962 6.034314 7.221450 8.383865 8.435568 26 C 6.589416 6.893342 8.150888 9.177520 9.045157 27 C 6.068205 6.648367 7.959530 8.804400 8.464931 28 C 4.756146 5.449424 6.775572 7.531349 7.114424 29 H 4.681579 5.615977 6.925619 7.483132 6.871179 30 H 6.873713 7.578428 8.894567 9.649269 9.205367 31 H 7.669281 7.952362 9.192674 10.240448 10.127060 32 H 6.733932 6.578040 7.669971 8.931123 9.126641 33 C 3.726512 2.512061 3.129390 4.526545 4.973585 34 C 4.101646 3.242844 4.059975 5.247017 5.351492 35 C 5.424328 4.522802 5.140703 6.266085 6.380395 36 C 6.209256 5.062881 5.389217 6.581054 6.953792 37 C 5.972618 4.632563 4.732971 6.028834 6.673429 38 C 4.859346 3.461554 3.588191 5.005383 5.740056 39 H 5.062344 3.602517 3.444880 4.868833 5.833945 40 O 7.230458 5.831670 5.724978 6.960805 7.737492 41 C 8.070991 6.761388 6.734881 7.872464 8.486934 42 O 7.551845 6.396742 6.618314 7.746287 8.135028 43 H 8.990479 7.674406 7.684663 8.877670 9.525220 44 H 8.390060 7.083822 6.896438 7.875871 8.489049 45 H 5.998511 5.292097 5.992678 7.001753 6.930551 46 H 3.678455 3.216363 4.280342 5.316390 5.157171 47 H 3.271965 2.088841 2.495427 3.962716 4.736273 48 H 1.103277 2.110789 2.823044 3.057128 2.909114 6 7 8 9 10 6 C 0.000000 7 O 1.225775 0.000000 8 C 2.441988 2.780423 0.000000 9 H 3.109327 3.447570 1.098264 0.000000 10 H 3.214977 3.612423 1.096221 1.782245 0.000000 11 H 2.487233 2.307955 1.089472 1.783559 1.789124 12 H 3.302186 4.344622 2.610146 2.891938 2.456856 13 H 3.005851 4.079249 2.934736 2.815146 3.385267 14 O 4.133812 5.346578 4.770412 5.135491 4.800931 15 C 3.902731 4.862602 5.711059 6.314553 6.013424 16 C 4.276683 4.977142 6.465980 7.065586 6.933225 17 C 3.826139 4.224207 6.218399 6.839444 6.817209 18 C 2.512299 2.746712 4.936762 5.605088 5.592963 19 H 2.670069 2.707156 4.898365 5.727568 5.414229 20 H 2.736083 2.575263 5.107954 5.676091 5.903563 21 C 5.134414 5.359717 7.563756 8.151035 8.207756 22 C 6.081117 6.502623 8.439037 9.005956 9.005655 23 N 5.633753 6.286891 7.833846 8.398116 8.298934 24 H 6.354878 7.104657 8.425955 8.976367 8.811542 25 C 7.432968 7.787248 9.811576 10.358793 10.396539 26 C 7.913142 8.068002 10.346817 10.889587 11.005630 27 C 7.230107 7.198251 9.667428 10.214678 10.384730 28 C 5.859512 5.813276 8.293064 8.860744 9.012790 29 H 5.546011 5.285868 7.920874 8.484857 8.686580 30 H 7.921177 7.749323 10.332249 10.864745 11.086959 31 H 8.993894 9.129700 11.428366 11.959481 12.091898 32 H 8.217281 8.670537 10.538395 11.072026 11.074350 33 C 4.728384 5.618322 6.271181 7.019146 6.333374 34 C 4.925819 5.571906 6.532203 7.420256 6.556580 35 C 6.078100 6.662572 7.420252 8.363246 7.272220 36 C 6.873685 7.607456 7.976643 8.856875 7.711913 37 C 6.738923 7.646551 7.770817 8.531108 7.528962 38 C 5.768117 6.760798 6.962530 7.642085 6.870830 39 H 5.999312 7.093421 7.064648 7.610943 6.994943 40 O 7.946295 8.895650 8.756473 9.466185 8.409265 41 C 8.665504 9.502840 9.398034 10.196397 8.958861 42 O 8.132804 8.836043 9.056211 9.948811 8.677926 43 H 9.666495 10.504728 10.469150 11.256682 10.044528 44 H 8.809769 9.642155 9.259078 10.046915 8.703939 45 H 6.535243 6.947785 7.871160 8.873407 7.709010 46 H 4.485257 4.943353 6.321356 7.235033 6.472805 47 H 4.548982 5.608342 6.156991 6.617759 6.449040 48 H 2.135831 2.907667 4.207359 4.513653 5.009330 11 12 13 14 15 11 H 0.000000 12 H 3.629354 0.000000 13 H 3.851070 1.760743 0.000000 14 O 5.613491 2.530039 2.776009 0.000000 15 C 6.153270 4.467456 4.329088 2.695347 0.000000 16 C 6.714742 5.675156 5.275465 4.113556 1.495060 17 C 6.256208 6.001340 5.502335 4.953776 2.552951 18 C 4.848647 5.203503 4.777269 4.810070 3.006232 19 H 4.696735 5.320000 5.236887 5.112562 3.373869 20 H 4.853346 5.794971 5.176753 5.670182 4.017706 21 C 7.522326 7.422305 6.820899 6.245446 3.716610 22 C 8.537674 7.882924 7.307165 6.278680 3.685682 23 N 8.087696 6.915898 6.452504 5.075291 2.538581 24 H 8.769980 7.227499 6.842682 5.129460 2.827198 25 C 9.880934 9.259085 8.632588 7.565235 5.006577 26 C 10.283819 10.107128 9.414118 8.635470 6.052739 27 C 9.479337 9.771404 9.059287 8.626345 6.083081 28 C 8.092416 8.498940 7.827677 7.543463 5.078972 29 H 7.593498 8.459189 7.789347 7.825022 5.519561 30 H 10.054951 10.632579 9.888705 9.618408 7.105859 31 H 11.357701 11.168867 10.453455 9.631558 7.059081 32 H 10.686358 9.756242 9.158214 7.852261 5.392675 33 C 6.701481 4.887573 5.256928 3.122544 1.535424 34 C 6.768580 5.587146 6.110089 4.286826 2.550815 35 C 7.645242 6.416331 7.198137 5.196790 3.855979 36 C 8.354128 6.570290 7.471530 5.129256 4.303443 37 C 8.305924 5.992964 6.799082 4.209532 3.791511 38 C 7.541277 5.132759 5.676239 3.074604 2.540490 39 H 7.759302 4.969478 5.369808 2.632039 2.749908 40 O 9.367669 6.773251 7.676760 4.989820 5.015689 41 C 9.919252 7.620707 8.693345 6.129546 6.016955 42 O 9.435363 7.610247 8.652491 6.259019 5.659415 43 H 10.991848 8.647124 9.660976 7.026444 6.804512 44 H 9.805900 7.479759 8.722728 6.277522 6.542862 45 H 7.965600 7.152707 7.976830 6.164273 4.729931 46 H 6.399827 5.797183 6.165676 4.775169 2.740360 47 H 6.733511 4.564133 4.264567 2.374956 1.097045 48 H 4.455458 4.139482 3.106857 3.857521 3.057735 16 17 18 19 20 16 C 0.000000 17 C 1.367065 0.000000 18 C 2.483168 1.494756 0.000000 19 H 3.028424 2.165436 1.097999 0.000000 20 H 3.357884 2.162450 1.092865 1.747959 0.000000 21 C 2.258394 1.439435 2.686288 3.243338 2.930145 22 C 2.249273 2.295998 3.774220 4.312491 4.218130 23 N 1.382648 2.252463 3.665696 4.196398 4.385344 24 H 2.129994 3.216303 4.567152 5.041944 5.346759 25 C 3.620630 3.635946 5.073705 5.577253 5.382755 26 C 4.582638 4.206415 5.468543 5.934783 5.530523 27 C 4.594783 3.816319 4.797830 5.226386 4.638260 28 C 3.649888 2.623506 3.437014 3.886769 3.259909 29 H 4.214153 2.967054 3.294307 3.654972 2.822732 30 H 5.628342 4.744170 5.552468 5.926458 5.230548 31 H 5.609944 5.290929 6.550566 6.999532 6.578915 32 H 4.161311 4.463710 5.945283 6.442251 6.345115 33 C 2.513269 3.509684 3.914458 3.868986 5.003247 34 C 2.993036 3.582145 3.868671 3.469495 4.925274 35 C 4.338045 4.919179 5.174976 4.621411 6.198175 36 C 5.049847 5.880862 6.207720 5.772535 7.275336 37 C 4.781275 5.838115 6.238981 6.022443 7.331804 38 C 3.675645 4.825865 5.261898 5.243469 6.343074 39 H 3.986149 5.228514 5.685673 5.838145 6.725228 40 O 6.046630 7.166916 7.588186 7.386313 8.680567 41 C 6.947020 7.937952 8.286103 7.912144 9.370267 42 O 6.397207 7.221812 7.541965 7.042686 8.597586 43 H 7.635326 8.669432 9.141254 8.792787 10.225440 44 H 7.599229 8.540583 8.722683 8.298852 9.794907 45 H 5.014165 5.372711 5.547843 4.833639 6.487316 46 H 2.746037 2.919069 3.104460 2.575240 4.091113 47 H 2.134615 3.330920 3.888858 4.396478 4.808960 48 H 3.073549 2.759926 2.135811 3.041061 2.367962 21 22 23 24 25 21 C 0.000000 22 C 1.424775 0.000000 23 N 2.265359 1.383992 0.000000 24 H 3.238664 2.134230 1.008607 0.000000 25 C 2.470617 1.397447 2.523948 2.886937 0.000000 26 C 2.799725 2.384472 3.722674 4.232756 1.391085 27 C 2.408419 2.768266 4.131777 4.881904 2.440237 28 C 1.405017 2.436982 3.585088 4.503353 2.848531 29 H 2.169008 3.430132 4.434321 5.402038 3.935522 30 H 3.395124 3.854616 5.217315 5.963808 3.413795 31 H 3.886049 3.373670 4.644338 5.016803 2.143800 32 H 3.458565 2.171068 2.860521 2.839570 1.086979 33 C 4.544912 4.383107 3.229832 3.254528 5.589637 34 C 4.494271 4.517160 3.678549 3.861631 5.661469 35 C 5.697008 5.619880 4.825895 4.841049 6.609801 36 C 6.686671 6.406284 5.419571 5.198322 7.346985 37 C 6.720982 6.311207 5.124057 4.761656 7.289700 38 C 5.791118 5.407434 4.125216 3.824663 6.490270 39 H 6.200469 5.736730 4.373779 3.974680 6.796671 40 O 8.013002 7.491997 6.271589 5.768184 8.377768 41 C 8.742283 8.289488 7.185200 6.741105 9.129969 42 O 7.962179 7.622817 6.670234 6.363396 8.458629 43 H 9.356307 8.776165 7.703546 7.158607 9.486749 44 H 9.456683 9.111299 7.983395 7.600275 10.032222 45 H 6.029889 6.063539 5.473683 5.572838 6.968878 46 H 3.791071 4.090605 3.539793 3.981996 5.260751 47 H 4.336147 4.057176 2.775403 2.781704 5.264716 48 H 3.917053 4.666418 4.235648 4.963787 5.955849 26 27 28 29 30 26 C 0.000000 27 C 1.409399 0.000000 28 C 2.437374 1.389606 0.000000 29 H 3.423360 2.155377 1.087037 0.000000 30 H 2.159743 1.086538 2.145775 2.478336 0.000000 31 H 1.086501 2.161591 3.412509 4.308491 2.474785 32 H 2.163450 3.429886 3.935509 5.022492 4.314502 33 C 6.679674 6.798797 5.870795 6.332044 7.817677 34 C 6.583882 6.580641 5.651238 6.022973 7.522953 35 C 7.520356 7.590209 6.766475 7.139709 8.492502 36 C 8.399482 8.626749 7.858760 8.315186 9.581186 37 C 8.473243 8.793846 8.018486 8.542893 9.814041 38 C 7.699311 7.984574 7.151355 7.681451 9.031667 39 H 8.063806 8.410599 7.597537 8.158156 9.478894 40 O 9.612721 10.034671 9.322412 9.886138 11.064897 41 C 10.285581 10.664921 9.968700 10.485030 11.647619 42 O 9.502032 9.787457 9.090106 9.554143 10.716897 43 H 10.659165 11.150867 10.565335 11.150071 12.129556 44 H 11.170951 11.467379 10.684687 11.126154 12.442944 45 H 7.733734 7.719339 6.933464 7.229371 8.535205 46 H 6.004215 5.817186 4.814413 5.082210 6.698467 47 H 6.420193 6.609708 5.718224 6.244995 7.658339 48 H 6.517433 6.017987 4.776644 4.729823 6.802028 31 32 33 34 35 31 H 0.000000 32 H 2.485308 0.000000 33 C 7.633973 5.857767 0.000000 34 C 7.526678 6.032966 1.398910 0.000000 35 C 8.381376 6.869845 2.450781 1.404700 0.000000 36 C 9.218442 7.437537 2.768086 2.373795 1.381547 37 C 9.304275 7.293115 2.382551 2.746461 2.421114 38 C 8.584430 6.556270 1.410672 2.435788 2.851000 39 H 8.932778 6.789498 2.178348 3.423080 3.933911 40 O 10.384907 8.253331 3.706328 4.107470 3.572443 41 C 11.030924 9.030992 4.560765 4.547597 3.591335 42 O 10.254574 8.463613 4.126020 3.697680 2.483348 43 H 11.325393 9.276925 5.370579 5.356564 4.363062 44 H 11.958645 9.990312 5.120083 5.108426 4.154419 45 H 8.556807 7.284172 3.437886 2.179780 1.084594 46 H 6.981079 5.804230 2.150443 1.085534 2.149024 47 H 7.368701 5.487224 2.132748 3.407847 4.575352 48 H 7.566287 6.677478 4.416041 4.977516 6.343021 36 37 38 39 40 36 C 0.000000 37 C 1.391802 0.000000 38 C 2.426315 1.379897 0.000000 39 H 3.411631 2.154697 1.083400 0.000000 40 O 2.262181 1.376940 2.480254 2.804212 0.000000 41 C 2.234908 2.235851 3.588716 4.131377 1.430703 42 O 1.374466 2.262881 3.574175 4.416581 2.318211 43 H 3.049130 3.050996 4.361874 4.823154 2.070406 44 H 2.885955 2.887426 4.151157 4.619069 2.075807 45 H 2.155862 3.408790 3.935567 5.018468 4.417210 46 H 3.358181 3.831864 3.415027 4.316818 5.191544 47 H 4.743878 3.930941 2.561362 2.327894 4.962974 48 H 7.054497 6.675794 5.449006 5.471569 7.884308 41 42 43 44 45 41 C 0.000000 42 O 1.433237 0.000000 43 H 1.093826 2.071229 0.000000 44 H 1.099362 2.076013 1.806437 0.000000 45 H 4.138859 2.808555 4.821421 4.636870 0.000000 46 H 5.574236 4.609974 6.366125 6.111307 2.497166 47 H 6.146385 6.029020 6.866482 6.681632 5.540612 48 H 8.840554 8.412356 9.723444 9.192125 6.971324 46 47 48 46 H 0.000000 47 H 3.766491 0.000000 48 H 4.591631 3.419239 0.000000 Stoichiometry C22H19N3O4 Framework group C1[X(C22H19N3O4)] Deg. of freedom 138 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 1.213843 2.082584 -0.098839 2 7 0 -0.028383 1.460594 -0.625892 3 6 0 -0.935383 2.251362 -1.274902 4 6 0 -0.834813 3.753384 -1.036652 5 7 0 -0.115142 4.139575 0.163650 6 6 0 0.932557 3.406635 0.635438 7 8 0 1.646493 3.764753 1.565262 8 6 0 -0.393204 5.455588 0.721777 9 1 0 -0.160379 6.246493 -0.003789 10 1 0 -1.451746 5.532937 0.996015 11 1 0 0.229196 5.585805 1.606430 12 1 0 -1.863751 4.118624 -0.970227 13 1 0 -0.395521 4.214027 -1.937395 14 8 0 -1.801228 1.822027 -2.029864 15 6 0 -0.120813 0.005199 -0.962046 16 6 0 1.188289 -0.656772 -0.673512 17 6 0 2.167300 -0.182724 0.154549 18 6 0 2.013715 1.146465 0.820855 19 1 0 1.509158 1.070700 1.793112 20 1 0 2.974861 1.626963 1.020035 21 6 0 3.213195 -1.171262 0.184042 22 6 0 2.788054 -2.237843 -0.659549 23 7 0 1.553757 -1.890219 -1.180223 24 1 0 0.961695 -2.489642 -1.734699 25 6 0 3.566222 -3.380366 -0.864376 26 6 0 4.791736 -3.449754 -0.209841 27 6 0 5.234007 -2.404724 0.626050 28 6 0 4.458429 -1.269398 0.827341 29 1 0 4.808160 -0.470375 1.476109 30 1 0 6.197467 -2.491690 1.120770 31 1 0 5.419237 -4.326084 -0.346853 32 1 0 3.227708 -4.186151 -1.510629 33 6 0 -1.285726 -0.678109 -0.231570 34 6 0 -1.179489 -1.016784 1.121560 35 6 0 -2.225101 -1.651870 1.811881 36 6 0 -3.367576 -1.936636 1.089155 37 6 0 -3.478906 -1.608577 -0.258842 38 6 0 -2.462874 -0.979002 -0.948357 39 1 0 -2.574918 -0.693372 -1.987404 40 8 0 -4.700596 -2.027474 -0.736295 41 6 0 -5.428537 -2.473619 0.411732 42 8 0 -4.512088 -2.571210 1.509350 43 1 0 -5.859145 -3.458720 0.210214 44 1 0 -6.214310 -1.744472 0.655666 45 1 0 -2.138701 -1.915629 2.860361 46 1 0 -0.260506 -0.795074 1.655132 47 1 0 -0.338504 -0.049021 -2.035907 48 1 0 1.868174 2.327609 -0.952674 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1780127 0.1402980 0.0894987 Standard basis: 6-31G(d) (6D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 888 primitive gaussians, 473 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2717.2611151258 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 473 RedAO= T EigKep= 3.45D-04 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-13362/179473/Gau-10091.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.000358 0.000701 -0.006738 Ang= -0.78 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1314.94021959 A.U. after 11 cycles NFock= 11 Conv=0.96D-08 -V/T= 2.0093 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 -0.000019643 0.000150296 0.000056656 2 7 0.000021563 -0.000062934 -0.000061672 3 6 -0.000039910 -0.000086552 0.000048819 4 6 -0.000012345 -0.000151654 -0.000030766 5 7 -0.000076473 0.000123841 0.000036700 6 6 -0.000022218 -0.000028366 0.000056697 7 8 0.000038608 -0.000024434 -0.000036502 8 6 -0.000027121 -0.000025318 0.000050134 9 1 0.000014036 -0.000007906 -0.000026314 10 1 -0.000019700 0.000006735 -0.000000111 11 1 0.000024061 0.000015175 -0.000023317 12 1 0.000003514 0.000040162 -0.000012561 13 1 0.000005919 0.000058680 0.000014811 14 8 0.000095232 0.000037311 -0.000083422 15 6 -0.000009657 -0.000032657 0.000015649 16 6 -0.000029063 0.000006342 -0.000018365 17 6 0.000082538 0.000185808 -0.000040702 18 6 -0.000054843 -0.000108530 0.000074564 19 1 0.000009088 -0.000026727 0.000025321 20 1 0.000011771 0.000015537 -0.000021464 21 6 -0.000074746 -0.000106577 -0.000009883 22 6 0.000085742 0.000122611 0.000017712 23 7 0.000035339 -0.000138200 0.000067657 24 1 -0.000039161 0.000037622 -0.000052856 25 6 -0.000030005 -0.000036716 0.000002844 26 6 0.000029559 0.000014820 -0.000008925 27 6 -0.000019466 0.000003720 0.000002369 28 6 0.000031317 0.000033968 0.000011350 29 1 0.000001323 0.000004136 -0.000005116 30 1 -0.000001776 -0.000002060 -0.000002229 31 1 -0.000011793 -0.000000032 0.000005659 32 1 -0.000010994 -0.000004913 -0.000006329 33 6 0.000026571 -0.000012110 0.000019672 34 6 -0.000006264 0.000038773 -0.000052645 35 6 -0.000013450 0.000010258 0.000070966 36 6 0.000039806 -0.000068833 -0.000021630 37 6 -0.000013429 0.000048599 -0.000062253 38 6 -0.000002944 -0.000020984 0.000086522 39 1 -0.000009856 0.000010662 -0.000007413 40 8 -0.000020203 -0.000016752 -0.000003437 41 6 0.000021054 -0.000033238 -0.000006652 42 8 -0.000022136 0.000027346 0.000003451 43 1 0.000002276 0.000001344 0.000006406 44 1 0.000016378 0.000001120 0.000002490 45 1 0.000008859 -0.000006125 -0.000003353 46 1 -0.000015399 -0.000001900 -0.000032989 47 1 -0.000003472 0.000012177 -0.000028017 48 1 0.000001514 -0.000003526 -0.000017522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000185808 RMS 0.000046697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000162259 RMS 0.000027492 Search for a local minimum. Step number 36 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 29 30 31 32 33 34 35 36 DE= -4.66D-06 DEPred=-3.64D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 6.58D-02 DXNew= 1.1388D+00 1.9742D-01 Trust test= 1.28D+00 RLast= 6.58D-02 DXMaxT set to 6.77D-01 ITU= 1 -1 -1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 0 ITU= -1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00000 0.00074 0.00182 0.00327 0.00692 Eigenvalues --- 0.00719 0.00793 0.01024 0.01357 0.01535 Eigenvalues --- 0.01587 0.01789 0.01995 0.02244 0.02549 Eigenvalues --- 0.02631 0.02731 0.02796 0.02811 0.02817 Eigenvalues --- 0.02818 0.02819 0.02829 0.02838 0.02850 Eigenvalues --- 0.02860 0.02866 0.02871 0.02880 0.02927 Eigenvalues --- 0.03039 0.03126 0.03645 0.03812 0.04230 Eigenvalues --- 0.04989 0.05432 0.05922 0.06246 0.06415 Eigenvalues --- 0.06812 0.07180 0.07393 0.07545 0.07601 Eigenvalues --- 0.07828 0.08792 0.09805 0.09970 0.10763 Eigenvalues --- 0.11793 0.11896 0.12039 0.15739 0.15909 Eigenvalues --- 0.15932 0.15989 0.16000 0.16002 0.16010 Eigenvalues --- 0.16017 0.16262 0.16446 0.17608 0.18808 Eigenvalues --- 0.19228 0.20079 0.20458 0.21629 0.22018 Eigenvalues --- 0.22097 0.22461 0.22626 0.23564 0.23610 Eigenvalues --- 0.23846 0.24310 0.24415 0.24628 0.24954 Eigenvalues --- 0.25053 0.25326 0.26810 0.27665 0.28113 Eigenvalues --- 0.28548 0.30277 0.30647 0.31279 0.31650 Eigenvalues --- 0.31768 0.31819 0.31923 0.32044 0.32154 Eigenvalues --- 0.32202 0.32245 0.32484 0.32604 0.32917 Eigenvalues --- 0.33060 0.33253 0.33306 0.33331 0.33352 Eigenvalues --- 0.33390 0.33453 0.33862 0.34588 0.34977 Eigenvalues --- 0.37049 0.37701 0.39308 0.40075 0.41176 Eigenvalues --- 0.41905 0.44316 0.48040 0.48898 0.49725 Eigenvalues --- 0.50315 0.50910 0.51259 0.51995 0.52503 Eigenvalues --- 0.53217 0.54821 0.55317 0.56106 0.56797 Eigenvalues --- 0.56832 0.57029 0.57384 0.61208 0.73799 Eigenvalues --- 0.87930 1.00496 1.36616 Eigenvalue 1 is 1.64D-06 Eigenvector: D26 D28 D61 D63 D27 1 -0.22584 -0.21233 -0.21048 -0.20670 -0.20235 D65 D6 D60 D4 D62 1 -0.19115 0.17901 -0.17674 0.17509 -0.17296 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-1.01530383D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.31425 1.34020 -1.42354 0.01727 -0.24819 Iteration 1 RMS(Cart)= 0.05527563 RMS(Int)= 0.00073156 Iteration 2 RMS(Cart)= 0.00122886 RMS(Int)= 0.00011363 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00011363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80787 -0.00009 0.00004 -0.00022 -0.00041 2.80746 R2 2.91005 0.00000 -0.00018 -0.00034 -0.00052 2.90953 R3 2.90425 0.00003 -0.00061 -0.00018 -0.00071 2.90355 R4 2.08489 0.00001 0.00008 0.00030 0.00038 2.08527 R5 2.58359 -0.00001 -0.00062 -0.00058 -0.00122 2.58237 R6 2.82810 0.00001 0.00076 -0.00048 0.00010 2.82820 R7 2.88017 -0.00006 0.00089 0.00026 0.00119 2.88137 R8 2.31751 -0.00007 0.00032 0.00006 0.00039 2.31789 R9 2.74355 -0.00013 0.00119 -0.00007 0.00116 2.74471 R10 2.06709 0.00001 -0.00038 -0.00033 -0.00071 2.06638 R11 2.08428 0.00002 -0.00002 0.00042 0.00040 2.08468 R12 2.57548 0.00000 -0.00015 0.00000 -0.00011 2.57537 R13 2.75195 -0.00001 -0.00018 0.00016 -0.00002 2.75193 R14 2.31638 0.00006 -0.00010 -0.00006 -0.00016 2.31622 R15 2.07542 0.00001 -0.00006 -0.00005 -0.00010 2.07531 R16 2.07156 -0.00001 0.00000 -0.00002 -0.00002 2.07154 R17 2.05880 0.00001 0.00004 0.00013 0.00017 2.05898 R18 2.82525 -0.00003 -0.00023 -0.00023 -0.00046 2.82480 R19 2.90153 0.00000 0.00067 0.00030 0.00097 2.90250 R20 2.07311 0.00001 -0.00043 -0.00008 -0.00051 2.07260 R21 2.58338 -0.00003 0.00058 0.00006 0.00066 2.58404 R22 2.61283 0.00000 -0.00069 -0.00029 -0.00095 2.61188 R23 2.82468 -0.00007 0.00087 -0.00008 0.00093 2.82561 R24 2.72014 0.00004 -0.00042 -0.00017 -0.00069 2.71945 R25 2.07492 0.00004 -0.00009 -0.00021 -0.00030 2.07462 R26 2.06521 0.00002 -0.00016 0.00017 0.00001 2.06522 R27 2.69244 -0.00003 0.00027 0.00027 0.00058 2.69301 R28 2.65510 -0.00003 0.00012 0.00002 0.00014 2.65524 R29 2.61537 -0.00007 -0.00016 -0.00014 -0.00018 2.61518 R30 2.64079 0.00004 0.00021 0.00016 0.00038 2.64118 R31 1.90599 0.00000 -0.00011 -0.00018 -0.00028 1.90571 R32 2.62877 -0.00001 -0.00012 -0.00009 -0.00021 2.62856 R33 2.05409 0.00000 -0.00002 0.00007 0.00005 2.05414 R34 2.66338 -0.00001 0.00015 -0.00002 0.00013 2.66351 R35 2.05319 0.00001 -0.00002 0.00004 0.00002 2.05321 R36 2.62597 0.00001 -0.00003 -0.00004 -0.00008 2.62590 R37 2.05326 0.00000 -0.00003 0.00002 -0.00002 2.05324 R38 2.05420 0.00000 -0.00002 0.00006 0.00004 2.05424 R39 2.64356 -0.00004 0.00024 0.00022 0.00047 2.64402 R40 2.66578 0.00002 0.00059 0.00002 0.00061 2.66639 R41 2.65450 0.00003 0.00005 0.00006 0.00011 2.65461 R42 2.05136 0.00002 -0.00013 0.00011 -0.00002 2.05135 R43 2.61075 -0.00005 -0.00010 -0.00009 -0.00019 2.61055 R44 2.04959 0.00001 -0.00001 0.00005 0.00004 2.04963 R45 2.63012 0.00005 -0.00001 0.00001 0.00000 2.63012 R46 2.59736 -0.00001 -0.00007 0.00007 0.00000 2.59736 R47 2.60763 -0.00003 0.00008 0.00000 0.00008 2.60771 R48 2.60204 0.00000 -0.00002 -0.00002 -0.00004 2.60200 R49 2.04733 0.00002 -0.00029 0.00011 -0.00018 2.04715 R50 2.70364 0.00001 -0.00010 0.00009 -0.00001 2.70363 R51 2.70843 -0.00003 0.00004 -0.00013 -0.00009 2.70834 R52 2.06703 0.00000 0.00003 0.00005 0.00008 2.06711 R53 2.07749 0.00002 -0.00007 0.00006 -0.00001 2.07749 A1 1.95665 0.00002 -0.00271 -0.00158 -0.00437 1.95228 A2 1.97405 -0.00002 0.00040 0.00004 0.00016 1.97421 A3 1.89050 0.00002 -0.00053 0.00130 0.00082 1.89133 A4 1.91075 -0.00001 0.00337 0.00064 0.00431 1.91506 A5 1.86126 -0.00001 -0.00042 -0.00032 -0.00076 1.86050 A6 1.86474 0.00000 -0.00011 -0.00003 -0.00009 1.86465 A7 2.07247 -0.00004 -0.00022 -0.00054 -0.00095 2.07153 A8 2.13933 0.00002 0.00278 0.00184 0.00385 2.14318 A9 1.99861 0.00003 0.00390 0.00137 0.00574 2.00434 A10 2.03983 0.00003 -0.00242 -0.00131 -0.00408 2.03575 A11 2.16292 0.00011 0.00062 0.00072 0.00151 2.16443 A12 2.08040 -0.00014 0.00181 0.00057 0.00256 2.08295 A13 2.00876 0.00000 -0.00238 -0.00165 -0.00425 2.00451 A14 1.85093 0.00000 0.00040 0.00022 0.00071 1.85163 A15 1.88621 0.00000 0.00128 0.00101 0.00232 1.88853 A16 1.90420 0.00000 -0.00017 -0.00019 -0.00027 1.90393 A17 1.94621 0.00003 -0.00037 0.00103 0.00070 1.94691 A18 1.85958 -0.00003 0.00158 -0.00040 0.00116 1.86074 A19 2.12258 0.00001 -0.00132 -0.00106 -0.00263 2.11994 A20 2.05172 -0.00001 0.00180 0.00089 0.00278 2.05449 A21 2.09451 0.00000 0.00054 0.00084 0.00147 2.09599 A22 2.02389 -0.00003 -0.00301 -0.00195 -0.00524 2.01865 A23 2.10193 0.00003 0.00217 0.00099 0.00330 2.10523 A24 2.15701 -0.00001 0.00078 0.00093 0.00185 2.15886 A25 1.93597 0.00001 0.00016 -0.00031 -0.00015 1.93581 A26 1.92199 -0.00003 0.00051 0.00000 0.00051 1.92251 A27 1.88613 0.00004 -0.00026 0.00071 0.00046 1.88659 A28 1.89565 0.00001 0.00015 -0.00012 0.00003 1.89568 A29 1.90632 -0.00004 -0.00008 -0.00009 -0.00017 1.90615 A30 1.91780 0.00000 -0.00050 -0.00020 -0.00070 1.91710 A31 1.91045 0.00001 -0.00135 -0.00045 -0.00238 1.90807 A32 1.95280 -0.00003 -0.00169 -0.00028 -0.00183 1.95098 A33 1.85479 0.00000 -0.00278 -0.00092 -0.00350 1.85129 A34 1.95569 -0.00002 0.00400 0.00180 0.00609 1.96179 A35 1.91855 -0.00001 0.00073 -0.00028 0.00048 1.91903 A36 1.86832 0.00006 0.00084 -0.00001 0.00070 1.86901 A37 2.20238 -0.00005 -0.00295 -0.00127 -0.00462 2.19776 A38 2.16002 0.00005 0.00327 0.00071 0.00419 2.16421 A39 1.91988 0.00001 -0.00049 0.00053 0.00021 1.92009 A40 2.09992 0.00005 -0.00230 -0.00029 -0.00278 2.09714 A41 1.86985 -0.00001 0.00020 -0.00021 -0.00004 1.86981 A42 2.31340 -0.00005 0.00211 0.00051 0.00283 2.31624 A43 1.90537 -0.00002 -0.00143 0.00004 -0.00163 1.90374 A44 1.91002 0.00003 -0.00050 0.00007 -0.00038 1.90964 A45 1.87443 -0.00002 0.00075 0.00008 0.00093 1.87535 A46 1.96121 0.00000 -0.00047 -0.00015 -0.00060 1.96061 A47 1.96259 0.00002 0.00057 0.00043 0.00113 1.96372 A48 1.84740 0.00000 0.00118 -0.00048 0.00067 1.84807 A49 1.85997 -0.00002 0.00005 -0.00020 -0.00020 1.85976 A50 2.34804 -0.00002 0.00017 0.00015 0.00033 2.34837 A51 2.07517 0.00004 -0.00021 0.00005 -0.00013 2.07505 A52 1.87637 0.00003 -0.00038 0.00038 0.00013 1.87650 A53 2.13254 -0.00003 0.00012 -0.00023 -0.00017 2.13237 A54 2.27422 0.00000 0.00029 -0.00015 0.00005 2.27427 A55 1.89857 0.00000 0.00074 -0.00050 -0.00002 1.89854 A56 2.18522 0.00002 0.00228 0.00049 0.00228 2.18750 A57 2.19083 -0.00001 0.00173 0.00031 0.00155 2.19238 A58 2.05148 0.00000 -0.00005 0.00013 0.00010 2.05158 A59 2.11742 0.00001 -0.00008 0.00007 -0.00002 2.11740 A60 2.11429 -0.00001 0.00013 -0.00020 -0.00008 2.11421 A61 2.11592 0.00001 0.00001 0.00002 0.00005 2.11597 A62 2.08254 -0.00002 -0.00009 -0.00011 -0.00021 2.08233 A63 2.08472 0.00000 0.00008 0.00009 0.00016 2.08489 A64 2.11363 0.00000 0.00005 0.00000 0.00004 2.11367 A65 2.08168 0.00000 -0.00002 0.00002 0.00000 2.08168 A66 2.08788 0.00000 -0.00002 -0.00001 -0.00003 2.08784 A67 2.07762 -0.00001 0.00010 0.00003 0.00012 2.07774 A68 2.10257 0.00000 -0.00010 0.00009 0.00000 2.10257 A69 2.10299 0.00001 0.00000 -0.00012 -0.00012 2.10288 A70 2.10633 -0.00016 0.00111 0.00070 0.00179 2.10812 A71 2.07863 0.00014 -0.00071 -0.00065 -0.00138 2.07724 A72 2.09812 0.00002 -0.00028 -0.00003 -0.00032 2.09780 A73 2.12737 0.00001 0.00017 -0.00005 0.00012 2.12750 A74 2.08322 -0.00003 0.00014 0.00061 0.00075 2.08396 A75 2.07253 0.00002 -0.00032 -0.00055 -0.00087 2.07166 A76 2.03942 -0.00002 0.00011 0.00002 0.00013 2.03955 A77 2.12436 0.00001 -0.00009 -0.00001 -0.00011 2.12425 A78 2.11936 0.00001 -0.00001 0.00000 -0.00001 2.11934 A79 2.12260 0.00001 -0.00017 0.00004 -0.00014 2.12246 A80 2.24444 0.00000 0.00000 0.00007 0.00007 2.24451 A81 1.91592 -0.00001 0.00017 -0.00010 0.00007 1.91599 A82 2.13247 0.00001 0.00032 0.00002 0.00034 2.13281 A83 1.91251 -0.00002 -0.00011 -0.00001 -0.00011 1.91239 A84 2.23804 0.00001 -0.00021 -0.00001 -0.00022 2.23782 A85 2.04636 -0.00003 -0.00014 0.00000 -0.00013 2.04623 A86 2.11458 0.00001 -0.00037 -0.00004 -0.00042 2.11416 A87 2.12159 0.00002 0.00050 0.00004 0.00054 2.12213 A88 1.84218 0.00001 0.00022 0.00000 0.00022 1.84239 A89 1.88642 0.00000 0.00011 -0.00013 -0.00002 1.88640 A90 1.91061 0.00000 0.00006 -0.00005 0.00001 1.91062 A91 1.91228 0.00000 -0.00001 -0.00007 -0.00008 1.91220 A92 1.90868 0.00000 -0.00003 0.00019 0.00016 1.90884 A93 1.90950 0.00000 -0.00009 -0.00002 -0.00012 1.90938 A94 1.93566 0.00000 -0.00004 0.00008 0.00005 1.93571 A95 1.84096 0.00001 0.00006 0.00008 0.00014 1.84110 D1 0.78761 0.00000 0.00767 0.00446 0.01206 0.79968 D2 -2.77677 0.00001 0.02587 0.01217 0.03804 -2.73873 D3 2.95835 -0.00001 0.01036 0.00410 0.01449 2.97284 D4 -0.60603 0.00000 0.02855 0.01180 0.04047 -0.56557 D5 -1.26130 -0.00001 0.01011 0.00495 0.01502 -1.24627 D6 1.45751 0.00000 0.02831 0.01265 0.04100 1.49851 D7 -0.56148 -0.00004 -0.01835 -0.01125 -0.02958 -0.59106 D8 2.60773 -0.00002 -0.01576 -0.01042 -0.02623 2.58150 D9 -2.76697 -0.00001 -0.01946 -0.01063 -0.02985 -2.79682 D10 0.40224 0.00001 -0.01687 -0.00980 -0.02650 0.37574 D11 1.50483 -0.00001 -0.02079 -0.01075 -0.03148 1.47335 D12 -1.60915 0.00001 -0.01820 -0.00991 -0.02813 -1.63728 D13 0.85012 0.00001 0.00235 -0.00158 0.00068 0.85080 D14 -1.30296 0.00001 0.00419 -0.00147 0.00274 -1.30022 D15 2.98254 0.00001 0.00266 -0.00098 0.00165 2.98420 D16 3.04567 0.00001 0.00172 -0.00313 -0.00159 3.04408 D17 0.89259 0.00001 0.00356 -0.00302 0.00047 0.89306 D18 -1.10510 0.00000 0.00203 -0.00253 -0.00061 -1.10571 D19 -1.22835 0.00000 0.00285 -0.00319 -0.00037 -1.22873 D20 2.90175 0.00000 0.00469 -0.00308 0.00168 2.90343 D21 0.90407 -0.00001 0.00316 -0.00259 0.00060 0.90467 D22 -0.32747 0.00001 0.01253 0.00833 0.02089 -0.30658 D23 2.80533 -0.00001 0.01296 0.00573 0.01867 2.82400 D24 -3.07926 0.00001 -0.00407 0.00107 -0.00279 -3.08205 D25 0.05355 -0.00001 -0.00365 -0.00153 -0.00501 0.04854 D26 0.00711 -0.00001 -0.04083 -0.01402 -0.05503 -0.04792 D27 2.18575 -0.00006 -0.03786 -0.01223 -0.05021 2.13554 D28 -2.06394 0.00000 -0.03940 -0.01294 -0.05240 -2.11634 D29 2.74222 -0.00002 -0.02430 -0.00705 -0.03143 2.71079 D30 -1.36232 -0.00006 -0.02133 -0.00526 -0.02661 -1.38894 D31 0.67117 -0.00001 -0.02287 -0.00596 -0.02880 0.64237 D32 -0.34882 -0.00003 -0.02164 -0.01426 -0.03586 -0.38468 D33 -2.45567 -0.00003 -0.02026 -0.01317 -0.03342 -2.48910 D34 1.83908 0.00001 -0.02285 -0.01328 -0.03617 1.80291 D35 2.80112 -0.00001 -0.02204 -0.01179 -0.03374 2.76738 D36 0.69427 -0.00001 -0.02065 -0.01070 -0.03130 0.66297 D37 -1.29415 0.00003 -0.02324 -0.01081 -0.03405 -1.32821 D38 0.57437 0.00001 0.01046 0.00733 0.01768 0.59206 D39 -2.74869 0.00001 0.01675 0.01159 0.02827 -2.72042 D40 2.65184 0.00001 0.00928 0.00638 0.01561 2.66746 D41 -0.67122 0.00001 0.01558 0.01064 0.02620 -0.64502 D42 -1.58206 -0.00001 0.01090 0.00639 0.01729 -1.56477 D43 1.37806 -0.00001 0.01720 0.01065 0.02788 1.40594 D44 -0.09977 0.00001 0.00956 0.00533 0.01487 -0.08490 D45 3.01324 -0.00001 0.00690 0.00447 0.01143 3.02466 D46 -3.05553 0.00001 0.00298 0.00097 0.00392 -3.05161 D47 0.05748 -0.00001 0.00032 0.00011 0.00047 0.05795 D48 -1.04624 -0.00001 -0.00669 0.00354 -0.00317 -1.04941 D49 1.05276 -0.00001 -0.00607 0.00320 -0.00288 1.04988 D50 -3.13546 0.00000 -0.00653 0.00339 -0.00316 -3.13861 D51 1.91693 -0.00001 -0.00072 0.00752 0.00682 1.92375 D52 -2.26725 -0.00001 -0.00009 0.00718 0.00710 -2.26015 D53 -0.17229 0.00000 -0.00055 0.00737 0.00683 -0.16546 D54 0.35240 0.00001 0.02715 0.00743 0.03445 0.38686 D55 -2.83957 0.00000 0.02193 0.00671 0.02857 -2.81100 D56 -1.82456 0.00006 0.02748 0.00685 0.03424 -1.79032 D57 1.26665 0.00005 0.02225 0.00613 0.02836 1.29501 D58 2.38345 0.00000 0.02342 0.00590 0.02913 2.41258 D59 -0.80853 -0.00001 0.01820 0.00518 0.02325 -0.78528 D60 -1.34746 0.00002 -0.03760 -0.00119 -0.03856 -1.38602 D61 1.80964 0.00001 -0.04437 -0.00264 -0.04678 1.76286 D62 0.80586 -0.00001 -0.03764 -0.00065 -0.03850 0.76736 D63 -2.32023 -0.00002 -0.04441 -0.00210 -0.04672 -2.36695 D64 2.91044 0.00000 -0.03385 0.00007 -0.03379 2.87665 D65 -0.21566 0.00000 -0.04061 -0.00138 -0.04201 -0.25767 D66 -0.05400 0.00002 0.00069 0.00185 0.00255 -0.05145 D67 3.09159 0.00001 -0.00103 -0.00106 -0.00202 3.08957 D68 3.13216 0.00003 0.00521 0.00248 0.00762 3.13978 D69 -0.00543 0.00001 0.00350 -0.00043 0.00304 -0.00239 D70 -3.08440 -0.00001 -0.00067 0.00077 0.00011 -3.08429 D71 -0.07701 0.00003 0.03107 0.00314 0.03424 -0.04277 D72 0.01393 -0.00001 -0.00523 0.00010 -0.00510 0.00882 D73 3.02132 0.00002 0.02651 0.00247 0.02903 3.05034 D74 -0.56255 -0.00003 -0.01630 -0.00519 -0.02141 -0.58396 D75 1.55982 -0.00001 -0.01825 -0.00517 -0.02342 1.53640 D76 -2.64099 0.00000 -0.01665 -0.00559 -0.02219 -2.66318 D77 2.57385 -0.00001 -0.01409 -0.00142 -0.01547 2.55838 D78 -1.58696 0.00001 -0.01603 -0.00140 -0.01749 -1.60445 D79 0.49541 0.00002 -0.01444 -0.00182 -0.01625 0.47916 D80 -0.00475 0.00000 -0.00052 0.00058 0.00007 -0.00468 D81 3.13467 0.00000 -0.00022 0.00008 -0.00014 3.13454 D82 3.14153 -0.00002 -0.00251 -0.00283 -0.00529 3.13624 D83 -0.00223 -0.00003 -0.00221 -0.00332 -0.00550 -0.00773 D84 0.01305 -0.00001 -0.00260 -0.00051 -0.00311 0.00994 D85 -3.13912 -0.00001 -0.00096 -0.00060 -0.00157 -3.14069 D86 -3.12677 0.00000 -0.00284 -0.00011 -0.00294 -3.12972 D87 0.00424 0.00000 -0.00120 -0.00020 -0.00140 0.00284 D88 3.13926 0.00001 0.00093 0.00033 0.00127 3.14053 D89 0.00176 0.00000 0.00044 0.00051 0.00096 0.00272 D90 -0.00471 0.00000 0.00126 -0.00022 0.00104 -0.00367 D91 3.14098 0.00000 0.00077 -0.00004 0.00073 -3.14148 D92 -0.01658 0.00001 0.00475 0.00027 0.00501 -0.01157 D93 -3.02343 -0.00003 -0.02719 -0.00212 -0.02931 -3.05274 D94 3.13676 0.00001 0.00294 0.00037 0.00330 3.14005 D95 0.12990 -0.00003 -0.02901 -0.00203 -0.03102 0.09888 D96 -0.00032 0.00000 0.00029 0.00045 0.00073 0.00041 D97 3.14085 0.00000 0.00010 0.00033 0.00042 3.14127 D98 3.12804 0.00000 0.00233 0.00034 0.00267 3.13070 D99 -0.01397 0.00000 0.00214 0.00022 0.00235 -0.01162 D100 -0.00306 0.00000 0.00055 -0.00028 0.00026 -0.00280 D101 3.13933 0.00000 0.00023 -0.00021 0.00002 3.13934 D102 3.13895 0.00000 0.00074 -0.00017 0.00057 3.13952 D103 -0.00185 0.00000 0.00042 -0.00009 0.00033 -0.00152 D104 0.00255 0.00000 -0.00047 -0.00012 -0.00059 0.00196 D105 -3.14020 0.00000 -0.00055 0.00002 -0.00053 -3.14073 D106 -3.13984 0.00000 -0.00015 -0.00020 -0.00035 -3.14018 D107 0.00060 0.00000 -0.00023 -0.00006 -0.00029 0.00031 D108 0.00147 0.00000 -0.00047 0.00038 -0.00009 0.00138 D109 3.13897 0.00000 0.00003 0.00020 0.00022 3.13919 D110 -3.13896 0.00000 -0.00039 0.00024 -0.00015 -3.13911 D111 -0.00146 0.00000 0.00011 0.00006 0.00016 -0.00130 D112 -3.13261 -0.00002 -0.00761 -0.00153 -0.00915 3.14142 D113 -0.00367 -0.00001 -0.00800 -0.00125 -0.00926 -0.01294 D114 -0.00669 -0.00001 -0.00077 -0.00007 -0.00085 -0.00753 D115 3.12225 -0.00001 -0.00116 0.00020 -0.00096 3.12129 D116 3.12731 0.00002 0.00827 0.00197 0.01023 3.13754 D117 -0.05248 0.00001 0.00809 0.00185 0.00993 -0.04255 D118 0.00114 0.00001 0.00152 0.00052 0.00204 0.00318 D119 3.10454 0.00000 0.00134 0.00040 0.00174 3.10628 D120 0.00671 0.00000 -0.00047 -0.00044 -0.00091 0.00580 D121 3.13864 0.00001 -0.00007 0.00023 0.00015 3.13880 D122 -3.12230 0.00000 -0.00009 -0.00073 -0.00082 -3.12312 D123 0.00963 0.00001 0.00031 -0.00006 0.00025 0.00988 D124 -0.00143 0.00001 0.00095 0.00051 0.00146 0.00003 D125 3.11474 0.00001 0.00094 0.00085 0.00180 3.11654 D126 -3.13340 0.00000 0.00055 -0.00016 0.00040 -3.13300 D127 -0.01723 0.00000 0.00055 0.00019 0.00073 -0.01649 D128 -0.00404 0.00000 -0.00018 -0.00006 -0.00024 -0.00428 D129 3.11952 0.00000 -0.00034 0.00011 -0.00023 3.11929 D130 -3.12452 0.00000 -0.00017 -0.00035 -0.00052 -3.12504 D131 -0.00096 0.00000 -0.00033 -0.00018 -0.00051 -0.00147 D132 3.03430 -0.00001 0.00139 -0.00058 0.00081 3.03511 D133 -0.13030 -0.00001 0.00138 -0.00027 0.00111 -0.12919 D134 0.00411 -0.00001 -0.00107 -0.00046 -0.00153 0.00258 D135 -3.09912 0.00000 -0.00087 -0.00034 -0.00121 -3.10034 D136 -3.11585 -0.00001 -0.00088 -0.00066 -0.00155 -3.11740 D137 0.06410 0.00000 -0.00068 -0.00055 -0.00123 0.06287 D138 0.13206 0.00001 -0.00086 0.00054 -0.00032 0.13173 D139 -3.02897 0.00001 -0.00103 0.00072 -0.00031 -3.02927 D140 -0.21164 -0.00001 0.00170 -0.00069 0.00101 -0.21063 D141 -2.28915 -0.00001 0.00164 -0.00081 0.00082 -2.28833 D142 1.86782 -0.00001 0.00165 -0.00084 0.00081 1.86863 D143 0.21100 0.00001 -0.00192 0.00059 -0.00133 0.20968 D144 2.28974 0.00001 -0.00180 0.00057 -0.00123 2.28851 D145 -1.87022 0.00000 -0.00192 0.00077 -0.00114 -1.87136 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.257750 0.001800 NO RMS Displacement 0.055593 0.001200 NO Predicted change in Energy=-1.047334D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.396162 -0.564116 0.173298 2 7 0 -0.060423 0.169194 1.381986 3 6 0 0.390775 1.442845 1.586052 4 6 0 1.627484 1.864202 0.799995 5 7 0 2.457032 0.767188 0.333111 6 6 0 1.914375 -0.425359 -0.041933 7 8 0 2.558358 -1.335084 -0.551844 8 6 0 3.862037 1.045103 0.069644 9 1 0 3.970636 1.814882 -0.706055 10 1 0 4.355182 1.396964 0.983251 11 1 0 4.331081 0.122964 -0.272124 12 1 0 2.214383 2.494785 1.473506 13 1 0 1.302680 2.509799 -0.033481 14 8 0 -0.143366 2.246992 2.342709 15 6 0 -1.320870 -0.175737 2.111485 16 6 0 -2.021346 -1.283277 1.392341 17 6 0 -1.441574 -2.174167 0.532107 18 6 0 0.008122 -2.050734 0.187276 19 1 0 0.652465 -2.589440 0.894290 20 1 0 0.239760 -2.459188 -0.799574 21 6 0 -2.464911 -3.102689 0.130164 22 6 0 -3.657676 -2.708903 0.803293 23 7 0 -3.358747 -1.589297 1.559794 24 1 0 -3.986642 -1.128766 2.200609 25 6 0 -4.863630 -3.397372 0.644837 26 6 0 -4.868527 -4.499376 -0.203908 27 6 0 -3.701306 -4.904904 -0.881950 28 6 0 -2.503818 -4.218014 -0.723543 29 1 0 -1.609053 -4.540901 -1.249694 30 1 0 -3.741485 -5.770083 -1.537995 31 1 0 -5.790162 -5.056862 -0.346407 32 1 0 -5.765239 -3.084916 1.165464 33 6 0 -1.052169 -0.512864 3.585680 34 6 0 -0.565822 -1.771624 3.955313 35 6 0 -0.311752 -2.104771 5.296135 36 6 0 -0.571421 -1.131136 6.241120 37 6 0 -1.061704 0.121123 5.882538 38 6 0 -1.311485 0.464669 4.569595 39 1 0 -1.657309 1.454722 4.298025 40 8 0 -1.256358 0.881510 7.013832 41 6 0 -0.699098 0.119623 8.088955 42 8 0 -0.437881 -1.204621 7.607107 43 1 0 -1.417781 0.070940 8.912161 44 1 0 0.243066 0.581134 8.417472 45 1 0 0.062851 -3.082393 5.579540 46 1 0 -0.388773 -2.520434 3.189608 47 1 0 -1.938576 0.730409 2.095552 48 1 0 -0.089748 -0.115251 -0.709918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.485644 0.000000 3 C 2.454342 1.366532 0.000000 4 C 2.793857 2.461868 1.524754 0.000000 5 N 2.458678 2.792009 2.509142 1.452437 0.000000 6 C 1.539658 2.506165 2.908930 2.456266 1.362829 7 O 2.407346 3.586162 4.121395 3.595752 2.283190 8 C 3.822645 4.227901 3.808851 2.489491 1.456258 9 H 4.382893 4.828833 4.267032 2.785854 2.113888 10 H 4.491737 4.600432 4.010236 2.773488 2.102920 11 H 4.019212 4.692922 4.552022 3.389807 2.072050 12 H 3.788581 3.254458 2.108267 1.093482 2.084220 13 H 3.211462 3.056146 2.143094 1.103166 2.122172 14 O 3.591624 2.290658 1.226577 2.379580 3.604217 15 C 2.618322 1.496621 2.413632 3.817610 4.280686 16 C 2.801357 2.440286 3.645215 4.855044 5.038080 17 C 2.469470 2.849774 4.189400 5.079302 4.887770 18 C 1.536490 2.521926 3.782604 4.280711 3.736190 19 H 2.165054 2.890695 4.099553 4.560097 3.852056 20 H 2.135940 3.428951 4.576011 4.814157 4.075386 21 C 3.825173 4.248981 5.562053 6.470423 6.264396 22 C 4.629320 4.643119 5.851468 6.989006 7.049392 23 N 4.131914 3.742038 4.822188 6.112810 6.393830 24 H 4.861871 4.215452 5.113965 6.514444 6.971594 25 C 5.992921 6.027817 7.205717 8.357201 8.428098 26 C 6.583730 6.886833 8.134753 9.148831 9.038191 27 C 6.061785 6.642884 7.945444 8.777571 8.460150 28 C 4.750282 5.445275 6.764482 7.508807 7.111877 29 H 4.675533 5.613286 6.917079 7.463360 6.871254 30 H 6.866640 7.573079 8.880404 9.621556 9.201009 31 H 7.663254 7.945370 9.175215 10.209644 10.119166 32 H 6.730653 6.571229 7.653367 8.903915 9.117964 33 C 3.707377 2.510982 3.147284 4.537733 4.953002 34 C 4.084988 3.262547 4.106249 5.290165 5.357570 35 C 5.396130 4.533723 5.181104 6.303067 6.367568 36 C 6.170591 5.056003 5.405632 6.588860 6.905052 37 C 5.932145 4.610840 4.724028 6.008519 6.602655 38 C 4.827203 3.437051 3.571561 4.980574 5.678120 39 H 5.030490 3.564536 3.398469 4.815989 5.755090 40 O 7.184258 5.801323 5.699907 6.920549 7.644238 41 C 8.020269 6.737492 6.725064 7.847641 8.398429 42 O 7.507822 6.386077 6.629393 7.747269 8.073387 43 H 8.947704 7.652164 7.669738 8.848540 9.439229 44 H 8.324749 7.054068 6.887138 7.847855 8.384102 45 H 5.973296 5.311071 6.044275 7.054143 6.933714 46 H 3.679868 3.257209 4.345879 5.385219 5.202561 47 H 3.289659 2.086049 2.488581 3.959891 4.735919 48 H 1.103476 2.111357 2.816033 3.024394 2.890104 6 7 8 9 10 6 C 0.000000 7 O 1.225693 0.000000 8 C 2.442969 2.784082 0.000000 9 H 3.112547 3.455516 1.098209 0.000000 10 H 3.213939 3.612365 1.096210 1.782214 0.000000 11 H 2.488798 2.312292 1.089563 1.783481 1.788749 12 H 3.303605 4.346062 2.605220 2.880482 2.455317 13 H 2.998232 4.077812 2.950640 2.837825 3.404396 14 O 4.130651 5.339384 4.759686 5.138744 4.775731 15 C 3.894398 4.846217 5.702814 6.316734 5.996989 16 C 4.275870 4.975563 6.464137 7.064396 6.929008 17 C 3.827564 4.228294 6.221403 6.836488 6.823407 18 C 2.515587 2.749937 4.944765 5.607365 5.605099 19 H 2.674355 2.701322 4.918464 5.741900 5.441456 20 H 2.741316 2.588605 5.114341 5.674139 5.914818 21 C 5.135743 5.368686 7.565587 8.142360 8.215126 22 C 6.080849 6.508675 8.436639 8.996327 9.005355 23 N 5.632592 6.287748 7.829453 8.392994 8.291855 24 H 6.351832 7.103209 8.418341 8.968390 8.800414 25 C 7.432756 7.795575 9.808348 10.345857 10.396475 26 C 7.914013 8.080373 10.345957 10.874410 11.011493 27 C 7.232415 7.213597 9.670174 10.200253 10.397092 28 C 5.862529 5.828070 8.297810 8.849559 9.027016 29 H 5.550758 5.303921 7.929496 8.474931 8.707260 30 H 7.924205 7.767222 10.336576 10.848992 11.103120 31 H 8.994632 9.142845 11.426811 11.942503 12.097432 32 H 8.216296 8.677173 10.532916 11.058837 11.069931 33 C 4.686962 5.552572 6.240127 7.004709 6.297581 34 C 4.893034 5.501411 6.529801 7.427706 6.564250 35 C 6.022544 6.559634 7.393133 8.350377 7.255576 36 C 6.793678 7.482076 7.904346 8.807527 7.635960 37 C 6.652447 7.525069 7.673767 8.461845 7.414407 38 C 5.697764 6.666628 6.881264 7.586591 6.770683 39 H 5.926793 7.005433 6.964925 7.539515 6.865939 40 O 7.845080 8.758127 8.628237 9.369594 8.253665 41 C 8.557955 9.348293 9.271990 10.101114 8.812966 42 O 8.040409 8.692695 8.964591 9.882362 8.580044 43 H 9.566890 10.361176 10.344833 11.161829 9.897123 44 H 8.681466 9.459445 9.110349 9.932555 8.534795 45 H 6.487598 6.846496 7.863141 8.874840 7.721050 46 H 4.487392 4.908065 6.365266 7.278434 6.535987 47 H 4.555203 5.612253 6.152272 6.629017 6.425955 48 H 2.135153 2.919837 4.191747 4.495792 4.991094 11 12 13 14 15 11 H 0.000000 12 H 3.626729 0.000000 13 H 3.863307 1.761374 0.000000 14 O 5.600850 2.525054 2.793994 0.000000 15 C 6.141284 4.476240 4.323887 2.703626 0.000000 16 C 6.715749 5.676420 5.241140 4.110086 1.494818 17 C 6.264754 6.004279 5.458054 4.950785 2.550045 18 C 4.860451 5.213801 4.745848 4.810332 2.997402 19 H 4.716977 5.350180 5.223579 5.111002 3.346877 20 H 4.866685 5.797231 5.138826 5.671760 4.015468 21 C 7.533404 7.418361 6.761771 6.237308 3.715039 22 C 8.543783 7.874556 7.248460 6.267461 3.686320 23 N 8.088338 6.909917 6.408590 5.066433 2.540759 24 H 8.767311 7.218830 6.797591 5.117294 2.832410 25 C 9.888190 9.246756 8.566106 7.551325 5.008107 26 C 10.295798 10.094535 9.340309 8.621247 6.053162 27 C 9.495820 9.762119 8.985410 8.614348 6.082118 28 C 8.109483 8.494123 7.760740 7.534583 5.077082 29 H 7.615279 8.457858 7.724619 7.818510 5.516814 30 H 10.074560 10.623067 9.811402 9.606239 7.104562 31 H 11.369946 11.154022 10.375967 9.615817 7.059829 32 H 10.690783 9.741783 9.093613 7.837130 5.395433 33 C 6.653293 4.917072 5.270686 3.160333 1.535938 34 C 6.740945 5.664905 6.142667 4.350659 2.552774 35 C 7.584471 6.492285 7.232251 5.262026 3.857653 36 C 8.248008 6.605918 7.492616 5.176156 4.304457 37 C 8.183031 5.983860 6.804070 4.230018 3.791587 38 C 7.442953 5.112621 5.674921 3.082239 2.540179 39 H 7.649879 4.904043 5.351324 2.596724 2.748189 40 O 9.213035 6.733789 7.672329 4.992262 5.015470 41 C 9.757579 7.608806 8.700232 6.152550 6.016975 42 O 9.305254 7.638140 8.672085 6.301925 5.660401 43 H 10.835276 8.625615 9.662995 7.036834 6.805838 44 H 9.614097 7.467719 8.732763 6.310876 6.540965 45 H 7.920484 7.252139 8.019713 6.238745 4.731886 46 H 6.422473 5.905409 6.209071 4.848279 2.743859 47 H 6.729300 4.554892 4.266703 2.363026 1.096775 48 H 4.448836 4.109580 3.047509 3.860259 3.078901 16 17 18 19 20 16 C 0.000000 17 C 1.367414 0.000000 18 C 2.481917 1.495247 0.000000 19 H 3.017181 2.165325 1.097840 0.000000 20 H 3.361526 2.163676 1.092869 1.748275 0.000000 21 C 2.258340 1.439072 2.688078 3.250438 2.931510 22 C 2.248769 2.295776 3.775015 4.312756 4.221557 23 N 1.382147 2.252502 3.665043 4.187244 4.390055 24 H 2.130624 3.217783 4.567458 5.036005 5.351036 25 C 3.620323 3.635850 5.075113 5.580528 5.386196 26 C 4.582330 4.206224 5.470884 5.944346 5.532791 27 C 4.594654 3.816133 4.800978 5.241348 4.638999 28 C 3.649990 2.623420 3.440427 3.902789 3.259827 29 H 4.214552 2.967203 3.298646 3.676864 2.820327 30 H 5.628248 4.743999 5.556048 5.944687 5.230450 31 H 5.609560 5.290740 6.552993 7.009633 6.581279 32 H 4.161023 4.463708 5.946267 6.442512 6.349246 33 C 2.518646 3.497981 3.877939 3.802831 4.968673 34 C 2.987617 3.556307 3.821704 3.394541 4.871412 35 C 4.340181 4.896660 5.119148 4.532202 6.130859 36 C 5.063209 5.868382 6.150656 5.675662 7.210624 37 C 4.801575 5.834361 6.188498 5.930274 7.280277 38 C 3.695154 4.825110 5.222388 5.166483 6.307399 39 H 4.009010 5.234264 5.653331 5.768511 6.700976 40 O 6.072287 7.168279 7.536500 7.289711 8.628322 41 C 6.968580 7.932131 8.224789 7.805700 9.302562 42 O 6.413803 7.211314 7.481225 6.940352 8.526747 43 H 7.664586 8.675620 9.091662 8.697689 10.171862 44 H 7.612887 8.521073 8.643961 8.174253 9.705540 45 H 5.011320 5.344601 5.490340 4.747864 6.411924 46 H 2.725073 2.879341 3.064661 2.521393 4.038858 47 H 2.134546 3.335855 3.894343 4.379261 4.827052 48 H 3.084614 2.758476 2.135563 3.040720 2.368683 21 22 23 24 25 21 C 0.000000 22 C 1.425082 0.000000 23 N 2.265644 1.383896 0.000000 24 H 3.240182 2.134840 1.008456 0.000000 25 C 2.470948 1.397650 2.524075 2.887232 0.000000 26 C 2.799948 2.384619 3.722719 4.233254 1.390973 27 C 2.408532 2.768460 4.131913 4.882909 2.440231 28 C 1.405091 2.437218 3.585343 4.504762 2.848619 29 H 2.169090 3.430427 4.434706 5.403719 3.935630 30 H 3.395201 3.854799 5.217447 5.964821 3.413755 31 H 3.886285 3.373755 4.644285 5.016962 2.143579 32 H 3.458950 2.171262 2.860695 2.839270 1.087005 33 C 4.543526 4.399197 3.253187 3.302861 5.612146 34 C 4.473258 4.513677 3.684045 3.897982 5.663344 35 C 5.684997 5.634342 4.848726 4.903028 6.635133 36 C 6.694483 6.448587 5.467533 5.290507 7.407919 37 C 6.741792 6.367641 5.185370 4.865603 7.366679 38 C 5.810764 5.455383 4.179589 3.912492 6.552619 39 H 6.228425 5.792270 4.433831 4.061940 6.867976 40 O 8.044832 7.564931 6.345980 5.887510 8.478522 41 C 8.766056 8.356711 7.254246 6.858501 9.226455 42 O 7.975976 7.676056 6.726770 6.467587 8.536312 43 H 9.396376 8.859932 7.783383 7.285827 9.604775 44 H 9.464838 9.166016 8.044351 7.711263 10.115370 45 H 6.007137 6.065835 5.485894 5.624253 6.980023 46 H 3.742936 4.051635 3.513411 3.982401 5.221995 47 H 4.339634 4.056366 2.772176 2.768057 5.262993 48 H 3.907930 4.663361 4.243908 4.968315 5.949591 26 27 28 29 30 26 C 0.000000 27 C 1.409467 0.000000 28 C 2.437423 1.389564 0.000000 29 H 3.423384 2.155286 1.087058 0.000000 30 H 2.159793 1.086529 2.145710 2.478159 0.000000 31 H 1.086512 2.161762 3.412617 4.308575 2.475004 32 H 2.163324 3.429881 3.935623 5.022626 4.314440 33 C 6.694613 6.802034 5.865563 6.317914 7.818109 34 C 6.576703 6.561084 5.624264 5.987430 7.499930 35 C 7.533180 7.582780 6.745923 7.103914 8.479559 36 C 8.446807 8.647290 7.859358 8.295509 9.596029 37 C 8.537315 8.831011 8.034184 8.538313 9.846413 38 C 7.751169 8.016415 7.167042 7.681693 9.059784 39 H 8.125922 8.453101 7.623166 8.168660 9.518442 40 O 9.700385 10.089784 9.350309 9.890035 11.115453 41 C 10.367780 10.711502 9.986603 10.476586 11.688581 42 O 9.565459 9.818663 9.096613 9.536526 10.741980 43 H 10.765600 11.220433 10.602896 11.161046 12.195200 44 H 11.236911 11.494953 10.683415 11.095931 12.462983 45 H 7.731404 7.696836 6.899731 7.180595 8.506231 46 H 5.958218 5.765081 4.761087 5.027800 6.644632 47 H 6.420497 6.612828 5.723084 6.251877 7.662215 48 H 6.504869 6.001143 4.760313 4.710204 6.782184 31 32 33 34 35 31 H 0.000000 32 H 2.484944 0.000000 33 C 7.652307 5.889476 0.000000 34 C 7.522720 6.044992 1.399156 0.000000 35 C 8.400363 6.911125 2.451131 1.404757 0.000000 36 C 9.275888 7.520325 2.768527 2.373851 1.381445 37 C 9.379211 7.392748 2.382769 2.746377 2.420930 38 C 8.643664 6.635027 1.410994 2.436055 2.851201 39 H 9.002886 6.877233 2.178308 3.423172 3.934049 40 O 10.487743 8.382479 3.706507 4.107371 3.572204 41 C 11.129702 9.158034 4.561160 4.547700 3.591352 42 O 10.331750 8.568023 4.126470 3.697765 2.483299 43 H 11.451339 9.427149 5.370838 5.356418 4.362644 44 H 12.041280 10.106002 5.120613 5.108878 4.155076 45 H 8.559974 7.310999 3.438201 2.179784 1.084615 46 H 6.936272 5.772537 2.151117 1.085526 2.148525 47 H 7.368201 5.483167 2.133525 3.406367 4.574772 48 H 7.552905 6.674366 4.420012 4.973388 6.330888 36 37 38 39 40 36 C 0.000000 37 C 1.391801 0.000000 38 C 2.426579 1.379940 0.000000 39 H 3.411955 2.154975 1.083306 0.000000 40 O 2.262071 1.376918 2.480139 2.804451 0.000000 41 C 2.234993 2.236014 3.588867 4.131805 1.430699 42 O 1.374465 2.262939 3.574380 4.416916 2.318151 43 H 3.048897 3.050889 4.361674 4.823120 2.070443 44 H 2.886480 2.887893 4.151668 4.620003 2.075742 45 H 2.155781 3.408657 3.935789 5.018630 4.417016 46 H 3.357861 3.831779 3.415641 4.317365 5.191398 47 H 4.745546 3.934641 2.566077 2.335515 4.967669 48 H 7.041374 6.667911 5.449973 5.477367 7.874695 41 42 43 44 45 41 C 0.000000 42 O 1.433190 0.000000 43 H 1.093866 2.071334 0.000000 44 H 1.099358 2.075886 1.806495 0.000000 45 H 4.138917 2.808520 4.821010 4.637646 0.000000 46 H 5.574029 4.609563 6.365665 6.111424 2.496305 47 H 6.150630 6.031059 6.868209 6.689434 5.539075 48 H 8.823074 8.395286 9.715078 9.159965 6.955896 46 47 48 46 H 0.000000 47 H 3.763885 0.000000 48 H 4.591364 3.464674 0.000000 Stoichiometry C22H19N3O4 Framework group C1[X(C22H19N3O4)] Deg. of freedom 138 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 1.107143 2.114003 -0.063380 2 7 0 -0.080605 1.440499 -0.648859 3 6 0 -0.995465 2.196084 -1.326747 4 6 0 -0.952641 3.700995 -1.085329 5 7 0 -0.322648 4.101629 0.160534 6 6 0 0.723844 3.403756 0.685064 7 8 0 1.361163 3.769062 1.666235 8 6 0 -0.695204 5.391951 0.723527 9 1 0 -0.457973 6.206931 0.026683 10 1 0 -1.770387 5.415042 0.935950 11 1 0 -0.132870 5.533756 1.645926 12 1 0 -1.993057 4.037501 -1.084292 13 1 0 -0.468401 4.175970 -1.955321 14 8 0 -1.820948 1.735989 -2.108655 15 6 0 -0.105402 -0.019798 -0.975647 16 6 0 1.234352 -0.614906 -0.683439 17 6 0 2.170774 -0.102301 0.171061 18 6 0 1.923212 1.199691 0.863371 19 1 0 1.388167 1.071889 1.813448 20 1 0 2.849169 1.725254 1.109847 21 6 0 3.271252 -1.029163 0.199472 22 6 0 2.922180 -2.100867 -0.672571 23 7 0 1.676839 -1.816072 -1.204723 24 1 0 1.138882 -2.427040 -1.799958 25 6 0 3.769345 -3.191505 -0.887617 26 6 0 4.986260 -3.203447 -0.213983 27 6 0 5.353211 -2.152828 0.650969 28 6 0 4.509587 -1.069053 0.862204 29 1 0 4.801780 -0.265297 1.533243 30 1 0 6.311992 -2.194428 1.160433 31 1 0 5.666011 -4.038645 -0.358519 32 1 0 3.488827 -4.001714 -1.555787 33 6 0 -1.241933 -0.748533 -0.243288 34 6 0 -1.109434 -1.113766 1.100842 35 6 0 -2.133783 -1.780534 1.793282 36 6 0 -3.282890 -2.068189 1.082510 37 6 0 -3.420097 -1.714458 -0.256579 38 6 0 -2.424896 -1.055043 -0.948663 39 1 0 -2.556757 -0.750979 -1.980026 40 8 0 -4.642461 -2.142682 -0.723863 41 6 0 -5.345547 -2.623987 0.425448 42 8 0 -4.411101 -2.728520 1.507076 43 1 0 -5.763230 -3.611777 0.210145 44 1 0 -6.139150 -1.912920 0.695938 45 1 0 -2.026853 -2.064533 2.834580 46 1 0 -0.186393 -0.888463 1.625818 47 1 0 -0.318669 -0.087067 -2.049382 48 1 0 1.777382 2.414716 -0.886794 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1798406 0.1390090 0.0899919 Standard basis: 6-31G(d) (6D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 888 primitive gaussians, 473 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2718.1943052467 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 473 RedAO= T EigKep= 3.45D-04 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-13362/179473/Gau-10091.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999749 -0.001441 0.002830 -0.022181 Ang= -2.57 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1314.94026082 A.U. after 12 cycles NFock= 12 Conv=0.87D-08 -V/T= 2.0093 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 -0.000207306 0.000045515 0.000027817 2 7 0.000226473 0.000034759 -0.000145895 3 6 -0.000103299 -0.000121868 -0.000053016 4 6 -0.000018711 -0.000213022 -0.000091324 5 7 0.000166435 0.000221675 0.000093359 6 6 0.000058921 -0.000104170 -0.000032511 7 8 0.000138338 0.000031992 -0.000044427 8 6 -0.000105252 0.000026925 0.000049632 9 1 0.000013198 0.000003514 -0.000022364 10 1 0.000014276 0.000004717 0.000014140 11 1 -0.000077705 -0.000019186 0.000004555 12 1 0.000009396 0.000045333 0.000007339 13 1 -0.000006221 0.000005145 0.000037396 14 8 0.000049558 0.000090862 0.000027150 15 6 -0.000092152 0.000059467 0.000097130 16 6 0.000237897 0.000013150 0.000180706 17 6 -0.000003289 0.000115962 0.000093488 18 6 -0.000036713 -0.000095787 -0.000084311 19 1 0.000082022 -0.000055300 0.000039516 20 1 -0.000028610 0.000048281 -0.000019871 21 6 -0.000183159 -0.000098731 -0.000012503 22 6 -0.000066787 -0.000003626 0.000006076 23 7 0.000090744 -0.000183516 -0.000219710 24 1 -0.000081796 -0.000001919 0.000052393 25 6 -0.000019122 -0.000004548 0.000007873 26 6 0.000021586 0.000035221 -0.000006676 27 6 0.000021104 0.000005449 -0.000016383 28 6 0.000029300 0.000034042 0.000025273 29 1 0.000000164 0.000022889 0.000019025 30 1 -0.000006903 -0.000004139 -0.000002019 31 1 0.000003991 -0.000009617 -0.000007123 32 1 0.000021414 -0.000001514 -0.000003563 33 6 0.000026289 -0.000191620 -0.000090108 34 6 -0.000064728 0.000085547 -0.000108912 35 6 -0.000017998 0.000035767 0.000093903 36 6 0.000080725 -0.000058946 0.000009726 37 6 -0.000019074 0.000090233 -0.000099838 38 6 0.000052731 0.000003468 0.000101333 39 1 -0.000013221 0.000026483 -0.000012522 40 8 -0.000056749 -0.000018182 0.000029122 41 6 0.000012837 -0.000002205 -0.000054156 42 8 -0.000062575 -0.000019246 0.000006251 43 1 0.000017912 -0.000003144 -0.000005969 44 1 0.000012626 -0.000004543 0.000007822 45 1 -0.000000269 0.000000643 -0.000014826 46 1 -0.000079930 0.000105279 -0.000053853 47 1 0.000062145 0.000012599 -0.000012924 48 1 -0.000098512 0.000009911 0.000183779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237897 RMS 0.000078401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000280995 RMS 0.000053411 Search for a local minimum. Step number 37 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 37 DE= -4.12D-05 DEPred=-1.05D-06 R= 3.94D+01 TightC=F SS= 1.41D+00 RLast= 2.35D-01 DXNew= 1.1388D+00 7.0574D-01 Trust test= 3.94D+01 RLast= 2.35D-01 DXMaxT set to 7.06D-01 ITU= 1 1 -1 -1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 ITU= 0 -1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00005 0.00031 0.00130 0.00350 0.00436 Eigenvalues --- 0.00661 0.00737 0.01103 0.01347 0.01501 Eigenvalues --- 0.01564 0.01767 0.01983 0.02244 0.02548 Eigenvalues --- 0.02637 0.02741 0.02784 0.02810 0.02813 Eigenvalues --- 0.02817 0.02819 0.02829 0.02838 0.02852 Eigenvalues --- 0.02859 0.02865 0.02871 0.02881 0.02923 Eigenvalues --- 0.03039 0.03124 0.03518 0.03806 0.04164 Eigenvalues --- 0.05059 0.05445 0.05933 0.06220 0.06436 Eigenvalues --- 0.06777 0.07159 0.07359 0.07546 0.07665 Eigenvalues --- 0.07818 0.08746 0.09798 0.09969 0.10690 Eigenvalues --- 0.11767 0.11828 0.12037 0.15324 0.15860 Eigenvalues --- 0.15924 0.15994 0.16000 0.16001 0.16011 Eigenvalues --- 0.16013 0.16240 0.16457 0.17279 0.17632 Eigenvalues --- 0.19041 0.19481 0.20432 0.21225 0.21842 Eigenvalues --- 0.22021 0.22419 0.22632 0.23318 0.23574 Eigenvalues --- 0.23780 0.23885 0.24484 0.24642 0.24912 Eigenvalues --- 0.24996 0.25427 0.26467 0.27493 0.28122 Eigenvalues --- 0.28609 0.29930 0.30263 0.31136 0.31450 Eigenvalues --- 0.31657 0.31777 0.31853 0.32060 0.32144 Eigenvalues --- 0.32197 0.32238 0.32287 0.32636 0.32687 Eigenvalues --- 0.33011 0.33252 0.33308 0.33329 0.33357 Eigenvalues --- 0.33391 0.33460 0.33622 0.34542 0.34663 Eigenvalues --- 0.36883 0.37661 0.37999 0.39543 0.41056 Eigenvalues --- 0.42446 0.44677 0.47843 0.48926 0.49724 Eigenvalues --- 0.50151 0.50885 0.51050 0.51921 0.52422 Eigenvalues --- 0.53164 0.54772 0.55330 0.56076 0.56696 Eigenvalues --- 0.56804 0.56994 0.57359 0.61261 0.63424 Eigenvalues --- 0.74086 1.00255 1.00879 Eigenvalue 1 is 4.63D-05 Eigenvector: D61 D63 D60 D62 D95 1 -0.23000 -0.22708 -0.22035 -0.21743 -0.21552 D65 D64 D93 D71 D73 1 -0.20926 -0.19961 -0.19866 0.19206 0.18910 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-2.06944201D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.28665 0.79918 0.96460 -0.94946 -0.10097 Iteration 1 RMS(Cart)= 0.00664812 RMS(Int)= 0.00005246 Iteration 2 RMS(Cart)= 0.00002174 RMS(Int)= 0.00005067 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80746 -0.00012 0.00025 -0.00022 -0.00006 2.80740 R2 2.90953 0.00025 0.00026 0.00007 0.00033 2.90986 R3 2.90355 0.00006 0.00018 0.00007 0.00028 2.90383 R4 2.08527 -0.00010 -0.00022 0.00005 -0.00016 2.08510 R5 2.58237 -0.00008 0.00049 -0.00030 0.00019 2.58256 R6 2.82820 0.00005 0.00048 0.00005 0.00046 2.82866 R7 2.88137 -0.00007 -0.00031 -0.00006 -0.00036 2.88101 R8 2.31789 0.00005 -0.00009 0.00002 -0.00006 2.31783 R9 2.74471 -0.00016 -0.00014 -0.00023 -0.00036 2.74435 R10 2.06638 0.00003 0.00028 -0.00012 0.00016 2.06654 R11 2.08468 -0.00002 -0.00028 0.00017 -0.00011 2.08457 R12 2.57537 0.00010 0.00001 0.00011 0.00014 2.57551 R13 2.75193 -0.00015 -0.00010 -0.00007 -0.00017 2.75176 R14 2.31622 0.00007 0.00005 0.00002 0.00007 2.31630 R15 2.07531 0.00002 0.00006 0.00007 0.00013 2.07545 R16 2.07154 0.00002 0.00000 -0.00008 -0.00009 2.07145 R17 2.05898 -0.00002 -0.00009 0.00002 -0.00008 2.05890 R18 2.82480 0.00001 0.00018 -0.00009 0.00008 2.82488 R19 2.90250 -0.00022 -0.00027 0.00008 -0.00019 2.90231 R20 2.07260 -0.00002 0.00009 -0.00006 0.00004 2.07264 R21 2.58404 -0.00005 -0.00013 0.00001 -0.00012 2.58392 R22 2.61188 0.00012 0.00028 -0.00001 0.00029 2.61217 R23 2.82561 0.00001 -0.00017 -0.00019 -0.00030 2.82531 R24 2.71945 0.00011 0.00029 0.00011 0.00035 2.71981 R25 2.07462 0.00010 0.00017 -0.00003 0.00014 2.07476 R26 2.06522 -0.00001 -0.00011 0.00003 -0.00007 2.06515 R27 2.69301 -0.00010 -0.00028 -0.00006 -0.00032 2.69270 R28 2.65524 -0.00008 -0.00004 -0.00003 -0.00007 2.65517 R29 2.61518 -0.00005 0.00002 -0.00018 -0.00009 2.61509 R30 2.64118 -0.00002 -0.00013 0.00008 -0.00004 2.64113 R31 1.90571 0.00008 0.00016 -0.00007 0.00009 1.90580 R32 2.62856 0.00000 0.00008 -0.00001 0.00007 2.62863 R33 2.05414 -0.00002 -0.00005 0.00001 -0.00004 2.05410 R34 2.66351 0.00000 0.00000 -0.00002 -0.00002 2.66348 R35 2.05321 0.00000 -0.00002 0.00002 -0.00001 2.05320 R36 2.62590 -0.00002 0.00004 0.00000 0.00004 2.62594 R37 2.05324 0.00000 -0.00001 0.00000 0.00000 2.05324 R38 2.05424 -0.00002 -0.00004 0.00000 -0.00004 2.05420 R39 2.64402 -0.00028 -0.00020 -0.00003 -0.00023 2.64379 R40 2.66639 0.00003 -0.00003 0.00011 0.00008 2.66647 R41 2.65461 0.00004 -0.00002 0.00008 0.00006 2.65466 R42 2.05135 -0.00005 -0.00007 0.00001 -0.00006 2.05128 R43 2.61055 -0.00003 0.00005 -0.00008 -0.00003 2.61052 R44 2.04963 -0.00001 -0.00004 0.00001 -0.00003 2.04960 R45 2.63012 0.00007 0.00003 0.00011 0.00015 2.63027 R46 2.59736 -0.00003 -0.00005 -0.00002 -0.00007 2.59729 R47 2.60771 -0.00008 -0.00003 -0.00012 -0.00015 2.60756 R48 2.60200 0.00000 0.00002 0.00004 0.00006 2.60206 R49 2.04715 0.00003 -0.00006 -0.00001 -0.00007 2.04708 R50 2.70363 0.00000 -0.00007 -0.00003 -0.00010 2.70353 R51 2.70834 -0.00001 0.00007 -0.00007 0.00000 2.70834 R52 2.06711 -0.00002 -0.00004 -0.00003 -0.00007 2.06703 R53 2.07749 0.00001 -0.00002 0.00006 0.00004 2.07752 A1 1.95228 -0.00004 0.00147 -0.00065 0.00079 1.95307 A2 1.97421 0.00007 0.00015 0.00041 0.00045 1.97465 A3 1.89133 -0.00009 -0.00095 0.00000 -0.00093 1.89040 A4 1.91506 0.00001 -0.00095 0.00018 -0.00066 1.91440 A5 1.86050 0.00006 0.00029 0.00028 0.00055 1.86105 A6 1.86465 0.00000 -0.00006 -0.00020 -0.00024 1.86441 A7 2.07153 0.00005 0.00044 -0.00070 -0.00031 2.07122 A8 2.14318 -0.00002 -0.00100 0.00077 -0.00057 2.14261 A9 2.00434 -0.00005 -0.00163 0.00050 -0.00093 2.00341 A10 2.03575 0.00000 0.00137 -0.00080 0.00045 2.03620 A11 2.16443 0.00010 -0.00062 0.00064 0.00008 2.16452 A12 2.08295 -0.00011 -0.00073 0.00014 -0.00053 2.08242 A13 2.00451 0.00006 0.00149 -0.00104 0.00038 2.00489 A14 1.85163 -0.00001 -0.00026 0.00014 -0.00009 1.85155 A15 1.88853 -0.00004 -0.00083 0.00047 -0.00035 1.88818 A16 1.90393 -0.00002 0.00013 0.00010 0.00026 1.90419 A17 1.94691 0.00002 -0.00068 0.00072 0.00005 1.94696 A18 1.86074 -0.00001 0.00009 -0.00039 -0.00031 1.86043 A19 2.11994 -0.00001 0.00093 -0.00113 -0.00029 2.11966 A20 2.05449 0.00005 -0.00082 0.00060 -0.00020 2.05430 A21 2.09599 -0.00004 -0.00076 0.00026 -0.00047 2.09552 A22 2.01865 -0.00006 0.00182 -0.00103 0.00069 2.01934 A23 2.10523 0.00018 -0.00095 0.00073 -0.00018 2.10505 A24 2.15886 -0.00012 -0.00084 0.00030 -0.00050 2.15837 A25 1.93581 0.00004 0.00028 0.00032 0.00060 1.93641 A26 1.92251 0.00003 -0.00011 -0.00029 -0.00040 1.92210 A27 1.88659 -0.00013 -0.00045 0.00010 -0.00035 1.88624 A28 1.89568 0.00000 0.00009 0.00006 0.00016 1.89584 A29 1.90615 0.00002 -0.00003 -0.00041 -0.00045 1.90570 A30 1.91710 0.00004 0.00023 0.00022 0.00045 1.91755 A31 1.90807 -0.00002 0.00084 -0.00037 0.00022 1.90829 A32 1.95098 0.00010 0.00022 0.00020 0.00049 1.95146 A33 1.85129 -0.00005 0.00074 -0.00049 0.00034 1.85163 A34 1.96179 -0.00010 -0.00186 0.00063 -0.00110 1.96068 A35 1.91903 0.00008 0.00011 -0.00007 0.00005 1.91908 A36 1.86901 0.00001 0.00011 0.00004 0.00008 1.86909 A37 2.19776 0.00002 0.00144 -0.00030 0.00095 2.19871 A38 2.16421 0.00013 -0.00091 0.00030 -0.00052 2.16369 A39 1.92009 -0.00014 -0.00048 0.00003 -0.00036 1.91972 A40 2.09714 0.00004 0.00059 0.00031 0.00081 2.09795 A41 1.86981 0.00004 0.00017 -0.00004 0.00011 1.86992 A42 2.31624 -0.00008 -0.00075 -0.00027 -0.00092 2.31531 A43 1.90374 -0.00007 0.00021 0.00004 0.00014 1.90387 A44 1.90964 0.00001 0.00000 0.00023 0.00026 1.90990 A45 1.87535 0.00001 -0.00022 -0.00026 -0.00044 1.87491 A46 1.96061 0.00005 0.00016 0.00034 0.00050 1.96111 A47 1.96372 0.00000 -0.00045 -0.00004 -0.00044 1.96328 A48 1.84807 0.00000 0.00030 -0.00033 -0.00005 1.84802 A49 1.85976 0.00004 0.00016 -0.00008 0.00005 1.85982 A50 2.34837 -0.00008 -0.00015 -0.00006 -0.00021 2.34817 A51 2.07505 0.00004 0.00000 0.00014 0.00015 2.07520 A52 1.87650 -0.00006 -0.00033 0.00013 -0.00012 1.87638 A53 2.13237 0.00001 0.00017 -0.00012 0.00002 2.13239 A54 2.27427 0.00006 0.00015 -0.00001 0.00010 2.27437 A55 1.89854 0.00013 0.00049 -0.00004 0.00031 1.89885 A56 2.18750 -0.00002 -0.00022 0.00016 -0.00035 2.18715 A57 2.19238 -0.00011 -0.00009 -0.00011 -0.00049 2.19190 A58 2.05158 -0.00003 -0.00011 0.00001 -0.00009 2.05149 A59 2.11740 0.00000 -0.00001 0.00011 0.00009 2.11749 A60 2.11421 0.00002 0.00012 -0.00012 0.00000 2.11421 A61 2.11597 0.00001 -0.00001 0.00006 0.00006 2.11603 A62 2.08233 0.00001 0.00007 -0.00008 -0.00001 2.08232 A63 2.08489 -0.00001 -0.00006 0.00002 -0.00005 2.08484 A64 2.11367 -0.00002 -0.00001 -0.00005 -0.00006 2.11360 A65 2.08168 0.00000 -0.00001 0.00003 0.00003 2.08170 A66 2.08784 0.00002 0.00001 0.00002 0.00003 2.08788 A67 2.07774 -0.00001 -0.00004 -0.00004 -0.00008 2.07765 A68 2.10257 -0.00002 -0.00005 0.00002 -0.00003 2.10254 A69 2.10288 0.00003 0.00009 0.00002 0.00011 2.10299 A70 2.10812 -0.00018 -0.00065 -0.00003 -0.00069 2.10743 A71 2.07724 0.00009 0.00061 0.00004 0.00064 2.07788 A72 2.09780 0.00008 0.00006 -0.00001 0.00005 2.09784 A73 2.12750 0.00000 0.00003 0.00003 0.00006 2.12756 A74 2.08396 -0.00013 -0.00048 0.00007 -0.00042 2.08355 A75 2.07166 0.00013 0.00045 -0.00011 0.00034 2.07200 A76 2.03955 -0.00002 -0.00004 -0.00005 -0.00009 2.03947 A77 2.12425 0.00000 0.00001 -0.00003 -0.00002 2.12424 A78 2.11934 0.00002 0.00002 0.00008 0.00010 2.11944 A79 2.12246 -0.00001 -0.00001 0.00002 0.00001 2.12248 A80 2.24451 0.00000 -0.00004 0.00003 -0.00001 2.24450 A81 1.91599 0.00000 0.00005 -0.00006 -0.00002 1.91597 A82 2.13281 -0.00002 -0.00002 0.00003 0.00001 2.13282 A83 1.91239 -0.00001 0.00000 -0.00007 -0.00008 1.91231 A84 2.23782 0.00003 0.00002 0.00004 0.00006 2.23788 A85 2.04623 -0.00004 -0.00001 -0.00003 -0.00004 2.04618 A86 2.11416 0.00001 0.00005 -0.00009 -0.00004 2.11412 A87 2.12213 0.00003 -0.00003 0.00014 0.00010 2.12223 A88 1.84239 -0.00002 -0.00003 -0.00011 -0.00014 1.84225 A89 1.88640 0.00003 0.00008 -0.00009 -0.00001 1.88639 A90 1.91062 -0.00001 0.00003 -0.00003 0.00000 1.91062 A91 1.91220 0.00001 0.00006 0.00007 0.00013 1.91233 A92 1.90884 -0.00002 -0.00013 0.00002 -0.00011 1.90873 A93 1.90938 -0.00001 0.00002 0.00003 0.00005 1.90943 A94 1.93571 0.00000 -0.00005 0.00000 -0.00005 1.93566 A95 1.84110 -0.00001 -0.00008 -0.00007 -0.00015 1.84095 D1 0.79968 -0.00002 -0.00364 0.00273 -0.00093 0.79875 D2 -2.73873 -0.00007 -0.01098 0.00452 -0.00645 -2.74518 D3 2.97284 0.00001 -0.00363 0.00277 -0.00083 2.97200 D4 -0.56557 -0.00004 -0.01097 0.00457 -0.00635 -0.57192 D5 -1.24627 -0.00001 -0.00424 0.00277 -0.00148 -1.24776 D6 1.49851 -0.00007 -0.01158 0.00456 -0.00700 1.49151 D7 -0.59106 0.00005 0.00987 -0.00365 0.00623 -0.58483 D8 2.58150 0.00006 0.00906 -0.00361 0.00543 2.58693 D9 -2.79682 -0.00002 0.00930 -0.00384 0.00556 -2.79126 D10 0.37574 -0.00001 0.00849 -0.00380 0.00476 0.38050 D11 1.47335 -0.00005 0.00970 -0.00384 0.00588 1.47923 D12 -1.63728 -0.00004 0.00889 -0.00380 0.00508 -1.63220 D13 0.85080 -0.00001 0.00106 -0.00186 -0.00084 0.84996 D14 -1.30022 -0.00003 0.00074 -0.00246 -0.00172 -1.30194 D15 2.98420 -0.00004 0.00051 -0.00205 -0.00156 2.98264 D16 3.04408 0.00000 0.00236 -0.00227 0.00002 3.04410 D17 0.89306 -0.00003 0.00204 -0.00287 -0.00086 0.89220 D18 -1.10571 -0.00004 0.00181 -0.00246 -0.00070 -1.10641 D19 -1.22873 0.00007 0.00219 -0.00197 0.00020 -1.22852 D20 2.90343 0.00005 0.00186 -0.00257 -0.00067 2.90276 D21 0.90467 0.00004 0.00163 -0.00216 -0.00051 0.90415 D22 -0.30658 -0.00003 -0.00719 0.00302 -0.00416 -0.31074 D23 2.82400 -0.00003 -0.00536 0.00163 -0.00374 2.82026 D24 -3.08205 0.00001 -0.00050 0.00127 0.00086 -3.08118 D25 0.04854 0.00002 0.00133 -0.00011 0.00128 0.04982 D26 -0.04792 0.00004 0.01360 -0.00441 0.00912 -0.03880 D27 2.13554 -0.00004 0.01197 -0.00372 0.00821 2.14375 D28 -2.11634 -0.00001 0.01264 -0.00386 0.00876 -2.10758 D29 2.71079 0.00001 0.00689 -0.00293 0.00392 2.71471 D30 -1.38894 -0.00007 0.00526 -0.00224 0.00301 -1.38593 D31 0.64237 -0.00004 0.00592 -0.00238 0.00356 0.64593 D32 -0.38468 -0.00003 0.01176 -0.00762 0.00416 -0.38052 D33 -2.48910 -0.00003 0.01087 -0.00721 0.00366 -2.48544 D34 1.80291 0.00001 0.01128 -0.00704 0.00422 1.80713 D35 2.76738 -0.00003 0.01002 -0.00630 0.00375 2.77114 D36 0.66297 -0.00003 0.00913 -0.00590 0.00326 0.66622 D37 -1.32821 0.00001 0.00954 -0.00573 0.00382 -1.32439 D38 0.59206 0.00001 -0.00533 0.00682 0.00146 0.59351 D39 -2.72042 0.00000 -0.00978 0.00502 -0.00478 -2.72520 D40 2.66746 0.00002 -0.00460 0.00639 0.00178 2.66924 D41 -0.64502 0.00000 -0.00905 0.00459 -0.00446 -0.64948 D42 -1.56477 0.00000 -0.00481 0.00641 0.00160 -1.56318 D43 1.40594 -0.00001 -0.00926 0.00460 -0.00464 1.40129 D44 -0.08490 -0.00002 -0.00535 -0.00115 -0.00650 -0.09140 D45 3.02466 -0.00002 -0.00451 -0.00119 -0.00567 3.01900 D46 -3.05161 -0.00002 -0.00079 0.00067 -0.00014 -3.05175 D47 0.05795 -0.00002 0.00004 0.00063 0.00069 0.05864 D48 -1.04941 -0.00002 -0.00242 -0.00265 -0.00508 -1.05449 D49 1.04988 0.00002 -0.00220 -0.00256 -0.00476 1.04511 D50 -3.13861 0.00001 -0.00226 -0.00240 -0.00467 3.13990 D51 1.92375 -0.00003 -0.00664 -0.00457 -0.01121 1.91254 D52 -2.26015 0.00002 -0.00642 -0.00448 -0.01090 -2.27104 D53 -0.16546 0.00000 -0.00648 -0.00432 -0.01080 -0.17625 D54 0.38686 -0.00003 -0.00751 0.00175 -0.00581 0.38104 D55 -2.81100 0.00001 -0.00640 0.00246 -0.00396 -2.81496 D56 -1.79032 -0.00006 -0.00710 0.00131 -0.00582 -1.79614 D57 1.29501 -0.00002 -0.00599 0.00202 -0.00397 1.29104 D58 2.41258 -0.00006 -0.00607 0.00090 -0.00525 2.40733 D59 -0.78528 -0.00002 -0.00496 0.00162 -0.00340 -0.78867 D60 -1.38602 -0.00004 0.00337 -0.00510 -0.00164 -1.38765 D61 1.76286 -0.00003 0.00497 -0.00552 -0.00045 1.76241 D62 0.76736 -0.00008 0.00325 -0.00496 -0.00181 0.76555 D63 -2.36695 -0.00006 0.00485 -0.00538 -0.00062 -2.36757 D64 2.87665 -0.00004 0.00229 -0.00464 -0.00235 2.87429 D65 -0.25767 -0.00002 0.00390 -0.00506 -0.00117 -0.25883 D66 -0.05145 0.00001 -0.00134 0.00069 -0.00065 -0.05209 D67 3.08957 0.00004 0.00090 0.00029 0.00122 3.09079 D68 3.13978 -0.00003 -0.00229 0.00005 -0.00227 3.13751 D69 -0.00239 0.00000 -0.00004 -0.00034 -0.00040 -0.00279 D70 -3.08429 -0.00004 -0.00055 -0.00037 -0.00092 -3.08521 D71 -0.04277 -0.00003 -0.00600 -0.00029 -0.00627 -0.04904 D72 0.00882 0.00000 0.00048 0.00023 0.00072 0.00954 D73 3.05034 0.00000 -0.00497 0.00031 -0.00464 3.04570 D74 -0.58396 0.00004 0.00496 -0.00074 0.00425 -0.57971 D75 1.53640 0.00003 0.00520 -0.00020 0.00500 1.54140 D76 -2.66318 0.00007 0.00538 -0.00042 0.00498 -2.65820 D77 2.55838 0.00000 0.00204 -0.00023 0.00182 2.56020 D78 -1.60445 -0.00001 0.00228 0.00031 0.00257 -1.60188 D79 0.47916 0.00003 0.00246 0.00009 0.00256 0.48171 D80 -0.00468 0.00000 -0.00038 0.00032 -0.00005 -0.00473 D81 3.13454 -0.00001 -0.00010 -0.00015 -0.00026 3.13428 D82 3.13624 0.00004 0.00226 -0.00014 0.00214 3.13838 D83 -0.00773 0.00003 0.00254 -0.00062 0.00194 -0.00579 D84 0.00994 0.00000 0.00066 -0.00019 0.00047 0.01041 D85 -3.14069 -0.00001 0.00051 -0.00041 0.00010 -3.14059 D86 -3.12972 0.00001 0.00044 0.00020 0.00064 -3.12907 D87 0.00284 0.00000 0.00028 -0.00002 0.00027 0.00311 D88 3.14053 0.00002 -0.00029 0.00047 0.00018 3.14070 D89 0.00272 0.00001 -0.00040 0.00038 -0.00001 0.00270 D90 -0.00367 0.00000 0.00001 -0.00006 -0.00005 -0.00372 D91 -3.14148 0.00000 -0.00009 -0.00015 -0.00024 3.14147 D92 -0.01157 0.00000 -0.00071 -0.00002 -0.00073 -0.01230 D93 -3.05274 -0.00001 0.00475 -0.00012 0.00463 -3.04810 D94 3.14005 0.00001 -0.00054 0.00023 -0.00031 3.13974 D95 0.09888 0.00000 0.00492 0.00013 0.00505 0.10394 D96 0.00041 -0.00001 -0.00036 0.00006 -0.00030 0.00010 D97 3.14127 0.00000 -0.00021 0.00020 -0.00002 3.14125 D98 3.13070 -0.00002 -0.00056 -0.00022 -0.00078 3.12993 D99 -0.01162 -0.00001 -0.00041 -0.00008 -0.00049 -0.01211 D100 -0.00280 0.00001 0.00015 -0.00002 0.00013 -0.00267 D101 3.13934 0.00000 0.00013 -0.00001 0.00013 3.13947 D102 3.13952 0.00000 0.00001 -0.00016 -0.00015 3.13937 D103 -0.00152 0.00000 -0.00001 -0.00015 -0.00016 -0.00168 D104 0.00196 0.00000 0.00014 -0.00006 0.00008 0.00204 D105 -3.14073 0.00000 0.00005 0.00001 0.00006 -3.14066 D106 -3.14018 0.00000 0.00015 -0.00007 0.00008 -3.14010 D107 0.00031 0.00000 0.00007 0.00000 0.00007 0.00038 D108 0.00138 0.00000 -0.00022 0.00010 -0.00012 0.00127 D109 3.13919 0.00000 -0.00011 0.00018 0.00007 3.13927 D110 -3.13911 0.00000 -0.00013 0.00003 -0.00011 -3.13921 D111 -0.00130 0.00000 -0.00003 0.00011 0.00008 -0.00121 D112 3.14142 0.00001 0.00170 -0.00042 0.00128 -3.14048 D113 -0.01294 -0.00001 0.00148 -0.00096 0.00052 -0.01242 D114 -0.00753 0.00000 0.00008 0.00000 0.00008 -0.00745 D115 3.12129 -0.00002 -0.00014 -0.00054 -0.00068 3.12061 D116 3.13754 -0.00002 -0.00205 0.00050 -0.00155 3.13599 D117 -0.04255 -0.00001 -0.00189 0.00082 -0.00108 -0.04363 D118 0.00318 0.00000 -0.00045 0.00009 -0.00037 0.00281 D119 3.10628 0.00001 -0.00030 0.00040 0.00011 3.10638 D120 0.00580 0.00000 0.00036 -0.00014 0.00021 0.00601 D121 3.13880 -0.00001 -0.00015 -0.00019 -0.00034 3.13846 D122 -3.12312 0.00002 0.00058 0.00039 0.00097 -3.12214 D123 0.00988 0.00001 0.00007 0.00035 0.00042 0.01031 D124 0.00003 0.00000 -0.00041 0.00020 -0.00022 -0.00019 D125 3.11654 -0.00002 -0.00074 -0.00037 -0.00111 3.11543 D126 -3.13300 0.00001 0.00010 0.00024 0.00033 -3.13267 D127 -0.01649 -0.00001 -0.00023 -0.00033 -0.00056 -0.01705 D128 -0.00428 0.00000 0.00003 -0.00011 -0.00008 -0.00435 D129 3.11929 -0.00001 -0.00015 -0.00050 -0.00065 3.11865 D130 -3.12504 0.00001 0.00030 0.00036 0.00066 -3.12437 D131 -0.00147 0.00000 0.00013 -0.00003 0.00010 -0.00137 D132 3.03511 0.00000 0.00023 -0.00046 -0.00023 3.03488 D133 -0.12919 -0.00002 -0.00007 -0.00097 -0.00104 -0.13022 D134 0.00258 0.00000 0.00041 -0.00004 0.00037 0.00294 D135 -3.10034 -0.00001 0.00025 -0.00035 -0.00010 -3.10044 D136 -3.11740 0.00001 0.00062 0.00043 0.00105 -3.11635 D137 0.06287 0.00000 0.00046 0.00012 0.00058 0.06345 D138 0.13173 0.00001 -0.00012 0.00101 0.00089 0.13263 D139 -3.02927 0.00000 -0.00031 0.00059 0.00028 -3.02899 D140 -0.21063 -0.00003 0.00007 -0.00161 -0.00154 -0.21217 D141 -2.28833 -0.00001 0.00016 -0.00156 -0.00140 -2.28973 D142 1.86863 -0.00001 0.00017 -0.00159 -0.00142 1.86721 D143 0.20968 0.00003 0.00001 0.00160 0.00160 0.21128 D144 2.28851 0.00002 0.00001 0.00152 0.00153 2.29003 D145 -1.87136 0.00000 -0.00013 0.00155 0.00143 -1.86993 Item Value Threshold Converged? Maximum Force 0.000281 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.041035 0.001800 NO RMS Displacement 0.006647 0.001200 NO Predicted change in Energy=-3.401859D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.395573 -0.561054 0.170078 2 7 0 -0.056061 0.167700 1.383335 3 6 0 0.396804 1.440387 1.590360 4 6 0 1.633865 1.862547 0.805654 5 7 0 2.459785 0.766278 0.331232 6 6 0 1.912912 -0.421783 -0.052099 7 8 0 2.553102 -1.327683 -0.573559 8 6 0 3.863765 1.043648 0.062293 9 1 0 3.970290 1.812313 -0.714896 10 1 0 4.359928 1.396403 0.973864 11 1 0 4.331021 0.120924 -0.280211 12 1 0 2.223117 2.487754 1.482251 13 1 0 1.309874 2.514075 -0.023435 14 8 0 -0.135966 2.243370 2.349163 15 6 0 -1.317812 -0.175707 2.111801 16 6 0 -2.017796 -1.284388 1.393845 17 6 0 -1.439661 -2.173675 0.530952 18 6 0 0.008115 -2.048015 0.179597 19 1 0 0.656622 -2.589925 0.880448 20 1 0 0.234520 -2.451529 -0.810449 21 6 0 -2.463286 -3.102894 0.130687 22 6 0 -3.654459 -2.711295 0.807547 23 7 0 -3.354647 -1.591988 1.564050 24 1 0 -3.980309 -1.135292 2.209848 25 6 0 -4.860065 -3.400919 0.651694 26 6 0 -4.866100 -4.501729 -0.198652 27 6 0 -3.700385 -4.905002 -0.880591 28 6 0 -2.503198 -4.217015 -0.724485 29 1 0 -1.609521 -4.537980 -1.253610 30 1 0 -3.741476 -5.769244 -1.537811 31 1 0 -5.787500 -5.060053 -0.339350 32 1 0 -5.760577 -3.090172 1.175188 33 6 0 -1.051837 -0.511636 3.586660 34 6 0 -0.568985 -1.771252 3.957501 35 6 0 -0.318552 -2.104839 5.298931 36 6 0 -0.578530 -1.130617 6.243203 37 6 0 -1.065421 0.122684 5.883339 38 6 0 -1.311225 0.466672 4.569846 39 1 0 -1.654455 1.457321 4.297303 40 8 0 -1.262021 0.883186 7.014260 41 6 0 -0.708267 0.120430 8.090510 42 8 0 -0.449360 -1.204591 7.609548 43 1 0 -1.428410 0.073597 8.912495 44 1 0 0.234405 0.579856 8.420553 45 1 0 0.053079 -3.083317 5.583234 46 1 0 -0.392624 -2.520456 3.192071 47 1 0 -1.935404 0.730503 2.093918 48 1 0 -0.095072 -0.108831 -0.708688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.485614 0.000000 3 C 2.454174 1.366631 0.000000 4 C 2.794847 2.462128 1.524566 0.000000 5 N 2.459422 2.791899 2.509126 1.452248 0.000000 6 C 1.539831 2.506954 2.909284 2.455967 1.362902 7 O 2.407415 3.587943 4.122424 3.595107 2.282987 8 C 3.822963 4.228176 3.809489 2.489103 1.456166 9 H 4.381171 4.828958 4.268763 2.788096 2.114284 10 H 4.493755 4.601994 4.011029 2.770741 2.102517 11 H 4.019404 4.692128 4.551712 3.389249 2.071683 12 H 3.789057 3.253782 2.108100 1.093566 2.084307 13 H 3.214003 3.057819 2.142624 1.103108 2.121998 14 O 3.591065 2.290768 1.226543 2.379023 3.604410 15 C 2.618104 1.496865 2.413207 3.817446 4.281121 16 C 2.800922 2.440711 3.646000 4.856315 5.038165 17 C 2.469586 2.850077 4.190036 5.080660 4.887627 18 C 1.536641 2.522398 3.782893 4.281063 3.735496 19 H 2.165430 2.892284 4.100598 4.559069 3.849304 20 H 2.135712 3.428919 4.575723 4.814687 4.075479 21 C 3.825646 4.249781 5.563467 6.472853 6.264770 22 C 4.629542 4.644201 5.853375 6.991881 7.050133 23 N 4.131601 3.742970 4.823835 6.115082 6.394442 24 H 4.861970 4.216708 5.116347 6.517495 6.972803 25 C 5.993206 6.028996 7.207914 8.360557 8.429024 26 C 6.584077 6.887867 8.136797 9.152168 9.038876 27 C 6.062232 6.643701 7.947108 8.780511 8.460475 28 C 4.750702 5.445834 6.765703 7.511171 7.111889 29 H 4.675813 5.613389 6.917686 7.465043 6.870672 30 H 6.867116 7.573814 8.881982 9.624466 9.201196 31 H 7.663608 7.946472 9.177425 10.213230 10.119957 32 H 6.730888 6.572560 7.655826 8.907511 9.119146 33 C 3.710858 2.511515 3.145500 4.536930 4.956043 34 C 4.091396 3.263274 4.104965 5.290669 5.363053 35 C 5.403552 4.534890 5.180141 6.304096 6.374990 36 C 6.177065 5.057363 5.404655 6.589436 6.912378 37 C 5.936612 4.612036 4.722723 6.008008 6.608115 38 C 4.829839 3.437830 3.569709 4.979073 5.681208 39 H 5.030948 3.564996 3.396393 4.813404 5.756233 40 O 7.188621 5.802894 5.699199 6.920411 7.650383 41 C 8.025966 6.738977 6.724241 7.847910 8.405954 42 O 7.514903 6.387769 6.628916 7.748557 8.082161 43 H 8.953187 7.653787 7.668976 8.848658 9.446478 44 H 8.330546 7.055260 6.886104 7.847960 8.391912 45 H 5.981753 5.312267 6.043599 7.055900 6.942272 46 H 3.686862 3.257450 4.344761 5.386312 5.207999 47 H 3.286751 2.086529 2.489318 3.959903 4.735613 48 H 1.103389 2.110581 2.815607 3.028000 2.893881 6 7 8 9 10 6 C 0.000000 7 O 1.225731 0.000000 8 C 2.442621 2.783048 0.000000 9 H 3.108583 3.447894 1.098278 0.000000 10 H 3.216565 3.616598 1.096165 1.782333 0.000000 11 H 2.488738 2.312036 1.089522 1.783220 1.788963 12 H 3.303917 4.346586 2.606424 2.887264 2.452645 13 H 2.997288 4.075212 2.948196 2.836971 3.398033 14 O 4.131223 5.340956 4.760983 5.141557 4.777224 15 C 3.896229 4.849967 5.704038 6.317156 6.000264 16 C 4.276132 4.976510 6.464173 7.063534 6.930973 17 C 3.827378 4.228215 6.220702 6.834311 6.824725 18 C 2.515267 2.750106 4.943498 5.603667 5.606528 19 H 2.673715 2.702596 4.915079 5.736307 5.441876 20 H 2.740796 2.587464 5.113645 5.669696 5.916870 21 C 5.135453 5.367633 7.565055 8.140342 8.216500 22 C 6.080829 6.508122 8.436746 8.995424 9.007289 23 N 5.632806 6.288142 7.829899 8.392709 8.294183 24 H 6.352602 7.104212 8.419576 8.969645 8.803220 25 C 7.432618 7.794524 9.808506 10.345073 10.398384 26 C 7.913434 8.078346 10.345522 10.872691 11.012827 27 C 7.231512 7.210935 9.669118 10.197501 10.397854 28 C 5.861563 5.825564 8.296494 8.846408 9.027589 29 H 5.549256 5.300557 7.927360 8.470580 8.707059 30 H 7.923054 7.763952 10.335159 10.845668 11.103502 31 H 8.994021 9.140628 11.426434 11.940892 12.098787 32 H 8.216384 8.676505 10.533516 11.058777 11.072240 33 C 4.694505 5.564974 6.245255 7.008986 6.305118 34 C 4.904873 5.520388 6.538011 7.434935 6.574976 35 C 6.037022 6.583047 7.404534 8.360883 7.270012 36 C 6.807391 7.504279 7.916127 8.818603 7.651153 37 C 6.663058 7.542467 7.683074 8.470534 7.426959 38 C 5.704980 6.678873 6.887050 7.591683 6.779194 39 H 5.930804 7.013207 6.968298 7.542275 6.871809 40 O 7.855990 8.775995 8.638824 9.379777 8.267774 41 C 8.571270 9.370147 9.284831 10.113681 8.829573 42 O 8.055679 8.717406 8.978791 9.896029 8.598065 43 H 9.579864 10.382738 10.357326 11.173888 9.913452 44 H 8.695201 9.482042 9.124028 9.946468 8.552185 45 H 6.503824 6.873025 7.876165 8.886967 7.737127 46 H 4.499396 4.927471 6.373005 7.285073 6.545913 47 H 4.554415 5.612330 6.152717 6.628497 6.428776 48 H 2.135661 2.918336 4.194640 4.496443 4.994371 11 12 13 14 15 11 H 0.000000 12 H 3.626489 0.000000 13 H 3.862698 1.761192 0.000000 14 O 5.601104 2.525180 2.791587 0.000000 15 C 6.141582 4.475325 4.324222 2.702783 0.000000 16 C 6.714525 5.676462 5.245035 4.110839 1.494862 17 C 6.262902 6.004152 5.462809 4.951343 2.550649 18 C 4.858316 5.213094 4.748522 4.810796 2.999505 19 H 4.711374 5.347794 5.224419 5.113323 3.353069 20 H 4.866209 5.797199 5.141303 5.671199 4.016049 21 C 7.531563 7.419195 6.768369 6.238637 3.715555 22 C 8.542399 7.875991 7.255316 6.269376 3.686490 23 N 8.087327 6.911038 6.413861 5.068164 2.540587 24 H 8.766794 7.220689 6.803783 5.119935 2.831838 25 C 9.886754 9.248664 8.573862 7.553577 5.008140 26 C 10.293814 10.096302 9.348521 8.623334 6.053347 27 C 9.493360 9.763388 8.993337 8.616010 6.082541 28 C 8.106889 8.494803 7.767790 7.535761 5.077582 29 H 7.612025 8.457836 7.730955 7.819083 5.517292 30 H 10.071784 10.624272 9.819513 9.607822 7.105031 31 H 11.367959 11.156057 10.384600 9.618104 7.059964 32 H 10.689699 9.744071 9.101404 7.839715 5.395323 33 C 6.657926 4.914286 5.269287 3.155991 1.535838 34 C 6.748970 5.662317 6.143451 4.346430 2.552080 35 C 7.596011 6.489919 7.232822 5.257508 3.857184 36 C 8.259842 6.603674 7.491369 5.171383 4.304285 37 C 8.192127 5.981440 6.800791 4.225115 3.791733 38 C 7.448324 5.109755 5.671001 3.077227 2.540606 39 H 7.652811 4.901211 5.345348 2.592089 2.748914 40 O 9.223474 6.732307 7.668350 4.988109 5.015822 41 C 9.770537 7.606992 8.697042 6.147965 6.016993 42 O 9.319728 7.636708 8.670975 6.297483 5.660214 43 H 10.848001 8.623824 9.659451 7.032471 6.806160 44 H 9.627886 7.465594 8.729192 6.306048 6.540688 45 H 7.933974 7.250101 8.021538 6.234465 4.731214 46 H 6.430121 5.903199 6.211640 4.844626 2.742408 47 H 6.728757 4.555806 4.265694 2.364719 1.096794 48 H 4.452716 4.112964 3.053372 3.858106 3.074854 16 17 18 19 20 16 C 0.000000 17 C 1.367353 0.000000 18 C 2.482305 1.495091 0.000000 19 H 3.020019 2.165598 1.097916 0.000000 20 H 3.360663 2.163202 1.092829 1.748273 0.000000 21 C 2.258538 1.439259 2.687561 3.249477 2.930558 22 C 2.249105 2.295837 3.774746 4.313405 4.220136 23 N 1.382302 2.252293 3.665083 4.189686 4.388528 24 H 2.130622 3.217425 4.567549 5.038293 5.349716 25 C 3.620634 3.635914 5.074683 5.580670 5.384608 26 C 4.582593 4.206262 5.470078 5.943055 5.531179 27 C 4.594890 3.816212 4.799932 5.238736 4.637664 28 C 3.650101 2.623447 3.439276 3.899705 3.258747 29 H 4.214447 2.967061 3.297083 3.672128 2.819602 30 H 5.628464 4.744075 5.554860 5.941322 5.229228 31 H 5.609837 5.290775 6.552162 7.008291 6.579594 32 H 4.161379 4.463778 5.946015 6.443412 6.347583 33 C 2.517669 3.500019 3.884846 3.815979 4.975185 34 C 2.984699 3.558267 3.831736 3.411832 4.882802 35 C 4.337080 4.898495 5.130060 4.550743 6.144153 36 C 5.060771 5.870207 6.160608 5.693358 7.222179 37 C 4.800253 5.836212 6.196538 5.945806 7.288568 38 C 3.694921 4.827069 5.228632 5.179466 6.312908 39 H 4.009870 5.235997 5.657474 5.778943 6.703467 40 O 6.071132 7.170024 7.544388 7.305295 8.636321 41 C 6.966614 7.933774 8.233948 7.822656 9.312943 42 O 6.411031 7.212929 7.491649 6.958673 8.539256 43 H 7.663002 8.677593 9.101008 8.715245 10.182203 44 H 7.610680 8.522338 8.652761 8.190175 9.716003 45 H 5.007559 5.346146 5.502105 4.766959 6.427384 46 H 2.720784 2.880642 3.075514 2.539556 4.051941 47 H 2.134637 3.335097 3.893848 4.383646 4.823821 48 H 3.082117 2.758297 2.135446 3.040760 2.367957 21 22 23 24 25 21 C 0.000000 22 C 1.424915 0.000000 23 N 2.265368 1.383846 0.000000 24 H 3.239711 2.134576 1.008504 0.000000 25 C 2.470793 1.397626 2.524066 2.887020 0.000000 26 C 2.799771 2.384568 3.722660 4.233013 1.391009 27 C 2.408463 2.768442 4.131811 4.882611 2.440291 28 C 1.405055 2.437154 3.585126 4.504352 2.848632 29 H 2.169024 3.430294 4.434359 5.403190 3.935623 30 H 3.395155 3.854780 5.217340 5.964520 3.413815 31 H 3.886104 3.373707 4.644263 5.016782 2.143601 32 H 3.458796 2.171276 2.860815 2.839266 1.086983 33 C 4.544287 4.397227 3.249776 3.295528 5.609330 34 C 4.472824 4.508442 3.677045 3.885340 5.656638 35 C 5.683902 5.627486 4.840478 4.887833 6.625857 36 C 6.693656 6.442534 5.460235 5.276369 7.399378 37 C 6.741764 6.363821 5.180436 4.855266 7.361061 38 C 5.811642 5.453909 4.177137 3.906391 6.550149 39 H 6.229804 5.792734 4.433916 4.060629 6.867962 40 O 8.044591 7.560909 6.341164 5.877560 8.472410 41 C 8.765197 8.351064 7.247785 6.845822 9.218097 42 O 7.974510 7.668770 6.718543 6.452066 8.525838 43 H 9.395808 8.854440 7.777160 7.273175 9.596320 44 H 9.463723 9.160393 8.038025 7.699247 10.107194 45 H 6.005226 6.057345 5.476359 5.607384 6.968497 46 H 3.741516 4.044990 3.505151 3.969247 5.214093 47 H 4.339109 4.056583 2.772900 2.770607 5.263298 48 H 3.908631 4.662727 4.241453 4.966542 5.949256 26 27 28 29 30 26 C 0.000000 27 C 1.409454 0.000000 28 C 2.437389 1.389587 0.000000 29 H 3.423384 2.155357 1.087037 0.000000 30 H 2.159796 1.086527 2.145750 2.478308 0.000000 31 H 1.086508 2.161719 3.412576 4.308589 2.474970 32 H 2.163335 3.429901 3.935613 5.022596 4.314459 33 C 6.693132 6.802411 5.867048 6.320654 7.819002 34 C 6.572238 6.559969 5.625295 5.991092 7.499806 35 C 7.526532 7.580514 6.746518 7.107923 8.478520 36 C 8.440684 8.645253 7.859955 8.299113 9.595065 37 C 8.533520 8.830142 8.035144 8.541304 9.846296 38 C 7.749885 8.016872 7.168520 7.684281 9.060698 39 H 8.126411 8.454323 7.624750 8.170575 9.519845 40 O 9.696019 10.088479 9.350976 9.892799 11.114874 41 C 10.361570 10.709267 9.986959 10.479772 11.687308 42 O 9.557546 9.815532 9.096651 9.540075 10.740030 43 H 10.759382 11.218416 10.603580 11.164638 12.194177 44 H 11.230688 11.492499 10.683454 11.098727 12.461449 45 H 7.722721 7.693378 6.899794 7.184896 8.504242 46 H 5.952683 5.763152 4.761539 5.031434 6.643886 47 H 6.420366 6.612244 5.722213 6.250524 7.661465 48 H 6.505413 6.002590 4.761985 4.712521 6.784097 31 32 33 34 35 31 H 0.000000 32 H 2.484951 0.000000 33 C 7.650369 5.885259 0.000000 34 C 7.517449 6.036012 1.399036 0.000000 35 C 8.392430 6.898678 2.451097 1.404788 0.000000 36 C 9.268432 7.508544 2.768462 2.373802 1.381430 37 C 9.374468 7.384688 2.382705 2.746324 2.420992 38 C 8.641871 6.631107 1.411037 2.436019 2.851251 39 H 9.003154 6.876593 2.178292 3.423068 3.934067 40 O 10.482253 8.373729 3.706501 4.107324 3.572223 41 C 11.121985 9.146336 4.560945 4.547485 3.591186 42 O 10.322078 8.553678 4.126353 3.697683 2.483245 43 H 11.443455 9.415042 5.371111 5.356682 4.362936 44 H 12.033612 10.094762 5.119795 5.108030 4.154260 45 H 8.549669 7.295855 3.438123 2.179790 1.084600 46 H 6.930020 5.762578 2.150725 1.085492 2.148740 47 H 7.368172 5.483937 2.133513 3.405704 4.574438 48 H 7.553459 6.673479 4.419011 4.976099 6.334467 36 37 38 39 40 36 C 0.000000 37 C 1.391879 0.000000 38 C 2.426581 1.379859 0.000000 39 H 3.411974 2.154932 1.083270 0.000000 40 O 2.262098 1.376952 2.480134 2.804549 0.000000 41 C 2.234836 2.235882 3.588665 4.131703 1.430648 42 O 1.374429 2.262959 3.574313 4.416899 2.318102 43 H 3.049188 3.051222 4.361976 4.823463 2.070366 44 H 2.885729 2.887215 4.150871 4.619408 2.075804 45 H 2.155812 3.408746 3.935823 5.018634 4.417065 46 H 3.357919 3.831679 3.415410 4.316997 5.191315 47 H 4.745676 3.935229 2.566988 2.337114 4.968553 48 H 7.043193 6.667083 5.447307 5.472152 7.873360 41 42 43 44 45 41 C 0.000000 42 O 1.433191 0.000000 43 H 1.093827 2.071225 0.000000 44 H 1.099378 2.075937 1.806449 0.000000 45 H 4.138849 2.808559 4.821296 4.637035 0.000000 46 H 5.573923 4.609644 6.365942 6.110820 2.496623 47 H 6.151193 6.031176 6.868884 6.690073 5.538467 48 H 8.823517 8.397574 9.714846 9.161108 6.961164 46 47 48 46 H 0.000000 47 H 3.762292 0.000000 48 H 4.595692 3.456285 0.000000 Stoichiometry C22H19N3O4 Framework group C1[X(C22H19N3O4)] Deg. of freedom 138 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 1.119676 2.110634 -0.067641 2 7 0 -0.075476 1.442847 -0.644460 3 6 0 -0.989540 2.202624 -1.318928 4 6 0 -0.940039 3.707144 -1.077542 5 7 0 -0.299571 4.105914 0.163348 6 6 0 0.749807 3.405580 0.678946 7 8 0 1.399032 3.772302 1.651797 8 6 0 -0.659556 5.400054 0.725517 9 1 0 -0.416320 6.212617 0.027811 10 1 0 -1.734088 5.432530 0.939768 11 1 0 -0.094028 5.537593 1.646560 12 1 0 -1.979410 4.047033 -1.069133 13 1 0 -0.460868 4.180393 -1.951200 14 8 0 -1.819960 1.746399 -2.097819 15 6 0 -0.107855 -0.017039 -0.973534 16 6 0 1.228425 -0.620051 -0.681394 17 6 0 2.170442 -0.111656 0.169367 18 6 0 1.935496 1.194536 0.857813 19 1 0 1.406037 1.074474 1.812108 20 1 0 2.866490 1.715042 1.095722 21 6 0 3.265035 -1.045764 0.197232 22 6 0 2.906771 -2.117223 -0.671103 23 7 0 1.662249 -1.825220 -1.201130 24 1 0 1.117394 -2.435853 -1.790486 25 6 0 3.746173 -3.213943 -0.885507 26 6 0 4.964849 -3.231927 -0.215126 27 6 0 5.340950 -2.181467 0.646060 28 6 0 4.504813 -1.091778 0.856786 29 1 0 4.803896 -0.288078 1.524817 30 1 0 6.300860 -2.227882 1.152970 31 1 0 5.638823 -4.071852 -0.359299 32 1 0 3.458717 -4.024004 -1.550865 33 6 0 -1.247698 -0.741638 -0.242430 34 6 0 -1.115172 -1.111281 1.100366 35 6 0 -2.141439 -1.775839 1.792153 36 6 0 -3.292417 -2.056901 1.081801 37 6 0 -3.429702 -1.698693 -0.256171 38 6 0 -2.432778 -1.041113 -0.947359 39 1 0 -2.564439 -0.733570 -1.977678 40 8 0 -4.653955 -2.121541 -0.723504 41 6 0 -5.357751 -2.602755 0.425347 42 8 0 -4.422335 -2.714871 1.505376 43 1 0 -5.780321 -3.587937 0.207839 44 1 0 -6.147700 -1.888804 0.699000 45 1 0 -2.034285 -2.063534 2.832397 46 1 0 -0.190199 -0.891770 1.624324 47 1 0 -0.321095 -0.081924 -2.047440 48 1 0 1.786904 2.403422 -0.896223 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1796557 0.1391334 0.0899000 Standard basis: 6-31G(d) (6D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 888 primitive gaussians, 473 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2718.0156496383 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 473 RedAO= T EigKep= 3.45D-04 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-13362/179473/Gau-10091.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000048 -0.000485 0.002630 Ang= -0.31 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1314.94025935 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0093 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 -0.000169289 0.000015632 -0.000010955 2 7 0.000141158 0.000045649 0.000008055 3 6 -0.000052980 -0.000147851 -0.000034528 4 6 0.000003456 -0.000126039 -0.000035818 5 7 0.000055344 0.000189796 0.000056720 6 6 0.000082229 -0.000073887 -0.000053207 7 8 0.000024221 0.000028264 0.000018044 8 6 -0.000059980 0.000000948 0.000013382 9 1 -0.000000786 0.000012209 0.000002844 10 1 0.000012941 -0.000003717 0.000006878 11 1 -0.000012662 -0.000017043 -0.000000167 12 1 0.000007211 0.000006509 -0.000012045 13 1 -0.000011113 0.000028941 -0.000000354 14 8 0.000008257 0.000091173 0.000021494 15 6 -0.000067905 0.000004015 0.000054448 16 6 0.000081921 -0.000000870 0.000057136 17 6 -0.000035185 0.000059864 -0.000002715 18 6 0.000035865 -0.000033309 0.000018792 19 1 0.000025311 -0.000028799 0.000061119 20 1 0.000001299 0.000015829 -0.000040683 21 6 -0.000048175 -0.000064861 -0.000018692 22 6 -0.000039426 0.000020670 0.000023944 23 7 0.000039359 -0.000077341 -0.000074354 24 1 -0.000052543 0.000008735 0.000028417 25 6 -0.000016351 -0.000030854 -0.000021727 26 6 0.000014154 0.000035569 0.000011472 27 6 0.000032796 0.000014077 -0.000008472 28 6 0.000005505 0.000038103 0.000017242 29 1 0.000006589 0.000008237 0.000009871 30 1 -0.000006766 -0.000004672 -0.000002032 31 1 -0.000000266 -0.000009286 -0.000005961 32 1 0.000011134 0.000003249 0.000004735 33 6 0.000067762 -0.000140659 -0.000063862 34 6 -0.000051889 0.000047256 -0.000045339 35 6 -0.000030605 0.000038164 0.000069776 36 6 0.000050781 -0.000054833 -0.000014871 37 6 -0.000003148 0.000038380 -0.000060475 38 6 0.000009982 -0.000008736 0.000045779 39 1 -0.000022355 0.000032082 -0.000009929 40 8 -0.000031129 -0.000014257 0.000013411 41 6 0.000003056 -0.000009847 -0.000017260 42 8 -0.000030323 0.000000103 0.000014595 43 1 0.000006691 0.000001104 0.000003739 44 1 0.000015362 -0.000003574 -0.000003967 45 1 0.000005714 -0.000005599 -0.000004826 46 1 -0.000022858 0.000062302 -0.000061747 47 1 0.000035940 0.000017994 -0.000018340 48 1 -0.000018305 -0.000008817 0.000060431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189796 RMS 0.000046271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000161007 RMS 0.000029257 Search for a local minimum. Step number 38 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 37 38 DE= 1.47D-06 DEPred=-3.40D-06 R=-4.33D-01 Trust test=-4.33D-01 RLast= 4.12D-02 DXMaxT set to 3.53D-01 ITU= -1 1 1 -1 -1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 ITU= 1 0 -1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00013 0.00053 0.00175 0.00326 0.00418 Eigenvalues --- 0.00684 0.00775 0.01070 0.01317 0.01554 Eigenvalues --- 0.01581 0.01713 0.01952 0.02240 0.02545 Eigenvalues --- 0.02629 0.02690 0.02785 0.02809 0.02813 Eigenvalues --- 0.02817 0.02818 0.02823 0.02840 0.02849 Eigenvalues --- 0.02861 0.02865 0.02871 0.02877 0.02933 Eigenvalues --- 0.03039 0.03112 0.03338 0.03805 0.04187 Eigenvalues --- 0.04605 0.05454 0.05774 0.06111 0.06188 Eigenvalues --- 0.06534 0.06794 0.07375 0.07468 0.07553 Eigenvalues --- 0.07793 0.08735 0.09783 0.09969 0.10626 Eigenvalues --- 0.11750 0.11815 0.12033 0.13338 0.15784 Eigenvalues --- 0.15914 0.15952 0.15996 0.16000 0.16003 Eigenvalues --- 0.16011 0.16018 0.16311 0.16869 0.17529 Eigenvalues --- 0.19130 0.19591 0.20632 0.21199 0.21535 Eigenvalues --- 0.22013 0.22333 0.22431 0.22770 0.23566 Eigenvalues --- 0.23621 0.23830 0.24366 0.24618 0.24898 Eigenvalues --- 0.25012 0.25252 0.26640 0.27354 0.28085 Eigenvalues --- 0.28508 0.28986 0.30262 0.30675 0.31343 Eigenvalues --- 0.31624 0.31659 0.31825 0.31890 0.32068 Eigenvalues --- 0.32157 0.32232 0.32255 0.32448 0.32555 Eigenvalues --- 0.32834 0.33239 0.33253 0.33310 0.33334 Eigenvalues --- 0.33371 0.33451 0.33525 0.34254 0.34608 Eigenvalues --- 0.34973 0.36895 0.37641 0.37809 0.39507 Eigenvalues --- 0.41287 0.43287 0.45632 0.48533 0.48921 Eigenvalues --- 0.49719 0.50372 0.50975 0.51400 0.52046 Eigenvalues --- 0.52793 0.53242 0.55282 0.55537 0.56099 Eigenvalues --- 0.56825 0.56881 0.57017 0.57431 0.61280 Eigenvalues --- 0.73801 1.00061 1.00628 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-8.66687042D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.85554 -0.21715 -1.86244 1.63975 -0.41570 Iteration 1 RMS(Cart)= 0.03116250 RMS(Int)= 0.00023667 Iteration 2 RMS(Cart)= 0.00039553 RMS(Int)= 0.00003798 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00003798 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80740 -0.00005 -0.00034 -0.00011 -0.00052 2.80688 R2 2.90986 0.00013 0.00035 -0.00021 0.00014 2.91000 R3 2.90383 0.00001 -0.00010 -0.00016 -0.00023 2.90360 R4 2.08510 -0.00004 -0.00003 0.00002 -0.00001 2.08510 R5 2.58256 -0.00006 -0.00053 -0.00033 -0.00087 2.58169 R6 2.82866 0.00001 0.00066 0.00036 0.00096 2.82962 R7 2.88101 -0.00001 0.00039 -0.00001 0.00039 2.88140 R8 2.31783 0.00007 0.00028 0.00002 0.00031 2.31814 R9 2.74435 -0.00011 0.00021 -0.00026 -0.00005 2.74430 R10 2.06654 0.00000 -0.00026 -0.00005 -0.00030 2.06624 R11 2.08457 0.00002 0.00013 0.00023 0.00036 2.08493 R12 2.57551 0.00006 0.00011 0.00037 0.00049 2.57601 R13 2.75176 -0.00006 -0.00017 -0.00007 -0.00023 2.75152 R14 2.31630 -0.00001 -0.00010 -0.00001 -0.00011 2.31619 R15 2.07545 0.00001 0.00004 0.00005 0.00009 2.07554 R16 2.07145 0.00001 -0.00004 -0.00007 -0.00012 2.07133 R17 2.05890 0.00001 0.00001 0.00013 0.00014 2.05904 R18 2.82488 -0.00002 -0.00010 -0.00015 -0.00025 2.82463 R19 2.90231 -0.00013 -0.00002 0.00016 0.00014 2.90246 R20 2.07264 -0.00001 -0.00026 -0.00007 -0.00033 2.07231 R21 2.58392 -0.00003 0.00018 0.00010 0.00028 2.58420 R22 2.61217 0.00006 -0.00016 0.00005 -0.00010 2.61207 R23 2.82531 0.00003 0.00048 -0.00009 0.00044 2.82575 R24 2.71981 0.00002 -0.00005 0.00002 -0.00006 2.71975 R25 2.07476 0.00007 0.00009 0.00003 0.00012 2.07488 R26 2.06515 0.00003 -0.00007 0.00013 0.00006 2.06521 R27 2.69270 -0.00001 0.00008 0.00003 0.00013 2.69283 R28 2.65517 -0.00007 -0.00003 -0.00007 -0.00011 2.65506 R29 2.61509 -0.00002 -0.00008 -0.00020 -0.00024 2.61485 R30 2.64113 0.00000 0.00010 0.00012 0.00022 2.64136 R31 1.90580 0.00006 0.00003 0.00000 0.00004 1.90583 R32 2.62863 -0.00002 -0.00010 0.00000 -0.00011 2.62852 R33 2.05410 0.00000 -0.00002 0.00002 0.00000 2.05410 R34 2.66348 0.00001 0.00007 0.00002 0.00009 2.66358 R35 2.05320 0.00001 -0.00001 0.00005 0.00004 2.05324 R36 2.62594 -0.00002 -0.00006 -0.00001 -0.00007 2.62587 R37 2.05324 0.00000 -0.00001 0.00002 0.00000 2.05324 R38 2.05420 0.00000 -0.00003 0.00003 0.00000 2.05421 R39 2.64379 -0.00016 -0.00014 -0.00006 -0.00020 2.64359 R40 2.66647 0.00001 0.00040 0.00021 0.00061 2.66708 R41 2.65466 0.00003 0.00011 0.00018 0.00029 2.65495 R42 2.05128 0.00000 -0.00009 -0.00001 -0.00009 2.05119 R43 2.61052 -0.00004 -0.00015 -0.00015 -0.00030 2.61023 R44 2.04960 0.00000 -0.00001 0.00005 0.00004 2.04963 R45 2.63027 0.00004 0.00014 0.00019 0.00033 2.63060 R46 2.59729 0.00000 -0.00010 0.00000 -0.00009 2.59720 R47 2.60756 -0.00003 -0.00009 -0.00014 -0.00023 2.60733 R48 2.60206 0.00000 0.00005 0.00004 0.00008 2.60215 R49 2.04708 0.00004 -0.00013 0.00010 -0.00003 2.04705 R50 2.70353 0.00000 -0.00014 -0.00004 -0.00017 2.70336 R51 2.70834 -0.00001 0.00000 -0.00006 -0.00006 2.70828 R52 2.06703 0.00000 -0.00002 0.00002 0.00000 2.06704 R53 2.07752 0.00001 0.00000 0.00008 0.00008 2.07761 A1 1.95307 -0.00003 -0.00145 -0.00028 -0.00174 1.95133 A2 1.97465 0.00001 0.00012 0.00011 0.00014 1.97480 A3 1.89040 -0.00001 -0.00064 0.00073 0.00010 1.89049 A4 1.91440 0.00002 0.00211 -0.00024 0.00197 1.91636 A5 1.86105 0.00001 0.00013 0.00004 0.00016 1.86121 A6 1.86441 0.00000 -0.00026 -0.00036 -0.00060 1.86381 A7 2.07122 0.00002 -0.00062 -0.00055 -0.00121 2.07000 A8 2.14261 -0.00002 0.00101 0.00011 0.00087 2.14348 A9 2.00341 -0.00001 0.00223 0.00039 0.00280 2.00622 A10 2.03620 0.00001 -0.00171 -0.00044 -0.00229 2.03391 A11 2.16452 0.00007 0.00096 0.00045 0.00148 2.16600 A12 2.08242 -0.00008 0.00074 -0.00002 0.00079 2.08322 A13 2.00489 0.00003 -0.00176 -0.00036 -0.00221 2.00268 A14 1.85155 0.00000 0.00033 0.00006 0.00043 1.85197 A15 1.88818 -0.00002 0.00073 0.00024 0.00099 1.88917 A16 1.90419 -0.00003 0.00010 -0.00014 -0.00001 1.90417 A17 1.94696 0.00002 0.00027 0.00060 0.00088 1.94784 A18 1.86043 -0.00001 0.00048 -0.00044 0.00004 1.86047 A19 2.11966 -0.00001 -0.00165 -0.00063 -0.00235 2.11731 A20 2.05430 0.00004 0.00121 0.00044 0.00169 2.05599 A21 2.09552 -0.00003 0.00020 0.00010 0.00034 2.09586 A22 2.01934 -0.00002 -0.00202 -0.00067 -0.00277 2.01657 A23 2.10505 0.00005 0.00164 0.00000 0.00169 2.10674 A24 2.15837 -0.00003 0.00035 0.00068 0.00107 2.15944 A25 1.93641 0.00000 0.00029 0.00017 0.00045 1.93686 A26 1.92210 0.00002 0.00022 -0.00044 -0.00022 1.92189 A27 1.88624 -0.00003 -0.00041 0.00054 0.00012 1.88636 A28 1.89584 0.00000 0.00018 -0.00002 0.00015 1.89599 A29 1.90570 0.00001 -0.00021 -0.00027 -0.00048 1.90522 A30 1.91755 0.00000 -0.00006 0.00003 -0.00004 1.91751 A31 1.90829 0.00003 -0.00104 -0.00026 -0.00150 1.90679 A32 1.95146 0.00000 -0.00091 0.00025 -0.00060 1.95086 A33 1.85163 -0.00003 -0.00166 -0.00069 -0.00228 1.84934 A34 1.96068 -0.00007 0.00208 0.00044 0.00262 1.96330 A35 1.91908 0.00002 0.00065 -0.00013 0.00054 1.91962 A36 1.86909 0.00006 0.00075 0.00032 0.00102 1.87011 A37 2.19871 -0.00002 -0.00158 -0.00052 -0.00225 2.19647 A38 2.16369 0.00005 0.00187 0.00030 0.00226 2.16596 A39 1.91972 -0.00003 -0.00034 0.00026 -0.00003 1.91969 A40 2.09795 0.00001 -0.00135 0.00032 -0.00110 2.09685 A41 1.86992 0.00001 0.00017 -0.00016 0.00001 1.86993 A42 2.31531 -0.00002 0.00117 -0.00016 0.00110 2.31641 A43 1.90387 -0.00002 -0.00111 -0.00058 -0.00178 1.90210 A44 1.90990 0.00001 -0.00002 0.00022 0.00022 1.91012 A45 1.87491 -0.00001 0.00026 -0.00033 -0.00003 1.87488 A46 1.96111 0.00001 -0.00004 0.00037 0.00033 1.96144 A47 1.96328 0.00000 0.00032 0.00020 0.00056 1.96384 A48 1.84802 0.00001 0.00066 0.00012 0.00076 1.84878 A49 1.85982 0.00002 -0.00001 -0.00011 -0.00013 1.85969 A50 2.34817 -0.00004 0.00007 -0.00023 -0.00015 2.34802 A51 2.07520 0.00002 -0.00007 0.00033 0.00028 2.07548 A52 1.87638 -0.00002 -0.00020 0.00032 0.00016 1.87654 A53 2.13239 -0.00001 0.00004 -0.00028 -0.00026 2.13213 A54 2.27437 0.00003 0.00017 -0.00005 0.00010 2.27447 A55 1.89885 0.00003 0.00041 -0.00032 0.00001 1.89887 A56 2.18715 0.00001 0.00082 0.00034 0.00103 2.18818 A57 2.19190 -0.00004 0.00034 -0.00018 0.00004 2.19193 A58 2.05149 -0.00002 -0.00003 -0.00001 -0.00004 2.05145 A59 2.11749 0.00000 -0.00008 0.00010 0.00002 2.11750 A60 2.11421 0.00002 0.00011 -0.00008 0.00002 2.11423 A61 2.11603 0.00001 0.00001 0.00018 0.00018 2.11621 A62 2.08232 0.00000 -0.00001 -0.00013 -0.00014 2.08218 A63 2.08484 -0.00001 0.00001 -0.00005 -0.00004 2.08480 A64 2.11360 0.00000 0.00002 -0.00009 -0.00008 2.11353 A65 2.08170 -0.00001 -0.00005 0.00001 -0.00004 2.08167 A66 2.08788 0.00001 0.00003 0.00009 0.00011 2.08799 A67 2.07765 -0.00001 0.00004 -0.00012 -0.00008 2.07757 A68 2.10254 -0.00001 -0.00008 0.00005 -0.00003 2.10250 A69 2.10299 0.00002 0.00004 0.00008 0.00012 2.10311 A70 2.10743 -0.00014 0.00023 0.00012 0.00034 2.10777 A71 2.07788 0.00009 -0.00015 -0.00011 -0.00027 2.07762 A72 2.09784 0.00005 -0.00004 -0.00001 -0.00005 2.09779 A73 2.12756 0.00001 0.00010 0.00008 0.00018 2.12774 A74 2.08355 -0.00010 -0.00023 -0.00025 -0.00048 2.08307 A75 2.07200 0.00009 0.00012 0.00017 0.00029 2.07229 A76 2.03947 -0.00001 0.00001 -0.00008 -0.00007 2.03940 A77 2.12424 0.00000 -0.00010 0.00000 -0.00010 2.12414 A78 2.11944 0.00001 0.00009 0.00008 0.00017 2.11961 A79 2.12248 -0.00001 -0.00010 0.00000 -0.00011 2.12237 A80 2.24450 0.00000 0.00000 0.00011 0.00011 2.24461 A81 1.91597 0.00000 0.00009 -0.00012 -0.00003 1.91595 A82 2.13282 0.00000 0.00022 0.00012 0.00033 2.13315 A83 1.91231 -0.00001 -0.00014 -0.00012 -0.00027 1.91205 A84 2.23788 0.00001 -0.00008 0.00000 -0.00009 2.23780 A85 2.04618 -0.00004 -0.00019 -0.00011 -0.00029 2.04589 A86 2.11412 0.00002 -0.00025 -0.00004 -0.00028 2.11384 A87 2.12223 0.00002 0.00043 0.00016 0.00059 2.12283 A88 1.84225 0.00000 0.00005 -0.00002 0.00003 1.84229 A89 1.88639 0.00001 0.00007 -0.00019 -0.00012 1.88627 A90 1.91062 0.00000 0.00002 0.00005 0.00006 1.91068 A91 1.91233 0.00000 0.00012 -0.00005 0.00007 1.91240 A92 1.90873 -0.00001 -0.00007 0.00018 0.00011 1.90884 A93 1.90943 -0.00001 -0.00008 -0.00005 -0.00014 1.90930 A94 1.93566 0.00000 -0.00005 0.00006 0.00001 1.93567 A95 1.84095 0.00000 -0.00005 0.00002 -0.00004 1.84091 D1 0.79875 -0.00001 0.00492 0.00220 0.00710 0.80585 D2 -2.74518 -0.00003 0.01282 0.00213 0.01495 -2.73023 D3 2.97200 0.00000 0.00669 0.00175 0.00846 2.98046 D4 -0.57192 -0.00002 0.01459 0.00168 0.01630 -0.55562 D5 -1.24776 0.00000 0.00601 0.00186 0.00786 -1.23990 D6 1.49151 -0.00002 0.01391 0.00178 0.01570 1.50721 D7 -0.58483 0.00001 -0.00874 -0.00209 -0.01082 -0.59565 D8 2.58693 0.00000 -0.00774 -0.00262 -0.01036 2.57657 D9 -2.79126 0.00000 -0.00944 -0.00186 -0.01121 -2.80247 D10 0.38050 0.00000 -0.00843 -0.00238 -0.01075 0.36975 D11 1.47923 -0.00001 -0.01025 -0.00134 -0.01158 1.46765 D12 -1.63220 -0.00001 -0.00925 -0.00186 -0.01112 -1.64332 D13 0.84996 0.00002 0.00188 0.00041 0.00224 0.85221 D14 -1.30194 0.00002 0.00267 0.00018 0.00285 -1.29909 D15 2.98264 0.00000 0.00177 0.00011 0.00186 2.98450 D16 3.04410 0.00001 0.00171 -0.00006 0.00159 3.04569 D17 0.89220 0.00000 0.00250 -0.00028 0.00219 0.89439 D18 -1.10641 -0.00001 0.00160 -0.00036 0.00120 -1.10521 D19 -1.22852 0.00003 0.00277 -0.00032 0.00244 -1.22608 D20 2.90276 0.00002 0.00356 -0.00054 0.00304 2.90580 D21 0.90415 0.00001 0.00266 -0.00062 0.00205 0.90621 D22 -0.31074 -0.00001 0.00687 0.00050 0.00739 -0.30336 D23 2.82026 -0.00002 0.00632 -0.00014 0.00618 2.82644 D24 -3.08118 0.00002 -0.00019 0.00061 0.00049 -3.08069 D25 0.04982 0.00000 -0.00074 -0.00003 -0.00072 0.04910 D26 -0.03880 0.00000 -0.02145 -0.00290 -0.02439 -0.06319 D27 2.14375 -0.00006 -0.02018 -0.00233 -0.02254 2.12120 D28 -2.10758 -0.00002 -0.02074 -0.00223 -0.02298 -2.13057 D29 2.71471 -0.00001 -0.01445 -0.00316 -0.01764 2.69707 D30 -1.38593 -0.00008 -0.01318 -0.00260 -0.01579 -1.40172 D31 0.64593 -0.00003 -0.01374 -0.00250 -0.01623 0.62969 D32 -0.38052 -0.00003 -0.01446 -0.00305 -0.01750 -0.39802 D33 -2.48544 -0.00002 -0.01375 -0.00269 -0.01644 -2.50188 D34 1.80713 0.00000 -0.01481 -0.00233 -0.01715 1.78998 D35 2.77114 -0.00001 -0.01394 -0.00244 -0.01635 2.75478 D36 0.66622 0.00000 -0.01323 -0.00209 -0.01530 0.65093 D37 -1.32439 0.00001 -0.01428 -0.00172 -0.01601 -1.34040 D38 0.59351 0.00000 0.01057 0.00314 0.01368 0.60719 D39 -2.72520 0.00000 0.00912 0.00259 0.01170 -2.71350 D40 2.66924 0.00001 0.00991 0.00288 0.01278 2.68201 D41 -0.64948 0.00001 0.00847 0.00233 0.01080 -0.63868 D42 -1.56318 -0.00001 0.01073 0.00261 0.01334 -1.54984 D43 1.40129 -0.00001 0.00929 0.00206 0.01136 1.41265 D44 -0.09140 0.00000 0.00109 -0.00053 0.00057 -0.09083 D45 3.01900 0.00001 0.00007 0.00000 0.00010 3.01910 D46 -3.05175 0.00000 0.00247 0.00001 0.00247 -3.04929 D47 0.05864 0.00000 0.00145 0.00053 0.00200 0.06064 D48 -1.05449 0.00000 -0.00278 -0.00071 -0.00348 -1.05797 D49 1.04511 0.00001 -0.00223 -0.00092 -0.00314 1.04197 D50 3.13990 0.00000 -0.00243 -0.00081 -0.00324 3.13667 D51 1.91254 0.00000 -0.00440 -0.00133 -0.00572 1.90682 D52 -2.27104 0.00001 -0.00385 -0.00154 -0.00538 -2.27643 D53 -0.17625 0.00000 -0.00405 -0.00143 -0.00548 -0.18173 D54 0.38104 0.00000 0.01431 0.00196 0.01623 0.39727 D55 -2.81496 0.00000 0.01287 0.00301 0.01587 -2.79909 D56 -1.79614 0.00003 0.01478 0.00150 0.01626 -1.77988 D57 1.29104 0.00003 0.01334 0.00256 0.01590 1.30694 D58 2.40733 -0.00002 0.01208 0.00090 0.01292 2.42025 D59 -0.78867 -0.00001 0.01064 0.00196 0.01255 -0.77612 D60 -1.38765 -0.00001 -0.02333 -0.00524 -0.02849 -1.41614 D61 1.76241 -0.00001 -0.02689 -0.00514 -0.03195 1.73046 D62 0.76555 -0.00003 -0.02382 -0.00505 -0.02895 0.73660 D63 -2.36757 -0.00002 -0.02738 -0.00495 -0.03241 -2.39998 D64 2.87429 0.00000 -0.02128 -0.00473 -0.02602 2.84827 D65 -0.25883 0.00000 -0.02485 -0.00463 -0.02948 -0.28832 D66 -0.05209 0.00002 0.00056 0.00012 0.00069 -0.05141 D67 3.09079 0.00002 0.00037 0.00017 0.00056 3.09135 D68 3.13751 0.00001 0.00177 -0.00081 0.00093 3.13845 D69 -0.00279 0.00001 0.00158 -0.00076 0.00081 -0.00198 D70 -3.08521 -0.00001 -0.00100 -0.00021 -0.00121 -3.08641 D71 -0.04904 -0.00001 0.01200 -0.00182 0.01019 -0.03885 D72 0.00954 -0.00001 -0.00228 0.00068 -0.00160 0.00794 D73 3.04570 0.00000 0.01072 -0.00094 0.00980 3.05550 D74 -0.57971 -0.00001 -0.00903 -0.00135 -0.01035 -0.59007 D75 1.54140 0.00000 -0.00986 -0.00123 -0.01109 1.53030 D76 -2.65820 0.00002 -0.00882 -0.00067 -0.00948 -2.66768 D77 2.56020 -0.00001 -0.00879 -0.00141 -0.01019 2.55001 D78 -1.60188 0.00000 -0.00962 -0.00130 -0.01093 -1.61281 D79 0.48171 0.00002 -0.00858 -0.00074 -0.00932 0.47240 D80 -0.00473 0.00000 -0.00031 0.00056 0.00025 -0.00448 D81 3.13428 -0.00001 -0.00034 -0.00004 -0.00037 3.13391 D82 3.13838 0.00000 -0.00053 0.00062 0.00011 3.13849 D83 -0.00579 -0.00001 -0.00055 0.00002 -0.00052 -0.00631 D84 0.01041 0.00000 -0.00105 -0.00015 -0.00120 0.00921 D85 -3.14059 0.00000 -0.00050 -0.00039 -0.00088 -3.14147 D86 -3.12907 0.00000 -0.00103 0.00033 -0.00069 -3.12977 D87 0.00311 0.00000 -0.00047 0.00010 -0.00037 0.00274 D88 3.14070 0.00001 0.00062 0.00048 0.00111 -3.14138 D89 0.00270 0.00001 0.00039 0.00046 0.00086 0.00356 D90 -0.00372 0.00000 0.00059 -0.00017 0.00042 -0.00330 D91 3.14147 0.00000 0.00036 -0.00019 0.00017 -3.14155 D92 -0.01230 0.00001 0.00202 -0.00030 0.00171 -0.01058 D93 -3.04810 0.00000 -0.01107 0.00128 -0.00979 -3.05789 D94 3.13974 0.00001 0.00141 -0.00004 0.00136 3.14110 D95 0.10394 0.00000 -0.01169 0.00154 -0.01014 0.09379 D96 0.00010 0.00000 0.00000 0.00001 0.00002 0.00012 D97 3.14125 0.00000 0.00003 0.00009 0.00012 3.14137 D98 3.12993 0.00000 0.00069 -0.00027 0.00042 3.13035 D99 -0.01211 0.00000 0.00072 -0.00020 0.00052 -0.01159 D100 -0.00267 0.00000 0.00034 -0.00006 0.00028 -0.00238 D101 3.13947 0.00000 0.00016 -0.00003 0.00012 3.13959 D102 3.13937 0.00000 0.00031 -0.00013 0.00018 3.13955 D103 -0.00168 0.00000 0.00013 -0.00010 0.00002 -0.00166 D104 0.00204 0.00000 -0.00022 -0.00001 -0.00023 0.00181 D105 -3.14066 0.00000 -0.00031 0.00006 -0.00025 -3.14091 D106 -3.14010 0.00000 -0.00003 -0.00004 -0.00007 -3.14017 D107 0.00038 0.00000 -0.00012 0.00003 -0.00009 0.00030 D108 0.00127 0.00000 -0.00026 0.00013 -0.00013 0.00114 D109 3.13927 0.00000 -0.00003 0.00015 0.00012 3.13938 D110 -3.13921 0.00000 -0.00017 0.00006 -0.00012 -3.13933 D111 -0.00121 0.00000 0.00006 0.00007 0.00013 -0.00108 D112 -3.14048 0.00000 -0.00402 -0.00028 -0.00430 3.13840 D113 -0.01242 0.00000 -0.00437 -0.00047 -0.00485 -0.01727 D114 -0.00745 -0.00001 -0.00042 -0.00038 -0.00080 -0.00826 D115 3.12061 0.00000 -0.00077 -0.00058 -0.00135 3.11926 D116 3.13599 0.00001 0.00452 0.00050 0.00502 3.14101 D117 -0.04363 0.00000 0.00458 0.00088 0.00546 -0.03816 D118 0.00281 0.00001 0.00097 0.00060 0.00158 0.00439 D119 3.10638 0.00001 0.00104 0.00098 0.00202 3.10841 D120 0.00601 -0.00001 -0.00046 -0.00013 -0.00059 0.00542 D121 3.13846 0.00000 -0.00014 0.00007 -0.00006 3.13840 D122 -3.12214 -0.00001 -0.00011 0.00007 -0.00004 -3.12219 D123 0.01031 0.00000 0.00022 0.00027 0.00048 0.01079 D124 -0.00019 0.00001 0.00077 0.00041 0.00118 0.00099 D125 3.11543 0.00001 0.00025 -0.00013 0.00013 3.11555 D126 -3.13267 0.00000 0.00045 0.00021 0.00066 -3.13201 D127 -0.01705 0.00000 -0.00007 -0.00033 -0.00040 -0.01745 D128 -0.00435 0.00000 -0.00021 -0.00018 -0.00039 -0.00474 D129 3.11865 0.00000 -0.00063 -0.00059 -0.00123 3.11742 D130 -3.12437 0.00000 0.00022 0.00026 0.00049 -3.12388 D131 -0.00137 0.00000 -0.00020 -0.00015 -0.00036 -0.00173 D132 3.03488 0.00000 0.00069 -0.00045 0.00023 3.03511 D133 -0.13022 -0.00001 0.00021 -0.00094 -0.00072 -0.13095 D134 0.00294 -0.00001 -0.00068 -0.00034 -0.00102 0.00193 D135 -3.10044 0.00000 -0.00073 -0.00072 -0.00144 -3.10188 D136 -3.11635 -0.00001 -0.00017 0.00016 0.00000 -3.11635 D137 0.06345 0.00000 -0.00022 -0.00021 -0.00043 0.06302 D138 0.13263 0.00001 0.00011 0.00118 0.00128 0.13391 D139 -3.02899 0.00001 -0.00035 0.00073 0.00038 -3.02861 D140 -0.21217 -0.00002 0.00001 -0.00174 -0.00173 -0.21391 D141 -2.28973 -0.00001 0.00004 -0.00187 -0.00183 -2.29156 D142 1.86721 -0.00001 0.00001 -0.00195 -0.00193 1.86528 D143 0.21128 0.00002 -0.00014 0.00165 0.00152 0.21280 D144 2.29003 0.00001 -0.00011 0.00170 0.00159 2.29162 D145 -1.86993 0.00001 -0.00027 0.00186 0.00158 -1.86835 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.150053 0.001800 NO RMS Displacement 0.031243 0.001200 NO Predicted change in Energy=-4.465725D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.396663 -0.570925 0.186160 2 7 0 -0.070823 0.170661 1.385217 3 6 0 0.370413 1.449375 1.576574 4 6 0 1.604632 1.869567 0.785960 5 7 0 2.448530 0.771979 0.347682 6 6 0 1.916340 -0.428585 -0.017880 7 8 0 2.569906 -1.341049 -0.510364 8 6 0 3.853371 1.056049 0.091193 9 1 0 3.964119 1.805183 -0.704330 10 1 0 4.333012 1.436993 1.000186 11 1 0 4.334285 0.129409 -0.220700 12 1 0 2.181058 2.522037 1.447437 13 1 0 1.275396 2.492814 -0.062824 14 8 0 -0.169605 2.258742 2.323642 15 6 0 -1.330708 -0.178609 2.115166 16 6 0 -2.027764 -1.286238 1.393027 17 6 0 -1.441463 -2.179613 0.539683 18 6 0 0.011460 -2.058220 0.207619 19 1 0 0.650106 -2.590842 0.924559 20 1 0 0.252453 -2.472856 -0.774391 21 6 0 -2.462860 -3.106528 0.128638 22 6 0 -3.661365 -2.709077 0.789090 23 7 0 -3.367379 -1.589776 1.547650 24 1 0 -4.002340 -1.124878 2.178375 25 6 0 -4.867382 -3.394727 0.618507 26 6 0 -4.866049 -4.497082 -0.229762 27 6 0 -3.692829 -4.906209 -0.895248 28 6 0 -2.495315 -4.222346 -0.724544 29 1 0 -1.595791 -4.547578 -1.241008 30 1 0 -3.728451 -5.771710 -1.551131 31 1 0 -5.787607 -5.052237 -0.381671 32 1 0 -5.773667 -3.079706 1.129331 33 6 0 -1.060382 -0.516691 3.588820 34 6 0 -0.604655 -1.786211 3.959814 35 6 0 -0.346134 -2.120179 5.299773 36 6 0 -0.569382 -1.135494 6.242359 37 6 0 -1.029922 0.127901 5.882436 38 6 0 -1.284172 0.472097 4.570734 39 1 0 -1.607674 1.469167 4.297532 40 8 0 -1.194095 0.897698 7.012293 41 6 0 -0.644522 0.126916 8.084842 42 8 0 -0.425109 -1.206410 7.607306 43 1 0 -1.354079 0.102057 8.916932 44 1 0 0.313809 0.564380 8.399412 45 1 0 0.004354 -3.106477 5.583977 46 1 0 -0.457079 -2.542823 3.195653 47 1 0 -1.949246 0.726782 2.099326 48 1 0 -0.084261 -0.129963 -0.703628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.485338 0.000000 3 C 2.452662 1.366169 0.000000 4 C 2.788360 2.460192 1.524771 0.000000 5 N 2.457567 2.790198 2.507511 1.452223 0.000000 6 C 1.539906 2.505313 2.908420 2.454551 1.363163 7 O 2.408572 3.584960 4.120624 3.594477 2.283826 8 C 3.821635 4.225838 3.806843 2.490249 1.456043 9 H 4.377854 4.828937 4.271281 2.791467 2.114533 10 H 4.493241 4.598435 4.004318 2.770752 2.102207 11 H 4.020058 4.688886 4.548053 3.390062 2.071721 12 H 3.786990 3.256349 2.108486 1.093405 2.084156 13 H 3.196976 3.049839 2.143684 1.103297 2.122742 14 O 3.591170 2.291393 1.226705 2.379883 3.601322 15 C 2.618929 1.497373 2.415415 3.818120 4.279049 16 C 2.801080 2.439720 3.642599 4.849942 5.036488 17 C 2.468110 2.849100 4.186597 5.072988 4.886799 18 C 1.536518 2.522185 3.782342 4.277872 3.737506 19 H 2.165533 2.890993 4.102037 4.563505 3.856900 20 H 2.135603 3.428789 4.574369 4.808298 4.075630 21 C 3.822233 4.247446 5.556997 6.460502 6.261993 22 C 4.626318 4.641147 5.845348 6.978160 7.045808 23 N 4.130342 3.740695 4.817506 6.104762 6.390822 24 H 4.860763 4.214777 5.109787 6.507201 6.968732 25 C 5.989237 6.025513 7.198453 8.344328 8.423619 26 C 6.579045 6.884052 8.126730 9.134310 9.033245 27 C 6.057068 6.640335 7.938091 8.763601 8.455943 28 C 4.746135 5.443139 6.758400 7.496839 7.108766 29 H 4.671237 5.611093 6.911453 7.451917 6.868635 30 H 6.861699 7.570479 8.872841 9.606919 9.196763 31 H 7.658315 7.942429 9.166619 10.194113 10.113723 32 H 6.727298 6.569079 7.646067 8.891148 9.113231 33 C 3.701894 2.511483 3.156221 4.544509 4.947536 34 C 4.089013 3.277633 4.135168 5.321562 5.377153 35 C 5.394532 4.543951 5.207435 6.332304 6.379493 36 C 6.158696 5.054348 5.416117 6.597654 6.891550 37 C 5.913634 4.598552 4.716745 5.995694 6.568711 38 C 4.810155 3.422075 3.557769 4.962119 5.644215 39 H 5.008265 3.539719 3.364051 4.776021 5.704400 40 O 7.161247 5.783970 5.683228 6.895262 7.596155 41 C 7.997514 6.724286 6.718374 7.833850 8.357435 42 O 7.493501 6.382494 6.637453 7.753209 8.054437 43 H 8.929971 7.640562 7.659635 8.831239 9.398972 44 H 8.291761 7.035758 6.880229 7.831628 8.332496 45 H 5.976568 5.326807 6.078575 7.095272 6.959540 46 H 3.697879 3.284793 4.386777 5.433826 5.247991 47 H 3.293560 2.085113 2.485202 3.957390 4.733998 48 H 1.103385 2.110410 2.810758 3.011537 2.886830 6 7 8 9 10 6 C 0.000000 7 O 1.225675 0.000000 8 C 2.442974 2.784822 0.000000 9 H 3.107142 3.446770 1.098328 0.000000 10 H 3.218251 3.620473 1.096103 1.782420 0.000000 11 H 2.489769 2.314992 1.089596 1.783014 1.788950 12 H 3.305056 4.348289 2.604831 2.885011 2.451174 13 H 2.991220 4.071185 2.955329 2.848438 3.404961 14 O 4.129845 5.338071 4.755485 5.144124 4.764490 15 C 3.893031 4.843497 5.700484 6.318243 5.994253 16 C 4.275767 4.976391 6.462881 7.061052 6.930352 17 C 3.827770 4.230469 6.221408 6.829824 6.829090 18 C 2.516968 2.752358 4.946969 5.601878 5.614310 19 H 2.677106 2.703075 4.924958 5.741167 5.458293 20 H 2.742239 2.592544 5.115566 5.664185 5.923429 21 C 5.135197 5.371589 7.564604 8.131716 8.221135 22 C 6.079691 6.510670 8.434127 8.986482 9.008025 23 N 5.631779 6.288770 7.826933 8.387373 8.291988 24 H 6.351310 7.104257 8.415757 8.964358 8.799398 25 C 7.431142 7.797768 9.805050 10.333653 10.398963 26 C 7.911913 8.082865 10.342560 10.858896 11.015840 27 C 7.230606 7.216671 9.667819 10.183717 10.403989 28 C 5.861288 5.831313 8.296547 8.834920 9.034869 29 H 5.549524 5.307419 7.928982 8.459208 8.717152 30 H 7.922343 7.770666 10.334387 10.830606 11.111337 31 H 8.992292 9.145354 11.422925 11.925791 12.101511 32 H 8.214667 8.679098 10.529106 11.047577 11.070782 33 C 4.677277 5.537316 6.233127 7.004845 6.293378 34 C 4.901083 5.500773 6.551234 7.451581 6.597651 35 C 6.021438 6.547368 7.406320 8.368752 7.282467 36 C 6.772675 7.449608 7.886726 8.800950 7.624404 37 C 6.618449 7.482277 7.631939 8.434406 7.369609 38 C 5.666558 6.630156 6.841172 7.559629 6.725518 39 H 5.885823 6.961706 6.905575 7.495093 6.794503 40 O 7.801100 8.704600 8.567591 9.326145 8.184448 41 C 8.515908 9.293279 9.219151 10.065073 8.756969 42 O 8.014415 8.653601 8.939578 9.870072 8.560452 43 H 9.529328 10.312813 10.291808 11.124413 9.838696 44 H 8.625827 9.386413 9.044155 9.886480 8.465459 45 H 6.496738 6.843960 7.893810 8.907691 7.771200 46 H 4.519946 4.933706 6.416349 7.325436 6.603331 47 H 4.556335 5.613300 6.149095 6.632596 6.417107 48 H 2.135845 2.923813 4.188474 4.487112 4.987047 11 12 13 14 15 11 H 0.000000 12 H 3.625429 0.000000 13 H 3.868774 1.761239 0.000000 14 O 5.593994 2.522435 2.799649 0.000000 15 C 6.135413 4.480162 4.321101 2.707823 0.000000 16 C 6.714450 5.676275 5.226050 4.109219 1.494729 17 C 6.266501 6.004348 5.438374 4.949659 2.549202 18 C 4.863742 5.217572 4.731023 4.811081 2.995511 19 H 4.720652 5.362718 5.216269 5.113495 3.340664 20 H 4.872341 5.796982 5.119631 5.671328 4.014911 21 C 7.536213 7.415251 6.735269 6.234034 3.714939 22 C 8.544419 7.869681 7.221982 6.263103 3.686964 23 N 8.086921 6.906678 6.388781 5.063497 2.541947 24 H 8.765165 7.215863 6.779761 5.114669 2.834967 25 C 9.889109 9.239899 8.535869 7.545747 5.009138 26 C 10.298089 10.086761 9.306119 8.614965 6.053638 27 C 9.499843 9.755488 8.951074 8.608768 6.082138 28 C 8.113881 8.489562 7.729780 7.530263 5.076620 29 H 7.621092 8.454098 7.694085 7.814520 5.515620 30 H 10.079731 10.616023 9.775270 9.600386 7.104484 31 H 11.372250 11.145173 10.339994 9.608906 7.060481 32 H 10.690730 9.734392 9.064409 7.831406 5.397048 33 C 6.635686 4.932172 5.277071 3.177607 1.535914 34 C 6.748291 5.712551 6.166543 4.384971 2.552305 35 C 7.579089 6.540441 7.257169 5.297497 3.857564 36 C 8.210790 6.628253 7.504875 5.199712 4.304529 37 C 8.125453 5.975910 6.800986 4.236230 3.791668 38 C 7.392046 5.095592 5.666087 3.079575 2.540747 39 H 7.583947 4.856549 5.326598 2.566654 2.748563 40 O 9.136162 6.708038 7.661596 4.988534 5.015870 41 C 9.683520 7.601030 8.698736 6.161303 6.016745 42 O 9.258181 7.657507 8.683712 6.323738 5.660396 43 H 10.763575 8.610857 9.657426 7.037453 6.807594 44 H 9.521542 7.459826 8.732293 6.326100 6.538212 45 H 7.931805 7.316364 8.053196 6.280575 4.731538 46 H 6.462930 5.972339 6.243138 4.888565 2.742295 47 H 6.724741 4.550529 4.265217 2.358885 1.096619 48 H 4.452420 4.097787 3.022954 3.857144 3.082466 16 17 18 19 20 16 C 0.000000 17 C 1.367502 0.000000 18 C 2.481851 1.495323 0.000000 19 H 3.015368 2.166080 1.097979 0.000000 20 H 3.362314 2.163825 1.092861 1.748851 0.000000 21 C 2.258637 1.439229 2.688392 3.254225 2.930858 22 C 2.248969 2.295757 3.775099 4.315220 4.221167 23 N 1.382249 2.252344 3.664925 4.186952 4.390318 24 H 2.131141 3.218053 4.567888 5.036503 5.351555 25 C 3.620640 3.635881 5.075252 5.584136 5.385417 26 C 4.582447 4.206007 5.470781 5.949300 5.531109 27 C 4.594870 3.816019 4.800950 5.247257 4.636924 28 C 3.650129 2.623287 3.440392 3.908327 3.257826 29 H 4.214390 2.966806 3.298285 3.682737 2.817482 30 H 5.628487 4.743942 5.556092 5.951364 5.228132 31 H 5.609699 5.290541 6.552907 7.014902 6.579496 32 H 4.161473 4.463837 5.946486 6.445602 6.348744 33 C 2.519830 3.493962 3.867516 3.784992 4.958602 34 C 2.977182 3.542924 3.812159 3.381514 4.859920 35 C 4.334283 4.884848 5.105071 4.511820 6.113768 36 C 5.066126 5.862698 6.132446 5.646609 7.190184 37 C 4.811473 5.834295 6.169858 5.898695 7.260976 38 C 3.707087 4.827595 5.207489 5.139808 6.293197 39 H 4.025529 5.240481 5.638390 5.740923 6.687602 40 O 6.086110 7.171172 7.516276 7.254757 8.607299 41 C 6.977876 7.929982 8.200962 7.767363 9.276281 42 O 6.418110 7.206344 7.461336 6.908824 8.503871 43 H 7.680519 8.682854 9.076543 8.668708 10.155436 44 H 7.615589 8.507986 8.606679 8.120466 9.663708 45 H 5.000684 5.328636 5.477602 4.732130 6.394676 46 H 2.701022 2.855715 3.063122 2.527060 4.033557 47 H 2.134777 3.337283 3.896044 4.375310 4.831502 48 H 3.083851 2.754793 2.134879 3.040759 2.368023 21 22 23 24 25 21 C 0.000000 22 C 1.424984 0.000000 23 N 2.265455 1.383718 0.000000 24 H 3.240117 2.134494 1.008524 0.000000 25 C 2.470780 1.397745 2.524117 2.886815 0.000000 26 C 2.799537 2.384593 3.722585 4.232834 1.390953 27 C 2.408322 2.768641 4.131876 4.882768 2.440411 28 C 1.404999 2.437364 3.585218 4.504706 2.848761 29 H 2.168955 3.430450 4.434381 5.403567 3.935755 30 H 3.395076 3.854979 5.217413 5.964670 3.413875 31 H 3.885890 3.373720 4.644182 5.016489 2.143481 32 H 3.458837 2.171394 2.860963 2.838917 1.086983 33 C 4.543904 4.405697 3.261920 3.318790 5.621308 34 C 4.458035 4.499850 3.672841 3.892962 5.650000 35 C 5.673981 5.628839 4.846408 4.909338 6.631773 36 C 6.696852 6.463333 5.484109 5.319895 7.429983 37 C 6.754335 6.396492 5.215792 4.911700 7.405671 38 C 5.824781 5.483771 4.210713 3.957543 6.588764 39 H 6.248840 5.829625 4.473873 4.117562 6.915084 40 O 8.064013 7.604243 6.385375 5.945067 8.532201 41 C 8.778536 8.388813 7.286690 6.908565 9.272576 42 O 7.980811 7.695416 6.747099 6.502039 8.565385 43 H 9.421174 8.904373 7.824448 7.343487 9.666160 44 H 9.465261 9.188827 8.070822 7.757838 10.151934 45 H 5.987309 6.048667 5.473655 5.619472 6.962240 46 H 3.707762 4.010815 3.477651 3.951493 5.178628 47 H 4.340700 4.056254 2.771621 2.765879 5.262621 48 H 3.900044 4.655718 4.240067 4.964589 5.940115 26 27 28 29 30 26 C 0.000000 27 C 1.409504 0.000000 28 C 2.437348 1.389549 0.000000 29 H 3.423413 2.155396 1.087040 0.000000 30 H 2.159820 1.086529 2.145787 2.478491 0.000000 31 H 1.086528 2.161754 3.412545 4.308650 2.474955 32 H 2.163298 3.430003 3.935743 5.022729 4.314473 33 C 6.701357 6.804742 5.864813 6.313633 7.820034 34 C 6.562077 6.545444 5.608259 5.971269 7.484172 35 C 7.526956 7.572359 6.732792 7.087717 8.468096 36 C 8.464631 8.655613 7.859747 8.288342 9.602745 37 C 8.571191 8.852702 8.045136 8.539542 9.866377 38 C 7.782502 8.037709 7.179459 7.685739 9.079475 39 H 8.167590 8.482821 7.642151 8.177823 9.546458 40 O 9.748552 10.122164 9.368387 9.895927 11.146130 41 C 10.408424 10.736225 9.997339 10.475079 11.711379 42 O 9.590104 9.831578 9.099524 9.530297 10.753186 43 H 10.823494 11.261943 10.628309 11.174134 12.235977 44 H 11.265522 11.505268 10.679443 11.077743 12.469933 45 H 7.710653 7.673888 6.876842 7.156651 8.482162 46 H 5.915370 5.726354 4.726854 4.999967 6.607537 47 H 6.420369 6.613481 5.724185 6.253130 7.663016 48 H 6.493210 5.989241 4.749865 4.699875 6.769616 31 32 33 34 35 31 H 0.000000 32 H 2.484793 0.000000 33 C 7.660459 5.901966 0.000000 34 C 7.508556 6.033528 1.398929 0.000000 35 C 8.395559 6.911686 2.451262 1.404941 0.000000 36 C 9.297770 7.550338 2.768622 2.373750 1.381272 37 C 9.418516 7.442035 2.382666 2.746115 2.420935 38 C 8.679027 6.679381 1.411360 2.436169 2.851545 39 H 9.049613 6.934353 2.178401 3.423096 3.934384 40 O 10.543851 8.449939 3.706554 4.107120 3.572022 41 C 11.178407 9.217900 4.560853 4.547251 3.590972 42 O 10.361974 8.607001 4.126440 3.697648 2.483126 43 H 11.518981 9.502795 5.371953 5.357257 4.363270 44 H 12.078124 10.158288 5.118487 5.106749 4.153329 45 H 8.539423 7.295898 3.438213 2.179886 1.084619 46 H 6.892672 5.729227 2.150294 1.085442 2.149014 47 H 7.367864 5.482376 2.134221 3.403597 4.573622 48 H 7.540597 6.665588 4.418992 4.976109 6.330116 36 37 38 39 40 36 C 0.000000 37 C 1.392052 0.000000 38 C 2.426852 1.379738 0.000000 39 H 3.412428 2.155160 1.083254 0.000000 40 O 2.262064 1.376996 2.480013 2.804916 0.000000 41 C 2.234741 2.235872 3.588489 4.131950 1.430557 42 O 1.374381 2.263042 3.574374 4.417213 2.317897 43 H 3.049692 3.051870 4.362483 4.824122 2.070335 44 H 2.884870 2.886399 4.149800 4.619108 2.075807 45 H 2.155786 3.408813 3.936135 5.018974 4.416988 46 H 3.357917 3.831412 3.415359 4.316720 5.191062 47 H 4.747297 3.939002 2.571973 2.345190 4.973602 48 H 7.035139 6.658604 5.442532 5.467139 7.862777 41 42 43 44 45 41 C 0.000000 42 O 1.433158 0.000000 43 H 1.093830 2.071278 0.000000 44 H 1.099422 2.075844 1.806494 0.000000 45 H 4.138864 2.808657 4.821682 4.636554 0.000000 46 H 5.573761 4.609740 6.366556 6.109672 2.496942 47 H 6.155367 6.033081 6.871991 6.696185 5.536535 48 H 8.810056 8.387284 9.706773 9.138157 6.957117 46 47 48 46 H 0.000000 47 H 3.757501 0.000000 48 H 4.600574 3.474008 0.000000 Stoichiometry C22H19N3O4 Framework group C1[X(C22H19N3O4)] Deg. of freedom 138 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 1.071995 2.119261 -0.047522 2 7 0 -0.097819 1.432055 -0.652099 3 6 0 -1.010352 2.178816 -1.342063 4 6 0 -0.983386 3.683650 -1.097782 5 7 0 -0.389032 4.083879 0.165354 6 6 0 0.658477 3.397963 0.704298 7 8 0 1.272851 3.765446 1.699174 8 6 0 -0.788722 5.366004 0.727904 9 1 0 -0.536107 6.189970 0.047030 10 1 0 -1.870058 5.378532 0.906776 11 1 0 -0.256218 5.503317 1.668544 12 1 0 -2.025401 4.013921 -1.123485 13 1 0 -0.479476 4.163539 -1.953963 14 8 0 -1.820747 1.712877 -2.136397 15 6 0 -0.100604 -0.029125 -0.979316 16 6 0 1.247911 -0.602687 -0.684784 17 6 0 2.169057 -0.079866 0.180208 18 6 0 1.892003 1.211188 0.881928 19 1 0 1.347938 1.066325 1.824566 20 1 0 2.806115 1.750228 1.143041 21 6 0 3.287981 -0.984699 0.206073 22 6 0 2.965654 -2.054301 -0.678594 23 7 0 1.717677 -1.789807 -1.214573 24 1 0 1.197702 -2.404176 -1.822270 25 6 0 3.836529 -3.124952 -0.899895 26 6 0 5.049920 -3.118128 -0.219905 27 6 0 5.390404 -2.069062 0.657723 28 6 0 4.523144 -1.005420 0.875375 29 1 0 4.794754 -0.202473 1.555934 30 1 0 6.347200 -2.095970 1.171884 31 1 0 5.747763 -3.937427 -0.369257 32 1 0 3.576638 -3.933984 -1.577727 33 6 0 -1.228118 -0.774295 -0.249613 34 6 0 -1.078838 -1.169102 1.084121 35 6 0 -2.095703 -1.848376 1.775808 36 6 0 -3.255029 -2.117148 1.074639 37 6 0 -3.408770 -1.734414 -0.254905 38 6 0 -2.421169 -1.063181 -0.946113 39 1 0 -2.564766 -0.737886 -1.969345 40 8 0 -4.637886 -2.150978 -0.715192 41 6 0 -5.327576 -2.653017 0.433189 42 8 0 -4.378919 -2.784544 1.499346 43 1 0 -5.752992 -3.634099 0.203055 44 1 0 -6.113962 -1.944164 0.729593 45 1 0 -1.975255 -2.155517 2.809033 46 1 0 -0.147550 -0.958339 1.600324 47 1 0 -0.310370 -0.097160 -2.053533 48 1 0 1.747031 2.435395 -0.861060 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1807130 0.1384165 0.0901176 Standard basis: 6-31G(d) (6D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 888 primitive gaussians, 473 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2718.4673248290 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 473 RedAO= T EigKep= 3.45D-04 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-13362/179473/Gau-10091.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 -0.001265 0.001376 -0.009370 Ang= -1.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1314.94027057 A.U. after 12 cycles NFock= 12 Conv=0.70D-08 -V/T= 2.0093 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 -0.000064467 -0.000146220 -0.000069287 2 7 0.000034825 0.000048964 0.000058891 3 6 -0.000009660 0.000036425 -0.000075267 4 6 0.000027695 0.000049151 0.000027234 5 7 0.000113735 -0.000026964 -0.000137105 6 6 0.000058277 -0.000032786 -0.000022559 7 8 0.000054409 0.000107535 0.000050466 8 6 -0.000027499 0.000023283 -0.000005022 9 1 -0.000013343 0.000014583 0.000026135 10 1 0.000048826 -0.000001363 0.000012021 11 1 -0.000066867 -0.000021452 0.000024857 12 1 0.000005768 -0.000006815 0.000010482 13 1 -0.000014516 -0.000053097 0.000003565 14 8 -0.000063818 0.000019802 0.000077718 15 6 -0.000015140 0.000072898 -0.000005965 16 6 0.000105510 0.000025680 0.000049854 17 6 -0.000095067 -0.000103685 0.000079978 18 6 0.000004506 0.000052717 -0.000048570 19 1 0.000011482 -0.000013111 -0.000060370 20 1 -0.000035357 -0.000003835 0.000002669 21 6 0.000008404 0.000058672 0.000012119 22 6 -0.000123864 -0.000100816 -0.000035216 23 7 0.000063073 -0.000040534 -0.000069806 24 1 -0.000008525 -0.000000627 0.000032471 25 6 0.000030175 0.000012405 -0.000006669 26 6 -0.000012369 0.000007636 0.000011858 27 6 0.000034031 -0.000001423 -0.000001870 28 6 -0.000029685 0.000000536 -0.000010736 29 1 0.000004608 0.000009431 0.000016944 30 1 -0.000006806 -0.000000614 0.000000256 31 1 0.000010687 -0.000008578 -0.000009814 32 1 0.000014696 -0.000000370 0.000004314 33 6 0.000062187 -0.000120102 -0.000065862 34 6 -0.000049456 -0.000003707 0.000013536 35 6 -0.000007292 0.000027274 0.000000821 36 6 0.000016190 0.000016190 -0.000006578 37 6 0.000006516 0.000004422 0.000029047 38 6 0.000015115 0.000013099 -0.000045029 39 1 -0.000008119 0.000014990 0.000004823 40 8 -0.000039388 0.000005301 -0.000004793 41 6 0.000016394 0.000000176 -0.000024902 42 8 -0.000035551 -0.000034061 0.000037853 43 1 0.000012079 -0.000005565 -0.000013577 44 1 0.000001025 -0.000003393 -0.000002078 45 1 -0.000002879 0.000004439 -0.000002650 46 1 -0.000014452 0.000049275 0.000008406 47 1 0.000030298 0.000015332 0.000031062 48 1 -0.000046392 0.000038899 0.000096343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146220 RMS 0.000044488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000159839 RMS 0.000033989 Search for a local minimum. Step number 39 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 29 30 31 32 33 34 35 36 37 38 39 DE= -1.12D-05 DEPred=-4.47D-06 R= 2.51D+00 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 5.9345D-01 3.6505D-01 Trust test= 2.51D+00 RLast= 1.22D-01 DXMaxT set to 3.65D-01 ITU= 1 -1 1 1 -1 -1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 ITU= 1 1 0 -1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00033 0.00070 0.00189 0.00276 0.00429 Eigenvalues --- 0.00662 0.00715 0.01027 0.01312 0.01545 Eigenvalues --- 0.01574 0.01699 0.01974 0.02240 0.02503 Eigenvalues --- 0.02580 0.02647 0.02772 0.02810 0.02816 Eigenvalues --- 0.02817 0.02819 0.02824 0.02837 0.02844 Eigenvalues --- 0.02858 0.02865 0.02872 0.02876 0.02930 Eigenvalues --- 0.03036 0.03114 0.03261 0.03803 0.04180 Eigenvalues --- 0.04494 0.05390 0.05724 0.06105 0.06146 Eigenvalues --- 0.06536 0.06799 0.07423 0.07471 0.07562 Eigenvalues --- 0.07789 0.08729 0.09770 0.09969 0.10606 Eigenvalues --- 0.11759 0.11808 0.12030 0.13451 0.15722 Eigenvalues --- 0.15888 0.15937 0.15996 0.16000 0.16003 Eigenvalues --- 0.16010 0.16016 0.16273 0.16942 0.17397 Eigenvalues --- 0.19117 0.19595 0.20571 0.21015 0.21086 Eigenvalues --- 0.21989 0.22146 0.22419 0.22688 0.23505 Eigenvalues --- 0.23582 0.23825 0.24318 0.24585 0.24896 Eigenvalues --- 0.25004 0.25176 0.26578 0.27380 0.28018 Eigenvalues --- 0.28357 0.29197 0.30233 0.30810 0.31271 Eigenvalues --- 0.31624 0.31658 0.31818 0.31891 0.32068 Eigenvalues --- 0.32149 0.32239 0.32276 0.32452 0.32635 Eigenvalues --- 0.32818 0.33195 0.33252 0.33310 0.33332 Eigenvalues --- 0.33371 0.33438 0.33498 0.34296 0.34572 Eigenvalues --- 0.35266 0.36919 0.37642 0.37771 0.39511 Eigenvalues --- 0.41210 0.43146 0.45696 0.48507 0.48832 Eigenvalues --- 0.49713 0.50371 0.50975 0.51421 0.51921 Eigenvalues --- 0.52775 0.53231 0.55249 0.55521 0.56099 Eigenvalues --- 0.56800 0.56825 0.57017 0.57450 0.61228 Eigenvalues --- 0.73699 1.00318 1.00812 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-1.32249170D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.34709 0.83342 -0.17714 -1.25641 1.25305 Iteration 1 RMS(Cart)= 0.03789970 RMS(Int)= 0.00033555 Iteration 2 RMS(Cart)= 0.00054314 RMS(Int)= 0.00004697 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00004697 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80688 0.00006 0.00032 0.00017 0.00059 2.80747 R2 2.91000 0.00015 0.00039 0.00025 0.00064 2.91064 R3 2.90360 0.00003 0.00048 -0.00021 0.00024 2.90384 R4 2.08510 -0.00004 -0.00018 -0.00013 -0.00031 2.08478 R5 2.58169 0.00002 0.00093 -0.00005 0.00090 2.58258 R6 2.82962 0.00000 -0.00064 -0.00017 -0.00073 2.82889 R7 2.88140 0.00004 -0.00065 0.00015 -0.00051 2.88089 R8 2.31814 0.00009 -0.00025 0.00004 -0.00021 2.31793 R9 2.74430 0.00004 -0.00055 0.00026 -0.00031 2.74399 R10 2.06624 0.00000 0.00042 -0.00001 0.00041 2.06664 R11 2.08493 -0.00003 -0.00032 -0.00011 -0.00043 2.08450 R12 2.57601 -0.00001 -0.00022 -0.00004 -0.00028 2.57573 R13 2.75152 -0.00006 0.00016 -0.00019 -0.00003 2.75149 R14 2.31619 -0.00007 0.00006 0.00000 0.00006 2.31625 R15 2.07554 -0.00001 -0.00004 -0.00007 -0.00011 2.07543 R16 2.07133 0.00003 0.00011 0.00007 0.00018 2.07151 R17 2.05904 -0.00002 -0.00016 0.00002 -0.00014 2.05889 R18 2.82463 0.00005 0.00038 0.00006 0.00044 2.82506 R19 2.90246 -0.00007 -0.00077 -0.00002 -0.00079 2.90166 R20 2.07231 0.00000 0.00039 -0.00005 0.00034 2.07265 R21 2.58420 -0.00002 -0.00052 0.00009 -0.00044 2.58376 R22 2.61207 0.00004 0.00052 0.00001 0.00051 2.61258 R23 2.82575 0.00004 -0.00046 0.00026 -0.00026 2.82550 R24 2.71975 -0.00001 0.00031 -0.00017 0.00018 2.71993 R25 2.07488 -0.00003 0.00012 0.00003 0.00015 2.07503 R26 2.06521 -0.00001 -0.00002 0.00000 -0.00002 2.06518 R27 2.69283 -0.00003 -0.00026 -0.00009 -0.00037 2.69246 R28 2.65506 -0.00002 -0.00005 -0.00007 -0.00011 2.65495 R29 2.61485 0.00005 0.00033 0.00012 0.00040 2.61524 R30 2.64136 -0.00004 -0.00033 -0.00006 -0.00039 2.64097 R31 1.90583 0.00003 0.00016 0.00004 0.00020 1.90604 R32 2.62852 0.00000 0.00010 0.00002 0.00012 2.62864 R33 2.05410 -0.00001 -0.00002 -0.00003 -0.00005 2.05405 R34 2.66358 0.00000 -0.00010 0.00001 -0.00009 2.66349 R35 2.05324 0.00000 -0.00004 0.00000 -0.00004 2.05320 R36 2.62587 -0.00002 0.00003 -0.00001 0.00003 2.62589 R37 2.05324 0.00000 0.00001 -0.00001 0.00000 2.05324 R38 2.05421 -0.00001 -0.00003 -0.00002 -0.00005 2.05416 R39 2.64359 -0.00008 -0.00021 -0.00010 -0.00031 2.64329 R40 2.66708 0.00000 -0.00063 0.00001 -0.00063 2.66646 R41 2.65495 0.00000 -0.00021 -0.00003 -0.00024 2.65472 R42 2.05119 -0.00004 0.00006 -0.00010 -0.00004 2.05115 R43 2.61023 0.00000 0.00023 -0.00001 0.00022 2.61045 R44 2.04963 -0.00001 -0.00004 0.00000 -0.00004 2.04959 R45 2.63060 -0.00001 -0.00018 -0.00004 -0.00022 2.63038 R46 2.59720 0.00001 0.00005 0.00006 0.00011 2.59731 R47 2.60733 -0.00001 0.00011 0.00005 0.00016 2.60748 R48 2.60215 -0.00002 -0.00003 -0.00005 -0.00009 2.60206 R49 2.04705 0.00002 0.00014 0.00003 0.00017 2.04722 R50 2.70336 0.00000 0.00009 0.00005 0.00015 2.70351 R51 2.70828 0.00000 0.00007 -0.00002 0.00005 2.70832 R52 2.06704 -0.00002 -0.00003 -0.00003 -0.00007 2.06697 R53 2.07761 0.00000 -0.00006 0.00000 -0.00006 2.07755 A1 1.95133 -0.00005 0.00276 -0.00060 0.00220 1.95353 A2 1.97480 0.00004 -0.00046 0.00045 0.00011 1.97490 A3 1.89049 -0.00006 -0.00048 -0.00061 -0.00112 1.88937 A4 1.91636 0.00004 -0.00250 0.00039 -0.00223 1.91413 A5 1.86121 0.00003 0.00024 0.00027 0.00052 1.86173 A6 1.86381 0.00000 0.00041 0.00010 0.00049 1.86430 A7 2.07000 0.00004 0.00114 0.00011 0.00134 2.07135 A8 2.14348 -0.00003 -0.00243 0.00001 -0.00211 2.14137 A9 2.00622 -0.00002 -0.00385 0.00020 -0.00386 2.00236 A10 2.03391 -0.00002 0.00287 -0.00019 0.00284 2.03676 A11 2.16600 -0.00005 -0.00131 -0.00021 -0.00160 2.16440 A12 2.08322 0.00006 -0.00154 0.00040 -0.00123 2.08199 A13 2.00268 0.00002 0.00293 -0.00009 0.00294 2.00562 A14 1.85197 0.00000 -0.00046 0.00028 -0.00022 1.85175 A15 1.88917 -0.00002 -0.00158 -0.00015 -0.00175 1.88743 A16 1.90417 0.00000 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-0.21391 -0.00002 0.00093 -0.00063 0.00030 -0.21361 D141 -2.29156 -0.00001 0.00107 -0.00059 0.00047 -2.29109 D142 1.86528 0.00000 0.00113 -0.00060 0.00053 1.86581 D143 0.21280 0.00002 -0.00069 0.00065 -0.00003 0.21276 D144 2.29162 0.00001 -0.00076 0.00061 -0.00015 2.29147 D145 -1.86835 0.00000 -0.00085 0.00066 -0.00019 -1.86854 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.179827 0.001800 NO RMS Displacement 0.037844 0.001200 NO Predicted change in Energy=-1.705113D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.395902 -0.558935 0.167287 2 7 0 -0.049792 0.166199 1.384948 3 6 0 0.404656 1.437984 1.594131 4 6 0 1.640984 1.861354 0.809049 5 7 0 2.462773 0.766461 0.324955 6 6 0 1.912339 -0.418558 -0.063071 7 8 0 2.549037 -1.321394 -0.593979 8 6 0 3.865615 1.043156 0.050207 9 1 0 3.969291 1.817050 -0.722154 10 1 0 4.367819 1.388311 0.961418 11 1 0 4.328572 0.121658 -0.301312 12 1 0 2.233794 2.480875 1.487854 13 1 0 1.316118 2.518866 -0.014909 14 8 0 -0.125961 2.239544 2.356027 15 6 0 -1.312987 -0.174925 2.112230 16 6 0 -2.013354 -1.284407 1.395682 17 6 0 -1.437234 -2.173034 0.530898 18 6 0 0.009228 -2.046117 0.174212 19 1 0 0.660882 -2.590072 0.870771 20 1 0 0.231361 -2.446266 -0.818187 21 6 0 -2.461528 -3.102485 0.132661 22 6 0 -3.651173 -2.712027 0.812595 23 7 0 -3.349974 -1.592553 1.568447 24 1 0 -3.973129 -1.139219 2.219218 25 6 0 -4.856640 -3.402345 0.659528 26 6 0 -4.864031 -4.502576 -0.191567 27 6 0 -3.699798 -4.904583 -0.876781 28 6 0 -2.502707 -4.215918 -0.723158 29 1 0 -1.609996 -4.535828 -1.254502 30 1 0 -3.742087 -5.768410 -1.534475 31 1 0 -5.785304 -5.061586 -0.330356 32 1 0 -5.755873 -3.092462 1.185672 33 6 0 -1.049990 -0.510370 3.587375 34 6 0 -0.568585 -1.770050 3.958863 35 6 0 -0.323028 -2.104746 5.300945 36 6 0 -0.586645 -1.131357 6.245011 37 6 0 -1.072414 0.122206 5.884330 38 6 0 -1.313312 0.467205 4.570234 39 1 0 -1.656038 1.457985 4.297232 40 8 0 -1.273812 0.881536 7.015191 41 6 0 -0.723176 0.118231 8.092634 42 8 0 -0.463141 -1.206613 7.611818 43 1 0 -1.445624 0.071093 8.912531 44 1 0 0.218649 0.577331 8.425585 45 1 0 0.047564 -3.083455 5.585797 46 1 0 -0.389688 -2.517875 3.192772 47 1 0 -1.929373 0.732072 2.092538 48 1 0 -0.100392 -0.104183 -0.706776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.485652 0.000000 3 C 2.454312 1.366645 0.000000 4 C 2.796406 2.462505 1.524501 0.000000 5 N 2.460384 2.792290 2.509502 1.452059 0.000000 6 C 1.540244 2.507719 2.909669 2.456058 1.363015 7 O 2.407667 3.589289 4.123150 3.594847 2.282765 8 C 3.823521 4.228593 3.810227 2.488829 1.456026 9 H 4.382410 4.828893 4.267961 2.787033 2.114183 10 H 4.494279 4.603067 4.013659 2.771753 2.102614 11 H 4.018543 4.692071 4.552202 3.388595 2.071036 12 H 3.789748 3.253164 2.108237 1.093620 2.084222 13 H 3.217584 3.059469 2.141980 1.103072 2.121615 14 O 3.590878 2.290754 1.226596 2.378711 3.605104 15 C 2.617359 1.496986 2.412509 3.817153 4.282163 16 C 2.799960 2.441301 3.646583 4.857379 5.038673 17 C 2.469396 2.850686 4.190761 5.082232 4.888057 18 C 1.536644 2.522639 3.783053 4.281819 3.735398 19 H 2.165785 2.892485 4.100505 4.558465 3.848511 20 H 2.135474 3.428968 4.575665 4.815654 4.075241 21 C 3.825670 4.250764 5.564779 6.475168 6.265338 22 C 4.629368 4.645613 5.855181 6.994480 7.051100 23 N 4.130762 3.744073 4.825149 6.116847 6.395251 24 H 4.861644 4.218139 5.118370 6.519991 6.974287 25 C 5.993036 6.030467 7.209959 8.363492 8.429987 26 C 6.583918 6.889105 8.138675 9.155111 9.039447 27 C 6.062136 6.644607 7.948592 8.783159 8.460626 28 C 4.750616 5.446454 6.766772 7.513393 7.111866 29 H 4.675552 5.613376 6.918089 7.466662 6.869963 30 H 6.867137 7.574672 8.883455 9.627193 9.201212 31 H 7.663473 7.947837 9.179525 10.216413 10.120590 32 H 6.730542 6.574036 7.657930 8.910423 9.120211 33 C 3.713484 2.511738 3.144058 4.537126 4.961168 34 C 4.095495 3.262398 4.102516 5.290616 5.369199 35 C 5.409329 4.535072 5.178893 6.305903 6.384747 36 C 6.183187 5.058861 5.405079 6.593052 6.924430 37 C 5.941758 4.614340 4.724280 6.012125 6.619612 38 C 4.833251 3.439932 3.570856 4.981770 5.689531 39 H 5.033375 3.567931 3.399060 4.816688 5.763835 40 O 7.194212 5.805994 5.702173 6.926202 7.663848 41 C 8.032560 6.741572 6.726388 7.853556 8.420648 42 O 7.521867 6.389787 6.630198 7.753543 8.096442 43 H 8.959210 7.656494 7.671434 8.854299 9.460738 44 H 8.337986 7.057737 6.887966 7.853876 8.407858 45 H 5.987887 5.311954 6.041881 7.057439 6.952089 46 H 3.688924 3.253922 4.339983 5.383624 5.210352 47 H 3.283320 2.086557 2.488858 3.958544 4.734604 48 H 1.103220 2.109734 2.815587 3.032071 2.896948 6 7 8 9 10 6 C 0.000000 7 O 1.225708 0.000000 8 C 2.442279 2.781986 0.000000 9 H 3.108598 3.447227 1.098272 0.000000 10 H 3.216168 3.615208 1.096197 1.782430 0.000000 11 H 2.487323 2.309718 1.089520 1.783408 1.788977 12 H 3.303848 4.346338 2.607049 2.887343 2.454566 13 H 2.997709 4.074679 2.946506 2.834090 3.397683 14 O 4.131852 5.342137 4.762439 5.140504 4.781589 15 C 3.897950 4.853163 5.705574 6.316973 6.003302 16 C 4.276531 4.977502 6.464528 7.063731 6.931910 17 C 3.827613 4.228593 6.220543 6.835307 6.824014 18 C 2.515369 2.750631 4.942742 5.604429 5.604668 19 H 2.674636 2.705581 4.913653 5.736349 5.438486 20 H 2.739979 2.585968 5.112531 5.670732 5.914496 21 C 5.135415 5.367127 7.564779 8.141742 8.215478 22 C 6.081074 6.508066 8.437105 8.996636 9.007728 23 N 5.633121 6.288715 7.830500 8.393085 8.295683 24 H 6.353497 7.105344 8.421002 8.970687 8.805787 25 C 7.432645 7.793952 9.808745 10.346409 10.398662 26 C 7.912958 8.076845 10.345062 10.874133 11.011766 27 C 7.230673 7.208825 9.668008 10.198979 10.395477 28 C 5.860742 5.823665 8.295268 8.847794 9.024927 29 H 5.547816 5.297776 7.925253 8.471770 8.702872 30 H 7.922025 7.761361 10.333720 10.847323 11.100392 31 H 8.993490 9.138916 11.425977 11.942414 12.097759 32 H 8.216483 8.676138 10.534023 11.059924 11.073245 33 C 4.702082 5.576242 6.252054 7.012995 6.312947 34 C 4.915024 5.536174 6.546285 7.441204 6.582401 35 C 6.050848 6.603978 7.417834 8.371511 7.282650 36 C 6.822382 7.525982 7.932637 8.831254 7.668885 37 C 6.676283 7.560911 7.698654 8.481563 7.445417 38 C 5.714622 6.692228 6.898090 7.598509 6.793176 39 H 5.938599 7.023642 6.978392 7.547680 6.886172 40 O 7.870425 8.795825 8.657415 9.393179 8.290536 41 C 8.587759 9.393463 9.305543 10.129448 8.853563 42 O 8.072661 8.741939 8.998753 9.911815 8.619724 43 H 9.595681 10.405290 10.377618 11.189138 9.937373 44 H 8.713074 9.507281 9.146820 9.964203 8.578292 45 H 6.518341 6.895785 7.889815 8.898602 7.748947 46 H 4.506326 4.940360 6.376853 7.288272 6.547603 47 H 4.552949 5.611617 6.152217 6.625247 6.431541 48 H 2.136417 2.917842 4.197454 4.500410 4.997532 11 12 13 14 15 11 H 0.000000 12 H 3.626999 0.000000 13 H 3.860507 1.761213 0.000000 14 O 5.602657 2.525947 2.789077 0.000000 15 C 6.143317 4.474681 4.323589 2.701505 0.000000 16 C 6.713929 5.676628 5.247860 4.111294 1.494960 17 C 6.261207 6.004255 5.467429 4.951906 2.551174 18 C 4.856141 5.212293 4.752136 4.810975 3.000921 19 H 4.709481 5.345030 5.226376 5.113736 3.357129 20 H 4.862976 5.796920 5.145336 5.670990 4.016384 21 C 7.529203 7.420007 6.774361 6.239832 3.715972 22 C 8.540896 7.877502 7.260922 6.271153 3.686876 23 N 8.086692 6.912147 6.417413 5.069468 2.540607 24 H 8.767048 7.222594 6.808013 5.122056 2.831548 25 C 9.884834 9.250549 8.580125 7.555683 5.008399 26 C 10.290750 10.097928 9.355538 8.625295 6.053590 27 C 9.489415 9.764425 9.000546 8.617535 6.082822 28 C 8.103018 8.495296 7.774468 7.536796 5.077842 29 H 7.607058 8.457502 7.737404 7.819459 5.517297 30 H 10.067231 10.625268 9.827179 9.609354 7.105354 31 H 11.364742 11.157981 10.391966 9.620359 7.060262 32 H 10.688205 9.746187 9.107219 7.841933 5.395347 33 C 6.667105 4.913123 5.267940 3.151520 1.535494 34 C 6.760902 5.659468 6.143107 4.340719 2.551197 35 C 7.614430 6.488830 7.233456 5.252069 3.856440 36 C 8.281531 6.605577 7.492078 5.167147 4.303744 37 C 8.211750 5.985260 6.800742 4.222300 3.791424 38 C 7.462053 5.112523 5.669810 3.074687 2.540494 39 H 7.664720 4.906088 5.343570 2.592344 2.749238 40 O 9.246370 6.738890 7.668826 4.986939 5.015643 41 C 9.796862 7.612416 8.697932 6.145348 6.016564 42 O 9.345719 7.640286 8.672481 6.293889 5.659689 43 H 10.873767 8.629658 9.660124 7.030750 6.806042 44 H 9.657010 7.471037 8.730174 6.302479 6.539896 45 H 7.953479 7.248069 8.022664 6.228631 4.730360 46 H 6.437215 5.897194 6.210294 4.837636 2.740340 47 H 6.727927 4.555866 4.262297 2.365204 1.096797 48 H 4.453216 4.116716 3.060321 3.856744 3.069558 16 17 18 19 20 16 C 0.000000 17 C 1.367269 0.000000 18 C 2.482545 1.495188 0.000000 19 H 3.021892 2.165993 1.098059 0.000000 20 H 3.360041 2.163075 1.092849 1.748642 0.000000 21 C 2.258648 1.439323 2.687430 3.249126 2.930253 22 C 2.249565 2.295952 3.774852 4.314172 4.219496 23 N 1.382518 2.252119 3.665222 4.191511 4.387574 24 H 2.130730 3.217136 4.567678 5.039577 5.349012 25 C 3.621030 3.635944 5.074600 5.580991 5.383817 26 C 4.582830 4.206145 5.469611 5.942297 5.530287 27 C 4.594982 3.816034 4.799197 5.237025 4.636892 28 C 3.650028 2.623216 3.438478 3.897728 3.258194 29 H 4.214013 2.966529 3.295720 3.668737 2.819084 30 H 5.628554 4.743926 5.554047 5.939122 5.228575 31 H 5.610160 5.290671 6.551660 7.007454 6.578612 32 H 4.161684 4.463711 5.945947 6.444090 6.346652 33 C 2.516092 3.500923 3.889748 3.825203 4.979812 34 C 2.982130 3.559198 3.838445 3.423497 4.890540 35 C 4.333732 4.898926 5.137823 4.563996 6.153678 36 C 5.057165 5.870237 6.168180 5.706718 7.230967 37 C 4.797071 5.836134 6.202985 5.957897 7.295246 38 C 3.692692 4.827261 5.233632 5.189452 6.317389 39 H 4.008413 5.236167 5.661372 5.787531 6.706188 40 O 6.067711 7.169600 7.550916 7.317718 8.643010 41 C 6.962838 7.933450 8.241494 7.836187 9.321508 42 O 6.406993 7.212646 7.499725 6.972740 8.548921 43 H 7.659159 8.676863 9.108095 8.728635 10.190007 44 H 7.607065 8.522473 8.660917 8.203854 9.725719 45 H 5.004100 5.346541 5.510244 4.780277 6.438229 46 H 2.717952 2.881292 3.081135 2.549627 4.059387 47 H 2.135146 3.334751 3.893133 4.386203 4.821091 48 H 3.077772 2.756651 2.135244 3.041026 2.368085 21 22 23 24 25 21 C 0.000000 22 C 1.424789 0.000000 23 N 2.265108 1.383928 0.000000 24 H 3.239302 2.134472 1.008631 0.000000 25 C 2.470641 1.397540 2.524188 2.887034 0.000000 26 C 2.799535 2.384414 3.722667 4.232938 1.391016 27 C 2.408286 2.768331 4.131714 4.882406 2.440338 28 C 1.404939 2.437047 3.584879 4.503975 2.848635 29 H 2.168824 3.430094 4.433895 5.402599 3.935606 30 H 3.395044 3.854669 5.217246 5.964310 3.413816 31 H 3.885865 3.373615 4.644403 5.016899 2.143681 32 H 3.458561 2.171101 2.860873 2.839287 1.086957 33 C 4.543848 4.394639 3.246092 3.288167 5.605924 34 C 4.471962 4.504295 3.671746 3.874949 5.651319 35 C 5.681534 5.620555 4.832835 4.873656 6.616657 36 C 6.690393 6.434361 5.451508 5.260736 7.388360 37 C 6.738692 6.356522 5.172478 4.841320 7.351284 38 C 5.809745 5.449125 4.171489 3.896472 6.543868 39 H 6.228190 5.788977 4.429612 4.053704 6.862911 40 O 8.040667 7.552334 6.332345 5.862689 8.460659 41 C 8.761054 8.341613 7.238223 6.829377 9.204947 42 O 7.970300 7.658934 6.708584 6.434648 8.512250 43 H 9.390942 8.844161 7.767229 7.256278 9.581850 44 H 9.460285 9.151668 8.028936 7.683523 10.094950 45 H 6.002716 6.049965 5.468561 5.592841 6.958522 46 H 3.741467 4.042305 3.501135 3.961003 5.210880 47 H 4.339140 4.057668 2.774285 2.773935 5.264581 48 H 3.907612 4.660191 4.236940 4.962946 5.946979 26 27 28 29 30 26 C 0.000000 27 C 1.409456 0.000000 28 C 2.437337 1.389563 0.000000 29 H 3.423402 2.155441 1.087015 0.000000 30 H 2.159743 1.086529 2.145816 2.478600 0.000000 31 H 1.086508 2.161612 3.412461 4.308558 2.474720 32 H 2.163468 3.430006 3.935591 5.022554 4.314537 33 C 6.690666 6.801417 5.867041 6.321525 7.818421 34 C 6.568380 6.558448 5.625337 5.992765 7.498983 35 C 7.519175 7.576673 6.745211 7.109172 8.475575 36 C 8.431529 8.639958 7.857556 8.299419 9.590593 37 C 8.525344 8.825213 8.032681 8.541030 9.842010 38 C 7.744745 8.013825 7.167028 7.684133 9.058107 39 H 8.122119 8.451605 7.623276 8.170046 9.517414 40 O 9.685851 10.082054 9.347528 9.891849 11.109048 41 C 10.350195 10.702306 9.983475 10.479297 11.681078 42 O 9.545890 9.808529 9.093271 9.539947 10.733879 43 H 10.746560 11.210231 10.599169 11.163301 12.186610 44 H 11.220267 11.486498 10.680848 11.099208 12.456269 45 H 7.714635 7.689222 6.898497 7.186555 8.501100 46 H 5.950843 5.763200 4.762637 5.033839 6.644654 47 H 6.421129 6.612348 5.721841 6.249435 7.661424 48 H 6.504118 6.002372 4.762116 4.713638 6.784577 31 32 33 34 35 31 H 0.000000 32 H 2.485288 0.000000 33 C 7.647574 5.880536 0.000000 34 C 7.513040 6.028874 1.398766 0.000000 35 C 8.383969 6.886716 2.450883 1.404815 0.000000 36 C 9.257873 7.494248 2.768274 2.373759 1.381391 37 C 9.365114 7.371992 2.382574 2.746252 2.420998 38 C 8.636088 6.622902 1.411029 2.435920 2.851234 39 H 8.998345 6.870008 2.178443 3.423048 3.934133 40 O 10.470498 8.358518 3.706403 4.107237 3.572185 41 C 11.108664 9.129223 4.560626 4.547260 3.590999 42 O 10.308461 8.536087 4.126171 3.697657 2.483225 43 H 11.428394 9.396312 5.371398 5.357036 4.363261 44 H 12.021287 10.078622 5.118673 5.107009 4.153351 45 H 8.540271 7.282929 3.437889 2.179813 1.084597 46 H 6.927884 5.757998 2.149833 1.085422 2.149305 47 H 7.369199 5.485578 2.133428 3.405221 4.574031 48 H 7.552202 6.670505 4.416612 4.976194 6.335972 36 37 38 39 40 36 C 0.000000 37 C 1.391935 0.000000 38 C 2.426588 1.379821 0.000000 39 H 3.412058 2.154949 1.083344 0.000000 40 O 2.262104 1.376950 2.480131 2.804585 0.000000 41 C 2.234686 2.235753 3.588503 4.131616 1.430635 42 O 1.374437 2.263004 3.574311 4.416964 2.318085 43 H 3.049491 3.051540 4.362334 4.823767 2.070323 44 H 2.884964 2.886513 4.150032 4.618799 2.075859 45 H 2.155799 3.408773 3.935802 5.018699 4.417053 46 H 3.358182 3.831530 3.414847 4.316356 5.191200 47 H 4.745348 3.934972 2.566839 2.337164 4.968362 48 H 7.044067 6.666241 5.444675 5.468135 7.872569 41 42 43 44 45 41 C 0.000000 42 O 1.433183 0.000000 43 H 1.093794 2.071149 0.000000 44 H 1.099392 2.075936 1.806433 0.000000 45 H 4.138728 2.808580 4.821612 4.636273 0.000000 46 H 5.573950 4.610073 6.366584 6.110049 2.497526 47 H 6.150843 6.030821 6.869004 6.689203 5.537995 48 H 8.824225 8.399164 9.714497 9.163311 6.963794 46 47 48 46 H 0.000000 47 H 3.760758 0.000000 48 H 4.595223 3.446832 0.000000 Stoichiometry C22H19N3O4 Framework group C1[X(C22H19N3O4)] Deg. of freedom 138 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 1.135990 2.105169 -0.070815 2 7 0 -0.068397 1.446611 -0.639070 3 6 0 -0.979537 2.212652 -1.310428 4 6 0 -0.918926 3.716938 -1.070520 5 7 0 -0.265598 4.113615 0.164099 6 6 0 0.782824 3.406810 0.673065 7 8 0 1.443208 3.772458 1.638755 8 6 0 -0.610139 5.412215 0.725295 9 1 0 -0.367333 6.220604 0.022619 10 1 0 -1.682222 5.453886 0.950124 11 1 0 -0.034407 5.547690 1.640300 12 1 0 -1.956085 4.063395 -1.053979 13 1 0 -0.444059 4.185943 -1.948759 14 8 0 -1.816644 1.761836 -2.085381 15 6 0 -0.111319 -0.012477 -0.971016 16 6 0 1.220217 -0.626497 -0.679650 17 6 0 2.168696 -0.125169 0.167983 18 6 0 1.948174 1.185015 0.853820 19 1 0 1.422409 1.072460 1.811231 20 1 0 2.884876 1.698268 1.085075 21 6 0 3.255185 -1.068817 0.194851 22 6 0 2.885757 -2.138596 -0.670666 23 7 0 1.642823 -1.836153 -1.198777 24 1 0 1.089607 -2.444987 -1.782395 25 6 0 3.714956 -3.242994 -0.884792 26 6 0 4.934974 -3.270170 -0.217152 27 6 0 5.322173 -2.221327 0.641085 28 6 0 4.495925 -1.124116 0.851630 29 1 0 4.803178 -0.321724 1.517487 30 1 0 6.282848 -2.275155 1.145813 31 1 0 5.601408 -4.116134 -0.361062 32 1 0 3.418743 -4.051744 -1.547859 33 6 0 -1.255098 -0.730986 -0.240772 34 6 0 -1.123833 -1.103048 1.101199 35 6 0 -2.152607 -1.764608 1.792189 36 6 0 -3.304653 -2.040262 1.081523 37 6 0 -3.440602 -1.679668 -0.256001 38 6 0 -2.441225 -1.024918 -0.946258 39 1 0 -2.571622 -0.715736 -1.976325 40 8 0 -4.666278 -2.097659 -0.723967 41 6 0 -5.372029 -2.576966 0.424465 42 8 0 -4.436832 -2.695037 1.504038 43 1 0 -5.799352 -3.559806 0.205820 44 1 0 -6.158481 -1.859617 0.699359 45 1 0 -2.046421 -2.054251 2.831988 46 1 0 -0.197628 -0.887436 1.624453 47 1 0 -0.325446 -0.073617 -2.044970 48 1 0 1.801129 2.387586 -0.904437 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1793139 0.1393583 0.0898170 Standard basis: 6-31G(d) (6D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 888 primitive gaussians, 473 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2717.8645640827 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 473 RedAO= T EigKep= 3.45D-04 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-13362/179473/Gau-10091.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 0.001210 -0.001883 0.012910 Ang= 1.50 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1314.94025148 A.U. after 12 cycles NFock= 12 Conv=0.70D-08 -V/T= 2.0093 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 0.000040400 0.000132737 -0.000011468 2 7 0.000008965 -0.000065710 0.000022646 3 6 0.000070859 -0.000084907 0.000116857 4 6 -0.000026387 -0.000063021 -0.000036798 5 7 -0.000119705 0.000041835 0.000057613 6 6 -0.000024509 0.000006543 0.000018134 7 8 -0.000064575 -0.000046735 0.000014746 8 6 0.000010870 -0.000031294 0.000010552 9 1 0.000011516 0.000007180 -0.000001173 10 1 -0.000016373 0.000009299 -0.000001482 11 1 0.000054943 0.000026480 -0.000023883 12 1 -0.000016999 0.000002140 -0.000011813 13 1 0.000008615 0.000072915 -0.000003559 14 8 0.000020355 0.000037734 -0.000100126 15 6 -0.000031853 -0.000067168 -0.000013426 16 6 -0.000139171 0.000004646 -0.000085643 17 6 0.000095550 0.000052426 -0.000064561 18 6 -0.000010830 -0.000017108 0.000099074 19 1 -0.000031811 0.000014097 0.000007246 20 1 0.000030588 -0.000009705 -0.000013418 21 6 0.000046565 -0.000045392 -0.000024588 22 6 0.000113218 0.000145856 0.000079923 23 7 -0.000042373 0.000014767 0.000075189 24 1 0.000020576 -0.000006802 -0.000045282 25 6 -0.000027498 -0.000032572 -0.000015571 26 6 0.000005064 0.000002488 -0.000000408 27 6 -0.000006304 0.000001986 -0.000003381 28 6 0.000013259 -0.000002151 -0.000008810 29 1 0.000006392 -0.000009630 -0.000014587 30 1 0.000002835 -0.000001744 -0.000003561 31 1 -0.000008627 0.000001150 0.000003785 32 1 -0.000018219 -0.000007340 -0.000003146 33 6 -0.000038021 0.000059565 0.000042936 34 6 0.000026958 0.000001482 0.000017604 35 6 0.000001935 -0.000015797 0.000024086 36 6 0.000022918 -0.000045190 -0.000020679 37 6 0.000009538 0.000019787 -0.000047154 38 6 -0.000010308 0.000030293 0.000065715 39 1 0.000004952 -0.000022241 -0.000003485 40 8 -0.000016552 -0.000012537 0.000023748 41 6 -0.000002251 -0.000011408 0.000009154 42 8 -0.000018511 0.000016700 -0.000004943 43 1 -0.000001602 0.000004129 0.000010555 44 1 0.000014947 0.000002561 -0.000009155 45 1 0.000007180 -0.000007508 0.000000482 46 1 0.000022572 -0.000060698 -0.000011101 47 1 -0.000048348 -0.000019272 -0.000005077 48 1 0.000049258 -0.000022868 -0.000111763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145856 RMS 0.000043462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000116682 RMS 0.000030858 Search for a local minimum. Step number 40 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 DE= 1.91D-05 DEPred=-1.71D-06 R=-1.12D+01 Trust test=-1.12D+01 RLast= 1.49D-01 DXMaxT set to 1.83D-01 ITU= -1 1 -1 1 1 -1 -1 1 1 1 1 1 1 0 1 1 1 1 1 1 ITU= 1 1 1 0 -1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00013 0.00056 0.00172 0.00329 0.00394 Eigenvalues --- 0.00580 0.00681 0.00943 0.01316 0.01464 Eigenvalues --- 0.01592 0.01704 0.02013 0.02203 0.02546 Eigenvalues --- 0.02634 0.02740 0.02775 0.02810 0.02815 Eigenvalues --- 0.02817 0.02819 0.02831 0.02833 0.02850 Eigenvalues --- 0.02861 0.02864 0.02872 0.02878 0.02949 Eigenvalues --- 0.03036 0.03110 0.03374 0.03797 0.04141 Eigenvalues --- 0.05063 0.05469 0.05689 0.06012 0.06116 Eigenvalues --- 0.06602 0.06784 0.07384 0.07487 0.07548 Eigenvalues --- 0.07771 0.08726 0.09847 0.09969 0.10695 Eigenvalues --- 0.11760 0.11831 0.12035 0.13695 0.15584 Eigenvalues --- 0.15881 0.15908 0.15995 0.16000 0.16004 Eigenvalues --- 0.16011 0.16020 0.16414 0.16955 0.17037 Eigenvalues --- 0.19222 0.19321 0.20255 0.20595 0.21317 Eigenvalues --- 0.22026 0.22162 0.22421 0.22640 0.23460 Eigenvalues --- 0.23578 0.23832 0.24292 0.24580 0.24814 Eigenvalues --- 0.24906 0.25091 0.26250 0.27337 0.27652 Eigenvalues --- 0.28236 0.28956 0.30207 0.31042 0.31240 Eigenvalues --- 0.31640 0.31737 0.31805 0.31958 0.32065 Eigenvalues --- 0.32144 0.32237 0.32272 0.32453 0.32582 Eigenvalues --- 0.32950 0.33162 0.33250 0.33307 0.33331 Eigenvalues --- 0.33370 0.33427 0.33473 0.34518 0.34658 Eigenvalues --- 0.35703 0.37073 0.37645 0.37923 0.39513 Eigenvalues --- 0.41240 0.43169 0.45618 0.48165 0.48588 Eigenvalues --- 0.49709 0.50404 0.50968 0.51359 0.51985 Eigenvalues --- 0.52893 0.53235 0.55200 0.55601 0.56108 Eigenvalues --- 0.56808 0.56844 0.57005 0.57453 0.61111 Eigenvalues --- 0.73826 0.98874 1.00450 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-9.22628239D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82909 0.54066 -0.29731 0.11911 -0.19155 Iteration 1 RMS(Cart)= 0.03171556 RMS(Int)= 0.00023301 Iteration 2 RMS(Cart)= 0.00040207 RMS(Int)= 0.00001080 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80747 0.00000 -0.00038 0.00029 -0.00011 2.80737 R2 2.91064 -0.00012 -0.00013 0.00017 0.00003 2.91067 R3 2.90384 -0.00003 -0.00024 -0.00032 -0.00056 2.90328 R4 2.08478 0.00006 0.00011 -0.00002 0.00009 2.08487 R5 2.58258 0.00000 -0.00070 -0.00041 -0.00111 2.58148 R6 2.82889 0.00005 0.00053 0.00032 0.00084 2.82973 R7 2.88089 -0.00003 0.00043 0.00005 0.00048 2.88137 R8 2.31793 -0.00005 0.00022 0.00027 0.00049 2.31842 R9 2.74399 -0.00006 0.00023 -0.00017 0.00006 2.74406 R10 2.06664 -0.00002 -0.00031 -0.00013 -0.00043 2.06621 R11 2.08450 0.00004 0.00027 0.00011 0.00038 2.08488 R12 2.57573 0.00000 0.00022 0.00016 0.00038 2.57610 R13 2.75149 0.00006 -0.00010 -0.00004 -0.00014 2.75135 R14 2.31625 0.00000 -0.00007 -0.00009 -0.00017 2.31608 R15 2.07543 0.00001 0.00004 -0.00008 -0.00003 2.07540 R16 2.07151 -0.00001 -0.00008 0.00007 -0.00001 2.07150 R17 2.05889 0.00001 0.00010 0.00003 0.00013 2.05903 R18 2.82506 -0.00005 -0.00025 -0.00007 -0.00032 2.82475 R19 2.90166 0.00010 0.00036 -0.00010 0.00026 2.90192 R20 2.07265 0.00001 -0.00027 -0.00003 -0.00031 2.07234 R21 2.58376 0.00003 0.00030 0.00021 0.00051 2.58427 R22 2.61258 -0.00007 -0.00028 -0.00026 -0.00054 2.61204 R23 2.82550 -0.00005 0.00036 0.00021 0.00058 2.82608 R24 2.71993 -0.00002 -0.00016 -0.00035 -0.00052 2.71940 R25 2.07503 -0.00002 -0.00003 -0.00011 -0.00014 2.07489 R26 2.06518 0.00002 0.00002 0.00009 0.00011 2.06530 R27 2.69246 0.00006 0.00020 0.00024 0.00044 2.69290 R28 2.65495 0.00002 0.00000 0.00006 0.00006 2.65501 R29 2.61524 -0.00008 -0.00020 -0.00033 -0.00051 2.61473 R30 2.64097 0.00006 0.00022 0.00002 0.00024 2.64120 R31 1.90604 -0.00004 -0.00007 -0.00021 -0.00028 1.90576 R32 2.62864 -0.00001 -0.00010 -0.00007 -0.00017 2.62847 R33 2.05405 0.00001 0.00002 0.00001 0.00003 2.05408 R34 2.66349 0.00001 0.00007 0.00010 0.00017 2.66365 R35 2.05320 0.00001 0.00002 -0.00001 0.00002 2.05322 R36 2.62589 0.00001 -0.00004 -0.00010 -0.00015 2.62575 R37 2.05324 0.00000 0.00000 -0.00001 -0.00001 2.05323 R38 2.05416 0.00001 0.00001 0.00001 0.00002 2.05418 R39 2.64329 0.00010 0.00005 -0.00004 0.00001 2.64329 R40 2.66646 0.00003 0.00046 0.00010 0.00056 2.66702 R41 2.65472 0.00001 0.00017 0.00003 0.00020 2.65492 R42 2.05115 0.00005 -0.00004 0.00001 -0.00003 2.05112 R43 2.61045 -0.00002 -0.00019 -0.00001 -0.00020 2.61025 R44 2.04959 0.00001 0.00003 0.00001 0.00004 2.04963 R45 2.63038 0.00003 0.00017 0.00000 0.00017 2.63055 R46 2.59731 0.00000 -0.00006 -0.00003 -0.00009 2.59722 R47 2.60748 -0.00001 -0.00011 -0.00005 -0.00015 2.60733 R48 2.60206 0.00002 0.00004 0.00007 0.00011 2.60217 R49 2.04722 -0.00002 -0.00008 0.00003 -0.00005 2.04717 R50 2.70351 0.00000 -0.00010 -0.00007 -0.00017 2.70334 R51 2.70832 -0.00001 -0.00005 0.00012 0.00008 2.70840 R52 2.06697 0.00001 0.00002 0.00003 0.00005 2.06702 R53 2.07755 0.00001 0.00004 -0.00002 0.00002 2.07757 A1 1.95353 0.00003 -0.00180 -0.00066 -0.00247 1.95106 A2 1.97490 -0.00005 0.00010 -0.00001 0.00007 1.97497 A3 1.88937 0.00007 0.00032 0.00038 0.00070 1.89007 A4 1.91413 -0.00001 0.00189 0.00001 0.00192 1.91605 A5 1.86173 -0.00003 -0.00014 0.00031 0.00017 1.86190 A6 1.86430 0.00000 -0.00034 0.00004 -0.00030 1.86400 A7 2.07135 -0.00007 -0.00088 -0.00039 -0.00128 2.07007 A8 2.14137 0.00003 0.00138 -0.00004 0.00129 2.14267 A9 2.00236 0.00004 0.00273 0.00010 0.00287 2.00523 A10 2.03676 0.00003 -0.00208 -0.00013 -0.00225 2.03451 A11 2.16440 0.00006 0.00112 0.00039 0.00153 2.16592 A12 2.08199 -0.00009 0.00095 -0.00027 0.00070 2.08269 A13 2.00562 -0.00001 -0.00211 0.00003 -0.00210 2.00353 A14 1.85175 -0.00001 0.00032 -0.00008 0.00025 1.85200 A15 1.88743 0.00002 0.00109 0.00000 0.00109 1.88851 A16 1.90424 0.00001 -0.00005 -0.00024 -0.00028 1.90396 A17 1.94669 0.00002 0.00066 0.00042 0.00108 1.94778 A18 1.86044 -0.00003 0.00022 -0.00017 0.00005 1.86049 A19 2.11989 -0.00001 -0.00184 -0.00010 -0.00195 2.11794 A20 2.05431 -0.00004 0.00143 0.00014 0.00158 2.05589 A21 2.09507 0.00005 0.00051 0.00036 0.00088 2.09594 A22 2.02001 -0.00001 -0.00257 -0.00041 -0.00300 2.01700 A23 2.10490 -0.00009 0.00156 0.00005 0.00162 2.10653 A24 2.15787 0.00010 0.00098 0.00036 0.00136 2.15923 A25 1.93645 0.00000 0.00025 -0.00029 -0.00004 1.93641 A26 1.92238 -0.00003 -0.00009 0.00032 0.00022 1.92260 A27 1.88552 0.00010 0.00025 -0.00015 0.00010 1.88561 A28 1.89596 -0.00001 0.00008 -0.00020 -0.00012 1.89583 A29 1.90601 -0.00004 -0.00038 0.00050 0.00013 1.90614 A30 1.91753 -0.00002 -0.00012 -0.00017 -0.00029 1.91724 A31 1.90877 0.00000 -0.00133 -0.00013 -0.00150 1.90727 A32 1.95195 -0.00009 -0.00072 0.00024 -0.00047 1.95148 A33 1.85152 0.00004 -0.00186 -0.00058 -0.00243 1.84909 A34 1.95906 0.00006 0.00278 0.00063 0.00343 1.96249 A35 1.91966 -0.00005 0.00029 0.00009 0.00038 1.92004 A36 1.86937 0.00004 0.00064 -0.00032 0.00031 1.86969 A37 2.19950 -0.00005 -0.00217 -0.00012 -0.00231 2.19719 A38 2.16331 -0.00003 0.00205 -0.00001 0.00204 2.16536 A39 1.91937 0.00008 0.00006 0.00012 0.00020 1.91956 A40 2.09827 0.00003 -0.00113 -0.00014 -0.00128 2.09699 A41 1.87007 -0.00004 -0.00002 -0.00014 -0.00017 1.86991 A42 2.31484 0.00001 0.00115 0.00028 0.00144 2.31628 A43 1.90357 0.00002 -0.00121 0.00007 -0.00116 1.90241 A44 1.91023 0.00002 0.00001 0.00007 0.00009 1.91032 A45 1.87457 -0.00003 0.00019 -0.00008 0.00011 1.87468 A46 1.96139 -0.00003 0.00005 0.00038 0.00043 1.96182 A47 1.96296 0.00002 0.00054 -0.00015 0.00041 1.96336 A48 1.84838 0.00000 0.00047 -0.00031 0.00016 1.84854 A49 1.86001 -0.00004 -0.00014 0.00004 -0.00011 1.85990 A50 2.34783 0.00003 0.00003 0.00006 0.00009 2.34792 A51 2.07534 0.00001 0.00011 -0.00010 0.00002 2.07536 A52 1.87611 0.00007 0.00015 0.00000 0.00017 1.87629 A53 2.13244 -0.00003 -0.00018 0.00000 -0.00019 2.13225 A54 2.27459 -0.00003 0.00003 0.00001 0.00003 2.27461 A55 1.89912 -0.00006 -0.00002 0.00000 -0.00006 1.89907 A56 2.18678 0.00003 0.00103 0.00059 0.00154 2.18832 A57 2.19136 0.00003 0.00037 0.00038 0.00067 2.19202 A58 2.05137 0.00001 0.00001 0.00003 0.00004 2.05142 A59 2.11736 0.00001 0.00003 -0.00010 -0.00007 2.11729 A60 2.11445 -0.00002 -0.00005 0.00007 0.00002 2.11448 A61 2.11608 0.00001 0.00010 -0.00001 0.00009 2.11617 A62 2.08244 -0.00002 -0.00014 0.00009 -0.00004 2.08240 A63 2.08466 0.00001 0.00004 -0.00008 -0.00005 2.08462 A64 2.11355 0.00001 -0.00003 0.00003 0.00000 2.11356 A65 2.08161 -0.00001 0.00000 -0.00010 -0.00010 2.08151 A66 2.08802 0.00000 0.00003 0.00006 0.00010 2.08812 A67 2.07758 -0.00001 -0.00001 0.00005 0.00004 2.07761 A68 2.10241 0.00002 0.00000 -0.00005 -0.00005 2.10236 A69 2.10319 -0.00001 0.00001 0.00000 0.00002 2.10321 A70 2.10695 -0.00006 0.00056 0.00069 0.00125 2.10820 A71 2.07815 0.00008 -0.00041 -0.00066 -0.00107 2.07707 A72 2.09804 -0.00002 -0.00012 -0.00002 -0.00015 2.09789 A73 2.12756 0.00001 0.00013 0.00000 0.00013 2.12768 A74 2.08259 0.00003 0.00002 -0.00001 0.00001 2.08260 A75 2.07296 -0.00005 -0.00015 0.00001 -0.00014 2.07282 A76 2.03942 -0.00001 -0.00001 0.00003 0.00002 2.03945 A77 2.12424 0.00001 -0.00008 -0.00002 -0.00010 2.12414 A78 2.11948 0.00001 0.00009 -0.00001 0.00008 2.11957 A79 2.12246 0.00002 -0.00008 -0.00003 -0.00012 2.12235 A80 2.24451 -0.00001 0.00007 0.00001 0.00008 2.24459 A81 1.91596 -0.00001 0.00000 0.00002 0.00002 1.91598 A82 2.13280 0.00002 0.00025 0.00003 0.00028 2.13308 A83 1.91226 -0.00002 -0.00016 -0.00001 -0.00017 1.91209 A84 2.23794 0.00000 -0.00009 -0.00003 -0.00012 2.23782 A85 2.04606 -0.00001 -0.00016 0.00000 -0.00017 2.04589 A86 2.11428 -0.00001 -0.00026 -0.00003 -0.00029 2.11399 A87 2.12221 0.00001 0.00043 0.00003 0.00046 2.12268 A88 1.84212 0.00001 0.00007 0.00013 0.00020 1.84232 A89 1.88639 -0.00001 -0.00007 0.00000 -0.00007 1.88632 A90 1.91061 0.00000 0.00004 0.00003 0.00007 1.91068 A91 1.91241 0.00000 0.00002 0.00007 0.00009 1.91250 A92 1.90867 0.00001 0.00009 0.00001 0.00010 1.90877 A93 1.90943 0.00000 -0.00009 -0.00007 -0.00016 1.90926 A94 1.93565 0.00000 0.00001 -0.00004 -0.00003 1.93562 A95 1.84077 0.00002 0.00003 0.00010 0.00013 1.84090 D1 0.79738 0.00003 0.00632 0.00219 0.00850 0.80588 D2 -2.75303 0.00005 0.01624 0.00125 0.01749 -2.73554 D3 2.97084 -0.00001 0.00749 0.00167 0.00916 2.97999 D4 -0.57958 0.00001 0.01741 0.00072 0.01814 -0.56143 D5 -1.24958 0.00000 0.00733 0.00196 0.00929 -1.24030 D6 1.48319 0.00002 0.01726 0.00101 0.01827 1.50146 D7 -0.58056 -0.00006 -0.01180 -0.00302 -0.01481 -0.59537 D8 2.59052 -0.00006 -0.01085 -0.00334 -0.01419 2.57633 D9 -2.78744 0.00000 -0.01203 -0.00252 -0.01453 -2.80198 D10 0.38363 0.00000 -0.01108 -0.00284 -0.01391 0.36973 D11 1.48294 0.00003 -0.01250 -0.00274 -0.01523 1.46770 D12 -1.62917 0.00003 -0.01155 -0.00306 -0.01461 -1.64378 D13 0.85119 0.00002 0.00107 0.00013 0.00120 0.85239 D14 -1.30108 0.00003 0.00179 -0.00043 0.00136 -1.29972 D15 2.98308 0.00003 0.00113 -0.00006 0.00107 2.98416 D16 3.04591 0.00001 0.00025 -0.00074 -0.00051 3.04540 D17 0.89364 0.00002 0.00097 -0.00131 -0.00035 0.89329 D18 -1.10538 0.00002 0.00031 -0.00093 -0.00063 -1.10601 D19 -1.22611 -0.00004 0.00085 -0.00035 0.00049 -1.22561 D20 2.90481 -0.00003 0.00157 -0.00092 0.00066 2.90547 D21 0.90579 -0.00003 0.00091 -0.00054 0.00037 0.90616 D22 -0.31411 0.00002 0.00827 -0.00042 0.00785 -0.30626 D23 2.81760 -0.00002 0.00710 -0.00129 0.00580 2.82340 D24 -3.07850 0.00001 -0.00066 0.00047 -0.00018 -3.07868 D25 0.05322 -0.00004 -0.00184 -0.00040 -0.00223 0.05099 D26 -0.02980 -0.00003 -0.02460 -0.00143 -0.02604 -0.05584 D27 2.15134 -0.00001 -0.02251 -0.00055 -0.02306 2.12829 D28 -2.09946 0.00001 -0.02322 -0.00115 -0.02436 -2.12382 D29 2.71771 -0.00003 -0.01579 -0.00245 -0.01824 2.69947 D30 -1.38433 -0.00002 -0.01369 -0.00156 -0.01526 -1.39959 D31 0.64805 0.00000 -0.01440 -0.00216 -0.01656 0.63149 D32 -0.37554 -0.00003 -0.01688 -0.00065 -0.01752 -0.39307 D33 -2.48112 -0.00002 -0.01576 -0.00031 -0.01607 -2.49719 D34 1.81169 0.00001 -0.01667 -0.00007 -0.01675 1.79494 D35 2.77544 0.00001 -0.01577 0.00018 -0.01558 2.75986 D36 0.66986 0.00002 -0.01465 0.00052 -0.01413 0.65573 D37 -1.32051 0.00005 -0.01556 0.00075 -0.01481 -1.33532 D38 0.59147 0.00002 0.01124 -0.00035 0.01088 0.60235 D39 -2.72859 0.00003 0.01197 0.00226 0.01422 -2.71436 D40 2.66797 0.00000 0.01024 -0.00060 0.00963 2.67761 D41 -0.65208 0.00000 0.01098 0.00200 0.01298 -0.63910 D42 -1.56456 -0.00001 0.01087 -0.00071 0.01016 -1.55440 D43 1.39857 -0.00001 0.01161 0.00189 0.01351 1.41207 D44 -0.09392 0.00001 0.00312 0.00224 0.00536 -0.08856 D45 3.01719 0.00000 0.00214 0.00257 0.00471 3.02191 D46 -3.05294 0.00002 0.00228 -0.00040 0.00187 -3.05107 D47 0.05817 0.00001 0.00130 -0.00008 0.00123 0.05940 D48 -1.05242 0.00002 -0.00321 0.00485 0.00164 -1.05078 D49 1.04753 -0.00001 -0.00301 0.00462 0.00161 1.04914 D50 -3.14116 0.00001 -0.00305 0.00450 0.00145 -3.13972 D51 1.91335 0.00001 -0.00274 0.00737 0.00464 1.91799 D52 -2.26988 -0.00002 -0.00254 0.00714 0.00461 -2.26527 D53 -0.17539 0.00001 -0.00258 0.00703 0.00445 -0.17094 D54 0.37597 0.00002 0.01582 0.00153 0.01735 0.39332 D55 -2.81862 0.00000 0.01439 0.00120 0.01559 -2.80303 D56 -1.80103 0.00009 0.01577 0.00087 0.01663 -1.78440 D57 1.28756 0.00006 0.01434 0.00053 0.01487 1.30243 D58 2.40274 0.00003 0.01297 0.00081 0.01376 2.41650 D59 -0.79186 0.00001 0.01154 0.00047 0.01200 -0.77985 D60 -1.38655 0.00003 -0.02310 -0.00633 -0.02941 -1.41597 D61 1.76588 0.00000 -0.02686 -0.00627 -0.03312 1.73276 D62 0.76643 0.00001 -0.02331 -0.00585 -0.02917 0.73726 D63 -2.36433 -0.00002 -0.02707 -0.00579 -0.03287 -2.39720 D64 2.87509 0.00001 -0.02085 -0.00557 -0.02642 2.84867 D65 -0.25566 -0.00001 -0.02461 -0.00551 -0.03013 -0.28579 D66 -0.05267 0.00001 0.00091 -0.00093 -0.00001 -0.05268 D67 3.09158 -0.00002 -0.00013 0.00050 0.00037 3.09195 D68 3.13570 0.00003 0.00211 -0.00063 0.00148 3.13717 D69 -0.00324 0.00000 0.00107 0.00079 0.00186 -0.00138 D70 -3.08563 0.00002 -0.00063 -0.00094 -0.00157 -3.08720 D71 -0.05568 0.00002 0.01275 0.00818 0.02093 -0.03474 D72 0.01036 -0.00001 -0.00193 -0.00124 -0.00317 0.00719 D73 3.04031 0.00000 0.01144 0.00788 0.01934 3.05965 D74 -0.57680 -0.00005 -0.00989 -0.00005 -0.00994 -0.58674 D75 1.54470 -0.00003 -0.01069 0.00034 -0.01035 1.53435 D76 -2.65445 -0.00003 -0.00966 0.00010 -0.00956 -2.66401 D77 2.56135 -0.00002 -0.00854 -0.00191 -0.01045 2.55090 D78 -1.60033 0.00000 -0.00934 -0.00152 -0.01086 -1.61119 D79 0.48370 0.00000 -0.00830 -0.00176 -0.01007 0.47363 D80 -0.00480 0.00000 0.00016 -0.00007 0.00009 -0.00471 D81 3.13414 0.00000 -0.00022 0.00015 -0.00007 3.13407 D82 3.13991 -0.00003 -0.00106 0.00160 0.00055 3.14046 D83 -0.00434 -0.00003 -0.00144 0.00183 0.00039 -0.00395 D84 0.01097 0.00000 -0.00131 -0.00066 -0.00197 0.00900 D85 -3.14031 0.00000 -0.00082 -0.00009 -0.00091 -3.14122 D86 -3.12846 0.00000 -0.00100 -0.00085 -0.00184 -3.13030 D87 0.00345 0.00000 -0.00051 -0.00028 -0.00078 0.00267 D88 3.14065 0.00000 0.00086 0.00010 0.00096 -3.14158 D89 0.00281 0.00000 0.00063 0.00027 0.00090 0.00372 D90 -0.00386 0.00000 0.00045 0.00035 0.00079 -0.00307 D91 3.14149 0.00000 0.00021 0.00052 0.00073 -3.14096 D92 -0.01314 0.00001 0.00198 0.00116 0.00313 -0.01000 D93 -3.04272 0.00000 -0.01149 -0.00801 -0.01950 -3.06222 D94 3.13921 0.00000 0.00144 0.00052 0.00196 3.14117 D95 0.10962 0.00000 -0.01203 -0.00865 -0.02067 0.08895 D96 -0.00021 0.00000 0.00018 -0.00001 0.00017 -0.00004 D97 3.14096 0.00000 0.00019 -0.00019 0.00000 3.14096 D98 3.12927 0.00000 0.00079 0.00071 0.00150 3.13077 D99 -0.01274 0.00000 0.00081 0.00052 0.00133 -0.01142 D100 -0.00258 0.00000 0.00020 0.00021 0.00041 -0.00217 D101 3.13951 0.00000 0.00007 0.00006 0.00013 3.13964 D102 3.13943 0.00000 0.00019 0.00040 0.00059 3.14002 D103 -0.00167 0.00000 0.00006 0.00025 0.00031 -0.00136 D104 0.00214 0.00000 -0.00025 -0.00014 -0.00039 0.00175 D105 -3.14064 0.00000 -0.00023 -0.00026 -0.00049 -3.14114 D106 -3.13995 0.00000 -0.00013 0.00001 -0.00011 -3.14006 D107 0.00045 0.00000 -0.00011 -0.00010 -0.00021 0.00024 D108 0.00119 0.00000 -0.00008 -0.00015 -0.00023 0.00096 D109 3.13902 0.00000 0.00015 -0.00032 -0.00017 3.13885 D110 -3.13920 0.00000 -0.00010 -0.00003 -0.00013 -3.13933 D111 -0.00137 0.00000 0.00014 -0.00021 -0.00007 -0.00144 D112 -3.13833 -0.00003 -0.00435 0.00023 -0.00413 3.14073 D113 -0.01017 -0.00002 -0.00474 0.00012 -0.00462 -0.01480 D114 -0.00770 0.00000 -0.00055 0.00017 -0.00038 -0.00808 D115 3.12046 0.00001 -0.00093 0.00006 -0.00088 3.11958 D116 3.13378 0.00004 0.00494 0.00007 0.00500 3.13878 D117 -0.04547 0.00002 0.00509 0.00020 0.00529 -0.04018 D118 0.00297 0.00001 0.00119 0.00012 0.00131 0.00428 D119 3.10691 -0.00001 0.00135 0.00025 0.00160 3.10851 D120 0.00618 -0.00001 -0.00051 -0.00035 -0.00085 0.00532 D121 3.13846 0.00001 -0.00003 -0.00020 -0.00023 3.13823 D122 -3.12205 -0.00002 -0.00012 -0.00024 -0.00036 -3.12241 D123 0.01023 0.00000 0.00035 -0.00009 0.00026 0.01049 D124 -0.00020 0.00001 0.00090 0.00025 0.00115 0.00095 D125 3.11481 0.00001 0.00044 -0.00003 0.00041 3.11521 D126 -3.13251 0.00000 0.00043 0.00010 0.00053 -3.13198 D127 -0.01750 0.00000 -0.00004 -0.00018 -0.00022 -0.01772 D128 -0.00442 0.00000 -0.00025 0.00004 -0.00021 -0.00463 D129 3.11823 0.00000 -0.00068 -0.00013 -0.00082 3.11741 D130 -3.12394 -0.00001 0.00014 0.00027 0.00041 -3.12353 D131 -0.00129 0.00000 -0.00030 0.00010 -0.00020 -0.00149 D132 3.03447 -0.00001 0.00033 0.00077 0.00110 3.03557 D133 -0.13118 0.00000 -0.00009 0.00051 0.00042 -0.13076 D134 0.00294 -0.00001 -0.00082 -0.00022 -0.00104 0.00190 D135 -3.10081 0.00001 -0.00096 -0.00035 -0.00131 -3.10212 D136 -3.11593 -0.00001 -0.00029 -0.00002 -0.00031 -3.11624 D137 0.06350 0.00000 -0.00043 -0.00015 -0.00058 0.06292 D138 0.13346 0.00001 0.00055 -0.00065 -0.00010 0.13336 D139 -3.02853 0.00001 0.00009 -0.00084 -0.00075 -3.02928 D140 -0.21361 -0.00001 -0.00061 0.00098 0.00037 -0.21325 D141 -2.29109 -0.00001 -0.00070 0.00095 0.00024 -2.29085 D142 1.86581 -0.00001 -0.00075 0.00093 0.00018 1.86599 D143 0.21276 0.00001 0.00043 -0.00092 -0.00049 0.21227 D144 2.29147 0.00001 0.00049 -0.00087 -0.00039 2.29108 D145 -1.86854 0.00002 0.00050 -0.00097 -0.00047 -1.86901 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.151835 0.001800 NO RMS Displacement 0.031801 0.001200 NO Predicted change in Energy=-3.688655D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.396943 -0.569170 0.182585 2 7 0 -0.065378 0.168623 1.386292 3 6 0 0.376856 1.446506 1.580101 4 6 0 1.610083 1.868740 0.789053 5 7 0 2.450518 0.772794 0.340562 6 6 0 1.916152 -0.426217 -0.027106 7 8 0 2.567457 -1.337246 -0.525071 8 6 0 3.854866 1.056309 0.081291 9 1 0 3.963534 1.815938 -0.704404 10 1 0 4.340636 1.423490 0.992795 11 1 0 4.330953 0.132184 -0.245110 12 1 0 2.189920 2.515353 1.453271 13 1 0 1.279590 2.498550 -0.054348 14 8 0 -0.161772 2.254429 2.329976 15 6 0 -1.325945 -0.179516 2.115721 16 6 0 -2.023610 -1.287395 1.394425 17 6 0 -1.439352 -2.179817 0.538628 18 6 0 0.012248 -2.056466 0.200773 19 1 0 0.654528 -2.591624 0.912570 20 1 0 0.248743 -2.467493 -0.783898 21 6 0 -2.461505 -3.106449 0.129475 22 6 0 -3.658434 -2.710323 0.793652 23 7 0 -3.362523 -1.592012 1.552813 24 1 0 -3.996812 -1.125910 2.183263 25 6 0 -4.864528 -3.396363 0.625863 26 6 0 -4.865069 -4.497775 -0.223589 27 6 0 -3.693446 -4.905681 -0.892715 28 6 0 -2.495820 -4.221506 -0.724587 29 1 0 -1.597411 -4.546014 -1.243414 30 1 0 -3.730584 -5.770622 -1.549245 31 1 0 -5.786657 -5.053372 -0.373609 32 1 0 -5.769297 -3.082323 1.139945 33 6 0 -1.057651 -0.517072 3.589571 34 6 0 -0.603160 -1.786388 3.962175 35 6 0 -0.349267 -2.120170 5.303045 36 6 0 -0.575746 -1.135385 6.244775 37 6 0 -1.034977 0.127965 5.883122 38 6 0 -1.284745 0.471900 4.570488 39 1 0 -1.607484 1.468969 4.296139 40 8 0 -1.203078 0.897945 7.012294 41 6 0 -0.657975 0.127030 8.087007 42 8 0 -0.436504 -1.206306 7.610251 43 1 0 -1.371018 0.101994 8.916094 44 1 0 0.298997 0.564411 8.405742 45 1 0 0.000170 -3.106449 5.588597 46 1 0 -0.452915 -2.542639 3.198226 47 1 0 -1.943591 0.726490 2.099207 48 1 0 -0.088145 -0.125154 -0.703269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.485594 0.000000 3 C 2.452836 1.366059 0.000000 4 C 2.789789 2.460541 1.524758 0.000000 5 N 2.458251 2.790754 2.508071 1.452093 0.000000 6 C 1.540260 2.505591 2.908545 2.454918 1.363215 7 O 2.408703 3.585076 4.120650 3.594695 2.283695 8 C 3.822261 4.226029 3.807261 2.489984 1.455951 9 H 4.381332 4.828746 4.268454 2.787819 2.114077 10 H 4.492200 4.598096 4.007120 2.774109 2.102703 11 H 4.018863 4.689405 4.549035 3.389432 2.071093 12 H 3.787307 3.255456 2.108487 1.093391 2.083877 13 H 3.200955 3.051711 2.143163 1.103274 2.122560 14 O 3.591123 2.291379 1.226855 2.379637 3.602370 15 C 2.618623 1.497430 2.414615 3.817808 4.280158 16 C 2.800621 2.440232 3.642929 4.850917 5.037145 17 C 2.468385 2.849826 4.187302 5.074700 4.887559 18 C 1.536349 2.522400 3.782367 4.278597 3.737568 19 H 2.165536 2.891650 4.102340 4.563243 3.856434 20 H 2.135341 3.428922 4.574308 4.809401 4.075743 21 C 3.822477 4.248190 5.557879 6.462614 6.262672 22 C 4.626447 4.642155 5.846477 6.980337 7.046750 23 N 4.130050 3.741488 4.818329 6.106304 6.391660 24 H 4.859809 4.215110 5.109804 6.507612 6.969124 25 C 5.989373 6.026543 7.199727 8.346768 8.424558 26 C 6.579337 6.885058 8.128072 9.137043 9.034101 27 C 6.057464 6.641183 7.939298 8.766330 8.456615 28 C 4.746640 5.443904 6.759454 7.499376 7.109418 29 H 4.671852 5.611620 6.912327 7.454395 6.869092 30 H 6.862275 7.571378 8.874166 9.609903 9.197483 31 H 7.658611 7.943521 9.168113 10.197018 10.114609 32 H 6.727183 6.569934 7.647172 8.893335 9.114072 33 C 3.704876 2.511816 3.154587 4.544425 4.952480 34 C 4.094768 3.278178 4.133559 5.322321 5.384277 35 C 5.401993 4.545340 5.206606 6.334554 6.390170 36 C 6.165782 5.056260 5.415976 6.600569 6.903560 37 C 5.918827 4.600354 4.716759 5.998014 6.579092 38 C 4.813064 3.423147 3.557132 4.962906 5.651106 39 H 5.009298 3.540650 3.363774 4.776213 5.709521 40 O 7.166409 5.786032 5.683822 6.898191 7.607656 41 C 8.004838 6.726997 6.719503 7.838225 8.371807 42 O 7.501387 6.384813 6.637897 7.757137 8.068464 43 H 8.935901 7.642451 7.660260 8.834996 9.412431 44 H 8.301500 7.040035 6.882843 7.837995 8.349825 45 H 5.984996 5.328204 6.077774 7.097883 6.970983 46 H 3.702826 3.283935 4.384077 5.433262 5.252453 47 H 3.290938 2.084982 2.484425 3.955987 4.733199 48 H 1.103267 2.110235 2.810716 3.014402 2.888028 6 7 8 9 10 6 C 0.000000 7 O 1.225619 0.000000 8 C 2.443000 2.784637 0.000000 9 H 3.110911 3.453080 1.098254 0.000000 10 H 3.215547 3.615211 1.096191 1.782332 0.000000 11 H 2.488092 2.312471 1.089589 1.783529 1.788847 12 H 3.304436 4.347285 2.604454 2.879315 2.455562 13 H 2.993362 4.073513 2.954742 2.844660 3.409144 14 O 4.130311 5.338550 4.756622 5.139834 4.769717 15 C 3.894067 4.844863 5.701488 6.317716 5.995059 16 C 4.275991 4.976430 6.463262 7.062695 6.929202 17 C 3.828129 4.230355 6.221769 6.833913 6.826299 18 C 2.516841 2.751948 4.946651 5.606025 5.610021 19 H 2.676503 2.701772 4.923475 5.743756 5.451144 20 H 2.742224 2.592467 5.115648 5.670430 5.919458 21 C 5.135371 5.371124 7.564881 8.136730 8.217956 22 C 6.080032 6.510460 8.434729 8.990306 9.006286 23 N 5.632018 6.288655 7.827496 8.389295 8.291293 24 H 6.351255 7.104179 8.416009 8.964385 8.799415 25 C 7.431403 7.797373 9.805645 10.337910 10.397148 26 C 7.912088 8.082220 10.343020 10.864547 11.012991 27 C 7.230661 7.215802 9.668041 10.190435 10.400002 28 C 5.861415 5.830569 8.296745 8.841628 9.030643 29 H 5.549527 5.306443 7.928947 8.466940 8.711832 30 H 7.922449 7.769755 10.334636 10.838317 11.106837 31 H 8.992435 9.144602 11.423401 11.931600 12.098714 32 H 8.214805 8.678655 10.529650 11.050909 11.069542 33 C 4.683172 5.544761 6.238299 7.006672 6.296867 34 C 4.910331 5.512705 6.558672 7.457105 6.600125 35 C 6.034244 6.564083 7.418320 8.377509 7.289100 36 C 6.785938 7.466678 7.900783 8.809453 7.635571 37 C 6.629258 7.495953 7.644189 8.439779 7.381795 38 C 5.673642 6.639065 6.849088 7.561439 6.734264 39 H 5.890517 6.967715 6.911765 7.494136 6.803991 40 O 7.812563 8.719225 8.581764 9.331882 8.200203 41 C 8.530594 9.312111 9.236925 10.074705 8.774666 42 O 8.029492 8.673200 8.956591 9.880678 8.574825 43 H 9.542815 10.330470 10.308944 11.133241 9.856369 44 H 8.643463 9.408593 9.065464 9.898986 8.486733 45 H 6.510818 6.862797 7.906811 8.918521 7.776978 46 H 4.527083 4.943537 6.420645 7.330262 6.600927 47 H 4.554948 5.612076 6.148403 6.628820 6.418837 48 H 2.136596 2.924576 4.190313 4.492655 4.988892 11 12 13 14 15 11 H 0.000000 12 H 3.626019 0.000000 13 H 3.866121 1.761221 0.000000 14 O 5.596389 2.523321 2.796806 0.000000 15 C 6.137684 4.479114 4.320885 2.706527 0.000000 16 C 6.714444 5.676107 5.229097 4.109284 1.494792 17 C 6.265462 6.004399 5.443472 4.950118 2.549762 18 C 4.862120 5.216563 4.734914 4.811196 2.996786 19 H 4.719688 5.360130 5.218764 5.114647 3.344863 20 H 4.869605 5.796710 5.124107 5.671092 4.015255 21 C 7.534358 7.415716 6.741335 6.234581 3.715052 22 C 8.543370 7.870580 7.227416 6.263840 3.686917 23 N 8.086715 6.907241 6.392564 5.063980 2.541587 24 H 8.765356 7.215769 6.781153 5.114269 2.834388 25 C 9.887675 9.241116 8.541831 7.546613 5.008928 26 C 10.295814 10.088047 9.313111 8.615913 6.053523 27 C 9.496865 9.756505 8.958604 8.609624 6.082136 28 C 8.111063 8.490258 7.737059 7.530994 5.076775 29 H 7.617588 8.454519 7.701746 7.815127 5.515776 30 H 10.076323 10.617196 9.783444 9.601366 7.104558 31 H 11.369808 11.146697 10.347236 9.610029 7.060396 32 H 10.689550 9.735568 9.069691 7.832077 5.396463 33 C 6.645552 4.930121 5.275871 3.173389 1.535630 34 C 6.762221 5.709717 6.167487 4.380308 2.552224 35 C 7.599972 6.538830 7.258609 5.292581 3.857340 36 C 8.234138 6.628371 7.505112 5.194985 4.304134 37 C 8.145455 5.976885 6.799298 4.231925 3.791110 38 C 7.405501 5.095687 5.663235 3.075446 2.540063 39 H 7.594404 4.857684 5.321840 2.563753 2.747907 40 O 9.158700 6.710527 7.659178 4.984824 5.015221 41 C 9.711519 7.604015 8.698272 6.157553 6.016346 42 O 9.285844 7.658802 8.684298 6.319294 5.659971 43 H 10.790785 8.613844 9.655985 7.033649 6.806347 44 H 9.554094 7.464490 8.733589 6.323243 6.538977 45 H 7.954656 7.314409 8.055790 6.275656 4.731426 46 H 6.472760 5.967639 6.244549 4.883696 2.741961 47 H 6.724501 4.550074 4.262264 2.358544 1.096634 48 H 4.450231 4.100308 3.029129 3.855958 3.079255 16 17 18 19 20 16 C 0.000000 17 C 1.367538 0.000000 18 C 2.482135 1.495495 0.000000 19 H 3.017552 2.166507 1.097985 0.000000 20 H 3.361742 2.163678 1.092909 1.748734 0.000000 21 C 2.258497 1.439045 2.688309 3.253912 2.930522 22 C 2.249066 2.295822 3.775307 4.316233 4.220624 23 N 1.382232 2.252259 3.665080 4.188775 4.389525 24 H 2.131166 3.218096 4.568234 5.039637 5.350573 25 C 3.620669 3.635853 5.075330 5.584782 5.384772 26 C 4.582400 4.205882 5.470676 5.948967 5.530557 27 C 4.594709 3.815759 4.800616 5.245835 4.636535 28 C 3.649958 2.623039 3.440072 3.906595 3.257714 29 H 4.214076 2.966403 3.297655 3.679556 2.817745 30 H 5.628346 4.743717 5.555747 5.949435 5.227951 31 H 5.609728 5.290421 6.552760 7.014508 6.578842 32 H 4.161333 4.463689 5.946486 6.446551 6.347913 33 C 2.518956 3.495520 3.872772 3.794951 4.963672 34 C 2.976578 3.546079 3.820970 3.395626 4.869790 35 C 4.332926 4.887893 5.115459 4.528371 6.126101 36 C 5.064120 5.864875 6.141993 5.662739 7.201148 37 C 4.809266 5.835494 6.177176 5.912443 7.268665 38 C 3.705188 4.828187 5.212411 5.150371 6.297703 39 H 4.023761 5.240305 5.641299 5.749231 6.689402 40 O 6.083538 7.171944 7.523455 7.268729 8.614788 41 C 6.975401 7.931590 8.210331 7.783720 9.286907 42 O 6.415760 7.208417 7.471581 6.925922 8.515979 43 H 7.676704 8.682929 9.084558 8.684170 10.164435 44 H 7.614608 8.511410 8.618162 8.138463 9.677006 45 H 4.999572 5.332266 5.489195 4.749575 6.409270 46 H 2.701188 2.859748 3.072045 2.540286 4.044166 47 H 2.135148 3.337107 3.895408 4.378151 4.829094 48 H 3.081745 2.754943 2.134792 3.040719 2.367815 21 22 23 24 25 21 C 0.000000 22 C 1.425021 0.000000 23 N 2.265226 1.383658 0.000000 24 H 3.240023 2.134452 1.008484 0.000000 25 C 2.470824 1.397665 2.524072 2.886760 0.000000 26 C 2.799564 2.384478 3.722460 4.232764 1.390927 27 C 2.408274 2.768512 4.131649 4.882657 2.440400 28 C 1.404973 2.437293 3.584964 4.504585 2.848746 29 H 2.168831 3.430338 4.434032 5.403365 3.935727 30 H 3.395067 3.854842 5.217185 5.964550 3.413800 31 H 3.885902 3.373679 4.644194 5.016583 2.143582 32 H 3.458775 2.171186 2.860777 2.838621 1.086972 33 C 4.544001 4.403587 3.258269 3.314672 5.618380 34 C 4.459327 4.497543 3.668364 3.888140 5.646438 35 C 5.674514 5.624365 4.839721 4.901650 6.625124 36 C 6.696124 6.457409 5.476234 5.310335 7.421445 37 C 6.752842 6.390705 5.208394 4.902410 7.397643 38 C 5.823396 5.479547 4.205146 3.950588 6.583189 39 H 6.246991 5.825830 4.469408 4.111755 6.910190 40 O 8.061762 7.597360 6.377227 5.934684 8.522546 41 C 8.776698 8.381310 7.277732 6.897237 9.261645 42 O 7.979548 7.688233 6.738169 6.491106 8.554848 43 H 9.417427 8.894687 7.813684 7.330317 9.652515 44 H 9.465314 9.183084 8.063468 7.747928 10.142792 45 H 5.988477 6.044319 5.467063 5.612014 6.955434 46 H 3.710734 4.010666 3.475183 3.949237 5.177666 47 H 4.340450 4.056704 2.772610 2.766617 5.263130 48 H 3.900567 4.655194 4.238294 4.960973 5.939801 26 27 28 29 30 26 C 0.000000 27 C 1.409544 0.000000 28 C 2.437348 1.389486 0.000000 29 H 3.423442 2.155391 1.087026 0.000000 30 H 2.159759 1.086525 2.145802 2.478634 0.000000 31 H 1.086517 2.161670 3.412447 4.308568 2.474672 32 H 2.163414 3.430088 3.935718 5.022691 4.314516 33 C 6.699449 6.804277 5.865417 6.315177 7.819961 34 C 6.560192 6.545977 5.610499 5.975134 7.485364 35 C 7.522576 7.571660 6.734660 7.092157 8.468352 36 C 8.458351 8.653262 7.860206 8.291511 9.601312 37 C 8.564987 8.849690 8.044487 8.541073 9.864062 38 C 7.778147 8.035347 7.178620 7.686265 9.077574 39 H 8.163446 8.480071 7.640572 8.177211 9.543991 40 O 9.740738 10.117962 9.366925 9.896914 11.142622 41 C 10.399734 10.732086 9.996581 10.477435 11.708142 42 O 9.582015 9.828198 9.099546 9.533559 10.750829 43 H 10.812034 11.255363 10.625467 11.174562 12.230229 44 H 11.258714 11.503164 10.680772 11.082373 12.468838 45 H 7.706351 7.673815 6.879652 7.162471 8.483227 46 H 5.915951 5.728944 4.730805 5.005152 6.610709 47 H 6.420542 6.613240 5.723760 6.252380 7.662703 48 H 6.493759 5.990619 4.751573 4.702515 6.771584 31 32 33 34 35 31 H 0.000000 32 H 2.485193 0.000000 33 C 7.658219 5.897524 0.000000 34 C 7.506055 6.027720 1.398771 0.000000 35 C 8.390070 6.901729 2.451066 1.404921 0.000000 36 C 9.290168 7.538092 2.768511 2.373777 1.381286 37 C 9.411238 7.430845 2.382638 2.746134 2.420909 38 C 8.674096 6.671757 1.411324 2.436076 2.851418 39 H 9.045052 6.927951 2.178512 3.423091 3.934322 40 O 10.534654 8.436668 3.706542 4.107161 3.572051 41 C 11.167899 9.202567 4.560871 4.547352 3.591052 42 O 10.352105 8.592030 4.126347 3.697665 2.483136 43 H 11.505401 9.484367 5.371526 5.356949 4.363040 44 H 12.069451 10.144686 5.119140 5.107389 4.153787 45 H 8.533802 7.285454 3.438018 2.179866 1.084616 46 H 6.892793 5.726404 2.149832 1.085407 2.149299 47 H 7.368228 5.482998 2.133664 3.403228 4.572736 48 H 7.541157 6.664666 4.418372 4.979087 6.334357 36 37 38 39 40 36 C 0.000000 37 C 1.392027 0.000000 38 C 2.426784 1.379741 0.000000 39 H 3.412378 2.155127 1.083316 0.000000 40 O 2.262092 1.377010 2.480040 2.804836 0.000000 41 C 2.234787 2.235898 3.588549 4.131955 1.430544 42 O 1.374389 2.263056 3.574360 4.417197 2.317986 43 H 3.049510 3.051642 4.362175 4.823745 2.070314 44 H 2.885179 2.886794 4.150418 4.619711 2.075854 45 H 2.155769 3.408769 3.936005 5.018909 4.417000 46 H 3.358111 3.831395 3.415039 4.316416 5.191096 47 H 4.745873 3.937236 2.570238 2.343236 4.971537 48 H 7.038014 6.658912 5.440665 5.462939 7.862552 41 42 43 44 45 41 C 0.000000 42 O 1.433223 0.000000 43 H 1.093820 2.071277 0.000000 44 H 1.099403 2.075862 1.806444 0.000000 45 H 4.138912 2.808614 4.821462 4.636896 0.000000 46 H 5.573990 4.609992 6.366397 6.110429 2.497407 47 H 6.153529 6.031469 6.869337 6.695360 5.535835 48 H 8.812336 8.390761 9.707189 9.143274 6.963010 46 47 48 46 H 0.000000 47 H 3.757281 0.000000 48 H 4.604232 3.467254 0.000000 Stoichiometry C22H19N3O4 Framework group C1[X(C22H19N3O4)] Deg. of freedom 138 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 1.085415 2.116334 -0.050811 2 7 0 -0.092405 1.435143 -0.647224 3 6 0 -1.003466 2.185864 -1.334613 4 6 0 -0.968374 3.690905 -1.092731 5 7 0 -0.361940 4.091650 0.164335 6 6 0 0.684047 3.400280 0.699380 7 8 0 1.305905 3.766390 1.690035 8 6 0 -0.751420 5.376876 0.726733 9 1 0 -0.507289 6.196951 0.038228 10 1 0 -1.830055 5.392690 0.921496 11 1 0 -0.205036 5.516709 1.658997 12 1 0 -2.009193 4.025407 -1.110309 13 1 0 -0.469772 4.166898 -1.954148 14 8 0 -1.819210 1.723183 -2.125600 15 6 0 -0.103329 -0.025769 -0.975726 16 6 0 1.241965 -0.607637 -0.682442 17 6 0 2.168996 -0.089543 0.179158 18 6 0 1.903869 1.206019 0.877536 19 1 0 1.364122 1.068558 1.823764 20 1 0 2.823099 1.739752 1.131696 21 6 0 3.281586 -1.001898 0.203737 22 6 0 2.949669 -2.071203 -0.677798 23 7 0 1.701973 -1.799296 -1.210557 24 1 0 1.177512 -2.409730 -1.818300 25 6 0 3.812433 -3.148313 -0.899022 26 6 0 5.027636 -3.148375 -0.222294 27 6 0 5.377579 -2.099811 0.652273 28 6 0 4.518236 -1.029854 0.869969 29 1 0 4.796813 -0.227588 1.548490 30 1 0 6.335475 -2.132410 1.164042 31 1 0 5.719553 -3.972691 -0.371539 32 1 0 3.544802 -3.957025 -1.574201 33 6 0 -1.233907 -0.766126 -0.246462 34 6 0 -1.086490 -1.163338 1.086598 35 6 0 -2.105659 -1.840830 1.776601 36 6 0 -3.265379 -2.105204 1.074387 37 6 0 -3.417321 -1.719857 -0.254583 38 6 0 -2.427358 -1.050373 -0.944111 39 1 0 -2.569488 -0.723194 -1.967012 40 8 0 -4.647349 -2.132193 -0.716282 41 6 0 -5.338869 -2.634894 0.430692 42 8 0 -4.391229 -2.770423 1.497341 43 1 0 -5.766140 -3.614667 0.198472 44 1 0 -6.124008 -1.925037 0.727925 45 1 0 -1.986648 -2.150041 2.809373 46 1 0 -0.154805 -0.955617 1.603244 47 1 0 -0.314535 -0.091463 -2.049822 48 1 0 1.758102 2.424843 -0.869049 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1804327 0.1385815 0.0900346 Standard basis: 6-31G(d) (6D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 888 primitive gaussians, 473 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2718.2719578563 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 473 RedAO= T EigKep= 3.45D-04 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-13362/179473/Gau-10091.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 -0.001222 0.001473 -0.010221 Ang= -1.19 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1314.94027022 A.U. after 12 cycles NFock= 12 Conv=0.70D-08 -V/T= 2.0093 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 0.000098845 0.000022437 0.000036286 2 7 -0.000076017 -0.000148164 0.000008162 3 6 0.000025562 0.000273794 0.000022557 4 6 -0.000014383 0.000051132 0.000022666 5 7 -0.000030698 -0.000123678 -0.000111730 6 6 -0.000053126 0.000045363 0.000055634 7 8 0.000054123 0.000041979 -0.000012223 8 6 -0.000004328 -0.000009272 0.000024203 9 1 0.000008199 -0.000009240 -0.000013096 10 1 0.000012748 0.000002628 0.000010192 11 1 0.000002195 0.000020590 -0.000009400 12 1 0.000003000 0.000033416 0.000035427 13 1 0.000011025 -0.000040272 0.000004939 14 8 0.000049264 -0.000111860 -0.000083682 15 6 -0.000000981 0.000028246 -0.000089829 16 6 0.000078022 0.000070340 -0.000011063 17 6 0.000065992 0.000107294 0.000056847 18 6 -0.000060896 -0.000080271 -0.000000062 19 1 -0.000023829 0.000000081 -0.000009653 20 1 -0.000028374 -0.000003781 0.000018053 21 6 -0.000074481 -0.000062877 0.000000854 22 6 0.000019330 -0.000069343 -0.000034029 23 7 0.000028248 -0.000006383 -0.000082514 24 1 -0.000006423 -0.000002125 0.000082250 25 6 -0.000004927 0.000013237 0.000004501 26 6 0.000016021 -0.000022216 -0.000021891 27 6 -0.000040876 -0.000013706 0.000005044 28 6 0.000023607 -0.000002078 -0.000006674 29 1 0.000002269 0.000002655 -0.000009370 30 1 0.000006039 -0.000000906 -0.000005800 31 1 -0.000004229 0.000001221 0.000003017 32 1 -0.000008944 -0.000010173 -0.000010667 33 6 -0.000010387 0.000043641 0.000025541 34 6 -0.000005317 -0.000018195 -0.000012300 35 6 0.000028618 0.000001023 0.000013434 36 6 0.000000174 -0.000014848 -0.000002964 37 6 0.000013160 0.000019215 0.000008184 38 6 -0.000007900 0.000050046 0.000068061 39 1 0.000009022 -0.000044491 0.000007174 40 8 -0.000033889 -0.000006480 -0.000007587 41 6 0.000018030 -0.000031258 -0.000023328 42 8 -0.000028625 -0.000001833 0.000026687 43 1 0.000004652 -0.000004389 -0.000003392 44 1 0.000006419 0.000005634 -0.000007482 45 1 0.000000636 0.000002143 -0.000002803 46 1 -0.000004921 -0.000026000 0.000010251 47 1 -0.000051098 -0.000017796 0.000011224 48 1 -0.000010551 0.000045521 0.000010349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273794 RMS 0.000045598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000165376 RMS 0.000026723 Search for a local minimum. Step number 41 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 29 30 31 32 33 34 35 36 37 38 39 40 41 DE= -1.87D-05 DEPred=-3.69D-06 R= 5.08D+00 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 3.0697D-01 3.9245D-01 Trust test= 5.08D+00 RLast= 1.31D-01 DXMaxT set to 3.07D-01 ITU= 1 -1 1 -1 1 1 -1 -1 1 1 1 1 1 1 0 1 1 1 1 1 ITU= 1 1 1 1 0 -1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00036 0.00097 0.00114 0.00330 0.00407 Eigenvalues --- 0.00655 0.00810 0.00876 0.01282 0.01436 Eigenvalues --- 0.01531 0.01687 0.02017 0.02204 0.02530 Eigenvalues --- 0.02602 0.02739 0.02799 0.02810 0.02813 Eigenvalues --- 0.02816 0.02817 0.02824 0.02842 0.02857 Eigenvalues --- 0.02862 0.02865 0.02868 0.02877 0.02897 Eigenvalues --- 0.03035 0.03102 0.03465 0.03787 0.04110 Eigenvalues --- 0.05127 0.05410 0.05668 0.05970 0.06116 Eigenvalues --- 0.06582 0.06786 0.07437 0.07534 0.07605 Eigenvalues --- 0.07769 0.08688 0.09814 0.09968 0.10602 Eigenvalues --- 0.11770 0.11874 0.12036 0.14887 0.15458 Eigenvalues --- 0.15893 0.15942 0.15992 0.16000 0.16004 Eigenvalues --- 0.16008 0.16036 0.16352 0.16716 0.17260 Eigenvalues --- 0.19058 0.19310 0.19960 0.20701 0.21462 Eigenvalues --- 0.22022 0.22322 0.22421 0.22652 0.23498 Eigenvalues --- 0.23623 0.23825 0.24207 0.24481 0.24801 Eigenvalues --- 0.24935 0.25028 0.25853 0.27517 0.27662 Eigenvalues --- 0.28274 0.28899 0.30126 0.30843 0.31282 Eigenvalues --- 0.31646 0.31775 0.31816 0.31905 0.32084 Eigenvalues --- 0.32156 0.32236 0.32259 0.32344 0.32533 Eigenvalues --- 0.32942 0.33190 0.33250 0.33304 0.33331 Eigenvalues --- 0.33363 0.33402 0.33513 0.34406 0.34505 Eigenvalues --- 0.34761 0.37003 0.37649 0.37834 0.39504 Eigenvalues --- 0.41377 0.43243 0.45660 0.48434 0.49121 Eigenvalues --- 0.49703 0.50440 0.50974 0.51570 0.52201 Eigenvalues --- 0.53071 0.53461 0.55171 0.55898 0.56097 Eigenvalues --- 0.56802 0.56835 0.56961 0.57677 0.61448 Eigenvalues --- 0.73751 0.99889 1.00828 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 38 37 RFO step: Lambda=-4.31408743D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.34375 0.41384 0.34620 -0.07880 -0.02499 Iteration 1 RMS(Cart)= 0.00667717 RMS(Int)= 0.00001193 Iteration 2 RMS(Cart)= 0.00001797 RMS(Int)= 0.00000546 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000546 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80737 0.00001 -0.00013 0.00004 -0.00007 2.80729 R2 2.91067 -0.00001 -0.00015 0.00000 -0.00016 2.91051 R3 2.90328 0.00007 0.00029 0.00007 0.00036 2.90364 R4 2.08487 0.00001 0.00001 0.00002 0.00003 2.08490 R5 2.58148 0.00017 0.00042 0.00009 0.00051 2.58199 R6 2.82973 0.00006 -0.00026 0.00006 -0.00019 2.82954 R7 2.88137 -0.00001 -0.00016 0.00006 -0.00011 2.88127 R8 2.31842 -0.00015 -0.00024 -0.00003 -0.00027 2.31815 R9 2.74406 0.00005 0.00002 0.00008 0.00009 2.74415 R10 2.06621 0.00004 0.00016 0.00003 0.00018 2.06639 R11 2.08488 -0.00003 -0.00011 -0.00004 -0.00016 2.08473 R12 2.57610 -0.00010 -0.00013 -0.00009 -0.00021 2.57589 R13 2.75135 0.00002 0.00007 -0.00003 0.00004 2.75139 R14 2.31608 0.00000 0.00009 -0.00001 0.00008 2.31616 R15 2.07540 0.00000 0.00006 -0.00003 0.00004 2.07543 R16 2.07150 0.00001 -0.00005 0.00004 -0.00001 2.07149 R17 2.05903 -0.00001 -0.00004 -0.00002 -0.00006 2.05897 R18 2.82475 0.00000 0.00008 0.00000 0.00008 2.82483 R19 2.90192 0.00009 0.00003 0.00018 0.00022 2.90214 R20 2.07234 0.00001 0.00009 -0.00001 0.00008 2.07241 R21 2.58427 -0.00004 -0.00020 0.00001 -0.00020 2.58408 R22 2.61204 0.00003 0.00023 0.00000 0.00023 2.61227 R23 2.82608 -0.00009 -0.00028 -0.00006 -0.00035 2.82572 R24 2.71940 0.00010 0.00030 0.00003 0.00034 2.71974 R25 2.07489 -0.00002 0.00007 -0.00009 -0.00002 2.07487 R26 2.06530 -0.00002 -0.00007 -0.00002 -0.00009 2.06521 R27 2.69290 -0.00005 -0.00019 -0.00007 -0.00026 2.69264 R28 2.65501 0.00003 -0.00003 -0.00001 -0.00003 2.65498 R29 2.61473 0.00007 0.00021 0.00001 0.00021 2.61495 R30 2.64120 0.00002 -0.00004 0.00004 0.00000 2.64120 R31 1.90576 0.00006 0.00014 0.00000 0.00014 1.90590 R32 2.62847 0.00002 0.00007 0.00001 0.00008 2.62855 R33 2.05408 0.00000 -0.00001 0.00000 -0.00001 2.05407 R34 2.66365 -0.00002 -0.00008 -0.00001 -0.00009 2.66357 R35 2.05322 0.00000 0.00000 0.00000 0.00000 2.05322 R36 2.62575 0.00003 0.00008 0.00003 0.00011 2.62586 R37 2.05323 0.00000 0.00001 -0.00001 0.00000 2.05323 R38 2.05418 0.00000 0.00000 0.00000 -0.00001 2.05418 R39 2.64329 0.00005 0.00004 0.00003 0.00007 2.64337 R40 2.66702 0.00005 -0.00015 0.00010 -0.00005 2.66697 R41 2.65492 0.00001 -0.00004 0.00004 0.00000 2.65492 R42 2.05112 0.00001 0.00002 -0.00001 0.00000 2.05112 R43 2.61025 -0.00002 0.00004 -0.00005 -0.00001 2.61024 R44 2.04963 0.00000 -0.00001 -0.00001 -0.00002 2.04961 R45 2.63055 0.00001 -0.00002 0.00006 0.00003 2.63058 R46 2.59722 0.00000 0.00002 0.00003 0.00006 2.59727 R47 2.60733 0.00000 0.00003 -0.00002 0.00001 2.60734 R48 2.60217 -0.00002 -0.00004 -0.00003 -0.00007 2.60210 R49 2.04717 -0.00004 -0.00001 -0.00005 -0.00006 2.04711 R50 2.70334 0.00000 0.00006 0.00001 0.00007 2.70341 R51 2.70840 -0.00002 -0.00007 -0.00007 -0.00014 2.70826 R52 2.06702 -0.00001 -0.00002 -0.00005 -0.00007 2.06695 R53 2.07757 0.00001 0.00001 0.00003 0.00004 2.07761 A1 1.95106 0.00002 0.00093 -0.00039 0.00054 1.95160 A2 1.97497 -0.00001 -0.00005 0.00027 0.00023 1.97520 A3 1.89007 -0.00002 -0.00020 -0.00022 -0.00042 1.88965 A4 1.91605 0.00000 -0.00053 0.00028 -0.00027 1.91578 A5 1.86190 -0.00001 -0.00021 0.00003 -0.00018 1.86172 A6 1.86400 0.00001 0.00001 0.00004 0.00004 1.86404 A7 2.07007 -0.00006 0.00038 -0.00028 0.00011 2.07018 A8 2.14267 -0.00002 -0.00026 0.00019 -0.00004 2.14263 A9 2.00523 0.00008 -0.00068 0.00023 -0.00048 2.00475 A10 2.03451 0.00001 0.00056 -0.00010 0.00048 2.03499 A11 2.16592 -0.00003 -0.00046 0.00002 -0.00044 2.16548 A12 2.08269 0.00002 -0.00010 0.00008 -0.00003 2.08267 A13 2.00353 0.00000 0.00044 -0.00008 0.00037 2.00390 A14 1.85200 -0.00001 -0.00007 0.00004 -0.00004 1.85197 A15 1.88851 0.00001 -0.00020 -0.00001 -0.00021 1.88831 A16 1.90396 0.00003 0.00017 0.00010 0.00027 1.90422 A17 1.94778 -0.00003 -0.00034 -0.00008 -0.00042 1.94735 A18 1.86049 0.00001 -0.00003 0.00005 0.00003 1.86051 A19 2.11794 0.00001 0.00040 0.00004 0.00046 2.11840 A20 2.05589 0.00001 -0.00046 0.00024 -0.00023 2.05566 A21 2.09594 -0.00002 -0.00036 0.00012 -0.00025 2.09570 A22 2.01700 0.00003 0.00087 -0.00028 0.00060 2.01760 A23 2.10653 0.00006 -0.00045 0.00034 -0.00012 2.10641 A24 2.15923 -0.00009 -0.00041 -0.00007 -0.00049 2.15874 A25 1.93641 0.00001 0.00019 -0.00001 0.00017 1.93659 A26 1.92260 0.00001 -0.00030 0.00020 -0.00010 1.92250 A27 1.88561 0.00001 0.00014 -0.00005 0.00009 1.88570 A28 1.89583 0.00000 0.00011 -0.00001 0.00009 1.89593 A29 1.90614 -0.00002 -0.00034 -0.00003 -0.00036 1.90578 A30 1.91724 -0.00001 0.00019 -0.00009 0.00010 1.91734 A31 1.90727 -0.00001 0.00035 -0.00005 0.00033 1.90760 A32 1.95148 0.00002 0.00000 0.00006 0.00004 1.95152 A33 1.84909 0.00003 0.00084 -0.00003 0.00080 1.84989 A34 1.96249 -0.00003 -0.00098 0.00014 -0.00085 1.96164 A35 1.92004 -0.00001 -0.00020 0.00001 -0.00019 1.91985 A36 1.86969 0.00000 0.00008 -0.00014 -0.00005 1.86964 A37 2.19719 0.00003 0.00057 -0.00012 0.00047 2.19766 A38 2.16536 0.00003 -0.00048 0.00021 -0.00028 2.16508 A39 1.91956 -0.00006 -0.00006 -0.00011 -0.00018 1.91938 A40 2.09699 0.00001 0.00040 0.00013 0.00053 2.09752 A41 1.86991 0.00005 0.00008 0.00006 0.00014 1.87004 A42 2.31628 -0.00006 -0.00048 -0.00018 -0.00067 2.31562 A43 1.90241 0.00002 0.00022 0.00012 0.00035 1.90276 A44 1.91032 0.00000 -0.00006 0.00011 0.00005 1.91037 A45 1.87468 0.00002 -0.00001 0.00003 0.00001 1.87469 A46 1.96182 -0.00001 -0.00022 -0.00001 -0.00024 1.96158 A47 1.96336 -0.00002 0.00000 -0.00018 -0.00019 1.96317 A48 1.84854 0.00000 0.00007 -0.00006 0.00002 1.84856 A49 1.85990 -0.00001 -0.00002 0.00000 -0.00002 1.85988 A50 2.34792 0.00001 -0.00003 -0.00007 -0.00010 2.34782 A51 2.07536 0.00000 0.00005 0.00007 0.00012 2.07548 A52 1.87629 -0.00002 0.00000 -0.00004 -0.00004 1.87625 A53 2.13225 0.00000 0.00002 -0.00004 -0.00002 2.13223 A54 2.27461 0.00002 -0.00003 0.00008 0.00005 2.27467 A55 1.89907 0.00004 -0.00001 0.00009 0.00009 1.89916 A56 2.18832 -0.00004 -0.00057 0.00000 -0.00055 2.18778 A57 2.19202 -0.00001 -0.00031 0.00000 -0.00028 2.19174 A58 2.05142 0.00000 -0.00002 0.00000 -0.00002 2.05140 A59 2.11729 0.00001 0.00008 0.00006 0.00014 2.11744 A60 2.11448 -0.00002 -0.00007 -0.00006 -0.00012 2.11435 A61 2.11617 0.00000 -0.00001 0.00003 0.00002 2.11620 A62 2.08240 -0.00001 -0.00005 -0.00004 -0.00009 2.08231 A63 2.08462 0.00001 0.00006 0.00001 0.00007 2.08468 A64 2.11356 -0.00001 -0.00002 -0.00004 -0.00005 2.11350 A65 2.08151 0.00001 0.00007 -0.00001 0.00007 2.08158 A66 2.08812 0.00000 -0.00006 0.00004 -0.00002 2.08810 A67 2.07761 0.00000 -0.00004 -0.00002 -0.00005 2.07756 A68 2.10236 0.00000 0.00005 -0.00002 0.00003 2.10239 A69 2.10321 0.00000 -0.00002 0.00004 0.00002 2.10323 A70 2.10820 -0.00006 -0.00060 0.00015 -0.00045 2.10774 A71 2.07707 0.00009 0.00056 -0.00010 0.00047 2.07754 A72 2.09789 -0.00003 0.00003 -0.00005 -0.00002 2.09787 A73 2.12768 0.00001 -0.00002 0.00003 0.00001 2.12770 A74 2.08260 0.00002 0.00005 0.00001 0.00006 2.08266 A75 2.07282 -0.00003 -0.00003 -0.00004 -0.00007 2.07275 A76 2.03945 0.00000 -0.00003 0.00000 -0.00003 2.03941 A77 2.12414 0.00000 0.00003 -0.00001 0.00002 2.12416 A78 2.11957 0.00000 0.00000 0.00001 0.00001 2.11957 A79 2.12235 0.00000 0.00004 0.00000 0.00004 2.12239 A80 2.24459 -0.00001 -0.00002 0.00003 0.00001 2.24460 A81 1.91598 0.00000 -0.00002 -0.00003 -0.00005 1.91593 A82 2.13308 0.00001 -0.00006 0.00002 -0.00005 2.13303 A83 1.91209 0.00000 0.00003 -0.00002 0.00001 1.91210 A84 2.23782 -0.00001 0.00004 0.00000 0.00004 2.23786 A85 2.04589 0.00000 0.00004 0.00000 0.00004 2.04593 A86 2.11399 -0.00001 0.00005 -0.00002 0.00003 2.11403 A87 2.12268 0.00000 -0.00009 0.00002 -0.00007 2.12261 A88 1.84232 -0.00001 -0.00009 -0.00013 -0.00022 1.84209 A89 1.88632 0.00002 0.00000 -0.00002 -0.00002 1.88630 A90 1.91068 -0.00001 -0.00002 -0.00004 -0.00006 1.91062 A91 1.91250 -0.00001 -0.00005 -0.00002 -0.00007 1.91243 A92 1.90877 -0.00001 -0.00002 -0.00001 -0.00003 1.90874 A93 1.90926 0.00000 0.00006 0.00004 0.00010 1.90936 A94 1.93562 0.00000 0.00002 0.00004 0.00007 1.93569 A95 1.84090 -0.00002 -0.00006 -0.00013 -0.00018 1.84071 D1 0.80588 -0.00001 -0.00281 0.00129 -0.00152 0.80437 D2 -2.73554 0.00001 -0.00456 0.00176 -0.00279 -2.73834 D3 2.97999 0.00000 -0.00282 0.00156 -0.00127 2.97873 D4 -0.56143 0.00002 -0.00457 0.00203 -0.00254 -0.56397 D5 -1.24030 0.00000 -0.00297 0.00161 -0.00135 -1.24165 D6 1.50146 0.00002 -0.00471 0.00209 -0.00263 1.49884 D7 -0.59537 -0.00001 0.00509 -0.00246 0.00263 -0.59274 D8 2.57633 0.00000 0.00499 -0.00206 0.00293 2.57926 D9 -2.80198 -0.00002 0.00487 -0.00273 0.00213 -2.79984 D10 0.36973 0.00000 0.00476 -0.00233 0.00243 0.37215 D11 1.46770 -0.00003 0.00524 -0.00292 0.00231 1.47001 D12 -1.64378 -0.00001 0.00513 -0.00253 0.00261 -1.64117 D13 0.85239 -0.00002 -0.00033 -0.00099 -0.00131 0.85107 D14 -1.29972 -0.00001 -0.00016 -0.00112 -0.00128 -1.30100 D15 2.98416 -0.00002 -0.00021 -0.00112 -0.00133 2.98283 D16 3.04540 0.00001 0.00045 -0.00109 -0.00064 3.04476 D17 0.89329 0.00001 0.00062 -0.00122 -0.00060 0.89269 D18 -1.10601 0.00000 0.00057 -0.00123 -0.00065 -1.10667 D19 -1.22561 0.00001 -0.00006 -0.00090 -0.00096 -1.22657 D20 2.90547 0.00001 0.00011 -0.00103 -0.00092 2.90454 D21 0.90616 0.00000 0.00006 -0.00103 -0.00097 0.90519 D22 -0.30626 -0.00001 -0.00188 0.00027 -0.00162 -0.30788 D23 2.82340 0.00000 -0.00112 0.00036 -0.00075 2.82265 D24 -3.07868 -0.00001 -0.00034 -0.00018 -0.00053 -3.07921 D25 0.05099 0.00000 0.00042 -0.00008 0.00034 0.05132 D26 -0.05584 0.00001 0.00669 -0.00186 0.00484 -0.05100 D27 2.12829 -0.00002 0.00569 -0.00168 0.00402 2.13230 D28 -2.12382 0.00001 0.00628 -0.00183 0.00445 -2.11937 D29 2.69947 0.00000 0.00523 -0.00151 0.00373 2.70320 D30 -1.39959 -0.00003 0.00423 -0.00133 0.00291 -1.39668 D31 0.63149 0.00000 0.00482 -0.00148 0.00334 0.63483 D32 -0.39307 0.00003 0.00434 -0.00074 0.00360 -0.38947 D33 -2.49719 0.00000 0.00390 -0.00083 0.00307 -2.49412 D34 1.79494 -0.00001 0.00406 -0.00091 0.00315 1.79809 D35 2.75986 0.00002 0.00362 -0.00083 0.00278 2.76264 D36 0.65573 -0.00001 0.00318 -0.00093 0.00225 0.65798 D37 -1.33532 -0.00001 0.00333 -0.00100 0.00233 -1.33299 D38 0.60235 -0.00001 -0.00187 -0.00049 -0.00236 0.59999 D39 -2.71436 -0.00001 -0.00458 0.00206 -0.00251 -2.71688 D40 2.67761 0.00000 -0.00155 -0.00043 -0.00197 2.67563 D41 -0.63910 0.00000 -0.00426 0.00213 -0.00213 -0.64123 D42 -1.55440 0.00001 -0.00167 -0.00035 -0.00203 -1.55643 D43 1.41207 0.00001 -0.00439 0.00220 -0.00218 1.40989 D44 -0.08856 -0.00001 -0.00287 0.00206 -0.00081 -0.08937 D45 3.02191 -0.00002 -0.00276 0.00166 -0.00110 3.02080 D46 -3.05107 -0.00001 -0.00009 -0.00056 -0.00065 -3.05172 D47 0.05940 -0.00002 0.00002 -0.00097 -0.00095 0.05845 D48 -1.05078 -0.00001 -0.00291 -0.00038 -0.00329 -1.05407 D49 1.04914 0.00000 -0.00285 -0.00028 -0.00312 1.04602 D50 -3.13972 0.00001 -0.00270 -0.00031 -0.00301 3.14046 D51 1.91799 -0.00001 -0.00550 0.00213 -0.00337 1.91462 D52 -2.26527 0.00000 -0.00544 0.00224 -0.00320 -2.26848 D53 -0.17094 0.00001 -0.00529 0.00221 -0.00309 -0.17403 D54 0.39332 -0.00001 -0.00468 0.00081 -0.00386 0.38946 D55 -2.80303 -0.00002 -0.00395 0.00021 -0.00373 -2.80677 D56 -1.78440 0.00000 -0.00424 0.00068 -0.00356 -1.78796 D57 1.30243 -0.00001 -0.00351 0.00008 -0.00343 1.29899 D58 2.41650 0.00002 -0.00358 0.00075 -0.00282 2.41368 D59 -0.77985 0.00000 -0.00285 0.00015 -0.00269 -0.78254 D60 -1.41597 0.00002 0.00913 -0.00243 0.00669 -1.40927 D61 1.73276 0.00003 0.00982 -0.00227 0.00754 1.74030 D62 0.73726 0.00000 0.00886 -0.00235 0.00652 0.74378 D63 -2.39720 0.00000 0.00955 -0.00219 0.00737 -2.38983 D64 2.84867 -0.00003 0.00808 -0.00234 0.00574 2.85441 D65 -0.28579 -0.00002 0.00877 -0.00218 0.00659 -0.27920 D66 -0.05268 0.00000 0.00037 0.00004 0.00041 -0.05227 D67 3.09195 0.00000 -0.00021 -0.00022 -0.00043 3.09151 D68 3.13717 0.00002 -0.00026 0.00057 0.00031 3.13748 D69 -0.00138 0.00001 -0.00084 0.00030 -0.00054 -0.00192 D70 -3.08720 0.00000 0.00069 0.00015 0.00085 -3.08635 D71 -0.03474 -0.00002 -0.00876 0.00130 -0.00745 -0.04220 D72 0.00719 -0.00001 0.00134 -0.00037 0.00097 0.00816 D73 3.05965 -0.00003 -0.00811 0.00078 -0.00733 3.05232 D74 -0.58674 0.00001 0.00234 0.00001 0.00234 -0.58440 D75 1.53435 0.00001 0.00228 0.00022 0.00250 1.53685 D76 -2.66401 -0.00001 0.00221 0.00001 0.00221 -2.66180 D77 2.55090 0.00001 0.00310 0.00035 0.00345 2.55435 D78 -1.61119 0.00002 0.00303 0.00056 0.00360 -1.60759 D79 0.47363 0.00000 0.00296 0.00035 0.00332 0.47695 D80 -0.00471 -0.00001 0.00005 -0.00012 -0.00008 -0.00479 D81 3.13407 -0.00001 -0.00006 -0.00016 -0.00021 3.13385 D82 3.14046 -0.00001 -0.00064 -0.00044 -0.00108 3.13938 D83 -0.00395 -0.00001 -0.00074 -0.00047 -0.00121 -0.00516 D84 0.00900 0.00000 0.00075 -0.00010 0.00066 0.00966 D85 -3.14122 0.00000 0.00022 -0.00004 0.00018 -3.14104 D86 -3.13030 0.00000 0.00084 -0.00007 0.00077 -3.12953 D87 0.00267 0.00000 0.00031 -0.00002 0.00029 0.00296 D88 -3.14158 0.00000 -0.00023 0.00001 -0.00021 3.14139 D89 0.00372 -0.00001 -0.00032 0.00004 -0.00028 0.00344 D90 -0.00307 0.00000 -0.00034 -0.00002 -0.00036 -0.00343 D91 -3.14096 0.00000 -0.00043 0.00001 -0.00042 -3.14139 D92 -0.01000 0.00001 -0.00128 0.00028 -0.00100 -0.01100 D93 -3.06222 0.00002 0.00822 -0.00087 0.00734 -3.05488 D94 3.14117 0.00000 -0.00069 0.00022 -0.00047 3.14070 D95 0.08895 0.00002 0.00880 -0.00093 0.00787 0.09682 D96 -0.00004 0.00000 -0.00004 0.00003 -0.00001 -0.00004 D97 3.14096 0.00000 0.00011 0.00003 0.00014 3.14110 D98 3.13077 0.00000 -0.00070 0.00010 -0.00060 3.13017 D99 -0.01142 0.00000 -0.00055 0.00009 -0.00046 -0.01187 D100 -0.00217 0.00000 -0.00019 -0.00001 -0.00020 -0.00237 D101 3.13964 0.00000 -0.00005 -0.00002 -0.00007 3.13957 D102 3.14002 0.00000 -0.00034 -0.00001 -0.00035 3.13967 D103 -0.00136 0.00000 -0.00020 -0.00001 -0.00021 -0.00157 D104 0.00175 0.00000 0.00015 -0.00003 0.00013 0.00188 D105 -3.14114 0.00000 0.00023 0.00001 0.00024 -3.14090 D106 -3.14006 0.00000 0.00001 -0.00002 -0.00001 -3.14007 D107 0.00024 0.00000 0.00009 0.00001 0.00010 0.00035 D108 0.00096 0.00000 0.00012 0.00004 0.00016 0.00113 D109 3.13885 0.00000 0.00021 0.00001 0.00023 3.13908 D110 -3.13933 0.00000 0.00004 0.00001 0.00005 -3.13928 D111 -0.00144 0.00000 0.00013 -0.00002 0.00011 -0.00133 D112 3.14073 0.00000 0.00073 0.00002 0.00074 3.14147 D113 -0.01480 0.00000 0.00082 -0.00011 0.00072 -0.01408 D114 -0.00808 -0.00001 0.00003 -0.00014 -0.00011 -0.00819 D115 3.11958 -0.00001 0.00013 -0.00027 -0.00014 3.11944 D116 3.13878 -0.00001 -0.00105 -0.00006 -0.00111 3.13767 D117 -0.04018 0.00000 -0.00116 0.00017 -0.00099 -0.04117 D118 0.00428 0.00000 -0.00036 0.00009 -0.00027 0.00401 D119 3.10851 0.00001 -0.00047 0.00033 -0.00015 3.10836 D120 0.00532 0.00001 0.00032 0.00012 0.00044 0.00577 D121 3.13823 0.00000 0.00012 -0.00001 0.00011 3.13834 D122 -3.12241 0.00001 0.00022 0.00024 0.00047 -3.12194 D123 0.01049 0.00000 0.00002 0.00011 0.00014 0.01063 D124 0.00095 -0.00001 -0.00035 -0.00005 -0.00040 0.00055 D125 3.11521 -0.00001 -0.00010 -0.00024 -0.00034 3.11487 D126 -3.13198 0.00000 -0.00015 0.00008 -0.00007 -3.13205 D127 -0.01772 0.00000 0.00010 -0.00011 -0.00001 -0.01773 D128 -0.00463 0.00000 0.00002 0.00000 0.00002 -0.00461 D129 3.11741 0.00000 0.00020 -0.00019 0.00001 3.11741 D130 -3.12353 0.00000 -0.00019 0.00016 -0.00003 -3.12356 D131 -0.00149 0.00000 -0.00001 -0.00003 -0.00004 -0.00153 D132 3.03557 -0.00001 -0.00055 -0.00060 -0.00115 3.03442 D133 -0.13076 -0.00001 -0.00032 -0.00077 -0.00109 -0.13185 D134 0.00190 0.00000 0.00034 -0.00002 0.00032 0.00222 D135 -3.10212 0.00000 0.00045 -0.00026 0.00019 -3.10193 D136 -3.11624 0.00001 0.00013 0.00021 0.00034 -3.11590 D137 0.06292 0.00000 0.00024 -0.00002 0.00021 0.06313 D138 0.13336 0.00001 0.00033 0.00082 0.00115 0.13452 D139 -3.02928 0.00000 0.00052 0.00061 0.00113 -3.02815 D140 -0.21325 -0.00002 -0.00053 -0.00131 -0.00184 -0.21508 D141 -2.29085 -0.00001 -0.00050 -0.00126 -0.00176 -2.29260 D142 1.86599 0.00000 -0.00048 -0.00128 -0.00176 1.86422 D143 0.21227 0.00001 0.00053 0.00129 0.00181 0.21408 D144 2.29108 0.00001 0.00049 0.00122 0.00172 2.29280 D145 -1.86901 0.00001 0.00055 0.00129 0.00185 -1.86716 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.030272 0.001800 NO RMS Displacement 0.006675 0.001200 NO Predicted change in Energy=-8.151991D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.396870 -0.566692 0.179316 2 7 0 -0.062578 0.168854 1.385447 3 6 0 0.382359 1.445639 1.582203 4 6 0 1.616681 1.867621 0.792842 5 7 0 2.453303 0.771375 0.337840 6 6 0 1.915636 -0.424835 -0.033700 7 8 0 2.564231 -1.334422 -0.537902 8 6 0 3.857706 1.052745 0.076431 9 1 0 3.966520 1.812948 -0.708715 10 1 0 4.345610 1.418042 0.987547 11 1 0 4.331660 0.128262 -0.251955 12 1 0 2.198915 2.509077 1.460116 13 1 0 1.287831 2.502667 -0.047160 14 8 0 -0.154647 2.252336 2.334326 15 6 0 -1.323689 -0.177739 2.114463 16 6 0 -2.021961 -1.286008 1.394263 17 6 0 -1.439474 -2.177519 0.536480 18 6 0 0.010976 -2.053906 0.194626 19 1 0 0.654926 -2.591552 0.903011 20 1 0 0.244109 -2.462429 -0.791836 21 6 0 -2.461937 -3.105276 0.130026 22 6 0 -3.657163 -2.710783 0.797933 23 7 0 -3.360325 -1.591826 1.555986 24 1 0 -3.991555 -1.130192 2.192878 25 6 0 -4.862931 -3.398259 0.633711 26 6 0 -4.864723 -4.499503 -0.216030 27 6 0 -3.694774 -4.905666 -0.889037 28 6 0 -2.497472 -4.219936 -0.724475 29 1 0 -1.600334 -4.542932 -1.246428 30 1 0 -3.732868 -5.770360 -1.545839 31 1 0 -5.786114 -5.056184 -0.363238 32 1 0 -5.766596 -3.085484 1.150485 33 6 0 -1.056354 -0.515032 3.588668 34 6 0 -0.595683 -1.782375 3.960544 35 6 0 -0.343193 -2.116725 5.301537 36 6 0 -0.577975 -1.134765 6.244176 37 6 0 -1.043419 0.126546 5.883278 38 6 0 -1.291465 0.471136 4.570482 39 1 0 -1.618956 1.466819 4.296859 40 8 0 -1.219097 0.893685 7.013184 41 6 0 -0.671107 0.124567 8.087767 42 8 0 -0.442135 -1.207042 7.609954 43 1 0 -1.384961 0.094939 8.915958 44 1 0 0.283177 0.566761 8.407978 45 1 0 0.011137 -3.101416 5.586501 46 1 0 -0.439368 -2.536702 3.195909 47 1 0 -1.941272 0.728349 2.097412 48 1 0 -0.089721 -0.120041 -0.704405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.485555 0.000000 3 C 2.453116 1.366332 0.000000 4 C 2.791099 2.461077 1.524700 0.000000 5 N 2.458550 2.791088 2.508362 1.452142 0.000000 6 C 1.540178 2.505948 2.908737 2.455178 1.363102 7 O 2.408581 3.585978 4.121183 3.594692 2.283333 8 C 3.822374 4.226513 3.807854 2.489872 1.455971 9 H 4.381059 4.829305 4.269593 2.789158 2.114231 10 H 4.492767 4.599013 4.007709 2.772559 2.102647 11 H 4.018896 4.689570 4.549351 3.389407 2.071154 12 H 3.787898 3.255238 2.108479 1.093489 2.084185 13 H 3.204071 3.053302 2.142898 1.103191 2.122245 14 O 3.590983 2.291232 1.226713 2.379449 3.602860 15 C 2.618474 1.497328 2.414385 3.817847 4.280523 16 C 2.800760 2.440468 3.643895 4.852504 5.037544 17 C 2.468702 2.849922 4.188065 5.076314 4.887653 18 C 1.536539 2.522722 3.782870 4.279547 3.737336 19 H 2.165729 2.892645 4.102987 4.563039 3.855237 20 H 2.135483 3.429033 4.574731 4.810872 4.076051 21 C 3.823560 4.248874 5.559646 6.465613 6.263481 22 C 4.627635 4.643116 5.848817 6.983927 7.048043 23 N 4.130695 3.742220 4.820225 6.109071 6.392720 24 H 4.861095 4.216198 5.112627 6.511474 6.970891 25 C 5.990806 6.027668 7.202503 8.351059 8.426189 26 C 6.580856 6.886137 8.130820 9.141482 9.035621 27 C 6.058846 6.642053 7.941606 8.770272 8.457710 28 C 4.747656 5.444442 6.761133 7.502456 7.109984 29 H 4.672478 5.611807 6.913407 7.456741 6.869042 30 H 6.863603 7.572167 8.876394 9.613836 9.198437 31 H 7.660235 7.944670 9.171069 10.201812 10.116321 32 H 6.728729 6.571281 7.650300 8.897973 9.116056 33 C 3.706510 2.511867 3.152781 4.542994 4.953829 34 C 4.093988 3.274541 4.127123 5.315201 5.379772 35 C 5.402541 4.542948 5.200991 6.328068 6.387472 36 C 6.168919 5.056906 5.414306 6.599081 6.907012 37 C 5.923698 4.603730 4.719332 6.001668 6.587470 38 C 4.817666 3.427242 3.561061 4.967701 5.659390 39 H 5.015266 3.547302 3.372695 4.786243 5.721955 40 O 7.172574 5.790885 5.689014 6.905277 7.619824 41 C 8.010120 6.730035 6.721413 7.841437 8.381031 42 O 7.505222 6.386050 6.637039 7.756628 8.073496 43 H 8.941007 7.646094 7.663666 8.839529 9.421993 44 H 8.307137 7.042288 6.882839 7.839692 8.359333 45 H 5.984251 5.324373 6.070248 7.088601 6.964993 46 H 3.698658 3.277160 4.374737 5.422188 5.242088 47 H 3.289854 2.085526 2.485801 3.957130 4.733945 48 H 1.103282 2.109900 2.811190 3.017343 2.889268 6 7 8 9 10 6 C 0.000000 7 O 1.225660 0.000000 8 C 2.442746 2.783711 0.000000 9 H 3.109573 3.449859 1.098273 0.000000 10 H 3.216196 3.616125 1.096187 1.782404 0.000000 11 H 2.488117 2.311929 1.089559 1.783291 1.788881 12 H 3.304478 4.347185 2.605202 2.883201 2.453971 13 H 2.994093 4.073485 2.953271 2.844071 3.405443 14 O 4.130479 5.339178 4.757739 5.141709 4.770971 15 C 3.894726 4.846533 5.702151 6.318186 5.996449 16 C 4.276140 4.976823 6.463508 7.063140 6.929882 17 C 3.828025 4.230221 6.221444 6.833675 6.826326 18 C 2.516691 2.751975 4.945966 5.604900 5.610009 19 H 2.676094 2.702231 4.921578 5.741422 5.450242 20 H 2.742364 2.592268 5.115508 5.669401 5.920015 21 C 5.135632 5.370700 7.565044 8.137411 8.218177 22 C 6.080565 6.510344 8.435518 8.991923 9.007082 23 N 5.632472 6.288958 7.828334 8.390710 8.292398 24 H 6.352172 7.104732 8.417569 8.967289 8.800832 25 C 7.432070 7.797105 9.806707 10.340115 10.398037 26 C 7.912613 8.081504 10.343779 10.866491 11.013454 27 C 7.230916 7.214723 9.668233 10.191551 10.399934 28 C 5.861355 5.829394 8.296439 8.841896 9.030259 29 H 5.549007 5.304729 7.927910 8.466180 8.710804 30 H 7.922550 7.768330 10.334570 10.839184 11.106438 31 H 8.993050 9.143866 11.424342 11.933909 12.099258 32 H 8.215718 8.678684 10.531178 11.053723 11.070907 33 C 4.686407 5.550551 6.240330 7.008298 6.299509 34 C 4.909544 5.515591 6.554152 7.452652 6.595283 35 C 6.035690 6.569944 7.415850 8.374908 7.286286 36 C 6.792188 7.477293 7.905792 8.813860 7.641378 37 C 6.638574 7.508737 7.654956 8.449722 7.394442 38 C 5.682144 6.649964 6.859208 7.570785 6.746159 39 H 5.901308 6.980038 6.926565 7.508203 6.821288 40 O 7.824553 8.734812 8.597545 9.346839 8.218833 41 C 8.541154 9.327284 9.249496 10.086441 8.789405 42 O 8.037187 8.685737 8.963774 9.887205 8.583113 43 H 9.553035 10.344789 10.321831 11.145592 9.871663 44 H 8.655063 9.425841 9.078993 9.911311 8.502402 45 H 6.509828 6.866504 7.900254 8.912113 7.769397 46 H 4.520664 4.940489 6.409378 7.319658 6.588845 47 H 4.554911 5.612439 6.149614 6.629684 6.421243 48 H 2.136400 2.923339 4.191338 4.493279 4.990046 11 12 13 14 15 11 H 0.000000 12 H 3.626027 0.000000 13 H 3.865830 1.761249 0.000000 14 O 5.597096 2.523769 2.795511 0.000000 15 C 6.138122 4.478380 4.321715 2.705598 0.000000 16 C 6.714067 5.676513 5.233209 4.109800 1.494835 17 C 6.264523 6.004596 5.448208 4.950419 2.550012 18 C 4.861029 5.216259 4.738267 4.811389 2.997851 19 H 4.716959 5.358235 5.220580 5.115400 3.347989 20 H 4.869418 5.797278 5.127970 5.671058 4.015517 21 C 7.533567 7.417118 6.748420 6.235906 3.715383 22 C 8.543052 7.872680 7.235137 6.265834 3.687095 23 N 8.086655 6.908817 6.398461 5.065547 2.541540 24 H 8.765662 7.218251 6.788767 5.116969 2.833871 25 C 9.887429 9.243876 8.550812 7.549123 5.009053 26 C 10.295192 10.090820 9.322705 8.618380 6.053740 27 C 9.495786 9.758714 8.967636 8.611594 6.082462 28 C 8.109694 8.491649 7.744718 7.532290 5.077075 29 H 7.615614 8.455206 7.708450 7.815848 5.516071 30 H 10.074944 10.619364 9.792672 9.603280 7.104883 31 H 11.369266 11.149820 10.357453 9.612738 7.060557 32 H 10.689704 9.738806 9.078916 7.835035 5.396634 33 C 6.647925 4.926738 5.274557 3.169349 1.535746 34 C 6.758283 5.698989 6.162053 4.372412 2.552032 35 C 7.598387 6.528160 7.253108 5.284749 3.857263 36 C 8.240113 6.623891 7.502869 5.190239 4.304244 37 C 8.156750 5.979427 6.800792 4.231307 3.791452 38 C 7.415727 5.100033 5.665907 3.076593 2.540493 39 H 7.608764 4.869246 5.328498 2.571532 2.748564 40 O 9.174913 6.717802 7.663026 4.987053 5.015611 41 C 9.725156 7.605831 8.698841 6.155990 6.016445 42 O 9.294179 7.655403 8.682518 6.315235 5.660125 43 H 10.804235 8.617529 9.658077 7.034622 6.807234 44 H 9.569584 7.464277 8.731920 6.318394 6.537938 45 H 7.948919 7.300072 8.048219 6.266321 4.731247 46 H 6.461618 5.952596 6.236662 4.874246 2.741579 47 H 6.725274 4.551735 4.263156 2.360232 1.096674 48 H 4.451402 4.103081 3.034504 3.855680 3.077665 16 17 18 19 20 16 C 0.000000 17 C 1.367434 0.000000 18 C 2.482263 1.495309 0.000000 19 H 3.018527 2.166167 1.097973 0.000000 20 H 3.361260 2.163342 1.092863 1.748699 0.000000 21 C 2.258674 1.439224 2.687908 3.252115 2.930147 22 C 2.249329 2.295838 3.775011 4.315017 4.220067 23 N 1.382352 2.252132 3.665036 4.189042 4.388868 24 H 2.131048 3.217712 4.567988 5.038762 5.350161 25 C 3.620933 3.635893 5.074943 5.583014 5.384219 26 C 4.582673 4.205973 5.470103 5.946349 5.530044 27 C 4.594963 3.815921 4.799942 5.242752 4.636124 28 C 3.650081 2.623134 3.439294 3.903583 3.257243 29 H 4.214092 2.966448 3.296696 3.676162 2.817288 30 H 5.628571 4.743860 5.554963 5.945959 5.227549 31 H 5.609981 5.290509 6.552186 7.011761 6.578362 32 H 4.161710 4.463786 5.946272 6.445243 6.347391 33 C 2.518376 3.496641 3.876448 3.801732 4.967129 34 C 2.977659 3.548568 3.824121 3.401073 4.873688 35 C 4.333029 4.889918 5.119563 4.535277 6.131364 36 C 5.062571 5.865774 6.147254 5.671888 7.207216 37 C 4.806674 5.835566 6.182789 5.922457 7.274453 38 C 3.702641 4.828090 5.217308 5.159345 6.302241 39 H 4.020638 5.239644 5.646282 5.758396 6.693640 40 O 6.080126 7.171371 7.529549 7.279633 8.621068 41 C 6.972627 7.931704 8.216609 7.794639 9.293950 42 O 6.413805 7.209060 7.477270 6.935668 8.522734 43 H 7.673896 8.682321 9.089984 8.694004 10.170313 44 H 7.611742 8.512291 8.625610 8.150931 9.685768 45 H 5.000406 5.334845 5.492686 4.754945 6.414496 46 H 2.704583 2.863876 3.073045 2.541234 4.046575 47 H 2.135079 3.336522 3.895229 4.380477 4.827495 48 H 3.081791 2.755875 2.135001 3.040831 2.367672 21 22 23 24 25 21 C 0.000000 22 C 1.424883 0.000000 23 N 2.265170 1.383771 0.000000 24 H 3.239760 2.134469 1.008558 0.000000 25 C 2.470690 1.397665 2.524206 2.886941 0.000000 26 C 2.799466 2.384500 3.722612 4.232909 1.390971 27 C 2.408273 2.768536 4.131770 4.882671 2.440415 28 C 1.404956 2.437242 3.584965 4.504414 2.848722 29 H 2.168834 3.430267 4.433973 5.403107 3.935701 30 H 3.395064 3.854868 5.217302 5.964568 3.413845 31 H 3.885809 3.373671 4.644313 5.016730 2.143569 32 H 3.458685 2.171267 2.861045 2.839105 1.086966 33 C 4.543922 4.401560 3.255698 3.307879 5.615586 34 C 4.461596 4.498523 3.668986 3.883547 5.646973 35 C 5.675458 5.622966 4.838156 4.893623 6.622610 36 C 6.694404 6.451883 5.470786 5.297694 7.413607 37 C 6.749576 6.383011 5.200607 4.887735 7.387211 38 C 5.820513 5.472958 4.197998 3.937987 6.574630 39 H 6.243169 5.818001 4.460949 4.098833 6.900073 40 O 8.056935 7.587207 6.367389 5.917597 8.508584 41 C 8.772947 8.372420 7.269255 6.881098 9.249035 42 O 7.976980 7.681228 6.731598 6.476804 8.544755 43 H 9.412431 8.884667 7.804898 7.314034 9.638171 44 H 9.462769 9.175040 8.055086 7.731782 10.131291 45 H 5.990762 6.044783 5.467236 5.605706 6.955199 46 H 3.716678 4.016814 3.480536 3.949984 5.184115 47 H 4.340320 4.057161 2.773097 2.768925 5.263782 48 H 3.903243 4.657854 4.239383 4.963765 5.943130 26 27 28 29 30 26 C 0.000000 27 C 1.409499 0.000000 28 C 2.437325 1.389546 0.000000 29 H 3.423426 2.155454 1.087023 0.000000 30 H 2.159760 1.086524 2.145846 2.478695 0.000000 31 H 1.086519 2.161672 3.412473 4.308620 2.474754 32 H 2.163374 3.430038 3.935686 5.022657 4.314483 33 C 6.697419 6.803585 5.865691 6.316490 7.819550 34 C 6.561346 6.548110 5.613190 5.978508 7.487737 35 C 7.520998 7.571954 6.736262 7.095261 8.469091 36 C 8.451741 8.649673 7.859061 8.292766 9.598251 37 C 8.555948 8.844042 8.041677 8.540895 9.858925 38 C 7.770851 8.030706 7.176153 7.685878 9.073373 39 H 8.154641 8.474143 7.637065 8.175909 9.538474 40 O 9.728238 10.109725 9.362410 9.895623 11.134874 41 C 10.388527 10.725149 9.993294 10.477414 11.701748 42 O 9.573171 9.823050 9.097507 9.534416 10.746223 43 H 10.798650 11.246298 10.620441 11.172749 12.221440 44 H 11.249064 11.498089 10.679240 11.084410 12.464598 45 H 7.707011 7.676046 6.882777 7.166849 8.485936 46 H 5.922642 5.735542 4.736927 5.010705 6.617239 47 H 6.420982 6.613302 5.723454 6.251712 7.662656 48 H 6.497603 5.994389 4.754661 4.705072 6.775443 31 32 33 34 35 31 H 0.000000 32 H 2.485035 0.000000 33 C 7.655733 5.893924 0.000000 34 C 7.506896 6.027675 1.398809 0.000000 35 C 8.387817 6.898044 2.451109 1.404921 0.000000 36 C 9.282250 7.528132 2.768508 2.373749 1.381280 37 C 9.400681 7.417874 2.382651 2.746152 2.420950 38 C 8.665722 6.661285 1.411299 2.436072 2.851435 39 H 9.035003 6.915637 2.178484 3.423077 3.934302 40 O 10.519990 8.419309 3.706519 4.107135 3.572046 41 C 11.154504 9.186638 4.560635 4.547097 3.590821 42 O 10.341460 8.579228 4.126364 3.697672 2.483163 43 H 11.489460 9.466593 5.372157 5.357555 4.363574 44 H 12.057697 10.129652 5.117653 5.105929 4.152519 45 H 8.533969 7.284276 3.438059 2.179870 1.084607 46 H 6.899493 5.732737 2.149902 1.085408 2.149255 47 H 7.368747 5.484076 2.133757 3.403763 4.573260 48 H 7.545250 6.667936 4.418243 4.978062 6.334219 36 37 38 39 40 36 C 0.000000 37 C 1.392045 0.000000 38 C 2.426775 1.379747 0.000000 39 H 3.412319 2.155064 1.083285 0.000000 40 O 2.262084 1.376973 2.480036 2.804780 0.000000 41 C 2.234596 2.235708 3.588349 4.131712 1.430582 42 O 1.374418 2.263053 3.574357 4.417130 2.317943 43 H 3.049888 3.052015 4.362731 4.824198 2.070279 44 H 2.884236 2.885785 4.149098 4.618389 2.075851 45 H 2.155761 3.408797 3.936012 5.018879 4.416982 46 H 3.358060 3.831412 3.415056 4.316445 5.191062 47 H 4.746095 3.937142 2.569919 2.342390 4.971286 48 H 7.039235 6.660924 5.442252 5.465283 7.865387 41 42 43 44 45 41 C 0.000000 42 O 1.433150 0.000000 43 H 1.093785 2.071165 0.000000 44 H 1.099422 2.075886 1.806473 0.000000 45 H 4.138690 2.808642 4.821935 4.635759 0.000000 46 H 5.573718 4.609967 6.366996 6.108946 2.497356 47 H 6.153229 6.031688 6.870463 6.693096 5.536491 48 H 8.814768 8.392516 9.709544 9.145834 6.962346 46 47 48 46 H 0.000000 47 H 3.758054 0.000000 48 H 4.601625 3.463840 0.000000 Stoichiometry C22H19N3O4 Framework group C1[X(C22H19N3O4)] Deg. of freedom 138 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 1.094417 2.115126 -0.055122 2 7 0 -0.088152 1.437783 -0.646400 3 6 0 -0.999665 2.191379 -1.330577 4 6 0 -0.960492 3.696218 -1.088431 5 7 0 -0.345056 4.096063 0.164597 6 6 0 0.701648 3.401999 0.694438 7 8 0 1.330797 3.768380 1.680430 8 6 0 -0.726691 5.383348 0.727716 9 1 0 -0.480756 6.202152 0.038312 10 1 0 -1.804628 5.404238 0.925814 11 1 0 -0.176699 5.521084 1.658133 12 1 0 -2.000928 4.032505 -1.099473 13 1 0 -0.466496 4.171415 -1.952830 14 8 0 -1.819410 1.730698 -2.118368 15 6 0 -0.104885 -0.022809 -0.975617 16 6 0 1.237935 -0.610646 -0.682678 17 6 0 2.169201 -0.095302 0.175833 18 6 0 1.912822 1.203065 0.871868 19 1 0 1.376600 1.070183 1.820738 20 1 0 2.835559 1.733104 1.120792 21 6 0 3.276867 -1.013879 0.201501 22 6 0 2.937608 -2.083924 -0.676108 23 7 0 1.690873 -1.806202 -1.208408 24 1 0 1.159618 -2.418150 -1.808805 25 6 0 3.793914 -3.166613 -0.895179 26 6 0 5.010114 -3.171436 -0.220172 27 6 0 5.367380 -2.122053 0.650371 28 6 0 4.514409 -1.046480 0.865826 29 1 0 4.798635 -0.243457 1.541094 30 1 0 6.325899 -2.158322 1.160724 31 1 0 5.697045 -4.000202 -0.367815 32 1 0 3.520904 -3.975908 -1.567491 33 6 0 -1.237809 -0.759339 -0.245875 34 6 0 -1.093365 -1.150541 1.089327 35 6 0 -2.113945 -1.825188 1.780029 36 6 0 -3.271759 -2.093467 1.076163 37 6 0 -3.420748 -1.714178 -0.254901 38 6 0 -2.429518 -1.047139 -0.944991 39 1 0 -2.569478 -0.724509 -1.969602 40 8 0 -4.649348 -2.129394 -0.717710 41 6 0 -5.343666 -2.625913 0.430312 42 8 0 -4.398262 -2.757500 1.499337 43 1 0 -5.771521 -3.606277 0.201854 44 1 0 -6.128595 -1.913743 0.722596 45 1 0 -1.997285 -2.129645 2.814470 46 1 0 -0.162934 -0.940319 1.607223 47 1 0 -0.316648 -0.088006 -2.049675 48 1 0 1.765210 2.419513 -0.876472 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1801737 0.1387590 0.0899980 Standard basis: 6-31G(d) (6D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 888 primitive gaussians, 473 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2718.1805964246 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 473 RedAO= T EigKep= 3.45D-04 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-13362/179473/Gau-10091.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000272 -0.000301 0.001798 Ang= 0.21 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1314.94026909 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0093 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 0.000011688 0.000004510 -0.000031776 2 7 -0.000019858 -0.000043508 0.000055030 3 6 0.000034518 0.000016645 0.000046497 4 6 -0.000009762 0.000010022 -0.000017590 5 7 -0.000013935 -0.000013324 0.000004664 6 6 -0.000000569 0.000008619 -0.000009373 7 8 -0.000016783 -0.000003160 0.000016083 8 6 0.000005576 0.000003332 -0.000001636 9 1 -0.000001892 0.000009035 0.000004971 10 1 0.000000285 0.000002693 0.000004448 11 1 0.000006178 0.000003389 -0.000004884 12 1 -0.000008831 -0.000008993 0.000002108 13 1 -0.000000193 0.000011076 -0.000007167 14 8 -0.000008998 -0.000000393 -0.000027910 15 6 -0.000010923 -0.000007717 -0.000013036 16 6 0.000006101 -0.000004688 -0.000025232 17 6 0.000010241 0.000009493 -0.000009472 18 6 -0.000002459 0.000028179 0.000028330 19 1 -0.000004804 0.000002864 0.000005170 20 1 0.000008365 -0.000007486 -0.000010773 21 6 0.000037784 -0.000003755 -0.000007602 22 6 0.000003920 0.000003751 0.000020738 23 7 -0.000020978 0.000033516 -0.000006570 24 1 0.000008259 -0.000005916 0.000016203 25 6 0.000001258 -0.000004272 -0.000008578 26 6 -0.000002569 -0.000000472 0.000002219 27 6 0.000006432 0.000005930 0.000000426 28 6 -0.000009727 -0.000013823 -0.000005611 29 1 0.000003639 -0.000003599 -0.000006212 30 1 0.000004325 -0.000001574 -0.000004426 31 1 -0.000000001 -0.000001464 -0.000001500 32 1 -0.000003479 -0.000002127 -0.000000085 33 6 -0.000021470 0.000018122 0.000006060 34 6 0.000000778 -0.000001726 0.000008360 35 6 0.000001358 -0.000003027 -0.000011817 36 6 0.000008268 0.000006589 -0.000004545 37 6 0.000017867 -0.000006524 -0.000008741 38 6 -0.000000807 0.000009237 0.000011451 39 1 0.000003210 -0.000007641 -0.000002264 40 8 -0.000018653 -0.000004948 0.000018408 41 6 -0.000002366 0.000002420 0.000001144 42 8 -0.000018280 -0.000007491 0.000005591 43 1 0.000002808 -0.000000311 0.000004121 44 1 0.000008297 -0.000000388 -0.000007207 45 1 0.000002232 -0.000003531 -0.000001429 46 1 0.000012539 -0.000021600 -0.000005429 47 1 -0.000018911 -0.000008036 0.000000598 48 1 0.000010320 0.000002072 -0.000021754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055030 RMS 0.000013398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030365 RMS 0.000008252 Search for a local minimum. Step number 42 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 DE= 1.12D-06 DEPred=-8.15D-07 R=-1.38D+00 Trust test=-1.38D+00 RLast= 3.13D-02 DXMaxT set to 1.53D-01 ITU= -1 1 -1 1 -1 1 1 -1 -1 1 1 1 1 1 1 0 1 1 1 1 ITU= 1 1 1 1 1 0 -1 1 1 0 -1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00044 0.00120 0.00159 0.00300 0.00412 Eigenvalues --- 0.00538 0.00781 0.00820 0.01306 0.01439 Eigenvalues --- 0.01515 0.01702 0.02050 0.02190 0.02545 Eigenvalues --- 0.02621 0.02731 0.02778 0.02810 0.02815 Eigenvalues --- 0.02816 0.02818 0.02820 0.02834 0.02854 Eigenvalues --- 0.02862 0.02866 0.02867 0.02877 0.02927 Eigenvalues --- 0.03035 0.03108 0.03677 0.03769 0.04103 Eigenvalues --- 0.05280 0.05384 0.05865 0.06021 0.06077 Eigenvalues --- 0.06530 0.06842 0.07433 0.07539 0.07610 Eigenvalues --- 0.07788 0.08649 0.09808 0.09970 0.10602 Eigenvalues --- 0.11769 0.11822 0.12035 0.15088 0.15369 Eigenvalues --- 0.15883 0.15930 0.15989 0.16001 0.16001 Eigenvalues --- 0.16009 0.16019 0.16340 0.16643 0.17368 Eigenvalues --- 0.19148 0.19359 0.20044 0.20594 0.21627 Eigenvalues --- 0.22026 0.22375 0.22496 0.23137 0.23534 Eigenvalues --- 0.23814 0.23973 0.24196 0.24636 0.24807 Eigenvalues --- 0.24925 0.25030 0.26011 0.27368 0.28079 Eigenvalues --- 0.28786 0.29338 0.30461 0.30966 0.31396 Eigenvalues --- 0.31647 0.31777 0.31799 0.31955 0.32123 Eigenvalues --- 0.32147 0.32235 0.32250 0.32330 0.32597 Eigenvalues --- 0.32971 0.33240 0.33268 0.33311 0.33333 Eigenvalues --- 0.33369 0.33433 0.33991 0.34451 0.34584 Eigenvalues --- 0.34934 0.36897 0.37588 0.37801 0.39529 Eigenvalues --- 0.41742 0.44414 0.46046 0.48334 0.48695 Eigenvalues --- 0.49731 0.50437 0.50975 0.51450 0.52570 Eigenvalues --- 0.53148 0.53305 0.55159 0.55902 0.56150 Eigenvalues --- 0.56804 0.56850 0.56962 0.57635 0.61202 Eigenvalues --- 0.73568 1.00178 1.00531 En-DIIS/RFO-DIIS IScMMF= 0 using points: 42 41 40 39 38 RFO step: Lambda=-4.37903979D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.27135 -0.10601 -0.12665 0.03172 -0.07041 Iteration 1 RMS(Cart)= 0.00461405 RMS(Int)= 0.00000575 Iteration 2 RMS(Cart)= 0.00000909 RMS(Int)= 0.00000181 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80729 0.00003 -0.00005 0.00009 0.00004 2.80733 R2 2.91051 -0.00002 0.00000 0.00001 0.00001 2.91053 R3 2.90364 -0.00002 0.00000 -0.00007 -0.00007 2.90356 R4 2.08490 0.00001 0.00001 0.00001 0.00002 2.08492 R5 2.58199 0.00002 -0.00007 0.00005 -0.00002 2.58197 R6 2.82954 0.00000 0.00013 -0.00007 0.00005 2.82960 R7 2.88127 0.00000 0.00006 0.00006 0.00012 2.88138 R8 2.31815 -0.00002 0.00002 0.00000 0.00002 2.31817 R9 2.74415 0.00000 0.00002 0.00006 0.00008 2.74423 R10 2.06639 -0.00001 -0.00003 -0.00003 -0.00006 2.06634 R11 2.08473 0.00001 0.00003 0.00000 0.00003 2.08476 R12 2.57589 -0.00001 0.00003 -0.00003 0.00000 2.57589 R13 2.75139 0.00001 -0.00003 0.00000 -0.00003 2.75135 R14 2.31616 -0.00001 -0.00001 -0.00002 -0.00003 2.31613 R15 2.07543 0.00000 0.00001 -0.00001 -0.00001 2.07543 R16 2.07149 0.00000 -0.00001 0.00002 0.00002 2.07151 R17 2.05897 0.00000 0.00001 0.00000 0.00001 2.05898 R18 2.82483 -0.00002 -0.00003 -0.00002 -0.00005 2.82478 R19 2.90214 0.00001 0.00008 -0.00001 0.00007 2.90221 R20 2.07241 0.00000 -0.00004 0.00000 -0.00004 2.07237 R21 2.58408 0.00000 0.00003 -0.00003 0.00001 2.58408 R22 2.61227 -0.00001 -0.00002 0.00002 0.00000 2.61227 R23 2.82572 -0.00001 0.00002 0.00002 0.00004 2.82577 R24 2.71974 0.00000 0.00001 0.00000 0.00001 2.71975 R25 2.07487 0.00000 -0.00002 0.00000 -0.00001 2.07486 R26 2.06521 0.00001 0.00000 0.00003 0.00003 2.06524 R27 2.69264 0.00003 0.00000 0.00003 0.00003 2.69267 R28 2.65498 0.00002 -0.00001 0.00002 0.00001 2.65499 R29 2.61495 0.00000 -0.00003 0.00005 0.00002 2.61497 R30 2.64120 0.00001 0.00004 -0.00001 0.00003 2.64123 R31 1.90590 0.00000 0.00000 0.00003 0.00003 1.90593 R32 2.62855 0.00000 -0.00001 0.00000 -0.00001 2.62854 R33 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R34 2.66357 0.00000 0.00001 0.00000 0.00001 2.66358 R35 2.05322 0.00000 0.00001 0.00000 0.00000 2.05323 R36 2.62586 0.00000 0.00000 -0.00001 0.00000 2.62586 R37 2.05323 0.00000 0.00000 0.00000 0.00000 2.05324 R38 2.05418 0.00000 0.00000 0.00000 0.00000 2.05418 R39 2.64337 0.00002 0.00000 0.00001 0.00001 2.64337 R40 2.66697 0.00001 0.00010 0.00000 0.00010 2.66707 R41 2.65492 -0.00001 0.00004 -0.00002 0.00003 2.65494 R42 2.05112 0.00002 -0.00001 0.00002 0.00001 2.05113 R43 2.61024 0.00000 -0.00005 0.00001 -0.00004 2.61021 R44 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R45 2.63058 0.00000 0.00005 -0.00001 0.00004 2.63063 R46 2.59727 0.00001 0.00000 0.00003 0.00002 2.59730 R47 2.60734 0.00001 -0.00003 0.00002 -0.00001 2.60733 R48 2.60210 0.00001 0.00000 0.00002 0.00002 2.60212 R49 2.04711 -0.00001 -0.00002 -0.00001 -0.00003 2.04708 R50 2.70341 0.00000 -0.00002 0.00000 -0.00002 2.70339 R51 2.70826 0.00000 -0.00003 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-0.00001 -0.00056 -0.00078 -0.00134 1.86288 D143 0.21408 0.00001 0.00052 0.00074 0.00126 0.21534 D144 2.29280 0.00001 0.00051 0.00075 0.00126 2.29406 D145 -1.86716 0.00001 0.00053 0.00079 0.00132 -1.86584 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.022878 0.001800 NO RMS Displacement 0.004615 0.001200 NO Predicted change in Energy=-1.738636D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.397225 -0.567966 0.181543 2 7 0 -0.064664 0.169388 1.385660 3 6 0 0.378517 1.447145 1.579993 4 6 0 1.612339 1.868825 0.789573 5 7 0 2.451718 0.772390 0.340000 6 6 0 1.916434 -0.425919 -0.028200 7 8 0 2.567260 -1.336813 -0.527104 8 6 0 3.856441 1.054568 0.081300 9 1 0 3.966386 1.812507 -0.705871 10 1 0 4.341726 1.423123 0.992515 11 1 0 4.332214 0.129605 -0.243105 12 1 0 2.192640 2.514464 1.454443 13 1 0 1.282563 2.499382 -0.053466 14 8 0 -0.159662 2.254748 2.330317 15 6 0 -1.325564 -0.177993 2.114726 16 6 0 -2.023433 -1.286020 1.393819 17 6 0 -1.439885 -2.178043 0.537282 18 6 0 0.011283 -2.055113 0.198139 19 1 0 0.653710 -2.591772 0.908641 20 1 0 0.246355 -2.465075 -0.787280 21 6 0 -2.461981 -3.105658 0.129567 22 6 0 -3.658151 -2.710508 0.795428 23 7 0 -3.362127 -1.591409 1.553609 24 1 0 -3.994385 -1.128971 2.188921 25 6 0 -4.863903 -3.397623 0.629464 26 6 0 -4.864698 -4.499148 -0.219903 27 6 0 -3.693798 -4.905971 -0.890867 28 6 0 -2.496522 -4.220613 -0.724595 29 1 0 -1.598654 -4.544102 -1.244992 30 1 0 -3.731147 -5.770869 -1.547443 31 1 0 -5.786058 -5.055533 -0.368428 32 1 0 -5.768310 -3.084360 1.144645 33 6 0 -1.057721 -0.515731 3.588774 34 6 0 -0.601058 -1.784527 3.960649 35 6 0 -0.347514 -2.119004 5.301425 36 6 0 -0.577029 -1.135631 6.243859 37 6 0 -1.038500 0.127173 5.882990 38 6 0 -1.287627 0.471888 4.570439 39 1 0 -1.612124 1.468514 4.296737 40 8 0 -1.209608 0.895518 7.012791 41 6 0 -0.661656 0.125342 8.086624 42 8 0 -0.439263 -1.207599 7.609473 43 1 0 -1.373294 0.099344 8.916819 44 1 0 0.295284 0.564098 8.403683 45 1 0 0.003670 -3.104834 5.586352 46 1 0 -0.448798 -2.539898 3.196218 47 1 0 -1.943301 0.727972 2.098066 48 1 0 -0.087530 -0.122525 -0.703807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.485575 0.000000 3 C 2.452893 1.366322 0.000000 4 C 2.790010 2.460843 1.524761 0.000000 5 N 2.458171 2.790913 2.508194 1.452185 0.000000 6 C 1.540184 2.505622 2.908580 2.455011 1.363101 7 O 2.408808 3.585294 4.120785 3.594667 2.283409 8 C 3.822152 4.226105 3.807381 2.490112 1.455953 9 H 4.380989 4.829462 4.269832 2.789455 2.114216 10 H 4.492349 4.598118 4.006585 2.772974 2.102703 11 H 4.018839 4.689029 4.548770 3.389547 2.071099 12 H 3.787501 3.255693 2.108548 1.093458 2.084209 13 H 3.201199 3.052045 2.143056 1.103209 2.122320 14 O 3.590970 2.291315 1.226722 2.379668 3.602506 15 C 2.618640 1.497357 2.414727 3.817954 4.280273 16 C 2.800857 2.440298 3.643380 4.851495 5.037316 17 C 2.468576 2.849809 4.187579 5.075122 4.887591 18 C 1.536500 2.522772 3.782881 4.279073 3.737729 19 H 2.165698 2.892683 4.103570 4.563998 3.856652 20 H 2.135510 3.429111 4.574594 4.809893 4.076219 21 C 3.823302 4.248626 5.558792 6.463836 6.263223 22 C 4.627463 4.642772 5.847761 6.982006 7.047587 23 N 4.130706 3.741908 4.819328 6.107560 6.392275 24 H 4.861124 4.215883 5.111697 6.510017 6.970360 25 C 5.990581 6.027280 7.201267 8.348822 8.425622 26 C 6.580515 6.885738 8.129534 9.139045 9.035073 27 C 6.058450 6.641721 7.940465 8.767944 8.457315 28 C 4.747282 5.444192 6.760211 7.500447 7.109748 29 H 4.672065 5.611635 6.912653 7.454902 6.868973 30 H 6.863166 7.571846 8.875242 9.611421 9.198070 31 H 7.659877 7.944242 9.169686 10.199215 10.115706 32 H 6.728567 6.570886 7.649022 8.895735 9.115417 33 C 3.705242 2.511824 3.154499 4.544322 4.952771 34 C 4.093682 3.276594 4.131681 5.319947 5.382040 35 C 5.401254 4.544222 5.205151 6.332505 6.388395 36 C 6.166287 5.056450 5.416220 6.600707 6.904303 37 C 5.920391 4.601751 4.718691 6.000267 6.581995 38 C 4.814814 3.424903 3.559484 4.965500 5.654168 39 H 5.011941 3.543547 3.368057 4.780963 5.714469 40 O 7.168657 5.788156 5.686978 6.902112 7.612266 41 C 8.005761 6.727648 6.720518 7.839499 8.373884 42 O 7.502198 6.385316 6.638603 7.757866 8.069904 43 H 8.937845 7.644329 7.662533 8.837262 9.415175 44 H 8.300334 7.038324 6.881093 7.836557 8.349645 45 H 5.983523 5.326445 6.075519 7.094660 6.967784 46 H 3.700343 3.281145 4.380997 5.429279 5.248068 47 H 3.290984 2.085381 2.485246 3.956802 4.733810 48 H 1.103291 2.109884 2.810126 3.014169 2.887592 6 7 8 9 10 6 C 0.000000 7 O 1.225646 0.000000 8 C 2.442839 2.784034 0.000000 9 H 3.109999 3.450758 1.098270 0.000000 10 H 3.216031 3.615967 1.096197 1.782418 0.000000 11 H 2.488129 2.312163 1.089566 1.783295 1.788865 12 H 3.304599 4.347322 2.604814 2.881991 2.454174 13 H 2.993296 4.073226 2.954742 2.846109 3.407475 14 O 4.130224 5.338564 4.756847 5.141817 4.769047 15 C 3.894117 4.845225 5.701509 6.318433 5.995090 16 C 4.276033 4.976644 6.463279 7.063108 6.929339 17 C 3.828130 4.230578 6.221637 6.833570 6.826614 18 C 2.516963 2.752263 4.946616 5.605226 5.610873 19 H 2.676389 2.701473 4.923187 5.742660 5.452327 20 H 2.742903 2.593697 5.116154 5.669476 5.920964 21 C 5.135796 5.371525 7.565200 8.136965 8.218574 22 C 6.080601 6.510904 8.435335 8.991392 9.006874 23 N 5.632379 6.289023 7.827938 8.390411 8.291657 24 H 6.351983 7.104588 8.416970 8.966939 8.799734 25 C 7.432127 7.797870 9.806472 10.339371 10.397837 26 C 7.912755 8.082619 10.343730 10.865597 11.013696 27 C 7.231166 7.216097 9.668466 10.190711 10.400683 28 C 5.861642 5.830711 8.296815 8.841271 9.031160 29 H 5.549401 5.306308 7.928569 8.465624 8.712194 30 H 7.922863 7.769934 10.334935 10.838259 11.107483 31 H 8.993190 9.145052 11.424245 11.932896 12.099469 32 H 8.215726 8.679308 10.530777 11.052964 11.070382 33 C 4.683605 5.545729 6.238365 7.007590 6.297121 34 C 4.908614 5.511679 6.555845 7.454971 6.597722 35 C 6.032984 6.563496 7.415828 8.375805 7.287135 36 C 6.786735 7.468130 7.901251 8.810952 7.636621 37 C 6.631720 7.498937 7.647230 8.444070 7.385327 38 C 5.676226 6.642025 6.852250 7.565802 6.737655 39 H 5.894461 6.971839 6.917114 7.500946 6.809425 40 O 7.816257 8.723419 8.586950 9.338603 8.206058 41 C 8.532338 9.314510 9.239149 10.078356 8.777496 42 O 8.030839 8.675238 8.957893 9.883102 8.576868 43 H 9.545238 10.333353 10.311594 11.137471 9.859433 44 H 8.643200 9.409266 9.065565 9.900479 8.487462 45 H 6.508336 6.860921 7.902536 8.914899 7.773317 46 H 4.523284 4.940359 6.415449 7.325542 6.596283 47 H 4.555219 5.612487 6.149067 6.630436 6.419271 48 H 2.136438 2.924659 4.190090 4.492058 4.988471 11 12 13 14 15 11 H 0.000000 12 H 3.625879 0.000000 13 H 3.866805 1.761323 0.000000 14 O 5.596042 2.523477 2.796834 0.000000 15 C 6.137136 4.479181 4.321078 2.706295 0.000000 16 C 6.713997 5.676498 5.230058 4.109465 1.494808 17 C 6.265091 6.004669 5.444172 4.950109 2.549823 18 C 4.861906 5.217054 4.735281 4.811476 2.997340 19 H 4.718453 5.360956 5.219287 5.115808 3.346416 20 H 4.870598 5.797340 5.124260 5.671066 4.015384 21 C 7.534380 7.416641 6.743262 6.235216 3.715309 22 C 8.543461 7.871874 7.230092 6.264908 3.687159 23 N 8.086591 6.908218 6.394561 5.064778 2.541690 24 H 8.765330 7.217573 6.785236 5.116117 2.834161 25 C 9.887936 9.242736 8.545180 7.547985 5.009178 26 C 10.296071 10.089609 9.316434 8.617198 6.053788 27 C 9.497025 9.757740 8.961287 8.610577 6.082425 28 C 8.110971 8.491037 7.738878 7.531514 5.076974 29 H 7.617250 8.454834 7.702715 7.815234 5.515903 30 H 10.076442 10.618349 9.786026 9.602242 7.104828 31 H 11.370171 11.148423 10.350910 9.611439 7.060627 32 H 10.689995 9.737532 9.073503 7.833825 5.396852 33 C 6.644633 4.929737 5.275770 3.172661 1.535782 34 C 6.758152 5.706763 6.165470 4.378191 2.552116 35 C 7.595914 6.536106 7.256824 5.290792 3.857351 36 C 8.232994 6.628180 7.505178 5.194677 4.304314 37 C 8.147001 5.979252 6.801193 4.233251 3.791484 38 C 7.407427 5.098413 5.665431 3.077180 2.540534 39 H 7.598552 4.863011 5.325989 2.567998 2.748504 40 O 9.162229 6.715021 7.662589 4.987530 5.015666 41 C 9.712010 7.605309 8.699259 6.158038 6.016340 42 O 9.285369 7.659312 8.684873 6.319455 5.660200 43 H 10.791568 8.616017 9.658145 7.035671 6.807912 44 H 9.552619 7.462964 8.731747 6.320684 6.536729 45 H 7.948614 7.310320 8.052972 6.273242 4.731327 46 H 6.466317 5.963015 6.241186 4.880779 2.741704 47 H 6.724672 4.551024 4.263001 2.359312 1.096653 48 H 4.450837 4.100114 3.028943 3.855196 3.078950 16 17 18 19 20 16 C 0.000000 17 C 1.367438 0.000000 18 C 2.482181 1.495332 0.000000 19 H 3.017860 2.166154 1.097966 0.000000 20 H 3.361443 2.163390 1.092876 1.748753 0.000000 21 C 2.258703 1.439229 2.688006 3.252471 2.930194 22 C 2.249343 2.295836 3.775055 4.314981 4.220234 23 N 1.382352 2.252127 3.664999 4.188515 4.389100 24 H 2.131081 3.217753 4.567967 5.038224 5.350404 25 C 3.620964 3.635901 5.075019 5.583135 5.384381 26 C 4.582693 4.205972 5.470215 5.946808 5.530121 27 C 4.594992 3.815930 4.800099 5.243527 4.636110 28 C 3.650114 2.623149 3.439464 3.904427 3.257180 29 H 4.214126 2.966470 3.296906 3.677346 2.817075 30 H 5.628604 4.743876 5.555149 5.946931 5.227490 31 H 5.609999 5.290509 6.552303 7.012249 6.578444 32 H 4.161756 4.463806 5.946336 6.445206 6.347602 33 C 2.518684 3.495845 3.874128 3.797638 4.964917 34 C 2.976621 3.546537 3.821604 3.397181 4.870737 35 C 4.332661 4.888130 5.116282 4.530178 6.127379 36 C 5.063357 5.864824 6.143475 5.665652 7.202937 37 C 4.808312 5.835386 6.179154 5.916112 7.270702 38 C 3.704398 4.828216 5.214394 5.153986 6.299524 39 H 4.022880 5.240280 5.643571 5.753183 6.691359 40 O 6.082291 7.171612 7.525708 7.272812 8.617106 41 C 6.974239 7.931190 8.211907 7.786933 9.288752 42 O 6.414834 7.208251 7.473228 6.929045 8.518026 43 H 7.677072 8.683753 9.087030 8.688024 10.167056 44 H 7.611674 8.509431 8.618113 8.140248 9.677400 45 H 4.999456 5.332533 5.489519 4.750449 6.410255 46 H 2.701912 2.860618 3.071673 2.539926 4.044391 47 H 2.135075 3.336824 3.895597 4.379486 4.828598 48 H 3.082447 2.755779 2.134987 3.040824 2.367697 21 22 23 24 25 21 C 0.000000 22 C 1.424899 0.000000 23 N 2.265195 1.383782 0.000000 24 H 3.239829 2.134511 1.008573 0.000000 25 C 2.470703 1.397680 2.524240 2.886996 0.000000 26 C 2.799464 2.384509 3.722635 4.232962 1.390965 27 C 2.408275 2.768558 4.131802 4.882742 2.440423 28 C 1.404960 2.437267 3.584997 4.504489 2.848734 29 H 2.168840 3.430292 4.434005 5.403184 3.935715 30 H 3.395070 3.854891 5.217336 5.964640 3.413849 31 H 3.885808 3.373676 4.644332 5.016773 2.143554 32 H 3.458706 2.171287 2.861096 2.839166 1.086967 33 C 4.543762 4.402507 3.257187 3.310536 5.616925 34 C 4.459328 4.496875 3.668057 3.883741 5.645416 35 C 5.673849 5.622651 4.838633 4.895663 6.622678 36 C 6.694670 6.454375 5.473842 5.302913 7.417232 37 C 6.751249 6.387355 5.205411 4.895029 7.393067 38 C 5.822309 5.477019 4.202619 3.944733 6.579829 39 H 6.245847 5.823197 4.466586 4.106700 6.906681 40 O 8.059566 7.593049 6.373445 5.926488 8.516560 41 C 8.774695 8.377504 7.274617 6.889361 9.256317 42 O 7.977657 7.684477 6.735275 6.482859 8.549513 43 H 9.416638 8.892291 7.812231 7.324172 9.648491 44 H 9.462062 9.178139 8.058931 7.738929 10.136613 45 H 5.987983 6.042962 5.466449 5.606338 6.953398 46 H 3.711784 4.011590 3.476390 3.946714 5.178521 47 H 4.340591 4.057181 2.772909 2.768292 5.263767 48 H 3.902769 4.657757 4.239875 4.964305 5.942863 26 27 28 29 30 26 C 0.000000 27 C 1.409505 0.000000 28 C 2.437325 1.389544 0.000000 29 H 3.423430 2.155454 1.087025 0.000000 30 H 2.159763 1.086525 2.145850 2.478701 0.000000 31 H 1.086521 2.161681 3.412477 4.308629 2.474762 32 H 2.163361 3.430040 3.935699 5.022673 4.314477 33 C 6.698261 6.803697 5.865275 6.315510 7.819489 34 C 6.559330 6.545659 5.610598 5.975713 7.485149 35 C 7.520312 7.570289 6.734086 7.092392 8.467118 36 C 8.454441 8.650666 7.858812 8.291217 9.598869 37 C 8.560838 8.846936 8.042963 8.540650 9.861470 38 C 7.775218 8.033485 7.177631 7.686100 9.075863 39 H 8.160408 8.478128 7.639509 8.176948 9.542189 40 O 9.735192 10.114162 9.364726 9.896049 11.138962 41 C 10.394703 10.728622 9.994581 10.476675 11.704800 42 O 9.576946 9.824751 9.097651 9.532994 10.747514 43 H 10.808132 11.252938 10.624525 11.174738 12.227823 44 H 11.252916 11.498830 10.677692 11.080507 12.464705 45 H 7.704396 7.672661 6.879243 7.162834 8.482195 46 H 5.916817 5.729974 4.731888 5.006331 6.611756 47 H 6.421084 6.613567 5.723806 6.252165 7.662967 48 H 6.496948 5.993456 4.753736 4.703905 6.774324 31 32 33 34 35 31 H 0.000000 32 H 2.485001 0.000000 33 C 7.656789 5.895868 0.000000 34 C 7.504972 6.026602 1.398812 0.000000 35 C 8.387383 6.898968 2.451132 1.404934 0.000000 36 C 9.285577 7.533188 2.768540 2.373751 1.381261 37 C 9.406379 7.425426 2.382671 2.746152 2.420949 38 C 8.670678 6.667794 1.411352 2.436110 2.851469 39 H 9.041497 6.923743 2.178486 3.423081 3.934326 40 O 10.528119 8.429491 3.706560 4.107134 3.572020 41 C 11.161938 9.196258 4.560537 4.546971 3.590698 42 O 10.346097 8.585742 4.126401 3.697694 2.483176 43 H 11.500480 9.479389 5.372705 5.358072 4.363985 44 H 12.062873 10.137655 5.116640 5.104902 4.151654 45 H 8.531447 7.283195 3.438070 2.179866 1.084608 46 H 6.893582 5.727356 2.149915 1.085413 2.149256 47 H 7.368806 5.483938 2.133837 3.403452 4.573108 48 H 7.544552 6.667871 4.418386 4.978264 6.333746 36 37 38 39 40 36 C 0.000000 37 C 1.392069 0.000000 38 C 2.426809 1.379741 0.000000 39 H 3.412371 2.155096 1.083270 0.000000 40 O 2.262074 1.376983 2.480047 2.804869 0.000000 41 C 2.234501 2.235624 3.588243 4.131675 1.430573 42 O 1.374431 2.263060 3.574371 4.417171 2.317879 43 H 3.050232 3.052372 4.363158 4.824606 2.070268 44 H 2.883548 2.885095 4.148237 4.617703 2.075842 45 H 2.155757 3.408810 3.936048 5.018905 4.416966 46 H 3.358053 3.831417 3.415109 4.316460 5.191063 47 H 4.746295 3.937674 2.570626 2.343552 4.972012 48 H 7.038186 6.659774 5.441620 5.464543 7.863927 41 42 43 44 45 41 C 0.000000 42 O 1.433131 0.000000 43 H 1.093768 2.071151 0.000000 44 H 1.099439 2.075870 1.806504 0.000000 45 H 4.138606 2.808685 4.822323 4.635025 0.000000 46 H 5.573587 4.609981 6.367539 6.107874 2.497322 47 H 6.153747 6.031930 6.871352 6.693200 5.536176 48 H 8.812646 8.391170 9.708700 9.141355 6.961939 46 47 48 46 H 0.000000 47 H 3.757453 0.000000 48 H 4.602652 3.466659 0.000000 Stoichiometry C22H19N3O4 Framework group C1[X(C22H19N3O4)] Deg. of freedom 138 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 1.086990 2.116884 -0.052210 2 7 0 -0.091731 1.436345 -0.647539 3 6 0 -1.003083 2.187953 -1.334095 4 6 0 -0.967287 3.692882 -1.091601 5 7 0 -0.358811 4.093037 0.164774 6 6 0 0.687199 3.400919 0.698514 7 8 0 1.310409 3.766982 1.688370 8 6 0 -0.747184 5.378067 0.728390 9 1 0 -0.501030 6.198855 0.041432 10 1 0 -1.826017 5.395077 0.921979 11 1 0 -0.201612 5.516028 1.661381 12 1 0 -2.008089 4.027722 -1.107839 13 1 0 -0.469422 4.168984 -1.953301 14 8 0 -1.819707 1.725665 -2.124196 15 6 0 -0.103746 -0.024354 -0.976614 16 6 0 1.241011 -0.607564 -0.683447 17 6 0 2.169265 -0.089931 0.176954 18 6 0 1.906634 1.206163 0.874938 19 1 0 1.368720 1.069461 1.822298 20 1 0 2.826885 1.739082 1.126956 21 6 0 3.280470 -1.004234 0.202555 22 6 0 2.946413 -2.074229 -0.677134 23 7 0 1.699182 -1.800579 -1.210411 24 1 0 1.171238 -2.413412 -1.812848 25 6 0 3.807250 -3.153192 -0.896924 26 6 0 5.022674 -3.154287 -0.220518 27 6 0 5.374805 -2.104893 0.652109 28 6 0 4.517359 -1.033030 0.868278 29 1 0 4.797650 -0.229959 1.545137 30 1 0 6.332879 -2.138200 1.163500 31 1 0 5.713036 -3.980103 -0.368700 32 1 0 3.538228 -3.962493 -1.570836 33 6 0 -1.234623 -0.764258 -0.247034 34 6 0 -1.087564 -1.159117 1.086808 35 6 0 -2.106547 -1.836226 1.777486 36 6 0 -3.265517 -2.103083 1.075021 37 6 0 -3.417118 -1.720174 -0.254736 38 6 0 -2.427475 -1.050797 -0.944826 39 1 0 -2.569334 -0.725534 -1.968326 40 8 0 -4.646292 -2.134926 -0.716466 41 6 0 -5.338494 -2.634031 0.431702 42 8 0 -4.390882 -2.768989 1.498323 43 1 0 -5.767445 -3.613508 0.201586 44 1 0 -6.122324 -1.922092 0.727539 45 1 0 -1.987808 -2.143520 2.810853 46 1 0 -0.156304 -0.949872 1.603618 47 1 0 -0.315075 -0.090109 -2.050702 48 1 0 1.758518 2.425309 -0.871462 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1803136 0.1386671 0.0900332 Standard basis: 6-31G(d) (6D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 888 primitive gaussians, 473 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2718.2502347366 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 473 RedAO= T EigKep= 3.45D-04 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-13362/179473/Gau-10091.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000200 0.000204 -0.001473 Ang= -0.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1314.94027092 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0093 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 0.000007334 -0.000002103 -0.000036853 2 7 -0.000008730 -0.000013264 0.000036493 3 6 0.000018198 -0.000005658 0.000023891 4 6 -0.000009692 0.000006178 -0.000014821 5 7 -0.000005120 0.000000596 0.000018101 6 6 -0.000006135 0.000001791 -0.000003279 7 8 -0.000011638 -0.000005853 0.000007673 8 6 0.000007337 0.000005192 -0.000003875 9 1 -0.000002513 0.000008545 0.000006689 10 1 -0.000002135 0.000001183 0.000001359 11 1 0.000003444 0.000002099 -0.000003508 12 1 -0.000005516 -0.000005513 0.000000255 13 1 -0.000000897 0.000010470 -0.000000725 14 8 -0.000006132 0.000007512 -0.000013529 15 6 -0.000003949 -0.000006914 -0.000003432 16 6 -0.000006538 -0.000014342 -0.000012950 17 6 0.000008801 -0.000017906 -0.000001671 18 6 -0.000006203 0.000032215 0.000015243 19 1 0.000001902 0.000001168 -0.000009899 20 1 0.000007983 -0.000003644 -0.000004487 21 6 0.000035044 0.000012531 -0.000005450 22 6 0.000002699 0.000007676 0.000020153 23 7 -0.000026012 0.000033692 -0.000003661 24 1 0.000013488 -0.000014270 0.000005864 25 6 0.000005158 0.000001828 -0.000005077 26 6 -0.000002818 -0.000000839 0.000001581 27 6 0.000008143 0.000004149 0.000000592 28 6 -0.000010901 -0.000012801 -0.000006079 29 1 0.000002938 -0.000002448 -0.000004233 30 1 0.000004597 -0.000001339 -0.000002912 31 1 0.000001309 -0.000002246 -0.000001948 32 1 -0.000001364 -0.000001751 0.000000244 33 6 -0.000014719 0.000014912 0.000006146 34 6 0.000000623 -0.000005103 0.000010244 35 6 -0.000000340 -0.000005107 -0.000013290 36 6 0.000007493 0.000011737 0.000000585 37 6 0.000015458 -0.000010745 -0.000008757 38 6 0.000001782 -0.000001357 0.000000505 39 1 -0.000000527 -0.000001191 -0.000002658 40 8 -0.000016750 -0.000003996 0.000018174 41 6 -0.000001193 0.000008663 -0.000000932 42 8 -0.000016002 -0.000011933 0.000001631 43 1 0.000002456 -0.000000833 0.000002212 44 1 0.000005723 -0.000001083 -0.000003857 45 1 0.000001582 -0.000003018 -0.000000124 46 1 0.000007305 -0.000011921 0.000003455 47 1 -0.000009447 -0.000004409 -0.000000572 48 1 0.000004473 -0.000000552 -0.000012512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036853 RMS 0.000010485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025807 RMS 0.000005998 Search for a local minimum. Step number 43 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 DE= -1.83D-06 DEPred=-1.74D-07 R= 1.05D+01 TightC=F SS= 1.41D+00 RLast= 1.91D-02 DXNew= 2.5813D-01 5.7185D-02 Trust test= 1.05D+01 RLast= 1.91D-02 DXMaxT set to 1.53D-01 ITU= 1 -1 1 -1 1 -1 1 1 -1 -1 1 1 1 1 1 1 0 1 1 1 ITU= 1 1 1 1 1 1 0 -1 1 1 0 -1 1 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00050 0.00120 0.00180 0.00262 0.00392 Eigenvalues --- 0.00559 0.00764 0.00825 0.01316 0.01438 Eigenvalues --- 0.01546 0.01727 0.02018 0.02185 0.02550 Eigenvalues --- 0.02634 0.02715 0.02768 0.02810 0.02814 Eigenvalues --- 0.02816 0.02819 0.02820 0.02828 0.02853 Eigenvalues --- 0.02862 0.02866 0.02872 0.02878 0.02918 Eigenvalues --- 0.03035 0.03107 0.03652 0.03810 0.04123 Eigenvalues --- 0.05222 0.05401 0.05858 0.06038 0.06061 Eigenvalues --- 0.06527 0.06873 0.07504 0.07548 0.07600 Eigenvalues --- 0.07780 0.08659 0.09799 0.09968 0.10623 Eigenvalues --- 0.11759 0.11798 0.12035 0.14724 0.15362 Eigenvalues --- 0.15877 0.15941 0.15993 0.16000 0.16002 Eigenvalues --- 0.16009 0.16022 0.16338 0.16648 0.17297 Eigenvalues --- 0.19159 0.19357 0.20289 0.20531 0.21621 Eigenvalues --- 0.22023 0.22363 0.22518 0.23195 0.23544 Eigenvalues --- 0.23808 0.24075 0.24274 0.24605 0.24820 Eigenvalues --- 0.24923 0.25191 0.26031 0.27331 0.28151 Eigenvalues --- 0.28738 0.29736 0.30589 0.30906 0.31587 Eigenvalues --- 0.31694 0.31751 0.31804 0.31982 0.32105 Eigenvalues --- 0.32148 0.32232 0.32257 0.32348 0.32629 Eigenvalues --- 0.32865 0.33248 0.33300 0.33321 0.33345 Eigenvalues --- 0.33370 0.33399 0.33583 0.34460 0.34611 Eigenvalues --- 0.35401 0.36946 0.37585 0.37798 0.39573 Eigenvalues --- 0.41595 0.44265 0.46452 0.48653 0.49072 Eigenvalues --- 0.49739 0.50445 0.50984 0.51406 0.52880 Eigenvalues --- 0.53157 0.54583 0.55178 0.55847 0.56142 Eigenvalues --- 0.56829 0.56943 0.57003 0.57839 0.61086 Eigenvalues --- 0.73531 1.00305 1.00731 En-DIIS/RFO-DIIS IScMMF= 0 using points: 43 42 41 40 39 RFO step: Lambda=-2.50471835D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.28948 -0.03104 -0.10548 -0.06766 -0.08531 Iteration 1 RMS(Cart)= 0.00182671 RMS(Int)= 0.00000173 Iteration 2 RMS(Cart)= 0.00000211 RMS(Int)= 0.00000110 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80733 0.00002 0.00003 0.00005 0.00007 2.80740 R2 2.91053 -0.00002 0.00002 -0.00007 -0.00005 2.91047 R3 2.90356 -0.00002 0.00001 -0.00003 -0.00003 2.90354 R4 2.08492 0.00001 0.00000 0.00003 0.00003 2.08495 R5 2.58197 0.00001 0.00004 0.00002 0.00006 2.58203 R6 2.82960 0.00000 0.00003 0.00006 0.00009 2.82968 R7 2.88138 0.00000 0.00004 -0.00002 0.00002 2.88140 R8 2.31817 0.00000 -0.00001 -0.00003 -0.00003 2.31813 R9 2.74423 0.00000 0.00003 -0.00006 -0.00003 2.74420 R10 2.06634 -0.00001 0.00000 0.00000 0.00000 2.06633 R11 2.08476 0.00001 -0.00001 0.00004 0.00003 2.08479 R12 2.57589 0.00001 -0.00002 0.00003 0.00001 2.57590 R13 2.75135 0.00001 -0.00002 0.00002 -0.00001 2.75134 R14 2.31613 0.00000 -0.00001 0.00000 -0.00001 2.31613 R15 2.07543 0.00000 -0.00001 0.00002 0.00001 2.07544 R16 2.07151 0.00000 0.00002 -0.00001 0.00001 2.07152 R17 2.05898 0.00000 0.00000 0.00002 0.00002 2.05900 R18 2.82478 -0.00001 0.00000 -0.00006 -0.00007 2.82471 R19 2.90221 0.00001 0.00005 0.00005 0.00010 2.90231 R20 2.07237 0.00000 -0.00001 0.00001 0.00000 2.07238 R21 2.58408 0.00001 -0.00001 -0.00002 -0.00002 2.58406 R22 2.61227 -0.00001 0.00002 0.00002 0.00004 2.61230 R23 2.82577 0.00000 -0.00001 -0.00008 -0.00009 2.82568 R24 2.71975 -0.00001 0.00002 0.00003 0.00006 2.71981 R25 2.07486 -0.00001 -0.00002 0.00000 -0.00002 2.07484 R26 2.06524 0.00001 0.00000 0.00003 0.00003 2.06527 R27 2.69267 0.00002 -0.00002 0.00003 0.00001 2.69268 R28 2.65499 0.00001 -0.00001 0.00002 0.00001 2.65500 R29 2.61497 -0.00001 0.00002 -0.00003 -0.00001 2.61496 R30 2.64123 0.00000 0.00001 0.00001 0.00003 2.64126 R31 1.90593 -0.00001 0.00002 0.00000 0.00002 1.90594 R32 2.62854 0.00000 0.00000 0.00000 0.00000 2.62854 R33 2.05407 0.00000 0.00000 0.00001 0.00001 2.05408 R34 2.66358 0.00000 0.00000 0.00000 0.00000 2.66357 R35 2.05323 0.00000 0.00000 0.00001 0.00001 2.05324 R36 2.62586 -0.00001 0.00001 -0.00001 0.00000 2.62586 R37 2.05324 0.00000 0.00000 0.00001 0.00001 2.05324 R38 2.05418 0.00000 0.00000 0.00001 0.00001 2.05419 R39 2.64337 0.00002 0.00000 0.00002 0.00002 2.64339 R40 2.66707 0.00000 0.00005 0.00003 0.00008 2.66715 R41 2.65494 -0.00001 0.00002 0.00002 0.00003 2.65497 R42 2.05113 0.00001 0.00000 0.00003 0.00002 2.05115 R43 2.61021 0.00001 -0.00002 -0.00001 -0.00004 2.61017 R44 2.04961 0.00000 0.00000 0.00001 0.00001 2.04962 R45 2.63063 -0.00001 0.00003 0.00003 0.00006 2.63068 R46 2.59730 0.00000 0.00002 0.00001 0.00002 2.59732 R47 2.60733 0.00000 -0.00001 -0.00003 -0.00004 2.60729 R48 2.60212 0.00001 0.00000 0.00004 0.00004 2.60216 R49 2.04708 0.00000 -0.00002 0.00001 -0.00001 2.04707 R50 2.70339 -0.00001 0.00000 -0.00003 -0.00003 2.70336 R51 2.70822 0.00001 -0.00003 -0.00001 -0.00004 2.70819 R52 2.06692 0.00000 -0.00002 -0.00001 -0.00004 2.06688 R53 2.07764 0.00000 0.00002 0.00004 0.00005 2.07769 A1 1.95119 0.00000 -0.00017 -0.00001 -0.00018 1.95101 A2 1.97528 -0.00001 0.00010 -0.00001 0.00009 1.97537 A3 1.88960 0.00001 -0.00011 0.00015 0.00004 1.88964 A4 1.91612 0.00000 0.00013 -0.00015 -0.00002 1.91610 A5 1.86176 0.00000 0.00004 0.00003 0.00006 1.86182 A6 1.86406 0.00000 0.00001 0.00001 0.00002 1.86407 A7 2.06986 -0.00001 -0.00014 -0.00025 -0.00040 2.06946 A8 2.14280 0.00000 0.00006 -0.00001 0.00004 2.14284 A9 2.00517 0.00001 0.00011 0.00003 0.00014 2.00531 A10 2.03462 0.00000 -0.00008 -0.00003 -0.00012 2.03450 A11 2.16562 0.00001 0.00002 0.00011 0.00013 2.16575 A12 2.08289 -0.00001 0.00006 -0.00008 -0.00001 2.08288 A13 2.00358 0.00000 -0.00007 -0.00002 -0.00009 2.00349 A14 1.85202 -0.00001 0.00002 -0.00005 -0.00002 1.85200 A15 1.88843 0.00000 0.00000 0.00004 0.00004 1.88847 A16 1.90424 0.00000 0.00004 -0.00001 0.00003 1.90427 A17 1.94739 0.00000 -0.00003 0.00013 0.00009 1.94748 A18 1.86064 0.00000 0.00005 -0.00010 -0.00006 1.86059 A19 2.11810 0.00000 -0.00005 -0.00013 -0.00017 2.11793 A20 2.05596 -0.00001 0.00012 0.00000 0.00012 2.05608 A21 2.09585 0.00001 0.00005 0.00007 0.00012 2.09597 A22 2.01711 0.00000 -0.00015 -0.00008 -0.00024 2.01687 A23 2.10675 -0.00002 0.00016 -0.00001 0.00015 2.10690 A24 2.15889 0.00002 -0.00001 0.00010 0.00009 2.15898 A25 1.93659 0.00000 0.00000 0.00001 0.00002 1.93661 A26 1.92259 0.00000 0.00008 -0.00009 -0.00002 1.92257 A27 1.88564 0.00001 -0.00005 0.00010 0.00005 1.88569 A28 1.89594 0.00000 0.00001 -0.00001 -0.00001 1.89593 A29 1.90578 0.00000 -0.00001 -0.00005 -0.00006 1.90572 A30 1.91729 0.00000 -0.00003 0.00005 0.00001 1.91731 A31 1.90740 0.00000 -0.00003 -0.00001 -0.00005 1.90735 A32 1.95141 0.00000 0.00000 0.00004 0.00004 1.95145 A33 1.84968 0.00000 -0.00004 0.00002 -0.00002 1.84967 A34 1.96200 0.00001 0.00005 0.00003 0.00008 1.96208 A35 1.91990 0.00000 0.00003 -0.00013 -0.00010 1.91980 A36 1.86972 -0.00001 0.00000 0.00004 0.00004 1.86976 A37 2.19740 0.00000 -0.00005 0.00004 -0.00001 2.19739 A38 2.16533 -0.00003 0.00009 -0.00012 -0.00003 2.16531 A39 1.91937 0.00002 -0.00005 0.00008 0.00004 1.91941 A40 2.09737 0.00000 0.00002 0.00007 0.00009 2.09747 A41 1.87007 -0.00001 0.00003 -0.00003 -0.00001 1.87006 A42 2.31574 0.00001 -0.00005 -0.00004 -0.00009 2.31565 A43 1.90264 0.00000 0.00000 0.00001 0.00001 1.90265 A44 1.91038 0.00000 0.00004 0.00002 0.00006 1.91044 A45 1.87476 0.00000 0.00001 -0.00005 -0.00003 1.87473 A46 1.96154 0.00000 -0.00001 0.00006 0.00005 1.96159 A47 1.96319 0.00000 -0.00006 0.00003 -0.00003 1.96317 A48 1.84863 0.00000 0.00002 -0.00007 -0.00006 1.84858 A49 1.85986 -0.00001 0.00000 -0.00004 -0.00004 1.85982 A50 2.34783 0.00001 -0.00002 0.00003 0.00001 2.34784 A51 2.07549 -0.00001 0.00002 0.00001 0.00003 2.07552 A52 1.87625 0.00001 -0.00002 0.00008 0.00006 1.87631 A53 2.13221 0.00000 -0.00001 -0.00003 -0.00004 2.13217 A54 2.27468 -0.00001 0.00003 -0.00005 -0.00002 2.27467 A55 1.89916 -0.00002 0.00004 -0.00009 -0.00005 1.89911 A56 2.18781 0.00000 -0.00001 -0.00003 -0.00005 2.18776 A57 2.19178 0.00001 -0.00001 -0.00002 -0.00003 2.19175 A58 2.05140 0.00000 0.00000 0.00001 0.00001 2.05141 A59 2.11745 0.00000 0.00002 0.00002 0.00004 2.11749 A60 2.11434 0.00000 -0.00001 -0.00004 -0.00005 2.11429 A61 2.11621 0.00000 0.00001 0.00001 0.00002 2.11623 A62 2.08229 0.00000 -0.00001 -0.00002 -0.00003 2.08226 A63 2.08469 0.00000 0.00000 0.00001 0.00001 2.08469 A64 2.11350 0.00000 -0.00001 0.00000 -0.00001 2.11349 A65 2.08158 0.00000 0.00000 0.00002 0.00001 2.08159 A66 2.08811 0.00000 0.00002 -0.00002 -0.00001 2.08810 A67 2.07756 0.00000 -0.00001 0.00000 -0.00001 2.07754 A68 2.10239 0.00000 -0.00001 0.00003 0.00002 2.10241 A69 2.10323 0.00000 0.00002 -0.00002 -0.00001 2.10322 A70 2.10781 0.00002 0.00002 -0.00003 -0.00001 2.10780 A71 2.07749 -0.00001 -0.00001 0.00004 0.00003 2.07753 A72 2.09786 0.00000 -0.00001 -0.00001 -0.00002 2.09784 A73 2.12771 0.00000 0.00001 0.00001 0.00002 2.12773 A74 2.08267 0.00001 -0.00002 0.00006 0.00004 2.08270 A75 2.07272 -0.00001 0.00001 -0.00007 -0.00006 2.07267 A76 2.03942 0.00000 0.00000 -0.00001 -0.00001 2.03941 A77 2.12413 0.00000 -0.00001 -0.00001 -0.00002 2.12411 A78 2.11959 0.00000 0.00001 0.00002 0.00003 2.11962 A79 2.12238 0.00000 0.00000 0.00000 0.00000 2.12238 A80 2.24463 0.00000 0.00002 0.00003 0.00004 2.24468 A81 1.91590 0.00000 -0.00002 -0.00003 -0.00005 1.91585 A82 2.13306 0.00000 0.00001 0.00002 0.00003 2.13309 A83 1.91206 0.00000 -0.00002 -0.00004 -0.00006 1.91200 A84 2.23787 0.00000 0.00001 0.00002 0.00002 2.23789 A85 2.04590 0.00000 -0.00001 -0.00001 -0.00002 2.04589 A86 2.11397 0.00000 -0.00001 -0.00005 -0.00006 2.11391 A87 2.12269 0.00000 0.00003 0.00006 0.00008 2.12277 A88 1.84199 0.00000 -0.00007 -0.00007 -0.00014 1.84185 A89 1.88626 0.00000 -0.00002 -0.00007 -0.00008 1.88617 A90 1.91063 0.00000 -0.00001 0.00002 0.00001 1.91064 A91 1.91241 0.00000 -0.00001 0.00000 -0.00001 1.91240 A92 1.90876 0.00000 0.00000 0.00002 0.00002 1.90879 A93 1.90935 0.00000 0.00001 -0.00001 0.00000 1.90934 A94 1.93574 0.00000 0.00003 0.00004 0.00006 1.93580 A95 1.84061 0.00000 -0.00007 -0.00007 -0.00014 1.84047 D1 0.80593 0.00001 0.00064 0.00058 0.00122 0.80716 D2 -2.73587 0.00001 0.00072 -0.00011 0.00061 -2.73526 D3 2.98049 0.00000 0.00076 0.00036 0.00113 2.98161 D4 -0.56132 0.00000 0.00084 -0.00033 0.00052 -0.56080 D5 -1.23985 0.00000 0.00076 0.00046 0.00123 -1.23863 D6 1.50152 0.00000 0.00085 -0.00023 0.00062 1.50214 D7 -0.59539 -0.00001 -0.00107 -0.00015 -0.00122 -0.59661 D8 2.57672 -0.00001 -0.00096 -0.00035 -0.00130 2.57542 D9 -2.80256 0.00000 -0.00118 -0.00001 -0.00119 -2.80375 D10 0.36955 0.00000 -0.00107 -0.00021 -0.00127 0.36828 D11 1.46709 0.00000 -0.00128 0.00004 -0.00123 1.46586 D12 -1.64398 0.00000 -0.00117 -0.00015 -0.00132 -1.64530 D13 0.85100 0.00000 -0.00026 -0.00004 -0.00030 0.85070 D14 -1.30095 0.00000 -0.00028 -0.00013 -0.00041 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0.00001 0.00067 -0.00007 0.00060 1.91616 D52 -2.26746 0.00000 0.00073 -0.00014 0.00059 -2.26687 D53 -0.17305 0.00000 0.00071 -0.00008 0.00063 -0.17243 D54 0.39163 0.00000 0.00047 -0.00029 0.00018 0.39181 D55 -2.80493 0.00000 0.00029 -0.00004 0.00024 -2.80469 D56 -1.78575 0.00000 0.00046 -0.00035 0.00010 -1.78565 D57 1.30087 0.00000 0.00028 -0.00011 0.00017 1.30104 D58 2.41552 0.00000 0.00042 -0.00034 0.00007 2.41559 D59 -0.78104 0.00000 0.00023 -0.00010 0.00014 -0.78090 D60 -1.41336 0.00000 -0.00143 -0.00077 -0.00219 -1.41555 D61 1.73564 0.00000 -0.00144 -0.00081 -0.00226 1.73339 D62 0.73962 0.00000 -0.00144 -0.00073 -0.00217 0.73745 D63 -2.39457 0.00000 -0.00145 -0.00078 -0.00223 -2.39680 D64 2.85058 0.00000 -0.00138 -0.00084 -0.00222 2.84837 D65 -0.28360 0.00000 -0.00139 -0.00089 -0.00228 -0.28588 D66 -0.05214 0.00000 0.00004 -0.00004 0.00000 -0.05214 D67 3.09128 0.00000 -0.00010 -0.00001 -0.00011 3.09117 D68 3.13790 0.00000 0.00019 -0.00025 -0.00006 3.13784 D69 -0.00187 0.00000 0.00005 -0.00022 -0.00017 -0.00204 D70 -3.08618 0.00000 0.00010 0.00007 0.00017 -3.08600 D71 -0.04118 0.00000 0.00013 -0.00139 -0.00125 -0.04244 D72 0.00805 0.00000 -0.00006 0.00029 0.00023 0.00828 D73 3.05304 -0.00001 -0.00002 -0.00118 -0.00120 3.05185 D74 -0.58566 0.00000 -0.00015 0.00019 0.00004 -0.58562 D75 1.53548 0.00000 -0.00010 0.00025 0.00015 1.53563 D76 -2.66308 0.00000 -0.00013 0.00022 0.00009 -2.66299 D77 2.55357 0.00000 0.00003 0.00015 0.00018 2.55375 D78 -1.60848 0.00000 0.00008 0.00021 0.00029 -1.60819 D79 0.47615 0.00000 0.00005 0.00018 0.00023 0.47638 D80 -0.00475 0.00000 -0.00002 0.00007 0.00005 -0.00471 D81 3.13382 0.00000 -0.00006 0.00002 -0.00003 3.13379 D82 3.13898 0.00000 -0.00019 0.00011 -0.00008 3.13890 D83 -0.00563 0.00000 -0.00022 0.00006 -0.00016 -0.00579 D84 0.00955 0.00000 -0.00001 0.00010 0.00009 0.00964 D85 -3.14114 0.00000 -0.00002 0.00000 -0.00003 -3.14116 D86 -3.12958 0.00000 0.00001 0.00014 0.00015 -3.12943 D87 0.00292 0.00000 0.00000 0.00003 0.00004 0.00295 D88 3.14150 0.00000 0.00002 0.00000 0.00002 3.14152 D89 0.00352 0.00000 0.00003 -0.00002 0.00001 0.00352 D90 -0.00340 0.00000 -0.00001 -0.00005 -0.00006 -0.00346 D91 -3.14138 0.00000 -0.00001 -0.00007 -0.00008 -3.14146 D92 -0.01086 0.00000 0.00004 -0.00023 -0.00019 -0.01106 D93 -3.05558 0.00001 0.00000 0.00123 0.00124 -3.05435 D94 3.14083 0.00000 0.00005 -0.00012 -0.00006 3.14076 D95 0.09611 0.00001 0.00002 0.00135 0.00137 0.09747 D96 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D97 3.14113 0.00000 0.00001 0.00004 0.00005 3.14118 D98 3.13019 0.00000 -0.00001 -0.00012 -0.00013 3.13007 D99 -0.01184 0.00000 0.00000 -0.00009 -0.00009 -0.01193 D100 -0.00236 0.00000 0.00000 -0.00004 -0.00004 -0.00240 D101 3.13959 0.00000 0.00000 -0.00001 -0.00001 3.13958 D102 3.13967 0.00000 -0.00001 -0.00006 -0.00008 3.13959 D103 -0.00156 0.00000 -0.00001 -0.00004 -0.00004 -0.00161 D104 0.00186 0.00000 0.00000 0.00002 0.00001 0.00188 D105 -3.14088 0.00000 0.00001 0.00004 0.00005 -3.14084 D106 -3.14009 0.00000 -0.00001 -0.00001 -0.00002 -3.14011 D107 0.00035 0.00000 0.00001 0.00001 0.00002 0.00036 D108 0.00112 0.00000 0.00001 0.00003 0.00004 0.00115 D109 3.13910 0.00000 0.00001 0.00005 0.00005 3.13915 D110 -3.13932 0.00000 -0.00001 0.00001 0.00000 -3.13931 D111 -0.00133 0.00000 -0.00001 0.00002 0.00002 -0.00131 D112 3.14084 0.00000 -0.00007 -0.00005 -0.00013 3.14071 D113 -0.01472 0.00000 -0.00010 -0.00009 -0.00019 -0.01491 D114 -0.00825 0.00000 -0.00006 -0.00001 -0.00006 -0.00831 D115 3.11938 0.00000 -0.00009 -0.00004 -0.00013 3.11925 D116 3.13838 0.00000 0.00007 0.00010 0.00016 3.13855 D117 -0.04038 0.00000 0.00016 0.00015 0.00030 -0.04008 D118 0.00415 0.00000 0.00005 0.00005 0.00010 0.00425 D119 3.10857 0.00000 0.00014 0.00010 0.00024 3.10881 D120 0.00571 0.00000 0.00003 -0.00004 -0.00001 0.00570 D121 3.13831 0.00000 -0.00001 -0.00004 -0.00005 3.13826 D122 -3.12199 0.00000 0.00006 -0.00001 0.00006 -3.12194 D123 0.01061 0.00000 0.00002 -0.00001 0.00001 0.01062 D124 0.00063 0.00000 -0.00001 0.00004 0.00003 0.00066 D125 3.11474 0.00000 -0.00013 -0.00018 -0.00031 3.11444 D126 -3.13200 0.00000 0.00004 0.00004 0.00008 -3.13192 D127 -0.01788 0.00000 -0.00009 -0.00018 -0.00026 -0.01815 D128 -0.00460 0.00000 0.00000 0.00001 0.00001 -0.00458 D129 3.11721 0.00000 -0.00011 -0.00020 -0.00031 3.11690 D130 -3.12337 0.00000 0.00010 0.00019 0.00029 -3.12308 D131 -0.00157 0.00000 -0.00001 -0.00002 -0.00003 -0.00160 D132 3.03385 0.00000 -0.00035 -0.00044 -0.00079 3.03306 D133 -0.13261 0.00000 -0.00046 -0.00064 -0.00110 -0.13371 D134 0.00210 0.00000 -0.00003 -0.00005 -0.00008 0.00202 D135 -3.10213 0.00000 -0.00012 -0.00010 -0.00021 -3.10234 D136 -3.11576 0.00000 0.00012 0.00020 0.00031 -3.11545 D137 0.06320 0.00000 0.00003 0.00015 0.00018 0.06338 D138 0.13533 0.00000 0.00048 0.00067 0.00115 0.13648 D139 -3.02758 0.00000 0.00035 0.00045 0.00080 -3.02678 D140 -0.21636 -0.00001 -0.00076 -0.00106 -0.00183 -0.21819 D141 -2.29389 -0.00001 -0.00075 -0.00106 -0.00181 -2.29570 D142 1.86288 -0.00001 -0.00077 -0.00112 -0.00189 1.86099 D143 0.21534 0.00001 0.00075 0.00105 0.00181 0.21715 D144 2.29406 0.00001 0.00074 0.00105 0.00178 2.29584 D145 -1.86584 0.00001 0.00077 0.00110 0.00187 -1.86397 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.009872 0.001800 NO RMS Displacement 0.001827 0.001200 NO Predicted change in Energy=-1.049990D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.397366 -0.568037 0.182034 2 7 0 -0.065051 0.169428 1.385927 3 6 0 0.377398 1.447621 1.579269 4 6 0 1.611001 1.869237 0.788455 5 7 0 2.451288 0.772808 0.340622 6 6 0 1.916700 -0.426098 -0.026673 7 8 0 2.568168 -1.337453 -0.523884 8 6 0 3.856188 1.055185 0.083125 9 1 0 3.966732 1.812663 -0.704412 10 1 0 4.340466 1.424442 0.994596 11 1 0 4.332562 0.130167 -0.240273 12 1 0 2.190647 2.516266 1.452542 13 1 0 1.280877 2.498422 -0.055492 14 8 0 -0.161269 2.255666 2.328737 15 6 0 -1.326034 -0.178182 2.114836 16 6 0 -2.023665 -1.286135 1.393656 17 6 0 -1.439860 -2.178047 0.537198 18 6 0 0.011340 -2.055150 0.198385 19 1 0 0.653623 -2.591992 0.908867 20 1 0 0.246566 -2.464982 -0.787072 21 6 0 -2.461807 -3.105763 0.129229 22 6 0 -3.658138 -2.710680 0.794855 23 7 0 -3.362433 -1.591503 1.553034 24 1 0 -3.994594 -1.129732 2.188941 25 6 0 -4.863813 -3.397884 0.628583 26 6 0 -4.864335 -4.499390 -0.220809 27 6 0 -3.693277 -4.906112 -0.891555 28 6 0 -2.496086 -4.220669 -0.725020 29 1 0 -1.598099 -4.544051 -1.245290 30 1 0 -3.730429 -5.770975 -1.548196 31 1 0 -5.785641 -5.055819 -0.369540 32 1 0 -5.768400 -3.084712 1.143512 33 6 0 -1.058377 -0.516010 3.588953 34 6 0 -0.604105 -1.785605 3.961062 35 6 0 -0.350637 -2.120168 5.301849 36 6 0 -0.577741 -1.136037 6.244047 37 6 0 -1.036862 0.127593 5.882960 38 6 0 -1.285931 0.472391 4.570441 39 1 0 -1.608749 1.469495 4.296522 40 8 0 -1.206266 0.896476 7.012674 41 6 0 -0.658122 0.125963 8.086148 42 8 0 -0.439842 -1.207876 7.609666 43 1 0 -1.368237 0.102375 8.917691 44 1 0 0.300508 0.562708 8.400968 45 1 0 -0.001359 -3.106639 5.586920 46 1 0 -0.453748 -2.541592 3.196848 47 1 0 -1.943902 0.727693 2.098102 48 1 0 -0.086823 -0.122542 -0.703618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.485612 0.000000 3 C 2.452660 1.366353 0.000000 4 C 2.789437 2.460787 1.524770 0.000000 5 N 2.457968 2.790822 2.508115 1.452168 0.000000 6 C 1.540156 2.505479 2.908491 2.454882 1.363108 7 O 2.408880 3.584956 4.120603 3.594616 2.283469 8 C 3.822052 4.225870 3.807156 2.490188 1.455949 9 H 4.381083 4.829597 4.269868 2.789502 2.114229 10 H 4.492022 4.597475 4.006031 2.773142 2.102690 11 H 4.018905 4.688823 4.548598 3.389622 2.071139 12 H 3.787212 3.255804 2.108539 1.093457 2.084214 13 H 3.200028 3.051790 2.143106 1.103224 2.122383 14 O 3.590781 2.291406 1.226704 2.379651 3.602350 15 C 2.618744 1.497405 2.414902 3.818034 4.280231 16 C 2.800907 2.440264 3.643209 4.851127 5.037194 17 C 2.468537 2.849751 4.187339 5.074583 4.887455 18 C 1.536486 2.522864 3.782889 4.278775 3.737770 19 H 2.165721 2.893012 4.104170 4.564387 3.856990 20 H 2.135487 3.429161 4.574401 4.809305 4.076245 21 C 3.823311 4.248600 5.558507 6.463200 6.263106 22 C 4.627482 4.642701 5.847421 6.981369 7.047418 23 N 4.130764 3.741862 4.819056 6.107073 6.392124 24 H 4.861326 4.215917 5.111630 6.509828 6.970318 25 C 5.990613 6.027222 7.200904 8.348134 8.425455 26 C 6.580525 6.885680 8.129144 9.138271 9.034910 27 C 6.058452 6.641691 7.940106 8.767163 8.457190 28 C 4.747266 5.444169 6.759894 7.499715 7.109635 29 H 4.672026 5.611633 6.912370 7.454174 6.868889 30 H 6.863159 7.571820 8.874875 9.610601 9.197953 31 H 7.659896 7.944182 9.169277 10.198415 10.115543 32 H 6.728652 6.570874 7.648709 8.895124 9.115281 33 C 3.705266 2.511941 3.155333 4.545082 4.952823 34 C 4.094688 3.277812 4.134010 5.322593 5.384096 35 C 5.401956 4.545135 5.207375 6.335148 6.390138 36 C 6.166154 5.056522 5.417355 6.601950 6.904284 37 C 5.919584 4.601030 4.718513 5.999873 6.580350 38 C 4.813948 3.423955 3.558770 4.964555 5.652294 39 H 5.010494 3.541856 3.365817 4.778401 5.711254 40 O 7.167572 5.787163 5.686268 6.901026 7.609815 41 C 8.004418 6.726558 6.720012 7.838638 8.371381 42 O 7.502002 6.385324 6.639672 7.759092 8.069743 43 H 8.937478 7.643969 7.662204 8.836410 9.412990 44 H 8.296918 7.035560 6.879285 7.834205 8.345009 45 H 5.984670 5.327759 6.078323 7.098190 6.970597 46 H 3.702488 3.283314 4.384197 5.433135 5.251905 47 H 3.291165 2.085410 2.485139 3.956720 4.733758 48 H 1.103306 2.109957 2.809356 3.012652 2.886883 6 7 8 9 10 6 C 0.000000 7 O 1.225642 0.000000 8 C 2.442923 2.784272 0.000000 9 H 3.110307 3.451348 1.098275 0.000000 10 H 3.215918 3.615921 1.096200 1.782420 0.000000 11 H 2.488262 2.312451 1.089576 1.783269 1.788885 12 H 3.304637 4.347405 2.604628 2.881316 2.454285 13 H 2.992978 4.073137 2.955397 2.846959 3.408401 14 O 4.130105 5.338332 4.756458 5.141657 4.768279 15 C 3.893950 4.844746 5.701270 6.318623 5.994378 16 C 4.275917 4.976396 6.463121 7.063234 6.928826 17 C 3.828024 4.230459 6.221584 6.833637 6.826369 18 C 2.516915 2.752115 4.946750 5.605368 5.610958 19 H 2.676134 2.700394 4.923431 5.742851 5.452696 20 H 2.743101 2.594307 5.116463 5.669631 5.921315 21 C 5.135779 5.371604 7.565228 8.137074 8.218426 22 C 6.080546 6.510893 8.435248 8.991500 9.006487 23 N 5.632307 6.288892 7.827776 8.390534 8.291105 24 H 6.351963 7.104394 8.416834 8.967267 8.799062 25 C 7.432108 7.797942 9.806415 10.339497 10.397478 26 C 7.912763 8.082809 10.343752 10.865708 11.013507 27 C 7.231209 7.216385 9.668582 10.190814 10.400697 28 C 5.861667 5.830957 8.296935 8.841353 9.031212 29 H 5.549448 5.306645 7.928769 8.465678 8.712437 30 H 7.922929 7.770307 10.335107 10.838350 11.107617 31 H 8.993216 9.145283 11.424279 11.933020 12.099285 32 H 8.215736 8.679372 10.530710 11.053139 11.069951 33 C 4.683153 5.544550 6.237984 7.007669 6.296313 34 C 4.909658 5.511706 6.557645 7.456992 6.599478 35 C 6.033559 6.562868 7.417232 8.377470 7.288563 36 C 6.785881 7.466070 7.900515 8.810684 7.635545 37 C 6.629771 7.496016 7.644636 8.442090 7.381977 38 C 5.674292 6.639410 6.849602 7.563787 6.734198 39 H 5.891696 6.968638 6.913025 7.497539 6.804257 40 O 7.813740 8.719891 8.583256 9.335562 8.201357 41 C 8.529498 9.310381 9.235304 10.075127 8.772802 42 O 8.029828 8.672921 8.956905 9.882583 8.575524 43 H 9.543152 10.330137 10.307863 11.134265 9.854573 44 H 8.637994 9.402440 9.059355 9.895026 8.480460 45 H 6.509737 6.861080 7.905265 8.917743 7.776348 46 H 4.526083 4.942244 6.419317 7.329393 6.600290 47 H 4.555233 5.612345 6.148856 6.630749 6.418447 48 H 2.136470 2.925286 4.189671 4.491807 4.987783 11 12 13 14 15 11 H 0.000000 12 H 3.625864 0.000000 13 H 3.867241 1.761297 0.000000 14 O 5.595720 2.523320 2.797011 0.000000 15 C 6.136883 4.479479 4.320940 2.706668 0.000000 16 C 6.713959 5.676455 5.229043 4.109410 1.494774 17 C 6.265235 6.004583 5.442707 4.949972 2.549776 18 C 4.862201 5.217293 4.734047 4.811584 2.997393 19 H 4.718608 5.362119 5.218788 5.116627 3.346622 20 H 4.871258 5.797254 5.122537 5.670901 4.015419 21 C 7.534668 7.416447 6.741564 6.235000 3.715285 22 C 8.543606 7.871583 7.228535 6.264622 3.687087 23 N 8.086596 6.908007 6.393369 5.064571 2.541656 24 H 8.765269 7.217534 6.784657 5.116136 2.834104 25 C 9.888143 9.242375 8.543512 7.547654 5.009123 26 C 10.296411 10.089217 9.314522 8.616832 6.053730 27 C 9.497493 9.757410 8.959259 8.610251 6.082396 28 C 8.111423 8.490791 7.736918 7.531250 5.076958 29 H 7.617816 8.454642 7.700685 7.815005 5.515911 30 H 10.077002 10.618001 9.783878 9.601900 7.104805 31 H 11.370541 11.147988 10.348955 9.611040 7.060564 32 H 10.690170 9.737191 9.072006 7.833538 5.396851 33 C 6.644001 4.931035 5.276447 3.174135 1.535835 34 C 6.759592 5.710465 6.167556 4.380920 2.552163 35 C 7.596807 6.540017 7.259085 5.293693 3.857429 36 C 8.231692 6.630371 7.506527 5.196802 4.304394 37 C 8.143998 5.979229 6.801321 4.234130 3.791553 38 C 7.404563 5.097580 5.665030 3.077364 2.540640 39 H 7.594438 4.859976 5.324346 2.566211 2.748549 40 O 9.158116 6.714001 7.662316 4.987853 5.015780 41 C 9.707535 7.604852 8.699114 6.158756 6.016243 42 O 9.283736 7.661520 8.686321 6.321546 5.660280 43 H 10.787409 8.615160 9.657995 7.036174 6.808769 44 H 9.545449 7.461209 8.730397 6.320707 6.535290 45 H 7.950847 7.315397 8.055908 6.276595 4.731384 46 H 6.469997 5.968028 6.244068 4.883937 2.741776 47 H 6.724510 4.550850 4.262939 2.359168 1.096654 48 H 4.450789 4.098683 3.026569 3.854425 3.079354 16 17 18 19 20 16 C 0.000000 17 C 1.367426 0.000000 18 C 2.482196 1.495285 0.000000 19 H 3.017972 2.166140 1.097958 0.000000 20 H 3.361428 2.163343 1.092894 1.748724 0.000000 21 C 2.258714 1.439260 2.687940 3.252338 2.930101 22 C 2.249311 2.295832 3.774992 4.314901 4.220139 23 N 1.382372 2.252164 3.665021 4.188631 4.389069 24 H 2.131080 3.217745 4.567955 5.038126 5.350418 25 C 3.620948 3.635905 5.074950 5.583021 5.384269 26 C 4.582675 4.205976 5.470121 5.946612 5.529988 27 C 4.595000 3.815961 4.800014 5.243302 4.635989 28 C 3.650131 2.623187 3.439379 3.904209 3.257058 29 H 4.214162 2.966526 3.296834 3.677116 2.816963 30 H 5.628617 4.743913 5.555063 5.946681 5.227369 31 H 5.609978 5.290516 6.552216 7.012054 6.578320 32 H 4.161790 4.463845 5.946314 6.445170 6.347521 33 C 2.518770 3.495870 3.874171 3.797829 4.964974 34 C 2.975936 3.546172 3.822194 3.398240 4.871341 35 C 4.332275 4.887909 5.116698 4.530943 6.127846 36 C 5.063548 5.864909 6.143437 5.665704 7.202930 37 C 4.808977 5.835714 6.178794 5.915698 7.270348 38 C 3.705217 4.828620 5.214044 5.153585 6.299179 39 H 4.023964 5.240764 5.642920 5.752409 6.690682 40 O 6.083198 7.172102 7.525238 7.272211 8.616621 41 C 6.974825 7.931344 8.211105 7.785969 9.287921 42 O 6.415092 7.208403 7.473188 6.929080 8.518021 43 H 7.679105 8.685512 9.087599 8.688429 10.167661 44 H 7.610678 8.507614 8.615055 8.136854 9.674187 45 H 4.998742 5.332097 5.490182 4.751636 6.411003 46 H 2.700428 2.859776 3.073063 2.542375 4.045730 47 H 2.134973 3.336736 3.895653 4.379694 4.828618 48 H 3.082833 2.755982 2.134999 3.040814 2.367517 21 22 23 24 25 21 C 0.000000 22 C 1.424905 0.000000 23 N 2.265243 1.383776 0.000000 24 H 3.239837 2.134497 1.008582 0.000000 25 C 2.470692 1.397693 2.524235 2.887001 0.000000 26 C 2.799440 2.384526 3.722638 4.232959 1.390964 27 C 2.408272 2.768597 4.131840 4.882754 2.440435 28 C 1.404967 2.437304 3.585052 4.504507 2.848744 29 H 2.168863 3.430335 4.434076 5.403212 3.935731 30 H 3.395072 3.854934 5.217378 5.964655 3.413866 31 H 3.885790 3.373686 4.644321 5.016756 2.143540 32 H 3.458723 2.171328 2.861129 2.839235 1.086971 33 C 4.543800 4.402536 3.257349 3.310295 5.616968 34 C 4.458341 4.495303 3.666694 3.881493 5.643578 35 C 5.673132 5.621500 4.837770 4.893830 6.621233 36 C 6.694813 6.454614 5.474264 5.302717 7.417534 37 C 6.752072 6.388717 5.206903 4.896409 7.394797 38 C 5.823249 5.478537 4.204316 3.946542 6.581681 39 H 6.247161 5.825422 4.468987 4.109761 6.909458 40 O 8.060776 7.595034 6.375482 5.928633 8.519143 41 C 8.775527 8.379117 7.276302 6.890998 9.258543 42 O 7.977923 7.684888 6.735837 6.482794 8.550040 43 H 9.419400 8.895920 7.815639 7.327476 9.652988 44 H 9.460958 9.178176 8.059278 7.739608 10.137380 45 H 5.986668 6.040920 5.464860 5.603601 6.950784 46 H 3.709565 4.008277 3.473505 3.942944 5.174736 47 H 4.340515 4.057028 2.772724 2.768324 5.263626 48 H 3.903049 4.658130 4.240276 4.965078 5.943253 26 27 28 29 30 26 C 0.000000 27 C 1.409503 0.000000 28 C 2.437317 1.389544 0.000000 29 H 3.423426 2.155455 1.087032 0.000000 30 H 2.159774 1.086529 2.145850 2.478694 0.000000 31 H 1.086527 2.161689 3.412479 4.308637 2.474787 32 H 2.163335 3.430033 3.935714 5.022694 4.314467 33 C 6.698277 6.803723 5.865310 6.315562 7.819516 34 C 6.557608 6.544343 5.609678 5.975211 7.483916 35 C 7.518904 7.569212 6.733364 7.091995 8.466079 36 C 8.454667 8.650829 7.858937 8.291312 9.599018 37 C 8.562390 8.848095 8.043763 8.541147 9.862581 38 C 7.776867 8.034738 7.178523 7.686669 9.077055 39 H 8.162886 8.479963 7.640760 8.177685 9.543934 40 O 9.737562 10.115932 9.365934 9.896810 11.140682 41 C 10.396713 10.730009 9.995399 10.477038 11.706132 42 O 9.577397 9.825097 9.097914 9.533198 10.747850 43 H 10.812545 11.256645 10.627447 11.177133 12.231557 44 H 11.253243 11.498230 10.676389 11.078537 12.463943 45 H 7.701819 7.670658 6.877886 7.162041 8.480244 46 H 5.913259 5.727176 4.729851 5.005195 6.609161 47 H 6.420956 6.613480 5.723741 6.252131 7.662888 48 H 6.497270 5.993694 4.753909 4.703946 6.774509 31 32 33 34 35 31 H 0.000000 32 H 2.484932 0.000000 33 C 7.656798 5.895992 0.000000 34 C 7.503114 6.024633 1.398821 0.000000 35 C 8.385819 6.897410 2.451170 1.404952 0.000000 36 C 9.285820 7.533640 2.768568 2.373743 1.381241 37 C 9.408104 7.427565 2.382678 2.746143 2.420956 38 C 8.672481 6.670034 1.411395 2.436140 2.851508 39 H 9.044241 6.927119 2.178484 3.423087 3.934363 40 O 10.530792 8.432674 3.706596 4.107128 3.571998 41 C 11.164272 9.199107 4.560383 4.546795 3.590540 42 O 10.346592 8.586454 4.126427 3.697711 2.483195 43 H 11.505351 9.484557 5.373441 5.358782 4.364576 44 H 12.063618 10.139329 5.115241 5.103496 4.150464 45 H 8.528578 7.280324 3.438098 2.179874 1.084613 46 H 6.889815 5.723346 2.149955 1.085424 2.149246 47 H 7.368666 5.483836 2.133913 3.403283 4.573051 48 H 7.544889 6.668332 4.418699 4.979216 6.334488 36 37 38 39 40 36 C 0.000000 37 C 1.392098 0.000000 38 C 2.426836 1.379720 0.000000 39 H 3.412423 2.155120 1.083263 0.000000 40 O 2.262066 1.377001 2.480060 2.804964 0.000000 41 C 2.234377 2.235505 3.588085 4.131590 1.430559 42 O 1.374443 2.263057 3.574361 4.417192 2.317780 43 H 3.050725 3.052874 4.363745 4.825149 2.070247 44 H 2.882597 2.884137 4.147033 4.616709 2.075844 45 H 2.155760 3.408836 3.936091 5.018947 4.416957 46 H 3.358032 3.831418 3.415169 4.316495 5.191062 47 H 4.746445 3.938018 2.571102 2.344280 4.972485 48 H 7.038339 6.659440 5.441278 5.463720 7.863378 41 42 43 44 45 41 C 0.000000 42 O 1.433111 0.000000 43 H 1.093748 2.071136 0.000000 44 H 1.099468 2.075872 1.806549 0.000000 45 H 4.138501 2.808748 4.822879 4.634015 0.000000 46 H 5.573407 4.609984 6.368272 6.106426 2.497274 47 H 6.154023 6.032078 6.872351 6.692586 5.536011 48 H 8.811817 8.391261 9.708872 9.138549 6.962974 46 47 48 46 H 0.000000 47 H 3.757129 0.000000 48 H 4.604354 3.467171 0.000000 Stoichiometry C22H19N3O4 Framework group C1[X(C22H19N3O4)] Deg. of freedom 138 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 1.085077 2.117521 -0.051470 2 7 0 -0.092811 1.436030 -0.647450 3 6 0 -1.003828 2.187298 -1.334883 4 6 0 -0.968713 3.692228 -1.092240 5 7 0 -0.362319 4.092294 0.165149 6 6 0 0.683479 3.400597 0.699870 7 8 0 1.304995 3.766273 1.690929 8 6 0 -0.752789 5.376488 0.729211 9 1 0 -0.506876 6.198040 0.043072 10 1 0 -1.831852 5.392092 0.921654 11 1 0 -0.208363 5.514526 1.662871 12 1 0 -2.009562 4.026838 -1.110098 13 1 0 -0.469641 4.168533 -1.953148 14 8 0 -1.819424 1.724868 -2.125936 15 6 0 -0.103484 -0.024683 -0.976731 16 6 0 1.241789 -0.606622 -0.683584 17 6 0 2.169418 -0.088302 0.177057 18 6 0 1.905544 1.207289 0.875407 19 1 0 1.367830 1.069831 1.822762 20 1 0 2.825313 1.741011 1.127567 21 6 0 3.281490 -1.001599 0.202644 22 6 0 2.948535 -2.071674 -0.677376 23 7 0 1.701205 -1.799019 -1.210914 24 1 0 1.173537 -2.412640 -1.812807 25 6 0 3.810435 -3.149780 -0.897290 26 6 0 5.025744 -3.149910 -0.220677 27 6 0 5.376787 -2.100400 0.652246 28 6 0 4.518325 -1.029374 0.868528 29 1 0 4.797803 -0.226176 1.545582 30 1 0 6.334829 -2.132924 1.163757 31 1 0 5.716885 -3.975061 -0.368967 32 1 0 3.542346 -3.959171 -1.571472 33 6 0 -1.233814 -0.765768 -0.247392 34 6 0 -1.085558 -1.163003 1.085622 35 6 0 -2.104029 -1.841091 1.776130 36 6 0 -3.263736 -2.106438 1.074347 37 6 0 -3.416537 -1.721185 -0.254627 38 6 0 -2.427429 -1.050888 -0.944548 39 1 0 -2.570076 -0.723974 -1.967406 40 8 0 -4.646135 -2.135218 -0.715929 41 6 0 -5.337647 -2.634868 0.432400 42 8 0 -4.388748 -2.773101 1.497431 43 1 0 -5.768622 -3.613220 0.201378 44 1 0 -6.119792 -1.921950 0.730440 45 1 0 -1.984304 -2.150249 2.808831 46 1 0 -0.153731 -0.954953 1.601914 47 1 0 -0.314562 -0.090463 -2.050867 48 1 0 1.756458 2.427200 -0.870391 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1803500 0.1386418 0.0900390 Standard basis: 6-31G(d) (6D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 888 primitive gaussians, 473 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2718.2503740879 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 473 RedAO= T EigKep= 3.45D-04 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-13362/179473/Gau-10091.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000111 0.000040 -0.000372 Ang= -0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1314.94027135 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0093 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 -0.000003125 -0.000032242 -0.000037025 2 7 -0.000008259 0.000013547 0.000025038 3 6 0.000004668 -0.000020594 -0.000005642 4 6 -0.000002441 0.000025398 -0.000004223 5 7 0.000008637 -0.000010614 0.000005095 6 6 0.000011061 0.000007268 0.000005280 7 8 -0.000006422 0.000007188 0.000005287 8 6 0.000008714 0.000009813 -0.000011350 9 1 -0.000006953 0.000007462 0.000010643 10 1 0.000003047 -0.000001079 -0.000001161 11 1 -0.000004974 0.000000961 0.000004673 12 1 -0.000003009 -0.000010946 -0.000001045 13 1 -0.000002158 -0.000000305 0.000000688 14 8 -0.000020432 0.000012168 0.000020859 15 6 0.000004348 0.000004569 0.000007814 16 6 -0.000012604 -0.000013911 -0.000005104 17 6 -0.000026475 -0.000051947 -0.000005457 18 6 0.000009197 0.000038284 0.000004007 19 1 0.000000870 0.000004014 -0.000003531 20 1 0.000004858 -0.000002495 0.000002177 21 6 0.000035710 0.000035148 -0.000000865 22 6 -0.000019291 -0.000013608 0.000005691 23 7 -0.000007751 0.000025963 0.000000483 24 1 0.000014786 -0.000013115 -0.000003761 25 6 0.000008498 0.000003016 -0.000003657 26 6 -0.000007626 -0.000003298 0.000001434 27 6 0.000009061 0.000002724 -0.000001058 28 6 -0.000009971 -0.000006532 -0.000002402 29 1 0.000000676 0.000000045 0.000000034 30 1 0.000003518 0.000000390 -0.000000388 31 1 0.000005023 -0.000001890 -0.000002705 32 1 0.000004228 0.000000300 0.000001869 33 6 -0.000007194 0.000011075 -0.000003412 34 6 0.000003137 -0.000009011 0.000012432 35 6 -0.000001788 -0.000008250 -0.000022583 36 6 0.000000629 0.000024339 0.000007132 37 6 0.000011926 -0.000019493 0.000006148 38 6 -0.000000272 -0.000010357 -0.000029386 39 1 0.000000285 0.000002783 -0.000000176 40 8 -0.000010282 0.000000670 0.000015352 41 6 -0.000001900 0.000014185 -0.000002465 42 8 -0.000007088 -0.000017419 0.000002066 43 1 0.000003670 -0.000002241 -0.000001757 44 1 0.000000177 -0.000003685 -0.000001846 45 1 -0.000000074 -0.000000111 0.000000236 46 1 0.000008215 0.000000367 0.000002255 47 1 0.000003453 0.000002002 0.000003419 48 1 0.000001698 -0.000000535 0.000000887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051947 RMS 0.000012133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028212 RMS 0.000006407 Search for a local minimum. Step number 44 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 DE= -4.22D-07 DEPred=-1.05D-07 R= 4.02D+00 Trust test= 4.02D+00 RLast= 9.56D-03 DXMaxT set to 1.53D-01 ITU= 0 1 -1 1 -1 1 -1 1 1 -1 -1 1 1 1 1 1 1 0 1 1 ITU= 1 1 1 1 1 1 1 0 -1 1 1 0 -1 1 1 1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00049 0.00121 0.00187 0.00213 0.00349 Eigenvalues --- 0.00585 0.00760 0.00836 0.01324 0.01424 Eigenvalues --- 0.01544 0.01727 0.02009 0.02187 0.02553 Eigenvalues --- 0.02650 0.02696 0.02778 0.02810 0.02814 Eigenvalues --- 0.02817 0.02819 0.02823 0.02833 0.02861 Eigenvalues --- 0.02863 0.02867 0.02875 0.02882 0.02907 Eigenvalues --- 0.03037 0.03107 0.03628 0.03823 0.04120 Eigenvalues --- 0.05135 0.05409 0.05829 0.05988 0.06104 Eigenvalues --- 0.06559 0.06849 0.07488 0.07531 0.07610 Eigenvalues --- 0.07778 0.08664 0.09798 0.09967 0.10665 Eigenvalues --- 0.11750 0.11810 0.12033 0.14517 0.15677 Eigenvalues --- 0.15887 0.15944 0.15998 0.15998 0.16003 Eigenvalues --- 0.16010 0.16026 0.16399 0.16675 0.17578 Eigenvalues --- 0.19183 0.19457 0.20297 0.20627 0.21620 Eigenvalues --- 0.22023 0.22354 0.22530 0.23126 0.23537 Eigenvalues --- 0.23735 0.23831 0.24236 0.24622 0.24865 Eigenvalues --- 0.24925 0.25123 0.26175 0.27305 0.28070 Eigenvalues --- 0.28670 0.29534 0.30446 0.30848 0.31572 Eigenvalues --- 0.31680 0.31759 0.31798 0.32039 0.32077 Eigenvalues --- 0.32158 0.32228 0.32248 0.32369 0.32594 Eigenvalues --- 0.32882 0.33248 0.33291 0.33310 0.33333 Eigenvalues --- 0.33339 0.33372 0.33520 0.34506 0.34583 Eigenvalues --- 0.36639 0.37099 0.37643 0.37793 0.39613 Eigenvalues --- 0.41462 0.43932 0.46415 0.48669 0.48820 Eigenvalues --- 0.49687 0.50467 0.50977 0.51452 0.52923 Eigenvalues --- 0.53154 0.55048 0.55353 0.55964 0.56211 Eigenvalues --- 0.56833 0.56934 0.57001 0.58175 0.61178 Eigenvalues --- 0.73482 1.00380 1.01245 En-DIIS/RFO-DIIS IScMMF= 0 using points: 44 43 42 41 40 RFO step: Lambda=-2.14869065D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05053 0.33776 -0.62015 0.06182 0.17003 Iteration 1 RMS(Cart)= 0.00261272 RMS(Int)= 0.00000307 Iteration 2 RMS(Cart)= 0.00000308 RMS(Int)= 0.00000206 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80740 0.00002 0.00005 0.00006 0.00011 2.80751 R2 2.91047 0.00001 0.00003 -0.00001 0.00002 2.91049 R3 2.90354 -0.00001 -0.00002 0.00000 -0.00002 2.90352 R4 2.08495 0.00000 -0.00001 0.00001 0.00000 2.08495 R5 2.58203 -0.00001 0.00006 0.00004 0.00010 2.58214 R6 2.82968 -0.00002 -0.00007 -0.00005 -0.00011 2.82957 R7 2.88140 0.00001 -0.00001 -0.00001 -0.00002 2.88137 R8 2.31813 0.00003 -0.00002 -0.00001 -0.00003 2.31811 R9 2.74420 0.00001 0.00000 0.00002 0.00002 2.74422 R10 2.06633 -0.00001 0.00001 0.00001 0.00001 2.06635 R11 2.08479 0.00000 -0.00001 -0.00002 -0.00004 2.08475 R12 2.57590 0.00000 -0.00001 -0.00004 -0.00006 2.57585 R13 2.75134 0.00000 0.00000 0.00003 0.00003 2.75138 R14 2.31613 -0.00001 0.00000 0.00000 0.00000 2.31613 R15 2.07544 0.00000 0.00000 -0.00003 -0.00003 2.07541 R16 2.07152 0.00000 0.00001 0.00002 0.00003 2.07155 R17 2.05900 0.00000 0.00000 -0.00001 -0.00001 2.05899 R18 2.82471 0.00001 0.00001 0.00001 0.00002 2.82473 R19 2.90231 -0.00002 -0.00006 0.00004 -0.00003 2.90228 R20 2.07238 0.00000 0.00002 0.00002 0.00003 2.07241 R21 2.58406 0.00001 -0.00004 0.00001 -0.00003 2.58403 R22 2.61230 -0.00002 0.00004 -0.00004 0.00000 2.61230 R23 2.82568 0.00002 -0.00001 0.00001 0.00001 2.82569 R24 2.71981 -0.00002 0.00002 -0.00003 -0.00001 2.71980 R25 2.07484 0.00000 0.00002 -0.00003 -0.00001 2.07483 R26 2.06527 0.00000 0.00001 -0.00001 0.00000 2.06527 R27 2.69268 0.00002 0.00000 0.00003 0.00003 2.69271 R28 2.65500 0.00000 0.00000 0.00002 0.00002 2.65502 R29 2.61496 0.00000 0.00004 0.00000 0.00004 2.61500 R30 2.64126 -0.00001 -0.00003 0.00000 -0.00003 2.64123 R31 1.90594 -0.00002 0.00003 -0.00004 -0.00001 1.90593 R32 2.62854 0.00000 0.00000 0.00000 0.00001 2.62855 R33 2.05408 0.00000 0.00000 0.00000 0.00000 2.05408 R34 2.66357 0.00000 -0.00001 0.00000 -0.00001 2.66357 R35 2.05324 0.00000 0.00000 0.00000 -0.00001 2.05323 R36 2.62586 0.00000 0.00000 0.00000 0.00000 2.62586 R37 2.05324 0.00000 0.00000 0.00000 0.00000 2.05324 R38 2.05419 0.00000 0.00000 0.00000 0.00000 2.05419 R39 2.64339 0.00001 -0.00002 0.00005 0.00003 2.64342 R40 2.66715 -0.00002 -0.00004 -0.00003 -0.00007 2.66708 R41 2.65497 -0.00001 -0.00002 -0.00002 -0.00004 2.65494 R42 2.05115 0.00000 0.00001 0.00000 0.00001 2.05117 R43 2.61017 0.00001 0.00002 0.00002 0.00004 2.61021 R44 2.04962 0.00000 0.00000 0.00000 0.00000 2.04962 R45 2.63068 -0.00001 -0.00002 -0.00002 -0.00003 2.63065 R46 2.59732 0.00000 0.00001 0.00001 0.00002 2.59734 R47 2.60729 0.00001 0.00002 0.00002 0.00004 2.60733 R48 2.60216 0.00001 0.00001 0.00001 0.00002 2.60217 R49 2.04707 0.00000 0.00001 0.00000 0.00001 2.04708 R50 2.70336 -0.00001 0.00001 0.00000 0.00000 2.70337 R51 2.70819 0.00001 0.00000 0.00001 0.00001 2.70820 R52 2.06688 0.00000 -0.00001 -0.00002 -0.00003 2.06686 R53 2.07769 0.00000 0.00000 0.00001 0.00001 2.07770 A1 1.95101 -0.00001 0.00013 -0.00006 0.00007 1.95109 A2 1.97537 -0.00001 -0.00003 -0.00007 -0.00010 1.97528 A3 1.88964 0.00000 -0.00004 0.00006 0.00002 1.88965 A4 1.91610 0.00001 -0.00013 0.00002 -0.00012 1.91598 A5 1.86182 0.00000 0.00003 -0.00001 0.00002 1.86183 A6 1.86407 0.00000 0.00005 0.00007 0.00012 1.86420 A7 2.06946 0.00001 0.00005 0.00004 0.00009 2.06955 A8 2.14284 0.00000 -0.00014 0.00003 -0.00010 2.14274 A9 2.00531 -0.00001 -0.00021 -0.00003 -0.00025 2.00507 A10 2.03450 0.00000 0.00012 0.00009 0.00022 2.03472 A11 2.16575 -0.00001 -0.00010 -0.00003 -0.00013 2.16562 A12 2.08288 0.00001 -0.00003 -0.00006 -0.00008 2.08280 A13 2.00349 0.00000 0.00014 0.00009 0.00023 2.00372 A14 1.85200 0.00000 -0.00002 -0.00004 -0.00006 1.85194 A15 1.88847 0.00000 -0.00009 -0.00001 -0.00010 1.88837 A16 1.90427 0.00000 -0.00001 -0.00002 -0.00003 1.90424 A17 1.94748 0.00000 -0.00007 -0.00002 -0.00009 1.94739 A18 1.86059 0.00000 0.00003 0.00000 0.00003 1.86062 A19 2.11793 0.00000 0.00010 0.00015 0.00026 2.11819 A20 2.05608 0.00000 -0.00010 -0.00008 -0.00018 2.05590 A21 2.09597 0.00000 -0.00002 0.00005 0.00002 2.09599 A22 2.01687 0.00000 0.00017 0.00007 0.00024 2.01711 A23 2.10690 -0.00001 -0.00011 -0.00003 -0.00014 2.10676 A24 2.15898 0.00000 -0.00006 -0.00004 -0.00010 2.15888 A25 1.93661 -0.00001 -0.00003 -0.00011 -0.00014 1.93646 A26 1.92257 0.00001 0.00002 0.00011 0.00013 1.92271 A27 1.88569 -0.00001 -0.00006 0.00001 -0.00005 1.88565 A28 1.89593 0.00000 0.00000 -0.00004 -0.00003 1.89590 A29 1.90572 0.00001 0.00006 0.00009 0.00015 1.90587 A30 1.91731 0.00000 0.00001 -0.00007 -0.00006 1.91725 A31 1.90735 0.00001 0.00010 0.00005 0.00016 1.90751 A32 1.95145 -0.00001 0.00003 -0.00003 0.00000 1.95144 A33 1.84967 0.00000 0.00015 0.00007 0.00021 1.84988 A34 1.96208 0.00001 -0.00024 0.00002 -0.00023 1.96185 A35 1.91980 0.00000 -0.00001 -0.00004 -0.00005 1.91975 A36 1.86976 0.00000 -0.00001 -0.00007 -0.00008 1.86969 A37 2.19739 0.00000 0.00018 0.00002 0.00021 2.19760 A38 2.16531 -0.00002 -0.00018 -0.00005 -0.00024 2.16507 A39 1.91941 0.00001 0.00001 0.00003 0.00003 1.91945 A40 2.09747 -0.00002 0.00004 -0.00005 0.00000 2.09746 A41 1.87006 -0.00001 0.00001 -0.00002 -0.00001 1.87005 A42 2.31565 0.00002 -0.00005 0.00006 0.00001 2.31567 A43 1.90265 0.00001 0.00007 0.00012 0.00019 1.90284 A44 1.91044 0.00000 -0.00002 -0.00004 -0.00006 1.91038 A45 1.87473 0.00000 0.00000 0.00004 0.00004 1.87477 A46 1.96159 0.00000 -0.00003 -0.00007 -0.00010 1.96149 A47 1.96317 0.00000 -0.00002 0.00000 -0.00001 1.96315 A48 1.84858 0.00000 0.00000 -0.00007 -0.00007 1.84850 A49 1.85982 0.00000 0.00001 0.00000 0.00001 1.85983 A50 2.34784 0.00001 0.00001 0.00005 0.00006 2.34790 A51 2.07552 -0.00001 -0.00003 -0.00005 -0.00007 2.07545 A52 1.87631 0.00000 -0.00002 0.00000 -0.00002 1.87629 A53 2.13217 0.00001 0.00003 0.00002 0.00005 2.13221 A54 2.27467 0.00000 -0.00001 -0.00002 -0.00003 2.27464 A55 1.89911 0.00000 -0.00001 -0.00001 -0.00002 1.89909 A56 2.18776 0.00000 -0.00012 -0.00004 -0.00016 2.18761 A57 2.19175 0.00000 -0.00004 0.00002 -0.00001 2.19173 A58 2.05141 0.00000 0.00000 0.00001 0.00001 2.05142 A59 2.11749 -0.00001 -0.00002 -0.00001 -0.00003 2.11746 A60 2.11429 0.00000 0.00002 0.00000 0.00002 2.11430 A61 2.11623 0.00000 -0.00001 -0.00003 -0.00004 2.11619 A62 2.08226 0.00000 0.00002 0.00001 0.00003 2.08229 A63 2.08469 0.00000 0.00000 0.00001 0.00001 2.08470 A64 2.11349 0.00000 0.00001 0.00002 0.00003 2.11352 A65 2.08159 0.00000 0.00000 0.00000 0.00000 2.08159 A66 2.08810 0.00000 -0.00001 -0.00002 -0.00003 2.08807 A67 2.07754 0.00000 0.00001 0.00002 0.00003 2.07757 A68 2.10241 0.00000 0.00000 0.00000 0.00000 2.10241 A69 2.10322 0.00000 -0.00001 -0.00002 -0.00003 2.10319 A70 2.10780 0.00002 -0.00008 0.00007 -0.00001 2.10779 A71 2.07753 -0.00002 0.00006 -0.00005 0.00000 2.07753 A72 2.09784 0.00000 0.00002 -0.00001 0.00001 2.09784 A73 2.12773 0.00000 -0.00002 0.00000 -0.00002 2.12771 A74 2.08270 0.00001 -0.00001 0.00007 0.00006 2.08276 A75 2.07267 0.00000 0.00003 -0.00007 -0.00004 2.07262 A76 2.03941 0.00000 0.00001 0.00000 0.00001 2.03942 A77 2.12411 0.00000 0.00000 0.00001 0.00001 2.12412 A78 2.11962 0.00000 -0.00001 -0.00001 -0.00002 2.11960 A79 2.12238 0.00000 0.00001 0.00000 0.00000 2.12239 A80 2.24468 0.00000 0.00000 0.00000 0.00000 2.24468 A81 1.91585 0.00000 0.00000 0.00000 0.00000 1.91585 A82 2.13309 0.00000 -0.00002 -0.00001 -0.00003 2.13306 A83 1.91200 0.00000 0.00001 0.00000 0.00001 1.91201 A84 2.23789 0.00000 0.00002 0.00000 0.00002 2.23791 A85 2.04589 0.00000 0.00001 0.00002 0.00003 2.04591 A86 2.11391 0.00000 0.00002 0.00000 0.00001 2.11392 A87 2.12277 0.00000 -0.00003 -0.00002 -0.00004 2.12273 A88 1.84185 0.00000 -0.00003 -0.00006 -0.00008 1.84176 A89 1.88617 0.00000 -0.00001 0.00000 -0.00001 1.88616 A90 1.91064 0.00000 0.00001 -0.00001 -0.00001 1.91063 A91 1.91240 0.00000 -0.00001 0.00001 0.00000 1.91240 A92 1.90879 0.00000 0.00000 -0.00002 -0.00002 1.90877 A93 1.90934 0.00000 0.00000 0.00001 0.00000 1.90935 A94 1.93580 0.00000 0.00001 0.00002 0.00003 1.93583 A95 1.84047 0.00000 -0.00003 -0.00006 -0.00008 1.84039 D1 0.80716 0.00000 -0.00042 -0.00006 -0.00048 0.80667 D2 -2.73526 0.00000 -0.00134 0.00004 -0.00130 -2.73656 D3 2.98161 0.00000 -0.00052 -0.00014 -0.00066 2.98095 D4 -0.56080 0.00000 -0.00144 -0.00003 -0.00147 -0.56228 D5 -1.23863 0.00000 -0.00051 -0.00005 -0.00056 -1.23918 D6 1.50214 0.00000 -0.00142 0.00005 -0.00137 1.50077 D7 -0.59661 0.00000 0.00082 -0.00021 0.00061 -0.59600 D8 2.57542 0.00000 0.00068 -0.00008 0.00061 2.57603 D9 -2.80375 0.00001 0.00086 -0.00009 0.00077 -2.80298 D10 0.36828 0.00001 0.00073 0.00004 0.00077 0.36905 D11 1.46586 0.00000 0.00086 -0.00018 0.00068 1.46654 D12 -1.64530 0.00000 0.00072 -0.00005 0.00068 -1.64462 D13 0.85070 0.00000 0.00006 -0.00008 -0.00002 0.85067 D14 -1.30136 0.00000 0.00007 -0.00006 0.00001 -1.30135 D15 2.98240 0.00000 0.00008 0.00002 0.00010 2.98250 D16 3.04399 -0.00001 0.00010 -0.00019 -0.00009 3.04390 D17 0.89194 -0.00001 0.00011 -0.00017 -0.00006 0.89188 D18 -1.10749 0.00000 0.00012 -0.00009 0.00003 -1.10746 D19 -1.22705 0.00000 0.00009 -0.00016 -0.00007 -1.22712 D20 2.90408 0.00000 0.00010 -0.00013 -0.00004 2.90405 D21 0.90465 0.00000 0.00011 -0.00005 0.00006 0.90471 D22 -0.30699 0.00000 -0.00053 -0.00019 -0.00072 -0.30771 D23 2.82303 0.00000 -0.00051 -0.00014 -0.00065 2.82238 D24 -3.07852 0.00000 0.00031 -0.00029 0.00001 -3.07852 D25 0.05149 0.00000 0.00033 -0.00025 0.00007 0.05157 D26 -0.05497 0.00000 0.00192 0.00017 0.00208 -0.05289 D27 2.12867 0.00001 0.00169 0.00021 0.00191 2.13057 D28 -2.12303 0.00000 0.00179 0.00015 0.00194 -2.12109 D29 2.69923 0.00000 0.00109 0.00028 0.00137 2.70060 D30 -1.40031 0.00001 0.00086 0.00032 0.00119 -1.39912 D31 0.63118 0.00000 0.00096 0.00027 0.00122 0.63240 D32 -0.39285 0.00000 0.00106 0.00063 0.00169 -0.39115 D33 -2.49733 0.00000 0.00100 0.00063 0.00163 -2.49570 D34 1.79471 0.00000 0.00101 0.00065 0.00166 1.79637 D35 2.75975 0.00000 0.00104 0.00059 0.00163 2.76137 D36 0.65526 0.00000 0.00098 0.00059 0.00156 0.65683 D37 -1.33588 0.00000 0.00099 0.00061 0.00160 -1.33428 D38 0.60229 0.00000 -0.00065 -0.00093 -0.00157 0.60072 D39 -2.71314 0.00000 -0.00077 -0.00017 -0.00094 -2.71407 D40 2.67774 0.00000 -0.00058 -0.00094 -0.00152 2.67622 D41 -0.63769 0.00000 -0.00071 -0.00017 -0.00088 -0.63857 D42 -1.55413 0.00000 -0.00059 -0.00096 -0.00155 -1.55568 D43 1.41363 0.00000 -0.00071 -0.00020 -0.00091 1.41271 D44 -0.08802 0.00000 -0.00029 0.00070 0.00042 -0.08760 D45 3.02212 0.00000 -0.00015 0.00057 0.00042 3.02254 D46 -3.05186 0.00000 -0.00015 -0.00006 -0.00021 -3.05207 D47 0.05828 0.00001 -0.00001 -0.00019 -0.00021 0.05807 D48 -1.05388 0.00001 0.00050 0.00137 0.00187 -1.05201 D49 1.04628 0.00000 0.00049 0.00133 0.00182 1.04810 D50 3.14072 0.00000 0.00048 0.00132 0.00180 -3.14066 D51 1.91616 0.00000 0.00039 0.00213 0.00252 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-3.08600 0.00000 0.00015 0.00014 0.00029 -3.08572 D71 -0.04244 0.00000 -0.00150 -0.00024 -0.00174 -0.04418 D72 0.00828 0.00000 0.00028 -0.00001 0.00027 0.00855 D73 3.05185 0.00000 -0.00137 -0.00039 -0.00176 3.05009 D74 -0.58562 0.00000 0.00066 0.00009 0.00075 -0.58487 D75 1.53563 0.00000 0.00066 0.00009 0.00075 1.53638 D76 -2.66299 0.00000 0.00062 -0.00005 0.00057 -2.66241 D77 2.55375 0.00000 0.00068 0.00019 0.00087 2.55462 D78 -1.60819 0.00000 0.00068 0.00018 0.00087 -1.60732 D79 0.47638 0.00000 0.00065 0.00005 0.00070 0.47708 D80 -0.00471 0.00000 0.00002 -0.00010 -0.00008 -0.00479 D81 3.13379 0.00000 0.00005 0.00000 0.00005 3.13384 D82 3.13890 0.00000 0.00000 -0.00019 -0.00019 3.13871 D83 -0.00579 0.00000 0.00002 -0.00009 -0.00006 -0.00585 D84 0.00964 0.00000 0.00015 0.00010 0.00024 0.00988 D85 -3.14116 0.00000 0.00007 0.00008 0.00015 -3.14101 D86 -3.12943 0.00000 0.00012 0.00001 0.00014 -3.12929 D87 0.00295 0.00000 0.00005 0.00000 0.00005 0.00300 D88 3.14152 0.00000 -0.00007 -0.00015 -0.00022 3.14131 D89 0.00352 0.00000 -0.00006 -0.00009 -0.00015 0.00337 D90 -0.00346 0.00000 -0.00004 -0.00003 -0.00007 -0.00353 D91 -3.14146 0.00000 -0.00003 0.00002 -0.00001 -3.14147 D92 -0.01106 0.00000 -0.00026 -0.00006 -0.00031 -0.01137 D93 -3.05435 0.00000 0.00140 0.00033 0.00173 -3.05261 D94 3.14076 0.00000 -0.00018 -0.00004 -0.00022 3.14055 D95 0.09747 0.00000 0.00148 0.00035 0.00183 0.09930 D96 -0.00001 0.00000 -0.00002 0.00004 0.00002 0.00001 D97 3.14118 0.00000 -0.00002 0.00000 -0.00002 3.14116 D98 3.13007 0.00000 -0.00011 0.00002 -0.00009 3.12997 D99 -0.01193 0.00000 -0.00011 -0.00002 -0.00013 -0.01206 D100 -0.00240 0.00000 -0.00002 -0.00004 -0.00006 -0.00246 D101 3.13958 0.00000 0.00000 -0.00004 -0.00004 3.13955 D102 3.13959 0.00000 -0.00002 0.00000 -0.00002 3.13957 D103 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D104 0.00188 0.00000 0.00003 0.00000 0.00004 0.00191 D105 -3.14084 0.00000 0.00003 -0.00001 0.00003 -3.14081 D106 -3.14011 0.00000 0.00001 0.00000 0.00001 -3.14010 D107 0.00036 0.00000 0.00001 -0.00001 0.00001 0.00037 D108 0.00115 0.00000 0.00000 0.00003 0.00003 0.00119 D109 3.13915 0.00000 -0.00001 -0.00002 -0.00003 3.13912 D110 -3.13931 0.00000 0.00000 0.00004 0.00004 -3.13927 D111 -0.00131 0.00000 -0.00001 -0.00001 -0.00002 -0.00134 D112 3.14071 0.00000 0.00028 0.00000 0.00028 3.14099 D113 -0.01491 0.00000 0.00036 0.00008 0.00044 -0.01447 D114 -0.00831 0.00000 0.00007 0.00003 0.00010 -0.00821 D115 3.11925 0.00000 0.00015 0.00011 0.00026 3.11952 D116 3.13855 0.00000 -0.00031 0.00001 -0.00030 3.13825 D117 -0.04008 0.00000 -0.00035 -0.00004 -0.00039 -0.04047 D118 0.00425 0.00000 -0.00010 -0.00002 -0.00012 0.00414 D119 3.10881 0.00000 -0.00014 -0.00007 -0.00021 3.10860 D120 0.00570 0.00000 0.00002 -0.00001 0.00001 0.00571 D121 3.13826 0.00000 0.00000 0.00000 0.00000 3.13826 D122 -3.12194 0.00000 -0.00006 -0.00009 -0.00016 -3.12210 D123 0.01062 0.00000 -0.00009 -0.00008 -0.00017 0.01045 D124 0.00066 0.00000 -0.00007 -0.00002 -0.00009 0.00057 D125 3.11444 0.00000 -0.00006 0.00000 -0.00006 3.11438 D126 -3.13192 0.00000 -0.00005 -0.00003 -0.00008 -3.13200 D127 -0.01815 0.00000 -0.00003 -0.00001 -0.00005 -0.01819 D128 -0.00458 0.00000 0.00004 0.00003 0.00006 -0.00452 D129 3.11690 0.00000 0.00004 0.00002 0.00006 3.11696 D130 -3.12308 0.00000 0.00002 0.00002 0.00004 -3.12304 D131 -0.00160 0.00000 0.00003 0.00001 0.00004 -0.00156 D132 3.03306 0.00000 -0.00018 -0.00029 -0.00047 3.03259 D133 -0.13371 0.00000 -0.00017 -0.00028 -0.00044 -0.13415 D134 0.00202 0.00000 0.00005 -0.00001 0.00004 0.00206 D135 -3.10234 0.00000 0.00009 0.00004 0.00014 -3.10221 D136 -3.11545 0.00000 0.00004 0.00000 0.00004 -3.11541 D137 0.06338 0.00000 0.00009 0.00005 0.00014 0.06351 D138 0.13648 0.00000 0.00012 0.00026 0.00038 0.13686 D139 -3.02678 0.00000 0.00013 0.00026 0.00038 -3.02639 D140 -0.21819 0.00000 -0.00023 -0.00043 -0.00066 -0.21885 D141 -2.29570 0.00000 -0.00022 -0.00041 -0.00063 -2.29633 D142 1.86099 0.00000 -0.00024 -0.00042 -0.00066 1.86033 D143 0.21715 0.00000 0.00024 0.00044 0.00068 0.21783 D144 2.29584 0.00000 0.00025 0.00041 0.00066 2.29650 D145 -1.86397 0.00000 0.00026 0.00043 0.00069 -1.86328 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.012181 0.001800 NO RMS Displacement 0.002612 0.001200 NO Predicted change in Energy=-4.796883D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.397346 -0.567251 0.180713 2 7 0 -0.063816 0.169146 1.385815 3 6 0 0.379545 1.446884 1.580458 4 6 0 1.613456 1.868713 0.790262 5 7 0 2.452240 0.772424 0.339252 6 6 0 1.916530 -0.425556 -0.029314 7 8 0 2.566999 -1.336460 -0.528656 8 6 0 3.857106 1.054277 0.080890 9 1 0 3.967222 1.814708 -0.703833 10 1 0 4.343184 1.419497 0.993048 11 1 0 4.331979 0.129977 -0.246719 12 1 0 2.194185 2.513311 1.455779 13 1 0 1.283831 2.500419 -0.051969 14 8 0 -0.158649 2.254422 2.330791 15 6 0 -1.325042 -0.177941 2.114428 16 6 0 -2.022899 -1.285942 1.393520 17 6 0 -1.439751 -2.177559 0.536335 18 6 0 0.011101 -2.054306 0.196154 19 1 0 0.654036 -2.591811 0.905536 20 1 0 0.245349 -2.463379 -0.789849 21 6 0 -2.461882 -3.105461 0.129277 22 6 0 -3.657623 -2.710857 0.796280 23 7 0 -3.361462 -1.591556 1.554138 24 1 0 -3.992614 -1.130876 2.191827 25 6 0 -4.863255 -3.398423 0.631340 26 6 0 -4.864413 -4.499883 -0.218114 27 6 0 -3.693991 -4.906123 -0.890253 28 6 0 -2.496836 -4.220292 -0.725061 29 1 0 -1.599361 -4.543367 -1.246405 30 1 0 -3.731592 -5.770940 -1.546929 31 1 0 -5.785692 -5.056626 -0.365816 32 1 0 -5.767331 -3.085563 1.147358 33 6 0 -1.057862 -0.515645 3.588646 34 6 0 -0.601296 -1.784443 3.960734 35 6 0 -0.348523 -2.118969 5.301641 36 6 0 -0.578692 -1.135669 6.243994 37 6 0 -1.040006 0.127144 5.882915 38 6 0 -1.288401 0.471906 4.570238 39 1 0 -1.612847 1.468498 4.296362 40 8 0 -1.212161 0.895262 7.012745 41 6 0 -0.663069 0.125601 8.086347 42 8 0 -0.442121 -1.207761 7.609746 43 1 0 -1.373514 0.100557 8.917546 44 1 0 0.294620 0.564069 8.401655 45 1 0 0.002536 -3.104804 5.586718 46 1 0 -0.448385 -2.539812 3.196408 47 1 0 -1.942807 0.728022 2.097501 48 1 0 -0.087575 -0.120797 -0.704055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.485672 0.000000 3 C 2.452823 1.366407 0.000000 4 C 2.790053 2.460986 1.524757 0.000000 5 N 2.458141 2.791017 2.508297 1.452177 0.000000 6 C 1.540165 2.505599 2.908560 2.455041 1.363079 7 O 2.408793 3.585141 4.120718 3.594707 2.283380 8 C 3.822206 4.226099 3.807397 2.490076 1.455967 9 H 4.381799 4.829469 4.269040 2.788449 2.114131 10 H 4.491848 4.597749 4.007023 2.773866 2.102813 11 H 4.018727 4.689319 4.549127 3.389528 2.071115 12 H 3.787385 3.255545 2.108490 1.093465 2.084205 13 H 3.201655 3.052574 2.143009 1.103205 2.122310 14 O 3.590794 2.291364 1.226690 2.379571 3.602678 15 C 2.618671 1.497344 2.414705 3.817981 4.280457 16 C 2.800893 2.440358 3.643490 4.851685 5.037383 17 C 2.468701 2.849884 4.187675 5.075320 4.887621 18 C 1.536475 2.522825 3.782906 4.279086 3.737652 19 H 2.165664 2.892899 4.103891 4.563995 3.856462 20 H 2.135508 3.429182 4.574552 4.809936 4.076231 21 C 3.823656 4.248843 5.559090 6.464340 6.263441 22 C 4.627823 4.642997 5.848117 6.982605 7.047876 23 N 4.130876 3.742042 4.819538 6.107927 6.392456 24 H 4.861481 4.216061 5.112181 6.510755 6.970705 25 C 5.991036 6.027553 7.201720 8.349596 8.426016 26 C 6.581091 6.886084 8.130067 9.139947 9.035557 27 C 6.059027 6.642064 7.940957 8.768781 8.457762 28 C 4.747781 5.444497 6.760611 7.501112 7.110086 29 H 4.672580 5.611975 6.913055 7.455533 6.869310 30 H 6.863764 7.572199 8.875753 9.612299 9.198537 31 H 7.660492 7.944606 9.170266 10.200207 10.116248 32 H 6.729007 6.571155 7.649493 8.896538 9.115835 33 C 3.705982 2.511878 3.154438 4.544453 4.953636 34 C 4.094802 3.276523 4.131494 5.320016 5.383010 35 C 5.402597 4.544251 5.205055 6.332733 6.389815 36 C 6.167587 5.056633 5.416306 6.601137 6.906038 37 C 5.921425 4.602023 4.718895 6.000752 6.583644 38 C 4.815550 3.425175 3.559692 4.965889 5.655436 39 H 5.012356 3.543881 3.368416 4.781416 5.715608 40 O 7.169806 5.788633 5.687491 6.902971 7.614357 41 C 8.006470 6.727416 6.720076 7.839250 8.375023 42 O 7.503699 6.385633 6.638870 7.758572 8.072085 43 H 8.939472 7.645063 7.662811 8.837483 9.416737 44 H 8.299055 7.036081 6.878612 7.834201 8.348717 45 H 5.984977 5.326419 6.075370 7.094852 6.969208 46 H 3.701443 3.280944 4.380697 5.429164 5.248608 47 H 3.290612 2.085533 2.485441 3.956900 4.733905 48 H 1.103305 2.110021 2.809773 3.014074 2.887385 6 7 8 9 10 6 C 0.000000 7 O 1.225642 0.000000 8 C 2.442926 2.784160 0.000000 9 H 3.111125 3.452704 1.098258 0.000000 10 H 3.215291 3.614653 1.096216 1.782398 0.000000 11 H 2.488027 2.311943 1.089570 1.783345 1.788857 12 H 3.304472 4.347149 2.604689 2.880213 2.455351 13 H 2.993686 4.073744 2.954780 2.845297 3.408827 14 O 4.130223 5.338541 4.756962 5.140535 4.770027 15 C 3.894192 4.845208 5.701605 6.318331 5.994839 16 C 4.275958 4.976392 6.463287 7.063601 6.928693 17 C 3.828067 4.230331 6.221647 6.834586 6.825668 18 C 2.516807 2.751957 4.946547 5.606259 5.609750 19 H 2.675910 2.700415 4.922769 5.743229 5.450511 20 H 2.742987 2.593883 5.116335 5.671134 5.920110 21 C 5.135906 5.371396 7.565407 8.138521 8.217681 22 C 6.080739 6.510787 8.435590 8.992738 9.006190 23 N 5.632413 6.288860 7.828066 8.391107 8.291130 24 H 6.352080 7.104352 8.417188 8.967736 8.799262 25 C 7.432353 7.797817 9.806846 10.341022 10.397197 26 C 7.913089 8.082671 10.344226 10.867739 11.012984 27 C 7.231503 7.216179 9.668948 10.193061 10.399831 28 C 5.861900 5.830736 8.297181 8.843400 9.030226 29 H 5.549700 5.306409 7.928958 8.467960 8.711185 30 H 7.923229 7.770055 10.335460 10.840877 11.106569 31 H 8.993568 9.145141 11.424808 11.935193 12.098794 32 H 8.215954 8.679253 10.531164 11.054460 11.069864 33 C 4.684523 5.546668 6.239064 7.007667 6.297080 34 C 4.909838 5.513022 6.556590 7.455430 6.596991 35 C 6.034666 6.565436 7.417078 8.376466 7.286757 36 C 6.788577 7.470239 7.902912 8.811490 7.637158 37 C 6.633327 7.500724 7.648841 8.444255 7.386455 38 C 5.677402 6.643268 6.853440 7.565746 6.738618 39 H 5.895372 6.972782 6.918249 7.500598 6.810917 40 O 7.818175 8.725558 8.589142 9.339002 8.208132 41 C 8.533584 9.316074 9.240225 10.077694 8.777905 42 O 8.033076 8.677843 8.960125 9.883988 8.578014 43 H 9.547119 10.335540 10.312878 11.136997 9.859915 44 H 8.642406 9.408834 9.064587 9.897576 8.485876 45 H 6.510112 6.863040 7.903784 8.915793 7.772537 46 H 4.524178 4.941326 6.415698 7.326071 6.594700 47 H 4.555060 5.612231 6.149159 6.629993 6.419630 48 H 2.136490 2.924955 4.190161 4.493057 4.988416 11 12 13 14 15 11 H 0.000000 12 H 3.626147 0.000000 13 H 3.866282 1.761310 0.000000 14 O 5.596656 2.523588 2.796213 0.000000 15 C 6.137729 4.479020 4.321239 2.706229 0.000000 16 C 6.714141 5.676442 5.230720 4.109511 1.494784 17 C 6.265043 6.004593 5.444950 4.950126 2.549903 18 C 4.861812 5.216861 4.735707 4.811509 2.997632 19 H 4.718378 5.360700 5.219604 5.116423 3.347378 20 H 4.870424 5.797262 5.124666 5.670913 4.015493 21 C 7.534321 7.416817 6.744562 6.235374 3.715320 22 C 8.543532 7.872136 7.231521 6.265105 3.687019 23 N 8.086767 6.908316 6.395513 5.064854 2.541503 24 H 8.765564 7.217918 6.786884 5.116526 2.833728 25 C 9.888019 9.243146 8.546924 7.548251 5.008992 26 C 10.296119 10.090125 9.318408 8.617526 6.053683 27 C 9.496980 9.758201 8.963163 8.610875 6.082411 28 C 8.110880 8.491357 7.740442 7.531750 5.077046 29 H 7.617107 8.455146 7.704180 7.815492 5.516103 30 H 10.076336 10.618847 9.787990 9.602555 7.104833 31 H 11.370238 11.149017 10.353047 9.611801 7.060494 32 H 10.690146 9.737980 9.075267 7.834109 5.396612 33 C 6.646596 4.929454 5.275817 3.172389 1.535821 34 C 6.760538 5.706156 6.165674 4.377794 2.552157 35 C 7.599286 6.535598 7.257029 5.290420 3.857396 36 C 8.236863 6.628040 7.505283 5.194450 4.304369 37 C 8.150500 5.979408 6.801139 4.233165 3.791545 38 C 7.410038 5.098588 5.665336 3.077145 2.540599 39 H 7.600801 4.863542 5.325747 2.568236 2.748532 40 O 9.166404 6.715739 7.662681 4.987774 5.015776 41 C 9.715477 7.604570 8.698411 6.157332 6.016158 42 O 9.290081 7.659491 8.685125 6.319370 5.660265 43 H 10.795243 8.615558 9.657796 7.035650 6.808988 44 H 9.554217 7.460099 8.728788 6.318080 6.534761 45 H 7.952162 7.309665 8.053263 6.272826 4.731362 46 H 6.467981 5.962132 6.241511 4.880360 2.741832 47 H 6.725026 4.551238 4.262957 2.359564 1.096672 48 H 4.450225 4.099980 3.029314 3.854478 3.078707 16 17 18 19 20 16 C 0.000000 17 C 1.367409 0.000000 18 C 2.482181 1.495288 0.000000 19 H 3.018179 2.166070 1.097953 0.000000 20 H 3.361310 2.163335 1.092893 1.748671 0.000000 21 C 2.258687 1.439254 2.687945 3.251978 2.930216 22 C 2.249311 2.295852 3.775016 4.314686 4.220218 23 N 1.382371 2.252176 3.665030 4.188726 4.389013 24 H 2.130990 3.217655 4.567840 5.037880 5.350354 25 C 3.620927 3.635920 5.074976 5.582679 5.384414 26 C 4.582683 4.206031 5.470202 5.946143 5.530271 27 C 4.594984 3.815994 4.800088 5.242732 4.636321 28 C 3.650125 2.623224 3.439459 3.903689 3.257379 29 H 4.214191 2.966595 3.296967 3.676577 2.817401 30 H 5.628595 4.743934 5.555129 5.946022 5.227733 31 H 5.609985 5.290568 6.552293 7.011544 6.578616 32 H 4.161731 4.463829 5.946306 6.444860 6.347614 33 C 2.518577 3.496340 3.875456 3.800019 4.966210 34 C 2.976583 3.547401 3.823601 3.400285 4.872967 35 C 4.332537 4.889003 5.118546 4.533701 6.130053 36 C 5.063142 5.865520 6.145577 5.669136 7.205332 37 C 4.808072 5.835869 6.180842 5.919189 7.272464 38 C 3.704194 4.828555 5.215656 5.156498 6.300700 39 H 4.022632 5.240371 5.644383 5.755221 6.691942 40 O 6.081992 7.172022 7.527432 7.276013 8.618890 41 C 6.973917 7.931611 8.213504 7.789938 9.290581 42 O 6.414549 7.208947 7.475520 6.932791 8.520704 43 H 7.678219 8.685557 9.089735 8.692072 10.169956 44 H 7.609690 8.508103 8.617802 8.141287 9.677376 45 H 4.999356 5.333511 5.491977 4.754060 6.413345 46 H 2.702164 2.861821 3.073820 2.542859 4.046895 47 H 2.134960 3.336571 3.895411 4.380145 4.828029 48 H 3.082671 2.756305 2.135080 3.040835 2.367676 21 22 23 24 25 21 C 0.000000 22 C 1.424921 0.000000 23 N 2.265255 1.383797 0.000000 24 H 3.239789 2.134505 1.008576 0.000000 25 C 2.470725 1.397676 2.524223 2.887023 0.000000 26 C 2.799508 2.384523 3.722647 4.232973 1.390967 27 C 2.408301 2.768557 4.131825 4.882712 2.440407 28 C 1.404978 2.437273 3.585049 4.504451 2.848725 29 H 2.168875 3.430320 4.434098 5.403165 3.935711 30 H 3.395086 3.854894 5.217362 5.964614 3.413848 31 H 3.885855 3.373689 4.644332 5.016789 2.143560 32 H 3.458738 2.171296 2.861072 2.839250 1.086972 33 C 4.543748 4.401706 3.256283 3.307926 5.615787 34 C 4.459477 4.495903 3.667074 3.880363 5.643942 35 C 5.673870 5.621277 4.837328 4.891489 6.620537 36 C 6.694494 6.452799 5.472329 5.298579 7.414810 37 C 6.750986 6.385924 5.203979 4.891282 7.390933 38 C 5.822091 5.475943 4.201466 3.941892 6.578293 39 H 6.245523 5.822258 4.465577 4.104765 6.905392 40 O 8.059138 7.591364 6.371824 5.922617 8.514019 41 C 8.774420 8.376032 7.273218 6.885489 9.254049 42 O 7.977350 7.682582 6.733516 6.478098 8.546553 43 H 9.417896 8.892478 7.812487 7.321981 9.647919 44 H 9.460232 9.175352 8.056187 7.734027 10.133252 45 H 5.988073 6.041544 5.465172 5.602044 6.951108 46 H 3.712334 4.011119 3.475954 3.944089 5.177630 47 H 4.340385 4.057051 2.772773 2.768773 5.263667 48 H 3.903844 4.658826 4.240390 4.965453 5.944176 26 27 28 29 30 26 C 0.000000 27 C 1.409500 0.000000 28 C 2.437332 1.389544 0.000000 29 H 3.423425 2.155437 1.087032 0.000000 30 H 2.159773 1.086529 2.145833 2.478640 0.000000 31 H 1.086524 2.161689 3.412490 4.308624 2.474793 32 H 2.163348 3.430019 3.935695 5.022675 4.314471 33 C 6.697417 6.803381 5.865417 6.316128 7.819276 34 C 6.558243 6.545359 5.610981 5.976796 7.485003 35 C 7.518624 7.569672 6.734385 7.093603 8.466697 36 C 8.452466 8.649791 7.858874 8.292180 9.598176 37 C 8.559090 8.846085 8.042879 8.541297 9.860761 38 C 7.773986 8.032871 7.177550 7.686546 9.075353 39 H 8.159335 8.477495 7.639270 8.177100 9.541624 40 O 9.733029 10.113007 9.364449 9.896573 11.137944 41 C 10.392808 10.727725 9.994518 10.477412 11.704060 42 O 9.574452 9.823570 9.097593 9.533985 10.746530 43 H 10.807900 11.253638 10.625980 11.176893 12.228665 44 H 11.249873 11.496589 10.676107 11.079626 12.462626 45 H 7.702566 7.672041 6.879660 7.164294 8.481799 46 H 5.916261 5.730112 4.732661 5.007751 6.612026 47 H 6.420969 6.613389 5.723602 6.251976 7.662776 48 H 6.498516 5.995019 4.755085 4.705185 6.775944 31 32 33 34 35 31 H 0.000000 32 H 2.484978 0.000000 33 C 7.655759 5.894358 0.000000 34 C 7.503611 6.024609 1.398839 0.000000 35 C 8.385267 6.896075 2.451155 1.404931 0.000000 36 C 9.283121 7.529924 2.768557 2.373751 1.381262 37 C 9.404235 7.422573 2.382681 2.746163 2.420961 38 C 8.669193 6.665771 1.411357 2.436128 2.851483 39 H 9.040230 6.922097 2.178461 3.423084 3.934338 40 O 10.525459 8.426108 3.706605 4.107157 3.572021 41 C 11.159560 9.193184 4.560304 4.546731 3.590490 42 O 10.342973 8.581752 4.126428 3.697727 2.483226 43 H 11.499767 9.478017 5.373688 5.359060 4.364822 44 H 12.059475 10.133701 5.114689 5.102935 4.149989 45 H 8.529118 7.280086 3.438093 2.179860 1.084612 46 H 6.892796 5.726049 2.150015 1.085430 2.149206 47 H 7.368707 5.483902 2.133858 3.403494 4.573140 48 H 7.546214 6.669122 4.418669 4.979145 6.334758 36 37 38 39 40 36 C 0.000000 37 C 1.392080 0.000000 38 C 2.426818 1.379740 0.000000 39 H 3.412394 2.155116 1.083267 0.000000 40 O 2.262065 1.377010 2.480097 2.804975 0.000000 41 C 2.234320 2.235441 3.588034 4.131517 1.430560 42 O 1.374455 2.263048 3.574365 4.417180 2.317774 43 H 3.050881 3.053018 4.363970 4.825338 2.070231 44 H 2.882236 2.883779 4.146590 4.616259 2.075849 45 H 2.155767 3.408830 3.936065 5.018921 4.416963 46 H 3.358031 3.831447 3.415184 4.316528 5.191099 47 H 4.746320 3.937697 2.570655 2.343537 4.972065 48 H 7.038930 6.660088 5.441640 5.464108 7.864227 41 42 43 44 45 41 C 0.000000 42 O 1.433116 0.000000 43 H 1.093733 2.071118 0.000000 44 H 1.099473 2.075883 1.806560 0.000000 45 H 4.138441 2.808760 4.823097 4.633553 0.000000 46 H 5.573331 4.609984 6.368581 6.105794 2.497224 47 H 6.153610 6.031929 6.872468 6.691436 5.536204 48 H 8.812665 8.392048 9.709677 9.139423 6.963206 46 47 48 46 H 0.000000 47 H 3.757610 0.000000 48 H 4.603849 3.465703 0.000000 Stoichiometry C22H19N3O4 Framework group C1[X(C22H19N3O4)] Deg. of freedom 138 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 1.088547 2.117099 -0.053098 2 7 0 -0.091323 1.436892 -0.646770 3 6 0 -1.002638 2.189010 -1.332986 4 6 0 -0.966110 3.693932 -1.090583 5 7 0 -0.355818 4.094155 0.164878 6 6 0 0.690143 3.401412 0.697849 7 8 0 1.314272 3.767091 1.687262 8 6 0 -0.743420 5.379245 0.728924 9 1 0 -0.500117 6.199689 0.040559 10 1 0 -1.821652 5.395638 0.925992 11 1 0 -0.194969 5.518244 1.660076 12 1 0 -2.006877 4.028969 -1.105424 13 1 0 -0.469372 4.169829 -1.953041 14 8 0 -1.819693 1.727166 -2.122854 15 6 0 -0.104005 -0.023687 -0.976294 16 6 0 1.240423 -0.607725 -0.683393 17 6 0 2.169656 -0.090423 0.176104 18 6 0 1.908798 1.206334 0.873428 19 1 0 1.372141 1.070643 1.821630 20 1 0 2.829771 1.738756 1.123928 21 6 0 3.279891 -1.005937 0.201856 22 6 0 2.944150 -2.076286 -0.676797 23 7 0 1.697108 -1.801502 -1.209971 24 1 0 1.167174 -2.415228 -1.809751 25 6 0 3.803588 -3.156462 -0.896081 26 6 0 5.019313 -3.158498 -0.220212 27 6 0 5.373137 -2.108763 0.651312 28 6 0 4.517120 -1.035650 0.866945 29 1 0 4.798773 -0.232334 1.542957 30 1 0 6.331423 -2.142759 1.162272 31 1 0 5.708586 -3.985296 -0.368000 32 1 0 3.533309 -3.965998 -1.569215 33 6 0 -1.235139 -0.763395 -0.246833 34 6 0 -1.088199 -1.158476 1.086986 35 6 0 -2.107301 -1.835555 1.777511 36 6 0 -3.266271 -2.102166 1.074949 37 6 0 -3.417786 -1.718988 -0.254752 38 6 0 -2.428019 -1.049653 -0.944704 39 1 0 -2.569740 -0.724230 -1.968169 40 8 0 -4.646891 -2.133849 -0.716650 41 6 0 -5.339608 -2.631285 0.431915 42 8 0 -4.391633 -2.768332 1.497928 43 1 0 -5.770900 -3.609768 0.202113 44 1 0 -6.121603 -1.917458 0.728185 45 1 0 -1.988624 -2.143052 2.810828 46 1 0 -0.156999 -0.949383 1.604001 47 1 0 -0.315371 -0.089233 -2.050407 48 1 0 1.759203 2.425042 -0.873266 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1802600 0.1387044 0.0900226 Standard basis: 6-31G(d) (6D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 888 primitive gaussians, 473 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2718.2189547553 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 473 RedAO= T EigKep= 3.45D-04 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-13362/179473/Gau-10091.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000108 -0.000115 0.000669 Ang= 0.08 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1314.94027074 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0093 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 -0.000011709 -0.000003470 -0.000009277 2 7 0.000009437 0.000024963 -0.000001338 3 6 -0.000005310 -0.000042554 -0.000009417 4 6 -0.000004913 -0.000001824 -0.000007857 5 7 -0.000000139 0.000016298 0.000025221 6 6 0.000008251 0.000001170 0.000002773 7 8 -0.000006995 -0.000009367 -0.000004780 8 6 0.000000864 0.000004800 -0.000005466 9 1 -0.000003651 0.000005003 0.000003670 10 1 -0.000003833 0.000000931 -0.000000274 11 1 0.000001003 0.000002568 0.000001416 12 1 -0.000001528 -0.000002900 -0.000001788 13 1 -0.000000646 0.000008340 0.000001806 14 8 -0.000009879 0.000016182 0.000017499 15 6 -0.000002062 -0.000003453 0.000014175 16 6 -0.000015380 -0.000013687 0.000007418 17 6 -0.000008236 -0.000021104 -0.000011920 18 6 0.000009154 0.000013788 0.000000408 19 1 0.000004250 0.000001289 0.000004631 20 1 0.000006572 0.000001816 -0.000002290 21 6 0.000010306 0.000012173 -0.000000575 22 6 0.000002406 0.000005336 0.000005098 23 7 -0.000005313 0.000012009 -0.000002665 24 1 0.000002766 -0.000007832 -0.000005234 25 6 0.000001483 -0.000001088 -0.000001667 26 6 0.000000527 -0.000000138 -0.000000574 27 6 0.000004811 0.000001737 -0.000002551 28 6 0.000001520 -0.000000069 0.000002291 29 1 0.000001369 0.000000822 -0.000000850 30 1 0.000002920 0.000000062 -0.000000994 31 1 0.000003443 -0.000001713 -0.000002190 32 1 0.000003318 -0.000000505 0.000000496 33 6 -0.000005023 0.000005848 -0.000001856 34 6 0.000005985 -0.000002264 0.000004644 35 6 -0.000002998 -0.000004834 -0.000010399 36 6 0.000003895 0.000010235 0.000004403 37 6 0.000006369 -0.000009971 -0.000005652 38 6 0.000000318 -0.000008839 -0.000011676 39 1 -0.000001676 0.000002092 0.000000436 40 8 -0.000006473 -0.000004135 0.000013226 41 6 -0.000005207 0.000010289 0.000001072 42 8 -0.000004853 -0.000009104 -0.000002855 43 1 0.000002437 -0.000001421 0.000001083 44 1 0.000000669 -0.000003319 -0.000001766 45 1 0.000000730 -0.000000829 -0.000000230 46 1 0.000001781 0.000003087 -0.000004200 47 1 0.000006072 -0.000000489 -0.000001211 48 1 0.000003170 -0.000005927 -0.000000211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042554 RMS 0.000007821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027939 RMS 0.000004542 Search for a local minimum. Step number 45 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 DE= 6.09D-07 DEPred=-4.80D-08 R=-1.27D+01 Trust test=-1.27D+01 RLast= 1.22D-02 DXMaxT set to 7.67D-02 ITU= -1 0 1 -1 1 -1 1 -1 1 1 -1 -1 1 1 1 1 1 1 0 1 ITU= 1 1 1 1 1 1 1 1 0 -1 1 1 0 -1 1 1 1 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00050 0.00120 0.00186 0.00193 0.00335 Eigenvalues --- 0.00601 0.00782 0.00866 0.01304 0.01404 Eigenvalues --- 0.01555 0.01741 0.02005 0.02239 0.02553 Eigenvalues --- 0.02649 0.02720 0.02802 0.02810 0.02814 Eigenvalues --- 0.02817 0.02820 0.02822 0.02833 0.02862 Eigenvalues --- 0.02864 0.02867 0.02874 0.02895 0.02901 Eigenvalues --- 0.03036 0.03109 0.03605 0.03831 0.04126 Eigenvalues --- 0.05139 0.05466 0.05888 0.06121 0.06192 Eigenvalues --- 0.06582 0.06875 0.07489 0.07530 0.07592 Eigenvalues --- 0.07775 0.08728 0.09832 0.09968 0.10673 Eigenvalues --- 0.11756 0.11849 0.12033 0.14635 0.15712 Eigenvalues --- 0.15885 0.15938 0.15997 0.16000 0.16007 Eigenvalues --- 0.16011 0.16041 0.16425 0.16678 0.17687 Eigenvalues --- 0.19186 0.19308 0.20345 0.20546 0.21634 Eigenvalues --- 0.22023 0.22369 0.22541 0.23194 0.23543 Eigenvalues --- 0.23633 0.23841 0.24229 0.24634 0.24902 Eigenvalues --- 0.24967 0.25056 0.26316 0.27447 0.28026 Eigenvalues --- 0.28727 0.29715 0.30426 0.30967 0.31610 Eigenvalues --- 0.31664 0.31764 0.31840 0.32044 0.32096 Eigenvalues --- 0.32198 0.32235 0.32252 0.32479 0.32599 Eigenvalues --- 0.32912 0.33248 0.33308 0.33317 0.33343 Eigenvalues --- 0.33371 0.33376 0.33564 0.34548 0.34673 Eigenvalues --- 0.36686 0.37090 0.37609 0.37871 0.39522 Eigenvalues --- 0.41462 0.43730 0.46370 0.48730 0.49068 Eigenvalues --- 0.49668 0.50486 0.50973 0.51508 0.52878 Eigenvalues --- 0.53145 0.54975 0.55239 0.56103 0.56220 Eigenvalues --- 0.56790 0.56850 0.56997 0.58024 0.61317 Eigenvalues --- 0.73493 1.00462 1.01324 En-DIIS/RFO-DIIS IScMMF= 0 using points: 45 44 43 42 41 RFO step: Lambda=-1.05326476D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09036 -0.03301 0.07705 -0.19499 0.06059 Iteration 1 RMS(Cart)= 0.00066392 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80751 0.00000 0.00002 -0.00002 0.00001 2.80752 R2 2.91049 0.00000 0.00001 -0.00001 0.00000 2.91049 R3 2.90352 -0.00001 -0.00004 0.00000 -0.00004 2.90348 R4 2.08495 0.00000 0.00000 -0.00001 -0.00001 2.08494 R5 2.58214 -0.00003 -0.00002 -0.00003 -0.00005 2.58209 R6 2.82957 -0.00001 0.00001 0.00000 0.00001 2.82958 R7 2.88137 0.00000 0.00002 -0.00002 0.00001 2.88138 R8 2.31811 0.00002 0.00001 0.00000 0.00002 2.31813 R9 2.74422 -0.00001 0.00000 -0.00003 -0.00002 2.74420 R10 2.06635 0.00000 -0.00002 0.00001 -0.00001 2.06634 R11 2.08475 0.00000 0.00001 0.00000 0.00002 2.08477 R12 2.57585 0.00001 0.00001 0.00001 0.00002 2.57587 R13 2.75138 0.00000 0.00000 0.00000 0.00000 2.75138 R14 2.31613 0.00001 -0.00001 0.00001 0.00000 2.31613 R15 2.07541 0.00000 -0.00001 0.00000 0.00000 2.07540 R16 2.07155 0.00000 0.00001 -0.00001 0.00000 2.07155 R17 2.05899 0.00000 0.00001 0.00000 0.00001 2.05900 R18 2.82473 0.00000 -0.00001 0.00000 -0.00001 2.82472 R19 2.90228 -0.00002 0.00000 -0.00003 -0.00003 2.90225 R20 2.07241 0.00000 -0.00001 0.00000 -0.00001 2.07240 R21 2.58403 0.00001 0.00001 0.00000 0.00001 2.58404 R22 2.61230 -0.00001 -0.00001 0.00000 -0.00001 2.61229 R23 2.82569 0.00001 0.00002 0.00000 0.00003 2.82571 R24 2.71980 -0.00002 -0.00002 0.00000 -0.00001 2.71978 R25 2.07483 0.00001 0.00000 0.00002 0.00002 2.07485 R26 2.06527 0.00000 0.00001 0.00000 0.00001 2.06528 R27 2.69271 0.00000 0.00002 0.00000 0.00003 2.69274 R28 2.65502 0.00000 0.00001 -0.00001 0.00000 2.65502 R29 2.61500 -0.00001 -0.00001 0.00000 -0.00001 2.61499 R30 2.64123 0.00000 0.00000 0.00000 0.00000 2.64122 R31 1.90593 -0.00001 0.00000 0.00000 0.00000 1.90593 R32 2.62855 0.00000 -0.00001 0.00000 -0.00001 2.62854 R33 2.05408 0.00000 0.00000 0.00000 0.00000 2.05408 R34 2.66357 0.00000 0.00001 0.00000 0.00000 2.66357 R35 2.05323 0.00000 0.00000 0.00000 0.00000 2.05323 R36 2.62586 0.00000 -0.00001 0.00000 -0.00001 2.62585 R37 2.05324 0.00000 0.00000 0.00000 0.00000 2.05324 R38 2.05419 0.00000 0.00000 0.00000 0.00000 2.05419 R39 2.64342 0.00000 0.00000 0.00000 0.00000 2.64342 R40 2.66708 -0.00001 0.00001 -0.00002 0.00000 2.66708 R41 2.65494 -0.00001 0.00000 0.00000 0.00000 2.65493 R42 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R43 2.61021 0.00001 0.00000 0.00001 0.00000 2.61021 R44 2.04962 0.00000 0.00000 0.00000 0.00000 2.04962 R45 2.63065 0.00000 0.00000 0.00000 0.00000 2.63065 R46 2.59734 0.00000 0.00000 0.00000 0.00001 2.59735 R47 2.60733 0.00000 0.00000 0.00000 0.00000 2.60733 R48 2.60217 0.00001 0.00001 0.00002 0.00003 2.60220 R49 2.04708 0.00000 0.00000 0.00001 0.00001 2.04709 R50 2.70337 -0.00001 -0.00001 -0.00001 -0.00002 2.70334 R51 2.70820 0.00001 0.00000 0.00001 0.00001 2.70820 R52 2.06686 0.00000 0.00000 -0.00001 -0.00001 2.06684 R53 2.07770 0.00000 0.00001 0.00001 0.00002 2.07772 A1 1.95109 0.00000 -0.00009 0.00007 -0.00002 1.95107 A2 1.97528 0.00000 -0.00001 -0.00004 -0.00004 1.97523 A3 1.88965 0.00000 0.00002 0.00003 0.00005 1.88970 A4 1.91598 0.00000 0.00005 -0.00002 0.00003 1.91601 A5 1.86183 0.00000 0.00002 -0.00002 0.00000 1.86184 A6 1.86420 0.00000 0.00001 -0.00002 -0.00001 1.86419 A7 2.06955 0.00001 -0.00006 0.00007 0.00000 2.06955 A8 2.14274 0.00000 0.00002 -0.00003 -0.00001 2.14273 A9 2.00507 -0.00001 0.00007 -0.00003 0.00004 2.00511 A10 2.03472 0.00000 -0.00007 0.00004 -0.00002 2.03469 A11 2.16562 0.00000 0.00004 0.00001 0.00005 2.16567 A12 2.08280 0.00000 0.00002 -0.00005 -0.00003 2.08277 A13 2.00372 0.00000 -0.00005 0.00005 0.00000 2.00372 A14 1.85194 0.00000 0.00000 -0.00002 -0.00002 1.85192 A15 1.88837 0.00000 0.00002 0.00001 0.00003 1.88841 A16 1.90424 0.00000 -0.00002 -0.00002 -0.00004 1.90420 A17 1.94739 0.00001 0.00003 0.00001 0.00004 1.94743 A18 1.86062 0.00000 0.00002 -0.00004 -0.00002 1.86060 A19 2.11819 0.00000 -0.00005 0.00005 -0.00001 2.11818 A20 2.05590 0.00000 0.00004 -0.00005 -0.00001 2.05589 A21 2.09599 0.00000 0.00004 -0.00003 0.00002 2.09600 A22 2.01711 -0.00001 -0.00010 0.00005 -0.00004 2.01707 A23 2.10676 -0.00001 0.00005 -0.00006 -0.00001 2.10675 A24 2.15888 0.00002 0.00005 0.00001 0.00005 2.15893 A25 1.93646 0.00000 -0.00002 -0.00001 -0.00003 1.93643 A26 1.92271 0.00000 0.00003 -0.00003 0.00000 1.92271 A27 1.88565 0.00000 -0.00002 0.00003 0.00001 1.88566 A28 1.89590 0.00000 -0.00001 0.00000 0.00000 1.89589 A29 1.90587 0.00000 0.00003 0.00000 0.00004 1.90590 A30 1.91725 0.00000 -0.00002 0.00000 -0.00001 1.91724 A31 1.90751 0.00000 -0.00004 0.00001 -0.00003 1.90748 A32 1.95144 -0.00001 -0.00002 -0.00002 -0.00004 1.95141 A33 1.84988 0.00000 -0.00006 -0.00001 -0.00007 1.84982 A34 1.96185 0.00001 0.00008 -0.00004 0.00005 1.96190 A35 1.91975 0.00000 0.00001 0.00001 0.00002 1.91976 A36 1.86969 0.00000 0.00001 0.00005 0.00006 1.86975 A37 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0.00855 0.00000 -0.00004 0.00017 0.00013 0.00868 D73 3.05009 0.00000 0.00031 -0.00070 -0.00039 3.04970 D74 -0.58487 0.00000 -0.00024 -0.00007 -0.00031 -0.58518 D75 1.53638 0.00000 -0.00026 -0.00009 -0.00035 1.53603 D76 -2.66241 0.00000 -0.00025 -0.00004 -0.00029 -2.66270 D77 2.55462 0.00000 -0.00022 -0.00010 -0.00033 2.55429 D78 -1.60732 0.00000 -0.00024 -0.00013 -0.00037 -1.60769 D79 0.47708 0.00000 -0.00023 -0.00008 -0.00031 0.47677 D80 -0.00479 0.00000 0.00001 0.00003 0.00004 -0.00475 D81 3.13384 0.00000 0.00001 0.00001 0.00002 3.13386 D82 3.13871 0.00000 -0.00001 0.00007 0.00006 3.13876 D83 -0.00585 0.00000 0.00000 0.00005 0.00004 -0.00581 D84 0.00988 0.00000 -0.00003 0.00007 0.00004 0.00992 D85 -3.14101 0.00000 -0.00001 0.00001 -0.00001 -3.14101 D86 -3.12929 0.00000 -0.00003 0.00008 0.00005 -3.12924 D87 0.00300 0.00000 -0.00002 0.00002 0.00000 0.00301 D88 3.14131 0.00000 0.00001 -0.00001 0.00000 3.14131 D89 0.00337 0.00000 0.00001 -0.00002 0.00000 0.00337 D90 -0.00353 0.00000 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0.00001 0.00001 0.00120 D109 3.13912 0.00000 -0.00001 0.00002 0.00001 3.13913 D110 -3.13927 0.00000 0.00000 0.00002 0.00001 -3.13926 D111 -0.00134 0.00000 -0.00001 0.00002 0.00001 -0.00132 D112 3.14099 0.00000 -0.00011 -0.00003 -0.00014 3.14085 D113 -0.01447 0.00000 -0.00010 -0.00001 -0.00011 -0.01457 D114 -0.00821 0.00000 0.00000 -0.00002 -0.00001 -0.00823 D115 3.11952 0.00000 0.00002 0.00000 0.00002 3.11954 D116 3.13825 0.00000 0.00015 0.00005 0.00019 3.13844 D117 -0.04047 0.00000 0.00015 0.00004 0.00019 -0.04028 D118 0.00414 0.00000 0.00003 0.00004 0.00007 0.00421 D119 3.10860 0.00000 0.00003 0.00004 0.00007 3.10867 D120 0.00571 0.00000 -0.00003 -0.00002 -0.00006 0.00565 D121 3.13826 0.00000 -0.00001 0.00000 -0.00001 3.13825 D122 -3.12210 0.00000 -0.00005 -0.00004 -0.00009 -3.12219 D123 0.01045 0.00000 -0.00003 -0.00002 -0.00004 0.01041 D124 0.00057 0.00000 0.00003 0.00004 0.00007 0.00065 D125 3.11438 0.00000 -0.00002 -0.00001 -0.00003 3.11435 D126 -3.13200 0.00000 0.00001 0.00002 0.00003 -3.13197 D127 -0.01819 0.00000 -0.00004 -0.00004 -0.00008 -0.01827 D128 -0.00452 0.00000 0.00001 -0.00002 -0.00001 -0.00453 D129 3.11696 0.00000 -0.00004 -0.00006 -0.00010 3.11686 D130 -3.12304 0.00000 0.00005 0.00002 0.00007 -3.12297 D131 -0.00156 0.00000 0.00000 -0.00002 -0.00002 -0.00158 D132 3.03259 0.00000 -0.00009 -0.00017 -0.00027 3.03232 D133 -0.13415 0.00000 -0.00014 -0.00022 -0.00036 -0.13451 D134 0.00206 0.00000 -0.00004 -0.00002 -0.00006 0.00200 D135 -3.10221 0.00000 -0.00004 -0.00002 -0.00006 -3.10226 D136 -3.11541 0.00000 0.00002 0.00003 0.00005 -3.11536 D137 0.06351 0.00000 0.00002 0.00003 0.00005 0.06357 D138 0.13686 0.00000 0.00014 0.00025 0.00039 0.13725 D139 -3.02639 0.00000 0.00009 0.00021 0.00030 -3.02610 D140 -0.21885 0.00000 -0.00023 -0.00039 -0.00062 -0.21947 D141 -2.29633 0.00000 -0.00023 -0.00040 -0.00063 -2.29696 D142 1.86033 0.00000 -0.00024 -0.00042 -0.00066 1.85967 D143 0.21783 0.00000 0.00022 0.00038 0.00061 0.21844 D144 2.29650 0.00000 0.00023 0.00039 0.00062 2.29711 D145 -1.86328 0.00000 0.00024 0.00040 0.00064 -1.86264 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.004012 0.001800 NO RMS Displacement 0.000664 0.001200 YES Predicted change in Energy=-2.377789D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.397350 -0.567511 0.181096 2 7 0 -0.064130 0.169151 1.385920 3 6 0 0.378993 1.446988 1.580279 4 6 0 1.612926 1.868785 0.790096 5 7 0 2.451992 0.772515 0.339600 6 6 0 1.916566 -0.425709 -0.028628 7 8 0 2.567258 -1.336740 -0.527448 8 6 0 3.856842 1.054569 0.081375 9 1 0 3.966883 1.815155 -0.703205 10 1 0 4.342821 1.419703 0.993620 11 1 0 4.331859 0.130376 -0.246344 12 1 0 2.193447 2.513692 1.455488 13 1 0 1.283323 2.500190 -0.052381 14 8 0 -0.159389 2.254681 2.330324 15 6 0 -1.325364 -0.178026 2.114490 16 6 0 -2.023125 -1.286014 1.393483 17 6 0 -1.439760 -2.177754 0.536563 18 6 0 0.011236 -2.054576 0.196909 19 1 0 0.653923 -2.591767 0.906767 20 1 0 0.245942 -2.463974 -0.788858 21 6 0 -2.461851 -3.105573 0.129240 22 6 0 -3.657793 -2.710748 0.795780 23 7 0 -3.361802 -1.591374 1.553587 24 1 0 -3.993047 -1.130766 2.191236 25 6 0 -4.863449 -3.398180 0.630479 26 6 0 -4.864441 -4.499732 -0.218853 27 6 0 -3.693827 -4.906183 -0.890535 28 6 0 -2.496649 -4.220484 -0.724997 29 1 0 -1.599037 -4.543725 -1.246002 30 1 0 -3.731297 -5.771068 -1.547130 31 1 0 -5.785733 -5.056383 -0.366823 32 1 0 -5.767664 -3.085139 1.146144 33 6 0 -1.058154 -0.515764 3.588679 34 6 0 -0.601984 -1.784706 3.960758 35 6 0 -0.349032 -2.119226 5.301632 36 6 0 -0.578545 -1.135742 6.243955 37 6 0 -1.039479 0.127212 5.882876 38 6 0 -1.288113 0.471952 4.570239 39 1 0 -1.612306 1.468628 4.296351 40 8 0 -1.211129 0.895456 7.012713 41 6 0 -0.661598 0.125841 8.086109 42 8 0 -0.441712 -1.207765 7.609688 43 1 0 -1.371391 0.101400 8.917874 44 1 0 0.296587 0.563891 8.400516 45 1 0 0.001709 -3.105178 5.586704 46 1 0 -0.449513 -2.540165 3.196434 47 1 0 -1.943125 0.727934 2.097530 48 1 0 -0.087422 -0.121380 -0.703911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.485676 0.000000 3 C 2.452806 1.366382 0.000000 4 C 2.789990 2.460950 1.524760 0.000000 5 N 2.458119 2.791004 2.508291 1.452166 0.000000 6 C 1.540166 2.505586 2.908558 2.455038 1.363090 7 O 2.408786 3.585092 4.120699 3.594727 2.283422 8 C 3.822195 4.226088 3.807379 2.490058 1.455966 9 H 4.381855 4.829373 4.268818 2.788179 2.114104 10 H 4.491765 4.597716 4.007100 2.774063 2.102814 11 H 4.018720 4.689403 4.549194 3.389523 2.071128 12 H 3.787328 3.255513 2.108477 1.093461 2.084166 13 H 3.201601 3.052553 2.143042 1.103213 2.122333 14 O 3.590809 2.291377 1.226700 2.379563 3.602653 15 C 2.618674 1.497351 2.414722 3.817984 4.280442 16 C 2.800861 2.440333 3.643400 4.851566 5.037349 17 C 2.468646 2.849865 4.187596 5.075199 4.887599 18 C 1.536456 2.522774 3.782844 4.279023 3.737659 19 H 2.165650 2.892725 4.103747 4.563970 3.856570 20 H 2.135488 3.429162 4.574509 4.809838 4.076143 21 C 3.823542 4.248780 5.558931 6.464114 6.263360 22 C 4.627686 4.642897 5.847892 6.982308 7.047744 23 N 4.130769 3.741952 4.819326 6.107662 6.392335 24 H 4.861430 4.216007 5.112027 6.510564 6.970622 25 C 5.990880 6.027438 7.201456 8.349242 8.425853 26 C 6.580939 6.885982 8.129818 9.139599 9.035411 27 C 6.058894 6.641985 7.940753 8.768485 8.457656 28 C 4.747678 5.444449 6.760463 7.500888 7.110026 29 H 4.672520 5.611965 6.912967 7.455379 6.869307 30 H 6.863636 7.572127 8.875556 9.612008 9.198440 31 H 7.660333 7.944498 9.169999 10.199832 10.116087 32 H 6.728831 6.571012 7.649186 8.896136 9.115633 33 C 3.705777 2.511840 3.154592 4.544536 4.953514 34 C 4.094640 3.276681 4.131930 5.320425 5.383209 35 C 5.402294 4.544298 5.205417 6.333046 6.389809 36 C 6.167132 5.056469 5.416387 6.601084 6.905578 37 C 5.920930 4.601705 4.718709 6.000395 6.582910 38 C 4.815168 3.424867 3.559466 4.965547 5.654824 39 H 5.011975 3.543458 3.367905 4.780802 5.714802 40 O 7.169273 5.788258 5.687180 6.902437 7.613410 41 C 8.005706 6.726915 6.719678 7.838566 8.373830 42 O 7.503194 6.385433 6.638904 7.758449 8.071506 43 H 8.939081 7.644858 7.662555 8.836887 9.415702 44 H 8.297535 7.034949 6.877666 7.832879 8.346716 45 H 5.984720 5.326552 6.075854 7.095335 6.969397 46 H 3.701459 3.281292 4.381297 5.429821 5.249198 47 H 3.290702 2.085485 2.485320 3.956820 4.733852 48 H 1.103302 2.110057 2.809776 3.013966 2.887315 6 7 8 9 10 6 C 0.000000 7 O 1.225642 0.000000 8 C 2.442948 2.784251 0.000000 9 H 3.111323 3.453156 1.098257 0.000000 10 H 3.215159 3.614450 1.096216 1.782394 0.000000 11 H 2.488025 2.311983 1.089575 1.783370 1.788852 12 H 3.304443 4.347137 2.604632 2.879755 2.455594 13 H 2.993735 4.073844 2.954777 2.845055 3.409120 14 O 4.130223 5.338518 4.756906 5.140196 4.770101 15 C 3.894151 4.845097 5.701588 6.318233 5.994782 16 C 4.275943 4.976360 6.463278 7.063537 6.928640 17 C 3.828058 4.230321 6.221664 6.834628 6.825602 18 C 2.516815 2.751950 4.946596 5.606440 5.609634 19 H 2.676012 2.700540 4.922980 5.743578 5.450450 20 H 2.742892 2.593742 5.116253 5.671304 5.919847 21 C 5.135867 5.371400 7.565378 8.138498 8.217593 22 C 6.080668 6.510767 8.435503 8.992577 9.006086 23 N 5.632349 6.288824 7.827978 8.390899 8.291041 24 H 6.352042 7.104314 8.417123 8.967538 8.799198 25 C 7.432269 7.797803 9.806731 10.340810 10.397080 26 C 7.913021 8.082691 10.344137 10.867598 11.012877 27 C 7.231462 7.216228 9.668908 10.193035 10.399740 28 C 5.861887 5.830794 8.297185 8.843454 9.030156 29 H 5.549731 5.306513 7.929025 8.468143 8.711145 30 H 7.923198 7.770123 10.335434 10.840894 11.106484 31 H 8.993494 9.145163 11.424704 11.935021 12.098682 32 H 8.215842 8.679213 10.531003 11.054157 11.069723 33 C 4.684226 5.546180 6.238934 7.007457 6.296895 34 C 4.909702 5.512601 6.556846 7.455609 6.597215 35 C 6.034285 6.564693 7.417103 8.376428 7.286732 36 C 6.787859 7.469162 7.902374 8.810889 7.636502 37 C 6.632481 7.499598 7.647965 8.443299 7.385426 38 C 5.676737 6.642414 6.852729 7.564945 6.737793 39 H 5.894649 6.971935 6.917300 7.499533 6.809843 40 O 7.817189 8.724273 8.587962 9.337723 8.206746 41 C 8.532297 9.314398 9.238755 10.076143 8.776200 42 O 8.032244 8.676607 8.959420 9.883216 8.577161 43 H 9.546120 10.334182 10.311482 11.135497 9.858192 44 H 8.640261 9.406216 9.062245 9.895175 8.483309 45 H 6.509853 6.862381 7.904061 8.916011 7.772787 46 H 4.524409 4.941299 6.416416 7.326701 6.595408 47 H 4.555069 5.612213 6.149080 6.629809 6.419523 48 H 2.136490 2.924989 4.190077 4.493056 4.988346 11 12 13 14 15 11 H 0.000000 12 H 3.626187 0.000000 13 H 3.866162 1.761300 0.000000 14 O 5.596713 2.523542 2.796244 0.000000 15 C 6.137819 4.479025 4.321276 2.706316 0.000000 16 C 6.714239 5.676363 5.230532 4.109465 1.494777 17 C 6.265141 6.004522 5.444741 4.950092 2.549873 18 C 4.861920 5.216814 4.735636 4.811473 2.997509 19 H 4.718786 5.360685 5.219592 5.116254 3.346986 20 H 4.870287 5.797157 5.124596 5.670917 4.015469 21 C 7.534382 7.416662 6.744175 6.235257 3.715286 22 C 8.543567 7.871912 7.231036 6.264913 3.686991 23 N 8.086816 6.908110 6.395094 5.064673 2.541504 24 H 8.765634 7.217764 6.786586 5.116399 2.833750 25 C 9.888034 9.242871 8.546337 7.548013 5.008965 26 C 10.296144 10.089862 9.317812 8.617303 6.053651 27 C 9.497028 9.757990 8.962638 8.610700 6.082373 28 C 8.110957 8.491211 7.740030 7.531636 5.077014 29 H 7.617221 8.455065 7.703861 7.815435 5.516080 30 H 10.076387 10.618643 9.787461 9.602387 7.104794 31 H 11.370253 11.148730 10.352402 9.611556 7.060465 32 H 10.690132 9.737654 9.074623 7.833818 5.396576 33 C 6.646588 4.929606 5.275965 3.172791 1.535805 34 C 6.760921 5.706754 6.166037 4.378454 2.552137 35 C 7.599439 6.536127 7.257344 5.291096 3.857376 36 C 8.236450 6.628102 7.505359 5.194918 4.304351 37 C 8.149762 5.979036 6.801009 4.233357 3.791521 38 C 7.409468 5.098200 5.665214 3.077233 2.540583 39 H 7.600005 4.862758 5.325435 2.567900 2.748512 40 O 9.165368 6.715101 7.662443 4.987827 5.015775 41 C 9.714134 7.603831 8.698004 6.157372 6.016074 42 O 9.289501 7.659470 8.685159 6.319804 5.660247 43 H 10.794016 8.614780 9.657494 7.035722 6.809275 44 H 9.551939 7.458768 8.727794 6.317747 6.534163 45 H 7.952575 7.310429 8.053693 6.273600 4.731343 46 H 6.468850 5.963020 6.242011 4.881073 2.741791 47 H 6.725045 4.551086 4.262978 2.359420 1.096668 48 H 4.450032 4.099875 3.029201 3.854533 3.078814 16 17 18 19 20 16 C 0.000000 17 C 1.367415 0.000000 18 C 2.482156 1.495302 0.000000 19 H 3.018023 2.166095 1.097961 0.000000 20 H 3.361378 2.163390 1.092899 1.748692 0.000000 21 C 2.258669 1.439246 2.687998 3.252167 2.930306 22 C 2.249278 2.295854 3.775047 4.314784 4.220322 23 N 1.382366 2.252205 3.665040 4.188700 4.389112 24 H 2.130987 3.217670 4.567828 5.037729 5.350461 25 C 3.620893 3.635919 5.075019 5.582834 5.384528 26 C 4.582650 4.206028 5.470272 5.946401 5.530391 27 C 4.594954 3.815986 4.800176 5.243067 4.636432 28 C 3.650109 2.623223 3.439558 3.904034 3.257486 29 H 4.214192 2.966602 3.297095 3.677008 2.817497 30 H 5.628567 4.743925 5.555226 5.946404 5.227837 31 H 5.609953 5.290566 6.552365 7.011814 6.578739 32 H 4.161683 4.463820 5.946327 6.444959 6.347719 33 C 2.518599 3.496175 3.875002 3.799163 4.965784 34 C 2.976447 3.547036 3.823014 3.399340 4.872293 35 C 4.332489 4.888659 5.117828 4.532554 6.129185 36 C 5.063248 5.865305 6.144825 5.667853 7.204473 37 C 4.808266 5.835765 6.180164 5.917949 7.271767 38 C 3.704385 4.828507 5.215138 5.155473 6.300230 39 H 4.022868 5.240408 5.643959 5.754292 6.691621 40 O 6.082261 7.171988 7.526756 7.274731 8.618198 41 C 6.974119 7.931439 8.212576 7.788384 9.289553 42 O 6.414686 7.208749 7.474727 6.931451 8.519771 43 H 7.678941 8.685942 9.089286 8.690965 10.169442 44 H 7.609319 8.507248 8.616088 8.138927 9.675491 45 H 4.999241 5.333092 5.491243 4.752976 6.412377 46 H 2.701811 2.861266 3.073310 2.542205 4.046234 47 H 2.134964 3.336617 3.895414 4.379838 4.828201 48 H 3.082593 2.756134 2.135055 3.040837 2.367720 21 22 23 24 25 21 C 0.000000 22 C 1.424935 0.000000 23 N 2.265277 1.383792 0.000000 24 H 3.239792 2.134487 1.008576 0.000000 25 C 2.470736 1.397675 2.524207 2.886993 0.000000 26 C 2.799516 2.384522 3.722635 4.232940 1.390964 27 C 2.408299 2.768554 4.131819 4.882685 2.440404 28 C 1.404977 2.437278 3.585061 4.504440 2.848726 29 H 2.168876 3.430329 4.434121 5.403164 3.935714 30 H 3.395081 3.854892 5.217357 5.964586 3.413846 31 H 3.885863 3.373689 4.644319 5.016757 2.143561 32 H 3.458745 2.171286 2.861034 2.839199 1.086973 33 C 4.543698 4.401858 3.256582 3.308274 5.616008 34 C 4.459184 4.495843 3.667212 3.880484 5.643948 35 C 5.673669 5.621432 4.837691 4.891877 6.620828 36 C 6.694536 6.453295 5.472995 5.299376 7.415534 37 C 6.751176 6.386559 5.204754 4.892268 7.391808 38 C 5.822269 5.476449 4.202105 3.942719 6.578956 39 H 6.245787 5.822816 4.466218 4.105641 6.906111 40 O 8.059451 7.592175 6.372737 5.923790 8.515144 41 C 8.774663 8.376891 7.274185 6.886737 9.255307 42 O 7.977452 7.683194 6.734273 6.479007 8.547458 43 H 9.418804 8.894055 7.814086 7.323863 9.649997 44 H 9.459808 9.175641 8.056638 7.734856 10.133976 45 H 5.987741 6.041563 5.465422 5.602284 6.951244 46 H 3.711720 4.010648 3.475713 3.943788 5.177176 47 H 4.340394 4.056990 2.772672 2.768705 5.263587 48 H 3.903519 4.658482 4.240136 4.965345 5.943775 26 27 28 29 30 26 C 0.000000 27 C 1.409502 0.000000 28 C 2.437334 1.389540 0.000000 29 H 3.423425 2.155431 1.087033 0.000000 30 H 2.159776 1.086530 2.145826 2.478626 0.000000 31 H 1.086524 2.161690 3.412490 4.308620 2.474794 32 H 2.163354 3.430024 3.935698 5.022678 4.314479 33 C 6.697545 6.803374 5.865324 6.315945 7.819236 34 C 6.558129 6.545086 5.610622 5.976342 7.484686 35 C 7.518742 7.569525 6.734078 7.093111 8.466475 36 C 8.453000 8.649980 7.858820 8.291877 9.598286 37 C 8.559792 8.846453 8.042997 8.541175 9.861064 38 C 7.774520 8.033171 7.177677 7.686505 9.075607 39 H 8.159949 8.477896 7.639502 8.177178 9.541991 40 O 9.733976 10.113562 9.364698 9.896542 11.138434 41 C 10.393854 10.728271 9.994676 10.477210 11.704524 42 O 9.575156 9.823865 9.097594 9.533692 10.746740 43 H 10.809791 11.254975 10.626846 11.177361 12.229936 44 H 11.250334 11.496467 10.675552 11.078649 12.462392 45 H 7.702511 7.671716 6.879191 7.163636 8.481385 46 H 5.915714 5.729479 4.732004 5.007085 6.611372 47 H 6.420919 6.613377 5.723626 6.252039 7.662776 48 H 6.498089 5.994609 4.754733 4.704889 6.775532 31 32 33 34 35 31 H 0.000000 32 H 2.484995 0.000000 33 C 7.655927 5.894671 0.000000 34 C 7.503538 6.024735 1.398838 0.000000 35 C 8.385463 6.896567 2.451154 1.404931 0.000000 36 C 9.283782 7.530922 2.768554 2.373750 1.381264 37 C 9.405069 7.423716 2.382669 2.746155 2.420960 38 C 8.669812 6.666611 1.411355 2.436132 2.851493 39 H 9.040932 6.922976 2.178462 3.423091 3.934355 40 O 10.526582 8.427561 3.706610 4.107159 3.572019 41 C 11.160836 9.194858 4.560240 4.546676 3.590451 42 O 10.343845 8.582989 4.126425 3.697733 2.483238 43 H 11.501944 9.480560 5.373949 5.359326 4.365044 44 H 12.060196 10.134914 5.114173 5.102430 4.149582 45 H 8.529136 7.280429 3.438093 2.179861 1.084614 46 H 6.892271 5.725681 2.150000 1.085430 2.149219 47 H 7.368649 5.483772 2.133889 3.403474 4.573152 48 H 7.545770 6.668713 4.418618 4.979013 6.334538 36 37 38 39 40 36 C 0.000000 37 C 1.392082 0.000000 38 C 2.426827 1.379739 0.000000 39 H 3.412414 2.155131 1.083272 0.000000 40 O 2.262060 1.377024 2.480114 2.805012 0.000000 41 C 2.234283 2.235403 3.587987 4.131487 1.430549 42 O 1.374458 2.263044 3.574366 4.417191 2.317741 43 H 3.051060 3.053202 4.364192 4.825539 2.070228 44 H 2.881903 2.883448 4.146173 4.615907 2.075848 45 H 2.155772 3.408833 3.936077 5.018940 4.416962 46 H 3.358041 3.831440 3.415178 4.316518 5.191102 47 H 4.746389 3.937803 2.570770 2.343690 4.972214 48 H 7.038677 6.659878 5.441540 5.464065 7.864030 41 42 43 44 45 41 C 0.000000 42 O 1.433120 0.000000 43 H 1.093726 2.071127 0.000000 44 H 1.099481 2.075876 1.806574 0.000000 45 H 4.138416 2.808783 4.823302 4.633202 0.000000 46 H 5.573284 4.610007 6.368878 6.105269 2.497245 47 H 6.153690 6.032003 6.872883 6.691103 5.536196 48 H 8.812221 8.391762 9.709632 9.138252 6.962961 46 47 48 46 H 0.000000 47 H 3.757518 0.000000 48 H 4.603729 3.465983 0.000000 Stoichiometry C22H19N3O4 Framework group C1[X(C22H19N3O4)] Deg. of freedom 138 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 1.087541 2.117227 -0.052677 2 7 0 -0.091825 1.436612 -0.646893 3 6 0 -1.003130 2.188420 -1.333412 4 6 0 -0.967201 3.693344 -1.090914 5 7 0 -0.357658 4.093697 0.164856 6 6 0 0.688287 3.401265 0.698291 7 8 0 1.311780 3.766980 1.688094 8 6 0 -0.745990 5.378615 0.728788 9 1 0 -0.503131 6.199110 0.040330 10 1 0 -1.824237 5.394428 0.925822 11 1 0 -0.197655 5.518003 1.659956 12 1 0 -2.008073 4.028022 -1.106192 13 1 0 -0.470263 4.169487 -1.953132 14 8 0 -1.819738 1.726370 -2.123636 15 6 0 -0.103843 -0.023981 -0.976411 16 6 0 1.240838 -0.607379 -0.683428 17 6 0 2.169591 -0.089783 0.176419 18 6 0 1.907750 1.206639 0.874028 19 1 0 1.370635 1.070399 1.821902 20 1 0 2.828312 1.739481 1.125173 21 6 0 3.280343 -1.004660 0.202107 22 6 0 2.945406 -2.074914 -0.676991 23 7 0 1.698351 -1.800662 -1.210395 24 1 0 1.168787 -2.414648 -1.810234 25 6 0 3.805515 -3.154517 -0.896457 26 6 0 5.021089 -3.156088 -0.220324 27 6 0 5.374122 -2.106440 0.651631 28 6 0 4.517451 -1.033892 0.867441 29 1 0 4.798511 -0.230640 1.543778 30 1 0 6.332314 -2.140059 1.162791 31 1 0 5.710870 -3.982440 -0.368237 32 1 0 3.535834 -3.963971 -1.569932 33 6 0 -1.234703 -0.764128 -0.247002 34 6 0 -1.087478 -1.159544 1.086684 35 6 0 -2.106392 -1.836890 1.777225 36 6 0 -3.265499 -2.103353 1.074828 37 6 0 -3.417280 -1.719851 -0.254751 38 6 0 -2.427676 -1.050315 -0.944739 39 1 0 -2.569579 -0.724683 -1.968119 40 8 0 -4.646431 -2.134754 -0.716528 41 6 0 -5.339019 -2.632046 0.432163 42 8 0 -4.390730 -2.769739 1.497819 43 1 0 -5.770883 -3.610265 0.202341 44 1 0 -6.120539 -1.917858 0.728845 45 1 0 -1.987489 -2.144656 2.810438 46 1 0 -0.156201 -0.950469 1.603569 47 1 0 -0.315095 -0.089551 -2.050541 48 1 0 1.758422 2.425563 -0.872507 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1802839 0.1386898 0.0900279 Standard basis: 6-31G(d) (6D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 888 primitive gaussians, 473 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2718.2359800521 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 473 RedAO= T EigKep= 3.45D-04 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-13362/179473/Gau-10091.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000018 0.000028 -0.000195 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1314.94027098 A.U. after 7 cycles NFock= 7 Conv=0.50D-08 -V/T= 2.0093 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 -0.000004739 -0.000001716 0.000000154 2 7 0.000006638 0.000017194 -0.000010210 3 6 -0.000000647 -0.000021122 -0.000011815 4 6 -0.000003396 0.000005939 -0.000003192 5 7 0.000000678 -0.000000839 0.000009972 6 6 0.000004574 0.000003468 0.000007000 7 8 -0.000000871 0.000000105 -0.000004667 8 6 0.000000826 0.000003918 -0.000002768 9 1 -0.000002431 0.000003205 0.000002611 10 1 -0.000000882 0.000002043 0.000000037 11 1 -0.000001892 0.000004530 0.000002362 12 1 -0.000001789 0.000000321 0.000000227 13 1 -0.000000821 0.000001940 0.000003266 14 8 -0.000010151 0.000007159 0.000017309 15 6 -0.000000386 -0.000001084 0.000005298 16 6 -0.000012020 -0.000000825 0.000004723 17 6 -0.000008600 -0.000020977 -0.000001581 18 6 0.000006758 0.000004330 -0.000005659 19 1 0.000001035 0.000002663 -0.000001346 20 1 0.000001217 0.000001602 0.000002996 21 6 0.000000403 0.000012940 0.000000221 22 6 0.000002422 -0.000002255 -0.000004423 23 7 0.000002775 0.000002525 -0.000000568 24 1 0.000002219 -0.000004927 -0.000005672 25 6 0.000001837 -0.000000082 0.000000732 26 6 0.000000727 -0.000002599 -0.000002347 27 6 0.000001492 -0.000001201 -0.000002936 28 6 0.000004843 0.000001091 0.000000969 29 1 0.000001159 0.000001388 0.000000019 30 1 0.000002197 0.000000512 -0.000000756 31 1 0.000003720 -0.000001318 -0.000002039 32 1 0.000002949 -0.000001818 -0.000000442 33 6 -0.000004260 0.000006692 -0.000000462 34 6 0.000006590 -0.000003616 0.000005737 35 6 0.000000414 -0.000004777 -0.000008670 36 6 0.000001748 0.000007050 0.000003568 37 6 0.000002124 -0.000005123 0.000000223 38 6 0.000000403 -0.000003660 -0.000009990 39 1 0.000000545 -0.000001404 0.000002128 40 8 -0.000006203 -0.000002846 0.000008633 41 6 -0.000001445 0.000006486 -0.000002190 42 8 -0.000004792 -0.000009097 -0.000000335 43 1 0.000001950 -0.000002443 -0.000001094 44 1 -0.000001040 -0.000002601 -0.000000415 45 1 0.000000216 0.000000394 -0.000000374 46 1 0.000000384 0.000002268 0.000000108 47 1 0.000003249 -0.000002203 0.000003364 48 1 0.000000272 -0.000001230 0.000002293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021122 RMS 0.000005187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018222 RMS 0.000002814 Search for a local minimum. Step number 46 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 DE= -2.45D-07 DEPred=-2.38D-08 R= 1.03D+01 Trust test= 1.03D+01 RLast= 3.18D-03 DXMaxT set to 7.67D-02 ITU= 0 -1 0 1 -1 1 -1 1 -1 1 1 -1 -1 1 1 1 1 1 1 0 ITU= 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 -1 1 1 1 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00048 0.00128 0.00176 0.00197 0.00317 Eigenvalues --- 0.00590 0.00792 0.00802 0.01184 0.01351 Eigenvalues --- 0.01572 0.01738 0.02004 0.02248 0.02554 Eigenvalues --- 0.02652 0.02724 0.02807 0.02810 0.02814 Eigenvalues --- 0.02817 0.02820 0.02823 0.02832 0.02850 Eigenvalues --- 0.02863 0.02867 0.02875 0.02884 0.02937 Eigenvalues --- 0.03037 0.03110 0.03618 0.03835 0.04137 Eigenvalues --- 0.05145 0.05511 0.05939 0.06106 0.06217 Eigenvalues --- 0.06597 0.06886 0.07493 0.07529 0.07663 Eigenvalues --- 0.07814 0.08735 0.09837 0.09971 0.10659 Eigenvalues --- 0.11754 0.11844 0.12032 0.14830 0.15721 Eigenvalues --- 0.15884 0.15922 0.15997 0.16001 0.16010 Eigenvalues --- 0.16013 0.16023 0.16423 0.16683 0.17696 Eigenvalues --- 0.19174 0.19430 0.20341 0.20414 0.21640 Eigenvalues --- 0.22027 0.22383 0.22554 0.23235 0.23547 Eigenvalues --- 0.23757 0.24129 0.24354 0.24617 0.24886 Eigenvalues --- 0.24975 0.25054 0.26377 0.27442 0.28043 Eigenvalues --- 0.28733 0.29857 0.30563 0.31043 0.31591 Eigenvalues --- 0.31635 0.31772 0.31817 0.32040 0.32115 Eigenvalues --- 0.32208 0.32252 0.32308 0.32452 0.32632 Eigenvalues --- 0.33061 0.33248 0.33308 0.33326 0.33350 Eigenvalues --- 0.33376 0.33446 0.34108 0.34622 0.34799 Eigenvalues --- 0.36870 0.37052 0.37597 0.37883 0.39390 Eigenvalues --- 0.41714 0.43941 0.46167 0.48543 0.48872 Eigenvalues --- 0.49600 0.50464 0.50978 0.51510 0.52053 Eigenvalues --- 0.53126 0.53442 0.55211 0.55982 0.56235 Eigenvalues --- 0.56683 0.56855 0.56988 0.57664 0.61066 Eigenvalues --- 0.73507 1.00089 1.00606 En-DIIS/RFO-DIIS IScMMF= 0 using points: 46 45 44 43 42 RFO step: Lambda=-4.17716633D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.50358 -0.43440 -0.16001 0.09867 -0.00783 Iteration 1 RMS(Cart)= 0.00026054 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80752 -0.00001 0.00001 -0.00001 0.00000 2.80752 R2 2.91049 0.00000 0.00001 0.00000 0.00001 2.91050 R3 2.90348 0.00000 -0.00002 0.00001 -0.00001 2.90347 R4 2.08494 0.00000 -0.00001 0.00000 -0.00001 2.08493 R5 2.58209 -0.00002 -0.00002 -0.00002 -0.00004 2.58205 R6 2.82958 0.00000 -0.00001 0.00001 0.00000 2.82958 R7 2.88138 0.00000 0.00000 -0.00001 -0.00001 2.88137 R8 2.31813 0.00002 0.00001 0.00001 0.00002 2.31815 R9 2.74420 0.00000 -0.00001 0.00001 0.00001 2.74420 R10 2.06634 0.00000 0.00000 0.00000 -0.00001 2.06634 R11 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 R12 2.57587 0.00000 0.00001 0.00000 0.00000 2.57587 R13 2.75138 0.00000 0.00000 0.00001 0.00001 2.75139 R14 2.31613 0.00000 0.00000 0.00000 0.00000 2.31613 R15 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 R16 2.07155 0.00000 0.00000 0.00000 0.00000 2.07155 R17 2.05900 0.00000 0.00000 -0.00001 0.00000 2.05899 R18 2.82472 0.00001 0.00000 0.00000 0.00000 2.82473 R19 2.90225 -0.00001 -0.00003 0.00001 -0.00001 2.90224 R20 2.07240 0.00000 0.00000 -0.00001 -0.00001 2.07239 R21 2.58404 0.00001 0.00001 0.00001 0.00002 2.58406 R22 2.61229 -0.00001 -0.00001 -0.00001 -0.00002 2.61228 R23 2.82571 0.00001 0.00002 0.00001 0.00003 2.82574 R24 2.71978 -0.00001 -0.00001 -0.00001 -0.00003 2.71976 R25 2.07485 0.00000 0.00001 -0.00001 0.00000 2.07484 R26 2.06528 0.00000 0.00000 -0.00001 -0.00001 2.06527 R27 2.69274 0.00000 0.00001 -0.00001 0.00001 2.69274 R28 2.65502 0.00000 0.00000 0.00000 0.00000 2.65502 R29 2.61499 0.00000 0.00000 0.00000 0.00000 2.61499 R30 2.64122 0.00000 -0.00001 0.00000 -0.00001 2.64122 R31 1.90593 -0.00001 0.00000 -0.00001 -0.00001 1.90592 R32 2.62854 0.00000 0.00000 0.00000 0.00000 2.62854 R33 2.05408 0.00000 0.00000 0.00000 0.00000 2.05408 R34 2.66357 0.00000 0.00000 0.00000 0.00000 2.66357 R35 2.05323 0.00000 0.00000 0.00000 0.00000 2.05323 R36 2.62585 0.00000 0.00000 0.00000 0.00000 2.62585 R37 2.05324 0.00000 0.00000 0.00000 0.00000 2.05324 R38 2.05419 0.00000 0.00000 0.00000 0.00000 2.05419 R39 2.64342 0.00000 0.00000 0.00002 0.00001 2.64343 R40 2.66708 -0.00001 -0.00001 -0.00001 -0.00002 2.66706 R41 2.65493 0.00000 -0.00001 -0.00001 -0.00002 2.65492 R42 2.05117 0.00000 0.00000 0.00000 0.00000 2.05116 R43 2.61021 0.00001 0.00001 0.00001 0.00002 2.61023 R44 2.04962 0.00000 0.00000 0.00000 0.00000 2.04962 R45 2.63065 0.00000 -0.00001 0.00000 -0.00001 2.63064 R46 2.59735 0.00000 0.00000 0.00000 0.00000 2.59735 R47 2.60733 0.00000 0.00001 0.00000 0.00001 2.60734 R48 2.60220 0.00000 0.00001 0.00001 0.00002 2.60222 R49 2.04709 0.00000 0.00001 -0.00001 -0.00001 2.04708 R50 2.70334 0.00000 -0.00001 -0.00001 -0.00002 2.70332 R51 2.70820 0.00000 0.00001 0.00001 0.00002 2.70822 R52 2.06684 0.00000 -0.00001 -0.00001 -0.00002 2.06683 R53 2.07772 0.00000 0.00000 0.00000 0.00001 2.07773 A1 1.95107 0.00000 0.00001 -0.00001 0.00000 1.95106 A2 1.97523 0.00000 -0.00004 0.00001 -0.00003 1.97520 A3 1.88970 0.00000 0.00002 -0.00001 0.00002 1.88972 A4 1.91601 0.00000 0.00001 0.00001 0.00002 1.91603 A5 1.86184 0.00000 0.00000 0.00000 0.00000 1.86183 A6 1.86419 0.00000 0.00000 0.00000 0.00000 1.86419 A7 2.06955 0.00001 0.00004 0.00002 0.00006 2.06961 A8 2.14273 0.00000 -0.00001 0.00002 0.00001 2.14274 A9 2.00511 -0.00001 -0.00001 0.00001 0.00001 2.00512 A10 2.03469 0.00000 0.00001 -0.00002 -0.00001 2.03469 A11 2.16567 -0.00001 0.00000 -0.00001 0.00000 2.16566 A12 2.08277 0.00001 -0.00002 0.00003 0.00001 2.08278 A13 2.00372 0.00000 0.00002 -0.00004 -0.00002 2.00370 A14 1.85192 0.00000 -0.00001 0.00000 -0.00001 1.85191 A15 1.88841 0.00000 0.00001 0.00003 0.00004 1.88844 A16 1.90420 0.00000 -0.00002 0.00001 -0.00002 1.90418 A17 1.94743 0.00000 0.00000 0.00001 0.00002 1.94744 A18 1.86060 0.00000 0.00000 0.00000 0.00000 1.86060 A19 2.11818 0.00000 0.00003 -0.00003 0.00000 2.11818 A20 2.05589 0.00000 -0.00003 -0.00001 -0.00004 2.05586 A21 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A22 2.01707 0.00000 0.00001 -0.00001 0.00001 2.01708 A23 2.10675 0.00000 -0.00003 0.00000 -0.00003 2.10672 A24 2.15893 0.00000 0.00001 0.00000 0.00002 2.15895 A25 1.93643 0.00000 -0.00003 0.00001 -0.00002 1.93641 A26 1.92271 0.00000 0.00001 0.00000 0.00001 1.92272 A27 1.88566 0.00000 0.00000 0.00000 0.00000 1.88566 A28 1.89589 0.00000 0.00000 0.00000 -0.00001 1.89589 A29 1.90590 0.00000 0.00003 0.00000 0.00003 1.90593 A30 1.91724 0.00000 -0.00001 0.00000 -0.00001 1.91723 A31 1.90748 0.00000 0.00000 -0.00001 -0.00001 1.90747 A32 1.95141 -0.00001 -0.00002 0.00000 -0.00002 1.95139 A33 1.84982 0.00000 -0.00002 0.00001 -0.00001 1.84981 A34 1.96190 0.00001 0.00000 0.00006 0.00006 1.96196 A35 1.91976 0.00000 0.00001 -0.00002 -0.00001 1.91976 A36 1.86975 0.00000 0.00002 -0.00005 -0.00003 1.86973 A37 2.19755 0.00000 -0.00001 -0.00001 -0.00002 2.19753 A38 2.16508 0.00000 0.00000 0.00001 0.00001 2.16509 A39 1.91948 0.00000 0.00002 -0.00001 0.00001 1.91949 A40 2.09740 0.00000 -0.00004 -0.00001 -0.00005 2.09736 A41 1.87003 0.00000 -0.00001 0.00000 -0.00001 1.87003 A42 2.31574 0.00000 0.00005 0.00001 0.00006 2.31580 A43 1.90278 0.00000 -0.00002 0.00002 0.00000 1.90279 A44 1.91037 0.00000 -0.00001 0.00000 -0.00002 1.91036 A45 1.87476 0.00000 0.00000 0.00001 0.00001 1.87477 A46 1.96150 0.00000 -0.00001 0.00000 -0.00001 1.96149 A47 1.96321 0.00000 0.00003 -0.00001 0.00002 1.96323 A48 1.84852 0.00000 0.00001 -0.00002 -0.00001 1.84851 A49 1.85983 0.00000 0.00000 0.00000 0.00000 1.85983 A50 2.34791 0.00000 0.00001 0.00000 0.00001 2.34792 A51 2.07544 0.00000 -0.00001 0.00000 -0.00001 2.07543 A52 1.87630 0.00000 0.00000 0.00000 0.00000 1.87631 A53 2.13221 0.00000 0.00001 0.00000 0.00001 2.13222 A54 2.27462 0.00000 -0.00001 0.00000 -0.00001 2.27461 A55 1.89906 0.00000 -0.00001 0.00000 -0.00001 1.89905 A56 2.18761 0.00000 0.00000 0.00000 -0.00001 2.18761 A57 2.19171 0.00000 -0.00001 -0.00001 -0.00002 2.19169 A58 2.05142 0.00000 0.00000 0.00000 0.00000 2.05142 A59 2.11744 0.00000 -0.00001 0.00000 -0.00002 2.11743 A60 2.11432 0.00000 0.00001 0.00000 0.00002 2.11433 A61 2.11619 0.00000 -0.00001 0.00000 -0.00001 2.11618 A62 2.08230 0.00000 0.00001 0.00000 0.00001 2.08231 A63 2.08470 0.00000 0.00000 0.00000 0.00000 2.08470 A64 2.11352 0.00000 0.00001 0.00000 0.00001 2.11353 A65 2.08159 0.00000 0.00000 0.00000 0.00000 2.08159 A66 2.08807 0.00000 0.00000 0.00000 0.00000 2.08806 A67 2.07758 0.00000 0.00000 0.00000 0.00000 2.07758 A68 2.10242 0.00000 0.00000 0.00000 0.00000 2.10241 A69 2.10319 0.00000 0.00000 0.00000 0.00000 2.10319 A70 2.10778 0.00000 0.00000 0.00001 0.00001 2.10779 A71 2.07753 -0.00001 0.00000 -0.00001 -0.00001 2.07752 A72 2.09785 0.00000 0.00001 -0.00001 0.00000 2.09785 A73 2.12771 0.00000 0.00000 0.00001 0.00000 2.12772 A74 2.08274 0.00000 -0.00001 0.00001 0.00000 2.08274 A75 2.07265 0.00000 0.00001 -0.00001 0.00000 2.07265 A76 2.03942 0.00000 0.00000 0.00000 0.00000 2.03942 A77 2.12412 0.00000 0.00000 0.00000 0.00001 2.12413 A78 2.11961 0.00000 0.00000 0.00000 -0.00001 2.11960 A79 2.12238 0.00000 0.00000 0.00000 0.00000 2.12238 A80 2.24469 0.00000 0.00000 0.00000 0.00000 2.24469 A81 1.91584 0.00000 0.00000 0.00000 0.00000 1.91584 A82 2.13307 0.00000 0.00000 0.00000 0.00000 2.13308 A83 1.91198 0.00000 -0.00001 0.00000 -0.00001 1.91197 A84 2.23792 0.00000 0.00000 0.00000 0.00001 2.23793 A85 2.04590 0.00000 0.00000 0.00001 0.00000 2.04590 A86 2.11392 0.00000 0.00000 0.00000 0.00001 2.11393 A87 2.12275 0.00000 0.00000 -0.00001 -0.00001 2.12274 A88 1.84172 0.00000 -0.00002 -0.00003 -0.00005 1.84167 A89 1.88612 0.00000 -0.00001 0.00000 -0.00001 1.88611 A90 1.91065 0.00000 0.00001 0.00000 0.00001 1.91066 A91 1.91240 0.00000 0.00000 0.00001 0.00001 1.91241 A92 1.90879 0.00000 0.00000 -0.00001 0.00000 1.90878 A93 1.90932 0.00000 -0.00001 0.00000 -0.00001 1.90931 A94 1.93585 0.00000 0.00001 0.00001 0.00001 1.93587 A95 1.84034 0.00000 -0.00002 -0.00003 -0.00005 1.84028 D1 0.80675 0.00000 -0.00009 -0.00003 -0.00012 0.80662 D2 -2.73638 0.00000 -0.00003 0.00014 0.00010 -2.73627 D3 2.98101 0.00000 -0.00011 -0.00001 -0.00012 2.98089 D4 -0.56211 0.00000 -0.00004 0.00015 0.00011 -0.56201 D5 -1.23913 0.00000 -0.00011 -0.00001 -0.00012 -1.23926 D6 1.50093 0.00000 -0.00005 0.00015 0.00010 1.50103 D7 -0.59615 0.00000 0.00005 0.00003 0.00009 -0.59607 D8 2.57587 0.00000 0.00006 0.00005 0.00011 2.57599 D9 -2.80308 0.00000 0.00009 0.00002 0.00011 -2.80297 D10 0.36895 0.00000 0.00010 0.00004 0.00014 0.36909 D11 1.46643 0.00000 0.00008 0.00002 0.00010 1.46654 D12 -1.64473 0.00000 0.00009 0.00004 0.00013 -1.64460 D13 0.85089 0.00000 0.00014 -0.00006 0.00007 0.85096 D14 -1.30110 0.00000 0.00016 -0.00007 0.00009 -1.30101 D15 2.98274 0.00000 0.00016 -0.00005 0.00011 2.98285 D16 3.04408 0.00000 0.00013 -0.00006 0.00006 3.04414 D17 0.89209 0.00000 0.00015 -0.00007 0.00008 0.89217 D18 -1.10726 0.00000 0.00015 -0.00005 0.00010 -1.10716 D19 -1.22693 0.00000 0.00013 -0.00006 0.00007 -1.22686 D20 2.90427 0.00000 0.00016 -0.00007 0.00009 2.90436 D21 0.90492 0.00000 0.00015 -0.00005 0.00010 0.90503 D22 -0.30764 0.00000 0.00001 0.00012 0.00013 -0.30751 D23 2.82242 0.00000 0.00003 0.00009 0.00012 2.82254 D24 -3.07854 0.00000 -0.00004 -0.00003 -0.00007 -3.07862 D25 0.05152 0.00000 -0.00003 -0.00006 -0.00009 0.05143 D26 -0.05332 0.00000 -0.00006 -0.00014 -0.00020 -0.05352 D27 2.13016 0.00000 -0.00007 -0.00007 -0.00014 2.13002 D28 -2.12148 0.00000 -0.00006 -0.00012 -0.00018 -2.12167 D29 2.70027 0.00000 0.00001 0.00002 0.00003 2.70030 D30 -1.39944 0.00001 0.00000 0.00009 0.00009 -1.39935 D31 0.63211 0.00000 0.00001 0.00004 0.00004 0.63215 D32 -0.39127 0.00000 0.00010 -0.00021 -0.00011 -0.39138 D33 -2.49576 0.00000 0.00012 -0.00019 -0.00007 -2.49582 D34 1.79633 0.00000 0.00013 -0.00020 -0.00008 1.79626 D35 2.76127 0.00000 0.00009 -0.00018 -0.00009 2.76118 D36 0.65678 0.00000 0.00011 -0.00016 -0.00005 0.65673 D37 -1.33431 0.00000 0.00011 -0.00017 -0.00006 -1.33437 D38 0.60074 0.00000 -0.00015 0.00022 0.00007 0.60081 D39 -2.71404 0.00000 -0.00013 -0.00002 -0.00015 -2.71419 D40 2.67620 0.00000 -0.00017 0.00019 0.00003 2.67622 D41 -0.63858 0.00000 -0.00015 -0.00005 -0.00019 -0.63878 D42 -1.55573 0.00000 -0.00018 0.00020 0.00002 -1.55571 D43 1.41267 0.00000 -0.00016 -0.00003 -0.00020 1.41248 D44 -0.08749 0.00000 0.00007 -0.00013 -0.00005 -0.08754 D45 3.02266 0.00000 0.00006 -0.00015 -0.00008 3.02257 D46 -3.05197 0.00000 0.00006 0.00012 0.00017 -3.05179 D47 0.05818 0.00000 0.00005 0.00010 0.00015 0.05832 D48 -1.05147 0.00000 0.00038 -0.00002 0.00037 -1.05110 D49 1.04862 0.00000 0.00037 -0.00002 0.00035 1.04897 D50 -3.14015 0.00000 0.00036 -0.00001 0.00035 -3.13981 D51 1.91923 0.00000 0.00041 -0.00025 0.00015 1.91938 D52 -2.26387 0.00000 0.00039 -0.00025 0.00014 -2.26374 D53 -0.16946 0.00000 0.00038 -0.00025 0.00013 -0.16933 D54 0.39082 0.00000 0.00008 0.00008 0.00016 0.39098 D55 -2.80555 0.00000 0.00015 0.00013 0.00028 -2.80528 D56 -1.78656 0.00000 0.00011 0.00004 0.00015 -1.78641 D57 1.30026 0.00000 0.00018 0.00009 0.00026 1.30052 D58 2.41484 0.00000 0.00007 0.00008 0.00014 2.41498 D59 -0.78153 0.00000 0.00013 0.00013 0.00026 -0.78127 D60 -1.41351 0.00000 0.00013 -0.00003 0.00010 -1.41341 D61 1.73548 0.00000 0.00008 -0.00008 0.00000 1.73549 D62 0.73950 0.00000 0.00011 0.00001 0.00012 0.73962 D63 -2.39469 0.00000 0.00006 -0.00004 0.00002 -2.39467 D64 2.85026 0.00000 0.00015 -0.00002 0.00013 2.85039 D65 -0.28393 0.00000 0.00010 -0.00007 0.00003 -0.28390 D66 -0.05217 0.00000 0.00000 -0.00001 -0.00001 -0.05218 D67 3.09105 0.00000 0.00001 0.00007 0.00008 3.09114 D68 3.13771 0.00000 -0.00005 -0.00006 -0.00011 3.13760 D69 -0.00225 0.00000 -0.00004 0.00002 -0.00002 -0.00227 D70 -3.08571 0.00000 0.00001 -0.00005 -0.00004 -3.08575 D71 -0.04469 0.00000 -0.00026 -0.00014 -0.00040 -0.04509 D72 0.00868 0.00000 0.00006 0.00000 0.00006 0.00874 D73 3.04970 0.00000 -0.00020 -0.00010 -0.00030 3.04940 D74 -0.58518 0.00000 -0.00012 0.00000 -0.00012 -0.58529 D75 1.53603 0.00000 -0.00015 0.00001 -0.00014 1.53589 D76 -2.66270 0.00000 -0.00012 -0.00002 -0.00015 -2.66285 D77 2.55429 0.00000 -0.00013 -0.00011 -0.00023 2.55406 D78 -1.60769 0.00000 -0.00016 -0.00010 -0.00026 -1.60794 D79 0.47677 0.00000 -0.00013 -0.00013 -0.00026 0.47651 D80 -0.00475 0.00000 0.00001 -0.00003 -0.00002 -0.00477 D81 3.13386 0.00000 0.00002 -0.00001 0.00001 3.13387 D82 3.13876 0.00000 0.00002 0.00006 0.00008 3.13885 D83 -0.00581 0.00000 0.00003 0.00008 0.00011 -0.00570 D84 0.00992 0.00000 0.00003 0.00003 0.00006 0.00998 D85 -3.14101 0.00000 0.00001 0.00002 0.00003 -3.14098 D86 -3.12924 0.00000 0.00002 0.00002 0.00004 -3.12921 D87 0.00301 0.00000 0.00000 0.00001 0.00001 0.00301 D88 3.14131 0.00000 -0.00002 -0.00002 -0.00003 3.14128 D89 0.00337 0.00000 -0.00001 -0.00002 -0.00003 0.00334 D90 -0.00354 0.00000 -0.00001 0.00000 0.00000 -0.00355 D91 -3.14148 0.00000 0.00000 0.00001 0.00001 -3.14148 D92 -0.01147 0.00000 -0.00005 -0.00002 -0.00007 -0.01155 D93 -3.05220 0.00000 0.00021 0.00008 0.00029 -3.05191 D94 3.14049 0.00000 -0.00003 -0.00001 -0.00004 3.14045 D95 0.09977 0.00000 0.00023 0.00009 0.00032 0.10008 D96 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 D97 3.14117 0.00000 0.00000 -0.00001 -0.00001 3.14116 D98 3.12993 0.00000 -0.00002 -0.00002 -0.00004 3.12989 D99 -0.01211 0.00000 -0.00003 -0.00002 -0.00005 -0.01216 D100 -0.00248 0.00000 -0.00001 0.00000 0.00000 -0.00248 D101 3.13954 0.00000 -0.00001 0.00000 0.00000 3.13953 D102 3.13956 0.00000 0.00000 0.00000 0.00000 3.13957 D103 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D104 0.00192 0.00000 0.00000 0.00000 0.00001 0.00193 D105 -3.14081 0.00000 0.00000 -0.00001 -0.00001 -3.14081 D106 -3.14010 0.00000 0.00000 0.00001 0.00001 -3.14009 D107 0.00037 0.00000 0.00000 0.00000 -0.00001 0.00036 D108 0.00120 0.00000 0.00000 -0.00001 -0.00001 0.00119 D109 3.13913 0.00000 0.00000 -0.00001 -0.00001 3.13912 D110 -3.13926 0.00000 0.00001 0.00000 0.00001 -3.13925 D111 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D112 3.14085 0.00000 -0.00004 -0.00002 -0.00006 3.14079 D113 -0.01457 0.00000 -0.00001 -0.00005 -0.00006 -0.01463 D114 -0.00823 0.00000 0.00000 0.00003 0.00004 -0.00819 D115 3.11954 0.00000 0.00004 0.00000 0.00004 3.11957 D116 3.13844 0.00000 0.00007 0.00000 0.00007 3.13851 D117 -0.04028 0.00000 0.00005 0.00002 0.00007 -0.04021 D118 0.00421 0.00000 0.00002 -0.00005 -0.00003 0.00418 D119 3.10867 0.00000 0.00000 -0.00003 -0.00003 3.10864 D120 0.00565 0.00000 -0.00003 0.00000 -0.00003 0.00562 D121 3.13825 0.00000 0.00000 -0.00003 -0.00003 3.13822 D122 -3.12219 0.00000 -0.00006 0.00003 -0.00003 -3.12222 D123 0.01041 0.00000 -0.00004 0.00000 -0.00003 0.01038 D124 0.00065 0.00000 0.00003 -0.00001 0.00001 0.00066 D125 3.11435 0.00000 0.00001 -0.00006 -0.00005 3.11430 D126 -3.13197 0.00000 0.00000 0.00001 0.00001 -3.13196 D127 -0.01827 0.00000 -0.00002 -0.00003 -0.00005 -0.01832 D128 -0.00453 0.00000 0.00000 0.00000 -0.00001 -0.00454 D129 3.11686 0.00000 -0.00002 -0.00003 -0.00005 3.11680 D130 -3.12297 0.00000 0.00001 0.00003 0.00005 -3.12292 D131 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 D132 3.03232 0.00000 -0.00010 -0.00013 -0.00023 3.03209 D133 -0.13451 0.00000 -0.00012 -0.00017 -0.00029 -0.13480 D134 0.00200 0.00000 -0.00002 0.00003 0.00001 0.00201 D135 -3.10226 0.00000 0.00000 0.00002 0.00002 -3.10225 D136 -3.11536 0.00000 0.00000 0.00007 0.00007 -3.11529 D137 0.06357 0.00000 0.00002 0.00005 0.00007 0.06364 D138 0.13725 0.00000 0.00013 0.00016 0.00029 0.13755 D139 -3.02610 0.00000 0.00011 0.00013 0.00024 -3.02586 D140 -0.21947 0.00000 -0.00020 -0.00027 -0.00047 -0.21994 D141 -2.29696 0.00000 -0.00020 -0.00026 -0.00046 -2.29742 D142 1.85967 0.00000 -0.00022 -0.00027 -0.00049 1.85918 D143 0.21844 0.00000 0.00020 0.00027 0.00047 0.21891 D144 2.29711 0.00000 0.00020 0.00026 0.00047 2.29758 D145 -1.86264 0.00000 0.00021 0.00027 0.00047 -1.86217 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001589 0.001800 YES RMS Displacement 0.000261 0.001200 YES Predicted change in Energy=-1.087099D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4857 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5402 -DE/DX = 0.0 ! ! R3 R(1,18) 1.5365 -DE/DX = 0.0 ! ! R4 R(1,48) 1.1033 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3664 -DE/DX = 0.0 ! ! R6 R(2,15) 1.4974 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5248 -DE/DX = 0.0 ! ! R8 R(3,14) 1.2267 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4522 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0935 -DE/DX = 0.0 ! ! R11 R(4,13) 1.1032 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3631 -DE/DX = 0.0 ! ! R13 R(5,8) 1.456 -DE/DX = 0.0 ! ! R14 R(6,7) 1.2256 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0983 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0962 -DE/DX = 0.0 ! ! R17 R(8,11) 1.0896 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4948 -DE/DX = 0.0 ! ! R19 R(15,33) 1.5358 -DE/DX = 0.0 ! ! R20 R(15,47) 1.0967 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3674 -DE/DX = 0.0 ! ! R22 R(16,23) 1.3824 -DE/DX = 0.0 ! ! R23 R(17,18) 1.4953 -DE/DX = 0.0 ! ! R24 R(17,21) 1.4392 -DE/DX = 0.0 ! ! R25 R(18,19) 1.098 -DE/DX = 0.0 ! ! R26 R(18,20) 1.0929 -DE/DX = 0.0 ! ! R27 R(21,22) 1.4249 -DE/DX = 0.0 ! ! R28 R(21,28) 1.405 -DE/DX = 0.0 ! ! R29 R(22,23) 1.3838 -DE/DX = 0.0 ! ! R30 R(22,25) 1.3977 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0086 -DE/DX = 0.0 ! ! R32 R(25,26) 1.391 -DE/DX = 0.0 ! ! R33 R(25,32) 1.087 -DE/DX = 0.0 ! ! R34 R(26,27) 1.4095 -DE/DX = 0.0 ! ! R35 R(26,31) 1.0865 -DE/DX = 0.0 ! ! R36 R(27,28) 1.3895 -DE/DX = 0.0 ! ! R37 R(27,30) 1.0865 -DE/DX = 0.0 ! ! R38 R(28,29) 1.087 -DE/DX = 0.0 ! ! R39 R(33,34) 1.3988 -DE/DX = 0.0 ! ! R40 R(33,38) 1.4114 -DE/DX = 0.0 ! ! R41 R(34,35) 1.4049 -DE/DX = 0.0 ! ! R42 R(34,46) 1.0854 -DE/DX = 0.0 ! ! R43 R(35,36) 1.3813 -DE/DX = 0.0 ! ! R44 R(35,45) 1.0846 -DE/DX = 0.0 ! ! R45 R(36,37) 1.3921 -DE/DX = 0.0 ! ! R46 R(36,42) 1.3745 -DE/DX = 0.0 ! ! R47 R(37,38) 1.3797 -DE/DX = 0.0 ! ! R48 R(37,40) 1.377 -DE/DX = 0.0 ! ! R49 R(38,39) 1.0833 -DE/DX = 0.0 ! ! R50 R(40,41) 1.4305 -DE/DX = 0.0 ! ! R51 R(41,42) 1.4331 -DE/DX = 0.0 ! ! R52 R(41,43) 1.0937 -DE/DX = 0.0 ! ! R53 R(41,44) 1.0995 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.7878 -DE/DX = 0.0 ! ! A2 A(2,1,18) 113.1724 -DE/DX = 0.0 ! ! A3 A(2,1,48) 108.2719 -DE/DX = 0.0 ! ! A4 A(6,1,18) 109.7791 -DE/DX = 0.0 ! ! A5 A(6,1,48) 106.6754 -DE/DX = 0.0 ! ! A6 A(18,1,48) 106.81 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.5764 -DE/DX = 0.0 ! ! A8 A(1,2,15) 122.7696 -DE/DX = 0.0 ! ! A9 A(3,2,15) 114.8844 -DE/DX = 0.0 ! ! A10 A(2,3,4) 116.5794 -DE/DX = 0.0 ! ! A11 A(2,3,14) 124.0835 -DE/DX = 0.0 ! ! A12 A(4,3,14) 119.3339 -DE/DX = 0.0 ! ! A13 A(3,4,5) 114.8048 -DE/DX = 0.0 ! ! A14 A(3,4,12) 106.1073 -DE/DX = 0.0 ! ! A15 A(3,4,13) 108.1978 -DE/DX = 0.0 ! ! A16 A(5,4,12) 109.1026 -DE/DX = 0.0 ! ! A17 A(5,4,13) 111.5794 -DE/DX = 0.0 ! ! A18 A(12,4,13) 106.6045 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.3627 -DE/DX = 0.0 ! ! A20 A(4,5,8) 117.7939 -DE/DX = 0.0 ! ! A21 A(6,5,8) 120.0922 -DE/DX = 0.0 ! ! A22 A(1,6,5) 115.5697 -DE/DX = 0.0 ! ! A23 A(1,6,7) 120.7078 -DE/DX = 0.0 ! ! A24 A(5,6,7) 123.6977 -DE/DX = 0.0 ! ! A25 A(5,8,9) 110.9493 -DE/DX = 0.0 ! ! A26 A(5,8,10) 110.1631 -DE/DX = 0.0 ! ! A27 A(5,8,11) 108.0403 -DE/DX = 0.0 ! ! A28 A(9,8,10) 108.6267 -DE/DX = 0.0 ! ! A29 A(9,8,11) 109.2001 -DE/DX = 0.0 ! ! A30 A(10,8,11) 109.8497 -DE/DX = 0.0 ! ! A31 A(2,15,16) 109.2903 -DE/DX = 0.0 ! ! A32 A(2,15,33) 111.8075 -DE/DX = 0.0 ! ! A33 A(2,15,47) 105.9866 -DE/DX = 0.0 ! ! A34 A(16,15,33) 112.4087 -DE/DX = 0.0 ! ! A35 A(16,15,47) 109.9944 -DE/DX = 0.0 ! ! A36 A(33,15,47) 107.1288 -DE/DX = 0.0 ! ! A37 A(15,16,17) 125.9104 -DE/DX = 0.0 ! ! A38 A(15,16,23) 124.0501 -DE/DX = 0.0 ! ! A39 A(17,16,23) 109.9781 -DE/DX = 0.0 ! ! A40 A(16,17,18) 120.1724 -DE/DX = 0.0 ! ! A41 A(16,17,21) 107.1451 -DE/DX = 0.0 ! ! A42 A(18,17,21) 132.6824 -DE/DX = 0.0 ! ! A43 A(1,18,17) 109.0214 -DE/DX = 0.0 ! ! A44 A(1,18,19) 109.4564 -DE/DX = 0.0 ! ! A45 A(1,18,20) 107.4159 -DE/DX = 0.0 ! ! A46 A(17,18,19) 112.3858 -DE/DX = 0.0 ! ! A47 A(17,18,20) 112.4834 -DE/DX = 0.0 ! ! A48 A(19,18,20) 105.9123 -DE/DX = 0.0 ! ! A49 A(17,21,22) 106.5603 -DE/DX = 0.0 ! ! A50 A(17,21,28) 134.5255 -DE/DX = 0.0 ! ! A51 A(22,21,28) 118.914 -DE/DX = 0.0 ! ! A52 A(21,22,23) 107.5044 -DE/DX = 0.0 ! ! A53 A(21,22,25) 122.1669 -DE/DX = 0.0 ! ! A54 A(23,22,25) 130.3261 -DE/DX = 0.0 ! ! A55 A(16,23,22) 108.808 -DE/DX = 0.0 ! ! A56 A(16,23,24) 125.3409 -DE/DX = 0.0 ! ! A57 A(22,23,24) 125.5757 -DE/DX = 0.0 ! ! A58 A(22,25,26) 117.5379 -DE/DX = 0.0 ! ! A59 A(22,25,32) 121.3206 -DE/DX = 0.0 ! ! A60 A(26,25,32) 121.1415 -DE/DX = 0.0 ! ! A61 A(25,26,27) 121.2485 -DE/DX = 0.0 ! ! A62 A(25,26,31) 119.3068 -DE/DX = 0.0 ! ! A63 A(27,26,31) 119.4446 -DE/DX = 0.0 ! ! A64 A(26,27,28) 121.0959 -DE/DX = 0.0 ! ! A65 A(26,27,30) 119.2666 -DE/DX = 0.0 ! ! A66 A(28,27,30) 119.6374 -DE/DX = 0.0 ! ! A67 A(21,28,27) 119.0363 -DE/DX = 0.0 ! ! A68 A(21,28,29) 120.4595 -DE/DX = 0.0 ! ! A69 A(27,28,29) 120.5038 -DE/DX = 0.0 ! ! A70 A(15,33,34) 120.7669 -DE/DX = 0.0 ! ! A71 A(15,33,38) 119.0336 -DE/DX = 0.0 ! ! A72 A(34,33,38) 120.1981 -DE/DX = 0.0 ! ! A73 A(33,34,35) 121.9091 -DE/DX = 0.0 ! ! A74 A(33,34,46) 119.3324 -DE/DX = 0.0 ! ! A75 A(35,34,46) 118.7539 -DE/DX = 0.0 ! ! A76 A(34,35,36) 116.8503 -DE/DX = 0.0 ! ! A77 A(34,35,45) 121.7031 -DE/DX = 0.0 ! ! A78 A(36,35,45) 121.4445 -DE/DX = 0.0 ! ! A79 A(35,36,37) 121.6033 -DE/DX = 0.0 ! ! A80 A(35,36,42) 128.6113 -DE/DX = 0.0 ! ! A81 A(37,36,42) 109.7696 -DE/DX = 0.0 ! ! A82 A(36,37,38) 122.2162 -DE/DX = 0.0 ! ! A83 A(36,37,40) 109.5486 -DE/DX = 0.0 ! ! A84 A(38,37,40) 128.2234 -DE/DX = 0.0 ! ! A85 A(33,38,37) 117.2213 -DE/DX = 0.0 ! ! A86 A(33,38,39) 121.1187 -DE/DX = 0.0 ! ! A87 A(37,38,39) 121.6247 -DE/DX = 0.0 ! ! A88 A(37,40,41) 105.5226 -DE/DX = 0.0 ! ! A89 A(40,41,42) 108.067 -DE/DX = 0.0 ! ! A90 A(40,41,43) 109.4723 -DE/DX = 0.0 ! ! A91 A(40,41,44) 109.5725 -DE/DX = 0.0 ! ! A92 A(42,41,43) 109.3654 -DE/DX = 0.0 ! ! A93 A(42,41,44) 109.3962 -DE/DX = 0.0 ! ! A94 A(43,41,44) 110.9162 -DE/DX = 0.0 ! ! A95 A(36,42,41) 105.4435 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 46.2231 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) -156.7828 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) 170.7994 -DE/DX = 0.0 ! ! D4 D(18,1,2,15) -32.2066 -DE/DX = 0.0 ! ! D5 D(48,1,2,3) -70.9971 -DE/DX = 0.0 ! ! D6 D(48,1,2,15) 85.997 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -34.1571 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 147.5865 -DE/DX = 0.0 ! ! D9 D(18,1,6,5) -160.6044 -DE/DX = 0.0 ! ! D10 D(18,1,6,7) 21.1391 -DE/DX = 0.0 ! ! D11 D(48,1,6,5) 84.0205 -DE/DX = 0.0 ! ! D12 D(48,1,6,7) -94.236 -DE/DX = 0.0 ! ! D13 D(2,1,18,17) 48.7524 -DE/DX = 0.0 ! ! D14 D(2,1,18,19) -74.5474 -DE/DX = 0.0 ! ! D15 D(2,1,18,20) 170.8985 -DE/DX = 0.0 ! ! D16 D(6,1,18,17) 174.4128 -DE/DX = 0.0 ! ! D17 D(6,1,18,19) 51.1129 -DE/DX = 0.0 ! ! D18 D(6,1,18,20) -63.4412 -DE/DX = 0.0 ! ! D19 D(48,1,18,17) -70.2977 -DE/DX = 0.0 ! ! D20 D(48,1,18,19) 166.4025 -DE/DX = 0.0 ! ! D21 D(48,1,18,20) 51.8483 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) -17.6267 -DE/DX = 0.0 ! ! D23 D(1,2,3,14) 161.7129 -DE/DX = 0.0 ! ! D24 D(15,2,3,4) -176.3876 -DE/DX = 0.0 ! ! D25 D(15,2,3,14) 2.952 -DE/DX = 0.0 ! ! D26 D(1,2,15,16) -3.0548 -DE/DX = 0.0 ! ! D27 D(1,2,15,33) 122.0492 -DE/DX = 0.0 ! ! D28 D(1,2,15,47) -121.552 -DE/DX = 0.0 ! ! D29 D(3,2,15,16) 154.7142 -DE/DX = 0.0 ! ! D30 D(3,2,15,33) -80.1818 -DE/DX = 0.0 ! ! D31 D(3,2,15,47) 36.217 -DE/DX = 0.0 ! ! D32 D(2,3,4,5) -22.4182 -DE/DX = 0.0 ! ! D33 D(2,3,4,12) -142.9964 -DE/DX = 0.0 ! ! D34 D(2,3,4,13) 102.9224 -DE/DX = 0.0 ! ! D35 D(14,3,4,5) 158.2092 -DE/DX = 0.0 ! ! D36 D(14,3,4,12) 37.631 -DE/DX = 0.0 ! ! D37 D(14,3,4,13) -76.4502 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) 34.4199 -DE/DX = 0.0 ! ! D39 D(3,4,5,8) -155.503 -DE/DX = 0.0 ! ! D40 D(12,4,5,6) 153.3347 -DE/DX = 0.0 ! ! D41 D(12,4,5,8) -36.5881 -DE/DX = 0.0 ! ! D42 D(13,4,5,6) -89.1369 -DE/DX = 0.0 ! ! D43 D(13,4,5,8) 80.9402 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -5.0127 -DE/DX = 0.0 ! ! D45 D(4,5,6,7) 173.1855 -DE/DX = 0.0 ! ! D46 D(8,5,6,1) -174.8649 -DE/DX = 0.0 ! ! D47 D(8,5,6,7) 3.3333 -DE/DX = 0.0 ! ! D48 D(4,5,8,9) -60.2447 -DE/DX = 0.0 ! ! D49 D(4,5,8,10) 60.0813 -DE/DX = 0.0 ! ! D50 D(4,5,8,11) -179.9175 -DE/DX = 0.0 ! ! D51 D(6,5,8,9) 109.9637 -DE/DX = 0.0 ! ! D52 D(6,5,8,10) -129.7104 -DE/DX = 0.0 ! ! D53 D(6,5,8,11) -9.7091 -DE/DX = 0.0 ! ! D54 D(2,15,16,17) 22.3922 -DE/DX = 0.0 ! ! D55 D(2,15,16,23) -160.7463 -DE/DX = 0.0 ! ! D56 D(33,15,16,17) -102.3621 -DE/DX = 0.0 ! ! D57 D(33,15,16,23) 74.4994 -DE/DX = 0.0 ! ! D58 D(47,15,16,17) 138.3599 -DE/DX = 0.0 ! ! D59 D(47,15,16,23) -44.7786 -DE/DX = 0.0 ! ! D60 D(2,15,33,34) -80.9881 -DE/DX = 0.0 ! ! D61 D(2,15,33,38) 99.4359 -DE/DX = 0.0 ! ! D62 D(16,15,33,34) 42.3701 -DE/DX = 0.0 ! ! D63 D(16,15,33,38) -137.2059 -DE/DX = 0.0 ! ! D64 D(47,15,33,34) 163.3077 -DE/DX = 0.0 ! ! D65 D(47,15,33,38) -16.2682 -DE/DX = 0.0 ! ! D66 D(15,16,17,18) -2.9893 -DE/DX = 0.0 ! ! D67 D(15,16,17,21) 177.1043 -DE/DX = 0.0 ! ! D68 D(23,16,17,18) 179.7774 -DE/DX = 0.0 ! ! D69 D(23,16,17,21) -0.129 -DE/DX = 0.0 ! ! D70 D(15,16,23,22) -176.7984 -DE/DX = 0.0 ! ! D71 D(15,16,23,24) -2.5607 -DE/DX = 0.0 ! ! D72 D(17,16,23,22) 0.4971 -DE/DX = 0.0 ! ! D73 D(17,16,23,24) 174.7349 -DE/DX = 0.0 ! ! D74 D(16,17,18,1) -33.5282 -DE/DX = 0.0 ! ! D75 D(16,17,18,19) 88.008 -DE/DX = 0.0 ! ! D76 D(16,17,18,20) -152.5615 -DE/DX = 0.0 ! ! D77 D(21,17,18,1) 146.3501 -DE/DX = 0.0 ! ! D78 D(21,17,18,19) -92.1137 -DE/DX = 0.0 ! ! D79 D(21,17,18,20) 27.3168 -DE/DX = 0.0 ! ! D80 D(16,17,21,22) -0.2721 -DE/DX = 0.0 ! ! D81 D(16,17,21,28) 179.5572 -DE/DX = 0.0 ! ! D82 D(18,17,21,22) 179.838 -DE/DX = 0.0 ! ! D83 D(18,17,21,28) -0.3327 -DE/DX = 0.0 ! ! D84 D(17,21,22,23) 0.5685 -DE/DX = 0.0 ! ! D85 D(17,21,22,25) -179.9667 -DE/DX = 0.0 ! ! D86 D(28,21,22,23) -179.2925 -DE/DX = 0.0 ! ! D87 D(28,21,22,25) 0.1722 -DE/DX = 0.0 ! ! D88 D(17,21,28,27) 179.9838 -DE/DX = 0.0 ! ! D89 D(17,21,28,29) 0.1931 -DE/DX = 0.0 ! ! D90 D(22,21,28,27) -0.203 -DE/DX = 0.0 ! ! D91 D(22,21,28,29) -179.9937 -DE/DX = 0.0 ! ! D92 D(21,22,23,16) -0.6573 -DE/DX = 0.0 ! ! D93 D(21,22,23,24) -174.8781 -DE/DX = 0.0 ! ! D94 D(25,22,23,16) 179.937 -DE/DX = 0.0 ! ! D95 D(25,22,23,24) 5.7162 -DE/DX = 0.0 ! ! D96 D(21,22,25,26) 0.0012 -DE/DX = 0.0 ! ! D97 D(21,22,25,32) 179.9757 -DE/DX = 0.0 ! ! D98 D(23,22,25,26) 179.3316 -DE/DX = 0.0 ! ! D99 D(23,22,25,32) -0.6939 -DE/DX = 0.0 ! ! D100 D(22,25,26,27) -0.1418 -DE/DX = 0.0 ! ! D101 D(22,25,26,31) 179.8823 -DE/DX = 0.0 ! ! D102 D(32,25,26,27) 179.8836 -DE/DX = 0.0 ! ! D103 D(32,25,26,31) -0.0923 -DE/DX = 0.0 ! ! D104 D(25,26,27,28) 0.1099 -DE/DX = 0.0 ! ! D105 D(25,26,27,30) -179.955 -DE/DX = 0.0 ! ! D106 D(31,26,27,28) -179.9142 -DE/DX = 0.0 ! ! D107 D(31,26,27,30) 0.0209 -DE/DX = 0.0 ! ! D108 D(26,27,28,21) 0.0686 -DE/DX = 0.0 ! ! D109 D(26,27,28,29) 179.8592 -DE/DX = 0.0 ! ! D110 D(30,27,28,21) -179.8664 -DE/DX = 0.0 ! ! D111 D(30,27,28,29) -0.0758 -DE/DX = 0.0 ! ! D112 D(15,33,34,35) 179.9576 -DE/DX = 0.0 ! ! D113 D(15,33,34,46) -0.8349 -DE/DX = 0.0 ! ! D114 D(38,33,34,35) -0.4713 -DE/DX = 0.0 ! ! D115 D(38,33,34,46) 178.7362 -DE/DX = 0.0 ! ! D116 D(15,33,38,37) 179.8195 -DE/DX = 0.0 ! ! D117 D(15,33,38,39) -2.308 -DE/DX = 0.0 ! ! D118 D(34,33,38,37) 0.241 -DE/DX = 0.0 ! ! D119 D(34,33,38,39) 178.1136 -DE/DX = 0.0 ! ! D120 D(33,34,35,36) 0.3239 -DE/DX = 0.0 ! ! D121 D(33,34,35,45) 179.8082 -DE/DX = 0.0 ! ! D122 D(46,34,35,36) -178.8881 -DE/DX = 0.0 ! ! D123 D(46,34,35,45) 0.5963 -DE/DX = 0.0 ! ! D124 D(34,35,36,37) 0.037 -DE/DX = 0.0 ! ! D125 D(34,35,36,42) 178.439 -DE/DX = 0.0 ! ! D126 D(45,35,36,37) -179.4488 -DE/DX = 0.0 ! ! D127 D(45,35,36,42) -1.0468 -DE/DX = 0.0 ! ! D128 D(35,36,37,38) -0.2598 -DE/DX = 0.0 ! ! D129 D(35,36,37,40) 178.5826 -DE/DX = 0.0 ! ! D130 D(42,36,37,38) -178.933 -DE/DX = 0.0 ! ! D131 D(42,36,37,40) -0.0905 -DE/DX = 0.0 ! ! D132 D(35,36,42,41) 173.7393 -DE/DX = 0.0 ! ! D133 D(37,36,42,41) -7.7069 -DE/DX = 0.0 ! ! D134 D(36,37,38,33) 0.1146 -DE/DX = 0.0 ! ! D135 D(36,37,38,39) -177.7464 -DE/DX = 0.0 ! ! D136 D(40,37,38,33) -178.4968 -DE/DX = 0.0 ! ! D137 D(40,37,38,39) 3.6421 -DE/DX = 0.0 ! ! D138 D(36,37,40,41) 7.8641 -DE/DX = 0.0 ! ! D139 D(38,37,40,41) -173.3825 -DE/DX = 0.0 ! ! D140 D(37,40,41,42) -12.5747 -DE/DX = 0.0 ! ! D141 D(37,40,41,43) -131.606 -DE/DX = 0.0 ! ! D142 D(37,40,41,44) 106.551 -DE/DX = 0.0 ! ! D143 D(40,41,42,36) 12.5157 -DE/DX = 0.0 ! ! D144 D(43,41,42,36) 131.6149 -DE/DX = 0.0 ! ! D145 D(44,41,42,36) -106.7217 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.397350 -0.567511 0.181096 2 7 0 -0.064130 0.169151 1.385920 3 6 0 0.378993 1.446988 1.580279 4 6 0 1.612926 1.868785 0.790096 5 7 0 2.451992 0.772515 0.339600 6 6 0 1.916566 -0.425709 -0.028628 7 8 0 2.567258 -1.336740 -0.527448 8 6 0 3.856842 1.054569 0.081375 9 1 0 3.966883 1.815155 -0.703205 10 1 0 4.342821 1.419703 0.993620 11 1 0 4.331859 0.130376 -0.246344 12 1 0 2.193447 2.513692 1.455488 13 1 0 1.283323 2.500190 -0.052381 14 8 0 -0.159389 2.254681 2.330324 15 6 0 -1.325364 -0.178026 2.114490 16 6 0 -2.023125 -1.286014 1.393483 17 6 0 -1.439760 -2.177754 0.536563 18 6 0 0.011236 -2.054576 0.196909 19 1 0 0.653923 -2.591767 0.906767 20 1 0 0.245942 -2.463974 -0.788858 21 6 0 -2.461851 -3.105573 0.129240 22 6 0 -3.657793 -2.710748 0.795780 23 7 0 -3.361802 -1.591374 1.553587 24 1 0 -3.993047 -1.130766 2.191236 25 6 0 -4.863449 -3.398180 0.630479 26 6 0 -4.864441 -4.499732 -0.218853 27 6 0 -3.693827 -4.906183 -0.890535 28 6 0 -2.496649 -4.220484 -0.724997 29 1 0 -1.599037 -4.543725 -1.246002 30 1 0 -3.731297 -5.771068 -1.547130 31 1 0 -5.785733 -5.056383 -0.366823 32 1 0 -5.767664 -3.085139 1.146144 33 6 0 -1.058154 -0.515764 3.588679 34 6 0 -0.601984 -1.784706 3.960758 35 6 0 -0.349032 -2.119226 5.301632 36 6 0 -0.578545 -1.135742 6.243955 37 6 0 -1.039479 0.127212 5.882876 38 6 0 -1.288113 0.471952 4.570239 39 1 0 -1.612306 1.468628 4.296351 40 8 0 -1.211129 0.895456 7.012713 41 6 0 -0.661598 0.125841 8.086109 42 8 0 -0.441712 -1.207765 7.609688 43 1 0 -1.371391 0.101400 8.917874 44 1 0 0.296587 0.563891 8.400516 45 1 0 0.001709 -3.105178 5.586704 46 1 0 -0.449513 -2.540165 3.196434 47 1 0 -1.943125 0.727934 2.097530 48 1 0 -0.087422 -0.121380 -0.703911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.485676 0.000000 3 C 2.452806 1.366382 0.000000 4 C 2.789990 2.460950 1.524760 0.000000 5 N 2.458119 2.791004 2.508291 1.452166 0.000000 6 C 1.540166 2.505586 2.908558 2.455038 1.363090 7 O 2.408786 3.585092 4.120699 3.594727 2.283422 8 C 3.822195 4.226088 3.807379 2.490058 1.455966 9 H 4.381855 4.829373 4.268818 2.788179 2.114104 10 H 4.491765 4.597716 4.007100 2.774063 2.102814 11 H 4.018720 4.689403 4.549194 3.389523 2.071128 12 H 3.787328 3.255513 2.108477 1.093461 2.084166 13 H 3.201601 3.052553 2.143042 1.103213 2.122333 14 O 3.590809 2.291377 1.226700 2.379563 3.602653 15 C 2.618674 1.497351 2.414722 3.817984 4.280442 16 C 2.800861 2.440333 3.643400 4.851566 5.037349 17 C 2.468646 2.849865 4.187596 5.075199 4.887599 18 C 1.536456 2.522774 3.782844 4.279023 3.737659 19 H 2.165650 2.892725 4.103747 4.563970 3.856570 20 H 2.135488 3.429162 4.574509 4.809838 4.076143 21 C 3.823542 4.248780 5.558931 6.464114 6.263360 22 C 4.627686 4.642897 5.847892 6.982308 7.047744 23 N 4.130769 3.741952 4.819326 6.107662 6.392335 24 H 4.861430 4.216007 5.112027 6.510564 6.970622 25 C 5.990880 6.027438 7.201456 8.349242 8.425853 26 C 6.580939 6.885982 8.129818 9.139599 9.035411 27 C 6.058894 6.641985 7.940753 8.768485 8.457656 28 C 4.747678 5.444449 6.760463 7.500888 7.110026 29 H 4.672520 5.611965 6.912967 7.455379 6.869307 30 H 6.863636 7.572127 8.875556 9.612008 9.198440 31 H 7.660333 7.944498 9.169999 10.199832 10.116087 32 H 6.728831 6.571012 7.649186 8.896136 9.115633 33 C 3.705777 2.511840 3.154592 4.544536 4.953514 34 C 4.094640 3.276681 4.131930 5.320425 5.383209 35 C 5.402294 4.544298 5.205417 6.333046 6.389809 36 C 6.167132 5.056469 5.416387 6.601084 6.905578 37 C 5.920930 4.601705 4.718709 6.000395 6.582910 38 C 4.815168 3.424867 3.559466 4.965547 5.654824 39 H 5.011975 3.543458 3.367905 4.780802 5.714802 40 O 7.169273 5.788258 5.687180 6.902437 7.613410 41 C 8.005706 6.726915 6.719678 7.838566 8.373830 42 O 7.503194 6.385433 6.638904 7.758449 8.071506 43 H 8.939081 7.644858 7.662555 8.836887 9.415702 44 H 8.297535 7.034949 6.877666 7.832879 8.346716 45 H 5.984720 5.326552 6.075854 7.095335 6.969397 46 H 3.701459 3.281292 4.381297 5.429821 5.249198 47 H 3.290702 2.085485 2.485320 3.956820 4.733852 48 H 1.103302 2.110057 2.809776 3.013966 2.887315 6 7 8 9 10 6 C 0.000000 7 O 1.225642 0.000000 8 C 2.442948 2.784251 0.000000 9 H 3.111323 3.453156 1.098257 0.000000 10 H 3.215159 3.614450 1.096216 1.782394 0.000000 11 H 2.488025 2.311983 1.089575 1.783370 1.788852 12 H 3.304443 4.347137 2.604632 2.879755 2.455594 13 H 2.993735 4.073844 2.954777 2.845055 3.409120 14 O 4.130223 5.338518 4.756906 5.140196 4.770101 15 C 3.894151 4.845097 5.701588 6.318233 5.994782 16 C 4.275943 4.976360 6.463278 7.063537 6.928640 17 C 3.828058 4.230321 6.221664 6.834628 6.825602 18 C 2.516815 2.751950 4.946596 5.606440 5.609634 19 H 2.676012 2.700540 4.922980 5.743578 5.450450 20 H 2.742892 2.593742 5.116253 5.671304 5.919847 21 C 5.135867 5.371400 7.565378 8.138498 8.217593 22 C 6.080668 6.510767 8.435503 8.992577 9.006086 23 N 5.632349 6.288824 7.827978 8.390899 8.291041 24 H 6.352042 7.104314 8.417123 8.967538 8.799198 25 C 7.432269 7.797803 9.806731 10.340810 10.397080 26 C 7.913021 8.082691 10.344137 10.867598 11.012877 27 C 7.231462 7.216228 9.668908 10.193035 10.399740 28 C 5.861887 5.830794 8.297185 8.843454 9.030156 29 H 5.549731 5.306513 7.929025 8.468143 8.711145 30 H 7.923198 7.770123 10.335434 10.840894 11.106484 31 H 8.993494 9.145163 11.424704 11.935021 12.098682 32 H 8.215842 8.679213 10.531003 11.054157 11.069723 33 C 4.684226 5.546180 6.238934 7.007457 6.296895 34 C 4.909702 5.512601 6.556846 7.455609 6.597215 35 C 6.034285 6.564693 7.417103 8.376428 7.286732 36 C 6.787859 7.469162 7.902374 8.810889 7.636502 37 C 6.632481 7.499598 7.647965 8.443299 7.385426 38 C 5.676737 6.642414 6.852729 7.564945 6.737793 39 H 5.894649 6.971935 6.917300 7.499533 6.809843 40 O 7.817189 8.724273 8.587962 9.337723 8.206746 41 C 8.532297 9.314398 9.238755 10.076143 8.776200 42 O 8.032244 8.676607 8.959420 9.883216 8.577161 43 H 9.546120 10.334182 10.311482 11.135497 9.858192 44 H 8.640261 9.406216 9.062245 9.895175 8.483309 45 H 6.509853 6.862381 7.904061 8.916011 7.772787 46 H 4.524409 4.941299 6.416416 7.326701 6.595408 47 H 4.555069 5.612213 6.149080 6.629809 6.419523 48 H 2.136490 2.924989 4.190077 4.493056 4.988346 11 12 13 14 15 11 H 0.000000 12 H 3.626187 0.000000 13 H 3.866162 1.761300 0.000000 14 O 5.596713 2.523542 2.796244 0.000000 15 C 6.137819 4.479025 4.321276 2.706316 0.000000 16 C 6.714239 5.676363 5.230532 4.109465 1.494777 17 C 6.265141 6.004522 5.444741 4.950092 2.549873 18 C 4.861920 5.216814 4.735636 4.811473 2.997509 19 H 4.718786 5.360685 5.219592 5.116254 3.346986 20 H 4.870287 5.797157 5.124596 5.670917 4.015469 21 C 7.534382 7.416662 6.744175 6.235257 3.715286 22 C 8.543567 7.871912 7.231036 6.264913 3.686991 23 N 8.086816 6.908110 6.395094 5.064673 2.541504 24 H 8.765634 7.217764 6.786586 5.116399 2.833750 25 C 9.888034 9.242871 8.546337 7.548013 5.008965 26 C 10.296144 10.089862 9.317812 8.617303 6.053651 27 C 9.497028 9.757990 8.962638 8.610700 6.082373 28 C 8.110957 8.491211 7.740030 7.531636 5.077014 29 H 7.617221 8.455065 7.703861 7.815435 5.516080 30 H 10.076387 10.618643 9.787461 9.602387 7.104794 31 H 11.370253 11.148730 10.352402 9.611556 7.060465 32 H 10.690132 9.737654 9.074623 7.833818 5.396576 33 C 6.646588 4.929606 5.275965 3.172791 1.535805 34 C 6.760921 5.706754 6.166037 4.378454 2.552137 35 C 7.599439 6.536127 7.257344 5.291096 3.857376 36 C 8.236450 6.628102 7.505359 5.194918 4.304351 37 C 8.149762 5.979036 6.801009 4.233357 3.791521 38 C 7.409468 5.098200 5.665214 3.077233 2.540583 39 H 7.600005 4.862758 5.325435 2.567900 2.748512 40 O 9.165368 6.715101 7.662443 4.987827 5.015775 41 C 9.714134 7.603831 8.698004 6.157372 6.016074 42 O 9.289501 7.659470 8.685159 6.319804 5.660247 43 H 10.794016 8.614780 9.657494 7.035722 6.809275 44 H 9.551939 7.458768 8.727794 6.317747 6.534163 45 H 7.952575 7.310429 8.053693 6.273600 4.731343 46 H 6.468850 5.963020 6.242011 4.881073 2.741791 47 H 6.725045 4.551086 4.262978 2.359420 1.096668 48 H 4.450032 4.099875 3.029201 3.854533 3.078814 16 17 18 19 20 16 C 0.000000 17 C 1.367415 0.000000 18 C 2.482156 1.495302 0.000000 19 H 3.018023 2.166095 1.097961 0.000000 20 H 3.361378 2.163390 1.092899 1.748692 0.000000 21 C 2.258669 1.439246 2.687998 3.252167 2.930306 22 C 2.249278 2.295854 3.775047 4.314784 4.220322 23 N 1.382366 2.252205 3.665040 4.188700 4.389112 24 H 2.130987 3.217670 4.567828 5.037729 5.350461 25 C 3.620893 3.635919 5.075019 5.582834 5.384528 26 C 4.582650 4.206028 5.470272 5.946401 5.530391 27 C 4.594954 3.815986 4.800176 5.243067 4.636432 28 C 3.650109 2.623223 3.439558 3.904034 3.257486 29 H 4.214192 2.966602 3.297095 3.677008 2.817497 30 H 5.628567 4.743925 5.555226 5.946404 5.227837 31 H 5.609953 5.290566 6.552365 7.011814 6.578739 32 H 4.161683 4.463820 5.946327 6.444959 6.347719 33 C 2.518599 3.496175 3.875002 3.799163 4.965784 34 C 2.976447 3.547036 3.823014 3.399340 4.872293 35 C 4.332489 4.888659 5.117828 4.532554 6.129185 36 C 5.063248 5.865305 6.144825 5.667853 7.204473 37 C 4.808266 5.835765 6.180164 5.917949 7.271767 38 C 3.704385 4.828507 5.215138 5.155473 6.300230 39 H 4.022868 5.240408 5.643959 5.754292 6.691621 40 O 6.082261 7.171988 7.526756 7.274731 8.618198 41 C 6.974119 7.931439 8.212576 7.788384 9.289553 42 O 6.414686 7.208749 7.474727 6.931451 8.519771 43 H 7.678941 8.685942 9.089286 8.690965 10.169442 44 H 7.609319 8.507248 8.616088 8.138927 9.675491 45 H 4.999241 5.333092 5.491243 4.752976 6.412377 46 H 2.701811 2.861266 3.073310 2.542205 4.046234 47 H 2.134964 3.336617 3.895414 4.379838 4.828201 48 H 3.082593 2.756134 2.135055 3.040837 2.367720 21 22 23 24 25 21 C 0.000000 22 C 1.424935 0.000000 23 N 2.265277 1.383792 0.000000 24 H 3.239792 2.134487 1.008576 0.000000 25 C 2.470736 1.397675 2.524207 2.886993 0.000000 26 C 2.799516 2.384522 3.722635 4.232940 1.390964 27 C 2.408299 2.768554 4.131819 4.882685 2.440404 28 C 1.404977 2.437278 3.585061 4.504440 2.848726 29 H 2.168876 3.430329 4.434121 5.403164 3.935714 30 H 3.395081 3.854892 5.217357 5.964586 3.413846 31 H 3.885863 3.373689 4.644319 5.016757 2.143561 32 H 3.458745 2.171286 2.861034 2.839199 1.086973 33 C 4.543698 4.401858 3.256582 3.308274 5.616008 34 C 4.459184 4.495843 3.667212 3.880484 5.643948 35 C 5.673669 5.621432 4.837691 4.891877 6.620828 36 C 6.694536 6.453295 5.472995 5.299376 7.415534 37 C 6.751176 6.386559 5.204754 4.892268 7.391808 38 C 5.822269 5.476449 4.202105 3.942719 6.578956 39 H 6.245787 5.822816 4.466218 4.105641 6.906111 40 O 8.059451 7.592175 6.372737 5.923790 8.515144 41 C 8.774663 8.376891 7.274185 6.886737 9.255307 42 O 7.977452 7.683194 6.734273 6.479007 8.547458 43 H 9.418804 8.894055 7.814086 7.323863 9.649997 44 H 9.459808 9.175641 8.056638 7.734856 10.133976 45 H 5.987741 6.041563 5.465422 5.602284 6.951244 46 H 3.711720 4.010648 3.475713 3.943788 5.177176 47 H 4.340394 4.056990 2.772672 2.768705 5.263587 48 H 3.903519 4.658482 4.240136 4.965345 5.943775 26 27 28 29 30 26 C 0.000000 27 C 1.409502 0.000000 28 C 2.437334 1.389540 0.000000 29 H 3.423425 2.155431 1.087033 0.000000 30 H 2.159776 1.086530 2.145826 2.478626 0.000000 31 H 1.086524 2.161690 3.412490 4.308620 2.474794 32 H 2.163354 3.430024 3.935698 5.022678 4.314479 33 C 6.697545 6.803374 5.865324 6.315945 7.819236 34 C 6.558129 6.545086 5.610622 5.976342 7.484686 35 C 7.518742 7.569525 6.734078 7.093111 8.466475 36 C 8.453000 8.649980 7.858820 8.291877 9.598286 37 C 8.559792 8.846453 8.042997 8.541175 9.861064 38 C 7.774520 8.033171 7.177677 7.686505 9.075607 39 H 8.159949 8.477896 7.639502 8.177178 9.541991 40 O 9.733976 10.113562 9.364698 9.896542 11.138434 41 C 10.393854 10.728271 9.994676 10.477210 11.704524 42 O 9.575156 9.823865 9.097594 9.533692 10.746740 43 H 10.809791 11.254975 10.626846 11.177361 12.229936 44 H 11.250334 11.496467 10.675552 11.078649 12.462392 45 H 7.702511 7.671716 6.879191 7.163636 8.481385 46 H 5.915714 5.729479 4.732004 5.007085 6.611372 47 H 6.420919 6.613377 5.723626 6.252039 7.662776 48 H 6.498089 5.994609 4.754733 4.704889 6.775532 31 32 33 34 35 31 H 0.000000 32 H 2.484995 0.000000 33 C 7.655927 5.894671 0.000000 34 C 7.503538 6.024735 1.398838 0.000000 35 C 8.385463 6.896567 2.451154 1.404931 0.000000 36 C 9.283782 7.530922 2.768554 2.373750 1.381264 37 C 9.405069 7.423716 2.382669 2.746155 2.420960 38 C 8.669812 6.666611 1.411355 2.436132 2.851493 39 H 9.040932 6.922976 2.178462 3.423091 3.934355 40 O 10.526582 8.427561 3.706610 4.107159 3.572019 41 C 11.160836 9.194858 4.560240 4.546676 3.590451 42 O 10.343845 8.582989 4.126425 3.697733 2.483238 43 H 11.501944 9.480560 5.373949 5.359326 4.365044 44 H 12.060196 10.134914 5.114173 5.102430 4.149582 45 H 8.529136 7.280429 3.438093 2.179861 1.084614 46 H 6.892271 5.725681 2.150000 1.085430 2.149219 47 H 7.368649 5.483772 2.133889 3.403474 4.573152 48 H 7.545770 6.668713 4.418618 4.979013 6.334538 36 37 38 39 40 36 C 0.000000 37 C 1.392082 0.000000 38 C 2.426827 1.379739 0.000000 39 H 3.412414 2.155131 1.083272 0.000000 40 O 2.262060 1.377024 2.480114 2.805012 0.000000 41 C 2.234283 2.235403 3.587987 4.131487 1.430549 42 O 1.374458 2.263044 3.574366 4.417191 2.317741 43 H 3.051060 3.053202 4.364192 4.825539 2.070228 44 H 2.881903 2.883448 4.146173 4.615907 2.075848 45 H 2.155772 3.408833 3.936077 5.018940 4.416962 46 H 3.358041 3.831440 3.415178 4.316518 5.191102 47 H 4.746389 3.937803 2.570770 2.343690 4.972214 48 H 7.038677 6.659878 5.441540 5.464065 7.864030 41 42 43 44 45 41 C 0.000000 42 O 1.433120 0.000000 43 H 1.093726 2.071127 0.000000 44 H 1.099481 2.075876 1.806574 0.000000 45 H 4.138416 2.808783 4.823302 4.633202 0.000000 46 H 5.573284 4.610007 6.368878 6.105269 2.497245 47 H 6.153690 6.032003 6.872883 6.691103 5.536196 48 H 8.812221 8.391762 9.709632 9.138252 6.962961 46 47 48 46 H 0.000000 47 H 3.757518 0.000000 48 H 4.603729 3.465983 0.000000 Stoichiometry C22H19N3O4 Framework group C1[X(C22H19N3O4)] Deg. of freedom 138 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 1.087541 2.117227 -0.052677 2 7 0 -0.091825 1.436612 -0.646893 3 6 0 -1.003130 2.188420 -1.333412 4 6 0 -0.967201 3.693344 -1.090914 5 7 0 -0.357658 4.093697 0.164856 6 6 0 0.688287 3.401265 0.698291 7 8 0 1.311780 3.766980 1.688094 8 6 0 -0.745990 5.378615 0.728788 9 1 0 -0.503131 6.199110 0.040330 10 1 0 -1.824237 5.394428 0.925822 11 1 0 -0.197655 5.518003 1.659956 12 1 0 -2.008073 4.028022 -1.106192 13 1 0 -0.470263 4.169487 -1.953132 14 8 0 -1.819738 1.726370 -2.123636 15 6 0 -0.103843 -0.023981 -0.976411 16 6 0 1.240838 -0.607379 -0.683428 17 6 0 2.169591 -0.089783 0.176419 18 6 0 1.907750 1.206639 0.874028 19 1 0 1.370635 1.070399 1.821902 20 1 0 2.828312 1.739481 1.125173 21 6 0 3.280343 -1.004660 0.202107 22 6 0 2.945406 -2.074914 -0.676991 23 7 0 1.698351 -1.800662 -1.210395 24 1 0 1.168787 -2.414648 -1.810234 25 6 0 3.805515 -3.154517 -0.896457 26 6 0 5.021089 -3.156088 -0.220324 27 6 0 5.374122 -2.106440 0.651631 28 6 0 4.517451 -1.033892 0.867441 29 1 0 4.798511 -0.230640 1.543778 30 1 0 6.332314 -2.140059 1.162791 31 1 0 5.710870 -3.982440 -0.368237 32 1 0 3.535834 -3.963971 -1.569932 33 6 0 -1.234703 -0.764128 -0.247002 34 6 0 -1.087478 -1.159544 1.086684 35 6 0 -2.106392 -1.836890 1.777225 36 6 0 -3.265499 -2.103353 1.074828 37 6 0 -3.417280 -1.719851 -0.254751 38 6 0 -2.427676 -1.050315 -0.944739 39 1 0 -2.569579 -0.724683 -1.968119 40 8 0 -4.646431 -2.134754 -0.716528 41 6 0 -5.339019 -2.632046 0.432163 42 8 0 -4.390730 -2.769739 1.497819 43 1 0 -5.770883 -3.610265 0.202341 44 1 0 -6.120539 -1.917858 0.728845 45 1 0 -1.987489 -2.144656 2.810438 46 1 0 -0.156201 -0.950469 1.603569 47 1 0 -0.315095 -0.089551 -2.050541 48 1 0 1.758422 2.425563 -0.872507 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1802839 0.1386898 0.0900279 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19281 -19.19116 -19.12295 -19.11920 -14.38022 Alpha occ. eigenvalues -- -14.37801 -14.37788 -10.30618 -10.29684 -10.29375 Alpha occ. eigenvalues -- -10.24922 -10.24876 -10.24860 -10.24688 -10.24380 Alpha occ. eigenvalues -- -10.22367 -10.22319 -10.21914 -10.19986 -10.19665 Alpha occ. eigenvalues -- -10.19574 -10.19235 -10.19042 -10.18772 -10.18427 Alpha occ. eigenvalues -- -10.18302 -10.18260 -10.18075 -10.17789 -1.12508 Alpha occ. eigenvalues -- -1.04931 -1.03814 -1.03376 -0.98315 -0.95696 Alpha occ. eigenvalues -- -0.93788 -0.86196 -0.83718 -0.81178 -0.79977 Alpha occ. eigenvalues -- -0.76229 -0.75616 -0.75168 -0.73800 -0.73138 Alpha occ. eigenvalues -- -0.71450 -0.68690 -0.66525 -0.65244 -0.62358 Alpha occ. eigenvalues -- -0.61840 -0.61389 -0.58722 -0.58513 -0.56139 Alpha occ. eigenvalues -- -0.54497 -0.53202 -0.52464 -0.52164 -0.51718 Alpha occ. eigenvalues -- -0.51710 -0.50277 -0.49554 -0.49030 -0.48346 Alpha occ. eigenvalues -- -0.46728 -0.45899 -0.44626 -0.44360 -0.44012 Alpha occ. eigenvalues -- -0.43635 -0.42898 -0.42725 -0.42433 -0.42148 Alpha occ. eigenvalues -- -0.41663 -0.41316 -0.40266 -0.40060 -0.39306 Alpha occ. eigenvalues -- -0.39241 -0.38676 -0.38109 -0.37376 -0.36927 Alpha occ. eigenvalues -- -0.36700 -0.36204 -0.35798 -0.34948 -0.34342 Alpha occ. eigenvalues -- -0.33206 -0.32867 -0.31233 -0.27358 -0.27009 Alpha occ. eigenvalues -- -0.26854 -0.25175 -0.24325 -0.24175 -0.22033 Alpha occ. eigenvalues -- -0.20712 -0.19875 Alpha virt. eigenvalues -- -0.01267 0.00111 0.00414 0.01125 0.01675 Alpha virt. eigenvalues -- 0.02784 0.06414 0.07910 0.08169 0.09585 Alpha virt. eigenvalues -- 0.10401 0.10896 0.10991 0.11203 0.12132 Alpha virt. eigenvalues -- 0.12658 0.13297 0.14024 0.14285 0.14999 Alpha virt. eigenvalues -- 0.15348 0.15640 0.15715 0.15903 0.16481 Alpha virt. eigenvalues -- 0.17350 0.17444 0.17693 0.18038 0.18573 Alpha virt. eigenvalues -- 0.18982 0.20052 0.20400 0.21362 0.21664 Alpha virt. eigenvalues -- 0.22648 0.23862 0.25085 0.25394 0.26182 Alpha virt. eigenvalues -- 0.27063 0.27708 0.28737 0.30533 0.31727 Alpha virt. eigenvalues -- 0.32168 0.32656 0.32961 0.34122 0.34577 Alpha virt. eigenvalues -- 0.35245 0.35920 0.38161 0.39997 0.40354 Alpha virt. eigenvalues -- 0.42717 0.43590 0.45617 0.46543 0.48854 Alpha virt. eigenvalues -- 0.49008 0.49305 0.49960 0.50302 0.50698 Alpha virt. eigenvalues -- 0.51401 0.51717 0.52208 0.52569 0.52881 Alpha virt. eigenvalues -- 0.53788 0.54094 0.54620 0.55805 0.56072 Alpha virt. eigenvalues -- 0.56851 0.57267 0.57536 0.57948 0.59039 Alpha virt. eigenvalues -- 0.59362 0.59654 0.59822 0.60330 0.60479 Alpha virt. eigenvalues -- 0.60827 0.61669 0.61829 0.62355 0.62556 Alpha virt. eigenvalues -- 0.63719 0.64399 0.64866 0.65115 0.65347 Alpha virt. eigenvalues -- 0.66715 0.67360 0.67925 0.68201 0.69271 Alpha virt. eigenvalues -- 0.69686 0.69977 0.71458 0.73216 0.74806 Alpha virt. eigenvalues -- 0.75105 0.75734 0.77119 0.77304 0.78447 Alpha virt. eigenvalues -- 0.79487 0.79563 0.80230 0.80661 0.81204 Alpha virt. eigenvalues -- 0.81611 0.82471 0.82943 0.83229 0.84013 Alpha virt. eigenvalues -- 0.84202 0.84587 0.85190 0.85483 0.86243 Alpha virt. eigenvalues -- 0.86527 0.87075 0.88026 0.88374 0.88638 Alpha virt. eigenvalues -- 0.88720 0.90139 0.90399 0.91468 0.91701 Alpha virt. eigenvalues -- 0.92194 0.93551 0.94117 0.94769 0.95119 Alpha virt. eigenvalues -- 0.95459 0.96782 0.97022 0.97573 0.98508 Alpha virt. eigenvalues -- 0.98831 0.99106 1.00106 1.02273 1.02835 Alpha virt. eigenvalues -- 1.04450 1.04800 1.05250 1.06800 1.07296 Alpha virt. eigenvalues -- 1.08399 1.08719 1.10594 1.11624 1.13874 Alpha virt. eigenvalues -- 1.15028 1.15652 1.15934 1.16846 1.18024 Alpha virt. eigenvalues -- 1.19062 1.20216 1.21463 1.22772 1.24570 Alpha virt. eigenvalues -- 1.24953 1.26361 1.27750 1.28140 1.29107 Alpha virt. eigenvalues -- 1.30163 1.31361 1.32744 1.33126 1.34202 Alpha virt. eigenvalues -- 1.35585 1.36420 1.36641 1.37651 1.39245 Alpha virt. eigenvalues -- 1.40134 1.40871 1.42518 1.44035 1.44172 Alpha virt. eigenvalues -- 1.45606 1.46265 1.46779 1.48343 1.48818 Alpha virt. eigenvalues -- 1.49348 1.50597 1.51409 1.52732 1.54435 Alpha virt. eigenvalues -- 1.55307 1.57076 1.59253 1.59432 1.61112 Alpha virt. eigenvalues -- 1.63180 1.64305 1.65492 1.69462 1.69829 Alpha virt. eigenvalues -- 1.73024 1.73266 1.75247 1.75712 1.75995 Alpha virt. eigenvalues -- 1.76775 1.77216 1.77866 1.80088 1.80246 Alpha virt. eigenvalues -- 1.80873 1.81423 1.82893 1.83168 1.83754 Alpha virt. eigenvalues -- 1.84100 1.84840 1.85903 1.86641 1.87333 Alpha virt. eigenvalues -- 1.88720 1.89403 1.90042 1.90505 1.91121 Alpha virt. eigenvalues -- 1.91883 1.92104 1.93280 1.93552 1.94540 Alpha virt. eigenvalues -- 1.95736 1.95929 1.96294 1.96700 1.96861 Alpha virt. eigenvalues -- 1.98647 2.00015 2.00234 2.01325 2.01710 Alpha virt. eigenvalues -- 2.03215 2.04370 2.04795 2.06060 2.06663 Alpha virt. eigenvalues -- 2.07274 2.07834 2.08715 2.09569 2.09762 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0.000000 -0.007063 -0.000148 -0.000003 0.000010 15 C 0.000000 0.000003 0.335692 -0.047745 0.005235 0.000472 16 C 0.000001 0.000040 -0.044182 -0.011325 0.000542 -0.000007 17 C 0.000014 -0.000302 -0.007774 0.000553 0.000135 -0.000002 18 C 0.000000 0.000001 0.000119 -0.001118 0.000024 0.000000 19 H 0.000000 0.000000 0.000437 0.000571 -0.000033 0.000001 20 H 0.000000 0.000000 -0.000051 0.000031 0.000000 0.000000 21 C 0.001091 0.004389 -0.000253 -0.000319 0.000001 0.000000 22 C 0.002602 -0.038535 0.000484 0.000245 -0.000006 0.000000 23 N -0.000110 -0.006296 0.003686 -0.002067 -0.000082 0.000003 24 H -0.000001 0.002650 0.001415 0.000354 -0.000008 -0.000005 25 C -0.039857 0.347532 0.000006 0.000007 0.000000 0.000000 26 C 0.357338 -0.040691 0.000000 0.000000 0.000000 0.000000 27 C -0.039618 0.004279 0.000000 0.000000 0.000000 0.000000 28 C 0.004338 0.000576 0.000001 -0.000002 0.000000 0.000000 29 H -0.000182 0.000018 0.000000 0.000000 0.000000 0.000000 30 H -0.005282 -0.000174 0.000000 0.000000 0.000000 0.000000 31 H 0.601161 -0.005415 0.000000 0.000000 0.000000 0.000000 32 H -0.005415 0.608628 0.000000 0.000000 0.000000 0.000000 33 C 0.000000 0.000000 4.764972 0.536091 -0.019269 -0.037371 34 C 0.000000 0.000000 0.536091 5.023179 0.486930 -0.010985 35 C 0.000000 0.000000 -0.019269 0.486930 4.999719 0.518906 36 C 0.000000 0.000000 -0.037371 -0.010985 0.518906 4.685650 37 C 0.000000 0.000000 0.003101 -0.043866 -0.031084 0.443655 38 C 0.000000 0.000000 0.493543 -0.062646 -0.045579 -0.037645 39 H 0.000000 0.000000 -0.036313 0.005420 -0.000022 0.005202 40 O 0.000000 0.000000 0.002215 0.000146 0.006974 -0.044112 41 C 0.000000 0.000000 -0.000079 -0.000096 0.005384 -0.057071 42 O 0.000000 0.000000 -0.000085 0.003106 -0.053859 0.225886 43 H 0.000000 0.000000 0.000003 0.000005 -0.000133 0.003002 44 H 0.000000 0.000000 -0.000009 -0.000006 0.000181 0.004028 45 H 0.000000 0.000000 0.003373 -0.038962 0.352126 -0.037205 46 H 0.000000 0.000000 -0.037657 0.351582 -0.040792 0.003660 47 H 0.000000 0.000000 -0.050247 0.007069 -0.000075 -0.000045 48 H 0.000000 0.000000 -0.000134 0.000010 0.000000 0.000000 37 38 39 40 41 42 1 C 0.000005 -0.000103 -0.000019 0.000000 0.000000 0.000000 2 N -0.000097 -0.003111 -0.000203 0.000000 0.000000 0.000000 3 C -0.000062 0.003327 -0.000111 0.000000 0.000000 0.000000 4 C 0.000002 0.000046 0.000085 0.000000 0.000000 0.000000 5 N 0.000000 -0.000002 -0.000001 0.000000 0.000000 0.000000 6 C 0.000000 -0.000002 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000009 -0.000002 0.000000 0.000000 0.000000 13 H 0.000000 -0.000001 -0.000001 0.000000 0.000000 0.000000 14 O -0.000105 -0.000271 0.009943 0.000000 0.000000 0.000000 15 C 0.004779 -0.036721 -0.010100 -0.000037 0.000002 0.000000 16 C -0.000241 0.004606 0.000352 0.000000 0.000000 0.000000 17 C 0.000005 -0.000240 -0.000001 0.000000 0.000000 0.000000 18 C -0.000001 0.000024 0.000001 0.000000 0.000000 0.000000 19 H 0.000000 -0.000002 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000003 0.000000 0.000000 0.000000 0.000000 22 C -0.000001 0.000008 0.000000 0.000000 0.000000 0.000000 23 N -0.000010 0.000426 0.000001 0.000000 0.000000 0.000000 24 H 0.000005 0.000193 0.000002 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 C 0.003101 0.493543 -0.036313 0.002215 -0.000079 -0.000085 34 C -0.043866 -0.062646 0.005420 0.000146 -0.000096 0.003106 35 C -0.031084 -0.045579 -0.000022 0.006974 0.005384 -0.053859 36 C 0.443655 -0.037645 0.005202 -0.044112 -0.057071 0.225886 37 C 4.727390 0.475449 -0.039162 0.218607 -0.056342 -0.043993 38 C 0.475449 5.136816 0.346860 -0.049082 0.005304 0.007395 39 H -0.039162 0.346860 0.544738 -0.001262 -0.000251 -0.000037 40 O 0.218607 -0.049082 -0.001262 8.263555 0.264207 -0.049604 41 C -0.056342 0.005304 -0.000251 0.264207 4.656631 0.261255 42 O -0.043993 0.007395 -0.000037 -0.049604 0.261255 8.261723 43 H 0.003243 -0.000113 0.000002 -0.033877 0.369653 -0.033453 44 H 0.003880 0.000167 0.000003 -0.046292 0.359981 -0.046221 45 H 0.005676 0.000233 0.000014 -0.000047 -0.000268 -0.001582 46 H 0.000284 0.006280 -0.000127 0.000001 0.000003 -0.000041 47 H 0.000498 -0.010489 0.006034 0.000000 0.000000 0.000000 48 H 0.000000 -0.000003 0.000001 0.000000 0.000000 0.000000 43 44 45 46 47 48 1 C 0.000000 0.000000 0.000000 -0.000562 0.000595 0.356992 2 N 0.000000 0.000000 0.000002 0.001042 -0.049529 -0.051216 3 C 0.000000 0.000000 0.000000 0.000059 -0.004849 -0.002506 4 C 0.000000 0.000000 0.000000 0.000002 0.000519 -0.001223 5 N 0.000000 0.000000 0.000000 0.000001 -0.000010 -0.001948 6 C 0.000000 0.000000 0.000000 -0.000047 -0.000125 -0.034047 7 O 0.000000 0.000000 0.000000 -0.000003 0.000001 0.001384 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000219 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000050 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000006 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000044 12 H 0.000000 0.000000 0.000000 0.000000 -0.000028 -0.000117 13 H 0.000000 0.000000 0.000000 0.000000 0.000001 0.002407 14 O 0.000000 0.000000 0.000000 -0.000002 0.012917 0.000256 15 C 0.000000 0.000000 -0.000127 -0.011066 0.364270 0.000367 16 C 0.000000 0.000000 0.000004 0.006760 -0.046441 -0.000062 17 C 0.000000 0.000000 0.000004 0.003243 0.004118 0.001011 18 C 0.000000 0.000000 0.000000 0.001776 -0.000146 -0.048228 19 H 0.000000 0.000000 -0.000004 0.001535 -0.000027 0.006184 20 H 0.000000 0.000000 0.000000 0.000046 0.000031 -0.003302 21 C 0.000000 0.000000 0.000000 -0.000030 -0.000129 0.000022 22 C 0.000000 0.000000 0.000000 0.000124 -0.000024 0.000029 23 N 0.000000 0.000000 0.000000 -0.000527 -0.003697 -0.000183 24 H 0.000000 0.000000 0.000000 -0.000031 0.001892 0.000002 25 C 0.000000 0.000000 0.000000 0.000004 0.000000 0.000001 26 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 -0.000034 0.000003 -0.000024 29 H 0.000000 0.000000 0.000000 -0.000001 0.000000 -0.000004 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 C 0.000003 -0.000009 0.003373 -0.037657 -0.050247 -0.000134 34 C 0.000005 -0.000006 -0.038962 0.351582 0.007069 0.000010 35 C -0.000133 0.000181 0.352126 -0.040792 -0.000075 0.000000 36 C 0.003002 0.004028 -0.037205 0.003660 -0.000045 0.000000 37 C 0.003243 0.003880 0.005676 0.000284 0.000498 0.000000 38 C -0.000113 0.000167 0.000233 0.006280 -0.010489 -0.000003 39 H 0.000002 0.000003 0.000014 -0.000127 0.006034 0.000001 40 O -0.033877 -0.046292 -0.000047 0.000001 0.000000 0.000000 41 C 0.369653 0.359981 -0.000268 0.000003 0.000000 0.000000 42 O -0.033453 -0.046221 -0.001582 -0.000041 0.000000 0.000000 43 H 0.592433 -0.065166 0.000000 0.000000 0.000000 0.000000 44 H -0.065166 0.635399 0.000005 0.000000 0.000000 0.000000 45 H 0.000000 0.000005 0.574885 -0.004829 0.000003 0.000000 46 H 0.000000 0.000000 -0.004829 0.575148 0.000127 0.000016 47 H 0.000000 0.000000 0.000003 0.000127 0.598022 0.000724 48 H 0.000000 0.000000 0.000000 0.000016 0.000724 0.600929 Mulliken charges: 1 1 C -0.074978 2 N -0.454748 3 C 0.598829 4 C -0.226138 5 N -0.433110 6 C 0.627852 7 O -0.523318 8 C -0.326072 9 H 0.158214 10 H 0.161764 11 H 0.208195 12 H 0.192329 13 H 0.177426 14 O -0.520638 15 C -0.114863 16 C 0.292834 17 C 0.033419 18 C -0.349488 19 H 0.170223 20 H 0.176306 21 C 0.062210 22 C 0.330564 23 N -0.774243 24 H 0.327259 25 C -0.174549 26 C -0.147239 27 C -0.143909 28 C -0.205533 29 H 0.128228 30 H 0.122366 31 H 0.123920 32 H 0.123297 33 C 0.156562 34 C -0.195288 35 C -0.185247 36 C 0.333968 37 C 0.328387 38 C -0.234678 39 H 0.168954 40 O -0.531391 41 C 0.191687 42 O -0.530490 43 H 0.164403 44 H 0.154050 45 H 0.146700 46 H 0.144054 47 H 0.169037 48 H 0.172884 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.097906 2 N -0.454748 3 C 0.598829 4 C 0.143616 5 N -0.433110 6 C 0.627852 7 O -0.523318 8 C 0.202101 14 O -0.520638 15 C 0.054174 16 C 0.292834 17 C 0.033419 18 C -0.002958 21 C 0.062210 22 C 0.330564 23 N -0.446984 25 C -0.051252 26 C -0.023319 27 C -0.021543 28 C -0.077306 33 C 0.156562 34 C -0.051234 35 C -0.038547 36 C 0.333968 37 C 0.328387 38 C -0.065724 40 O -0.531391 41 C 0.510140 42 O -0.530490 Electronic spatial extent (au): = 11940.7720 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3200 Y= -0.0267 Z= -1.4242 Tot= 1.9421 Quadrupole moment (field-independent basis, Debye-Ang): XX= -160.6030 YY= -148.1895 ZZ= -169.2977 XY= -2.9948 XZ= -7.6929 YZ= -1.0356 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2396 YY= 11.1739 ZZ= -9.9343 XY= -2.9948 XZ= -7.6929 YZ= -1.0356 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -114.2712 YYY= 67.6809 ZZZ= -1.1720 XYY= -54.5563 XXY= -41.2246 XXZ= 32.3894 XZZ= 1.0419 YZZ= -17.7661 YYZ= -55.4877 XYZ= -14.2263 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7604.4294 YYYY= -5710.4432 ZZZZ= -1212.5140 XXXY= 272.4029 XXXZ= 37.5393 YYYX= -130.7563 YYYZ= -18.8646 ZZZX= -23.7583 ZZZY= 9.8402 XXYY= -2249.9204 XXZZ= -1699.5727 YYZZ= -1278.4281 XXYZ= 9.7987 YYXZ= -103.8685 ZZXY= -2.1007 N-N= 2.718235980052D+03 E-N=-8.496541373621D+03 KE= 1.302835068597D+03 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-31G(d)\C22H19N3O4\BESSELMAN\10-Oct- 2017\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C22H19O4N3 ciali s\\0,1\C,0.3973500554,-0.5675113014,0.1810963786\N,-0.0641298313,0.169 1513088,1.3859195189\C,0.3789928953,1.4469877624,1.5802789367\C,1.6129 259893,1.8687848552,0.7900956284\N,2.4519924365,0.7725153633,0.3396003 602\C,1.9165662485,-0.4257093573,-0.0286278241\O,2.5672577931,-1.33674 01301,-0.527448179\C,3.8568417875,1.0545689785,0.081375345\H,3.9668834 963,1.8151549894,-0.7032054926\H,4.3428210953,1.4197027587,0.993620117 \H,4.3318587036,0.1303763085,-0.2463436397\H,2.1934473854,2.5136922907 ,1.4554882488\H,1.2833232787,2.5001899912,-0.0523814985\O,-0.159389155 3,2.2546813604,2.3303239542\C,-1.3253638747,-0.1780262677,2.114490489\ C,-2.0231246094,-1.2860141739,1.3934825658\C,-1.4397602472,-2.17775405 56,0.5365634935\C,0.0112361632,-2.0545760506,0.1969087814\H,0.65392273 46,-2.5917669061,0.9067674805\H,0.245942102,-2.4639744272,-0.788857584 4\C,-2.4618505404,-3.1055731186,0.1292400311\C,-3.6577926527,-2.710747 817,0.7957802078\N,-3.3618022936,-1.5913738187,1.5535874551\H,-3.99304 72972,-1.1307664146,2.1912358916\C,-4.863449469,-3.39817991,0.63047872 66\C,-4.8644410587,-4.4997316663,-0.2188525196\C,-3.6938274262,-4.9061 82763,-0.8905346798\C,-2.4966494556,-4.2204843319,-0.7249972917\H,-1.5 990365276,-4.5437251391,-1.2460023879\H,-3.7312973727,-5.771068001,-1. 5471298323\H,-5.7857332582,-5.0563827329,-0.3668225078\H,-5.7676643793 ,-3.0851387531,1.1461444489\C,-1.0581537491,-0.5157639518,3.588678536\ C,-0.6019844039,-1.7847057231,3.9607584557\C,-0.349031545,-2.11922612, 5.3016316185\C,-0.5785453448,-1.1357421165,6.2439552961\C,-1.039479040 6,0.1272121369,5.8828763648\C,-1.2881127736,0.4719516601,4.570239054\H ,-1.6123056685,1.4686278053,4.2963507446\O,-1.2111293935,0.8954559771, 7.0127133905\C,-0.661598068,0.1258412151,8.0861087161\O,-0.4417116646, -1.2077653793,7.6096877549\H,-1.3713912933,0.1013999094,8.9178738998\H ,0.2965874663,0.5638907767,8.4005164617\H,0.001709239,-3.1051783237,5. 5867038998\H,-0.4495126141,-2.5401651496,3.1964337913\H,-1.9431248293, 0.7279339098,2.0975298758\H,-0.0874216013,-0.1213796077,-0.7039107988\ \Version=EM64L-G09RevD.01\State=1-A\HF=-1314.940271\RMSD=5.033e-09\RMS F=5.187e-06\Dipole=-0.1694271,0.6765248,0.3121111\Quadrupole=4.3929177 ,-6.0389223,1.6460046,7.2723545,-0.2118953,-4.2780577\PG=C01 [X(C22H19 N3O4)]\\@ I take a simple view of life: keep your eyes open and get on with it. -- Laurence Olivier Job cpu time: 0 days 13 hours 53 minutes 10.1 seconds. File lengths (MBytes): RWF= 140 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 10 09:56:08 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/179473/Gau-10091.chk" ----------------- C22H19O4N3 cialis ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.3973500554,-0.5675113014,0.1810963786 N,0,-0.0641298313,0.1691513088,1.3859195189 C,0,0.3789928953,1.4469877624,1.5802789367 C,0,1.6129259893,1.8687848552,0.7900956284 N,0,2.4519924365,0.7725153633,0.3396003602 C,0,1.9165662485,-0.4257093573,-0.0286278241 O,0,2.5672577931,-1.3367401301,-0.527448179 C,0,3.8568417875,1.0545689785,0.081375345 H,0,3.9668834963,1.8151549894,-0.7032054926 H,0,4.3428210953,1.4197027587,0.993620117 H,0,4.3318587036,0.1303763085,-0.2463436397 H,0,2.1934473854,2.5136922907,1.4554882488 H,0,1.2833232787,2.5001899912,-0.0523814985 O,0,-0.1593891553,2.2546813604,2.3303239542 C,0,-1.3253638747,-0.1780262677,2.114490489 C,0,-2.0231246094,-1.2860141739,1.3934825658 C,0,-1.4397602472,-2.1777540556,0.5365634935 C,0,0.0112361632,-2.0545760506,0.1969087814 H,0,0.6539227346,-2.5917669061,0.9067674805 H,0,0.245942102,-2.4639744272,-0.7888575844 C,0,-2.4618505404,-3.1055731186,0.1292400311 C,0,-3.6577926527,-2.710747817,0.7957802078 N,0,-3.3618022936,-1.5913738187,1.5535874551 H,0,-3.9930472972,-1.1307664146,2.1912358916 C,0,-4.863449469,-3.39817991,0.6304787266 C,0,-4.8644410587,-4.4997316663,-0.2188525196 C,0,-3.6938274262,-4.906182763,-0.8905346798 C,0,-2.4966494556,-4.2204843319,-0.7249972917 H,0,-1.5990365276,-4.5437251391,-1.2460023879 H,0,-3.7312973727,-5.771068001,-1.5471298323 H,0,-5.7857332582,-5.0563827329,-0.3668225078 H,0,-5.7676643793,-3.0851387531,1.1461444489 C,0,-1.0581537491,-0.5157639518,3.588678536 C,0,-0.6019844039,-1.7847057231,3.9607584557 C,0,-0.349031545,-2.11922612,5.3016316185 C,0,-0.5785453448,-1.1357421165,6.2439552961 C,0,-1.0394790406,0.1272121369,5.8828763648 C,0,-1.2881127736,0.4719516601,4.570239054 H,0,-1.6123056685,1.4686278053,4.2963507446 O,0,-1.2111293935,0.8954559771,7.0127133905 C,0,-0.661598068,0.1258412151,8.0861087161 O,0,-0.4417116646,-1.2077653793,7.6096877549 H,0,-1.3713912933,0.1013999094,8.9178738998 H,0,0.2965874663,0.5638907767,8.4005164617 H,0,0.001709239,-3.1051783237,5.5867038998 H,0,-0.4495126141,-2.5401651496,3.1964337913 H,0,-1.9431248293,0.7279339098,2.0975298758 H,0,-0.0874216013,-0.1213796077,-0.7039107988 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4857 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5402 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.5365 calculate D2E/DX2 analytically ! ! R4 R(1,48) 1.1033 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3664 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.4974 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5248 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.2267 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4522 calculate D2E/DX2 analytically ! ! R10 R(4,12) 1.0935 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.1032 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3631 calculate D2E/DX2 analytically ! ! R13 R(5,8) 1.456 calculate D2E/DX2 analytically ! ! R14 R(6,7) 1.2256 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.0983 calculate D2E/DX2 analytically ! ! R16 R(8,10) 1.0962 calculate D2E/DX2 analytically ! ! R17 R(8,11) 1.0896 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4948 calculate D2E/DX2 analytically ! ! R19 R(15,33) 1.5358 calculate D2E/DX2 analytically ! ! R20 R(15,47) 1.0967 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.3674 calculate D2E/DX2 analytically ! ! R22 R(16,23) 1.3824 calculate D2E/DX2 analytically ! ! R23 R(17,18) 1.4953 calculate D2E/DX2 analytically ! ! R24 R(17,21) 1.4392 calculate D2E/DX2 analytically ! ! R25 R(18,19) 1.098 calculate D2E/DX2 analytically ! ! R26 R(18,20) 1.0929 calculate D2E/DX2 analytically ! ! R27 R(21,22) 1.4249 calculate D2E/DX2 analytically ! ! R28 R(21,28) 1.405 calculate D2E/DX2 analytically ! ! R29 R(22,23) 1.3838 calculate D2E/DX2 analytically ! ! R30 R(22,25) 1.3977 calculate D2E/DX2 analytically ! ! R31 R(23,24) 1.0086 calculate D2E/DX2 analytically ! ! R32 R(25,26) 1.391 calculate D2E/DX2 analytically ! ! R33 R(25,32) 1.087 calculate D2E/DX2 analytically ! ! R34 R(26,27) 1.4095 calculate D2E/DX2 analytically ! ! R35 R(26,31) 1.0865 calculate D2E/DX2 analytically ! ! R36 R(27,28) 1.3895 calculate D2E/DX2 analytically ! ! R37 R(27,30) 1.0865 calculate D2E/DX2 analytically ! ! R38 R(28,29) 1.087 calculate D2E/DX2 analytically ! ! R39 R(33,34) 1.3988 calculate D2E/DX2 analytically ! ! R40 R(33,38) 1.4114 calculate D2E/DX2 analytically ! ! R41 R(34,35) 1.4049 calculate D2E/DX2 analytically ! ! R42 R(34,46) 1.0854 calculate D2E/DX2 analytically ! ! R43 R(35,36) 1.3813 calculate D2E/DX2 analytically ! ! R44 R(35,45) 1.0846 calculate D2E/DX2 analytically ! ! R45 R(36,37) 1.3921 calculate D2E/DX2 analytically ! ! R46 R(36,42) 1.3745 calculate D2E/DX2 analytically ! ! R47 R(37,38) 1.3797 calculate D2E/DX2 analytically ! ! R48 R(37,40) 1.377 calculate D2E/DX2 analytically ! ! R49 R(38,39) 1.0833 calculate D2E/DX2 analytically ! ! R50 R(40,41) 1.4305 calculate D2E/DX2 analytically ! ! R51 R(41,42) 1.4331 calculate D2E/DX2 analytically ! ! R52 R(41,43) 1.0937 calculate D2E/DX2 analytically ! ! R53 R(41,44) 1.0995 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.7878 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 113.1724 calculate D2E/DX2 analytically ! ! A3 A(2,1,48) 108.2719 calculate D2E/DX2 analytically ! ! A4 A(6,1,18) 109.7791 calculate D2E/DX2 analytically ! ! A5 A(6,1,48) 106.6754 calculate D2E/DX2 analytically ! ! A6 A(18,1,48) 106.81 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.5764 calculate D2E/DX2 analytically ! ! A8 A(1,2,15) 122.7696 calculate D2E/DX2 analytically ! ! A9 A(3,2,15) 114.8844 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 116.5794 calculate D2E/DX2 analytically ! ! A11 A(2,3,14) 124.0835 calculate D2E/DX2 analytically ! ! A12 A(4,3,14) 119.3339 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 114.8048 calculate D2E/DX2 analytically ! ! A14 A(3,4,12) 106.1073 calculate D2E/DX2 analytically ! ! A15 A(3,4,13) 108.1978 calculate D2E/DX2 analytically ! ! A16 A(5,4,12) 109.1026 calculate D2E/DX2 analytically ! ! A17 A(5,4,13) 111.5794 calculate D2E/DX2 analytically ! ! A18 A(12,4,13) 106.6045 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 121.3627 calculate D2E/DX2 analytically ! ! A20 A(4,5,8) 117.7939 calculate D2E/DX2 analytically ! ! A21 A(6,5,8) 120.0922 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 115.5697 calculate D2E/DX2 analytically ! ! A23 A(1,6,7) 120.7078 calculate D2E/DX2 analytically ! ! A24 A(5,6,7) 123.6977 calculate D2E/DX2 analytically ! ! A25 A(5,8,9) 110.9493 calculate D2E/DX2 analytically ! ! A26 A(5,8,10) 110.1631 calculate D2E/DX2 analytically ! ! A27 A(5,8,11) 108.0403 calculate D2E/DX2 analytically ! ! A28 A(9,8,10) 108.6267 calculate D2E/DX2 analytically ! ! A29 A(9,8,11) 109.2001 calculate D2E/DX2 analytically ! ! A30 A(10,8,11) 109.8497 calculate D2E/DX2 analytically ! ! A31 A(2,15,16) 109.2903 calculate D2E/DX2 analytically ! ! A32 A(2,15,33) 111.8075 calculate D2E/DX2 analytically ! ! A33 A(2,15,47) 105.9866 calculate D2E/DX2 analytically ! ! A34 A(16,15,33) 112.4087 calculate D2E/DX2 analytically ! ! A35 A(16,15,47) 109.9944 calculate D2E/DX2 analytically ! ! A36 A(33,15,47) 107.1288 calculate D2E/DX2 analytically ! ! A37 A(15,16,17) 125.9104 calculate D2E/DX2 analytically ! ! A38 A(15,16,23) 124.0501 calculate D2E/DX2 analytically ! ! A39 A(17,16,23) 109.9781 calculate D2E/DX2 analytically ! ! A40 A(16,17,18) 120.1724 calculate D2E/DX2 analytically ! ! A41 A(16,17,21) 107.1451 calculate D2E/DX2 analytically ! ! A42 A(18,17,21) 132.6824 calculate D2E/DX2 analytically ! ! A43 A(1,18,17) 109.0214 calculate D2E/DX2 analytically ! ! A44 A(1,18,19) 109.4564 calculate D2E/DX2 analytically ! ! A45 A(1,18,20) 107.4159 calculate D2E/DX2 analytically ! ! A46 A(17,18,19) 112.3858 calculate D2E/DX2 analytically ! ! A47 A(17,18,20) 112.4834 calculate D2E/DX2 analytically ! ! A48 A(19,18,20) 105.9123 calculate D2E/DX2 analytically ! ! A49 A(17,21,22) 106.5603 calculate D2E/DX2 analytically ! ! A50 A(17,21,28) 134.5255 calculate D2E/DX2 analytically ! ! A51 A(22,21,28) 118.914 calculate D2E/DX2 analytically ! ! A52 A(21,22,23) 107.5044 calculate D2E/DX2 analytically ! ! A53 A(21,22,25) 122.1669 calculate D2E/DX2 analytically ! ! A54 A(23,22,25) 130.3261 calculate D2E/DX2 analytically ! ! A55 A(16,23,22) 108.808 calculate D2E/DX2 analytically ! ! A56 A(16,23,24) 125.3409 calculate D2E/DX2 analytically ! ! A57 A(22,23,24) 125.5757 calculate D2E/DX2 analytically ! ! A58 A(22,25,26) 117.5379 calculate D2E/DX2 analytically ! ! A59 A(22,25,32) 121.3206 calculate D2E/DX2 analytically ! ! A60 A(26,25,32) 121.1415 calculate D2E/DX2 analytically ! ! A61 A(25,26,27) 121.2485 calculate D2E/DX2 analytically ! ! A62 A(25,26,31) 119.3068 calculate D2E/DX2 analytically ! ! A63 A(27,26,31) 119.4446 calculate D2E/DX2 analytically ! ! A64 A(26,27,28) 121.0959 calculate D2E/DX2 analytically ! ! A65 A(26,27,30) 119.2666 calculate D2E/DX2 analytically ! ! A66 A(28,27,30) 119.6374 calculate D2E/DX2 analytically ! ! A67 A(21,28,27) 119.0363 calculate D2E/DX2 analytically ! ! A68 A(21,28,29) 120.4595 calculate D2E/DX2 analytically ! ! A69 A(27,28,29) 120.5038 calculate D2E/DX2 analytically ! ! A70 A(15,33,34) 120.7669 calculate D2E/DX2 analytically ! ! A71 A(15,33,38) 119.0336 calculate D2E/DX2 analytically ! ! A72 A(34,33,38) 120.1981 calculate D2E/DX2 analytically ! ! A73 A(33,34,35) 121.9091 calculate D2E/DX2 analytically ! ! A74 A(33,34,46) 119.3324 calculate D2E/DX2 analytically ! ! A75 A(35,34,46) 118.7539 calculate D2E/DX2 analytically ! ! A76 A(34,35,36) 116.8503 calculate D2E/DX2 analytically ! ! A77 A(34,35,45) 121.7031 calculate D2E/DX2 analytically ! ! A78 A(36,35,45) 121.4445 calculate D2E/DX2 analytically ! ! A79 A(35,36,37) 121.6033 calculate D2E/DX2 analytically ! ! A80 A(35,36,42) 128.6113 calculate D2E/DX2 analytically ! ! A81 A(37,36,42) 109.7696 calculate D2E/DX2 analytically ! ! A82 A(36,37,38) 122.2162 calculate D2E/DX2 analytically ! ! A83 A(36,37,40) 109.5486 calculate D2E/DX2 analytically ! ! A84 A(38,37,40) 128.2234 calculate D2E/DX2 analytically ! ! A85 A(33,38,37) 117.2213 calculate D2E/DX2 analytically ! ! A86 A(33,38,39) 121.1187 calculate D2E/DX2 analytically ! ! A87 A(37,38,39) 121.6247 calculate D2E/DX2 analytically ! ! A88 A(37,40,41) 105.5226 calculate D2E/DX2 analytically ! ! A89 A(40,41,42) 108.067 calculate D2E/DX2 analytically ! ! A90 A(40,41,43) 109.4723 calculate D2E/DX2 analytically ! ! A91 A(40,41,44) 109.5725 calculate D2E/DX2 analytically ! ! A92 A(42,41,43) 109.3654 calculate D2E/DX2 analytically ! ! A93 A(42,41,44) 109.3962 calculate D2E/DX2 analytically ! ! A94 A(43,41,44) 110.9162 calculate D2E/DX2 analytically ! ! A95 A(36,42,41) 105.4435 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 46.2231 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,15) -156.7828 calculate D2E/DX2 analytically ! ! D3 D(18,1,2,3) 170.7994 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,15) -32.2066 calculate D2E/DX2 analytically ! ! D5 D(48,1,2,3) -70.9971 calculate D2E/DX2 analytically ! ! D6 D(48,1,2,15) 85.997 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -34.1571 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) 147.5865 calculate D2E/DX2 analytically ! ! D9 D(18,1,6,5) -160.6044 calculate D2E/DX2 analytically ! ! D10 D(18,1,6,7) 21.1391 calculate D2E/DX2 analytically ! ! D11 D(48,1,6,5) 84.0205 calculate D2E/DX2 analytically ! ! D12 D(48,1,6,7) -94.236 calculate D2E/DX2 analytically ! ! D13 D(2,1,18,17) 48.7524 calculate D2E/DX2 analytically ! ! D14 D(2,1,18,19) -74.5474 calculate D2E/DX2 analytically ! ! D15 D(2,1,18,20) 170.8985 calculate D2E/DX2 analytically ! ! D16 D(6,1,18,17) 174.4128 calculate D2E/DX2 analytically ! ! D17 D(6,1,18,19) 51.1129 calculate D2E/DX2 analytically ! ! D18 D(6,1,18,20) -63.4412 calculate D2E/DX2 analytically ! ! D19 D(48,1,18,17) -70.2977 calculate D2E/DX2 analytically ! ! D20 D(48,1,18,19) 166.4025 calculate D2E/DX2 analytically ! ! D21 D(48,1,18,20) 51.8483 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,4) -17.6267 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,14) 161.7129 calculate D2E/DX2 analytically ! ! D24 D(15,2,3,4) -176.3876 calculate D2E/DX2 analytically ! ! D25 D(15,2,3,14) 2.952 calculate D2E/DX2 analytically ! ! D26 D(1,2,15,16) -3.0548 calculate D2E/DX2 analytically ! ! D27 D(1,2,15,33) 122.0492 calculate D2E/DX2 analytically ! ! D28 D(1,2,15,47) -121.552 calculate D2E/DX2 analytically ! ! D29 D(3,2,15,16) 154.7142 calculate D2E/DX2 analytically ! ! D30 D(3,2,15,33) -80.1818 calculate D2E/DX2 analytically ! ! D31 D(3,2,15,47) 36.217 calculate D2E/DX2 analytically ! ! D32 D(2,3,4,5) -22.4182 calculate D2E/DX2 analytically ! ! D33 D(2,3,4,12) -142.9964 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,13) 102.9224 calculate D2E/DX2 analytically ! ! D35 D(14,3,4,5) 158.2092 calculate D2E/DX2 analytically ! ! D36 D(14,3,4,12) 37.631 calculate D2E/DX2 analytically ! ! D37 D(14,3,4,13) -76.4502 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,6) 34.4199 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,8) -155.503 calculate D2E/DX2 analytically ! ! D40 D(12,4,5,6) 153.3347 calculate D2E/DX2 analytically ! ! D41 D(12,4,5,8) -36.5881 calculate D2E/DX2 analytically ! ! D42 D(13,4,5,6) -89.1369 calculate D2E/DX2 analytically ! ! D43 D(13,4,5,8) 80.9402 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) -5.0127 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,7) 173.1855 calculate D2E/DX2 analytically ! ! D46 D(8,5,6,1) -174.8649 calculate D2E/DX2 analytically ! ! D47 D(8,5,6,7) 3.3333 calculate D2E/DX2 analytically ! ! D48 D(4,5,8,9) -60.2447 calculate D2E/DX2 analytically ! ! D49 D(4,5,8,10) 60.0813 calculate D2E/DX2 analytically ! ! D50 D(4,5,8,11) -179.9175 calculate D2E/DX2 analytically ! ! D51 D(6,5,8,9) 109.9637 calculate D2E/DX2 analytically ! ! D52 D(6,5,8,10) -129.7104 calculate D2E/DX2 analytically ! ! D53 D(6,5,8,11) -9.7091 calculate D2E/DX2 analytically ! ! D54 D(2,15,16,17) 22.3922 calculate D2E/DX2 analytically ! ! D55 D(2,15,16,23) -160.7463 calculate D2E/DX2 analytically ! ! D56 D(33,15,16,17) -102.3621 calculate D2E/DX2 analytically ! ! D57 D(33,15,16,23) 74.4994 calculate D2E/DX2 analytically ! ! D58 D(47,15,16,17) 138.3599 calculate D2E/DX2 analytically ! ! D59 D(47,15,16,23) -44.7786 calculate D2E/DX2 analytically ! ! D60 D(2,15,33,34) -80.9881 calculate D2E/DX2 analytically ! ! D61 D(2,15,33,38) 99.4359 calculate D2E/DX2 analytically ! ! D62 D(16,15,33,34) 42.3701 calculate D2E/DX2 analytically ! ! D63 D(16,15,33,38) -137.2059 calculate D2E/DX2 analytically ! ! D64 D(47,15,33,34) 163.3077 calculate D2E/DX2 analytically ! ! D65 D(47,15,33,38) -16.2682 calculate D2E/DX2 analytically ! ! D66 D(15,16,17,18) -2.9893 calculate D2E/DX2 analytically ! ! D67 D(15,16,17,21) 177.1043 calculate D2E/DX2 analytically ! ! D68 D(23,16,17,18) 179.7774 calculate D2E/DX2 analytically ! ! D69 D(23,16,17,21) -0.129 calculate D2E/DX2 analytically ! ! D70 D(15,16,23,22) -176.7984 calculate D2E/DX2 analytically ! ! D71 D(15,16,23,24) -2.5607 calculate D2E/DX2 analytically ! ! D72 D(17,16,23,22) 0.4971 calculate D2E/DX2 analytically ! ! D73 D(17,16,23,24) 174.7349 calculate D2E/DX2 analytically ! ! D74 D(16,17,18,1) -33.5282 calculate D2E/DX2 analytically ! ! D75 D(16,17,18,19) 88.008 calculate D2E/DX2 analytically ! ! D76 D(16,17,18,20) -152.5615 calculate D2E/DX2 analytically ! ! D77 D(21,17,18,1) 146.3501 calculate D2E/DX2 analytically ! ! D78 D(21,17,18,19) -92.1137 calculate D2E/DX2 analytically ! ! D79 D(21,17,18,20) 27.3168 calculate D2E/DX2 analytically ! ! D80 D(16,17,21,22) -0.2721 calculate D2E/DX2 analytically ! ! D81 D(16,17,21,28) 179.5572 calculate D2E/DX2 analytically ! ! D82 D(18,17,21,22) 179.838 calculate D2E/DX2 analytically ! ! D83 D(18,17,21,28) -0.3327 calculate D2E/DX2 analytically ! ! D84 D(17,21,22,23) 0.5685 calculate D2E/DX2 analytically ! ! D85 D(17,21,22,25) -179.9667 calculate D2E/DX2 analytically ! ! D86 D(28,21,22,23) -179.2925 calculate D2E/DX2 analytically ! ! D87 D(28,21,22,25) 0.1722 calculate D2E/DX2 analytically ! ! D88 D(17,21,28,27) 179.9838 calculate D2E/DX2 analytically ! ! D89 D(17,21,28,29) 0.1931 calculate D2E/DX2 analytically ! ! D90 D(22,21,28,27) -0.203 calculate D2E/DX2 analytically ! ! D91 D(22,21,28,29) -179.9937 calculate D2E/DX2 analytically ! ! D92 D(21,22,23,16) -0.6573 calculate D2E/DX2 analytically ! ! D93 D(21,22,23,24) -174.8781 calculate D2E/DX2 analytically ! ! D94 D(25,22,23,16) 179.937 calculate D2E/DX2 analytically ! ! D95 D(25,22,23,24) 5.7162 calculate D2E/DX2 analytically ! ! D96 D(21,22,25,26) 0.0012 calculate D2E/DX2 analytically ! ! D97 D(21,22,25,32) 179.9757 calculate D2E/DX2 analytically ! ! D98 D(23,22,25,26) 179.3316 calculate D2E/DX2 analytically ! ! D99 D(23,22,25,32) -0.6939 calculate D2E/DX2 analytically ! ! D100 D(22,25,26,27) -0.1418 calculate D2E/DX2 analytically ! ! D101 D(22,25,26,31) 179.8823 calculate D2E/DX2 analytically ! ! D102 D(32,25,26,27) 179.8836 calculate D2E/DX2 analytically ! ! D103 D(32,25,26,31) -0.0923 calculate D2E/DX2 analytically ! ! D104 D(25,26,27,28) 0.1099 calculate D2E/DX2 analytically ! ! D105 D(25,26,27,30) -179.955 calculate D2E/DX2 analytically ! ! D106 D(31,26,27,28) -179.9142 calculate D2E/DX2 analytically ! ! D107 D(31,26,27,30) 0.0209 calculate D2E/DX2 analytically ! ! D108 D(26,27,28,21) 0.0686 calculate D2E/DX2 analytically ! ! D109 D(26,27,28,29) 179.8592 calculate D2E/DX2 analytically ! ! D110 D(30,27,28,21) -179.8664 calculate D2E/DX2 analytically ! ! D111 D(30,27,28,29) -0.0758 calculate D2E/DX2 analytically ! ! D112 D(15,33,34,35) 179.9576 calculate D2E/DX2 analytically ! ! D113 D(15,33,34,46) -0.8349 calculate D2E/DX2 analytically ! ! D114 D(38,33,34,35) -0.4713 calculate D2E/DX2 analytically ! ! D115 D(38,33,34,46) 178.7362 calculate D2E/DX2 analytically ! ! D116 D(15,33,38,37) 179.8195 calculate D2E/DX2 analytically ! ! D117 D(15,33,38,39) -2.308 calculate D2E/DX2 analytically ! ! D118 D(34,33,38,37) 0.241 calculate D2E/DX2 analytically ! ! D119 D(34,33,38,39) 178.1136 calculate D2E/DX2 analytically ! ! D120 D(33,34,35,36) 0.3239 calculate D2E/DX2 analytically ! ! D121 D(33,34,35,45) 179.8082 calculate D2E/DX2 analytically ! ! D122 D(46,34,35,36) -178.8881 calculate D2E/DX2 analytically ! ! D123 D(46,34,35,45) 0.5963 calculate D2E/DX2 analytically ! ! D124 D(34,35,36,37) 0.037 calculate D2E/DX2 analytically ! ! D125 D(34,35,36,42) 178.439 calculate D2E/DX2 analytically ! ! D126 D(45,35,36,37) -179.4488 calculate D2E/DX2 analytically ! ! D127 D(45,35,36,42) -1.0468 calculate D2E/DX2 analytically ! ! D128 D(35,36,37,38) -0.2598 calculate D2E/DX2 analytically ! ! D129 D(35,36,37,40) 178.5826 calculate D2E/DX2 analytically ! ! D130 D(42,36,37,38) -178.933 calculate D2E/DX2 analytically ! ! D131 D(42,36,37,40) -0.0905 calculate D2E/DX2 analytically ! ! D132 D(35,36,42,41) 173.7393 calculate D2E/DX2 analytically ! ! D133 D(37,36,42,41) -7.7069 calculate D2E/DX2 analytically ! ! D134 D(36,37,38,33) 0.1146 calculate D2E/DX2 analytically ! ! D135 D(36,37,38,39) -177.7464 calculate D2E/DX2 analytically ! ! D136 D(40,37,38,33) -178.4968 calculate D2E/DX2 analytically ! ! D137 D(40,37,38,39) 3.6421 calculate D2E/DX2 analytically ! ! D138 D(36,37,40,41) 7.8641 calculate D2E/DX2 analytically ! ! D139 D(38,37,40,41) -173.3825 calculate D2E/DX2 analytically ! ! D140 D(37,40,41,42) -12.5747 calculate D2E/DX2 analytically ! ! D141 D(37,40,41,43) -131.606 calculate D2E/DX2 analytically ! ! D142 D(37,40,41,44) 106.551 calculate D2E/DX2 analytically ! ! D143 D(40,41,42,36) 12.5157 calculate D2E/DX2 analytically ! ! D144 D(43,41,42,36) 131.6149 calculate D2E/DX2 analytically ! ! D145 D(44,41,42,36) -106.7217 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.397350 -0.567511 0.181096 2 7 0 -0.064130 0.169151 1.385920 3 6 0 0.378993 1.446988 1.580279 4 6 0 1.612926 1.868785 0.790096 5 7 0 2.451992 0.772515 0.339600 6 6 0 1.916566 -0.425709 -0.028628 7 8 0 2.567258 -1.336740 -0.527448 8 6 0 3.856842 1.054569 0.081375 9 1 0 3.966883 1.815155 -0.703205 10 1 0 4.342821 1.419703 0.993620 11 1 0 4.331859 0.130376 -0.246344 12 1 0 2.193447 2.513692 1.455488 13 1 0 1.283323 2.500190 -0.052381 14 8 0 -0.159389 2.254681 2.330324 15 6 0 -1.325364 -0.178026 2.114490 16 6 0 -2.023125 -1.286014 1.393483 17 6 0 -1.439760 -2.177754 0.536563 18 6 0 0.011236 -2.054576 0.196909 19 1 0 0.653923 -2.591767 0.906767 20 1 0 0.245942 -2.463974 -0.788858 21 6 0 -2.461851 -3.105573 0.129240 22 6 0 -3.657793 -2.710748 0.795780 23 7 0 -3.361802 -1.591374 1.553587 24 1 0 -3.993047 -1.130766 2.191236 25 6 0 -4.863449 -3.398180 0.630479 26 6 0 -4.864441 -4.499732 -0.218853 27 6 0 -3.693827 -4.906183 -0.890535 28 6 0 -2.496649 -4.220484 -0.724997 29 1 0 -1.599037 -4.543725 -1.246002 30 1 0 -3.731297 -5.771068 -1.547130 31 1 0 -5.785733 -5.056383 -0.366823 32 1 0 -5.767664 -3.085139 1.146144 33 6 0 -1.058154 -0.515764 3.588679 34 6 0 -0.601984 -1.784706 3.960758 35 6 0 -0.349032 -2.119226 5.301632 36 6 0 -0.578545 -1.135742 6.243955 37 6 0 -1.039479 0.127212 5.882876 38 6 0 -1.288113 0.471952 4.570239 39 1 0 -1.612306 1.468628 4.296351 40 8 0 -1.211129 0.895456 7.012713 41 6 0 -0.661598 0.125841 8.086109 42 8 0 -0.441712 -1.207765 7.609688 43 1 0 -1.371391 0.101400 8.917874 44 1 0 0.296587 0.563891 8.400516 45 1 0 0.001709 -3.105178 5.586704 46 1 0 -0.449513 -2.540165 3.196434 47 1 0 -1.943125 0.727934 2.097530 48 1 0 -0.087422 -0.121380 -0.703911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.485676 0.000000 3 C 2.452806 1.366382 0.000000 4 C 2.789990 2.460950 1.524760 0.000000 5 N 2.458119 2.791004 2.508291 1.452166 0.000000 6 C 1.540166 2.505586 2.908558 2.455038 1.363090 7 O 2.408786 3.585092 4.120699 3.594727 2.283422 8 C 3.822195 4.226088 3.807379 2.490058 1.455966 9 H 4.381855 4.829373 4.268818 2.788179 2.114104 10 H 4.491765 4.597716 4.007100 2.774063 2.102814 11 H 4.018720 4.689403 4.549194 3.389523 2.071128 12 H 3.787328 3.255513 2.108477 1.093461 2.084166 13 H 3.201601 3.052553 2.143042 1.103213 2.122333 14 O 3.590809 2.291377 1.226700 2.379563 3.602653 15 C 2.618674 1.497351 2.414722 3.817984 4.280442 16 C 2.800861 2.440333 3.643400 4.851566 5.037349 17 C 2.468646 2.849865 4.187596 5.075199 4.887599 18 C 1.536456 2.522774 3.782844 4.279023 3.737659 19 H 2.165650 2.892725 4.103747 4.563970 3.856570 20 H 2.135488 3.429162 4.574509 4.809838 4.076143 21 C 3.823542 4.248780 5.558931 6.464114 6.263360 22 C 4.627686 4.642897 5.847892 6.982308 7.047744 23 N 4.130769 3.741952 4.819326 6.107662 6.392335 24 H 4.861430 4.216007 5.112027 6.510564 6.970622 25 C 5.990880 6.027438 7.201456 8.349242 8.425853 26 C 6.580939 6.885982 8.129818 9.139599 9.035411 27 C 6.058894 6.641985 7.940753 8.768485 8.457656 28 C 4.747678 5.444449 6.760463 7.500888 7.110026 29 H 4.672520 5.611965 6.912967 7.455379 6.869307 30 H 6.863636 7.572127 8.875556 9.612008 9.198440 31 H 7.660333 7.944498 9.169999 10.199832 10.116087 32 H 6.728831 6.571012 7.649186 8.896136 9.115633 33 C 3.705777 2.511840 3.154592 4.544536 4.953514 34 C 4.094640 3.276681 4.131930 5.320425 5.383209 35 C 5.402294 4.544298 5.205417 6.333046 6.389809 36 C 6.167132 5.056469 5.416387 6.601084 6.905578 37 C 5.920930 4.601705 4.718709 6.000395 6.582910 38 C 4.815168 3.424867 3.559466 4.965547 5.654824 39 H 5.011975 3.543458 3.367905 4.780802 5.714802 40 O 7.169273 5.788258 5.687180 6.902437 7.613410 41 C 8.005706 6.726915 6.719678 7.838566 8.373830 42 O 7.503194 6.385433 6.638904 7.758449 8.071506 43 H 8.939081 7.644858 7.662555 8.836887 9.415702 44 H 8.297535 7.034949 6.877666 7.832879 8.346716 45 H 5.984720 5.326552 6.075854 7.095335 6.969397 46 H 3.701459 3.281292 4.381297 5.429821 5.249198 47 H 3.290702 2.085485 2.485320 3.956820 4.733852 48 H 1.103302 2.110057 2.809776 3.013966 2.887315 6 7 8 9 10 6 C 0.000000 7 O 1.225642 0.000000 8 C 2.442948 2.784251 0.000000 9 H 3.111323 3.453156 1.098257 0.000000 10 H 3.215159 3.614450 1.096216 1.782394 0.000000 11 H 2.488025 2.311983 1.089575 1.783370 1.788852 12 H 3.304443 4.347137 2.604632 2.879755 2.455594 13 H 2.993735 4.073844 2.954777 2.845055 3.409120 14 O 4.130223 5.338518 4.756906 5.140196 4.770101 15 C 3.894151 4.845097 5.701588 6.318233 5.994782 16 C 4.275943 4.976360 6.463278 7.063537 6.928640 17 C 3.828058 4.230321 6.221664 6.834628 6.825602 18 C 2.516815 2.751950 4.946596 5.606440 5.609634 19 H 2.676012 2.700540 4.922980 5.743578 5.450450 20 H 2.742892 2.593742 5.116253 5.671304 5.919847 21 C 5.135867 5.371400 7.565378 8.138498 8.217593 22 C 6.080668 6.510767 8.435503 8.992577 9.006086 23 N 5.632349 6.288824 7.827978 8.390899 8.291041 24 H 6.352042 7.104314 8.417123 8.967538 8.799198 25 C 7.432269 7.797803 9.806731 10.340810 10.397080 26 C 7.913021 8.082691 10.344137 10.867598 11.012877 27 C 7.231462 7.216228 9.668908 10.193035 10.399740 28 C 5.861887 5.830794 8.297185 8.843454 9.030156 29 H 5.549731 5.306513 7.929025 8.468143 8.711145 30 H 7.923198 7.770123 10.335434 10.840894 11.106484 31 H 8.993494 9.145163 11.424704 11.935021 12.098682 32 H 8.215842 8.679213 10.531003 11.054157 11.069723 33 C 4.684226 5.546180 6.238934 7.007457 6.296895 34 C 4.909702 5.512601 6.556846 7.455609 6.597215 35 C 6.034285 6.564693 7.417103 8.376428 7.286732 36 C 6.787859 7.469162 7.902374 8.810889 7.636502 37 C 6.632481 7.499598 7.647965 8.443299 7.385426 38 C 5.676737 6.642414 6.852729 7.564945 6.737793 39 H 5.894649 6.971935 6.917300 7.499533 6.809843 40 O 7.817189 8.724273 8.587962 9.337723 8.206746 41 C 8.532297 9.314398 9.238755 10.076143 8.776200 42 O 8.032244 8.676607 8.959420 9.883216 8.577161 43 H 9.546120 10.334182 10.311482 11.135497 9.858192 44 H 8.640261 9.406216 9.062245 9.895175 8.483309 45 H 6.509853 6.862381 7.904061 8.916011 7.772787 46 H 4.524409 4.941299 6.416416 7.326701 6.595408 47 H 4.555069 5.612213 6.149080 6.629809 6.419523 48 H 2.136490 2.924989 4.190077 4.493056 4.988346 11 12 13 14 15 11 H 0.000000 12 H 3.626187 0.000000 13 H 3.866162 1.761300 0.000000 14 O 5.596713 2.523542 2.796244 0.000000 15 C 6.137819 4.479025 4.321276 2.706316 0.000000 16 C 6.714239 5.676363 5.230532 4.109465 1.494777 17 C 6.265141 6.004522 5.444741 4.950092 2.549873 18 C 4.861920 5.216814 4.735636 4.811473 2.997509 19 H 4.718786 5.360685 5.219592 5.116254 3.346986 20 H 4.870287 5.797157 5.124596 5.670917 4.015469 21 C 7.534382 7.416662 6.744175 6.235257 3.715286 22 C 8.543567 7.871912 7.231036 6.264913 3.686991 23 N 8.086816 6.908110 6.395094 5.064673 2.541504 24 H 8.765634 7.217764 6.786586 5.116399 2.833750 25 C 9.888034 9.242871 8.546337 7.548013 5.008965 26 C 10.296144 10.089862 9.317812 8.617303 6.053651 27 C 9.497028 9.757990 8.962638 8.610700 6.082373 28 C 8.110957 8.491211 7.740030 7.531636 5.077014 29 H 7.617221 8.455065 7.703861 7.815435 5.516080 30 H 10.076387 10.618643 9.787461 9.602387 7.104794 31 H 11.370253 11.148730 10.352402 9.611556 7.060465 32 H 10.690132 9.737654 9.074623 7.833818 5.396576 33 C 6.646588 4.929606 5.275965 3.172791 1.535805 34 C 6.760921 5.706754 6.166037 4.378454 2.552137 35 C 7.599439 6.536127 7.257344 5.291096 3.857376 36 C 8.236450 6.628102 7.505359 5.194918 4.304351 37 C 8.149762 5.979036 6.801009 4.233357 3.791521 38 C 7.409468 5.098200 5.665214 3.077233 2.540583 39 H 7.600005 4.862758 5.325435 2.567900 2.748512 40 O 9.165368 6.715101 7.662443 4.987827 5.015775 41 C 9.714134 7.603831 8.698004 6.157372 6.016074 42 O 9.289501 7.659470 8.685159 6.319804 5.660247 43 H 10.794016 8.614780 9.657494 7.035722 6.809275 44 H 9.551939 7.458768 8.727794 6.317747 6.534163 45 H 7.952575 7.310429 8.053693 6.273600 4.731343 46 H 6.468850 5.963020 6.242011 4.881073 2.741791 47 H 6.725045 4.551086 4.262978 2.359420 1.096668 48 H 4.450032 4.099875 3.029201 3.854533 3.078814 16 17 18 19 20 16 C 0.000000 17 C 1.367415 0.000000 18 C 2.482156 1.495302 0.000000 19 H 3.018023 2.166095 1.097961 0.000000 20 H 3.361378 2.163390 1.092899 1.748692 0.000000 21 C 2.258669 1.439246 2.687998 3.252167 2.930306 22 C 2.249278 2.295854 3.775047 4.314784 4.220322 23 N 1.382366 2.252205 3.665040 4.188700 4.389112 24 H 2.130987 3.217670 4.567828 5.037729 5.350461 25 C 3.620893 3.635919 5.075019 5.582834 5.384528 26 C 4.582650 4.206028 5.470272 5.946401 5.530391 27 C 4.594954 3.815986 4.800176 5.243067 4.636432 28 C 3.650109 2.623223 3.439558 3.904034 3.257486 29 H 4.214192 2.966602 3.297095 3.677008 2.817497 30 H 5.628567 4.743925 5.555226 5.946404 5.227837 31 H 5.609953 5.290566 6.552365 7.011814 6.578739 32 H 4.161683 4.463820 5.946327 6.444959 6.347719 33 C 2.518599 3.496175 3.875002 3.799163 4.965784 34 C 2.976447 3.547036 3.823014 3.399340 4.872293 35 C 4.332489 4.888659 5.117828 4.532554 6.129185 36 C 5.063248 5.865305 6.144825 5.667853 7.204473 37 C 4.808266 5.835765 6.180164 5.917949 7.271767 38 C 3.704385 4.828507 5.215138 5.155473 6.300230 39 H 4.022868 5.240408 5.643959 5.754292 6.691621 40 O 6.082261 7.171988 7.526756 7.274731 8.618198 41 C 6.974119 7.931439 8.212576 7.788384 9.289553 42 O 6.414686 7.208749 7.474727 6.931451 8.519771 43 H 7.678941 8.685942 9.089286 8.690965 10.169442 44 H 7.609319 8.507248 8.616088 8.138927 9.675491 45 H 4.999241 5.333092 5.491243 4.752976 6.412377 46 H 2.701811 2.861266 3.073310 2.542205 4.046234 47 H 2.134964 3.336617 3.895414 4.379838 4.828201 48 H 3.082593 2.756134 2.135055 3.040837 2.367720 21 22 23 24 25 21 C 0.000000 22 C 1.424935 0.000000 23 N 2.265277 1.383792 0.000000 24 H 3.239792 2.134487 1.008576 0.000000 25 C 2.470736 1.397675 2.524207 2.886993 0.000000 26 C 2.799516 2.384522 3.722635 4.232940 1.390964 27 C 2.408299 2.768554 4.131819 4.882685 2.440404 28 C 1.404977 2.437278 3.585061 4.504440 2.848726 29 H 2.168876 3.430329 4.434121 5.403164 3.935714 30 H 3.395081 3.854892 5.217357 5.964586 3.413846 31 H 3.885863 3.373689 4.644319 5.016757 2.143561 32 H 3.458745 2.171286 2.861034 2.839199 1.086973 33 C 4.543698 4.401858 3.256582 3.308274 5.616008 34 C 4.459184 4.495843 3.667212 3.880484 5.643948 35 C 5.673669 5.621432 4.837691 4.891877 6.620828 36 C 6.694536 6.453295 5.472995 5.299376 7.415534 37 C 6.751176 6.386559 5.204754 4.892268 7.391808 38 C 5.822269 5.476449 4.202105 3.942719 6.578956 39 H 6.245787 5.822816 4.466218 4.105641 6.906111 40 O 8.059451 7.592175 6.372737 5.923790 8.515144 41 C 8.774663 8.376891 7.274185 6.886737 9.255307 42 O 7.977452 7.683194 6.734273 6.479007 8.547458 43 H 9.418804 8.894055 7.814086 7.323863 9.649997 44 H 9.459808 9.175641 8.056638 7.734856 10.133976 45 H 5.987741 6.041563 5.465422 5.602284 6.951244 46 H 3.711720 4.010648 3.475713 3.943788 5.177176 47 H 4.340394 4.056990 2.772672 2.768705 5.263587 48 H 3.903519 4.658482 4.240136 4.965345 5.943775 26 27 28 29 30 26 C 0.000000 27 C 1.409502 0.000000 28 C 2.437334 1.389540 0.000000 29 H 3.423425 2.155431 1.087033 0.000000 30 H 2.159776 1.086530 2.145826 2.478626 0.000000 31 H 1.086524 2.161690 3.412490 4.308620 2.474794 32 H 2.163354 3.430024 3.935698 5.022678 4.314479 33 C 6.697545 6.803374 5.865324 6.315945 7.819236 34 C 6.558129 6.545086 5.610622 5.976342 7.484686 35 C 7.518742 7.569525 6.734078 7.093111 8.466475 36 C 8.453000 8.649980 7.858820 8.291877 9.598286 37 C 8.559792 8.846453 8.042997 8.541175 9.861064 38 C 7.774520 8.033171 7.177677 7.686505 9.075607 39 H 8.159949 8.477896 7.639502 8.177178 9.541991 40 O 9.733976 10.113562 9.364698 9.896542 11.138434 41 C 10.393854 10.728271 9.994676 10.477210 11.704524 42 O 9.575156 9.823865 9.097594 9.533692 10.746740 43 H 10.809791 11.254975 10.626846 11.177361 12.229936 44 H 11.250334 11.496467 10.675552 11.078649 12.462392 45 H 7.702511 7.671716 6.879191 7.163636 8.481385 46 H 5.915714 5.729479 4.732004 5.007085 6.611372 47 H 6.420919 6.613377 5.723626 6.252039 7.662776 48 H 6.498089 5.994609 4.754733 4.704889 6.775532 31 32 33 34 35 31 H 0.000000 32 H 2.484995 0.000000 33 C 7.655927 5.894671 0.000000 34 C 7.503538 6.024735 1.398838 0.000000 35 C 8.385463 6.896567 2.451154 1.404931 0.000000 36 C 9.283782 7.530922 2.768554 2.373750 1.381264 37 C 9.405069 7.423716 2.382669 2.746155 2.420960 38 C 8.669812 6.666611 1.411355 2.436132 2.851493 39 H 9.040932 6.922976 2.178462 3.423091 3.934355 40 O 10.526582 8.427561 3.706610 4.107159 3.572019 41 C 11.160836 9.194858 4.560240 4.546676 3.590451 42 O 10.343845 8.582989 4.126425 3.697733 2.483238 43 H 11.501944 9.480560 5.373949 5.359326 4.365044 44 H 12.060196 10.134914 5.114173 5.102430 4.149582 45 H 8.529136 7.280429 3.438093 2.179861 1.084614 46 H 6.892271 5.725681 2.150000 1.085430 2.149219 47 H 7.368649 5.483772 2.133889 3.403474 4.573152 48 H 7.545770 6.668713 4.418618 4.979013 6.334538 36 37 38 39 40 36 C 0.000000 37 C 1.392082 0.000000 38 C 2.426827 1.379739 0.000000 39 H 3.412414 2.155131 1.083272 0.000000 40 O 2.262060 1.377024 2.480114 2.805012 0.000000 41 C 2.234283 2.235403 3.587987 4.131487 1.430549 42 O 1.374458 2.263044 3.574366 4.417191 2.317741 43 H 3.051060 3.053202 4.364192 4.825539 2.070228 44 H 2.881903 2.883448 4.146173 4.615907 2.075848 45 H 2.155772 3.408833 3.936077 5.018940 4.416962 46 H 3.358041 3.831440 3.415178 4.316518 5.191102 47 H 4.746389 3.937803 2.570770 2.343690 4.972214 48 H 7.038677 6.659878 5.441540 5.464065 7.864030 41 42 43 44 45 41 C 0.000000 42 O 1.433120 0.000000 43 H 1.093726 2.071127 0.000000 44 H 1.099481 2.075876 1.806574 0.000000 45 H 4.138416 2.808783 4.823302 4.633202 0.000000 46 H 5.573284 4.610007 6.368878 6.105269 2.497245 47 H 6.153690 6.032003 6.872883 6.691103 5.536196 48 H 8.812221 8.391762 9.709632 9.138252 6.962961 46 47 48 46 H 0.000000 47 H 3.757518 0.000000 48 H 4.603729 3.465983 0.000000 Stoichiometry C22H19N3O4 Framework group C1[X(C22H19N3O4)] Deg. of freedom 138 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 1.087541 2.117227 -0.052677 2 7 0 -0.091825 1.436612 -0.646893 3 6 0 -1.003130 2.188420 -1.333412 4 6 0 -0.967201 3.693344 -1.090914 5 7 0 -0.357658 4.093697 0.164856 6 6 0 0.688287 3.401265 0.698291 7 8 0 1.311780 3.766980 1.688094 8 6 0 -0.745990 5.378615 0.728788 9 1 0 -0.503131 6.199110 0.040330 10 1 0 -1.824237 5.394428 0.925822 11 1 0 -0.197655 5.518003 1.659956 12 1 0 -2.008073 4.028022 -1.106192 13 1 0 -0.470263 4.169487 -1.953132 14 8 0 -1.819738 1.726370 -2.123636 15 6 0 -0.103843 -0.023981 -0.976411 16 6 0 1.240838 -0.607379 -0.683428 17 6 0 2.169591 -0.089783 0.176419 18 6 0 1.907750 1.206639 0.874028 19 1 0 1.370635 1.070399 1.821902 20 1 0 2.828312 1.739481 1.125173 21 6 0 3.280343 -1.004660 0.202107 22 6 0 2.945406 -2.074914 -0.676991 23 7 0 1.698351 -1.800662 -1.210395 24 1 0 1.168787 -2.414648 -1.810234 25 6 0 3.805515 -3.154517 -0.896457 26 6 0 5.021089 -3.156088 -0.220324 27 6 0 5.374122 -2.106440 0.651631 28 6 0 4.517451 -1.033892 0.867441 29 1 0 4.798511 -0.230640 1.543778 30 1 0 6.332314 -2.140059 1.162791 31 1 0 5.710870 -3.982440 -0.368237 32 1 0 3.535834 -3.963971 -1.569932 33 6 0 -1.234703 -0.764128 -0.247002 34 6 0 -1.087478 -1.159544 1.086684 35 6 0 -2.106392 -1.836890 1.777225 36 6 0 -3.265499 -2.103353 1.074828 37 6 0 -3.417280 -1.719851 -0.254751 38 6 0 -2.427676 -1.050315 -0.944739 39 1 0 -2.569579 -0.724683 -1.968119 40 8 0 -4.646431 -2.134754 -0.716528 41 6 0 -5.339019 -2.632046 0.432163 42 8 0 -4.390730 -2.769739 1.497819 43 1 0 -5.770883 -3.610265 0.202341 44 1 0 -6.120539 -1.917858 0.728845 45 1 0 -1.987489 -2.144656 2.810438 46 1 0 -0.156201 -0.950469 1.603569 47 1 0 -0.315095 -0.089551 -2.050541 48 1 0 1.758422 2.425563 -0.872507 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1802839 0.1386898 0.0900279 Standard basis: 6-31G(d) (6D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 888 primitive gaussians, 473 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2718.2359800521 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 473 RedAO= T EigKep= 3.45D-04 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-13362/179473/Gau-10091.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1314.94027098 A.U. after 1 cycles NFock= 1 Conv=0.44D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 473 NBasis= 473 NAE= 102 NBE= 102 NFC= 0 NFV= 0 NROrb= 473 NOA= 102 NOB= 102 NVA= 371 NVB= 371 **** Warning!!: The largest alpha MO coefficient is 0.10049241D+02 PrsmSu: requested number of processors reduced to: 7 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 1 centers at a time, making 49 passes. Estimated number of processors is: 11 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 3.78D-14 1.00D-09 XBig12= 3.62D+02 9.09D+00. AX will form 12 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 147 vectors produced by pass 1 Test12= 3.78D-14 1.00D-09 XBig12= 5.70D+01 1.18D+00. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 146 vectors produced by pass 2 Test12= 3.78D-14 1.00D-09 XBig12= 5.06D-01 5.66D-02. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 144 vectors produced by pass 3 Test12= 3.78D-14 1.00D-09 XBig12= 2.35D-03 3.06D-03. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 144 vectors produced by pass 4 Test12= 3.78D-14 1.00D-09 XBig12= 3.58D-06 1.18D-04. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 125 vectors produced by pass 5 Test12= 3.78D-14 1.00D-09 XBig12= 3.49D-09 3.55D-06. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 23 vectors produced by pass 6 Test12= 3.78D-14 1.00D-09 XBig12= 3.56D-12 1.81D-07. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 4 vectors produced by pass 7 Test12= 3.78D-14 1.00D-09 XBig12= 4.72D-15 7.21D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 880 with 147 vectors. Isotropic polarizability for W= 0.000000 255.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19281 -19.19116 -19.12295 -19.11920 -14.38022 Alpha occ. eigenvalues -- -14.37801 -14.37788 -10.30618 -10.29684 -10.29375 Alpha occ. eigenvalues -- -10.24922 -10.24876 -10.24860 -10.24688 -10.24380 Alpha occ. eigenvalues -- -10.22367 -10.22319 -10.21914 -10.19986 -10.19665 Alpha occ. eigenvalues -- -10.19574 -10.19235 -10.19042 -10.18772 -10.18427 Alpha occ. eigenvalues -- -10.18302 -10.18260 -10.18075 -10.17789 -1.12508 Alpha occ. eigenvalues -- -1.04931 -1.03814 -1.03376 -0.98315 -0.95696 Alpha occ. eigenvalues -- -0.93788 -0.86196 -0.83718 -0.81178 -0.79977 Alpha occ. eigenvalues -- -0.76229 -0.75616 -0.75168 -0.73800 -0.73138 Alpha occ. eigenvalues -- -0.71450 -0.68690 -0.66525 -0.65244 -0.62358 Alpha occ. eigenvalues -- -0.61840 -0.61389 -0.58722 -0.58513 -0.56139 Alpha occ. eigenvalues -- -0.54497 -0.53202 -0.52464 -0.52164 -0.51718 Alpha occ. eigenvalues -- -0.51710 -0.50277 -0.49554 -0.49030 -0.48346 Alpha occ. eigenvalues -- -0.46728 -0.45899 -0.44626 -0.44360 -0.44012 Alpha occ. eigenvalues -- -0.43635 -0.42898 -0.42725 -0.42433 -0.42148 Alpha occ. eigenvalues -- -0.41663 -0.41316 -0.40266 -0.40060 -0.39306 Alpha occ. eigenvalues -- -0.39241 -0.38676 -0.38109 -0.37376 -0.36927 Alpha occ. eigenvalues -- -0.36700 -0.36204 -0.35798 -0.34948 -0.34342 Alpha occ. eigenvalues -- -0.33206 -0.32867 -0.31233 -0.27358 -0.27009 Alpha occ. eigenvalues -- -0.26854 -0.25175 -0.24325 -0.24175 -0.22033 Alpha occ. eigenvalues -- -0.20712 -0.19875 Alpha virt. eigenvalues -- -0.01267 0.00111 0.00414 0.01125 0.01675 Alpha virt. eigenvalues -- 0.02784 0.06414 0.07910 0.08169 0.09585 Alpha virt. eigenvalues -- 0.10401 0.10896 0.10991 0.11203 0.12132 Alpha virt. eigenvalues -- 0.12658 0.13297 0.14024 0.14285 0.14999 Alpha virt. eigenvalues -- 0.15348 0.15640 0.15715 0.15903 0.16481 Alpha virt. eigenvalues -- 0.17350 0.17444 0.17693 0.18038 0.18573 Alpha virt. eigenvalues -- 0.18982 0.20052 0.20400 0.21362 0.21664 Alpha virt. eigenvalues -- 0.22648 0.23862 0.25085 0.25394 0.26182 Alpha virt. eigenvalues -- 0.27063 0.27708 0.28737 0.30533 0.31727 Alpha virt. eigenvalues -- 0.32168 0.32656 0.32961 0.34122 0.34577 Alpha virt. eigenvalues -- 0.35245 0.35920 0.38161 0.39997 0.40354 Alpha virt. eigenvalues -- 0.42717 0.43590 0.45617 0.46543 0.48854 Alpha virt. eigenvalues -- 0.49007 0.49305 0.49960 0.50302 0.50698 Alpha virt. eigenvalues -- 0.51401 0.51717 0.52208 0.52569 0.52881 Alpha virt. eigenvalues -- 0.53788 0.54094 0.54620 0.55805 0.56072 Alpha virt. eigenvalues -- 0.56851 0.57267 0.57536 0.57948 0.59039 Alpha virt. eigenvalues -- 0.59362 0.59654 0.59822 0.60330 0.60479 Alpha virt. eigenvalues -- 0.60827 0.61669 0.61829 0.62355 0.62556 Alpha virt. eigenvalues -- 0.63719 0.64399 0.64866 0.65115 0.65347 Alpha virt. eigenvalues -- 0.66715 0.67360 0.67925 0.68201 0.69271 Alpha virt. eigenvalues -- 0.69686 0.69977 0.71458 0.73216 0.74806 Alpha virt. eigenvalues -- 0.75105 0.75734 0.77119 0.77304 0.78447 Alpha virt. eigenvalues -- 0.79487 0.79563 0.80230 0.80661 0.81204 Alpha virt. eigenvalues -- 0.81611 0.82471 0.82943 0.83229 0.84013 Alpha virt. eigenvalues -- 0.84202 0.84587 0.85190 0.85483 0.86243 Alpha virt. eigenvalues -- 0.86527 0.87075 0.88026 0.88374 0.88638 Alpha virt. eigenvalues -- 0.88720 0.90139 0.90399 0.91468 0.91701 Alpha virt. eigenvalues -- 0.92194 0.93551 0.94117 0.94769 0.95119 Alpha virt. eigenvalues -- 0.95459 0.96782 0.97022 0.97573 0.98508 Alpha virt. eigenvalues -- 0.98831 0.99106 1.00106 1.02273 1.02835 Alpha virt. eigenvalues -- 1.04450 1.04800 1.05250 1.06800 1.07296 Alpha virt. eigenvalues -- 1.08399 1.08719 1.10594 1.11624 1.13874 Alpha virt. eigenvalues -- 1.15028 1.15652 1.15934 1.16846 1.18024 Alpha virt. eigenvalues -- 1.19062 1.20216 1.21463 1.22772 1.24570 Alpha virt. eigenvalues -- 1.24953 1.26361 1.27750 1.28140 1.29107 Alpha virt. eigenvalues -- 1.30163 1.31361 1.32744 1.33126 1.34202 Alpha virt. eigenvalues -- 1.35585 1.36420 1.36641 1.37651 1.39245 Alpha virt. eigenvalues -- 1.40134 1.40871 1.42518 1.44035 1.44172 Alpha virt. eigenvalues -- 1.45606 1.46265 1.46779 1.48343 1.48818 Alpha virt. eigenvalues -- 1.49348 1.50597 1.51409 1.52732 1.54435 Alpha virt. eigenvalues -- 1.55307 1.57076 1.59253 1.59432 1.61112 Alpha virt. eigenvalues -- 1.63180 1.64305 1.65492 1.69462 1.69829 Alpha virt. eigenvalues -- 1.73024 1.73266 1.75247 1.75712 1.75995 Alpha virt. eigenvalues -- 1.76775 1.77216 1.77866 1.80088 1.80246 Alpha virt. eigenvalues -- 1.80873 1.81423 1.82893 1.83168 1.83754 Alpha virt. eigenvalues -- 1.84100 1.84840 1.85903 1.86641 1.87333 Alpha virt. eigenvalues -- 1.88720 1.89403 1.90042 1.90505 1.91121 Alpha virt. eigenvalues -- 1.91883 1.92104 1.93280 1.93552 1.94540 Alpha virt. eigenvalues -- 1.95736 1.95929 1.96294 1.96700 1.96861 Alpha virt. eigenvalues -- 1.98647 2.00015 2.00234 2.01325 2.01710 Alpha virt. eigenvalues -- 2.03215 2.04370 2.04795 2.06060 2.06663 Alpha virt. eigenvalues -- 2.07274 2.07834 2.08715 2.09569 2.09762 Alpha virt. eigenvalues -- 2.10847 2.12717 2.14018 2.14563 2.16633 Alpha virt. eigenvalues -- 2.17177 2.17727 2.18432 2.20546 2.22069 Alpha virt. eigenvalues -- 2.22646 2.25183 2.25646 2.26195 2.26560 Alpha virt. eigenvalues -- 2.27597 2.28762 2.28860 2.29977 2.30452 Alpha virt. eigenvalues -- 2.31945 2.33681 2.35160 2.36950 2.37591 Alpha virt. eigenvalues -- 2.38222 2.40280 2.41764 2.42544 2.44946 Alpha virt. eigenvalues -- 2.45667 2.46331 2.47504 2.50198 2.50847 Alpha virt. eigenvalues -- 2.51560 2.54315 2.54861 2.55607 2.56332 Alpha virt. eigenvalues -- 2.58041 2.58444 2.59973 2.61638 2.62692 Alpha virt. eigenvalues -- 2.64079 2.65442 2.66529 2.67340 2.67713 Alpha virt. eigenvalues -- 2.68176 2.68541 2.69504 2.71431 2.72967 Alpha virt. eigenvalues -- 2.73444 2.75270 2.75778 2.77019 2.78031 Alpha virt. eigenvalues -- 2.79842 2.81654 2.85375 2.86352 2.87283 Alpha virt. eigenvalues -- 2.89072 2.91811 2.94710 2.97642 2.99255 Alpha virt. eigenvalues -- 3.01059 3.01778 3.05522 3.06537 3.09364 Alpha virt. eigenvalues -- 3.17396 3.21407 3.22747 3.24411 3.29098 Alpha virt. eigenvalues -- 3.45212 3.45876 3.95560 3.97653 4.02022 Alpha virt. eigenvalues -- 4.06591 4.09831 4.10582 4.12399 4.13056 Alpha virt. eigenvalues -- 4.13734 4.16339 4.21416 4.23769 4.25923 Alpha virt. eigenvalues -- 4.28750 4.29780 4.31428 4.35702 4.36269 Alpha virt. eigenvalues -- 4.38399 4.41866 4.47041 4.48928 4.53171 Alpha virt. eigenvalues -- 4.56863 4.60591 4.65250 4.76337 4.84701 Alpha virt. eigenvalues -- 4.92885 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.205386 0.211555 -0.026888 0.006945 -0.116079 0.283783 2 N 0.211555 7.192437 0.297433 -0.126710 0.010616 -0.027861 3 C -0.026888 0.297433 4.340660 0.341404 -0.020919 -0.008127 4 C 0.006945 -0.126710 0.341404 5.217341 0.207956 -0.030046 5 N -0.116079 0.010616 -0.020919 0.207956 7.045607 0.312653 6 C 0.283783 -0.027861 -0.008127 -0.030046 0.312653 4.368811 7 O -0.084446 0.001650 0.000060 0.002719 -0.087884 0.561144 8 C 0.006664 -0.000306 0.002206 -0.042432 0.281801 -0.027819 9 H -0.000263 0.000003 0.000081 -0.002042 -0.044498 0.000008 10 H -0.000069 0.000003 -0.000065 -0.000737 -0.042977 0.002119 11 H 0.001213 -0.000028 -0.000136 0.003895 -0.036762 -0.001411 12 H 0.000322 0.003204 -0.018592 0.366151 -0.038670 0.001676 13 H -0.001517 0.000205 -0.027318 0.346658 -0.041486 -0.001505 14 O 0.001199 -0.090404 0.544707 -0.070736 0.002221 0.000181 15 C -0.026721 0.213688 -0.021628 0.006761 -0.000158 0.001496 16 C -0.007812 -0.018242 0.006116 0.000069 -0.000087 0.000687 17 C -0.026135 -0.015022 0.000068 -0.000104 0.000064 0.005527 18 C 0.344980 -0.038588 0.001422 0.000225 0.003421 -0.027431 19 H -0.040698 -0.001954 0.000062 -0.000022 0.000067 -0.001344 20 H -0.019789 0.003947 -0.000034 -0.000020 0.000156 -0.006116 21 C 0.002542 0.000079 0.000011 0.000000 0.000001 -0.000068 22 C -0.000149 0.000001 0.000001 0.000000 0.000000 0.000001 23 N -0.000352 0.002821 -0.000057 0.000001 0.000000 0.000001 24 H -0.000004 0.000006 -0.000006 0.000000 0.000000 0.000000 25 C 0.000004 0.000001 0.000000 0.000000 0.000000 0.000000 26 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000009 0.000006 0.000000 0.000000 0.000000 -0.000002 29 H -0.000035 0.000000 0.000000 0.000000 0.000000 0.000001 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 C 0.004083 -0.059920 -0.004947 -0.000540 0.000026 0.000058 34 C 0.000348 -0.000821 -0.000187 -0.000026 0.000004 -0.000042 35 C -0.000006 0.000057 -0.000014 -0.000001 0.000000 -0.000001 36 C 0.000000 0.000005 -0.000001 0.000000 0.000000 0.000000 37 C 0.000005 -0.000097 -0.000062 0.000002 0.000000 0.000000 38 C -0.000103 -0.003111 0.003327 0.000046 -0.000002 -0.000002 39 H -0.000019 -0.000203 -0.000111 0.000085 -0.000001 0.000000 40 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 41 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 44 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 0.000000 0.000002 0.000000 0.000000 0.000000 0.000000 46 H -0.000562 0.001042 0.000059 0.000002 0.000001 -0.000047 47 H 0.000595 -0.049529 -0.004849 0.000519 -0.000010 -0.000125 48 H 0.356992 -0.051216 -0.002506 -0.001223 -0.001948 -0.034047 7 8 9 10 11 12 1 C -0.084446 0.006664 -0.000263 -0.000069 0.001213 0.000322 2 N 0.001650 -0.000306 0.000003 0.000003 -0.000028 0.003204 3 C 0.000060 0.002206 0.000081 -0.000065 -0.000136 -0.018592 4 C 0.002719 -0.042432 -0.002042 -0.000737 0.003895 0.366151 5 N -0.087884 0.281801 -0.044498 -0.042977 -0.036762 -0.038670 6 C 0.561144 -0.027819 0.000008 0.002119 -0.001411 0.001676 7 O 8.099471 -0.009643 0.000665 0.000459 0.022211 -0.000064 8 C -0.009643 4.991747 0.379019 0.376770 0.371392 -0.002902 9 H 0.000665 0.379019 0.573656 -0.041779 -0.025470 -0.002016 10 H 0.000459 0.376770 -0.041779 0.561255 -0.021867 0.006032 11 H 0.022211 0.371392 -0.025470 -0.021867 0.478930 0.000118 12 H -0.000064 -0.002902 -0.002016 0.006032 0.000118 0.527658 13 H 0.000057 -0.000034 0.004371 -0.000898 -0.000213 -0.037077 14 O 0.000000 -0.000056 0.000003 -0.000008 0.000001 0.002045 15 C -0.000049 0.000012 0.000000 -0.000001 0.000000 -0.000124 16 C -0.000008 0.000001 0.000000 0.000000 0.000000 0.000000 17 C 0.001528 0.000000 0.000000 0.000000 0.000000 0.000001 18 C 0.003252 -0.000120 -0.000004 0.000006 -0.000012 0.000016 19 H 0.003287 -0.000008 0.000000 0.000000 -0.000007 0.000001 20 H 0.007524 0.000000 0.000000 0.000000 -0.000006 0.000000 21 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 C -0.000001 0.000000 0.000000 0.000000 0.000000 0.000032 34 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 35 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000009 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000002 40 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 41 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 44 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 46 H -0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 47 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.000028 48 H 0.001384 -0.000219 0.000050 -0.000006 -0.000044 -0.000117 13 14 15 16 17 18 1 C -0.001517 0.001199 -0.026721 -0.007812 -0.026135 0.344980 2 N 0.000205 -0.090404 0.213688 -0.018242 -0.015022 -0.038588 3 C -0.027318 0.544707 -0.021628 0.006116 0.000068 0.001422 4 C 0.346658 -0.070736 0.006761 0.000069 -0.000104 0.000225 5 N -0.041486 0.002221 -0.000158 -0.000087 0.000064 0.003421 6 C -0.001505 0.000181 0.001496 0.000687 0.005527 -0.027431 7 O 0.000057 0.000000 -0.000049 -0.000008 0.001528 0.003252 8 C -0.000034 -0.000056 0.000012 0.000001 0.000000 -0.000120 9 H 0.004371 0.000003 0.000000 0.000000 0.000000 -0.000004 10 H -0.000898 -0.000008 -0.000001 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0.000000 0.000000 0.000000 31 H 0.601161 -0.005415 0.000000 0.000000 0.000000 0.000000 32 H -0.005415 0.608628 0.000000 0.000000 0.000000 0.000000 33 C 0.000000 0.000000 4.764973 0.536091 -0.019269 -0.037371 34 C 0.000000 0.000000 0.536091 5.023180 0.486930 -0.010985 35 C 0.000000 0.000000 -0.019269 0.486930 4.999719 0.518906 36 C 0.000000 0.000000 -0.037371 -0.010985 0.518906 4.685648 37 C 0.000000 0.000000 0.003101 -0.043866 -0.031084 0.443656 38 C 0.000000 0.000000 0.493543 -0.062646 -0.045579 -0.037645 39 H 0.000000 0.000000 -0.036313 0.005420 -0.000022 0.005202 40 O 0.000000 0.000000 0.002215 0.000146 0.006974 -0.044112 41 C 0.000000 0.000000 -0.000079 -0.000096 0.005384 -0.057071 42 O 0.000000 0.000000 -0.000085 0.003106 -0.053859 0.225886 43 H 0.000000 0.000000 0.000003 0.000005 -0.000133 0.003002 44 H 0.000000 0.000000 -0.000009 -0.000006 0.000181 0.004028 45 H 0.000000 0.000000 0.003373 -0.038962 0.352126 -0.037205 46 H 0.000000 0.000000 -0.037657 0.351582 -0.040792 0.003660 47 H 0.000000 0.000000 -0.050247 0.007069 -0.000075 -0.000045 48 H 0.000000 0.000000 -0.000134 0.000010 0.000000 0.000000 37 38 39 40 41 42 1 C 0.000005 -0.000103 -0.000019 0.000000 0.000000 0.000000 2 N -0.000097 -0.003111 -0.000203 0.000000 0.000000 0.000000 3 C -0.000062 0.003327 -0.000111 0.000000 0.000000 0.000000 4 C 0.000002 0.000046 0.000085 0.000000 0.000000 0.000000 5 N 0.000000 -0.000002 -0.000001 0.000000 0.000000 0.000000 6 C 0.000000 -0.000002 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000009 -0.000002 0.000000 0.000000 0.000000 13 H 0.000000 -0.000001 -0.000001 0.000000 0.000000 0.000000 14 O -0.000105 -0.000271 0.009943 0.000000 0.000000 0.000000 15 C 0.004779 -0.036721 -0.010100 -0.000037 0.000002 0.000000 16 C -0.000241 0.004606 0.000352 0.000000 0.000000 0.000000 17 C 0.000005 -0.000240 -0.000001 0.000000 0.000000 0.000000 18 C -0.000001 0.000024 0.000001 0.000000 0.000000 0.000000 19 H 0.000000 -0.000002 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000003 0.000000 0.000000 0.000000 0.000000 22 C -0.000001 0.000008 0.000000 0.000000 0.000000 0.000000 23 N -0.000010 0.000426 0.000001 0.000000 0.000000 0.000000 24 H 0.000005 0.000193 0.000002 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 C 0.003101 0.493543 -0.036313 0.002215 -0.000079 -0.000085 34 C -0.043866 -0.062646 0.005420 0.000146 -0.000096 0.003106 35 C -0.031084 -0.045579 -0.000022 0.006974 0.005384 -0.053859 36 C 0.443656 -0.037645 0.005202 -0.044112 -0.057071 0.225886 37 C 4.727389 0.475449 -0.039162 0.218607 -0.056342 -0.043993 38 C 0.475449 5.136817 0.346860 -0.049082 0.005304 0.007395 39 H -0.039162 0.346860 0.544738 -0.001262 -0.000251 -0.000037 40 O 0.218607 -0.049082 -0.001262 8.263555 0.264207 -0.049604 41 C -0.056342 0.005304 -0.000251 0.264207 4.656631 0.261255 42 O -0.043993 0.007395 -0.000037 -0.049604 0.261255 8.261724 43 H 0.003243 -0.000113 0.000002 -0.033877 0.369653 -0.033453 44 H 0.003880 0.000167 0.000003 -0.046292 0.359981 -0.046221 45 H 0.005676 0.000233 0.000014 -0.000047 -0.000268 -0.001582 46 H 0.000284 0.006280 -0.000127 0.000001 0.000003 -0.000041 47 H 0.000498 -0.010489 0.006034 0.000000 0.000000 0.000000 48 H 0.000000 -0.000003 0.000001 0.000000 0.000000 0.000000 43 44 45 46 47 48 1 C 0.000000 0.000000 0.000000 -0.000562 0.000595 0.356992 2 N 0.000000 0.000000 0.000002 0.001042 -0.049529 -0.051216 3 C 0.000000 0.000000 0.000000 0.000059 -0.004849 -0.002506 4 C 0.000000 0.000000 0.000000 0.000002 0.000519 -0.001223 5 N 0.000000 0.000000 0.000000 0.000001 -0.000010 -0.001948 6 C 0.000000 0.000000 0.000000 -0.000047 -0.000125 -0.034047 7 O 0.000000 0.000000 0.000000 -0.000003 0.000001 0.001384 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000219 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000050 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000006 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000044 12 H 0.000000 0.000000 0.000000 0.000000 -0.000028 -0.000117 13 H 0.000000 0.000000 0.000000 0.000000 0.000001 0.002407 14 O 0.000000 0.000000 0.000000 -0.000002 0.012917 0.000256 15 C 0.000000 0.000000 -0.000127 -0.011066 0.364270 0.000367 16 C 0.000000 0.000000 0.000004 0.006760 -0.046441 -0.000062 17 C 0.000000 0.000000 0.000004 0.003243 0.004118 0.001011 18 C 0.000000 0.000000 0.000000 0.001776 -0.000146 -0.048228 19 H 0.000000 0.000000 -0.000004 0.001535 -0.000027 0.006184 20 H 0.000000 0.000000 0.000000 0.000046 0.000031 -0.003302 21 C 0.000000 0.000000 0.000000 -0.000030 -0.000129 0.000022 22 C 0.000000 0.000000 0.000000 0.000124 -0.000024 0.000029 23 N 0.000000 0.000000 0.000000 -0.000527 -0.003697 -0.000183 24 H 0.000000 0.000000 0.000000 -0.000031 0.001892 0.000002 25 C 0.000000 0.000000 0.000000 0.000004 0.000000 0.000001 26 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 -0.000034 0.000003 -0.000024 29 H 0.000000 0.000000 0.000000 -0.000001 0.000000 -0.000004 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 C 0.000003 -0.000009 0.003373 -0.037657 -0.050247 -0.000134 34 C 0.000005 -0.000006 -0.038962 0.351582 0.007069 0.000010 35 C -0.000133 0.000181 0.352126 -0.040792 -0.000075 0.000000 36 C 0.003002 0.004028 -0.037205 0.003660 -0.000045 0.000000 37 C 0.003243 0.003880 0.005676 0.000284 0.000498 0.000000 38 C -0.000113 0.000167 0.000233 0.006280 -0.010489 -0.000003 39 H 0.000002 0.000003 0.000014 -0.000127 0.006034 0.000001 40 O -0.033877 -0.046292 -0.000047 0.000001 0.000000 0.000000 41 C 0.369653 0.359981 -0.000268 0.000003 0.000000 0.000000 42 O -0.033453 -0.046221 -0.001582 -0.000041 0.000000 0.000000 43 H 0.592433 -0.065166 0.000000 0.000000 0.000000 0.000000 44 H -0.065166 0.635399 0.000005 0.000000 0.000000 0.000000 45 H 0.000000 0.000005 0.574885 -0.004829 0.000003 0.000000 46 H 0.000000 0.000000 -0.004829 0.575148 0.000127 0.000016 47 H 0.000000 0.000000 0.000003 0.000127 0.598021 0.000724 48 H 0.000000 0.000000 0.000000 0.000016 0.000724 0.600929 Mulliken charges: 1 1 C -0.074979 2 N -0.454749 3 C 0.598830 4 C -0.226138 5 N -0.433111 6 C 0.627851 7 O -0.523316 8 C -0.326072 9 H 0.158214 10 H 0.161764 11 H 0.208195 12 H 0.192329 13 H 0.177426 14 O -0.520637 15 C -0.114863 16 C 0.292834 17 C 0.033419 18 C -0.349488 19 H 0.170223 20 H 0.176306 21 C 0.062210 22 C 0.330565 23 N -0.774243 24 H 0.327259 25 C -0.174549 26 C -0.147239 27 C -0.143908 28 C -0.205534 29 H 0.128228 30 H 0.122366 31 H 0.123920 32 H 0.123297 33 C 0.156562 34 C -0.195288 35 C -0.185247 36 C 0.333969 37 C 0.328388 38 C -0.234679 39 H 0.168954 40 O -0.531391 41 C 0.191688 42 O -0.530490 43 H 0.164403 44 H 0.154050 45 H 0.146700 46 H 0.144054 47 H 0.169037 48 H 0.172884 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.097905 2 N -0.454749 3 C 0.598830 4 C 0.143616 5 N -0.433111 6 C 0.627851 7 O -0.523316 8 C 0.202101 14 O -0.520637 15 C 0.054174 16 C 0.292834 17 C 0.033419 18 C -0.002958 21 C 0.062210 22 C 0.330565 23 N -0.446985 25 C -0.051252 26 C -0.023318 27 C -0.021542 28 C -0.077306 33 C 0.156562 34 C -0.051234 35 C -0.038547 36 C 0.333969 37 C 0.328388 38 C -0.065725 40 O -0.531391 41 C 0.510140 42 O -0.530490 APT charges: 1 1 C 0.276461 2 N -0.812808 3 C 0.972823 4 C 0.249942 5 N -0.737158 6 C 0.949767 7 O -0.759103 8 C 0.327037 9 H -0.051120 10 H -0.035677 11 H 0.065516 12 H 0.004565 13 H -0.055857 14 O -0.783657 15 C 0.584895 16 C 0.162003 17 C -0.120082 18 C 0.146264 19 H -0.029542 20 H 0.006206 21 C 0.039518 22 C 0.122973 23 N -0.513983 24 H 0.220904 25 C 0.030859 26 C -0.062523 27 C -0.076173 28 C 0.047187 29 H 0.026171 30 H 0.002559 31 H 0.006821 32 H 0.016038 33 C -0.123783 34 C -0.099076 35 C -0.031950 36 C 0.477327 37 C 0.448413 38 C -0.043804 39 H 0.093034 40 O -0.825356 41 C 0.936049 42 O -0.855170 43 H -0.068073 44 H -0.096235 45 H 0.041345 46 H 0.051712 47 H -0.047227 48 H -0.078035 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.198425 2 N -0.812808 3 C 0.972823 4 C 0.198651 5 N -0.737158 6 C 0.949767 7 O -0.759103 8 C 0.305756 14 O -0.783657 15 C 0.537667 16 C 0.162003 17 C -0.120082 18 C 0.122928 21 C 0.039518 22 C 0.122973 23 N -0.293079 25 C 0.046897 26 C -0.055702 27 C -0.073614 28 C 0.073358 33 C -0.123783 34 C -0.047364 35 C 0.009395 36 C 0.477327 37 C 0.448413 38 C 0.049230 40 O -0.825356 41 C 0.771741 42 O -0.855170 Electronic spatial extent (au): = 11940.7719 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3200 Y= -0.0267 Z= -1.4242 Tot= 1.9421 Quadrupole moment (field-independent basis, Debye-Ang): XX= -160.6028 YY= -148.1894 ZZ= -169.2977 XY= -2.9948 XZ= -7.6929 YZ= -1.0355 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2395 YY= 11.1739 ZZ= -9.9344 XY= -2.9948 XZ= -7.6929 YZ= -1.0355 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -114.2709 YYY= 67.6810 ZZZ= -1.1720 XYY= -54.5562 XXY= -41.2248 XXZ= 32.3894 XZZ= 1.0419 YZZ= -17.7660 YYZ= -55.4876 XYZ= -14.2262 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7604.4271 YYYY= -5710.4419 ZZZZ= -1212.5139 XXXY= 272.4023 XXXZ= 37.5392 YYYX= -130.7561 YYYZ= -18.8641 ZZZX= -23.7582 ZZZY= 9.8403 XXYY= -2249.9193 XXZZ= -1699.5726 YYZZ= -1278.4278 XXYZ= 9.7987 YYXZ= -103.8683 ZZXY= -2.1007 N-N= 2.718235980052D+03 E-N=-8.496541394000D+03 KE= 1.302835068039D+03 Exact polarizability: 326.977 -15.635 250.939 32.434 8.562 188.959 Approx polarizability: 472.580 -4.973 344.203 87.968 19.201 357.127 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies --- -2.8112 -0.0019 -0.0015 0.0007 4.6281 5.9577 Low frequencies --- 10.3476 31.0753 38.7028 Diagonal vibrational polarizability: 152.9816598 61.1961759 60.9833183 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 -- 10.1075 30.9922 38.6828 Red. masses -- 6.0979 5.6464 6.0237 Frc consts -- 0.0004 0.0032 0.0053 IR Inten -- 0.3934 0.1271 0.1027 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.03 -0.01 0.02 -0.02 0.00 -0.05 0.03 2 7 -0.01 0.04 0.04 -0.03 0.03 0.01 -0.02 -0.05 0.08 3 6 -0.06 0.03 0.09 -0.04 0.04 0.02 -0.03 -0.07 0.07 4 6 -0.08 0.03 0.09 -0.04 0.04 0.02 -0.05 -0.06 0.05 5 7 0.04 0.05 0.03 0.03 0.06 -0.02 0.04 -0.01 -0.02 6 6 0.09 0.06 -0.05 0.05 0.06 -0.05 0.07 0.01 -0.04 7 8 0.18 0.09 -0.12 0.11 0.09 -0.11 0.15 0.08 -0.12 8 6 0.10 0.07 0.03 0.09 0.09 -0.05 0.13 0.05 -0.09 9 1 0.04 0.05 -0.01 0.08 0.06 -0.10 0.12 -0.01 -0.17 10 1 0.12 0.08 0.12 0.10 0.13 0.00 0.15 0.11 -0.02 11 1 0.18 0.09 -0.02 0.14 0.12 -0.09 0.20 0.11 -0.14 12 1 -0.09 0.00 0.20 -0.05 0.02 0.09 -0.06 -0.10 0.13 13 1 -0.18 0.04 0.04 -0.11 0.04 -0.01 -0.14 -0.06 0.00 14 8 -0.09 0.02 0.13 -0.04 0.04 0.03 -0.02 -0.08 0.08 15 6 -0.02 0.04 0.01 -0.02 0.03 -0.01 -0.01 -0.06 0.08 16 6 -0.02 0.02 0.01 -0.01 0.04 -0.02 -0.01 -0.05 0.10 17 6 0.00 0.02 -0.01 -0.03 0.02 0.00 -0.01 -0.04 0.09 18 6 0.05 0.05 -0.04 -0.03 0.03 0.00 -0.03 -0.03 0.07 19 1 0.08 0.08 -0.02 -0.04 0.03 -0.01 -0.06 -0.02 0.06 20 1 0.06 0.04 -0.09 -0.03 0.02 0.01 -0.03 -0.03 0.09 21 6 -0.02 0.00 -0.01 -0.04 0.01 0.03 0.03 0.02 0.03 22 6 -0.06 -0.02 0.03 -0.04 0.01 0.02 0.06 0.02 0.02 23 7 -0.06 0.00 0.03 -0.02 0.03 -0.01 0.03 -0.02 0.06 24 1 -0.09 -0.01 0.07 -0.02 0.04 -0.01 0.04 -0.03 0.05 25 6 -0.09 -0.05 0.04 -0.05 -0.01 0.05 0.11 0.08 -0.05 26 6 -0.08 -0.06 0.03 -0.08 -0.03 0.09 0.14 0.14 -0.11 27 6 -0.04 -0.05 0.00 -0.08 -0.04 0.10 0.12 0.14 -0.09 28 6 -0.01 -0.02 -0.02 -0.06 -0.02 0.07 0.06 0.07 -0.02 29 1 0.02 -0.01 -0.05 -0.07 -0.02 0.08 0.04 0.07 -0.01 30 1 -0.04 -0.06 -0.02 -0.10 -0.06 0.13 0.15 0.18 -0.14 31 1 -0.11 -0.08 0.04 -0.09 -0.05 0.11 0.19 0.19 -0.17 32 1 -0.12 -0.06 0.07 -0.05 0.00 0.04 0.13 0.09 -0.06 33 6 -0.02 0.04 0.00 0.00 -0.01 -0.02 -0.04 -0.06 0.04 34 6 -0.07 0.15 0.04 0.09 -0.18 -0.08 -0.08 -0.09 0.04 35 6 -0.07 0.14 0.03 0.13 -0.25 -0.09 -0.11 -0.08 0.00 36 6 -0.01 0.00 -0.02 0.07 -0.14 -0.04 -0.11 -0.02 -0.03 37 6 0.05 -0.11 -0.06 -0.01 0.03 0.02 -0.07 0.01 -0.02 38 6 0.04 -0.10 -0.05 -0.05 0.10 0.03 -0.03 -0.01 0.01 39 1 0.08 -0.18 -0.08 -0.11 0.22 0.08 0.00 0.01 0.02 40 8 0.10 -0.23 -0.10 -0.05 0.11 0.05 -0.07 0.06 -0.05 41 6 0.06 -0.17 -0.10 0.02 -0.04 0.04 -0.12 0.07 -0.08 42 8 0.01 -0.04 -0.03 0.10 -0.19 -0.05 -0.14 0.01 -0.06 43 1 0.13 -0.21 -0.04 0.00 0.00 -0.06 -0.15 0.09 -0.10 44 1 0.01 -0.19 -0.20 0.05 -0.07 0.18 -0.09 0.10 -0.08 45 1 -0.11 0.23 0.06 0.20 -0.39 -0.14 -0.14 -0.10 0.00 46 1 -0.12 0.26 0.08 0.13 -0.26 -0.12 -0.08 -0.13 0.06 47 1 -0.01 0.05 0.01 -0.02 0.05 -0.01 0.02 -0.06 0.07 48 1 0.00 0.00 -0.07 -0.01 -0.02 -0.03 0.01 -0.13 0.01 4 5 6 A A A Frequencies -- 43.0119 62.1925 83.6484 Red. masses -- 4.6585 4.1999 3.6079 Frc consts -- 0.0051 0.0096 0.0149 IR Inten -- 1.5672 0.1475 7.2712 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.03 0.05 -0.03 0.02 -0.01 -0.01 2 7 0.00 0.03 0.03 0.01 0.01 0.03 0.02 0.01 -0.02 3 6 0.07 0.05 -0.04 0.02 0.00 0.00 0.06 0.01 -0.07 4 6 0.19 0.06 -0.13 0.05 0.01 -0.03 -0.02 0.00 0.02 5 7 0.10 0.07 -0.09 -0.01 0.01 -0.01 -0.03 -0.04 0.04 6 6 -0.01 0.01 0.04 -0.01 0.02 0.01 0.04 0.01 -0.04 7 8 -0.10 -0.04 0.11 -0.05 0.00 0.04 0.11 0.06 -0.10 8 6 0.13 0.11 -0.16 -0.08 -0.03 0.03 -0.08 -0.09 0.10 9 1 0.24 0.08 -0.16 -0.09 0.01 0.07 -0.08 -0.03 0.16 10 1 0.11 0.19 -0.25 -0.09 -0.08 0.00 -0.09 -0.13 0.06 11 1 0.06 0.11 -0.12 -0.11 -0.04 0.05 -0.11 -0.12 0.12 12 1 0.22 0.17 -0.25 0.06 0.04 -0.09 -0.03 -0.06 0.04 13 1 0.33 -0.04 -0.10 0.10 -0.02 -0.02 -0.05 0.08 0.04 14 8 0.06 0.06 -0.03 0.02 -0.01 0.01 0.13 0.02 -0.15 15 6 -0.04 0.02 0.06 0.00 0.01 0.06 -0.01 0.00 0.01 16 6 -0.05 0.00 0.05 -0.01 0.00 0.07 -0.02 -0.02 0.02 17 6 -0.04 -0.01 0.06 0.07 0.05 -0.05 -0.02 -0.02 0.03 18 6 -0.04 -0.02 0.07 0.12 0.09 -0.09 -0.03 -0.02 0.02 19 1 -0.07 -0.03 0.06 0.22 0.11 -0.03 -0.06 -0.01 0.01 20 1 -0.04 -0.04 0.11 0.15 0.10 -0.19 -0.03 -0.03 0.05 21 6 -0.03 -0.01 0.01 0.05 0.03 -0.05 -0.02 -0.02 0.02 22 6 -0.03 0.02 -0.02 -0.04 -0.05 0.09 -0.01 0.00 0.01 23 7 -0.04 0.02 0.01 -0.08 -0.07 0.16 -0.01 -0.01 0.01 24 1 -0.04 0.04 -0.02 -0.14 -0.12 0.26 0.01 0.01 -0.02 25 6 -0.02 0.04 -0.07 -0.09 -0.10 0.14 0.01 0.01 -0.02 26 6 -0.01 0.03 -0.10 -0.03 -0.05 0.02 0.01 0.02 -0.03 27 6 -0.01 0.01 -0.07 0.08 0.04 -0.13 0.00 0.01 -0.01 28 6 -0.02 -0.01 -0.01 0.12 0.08 -0.17 -0.01 -0.01 0.02 29 1 -0.02 -0.03 0.01 0.20 0.15 -0.28 -0.02 -0.02 0.03 30 1 0.00 0.00 -0.09 0.13 0.08 -0.22 0.01 0.01 -0.02 31 1 0.00 0.05 -0.14 -0.06 -0.08 0.05 0.03 0.04 -0.06 32 1 -0.03 0.06 -0.10 -0.17 -0.17 0.25 0.02 0.03 -0.04 33 6 -0.04 0.03 0.06 -0.01 0.02 0.04 -0.03 0.04 0.03 34 6 -0.05 0.02 0.06 -0.02 -0.04 0.02 -0.02 0.03 0.02 35 6 -0.03 -0.02 0.04 -0.02 -0.08 -0.01 -0.02 0.02 0.02 36 6 -0.01 -0.06 0.02 -0.02 -0.04 -0.03 -0.02 0.03 0.02 37 6 -0.01 -0.04 0.03 -0.02 0.03 -0.01 -0.04 0.06 0.04 38 6 -0.03 0.01 0.05 -0.01 0.06 0.03 -0.04 0.07 0.04 39 1 -0.03 0.01 0.05 -0.01 0.10 0.04 -0.05 0.09 0.04 40 8 0.01 -0.09 0.01 -0.02 0.06 -0.03 -0.04 0.08 0.03 41 6 0.02 -0.16 -0.02 -0.02 -0.02 -0.06 0.04 -0.23 -0.05 42 8 0.01 -0.12 0.00 -0.02 -0.07 -0.06 -0.01 0.02 0.03 43 1 0.10 -0.19 -0.05 -0.01 -0.01 -0.12 0.38 -0.36 -0.15 44 1 -0.03 -0.23 -0.02 -0.03 -0.04 -0.02 -0.23 -0.52 -0.07 45 1 -0.03 -0.03 0.04 -0.02 -0.13 -0.03 -0.01 0.00 0.01 46 1 -0.06 0.04 0.07 -0.02 -0.07 0.04 -0.01 0.00 0.01 47 1 -0.05 0.01 0.06 0.02 -0.01 0.06 -0.01 -0.02 0.01 48 1 0.02 -0.02 0.08 -0.04 0.09 -0.07 0.05 -0.04 0.00 7 8 9 A A A Frequencies -- 96.1608 114.1393 117.2461 Red. masses -- 3.4789 2.5098 4.6816 Frc consts -- 0.0190 0.0193 0.0379 IR Inten -- 5.5107 1.6585 0.7443 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.03 -0.01 -0.05 -0.02 -0.03 -0.01 2 7 0.00 -0.02 -0.01 0.02 0.00 -0.04 -0.01 -0.01 -0.05 3 6 -0.06 -0.02 0.06 -0.01 0.02 0.01 0.02 0.04 -0.04 4 6 -0.02 -0.02 0.01 0.15 0.03 -0.08 -0.05 0.03 0.10 5 7 0.03 0.02 -0.03 0.03 -0.02 0.01 0.05 0.00 0.06 6 6 -0.03 -0.03 0.02 0.05 -0.01 -0.03 0.01 -0.07 0.04 7 8 -0.08 -0.08 0.07 0.07 -0.03 -0.04 0.02 -0.14 0.06 8 6 0.07 0.05 -0.07 -0.03 -0.08 0.09 0.19 0.05 0.05 9 1 0.02 0.01 -0.14 0.28 0.03 0.33 0.12 -0.01 -0.04 10 1 0.09 0.07 0.03 -0.09 -0.02 -0.27 0.22 0.12 0.22 11 1 0.15 0.10 -0.12 -0.32 -0.29 0.30 0.34 0.08 -0.04 12 1 -0.01 0.01 0.03 0.21 0.18 -0.25 -0.08 -0.05 0.23 13 1 -0.03 -0.06 -0.03 0.36 -0.08 -0.02 -0.18 0.13 0.08 14 8 -0.13 -0.03 0.14 -0.12 0.03 0.11 0.07 0.10 -0.13 15 6 0.02 -0.02 -0.03 -0.02 -0.01 -0.03 -0.03 -0.02 -0.08 16 6 0.03 0.00 -0.04 -0.02 -0.02 -0.02 -0.04 -0.05 -0.05 17 6 0.03 0.01 -0.05 -0.03 -0.02 -0.02 -0.05 -0.02 -0.06 18 6 0.02 0.00 -0.04 -0.01 -0.01 -0.03 -0.04 -0.05 -0.04 19 1 0.05 -0.01 -0.03 -0.03 0.01 -0.04 -0.04 -0.07 -0.04 20 1 0.02 0.01 -0.05 0.00 -0.03 -0.02 -0.03 -0.06 -0.02 21 6 0.03 0.01 -0.03 -0.02 0.00 0.00 -0.04 0.01 -0.02 22 6 0.03 0.00 -0.01 0.01 0.00 0.00 -0.02 -0.04 0.04 23 7 0.04 -0.01 -0.03 0.00 -0.02 -0.01 -0.03 -0.09 0.03 24 1 0.03 -0.03 -0.01 0.02 -0.03 -0.02 0.00 -0.11 0.03 25 6 0.03 -0.01 0.03 0.04 0.02 0.02 0.02 -0.03 0.13 26 6 0.02 -0.01 0.05 0.03 0.06 0.04 0.04 0.09 0.10 27 6 0.01 0.01 0.04 0.00 0.07 0.04 0.03 0.17 0.00 28 6 0.01 0.02 -0.01 -0.03 0.05 0.02 -0.02 0.14 -0.06 29 1 0.01 0.03 -0.02 -0.07 0.06 0.02 -0.05 0.21 -0.13 30 1 0.00 0.01 0.06 -0.01 0.10 0.05 0.05 0.26 -0.04 31 1 0.01 -0.02 0.09 0.06 0.08 0.05 0.07 0.10 0.15 32 1 0.04 -0.03 0.04 0.08 0.01 0.03 0.05 -0.10 0.20 33 6 0.02 -0.02 -0.03 -0.03 0.01 -0.02 -0.05 0.00 -0.08 34 6 0.03 -0.03 -0.03 -0.02 0.01 -0.02 -0.02 0.03 -0.08 35 6 0.01 0.01 -0.02 -0.01 0.00 -0.01 0.01 0.03 -0.04 36 6 -0.01 0.05 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 37 6 -0.01 0.05 0.00 -0.02 0.00 0.00 -0.04 -0.02 -0.01 38 6 0.00 0.02 -0.01 -0.03 0.00 -0.01 -0.06 -0.02 -0.05 39 1 -0.01 0.03 -0.01 -0.04 0.00 -0.01 -0.09 -0.04 -0.05 40 8 -0.04 0.14 0.02 -0.02 -0.02 0.01 -0.04 -0.07 0.03 41 6 0.03 -0.18 -0.07 -0.02 -0.01 0.02 -0.01 -0.02 0.08 42 8 -0.04 0.13 0.04 0.00 -0.02 0.00 0.03 -0.02 0.04 43 1 0.43 -0.35 -0.16 -0.03 0.00 0.02 -0.05 -0.01 0.12 44 1 -0.28 -0.51 -0.13 0.00 0.01 0.03 0.03 0.02 0.10 45 1 0.01 0.01 -0.02 0.00 0.00 -0.01 0.04 0.06 -0.04 46 1 0.04 -0.06 -0.05 -0.02 0.01 -0.02 -0.01 0.05 -0.10 47 1 0.01 -0.01 -0.03 -0.03 -0.01 -0.03 -0.02 0.00 -0.08 48 1 -0.03 0.03 -0.01 0.04 -0.03 -0.05 -0.01 -0.01 0.00 10 11 12 A A A Frequencies -- 127.7986 147.4363 158.7780 Red. masses -- 1.5389 5.9790 5.4352 Frc consts -- 0.0148 0.0766 0.0807 IR Inten -- 0.6863 3.6286 1.1115 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.03 0.01 -0.01 0.02 -0.02 0.00 0.05 2 7 -0.02 -0.01 0.02 0.06 0.01 -0.10 -0.05 0.01 0.08 3 6 0.00 -0.01 0.00 -0.04 -0.02 0.01 0.01 0.03 0.02 4 6 -0.02 -0.01 0.03 -0.09 -0.03 0.01 0.11 0.04 -0.05 5 7 -0.08 -0.04 0.07 -0.06 -0.03 0.00 0.03 0.05 -0.01 6 6 -0.04 0.00 0.03 -0.05 -0.01 0.00 0.03 0.05 0.01 7 8 0.01 0.04 -0.01 -0.06 0.01 0.00 0.04 0.07 -0.01 8 6 0.06 0.05 -0.04 0.00 0.01 -0.06 -0.08 -0.01 0.03 9 1 0.60 0.03 0.12 0.20 -0.01 -0.02 -0.32 0.02 -0.02 10 1 -0.02 0.35 -0.52 -0.03 0.13 -0.23 -0.05 -0.17 0.21 11 1 -0.31 -0.15 0.21 -0.13 -0.04 0.03 0.05 0.09 -0.06 12 1 -0.02 -0.01 -0.01 -0.10 -0.07 0.06 0.14 0.13 -0.16 13 1 0.02 0.01 0.06 -0.13 0.01 0.00 0.23 -0.04 -0.03 14 8 0.03 0.00 -0.04 -0.10 -0.06 0.09 0.02 0.05 0.00 15 6 0.00 0.00 0.00 0.04 0.02 -0.06 0.00 0.02 -0.03 16 6 0.01 0.01 -0.01 -0.02 -0.05 0.07 -0.02 0.03 0.03 17 6 0.02 0.02 -0.01 -0.05 -0.07 0.12 -0.04 0.01 0.07 18 6 0.00 0.00 0.01 -0.08 -0.05 0.08 -0.05 0.00 0.07 19 1 0.02 -0.02 0.01 -0.17 -0.03 0.04 -0.08 -0.01 0.06 20 1 -0.01 0.02 0.00 -0.10 -0.07 0.16 -0.06 0.00 0.10 21 6 0.01 0.01 -0.02 -0.07 -0.10 0.15 -0.05 -0.02 0.07 22 6 0.00 0.00 -0.01 -0.08 -0.10 0.14 -0.07 -0.02 0.08 23 7 0.00 0.01 -0.01 -0.08 -0.10 0.16 -0.06 0.00 0.08 24 1 -0.01 0.00 0.01 -0.01 -0.01 0.00 -0.05 0.04 0.03 25 6 -0.02 -0.02 0.01 -0.03 -0.04 0.01 -0.08 -0.01 0.03 26 6 -0.02 -0.03 0.01 0.05 0.03 -0.15 -0.03 0.02 -0.07 27 6 0.00 -0.01 -0.01 0.06 0.02 -0.13 0.01 0.03 -0.09 28 6 0.02 0.01 -0.03 -0.01 -0.07 0.04 -0.01 0.00 -0.01 29 1 0.04 0.01 -0.04 0.02 -0.08 0.04 0.03 0.00 -0.03 30 1 0.00 -0.02 -0.02 0.13 0.08 -0.25 0.06 0.06 -0.18 31 1 -0.03 -0.04 0.03 0.11 0.11 -0.29 -0.01 0.04 -0.12 32 1 -0.04 -0.02 0.03 -0.05 -0.01 -0.01 -0.11 0.00 0.04 33 6 0.01 -0.03 -0.01 0.01 0.10 -0.07 0.03 -0.11 -0.12 34 6 0.02 -0.03 -0.01 0.05 0.12 -0.07 0.09 -0.15 -0.14 35 6 0.01 -0.01 0.00 0.09 0.10 -0.05 0.09 -0.09 -0.09 36 6 0.00 0.00 0.00 0.09 0.06 -0.05 0.04 0.00 -0.02 37 6 0.01 -0.01 0.00 0.03 0.09 -0.03 0.04 -0.12 -0.06 38 6 0.02 -0.03 -0.01 0.00 0.11 -0.06 0.04 -0.15 -0.10 39 1 0.02 -0.03 -0.01 -0.01 0.10 -0.05 0.01 -0.15 -0.10 40 8 0.00 0.00 0.00 0.03 0.07 0.00 0.00 -0.07 0.01 41 6 0.00 -0.01 0.00 0.09 0.02 0.02 0.00 -0.01 0.04 42 8 -0.01 0.04 0.02 0.15 -0.04 -0.05 -0.05 0.25 0.12 43 1 0.04 -0.02 0.00 0.07 0.04 0.00 0.14 -0.10 0.13 44 1 -0.03 -0.03 -0.03 0.12 0.02 0.10 -0.11 -0.08 -0.10 45 1 0.00 0.00 0.00 0.11 0.08 -0.06 0.11 -0.06 -0.08 46 1 0.02 -0.03 -0.01 0.06 0.13 -0.10 0.12 -0.18 -0.18 47 1 0.01 0.01 0.00 0.11 -0.02 -0.07 0.06 0.09 -0.04 48 1 -0.04 0.02 0.03 0.09 0.00 0.09 -0.01 -0.05 0.04 13 14 15 A A A Frequencies -- 183.5490 196.8311 204.0897 Red. masses -- 2.9054 4.1693 3.2206 Frc consts -- 0.0577 0.0952 0.0790 IR Inten -- 1.2325 1.3198 3.9351 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 -0.08 0.01 0.02 0.04 0.03 -0.02 0.04 2 7 -0.01 0.01 0.02 0.01 -0.02 0.07 0.01 0.00 0.04 3 6 -0.01 0.01 0.00 0.03 -0.02 0.04 0.01 -0.02 0.03 4 6 -0.08 0.01 0.02 0.08 -0.02 0.00 -0.07 -0.01 0.01 5 7 0.07 0.07 -0.07 -0.10 -0.06 0.10 0.16 0.11 -0.15 6 6 0.01 0.00 -0.04 -0.02 0.02 0.06 0.04 0.03 -0.04 7 8 -0.05 -0.07 0.03 0.02 0.08 0.01 -0.04 0.01 0.03 8 6 0.03 0.00 0.05 -0.03 0.03 -0.07 -0.04 -0.03 0.04 9 1 0.22 0.10 0.23 -0.14 -0.10 -0.27 0.09 0.15 0.30 10 1 -0.01 0.03 -0.17 0.00 0.07 0.09 -0.09 -0.14 -0.24 11 1 -0.15 -0.17 0.18 0.11 0.22 -0.18 -0.29 -0.22 0.21 12 1 -0.11 -0.07 0.18 0.12 0.06 -0.19 -0.12 -0.12 0.23 13 1 -0.26 0.06 -0.05 0.29 -0.08 0.09 -0.34 0.01 -0.13 14 8 0.03 0.01 -0.03 0.05 -0.03 0.03 0.04 -0.05 0.02 15 6 0.00 0.01 0.01 0.01 0.00 -0.03 0.01 0.01 -0.01 16 6 0.00 0.01 0.03 0.02 0.00 0.04 0.02 0.01 0.03 17 6 0.02 0.02 0.00 0.05 0.02 0.00 0.01 0.00 0.05 18 6 0.14 0.10 -0.12 0.13 0.06 -0.03 -0.05 -0.03 0.10 19 1 0.29 0.24 -0.01 0.26 0.10 0.05 -0.15 -0.08 0.03 20 1 0.20 0.10 -0.32 0.16 0.06 -0.18 -0.08 -0.03 0.21 21 6 -0.02 -0.03 0.06 0.05 0.01 0.00 0.05 0.03 -0.02 22 6 -0.02 -0.01 0.04 0.04 0.01 0.00 0.04 0.04 -0.03 23 7 -0.04 -0.03 0.09 0.03 0.00 0.03 0.06 0.06 -0.05 24 1 -0.01 0.02 0.01 0.01 -0.01 0.05 0.01 0.01 0.05 25 6 0.04 0.06 -0.07 0.05 0.02 -0.04 -0.02 -0.02 0.03 26 6 0.05 0.06 -0.09 0.03 -0.02 -0.02 -0.03 -0.07 0.05 27 6 -0.02 -0.03 0.04 0.02 -0.06 0.04 0.03 -0.03 -0.03 28 6 -0.05 -0.07 0.11 0.03 -0.04 0.04 0.08 0.02 -0.06 29 1 -0.08 -0.11 0.18 0.03 -0.07 0.07 0.12 0.03 -0.09 30 1 -0.03 -0.05 0.07 -0.01 -0.10 0.08 0.04 -0.04 -0.04 31 1 0.10 0.12 -0.19 0.03 -0.02 -0.03 -0.08 -0.12 0.10 32 1 0.08 0.11 -0.15 0.05 0.05 -0.07 -0.07 -0.03 0.07 33 6 -0.01 -0.02 -0.01 -0.08 0.00 -0.14 -0.04 0.00 -0.07 34 6 0.00 -0.03 -0.02 -0.07 0.08 -0.12 -0.04 0.04 -0.07 35 6 0.00 -0.03 -0.01 -0.03 0.08 -0.08 -0.01 0.04 -0.04 36 6 -0.01 -0.02 0.00 -0.02 0.00 -0.05 -0.01 0.00 -0.02 37 6 -0.01 -0.03 -0.01 -0.10 0.00 -0.04 -0.05 0.00 -0.02 38 6 -0.01 -0.03 -0.01 -0.11 -0.02 -0.10 -0.06 -0.01 -0.06 39 1 -0.01 -0.03 -0.01 -0.14 -0.05 -0.11 -0.07 -0.03 -0.06 40 8 -0.02 -0.02 0.01 -0.15 -0.02 0.06 -0.08 -0.02 0.03 41 6 -0.02 -0.01 0.01 -0.04 -0.05 0.12 -0.02 -0.03 0.06 42 8 -0.03 0.03 0.02 0.05 -0.08 0.02 0.03 -0.03 0.01 43 1 -0.01 -0.02 0.03 -0.06 -0.05 0.13 -0.03 -0.03 0.08 44 1 -0.03 -0.01 -0.01 -0.02 -0.06 0.20 -0.01 -0.03 0.10 45 1 0.00 -0.03 -0.01 0.00 0.12 -0.07 0.00 0.06 -0.04 46 1 0.00 -0.03 -0.02 -0.07 0.14 -0.14 -0.04 0.06 -0.08 47 1 0.02 0.01 0.00 0.10 0.06 -0.05 0.07 0.04 -0.02 48 1 -0.06 0.06 -0.15 -0.05 0.08 0.01 0.07 -0.09 0.04 16 17 18 A A A Frequencies -- 232.1818 240.7690 256.1261 Red. masses -- 6.4282 5.7936 5.7739 Frc consts -- 0.2042 0.1979 0.2232 IR Inten -- 2.1395 0.8374 2.3266 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.06 0.09 0.02 0.06 -0.01 0.05 0.06 2 7 -0.07 -0.06 0.22 0.11 0.00 0.05 0.03 0.03 -0.01 3 6 0.02 -0.09 0.09 0.08 -0.05 0.06 0.02 0.07 0.03 4 6 0.04 -0.09 0.00 -0.02 -0.07 0.04 -0.02 0.08 0.05 5 7 0.08 -0.01 -0.04 0.03 -0.01 0.00 0.03 0.16 -0.02 6 6 0.04 -0.01 0.02 0.04 0.03 0.05 -0.02 0.13 0.06 7 8 0.03 0.01 0.03 -0.01 0.09 0.06 -0.03 0.20 0.04 8 6 -0.03 -0.05 -0.04 -0.07 -0.01 -0.09 -0.15 0.12 -0.03 9 1 -0.02 -0.02 0.01 -0.03 -0.03 -0.10 -0.16 0.16 0.01 10 1 -0.05 -0.12 -0.13 -0.10 -0.04 -0.22 -0.18 0.00 -0.17 11 1 -0.11 -0.05 0.01 -0.19 0.06 -0.03 -0.29 0.17 0.04 12 1 0.05 -0.05 -0.01 -0.04 -0.15 0.11 -0.05 -0.01 0.11 13 1 0.04 -0.16 -0.05 -0.12 -0.03 0.00 -0.13 0.10 0.00 14 8 0.12 -0.14 0.01 0.10 -0.14 0.09 0.00 0.14 0.02 15 6 -0.03 0.00 0.02 0.00 0.02 0.00 0.00 -0.02 -0.03 16 6 -0.06 0.01 -0.05 -0.05 -0.05 -0.03 0.02 -0.09 -0.13 17 6 -0.07 -0.01 -0.04 -0.04 -0.04 -0.06 0.02 -0.06 -0.14 18 6 0.07 -0.01 -0.02 0.08 -0.04 -0.01 -0.03 -0.09 -0.04 19 1 0.20 0.03 0.06 0.13 -0.03 0.02 -0.06 -0.21 -0.07 20 1 0.13 -0.05 -0.16 0.15 -0.12 -0.05 -0.03 -0.13 0.07 21 6 -0.12 -0.01 -0.04 -0.06 -0.02 -0.08 0.00 -0.11 -0.06 22 6 -0.10 -0.02 -0.04 -0.04 -0.04 -0.07 0.03 -0.16 -0.01 23 7 -0.09 0.00 -0.06 -0.06 -0.05 -0.05 0.00 -0.19 0.00 24 1 -0.12 0.00 -0.03 -0.07 -0.05 -0.04 0.12 -0.08 -0.22 25 6 -0.06 0.02 0.00 0.01 0.00 -0.02 0.13 -0.10 0.01 26 6 -0.06 0.11 0.02 -0.01 0.06 0.04 0.14 -0.01 0.00 27 6 -0.10 0.13 0.00 -0.07 0.08 0.04 0.05 -0.01 0.03 28 6 -0.15 0.09 -0.02 -0.11 0.05 -0.03 -0.03 -0.06 0.00 29 1 -0.22 0.12 -0.03 -0.18 0.09 -0.03 -0.10 -0.04 0.00 30 1 -0.10 0.18 0.00 -0.09 0.11 0.08 0.03 0.06 0.06 31 1 -0.02 0.14 0.04 0.02 0.08 0.08 0.20 0.05 -0.01 32 1 0.01 -0.01 0.01 0.08 -0.04 -0.01 0.21 -0.13 0.01 33 6 0.05 -0.07 -0.01 -0.05 0.10 0.00 0.02 -0.03 0.02 34 6 0.01 0.11 0.04 0.04 -0.09 -0.06 -0.02 0.02 0.04 35 6 0.02 0.08 0.03 0.04 -0.05 -0.04 -0.03 0.00 0.03 36 6 0.09 -0.03 -0.04 -0.03 0.10 0.02 -0.01 -0.06 0.01 37 6 0.08 -0.02 -0.03 -0.04 0.09 0.02 0.01 -0.06 0.01 38 6 0.12 -0.14 -0.06 -0.11 0.23 0.05 0.04 -0.09 0.01 39 1 0.16 -0.18 -0.08 -0.14 0.28 0.08 0.04 -0.11 0.00 40 8 -0.01 0.24 0.03 0.09 -0.22 -0.06 -0.03 0.06 0.02 41 6 0.06 0.04 -0.01 0.02 -0.01 -0.02 -0.03 0.00 0.00 42 8 0.09 -0.06 -0.06 -0.02 0.10 0.03 -0.03 -0.04 0.00 43 1 0.10 0.04 -0.12 -0.02 -0.02 0.10 -0.02 0.01 -0.05 44 1 0.03 -0.04 0.10 0.05 0.07 -0.14 -0.04 -0.02 0.02 45 1 -0.03 0.17 0.06 0.10 -0.16 -0.08 -0.05 0.04 0.04 46 1 -0.04 0.25 0.08 0.12 -0.25 -0.14 -0.06 0.06 0.08 47 1 -0.06 0.12 0.02 -0.03 0.07 0.01 -0.09 0.03 -0.01 48 1 -0.09 -0.08 -0.03 0.09 0.06 0.06 0.01 0.09 0.09 19 20 21 A A A Frequencies -- 277.0582 292.8381 327.9239 Red. masses -- 7.2701 5.0869 2.7393 Frc consts -- 0.3288 0.2570 0.1736 IR Inten -- 0.1065 4.4624 28.8992 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.09 -0.04 -0.01 -0.01 0.02 -0.02 -0.01 -0.01 2 7 0.30 0.08 -0.27 0.02 0.00 -0.02 -0.03 0.00 0.01 3 6 0.14 0.01 -0.08 0.01 -0.02 -0.01 -0.02 0.02 0.00 4 6 -0.04 -0.01 0.03 0.01 -0.01 -0.01 -0.01 0.02 0.01 5 7 -0.05 -0.07 0.06 0.02 -0.01 -0.01 -0.01 0.01 0.00 6 6 0.03 0.01 0.02 0.01 -0.01 0.00 -0.01 0.00 -0.01 7 8 -0.03 0.03 0.05 0.02 -0.01 0.00 -0.01 0.00 -0.01 8 6 0.03 -0.01 -0.03 0.03 -0.02 0.02 -0.03 0.02 -0.02 9 1 0.07 -0.08 -0.10 0.03 0.00 0.04 -0.03 0.01 -0.03 10 1 0.03 0.08 -0.02 0.03 -0.02 0.04 -0.03 0.01 -0.03 11 1 0.04 0.04 -0.04 0.05 -0.05 0.02 -0.04 0.04 -0.01 12 1 -0.09 -0.17 0.13 0.01 -0.01 0.00 -0.02 0.01 0.01 13 1 -0.16 0.19 0.07 0.00 -0.01 -0.01 -0.02 0.03 0.01 14 8 0.04 -0.11 0.10 0.00 -0.04 0.01 -0.03 0.07 -0.02 15 6 0.04 0.04 -0.03 -0.01 -0.01 0.03 -0.03 -0.02 0.05 16 6 -0.02 0.02 0.01 -0.03 -0.02 0.06 -0.09 -0.12 0.15 17 6 -0.03 0.01 0.04 0.07 0.09 -0.12 -0.06 -0.09 0.10 18 6 0.04 0.02 0.04 -0.10 -0.04 0.05 0.02 -0.01 -0.01 19 1 -0.08 0.06 -0.02 -0.28 -0.24 -0.08 0.10 0.10 0.05 20 1 0.07 -0.08 0.14 -0.19 0.00 0.30 0.07 -0.03 -0.13 21 6 -0.05 0.02 0.01 0.09 0.14 -0.17 0.01 -0.01 -0.04 22 6 -0.04 0.04 -0.01 0.02 0.06 -0.06 0.03 0.00 -0.07 23 7 -0.01 0.06 -0.04 -0.17 -0.16 0.30 0.00 -0.01 -0.05 24 1 -0.06 0.03 0.03 0.12 0.16 -0.28 -0.34 -0.40 0.65 25 6 -0.07 0.03 0.00 0.04 0.10 -0.13 0.07 0.02 -0.06 26 6 -0.07 0.03 0.00 -0.04 0.00 0.00 0.01 -0.03 0.05 27 6 -0.05 0.05 -0.03 -0.10 -0.08 0.13 -0.01 -0.02 0.05 28 6 -0.04 0.05 -0.01 0.02 0.05 -0.05 0.02 0.02 -0.06 29 1 -0.04 0.05 -0.02 0.02 0.03 -0.02 0.01 0.04 -0.08 30 1 -0.04 0.05 -0.05 -0.20 -0.22 0.32 -0.04 -0.04 0.11 31 1 -0.08 0.02 0.02 -0.06 -0.02 0.04 -0.01 -0.05 0.11 32 1 -0.08 0.02 0.01 0.05 0.13 -0.17 0.11 0.03 -0.10 33 6 -0.01 0.06 0.03 -0.02 0.02 0.00 -0.04 0.05 0.02 34 6 -0.06 0.06 0.04 0.00 0.02 -0.01 -0.01 0.05 0.01 35 6 -0.01 -0.12 -0.02 0.03 -0.01 -0.02 0.05 -0.04 -0.02 36 6 0.02 -0.20 -0.03 0.04 -0.02 -0.03 0.07 -0.05 -0.05 37 6 0.04 -0.20 -0.03 0.02 -0.02 -0.03 0.05 -0.05 -0.04 38 6 0.05 -0.17 -0.01 0.01 -0.01 -0.03 0.00 0.02 -0.02 39 1 0.03 -0.17 -0.01 0.02 -0.01 -0.03 0.00 0.06 -0.01 40 8 -0.09 0.09 0.05 0.00 0.02 0.00 0.02 0.03 -0.01 41 6 -0.08 0.01 0.03 0.02 0.01 0.01 0.03 0.02 0.00 42 8 -0.10 0.04 0.05 0.02 0.03 0.00 0.03 0.07 0.01 43 1 -0.02 -0.02 -0.01 0.04 0.00 0.01 0.06 0.01 0.02 44 1 -0.14 -0.06 0.03 0.01 0.00 0.01 0.01 0.00 -0.01 45 1 -0.02 -0.06 0.00 0.02 -0.01 -0.02 0.03 -0.04 -0.02 46 1 -0.13 0.17 0.12 0.00 0.04 -0.01 -0.02 0.11 0.00 47 1 0.02 -0.08 -0.01 0.02 -0.02 0.02 0.06 -0.06 0.04 48 1 0.32 0.17 0.09 0.04 -0.03 0.06 -0.03 -0.02 -0.02 22 23 24 A A A Frequencies -- 340.8539 357.2389 374.2748 Red. masses -- 3.3135 3.5150 1.8301 Frc consts -- 0.2268 0.2643 0.1510 IR Inten -- 0.7306 22.3888 40.1773 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.01 0.02 0.02 -0.01 -0.01 0.02 -0.01 2 7 0.00 0.01 0.04 0.08 -0.03 -0.10 -0.01 0.01 0.03 3 6 0.01 -0.02 0.00 0.05 -0.01 -0.02 -0.01 -0.01 0.01 4 6 0.00 0.04 -0.10 0.02 0.00 0.02 0.01 -0.01 0.01 5 7 -0.08 0.04 -0.04 0.01 0.04 0.02 0.01 0.00 0.01 6 6 -0.08 0.04 -0.05 0.00 0.03 0.02 0.02 0.00 0.01 7 8 -0.13 0.13 -0.05 -0.01 0.04 0.02 0.03 -0.04 0.01 8 6 0.17 0.03 0.22 0.00 0.04 0.03 -0.01 0.00 -0.02 9 1 0.16 0.11 0.32 -0.01 0.05 0.03 -0.01 -0.01 -0.03 10 1 0.22 0.15 0.48 0.00 0.03 0.03 -0.02 -0.01 -0.04 11 1 0.42 -0.24 0.11 0.00 0.03 0.03 -0.04 0.03 -0.01 12 1 0.02 0.09 -0.23 0.00 -0.05 0.03 0.02 0.01 0.00 13 1 0.13 -0.04 -0.07 -0.02 0.04 0.02 0.02 -0.02 0.01 14 8 0.05 -0.14 0.02 -0.01 0.02 0.01 0.03 -0.05 0.00 15 6 0.00 0.01 0.01 0.03 -0.07 -0.03 0.00 0.03 0.00 16 6 -0.01 -0.03 -0.01 -0.02 -0.04 0.06 0.03 0.04 -0.05 17 6 -0.01 -0.02 -0.02 -0.02 0.01 0.02 0.06 0.08 -0.12 18 6 -0.02 0.00 0.00 -0.01 0.02 0.01 -0.07 -0.01 -0.02 19 1 -0.03 -0.02 -0.01 -0.04 0.02 -0.01 -0.24 -0.18 -0.14 20 1 -0.01 -0.02 0.02 -0.01 0.00 0.04 -0.16 0.03 0.21 21 6 -0.01 -0.03 -0.02 -0.01 0.03 -0.02 0.02 0.02 0.00 22 6 0.00 -0.04 -0.01 -0.02 0.02 0.01 -0.03 -0.02 0.07 23 7 0.01 -0.02 -0.04 -0.01 0.00 0.00 0.02 0.02 -0.03 24 1 -0.07 -0.11 0.12 -0.31 -0.33 0.59 -0.32 -0.37 0.66 25 6 0.03 -0.03 0.00 -0.02 0.04 -0.06 -0.01 0.00 0.03 26 6 0.03 -0.01 0.00 -0.05 0.02 -0.02 0.04 0.04 -0.07 27 6 0.01 0.00 0.01 -0.07 -0.01 0.02 0.00 -0.02 0.02 28 6 -0.02 -0.02 -0.01 -0.02 0.04 -0.02 -0.01 -0.04 0.06 29 1 -0.04 -0.01 -0.01 0.00 0.04 -0.04 -0.01 -0.06 0.09 30 1 0.00 0.02 0.01 -0.08 -0.04 0.05 0.00 -0.03 0.02 31 1 0.05 0.01 0.01 -0.04 0.03 -0.02 0.08 0.09 -0.16 32 1 0.06 -0.04 0.00 -0.01 0.08 -0.11 -0.01 0.02 0.00 33 6 -0.01 0.01 0.00 0.07 -0.15 -0.04 -0.01 0.03 0.01 34 6 0.00 0.01 0.00 0.06 -0.15 -0.03 -0.01 0.03 0.01 35 6 0.01 -0.01 -0.01 -0.04 0.08 0.05 0.00 -0.01 -0.01 36 6 0.01 0.00 -0.01 -0.08 0.17 0.08 0.01 -0.03 -0.01 37 6 0.00 0.00 -0.01 -0.05 0.12 0.05 0.00 -0.02 -0.01 38 6 0.00 0.01 0.00 0.05 -0.11 -0.02 -0.01 0.03 0.01 39 1 0.00 0.01 0.00 0.10 -0.23 -0.07 -0.03 0.05 0.02 40 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 41 6 0.00 0.00 0.00 0.01 -0.02 -0.01 -0.01 0.00 0.00 42 8 0.00 0.01 0.00 0.03 -0.11 -0.04 -0.01 0.01 0.01 43 1 0.00 0.00 0.01 -0.03 0.01 -0.04 -0.01 0.00 0.01 44 1 0.00 0.00 0.00 0.04 0.00 0.03 -0.01 0.00 0.00 45 1 0.01 -0.01 -0.01 -0.03 0.05 0.03 0.00 0.00 0.00 46 1 0.00 0.01 0.00 0.09 -0.24 -0.06 -0.02 0.05 0.02 47 1 0.00 0.03 0.01 0.08 -0.10 -0.04 -0.02 0.04 0.00 48 1 -0.01 0.03 0.01 0.05 0.06 0.03 -0.01 0.00 -0.02 25 26 27 A A A Frequencies -- 403.7102 420.8890 429.9664 Red. masses -- 5.0991 4.7400 5.0528 Frc consts -- 0.4896 0.4947 0.5504 IR Inten -- 30.5566 1.3848 7.1746 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 0.18 0.08 0.00 -0.04 0.09 -0.02 -0.03 2 7 -0.03 0.00 -0.07 0.00 0.07 0.08 -0.02 0.08 0.14 3 6 -0.05 0.00 -0.09 0.03 0.08 0.01 0.03 0.10 0.05 4 6 -0.03 -0.06 -0.03 -0.05 0.05 -0.02 -0.05 0.06 -0.03 5 7 0.10 -0.14 -0.09 -0.06 -0.08 -0.01 -0.07 -0.10 -0.02 6 6 0.01 -0.07 0.09 0.02 -0.03 -0.09 0.02 -0.04 -0.10 7 8 -0.05 0.23 0.04 -0.07 -0.03 -0.04 -0.08 -0.04 -0.05 8 6 0.12 -0.21 -0.02 0.01 -0.07 -0.04 0.01 -0.09 -0.06 9 1 0.09 -0.17 0.02 0.04 -0.11 -0.09 0.04 -0.14 -0.11 10 1 0.12 -0.23 0.00 0.02 -0.01 -0.03 0.02 -0.03 -0.05 11 1 0.14 -0.27 -0.04 0.03 -0.05 -0.06 0.03 -0.07 -0.08 12 1 -0.04 -0.07 0.14 -0.07 -0.02 0.03 -0.07 0.02 0.01 13 1 -0.16 0.02 -0.06 -0.10 0.14 0.00 -0.08 0.12 -0.01 14 8 -0.15 0.12 -0.07 0.01 0.08 0.04 0.05 0.07 0.06 15 6 0.00 0.01 -0.02 -0.01 0.06 0.13 0.01 0.12 -0.04 16 6 0.03 0.07 -0.02 0.01 0.03 0.02 0.01 0.05 -0.02 17 6 0.09 0.04 -0.06 0.05 0.00 -0.02 0.02 -0.02 0.01 18 6 0.14 -0.05 0.08 0.00 -0.03 0.02 0.02 -0.03 0.05 19 1 0.36 -0.14 0.20 -0.14 -0.08 -0.06 -0.09 -0.05 -0.02 20 1 0.14 0.03 -0.10 -0.04 -0.04 0.17 0.00 -0.05 0.15 21 6 0.02 0.00 -0.03 0.01 -0.04 -0.05 -0.01 -0.06 0.02 22 6 -0.04 -0.02 0.02 -0.02 -0.03 -0.05 -0.04 -0.06 0.02 23 7 -0.03 0.04 0.01 -0.03 0.02 -0.02 -0.04 0.01 0.01 24 1 -0.19 -0.09 0.28 -0.07 0.07 -0.04 -0.11 -0.01 0.09 25 6 -0.02 0.00 0.01 0.01 -0.05 0.03 0.07 0.02 -0.05 26 6 0.00 0.05 -0.02 0.04 0.03 0.00 0.03 -0.02 0.05 27 6 -0.01 0.02 0.03 0.02 0.03 0.01 0.02 -0.02 0.05 28 6 -0.01 0.00 0.03 -0.03 -0.03 0.02 0.04 0.02 -0.07 29 1 -0.05 0.01 0.04 -0.11 -0.03 0.05 0.07 0.10 -0.18 30 1 -0.02 0.00 0.04 0.02 0.05 0.02 0.02 0.00 0.06 31 1 0.03 0.08 -0.07 0.05 0.04 0.01 0.03 -0.01 0.04 32 1 0.00 0.00 0.01 0.04 -0.10 0.09 0.17 0.07 -0.15 33 6 0.00 0.00 0.00 0.02 0.01 0.12 -0.02 0.05 -0.12 34 6 0.00 0.01 0.00 0.01 -0.02 0.12 -0.03 0.06 -0.11 35 6 0.00 0.01 0.00 -0.03 -0.10 -0.06 0.08 -0.04 0.00 36 6 0.00 -0.02 -0.01 -0.03 0.17 -0.11 -0.07 0.01 0.17 37 6 0.00 -0.02 0.00 -0.10 0.12 -0.12 0.02 0.04 0.17 38 6 -0.01 0.02 0.01 0.11 -0.09 -0.06 -0.02 -0.10 -0.01 39 1 -0.02 0.05 0.02 0.37 -0.20 -0.13 -0.14 -0.32 -0.07 40 8 0.00 0.00 0.00 -0.12 -0.07 -0.02 0.10 0.04 0.03 41 6 -0.01 0.00 0.00 0.01 -0.04 0.12 -0.03 0.02 -0.10 42 8 -0.01 0.00 0.00 0.12 0.04 -0.02 -0.12 -0.08 0.01 43 1 -0.01 0.00 0.00 0.02 -0.07 0.21 -0.04 0.05 -0.19 44 1 -0.01 0.00 0.00 0.03 -0.05 0.16 -0.03 0.03 -0.13 45 1 -0.01 0.03 0.01 -0.13 -0.35 -0.12 0.32 -0.08 -0.04 46 1 -0.01 0.02 0.01 -0.01 -0.05 0.17 -0.02 0.10 -0.14 47 1 0.00 -0.03 -0.01 -0.07 0.05 0.14 0.05 0.23 -0.05 48 1 0.00 -0.03 0.23 0.10 -0.08 -0.06 0.10 -0.13 -0.06 28 29 30 A A A Frequencies -- 434.6335 443.7305 463.4710 Red. masses -- 3.6894 3.4518 5.1951 Frc consts -- 0.4106 0.4004 0.6575 IR Inten -- 0.2737 2.0448 7.0321 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 0.04 -0.02 0.02 0.00 0.11 0.13 -0.20 2 7 -0.03 0.00 -0.07 -0.02 0.02 -0.01 -0.06 0.04 0.07 3 6 -0.06 -0.05 -0.05 -0.04 -0.02 -0.02 -0.08 -0.04 0.01 4 6 0.02 -0.03 0.00 0.01 -0.01 0.00 0.03 -0.08 0.07 5 7 0.06 0.04 0.01 0.03 0.00 0.01 0.06 -0.13 0.05 6 6 0.01 0.02 0.09 0.02 0.01 0.04 0.18 0.09 0.01 7 8 0.08 0.02 0.05 0.03 0.01 0.04 -0.09 0.17 0.17 8 6 -0.01 0.03 0.02 0.01 -0.01 0.00 0.08 -0.13 -0.04 9 1 -0.02 0.06 0.05 0.00 0.00 0.00 0.10 -0.18 -0.10 10 1 -0.01 -0.02 0.00 0.00 -0.02 -0.01 0.08 -0.09 -0.06 11 1 -0.03 0.04 0.04 -0.01 0.00 0.01 0.06 -0.07 -0.04 12 1 0.05 0.06 -0.01 0.02 0.04 0.00 0.07 0.03 0.10 13 1 0.07 -0.08 0.00 0.03 -0.03 0.00 0.05 -0.10 0.07 14 8 -0.04 -0.10 -0.06 -0.01 -0.06 -0.03 -0.03 0.01 -0.07 15 6 -0.02 0.00 -0.01 0.00 0.02 -0.01 -0.03 0.00 0.02 16 6 -0.02 -0.02 0.01 0.04 0.06 -0.10 -0.06 -0.08 0.02 17 6 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.09 -0.03 0.02 18 6 -0.01 0.01 -0.03 -0.02 0.01 -0.02 -0.14 0.05 -0.15 19 1 0.09 0.03 0.03 -0.01 0.01 -0.02 -0.45 0.14 -0.31 20 1 0.01 0.03 -0.12 -0.02 0.01 -0.02 -0.15 -0.06 0.13 21 6 0.01 0.02 0.00 -0.08 -0.09 0.15 -0.01 0.04 0.03 22 6 0.02 0.02 -0.01 -0.08 -0.09 0.15 0.05 0.06 -0.01 23 7 0.01 0.00 -0.01 0.01 0.00 -0.01 0.04 -0.04 -0.01 24 1 0.05 0.00 -0.04 0.01 0.00 -0.01 0.15 -0.03 -0.11 25 6 0.00 -0.01 0.03 0.09 0.10 -0.14 0.00 0.01 0.02 26 6 0.02 -0.01 -0.01 -0.03 -0.06 0.08 0.01 -0.04 0.00 27 6 0.02 -0.01 -0.01 -0.02 -0.05 0.06 0.02 -0.02 -0.04 28 6 0.00 -0.02 0.02 0.09 0.09 -0.14 0.02 -0.02 0.02 29 1 0.00 -0.06 0.06 0.28 0.29 -0.46 0.05 -0.07 0.07 30 1 0.02 -0.01 -0.01 0.01 -0.01 0.00 0.03 -0.02 -0.05 31 1 0.00 -0.02 -0.01 -0.02 -0.05 0.05 -0.03 -0.08 0.02 32 1 -0.04 -0.03 0.06 0.25 0.30 -0.45 -0.08 0.01 0.06 33 6 -0.06 0.10 0.01 0.03 0.01 0.05 -0.02 -0.02 -0.01 34 6 -0.06 0.15 0.02 0.01 0.00 0.05 0.00 -0.03 -0.02 35 6 0.11 -0.20 -0.07 -0.02 -0.02 -0.02 0.00 0.02 0.02 36 6 -0.04 0.10 0.06 0.00 0.01 -0.05 0.01 0.01 0.01 37 6 -0.05 0.15 0.07 -0.03 0.01 -0.05 0.01 -0.01 0.00 38 6 0.04 -0.13 -0.05 0.03 0.01 0.02 -0.01 -0.01 -0.01 39 1 0.14 -0.46 -0.17 0.09 0.04 0.02 -0.03 0.01 -0.01 40 8 0.04 -0.02 0.00 -0.05 -0.03 -0.01 0.02 0.02 0.00 41 6 0.01 0.00 -0.03 -0.01 -0.02 0.04 0.02 0.01 -0.01 42 8 -0.02 0.00 0.00 0.02 0.02 0.00 0.01 0.00 -0.01 43 1 0.00 0.00 -0.03 -0.01 -0.02 0.07 0.02 0.01 -0.02 44 1 0.01 0.01 -0.04 -0.01 -0.02 0.05 0.02 0.01 -0.01 45 1 0.28 -0.50 -0.18 -0.08 -0.06 -0.02 -0.01 0.05 0.03 46 1 -0.08 0.21 0.03 -0.01 -0.01 0.09 0.02 -0.04 -0.04 47 1 -0.02 -0.04 -0.01 -0.07 0.03 0.01 -0.03 0.05 0.02 48 1 -0.08 0.08 0.06 -0.03 0.04 0.00 0.00 0.06 -0.31 31 32 33 A A A Frequencies -- 475.4555 526.1195 555.8111 Red. masses -- 6.5363 4.1783 5.7844 Frc consts -- 0.8706 0.6814 1.0528 IR Inten -- 23.9353 2.8010 6.3512 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 -0.03 -0.05 -0.02 0.08 0.01 0.00 0.02 2 7 0.07 -0.19 0.04 -0.02 0.09 0.03 -0.03 0.06 0.05 3 6 0.13 -0.05 0.16 0.09 0.12 -0.10 -0.11 0.03 0.05 4 6 0.05 -0.09 0.07 -0.04 0.14 -0.07 -0.04 0.03 -0.01 5 7 -0.02 0.01 -0.03 0.00 -0.04 -0.02 -0.01 -0.01 -0.01 6 6 -0.07 -0.03 -0.08 -0.03 -0.06 0.05 0.02 0.00 -0.01 7 8 -0.13 0.07 -0.09 0.05 0.00 -0.01 0.00 -0.01 0.00 8 6 0.02 -0.01 0.02 0.00 -0.06 -0.03 0.00 -0.01 -0.01 9 1 0.01 0.01 0.04 0.00 -0.06 -0.04 0.00 -0.01 -0.01 10 1 0.02 0.00 0.05 0.00 -0.05 -0.05 0.00 -0.01 -0.01 11 1 0.06 -0.06 0.00 -0.01 -0.03 -0.03 -0.01 -0.01 -0.01 12 1 0.00 -0.23 0.00 -0.09 -0.01 0.11 0.02 0.20 -0.09 13 1 -0.01 -0.15 0.00 -0.19 0.38 -0.02 0.09 -0.11 -0.02 14 8 0.07 0.23 0.08 0.03 -0.09 0.09 0.01 -0.02 -0.04 15 6 -0.01 -0.16 -0.07 -0.12 0.05 -0.01 0.13 0.09 -0.11 16 6 0.02 -0.08 -0.11 -0.10 -0.07 -0.10 0.04 -0.06 -0.04 17 6 -0.04 0.02 -0.08 -0.13 -0.05 -0.07 -0.06 -0.09 0.07 18 6 0.00 -0.02 -0.04 0.00 -0.07 -0.06 0.01 -0.06 0.00 19 1 0.00 -0.04 -0.04 0.22 -0.02 0.07 0.10 0.04 0.06 20 1 0.03 -0.07 -0.04 0.11 -0.16 -0.28 0.08 -0.11 -0.12 21 6 -0.01 0.10 0.10 0.01 0.11 0.06 0.03 0.05 0.00 22 6 0.03 0.07 0.14 0.06 0.11 0.08 0.10 0.06 -0.05 23 7 0.12 -0.06 0.00 0.05 -0.07 0.00 0.04 -0.12 0.07 24 1 0.24 -0.19 0.03 0.19 -0.24 0.05 0.03 -0.27 0.24 25 6 -0.09 0.07 -0.03 -0.02 0.09 0.05 -0.04 -0.01 -0.05 26 6 -0.11 0.00 -0.06 0.00 -0.04 -0.02 -0.08 0.00 -0.01 27 6 -0.09 -0.02 -0.04 0.04 -0.06 -0.02 -0.07 0.04 -0.06 28 6 0.04 0.08 0.04 0.08 -0.01 0.04 -0.02 0.05 0.06 29 1 0.19 0.05 0.01 0.18 -0.09 0.09 -0.03 -0.03 0.17 30 1 -0.07 -0.09 -0.10 0.04 -0.10 -0.03 -0.07 -0.03 -0.06 31 1 -0.11 0.01 -0.10 -0.06 -0.09 -0.06 -0.09 -0.04 0.11 32 1 -0.20 0.19 -0.12 -0.15 0.14 0.04 -0.15 -0.04 0.03 33 6 -0.03 0.00 0.03 -0.05 0.01 0.03 0.22 0.07 0.02 34 6 -0.06 0.13 0.07 0.02 -0.08 0.00 0.21 0.11 0.03 35 6 0.05 -0.12 -0.03 -0.02 0.03 0.04 0.07 0.07 -0.15 36 6 0.03 -0.01 -0.02 0.01 0.05 0.00 -0.05 -0.03 -0.03 37 6 -0.03 0.07 0.01 0.02 -0.03 -0.02 -0.07 -0.01 0.01 38 6 -0.01 0.02 0.00 0.00 -0.04 -0.02 0.12 0.01 0.18 39 1 0.05 -0.05 -0.03 0.01 -0.03 -0.01 0.18 0.03 0.18 40 8 0.01 -0.02 -0.01 0.00 0.03 -0.01 -0.12 -0.07 -0.02 41 6 0.02 0.01 -0.01 0.03 0.01 0.00 -0.15 -0.05 0.01 42 8 0.01 0.05 0.01 0.04 0.00 -0.02 -0.11 -0.05 0.00 43 1 0.02 0.00 0.01 0.03 0.01 0.00 -0.17 -0.05 0.02 44 1 0.01 0.01 -0.02 0.03 0.00 0.01 -0.14 -0.03 0.01 45 1 0.08 -0.24 -0.07 -0.05 0.03 0.04 0.08 0.07 -0.15 46 1 -0.09 0.23 0.08 0.06 -0.13 -0.05 0.14 0.06 0.18 47 1 -0.09 -0.12 -0.05 -0.24 0.13 0.02 0.10 0.14 -0.10 48 1 0.00 -0.08 -0.04 -0.04 0.05 0.11 0.01 -0.03 0.01 34 35 36 A A A Frequencies -- 577.4703 585.7038 588.4526 Red. masses -- 6.1611 3.8429 4.6821 Frc consts -- 1.2105 0.7767 0.9552 IR Inten -- 5.0193 3.0763 6.8523 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.03 0.02 0.05 -0.01 0.00 0.11 -0.08 -0.02 2 7 0.06 -0.06 -0.05 0.01 0.01 -0.02 0.03 -0.01 -0.07 3 6 0.07 -0.04 0.10 -0.07 -0.01 0.05 -0.13 -0.04 0.11 4 6 0.05 -0.12 0.05 -0.01 -0.01 0.02 -0.01 -0.04 0.05 5 7 0.04 -0.01 -0.04 -0.01 0.01 0.01 -0.01 0.04 0.02 6 6 -0.09 -0.04 0.03 0.04 0.03 -0.04 0.05 0.02 -0.07 7 8 0.00 0.01 -0.05 -0.02 -0.01 0.01 -0.06 0.01 0.00 8 6 0.03 -0.07 -0.02 -0.01 0.03 0.01 -0.03 0.09 0.03 9 1 0.02 -0.04 0.01 -0.01 0.02 0.00 -0.04 0.09 0.03 10 1 0.03 -0.09 -0.01 -0.01 0.03 0.01 -0.03 0.07 0.03 11 1 0.04 -0.11 -0.02 -0.01 0.03 0.01 -0.04 0.10 0.03 12 1 0.04 -0.17 0.03 0.03 0.11 -0.07 0.07 0.20 -0.16 13 1 0.01 -0.18 0.00 0.10 -0.14 0.01 0.21 -0.33 0.01 14 8 0.08 0.07 0.05 0.00 0.00 -0.04 0.02 0.00 -0.08 15 6 -0.07 0.01 -0.10 -0.03 0.01 -0.02 -0.06 0.03 -0.03 16 6 -0.09 0.09 -0.06 -0.04 -0.02 -0.01 -0.05 0.03 -0.06 17 6 -0.15 0.10 0.03 -0.07 -0.05 0.06 0.04 -0.08 -0.06 18 6 -0.09 0.16 0.03 0.03 -0.03 0.05 0.09 -0.17 0.00 19 1 -0.01 0.26 0.08 0.09 0.08 0.10 0.09 -0.21 -0.01 20 1 -0.05 0.16 -0.10 0.10 -0.10 -0.06 0.12 -0.22 0.02 21 6 -0.10 0.04 -0.05 0.04 0.08 -0.09 0.06 -0.05 0.04 22 6 -0.05 0.06 -0.05 -0.06 -0.04 0.11 -0.08 0.10 -0.05 23 7 -0.14 0.04 0.01 0.03 0.03 -0.07 -0.13 0.01 -0.01 24 1 -0.24 0.03 0.11 0.12 0.09 -0.21 -0.16 -0.05 0.07 25 6 0.13 0.09 0.11 -0.06 -0.05 0.15 -0.04 0.17 0.02 26 6 0.19 -0.11 0.06 0.11 0.10 -0.18 -0.08 0.05 0.09 27 6 0.15 -0.08 0.00 -0.08 -0.13 0.18 0.20 0.01 0.02 28 6 -0.04 -0.18 -0.11 0.08 0.06 -0.13 0.12 -0.07 0.09 29 1 -0.04 -0.22 -0.06 0.11 0.06 -0.14 0.07 -0.06 0.10 30 1 0.11 0.10 0.10 -0.18 -0.24 0.37 0.25 -0.05 -0.08 31 1 0.07 -0.20 0.02 0.21 0.23 -0.42 -0.24 -0.08 0.04 32 1 0.12 0.05 0.16 -0.06 -0.02 0.10 -0.01 0.14 0.05 33 6 0.03 0.03 0.04 -0.01 0.04 0.02 -0.05 0.05 0.03 34 6 0.13 0.03 0.03 0.05 -0.01 0.00 0.01 -0.04 0.00 35 6 0.06 0.05 -0.04 0.01 0.02 -0.01 -0.01 0.01 0.02 36 6 0.00 0.02 -0.01 0.00 0.02 0.00 0.00 0.03 0.01 37 6 -0.04 -0.04 0.00 0.00 -0.03 -0.01 0.01 -0.04 -0.02 38 6 0.02 -0.03 0.09 0.01 -0.02 0.02 0.00 -0.03 -0.01 39 1 0.07 -0.02 0.08 0.03 -0.03 0.02 0.01 -0.04 -0.01 40 8 -0.06 -0.01 -0.03 -0.02 0.00 -0.01 0.00 0.02 -0.01 41 6 -0.05 -0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 42 8 -0.02 -0.01 -0.03 0.00 -0.01 -0.01 0.02 0.00 -0.01 43 1 -0.06 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 44 1 -0.05 -0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 45 1 0.05 0.02 -0.04 0.02 0.00 -0.01 -0.01 -0.02 0.01 46 1 0.14 -0.02 0.03 0.07 -0.07 -0.02 0.05 -0.12 -0.04 47 1 -0.15 0.02 -0.08 -0.05 0.01 -0.02 -0.11 0.00 -0.02 48 1 -0.08 0.13 0.06 0.09 -0.10 -0.01 0.15 -0.18 -0.02 37 38 39 A A A Frequencies -- 605.2403 611.6581 628.7876 Red. masses -- 4.7266 4.7383 5.6938 Frc consts -- 1.0201 1.0444 1.3264 IR Inten -- 4.5909 5.4177 3.3230 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.07 0.08 -0.12 0.03 -0.01 0.09 -0.04 0.00 2 7 0.07 0.07 -0.03 0.04 0.00 -0.01 -0.04 -0.06 0.04 3 6 -0.15 -0.03 0.15 0.03 -0.01 0.06 0.05 -0.04 -0.12 4 6 -0.06 -0.08 0.00 0.02 -0.06 0.02 0.01 -0.01 -0.02 5 7 -0.02 0.00 -0.05 0.04 0.01 -0.05 -0.04 0.00 0.05 6 6 -0.02 0.01 -0.02 -0.13 -0.08 0.09 0.10 0.08 -0.08 7 8 0.03 -0.07 -0.02 0.03 0.03 -0.05 -0.02 -0.02 0.04 8 6 0.01 -0.03 -0.01 0.02 -0.05 -0.01 -0.02 0.08 0.04 9 1 0.02 0.01 0.03 0.00 0.00 0.03 0.00 0.05 0.01 10 1 0.02 -0.01 0.02 0.02 -0.08 -0.01 -0.02 0.12 0.05 11 1 0.04 -0.09 -0.02 0.02 -0.08 -0.01 -0.01 0.08 0.03 12 1 0.04 0.21 -0.20 0.01 -0.09 0.01 -0.03 -0.15 0.03 13 1 0.18 -0.42 -0.06 0.00 -0.11 -0.02 -0.07 0.15 0.02 14 8 0.02 0.05 -0.08 0.04 0.05 0.03 -0.08 -0.01 -0.02 15 6 0.00 0.07 0.00 0.04 0.04 0.11 -0.14 -0.09 0.06 16 6 0.01 0.00 -0.07 -0.02 -0.08 0.14 -0.02 0.02 0.01 17 6 -0.06 0.06 -0.02 0.09 -0.02 -0.05 0.05 0.10 -0.08 18 6 0.04 0.05 0.10 -0.07 -0.01 -0.16 0.08 0.01 0.12 19 1 0.09 0.04 0.13 -0.14 -0.11 -0.21 0.03 -0.09 0.07 20 1 0.10 -0.02 0.05 -0.16 0.07 -0.03 0.06 0.01 0.18 21 6 -0.06 0.06 0.01 0.05 -0.07 0.04 -0.04 0.01 0.02 22 6 0.11 0.00 0.03 -0.04 -0.05 0.01 0.05 -0.03 0.05 23 7 0.10 -0.06 0.05 0.02 0.04 -0.07 0.07 0.03 0.02 24 1 0.11 -0.17 0.16 0.08 0.14 -0.24 0.08 0.02 0.03 25 6 0.07 -0.06 -0.04 -0.05 -0.02 -0.03 0.05 -0.05 -0.04 26 6 0.03 -0.11 0.00 -0.07 0.07 0.00 0.01 -0.08 0.02 27 6 -0.11 0.02 -0.10 0.01 0.02 0.04 -0.06 0.03 -0.07 28 6 -0.10 0.01 -0.01 0.05 0.04 0.05 -0.07 0.00 0.02 29 1 -0.02 -0.04 0.03 0.04 0.11 -0.03 -0.01 0.01 -0.02 30 1 -0.11 0.11 -0.09 0.05 -0.04 -0.04 -0.03 0.12 -0.12 31 1 0.09 -0.09 0.11 -0.04 0.10 -0.05 0.07 -0.04 0.08 32 1 -0.03 -0.02 -0.05 0.03 -0.01 -0.08 0.04 0.00 -0.11 33 6 -0.08 0.14 0.03 -0.07 0.22 0.06 -0.14 0.06 0.08 34 6 -0.09 -0.11 -0.03 0.10 -0.05 -0.06 0.19 0.05 0.00 35 6 -0.10 -0.01 0.05 0.03 0.08 -0.03 0.19 0.09 0.02 36 6 -0.04 0.06 0.02 -0.05 0.10 0.05 0.06 0.10 0.05 37 6 0.08 -0.07 -0.04 0.05 -0.15 -0.03 -0.06 -0.15 0.00 38 6 0.02 -0.02 -0.08 0.03 -0.06 0.00 -0.11 -0.09 0.07 39 1 0.02 -0.08 -0.10 0.05 -0.15 -0.03 -0.08 -0.14 0.05 40 8 0.04 0.04 0.03 -0.04 0.03 0.00 -0.10 0.02 -0.08 41 6 0.05 0.01 0.04 -0.04 -0.01 0.00 -0.05 0.01 -0.08 42 8 0.03 -0.02 0.02 -0.03 -0.05 -0.02 0.01 0.01 -0.10 43 1 0.06 0.01 0.01 -0.05 0.00 -0.01 -0.05 0.00 -0.02 44 1 0.05 0.00 0.03 -0.04 -0.01 0.00 -0.05 0.01 -0.06 45 1 -0.08 -0.10 0.02 0.15 -0.04 -0.08 0.26 -0.01 -0.01 46 1 -0.01 -0.31 -0.08 0.23 -0.35 -0.18 0.34 -0.06 -0.21 47 1 -0.08 0.10 0.02 0.12 -0.03 0.09 -0.16 -0.11 0.07 48 1 0.11 0.07 0.13 -0.18 0.28 0.02 0.12 -0.26 -0.05 40 41 42 A A A Frequencies -- 657.0591 666.8580 698.9854 Red. masses -- 4.9624 4.7480 5.2272 Frc consts -- 1.2623 1.2440 1.5047 IR Inten -- 2.9619 11.4551 6.0820 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.17 0.09 -0.04 -0.09 -0.05 0.01 -0.10 0.01 2 7 0.04 0.02 0.14 -0.08 -0.09 0.07 -0.02 -0.02 -0.02 3 6 0.08 -0.11 -0.11 0.14 -0.06 -0.16 -0.04 0.02 -0.02 4 6 -0.05 -0.17 -0.15 0.09 -0.06 0.02 0.01 0.08 0.05 5 7 -0.11 0.01 -0.07 0.00 0.01 0.06 0.02 0.00 0.04 6 6 -0.03 0.10 0.04 0.07 0.05 -0.06 0.06 -0.02 -0.06 7 8 0.11 -0.10 0.04 -0.05 0.02 0.02 -0.06 0.02 -0.02 8 6 0.00 0.04 0.03 -0.02 0.08 0.04 -0.01 0.02 0.01 9 1 0.07 0.10 0.13 -0.01 0.05 0.01 -0.03 -0.01 -0.05 10 1 0.03 0.18 0.18 -0.02 0.08 0.03 -0.02 -0.02 -0.05 11 1 0.13 -0.17 -0.01 -0.02 0.10 0.04 -0.06 0.11 0.02 12 1 -0.12 -0.41 -0.14 -0.01 -0.35 0.15 0.03 0.15 0.05 13 1 -0.16 -0.09 -0.17 -0.13 0.21 0.06 0.04 0.09 0.07 14 8 -0.14 0.11 -0.04 -0.08 0.00 0.03 -0.01 -0.04 -0.01 15 6 0.06 0.03 0.09 0.05 0.02 -0.06 0.03 -0.03 0.04 16 6 -0.04 -0.09 0.00 0.08 0.08 -0.12 -0.11 -0.13 0.21 17 6 -0.04 -0.01 -0.06 -0.04 -0.04 0.08 0.05 0.12 -0.17 18 6 0.04 -0.01 0.02 -0.02 0.01 0.03 0.04 -0.06 0.00 19 1 -0.06 -0.07 -0.04 0.07 0.12 0.09 0.10 -0.24 0.00 20 1 0.10 -0.20 0.17 0.00 0.06 -0.14 0.02 -0.02 0.00 21 6 -0.02 0.01 0.01 0.01 0.01 -0.02 -0.09 0.06 -0.01 22 6 -0.05 0.04 0.02 0.01 0.02 -0.04 -0.03 0.04 0.11 23 7 -0.03 -0.06 -0.08 -0.04 -0.03 0.04 0.05 0.06 -0.06 24 1 0.06 -0.07 -0.15 -0.11 -0.07 0.15 0.16 0.12 -0.22 25 6 -0.03 0.10 0.05 0.00 0.01 0.00 0.04 0.12 0.09 26 6 -0.01 0.02 0.01 0.01 0.01 -0.01 0.06 -0.10 0.04 27 6 0.06 -0.03 0.02 0.01 -0.01 0.01 -0.03 -0.02 -0.07 28 6 0.02 -0.04 -0.01 0.01 0.00 -0.02 -0.13 -0.09 -0.05 29 1 0.04 -0.03 -0.03 -0.04 -0.04 0.04 -0.01 -0.03 -0.17 30 1 0.07 -0.02 0.00 -0.03 -0.04 0.07 0.01 0.24 -0.13 31 1 -0.08 -0.02 -0.08 -0.03 -0.02 0.03 0.09 -0.04 -0.13 32 1 -0.03 0.13 0.02 -0.03 -0.04 0.08 0.03 0.29 -0.12 33 6 0.05 -0.02 -0.03 0.02 0.20 0.03 0.07 0.07 0.00 34 6 0.00 0.01 -0.03 -0.07 -0.02 -0.03 0.02 -0.02 -0.05 35 6 0.00 0.01 -0.04 -0.11 -0.01 -0.08 -0.07 0.05 -0.15 36 6 -0.01 -0.04 -0.01 -0.12 0.09 0.01 -0.05 -0.09 -0.05 37 6 0.00 0.05 0.02 0.12 -0.11 -0.06 0.02 0.08 0.01 38 6 0.03 0.01 -0.01 0.09 0.05 -0.02 0.12 0.02 0.01 39 1 0.01 0.05 0.00 0.11 -0.01 -0.04 0.17 -0.03 -0.01 40 8 0.01 -0.01 0.02 0.05 0.04 0.05 0.06 0.00 0.03 41 6 -0.02 -0.01 0.00 0.02 -0.01 0.06 0.00 -0.01 0.03 42 8 -0.03 -0.01 0.02 -0.02 -0.06 0.06 -0.05 -0.04 0.10 43 1 -0.02 0.00 -0.02 0.02 0.01 0.01 -0.01 0.01 -0.04 44 1 -0.02 0.00 0.00 0.02 0.00 0.04 0.01 0.01 0.01 45 1 0.01 0.09 -0.03 -0.02 -0.23 -0.16 -0.07 0.10 -0.14 46 1 -0.04 0.09 0.02 0.00 -0.37 -0.02 -0.04 -0.08 0.07 47 1 0.05 0.13 0.09 -0.02 0.03 -0.05 0.17 -0.13 0.02 48 1 0.05 0.22 0.08 -0.05 -0.27 -0.12 0.05 -0.21 0.00 43 44 45 A A A Frequencies -- 713.9480 733.6951 749.4873 Red. masses -- 5.8853 7.7893 3.7503 Frc consts -- 1.7675 2.4705 1.2412 IR Inten -- 1.9596 3.3827 15.3912 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.02 -0.02 -0.05 -0.01 -0.08 0.04 0.06 2 7 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 -0.02 -0.02 3 6 -0.05 0.04 0.03 0.00 -0.01 -0.03 -0.02 0.03 0.04 4 6 -0.05 0.09 -0.03 0.03 0.00 0.04 -0.03 0.08 -0.02 5 7 -0.01 -0.01 -0.01 0.02 0.01 0.02 -0.03 -0.03 0.01 6 6 0.01 0.00 0.01 0.01 -0.02 -0.02 0.09 0.12 -0.08 7 8 0.02 -0.01 0.01 -0.03 0.01 -0.02 0.01 -0.04 0.05 8 6 0.01 -0.03 -0.02 -0.01 0.02 0.01 0.02 -0.08 -0.03 9 1 0.01 -0.03 -0.02 -0.02 0.01 -0.01 0.04 -0.09 -0.05 10 1 0.01 -0.02 -0.02 -0.01 -0.01 -0.02 0.03 -0.04 -0.02 11 1 0.00 -0.03 -0.02 -0.03 0.06 0.02 0.03 -0.08 -0.04 12 1 -0.02 0.18 -0.04 0.03 -0.01 0.04 -0.01 0.13 0.01 13 1 0.01 0.05 -0.02 0.02 0.02 0.04 0.00 0.09 0.00 14 8 0.02 -0.01 -0.01 -0.02 -0.01 -0.01 0.03 -0.01 0.02 15 6 0.06 -0.07 -0.04 0.08 0.04 0.06 0.03 -0.11 -0.07 16 6 -0.01 -0.07 0.07 0.04 0.00 0.00 0.03 -0.10 -0.01 17 6 0.02 0.03 -0.03 0.00 -0.01 0.00 0.01 0.07 0.00 18 6 0.02 0.01 0.01 -0.01 -0.04 -0.03 -0.05 0.17 0.13 19 1 -0.03 -0.05 -0.02 0.06 -0.03 0.02 0.12 0.21 0.23 20 1 0.01 -0.01 0.08 0.00 -0.03 -0.10 -0.04 0.26 -0.08 21 6 -0.03 0.01 -0.01 -0.03 0.02 -0.01 0.05 0.01 -0.06 22 6 -0.03 0.02 0.02 0.00 0.04 0.03 -0.05 -0.05 -0.03 23 7 0.00 -0.01 -0.04 0.00 -0.01 0.00 -0.01 -0.12 -0.10 24 1 0.04 0.02 -0.10 0.02 -0.02 0.00 0.02 -0.12 -0.14 25 6 -0.01 0.07 0.04 0.01 0.07 0.05 -0.06 0.00 -0.01 26 6 0.00 0.00 0.02 0.03 -0.02 0.00 -0.11 0.06 0.06 27 6 0.02 -0.01 0.00 -0.02 -0.01 -0.02 0.09 0.00 0.05 28 6 -0.04 -0.05 -0.03 -0.05 -0.03 -0.05 0.04 -0.04 0.07 29 1 -0.02 -0.01 -0.07 -0.05 -0.05 -0.04 0.05 0.08 -0.09 30 1 0.03 0.06 -0.03 -0.05 0.06 0.03 0.25 0.05 -0.25 31 1 -0.02 0.00 -0.08 -0.01 -0.05 -0.02 0.00 0.21 -0.27 32 1 0.00 0.12 -0.02 -0.05 0.09 0.04 0.16 0.13 -0.26 33 6 0.10 -0.20 -0.07 0.01 0.04 -0.02 -0.03 0.07 0.02 34 6 -0.08 0.14 0.06 0.01 -0.01 0.02 0.00 -0.01 0.01 35 6 0.05 -0.15 -0.03 0.09 -0.03 0.21 -0.02 0.02 0.03 36 6 -0.14 0.32 0.11 0.12 0.04 0.00 0.02 -0.04 -0.02 37 6 0.13 -0.30 -0.10 0.13 0.05 -0.01 0.01 0.02 0.00 38 6 -0.05 0.13 0.05 0.06 0.09 -0.21 0.01 0.00 -0.01 39 1 -0.19 0.45 0.17 0.11 0.17 -0.20 0.07 -0.13 -0.06 40 8 -0.01 0.05 0.00 -0.01 -0.13 0.34 0.00 -0.01 0.03 41 6 0.01 -0.01 0.03 -0.24 -0.06 0.02 -0.01 0.00 0.00 42 8 0.02 -0.04 -0.03 -0.10 0.06 -0.34 -0.01 0.01 -0.02 43 1 0.00 -0.01 0.04 -0.20 -0.10 0.00 -0.01 -0.01 0.00 44 1 0.01 0.00 0.01 -0.40 -0.17 0.00 -0.03 -0.01 0.00 45 1 0.11 -0.33 -0.09 0.13 0.02 0.23 0.02 -0.09 -0.01 46 1 -0.09 0.15 0.09 0.06 0.05 -0.09 0.08 -0.19 -0.06 47 1 0.15 -0.07 -0.05 0.12 0.02 0.05 0.03 -0.12 -0.07 48 1 0.02 0.05 0.03 0.00 -0.08 -0.01 0.00 -0.13 0.06 46 47 48 A A A Frequencies -- 756.2780 769.1313 776.5185 Red. masses -- 1.4523 4.0817 4.7338 Frc consts -- 0.4894 1.4226 1.6818 IR Inten -- 38.9592 3.8404 2.0271 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.04 0.01 -0.03 0.00 0.00 0.03 2 7 0.00 0.01 0.00 -0.01 -0.03 0.05 -0.02 -0.04 -0.03 3 6 0.01 -0.01 -0.01 -0.04 0.01 -0.01 0.01 0.01 0.04 4 6 0.01 -0.03 0.00 -0.02 0.10 -0.02 -0.04 0.01 -0.06 5 7 0.00 0.01 0.00 0.02 0.00 0.00 -0.05 -0.01 -0.02 6 6 -0.01 -0.02 0.01 -0.04 -0.06 0.05 0.05 0.07 0.00 7 8 0.00 0.01 -0.01 0.01 0.02 -0.01 0.04 -0.02 0.06 8 6 0.00 0.02 0.01 0.00 -0.01 -0.01 0.00 -0.02 -0.01 9 1 0.00 0.02 0.01 -0.02 -0.02 -0.02 0.03 -0.01 0.02 10 1 0.00 0.01 0.01 -0.01 -0.03 -0.04 0.01 0.04 0.04 11 1 0.00 0.01 0.01 -0.03 0.04 0.00 0.05 -0.08 -0.02 12 1 0.00 -0.06 0.00 -0.01 0.17 0.01 -0.05 -0.02 -0.07 13 1 0.00 -0.03 0.00 0.00 0.12 0.01 -0.04 -0.01 -0.07 14 8 -0.01 0.00 0.00 -0.02 -0.01 -0.02 0.04 0.01 0.03 15 6 -0.02 0.04 -0.01 0.12 -0.08 0.00 -0.14 -0.06 -0.12 16 6 -0.02 0.03 0.00 0.13 -0.02 -0.04 -0.13 -0.01 0.07 17 6 -0.01 -0.02 0.01 0.06 0.01 0.03 0.03 0.08 -0.12 18 6 0.00 -0.03 -0.02 0.06 0.02 0.01 0.03 0.03 0.01 19 1 -0.01 -0.02 -0.02 -0.14 -0.06 -0.12 -0.02 -0.12 -0.04 20 1 0.01 -0.04 -0.01 -0.01 0.03 0.23 -0.02 0.06 0.11 21 6 0.01 0.01 0.00 -0.12 -0.11 0.11 -0.09 -0.13 0.22 22 6 0.06 0.05 -0.08 0.05 0.14 -0.14 0.09 0.06 -0.16 23 7 -0.01 0.02 0.04 0.01 -0.09 0.02 -0.03 0.05 0.03 24 1 -0.02 0.01 0.06 0.01 -0.14 0.06 -0.05 0.05 0.05 25 6 -0.02 -0.06 0.05 -0.04 0.13 0.12 0.00 -0.11 -0.04 26 6 -0.01 -0.04 0.03 0.03 0.07 -0.05 0.05 0.05 -0.10 27 6 -0.04 -0.03 0.05 -0.04 -0.06 0.06 -0.02 -0.03 0.08 28 6 -0.02 -0.01 0.04 -0.07 -0.06 -0.14 0.09 0.08 0.02 29 1 0.19 0.20 -0.29 -0.02 0.10 -0.35 0.22 0.19 -0.17 30 1 0.23 0.28 -0.44 -0.01 0.12 0.00 0.00 -0.12 0.06 31 1 0.27 0.28 -0.42 -0.10 -0.03 -0.07 -0.05 -0.09 0.23 32 1 0.16 0.15 -0.28 -0.21 0.03 0.31 -0.16 -0.39 0.35 33 6 0.01 -0.02 -0.01 -0.04 0.07 0.02 0.01 -0.01 0.02 34 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 0.01 0.01 35 6 0.00 -0.01 0.00 0.00 0.03 0.08 -0.04 0.01 -0.10 36 6 0.00 0.01 0.00 0.04 -0.05 0.01 -0.03 0.01 -0.05 37 6 0.00 0.00 0.00 -0.04 0.00 0.01 0.05 0.02 -0.01 38 6 0.00 0.00 0.00 -0.04 -0.01 0.01 0.06 0.02 0.00 39 1 -0.01 0.04 0.02 0.01 -0.25 -0.08 0.10 0.10 0.03 40 8 0.00 0.00 0.00 -0.04 0.01 -0.07 0.07 -0.01 0.12 41 6 0.00 0.00 0.00 0.02 0.01 -0.02 -0.03 -0.01 0.03 42 8 0.00 0.00 0.00 0.03 0.02 0.02 -0.04 -0.01 -0.04 43 1 0.00 0.00 0.00 0.02 0.00 0.03 -0.02 0.00 -0.04 44 1 0.00 0.00 0.00 0.04 0.01 0.01 -0.06 -0.03 -0.01 45 1 -0.02 0.02 0.01 0.10 -0.16 0.01 -0.09 -0.01 -0.10 46 1 -0.02 0.05 0.02 0.11 -0.26 -0.14 0.00 -0.03 0.08 47 1 -0.03 0.05 -0.01 0.16 -0.11 -0.01 -0.16 -0.07 -0.11 48 1 0.00 0.02 -0.01 -0.02 0.10 -0.04 -0.01 -0.05 0.01 49 50 51 A A A Frequencies -- 785.3078 794.2164 810.8192 Red. masses -- 3.4991 4.6472 5.7552 Frc consts -- 1.2714 1.7271 2.2292 IR Inten -- 9.4549 1.6504 9.3474 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.01 0.06 -0.14 -0.09 0.02 -0.01 -0.03 -0.04 2 7 0.05 0.08 -0.06 0.01 -0.01 -0.06 0.05 -0.03 -0.08 3 6 0.01 -0.01 -0.02 0.03 0.02 0.08 -0.04 0.02 0.09 4 6 0.07 -0.07 0.11 -0.08 -0.05 -0.14 -0.09 0.08 -0.09 5 7 0.02 0.00 0.04 -0.11 -0.03 -0.04 -0.04 -0.01 -0.03 6 6 0.06 0.06 -0.13 0.15 0.17 -0.03 0.03 0.03 0.05 7 8 -0.08 -0.03 -0.04 0.06 -0.01 0.14 0.06 0.01 0.07 8 6 0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.00 -0.03 -0.02 9 1 -0.01 -0.03 -0.03 0.06 0.03 0.06 0.02 -0.01 0.01 10 1 0.00 -0.05 -0.03 0.02 0.13 0.12 0.01 0.03 0.03 11 1 -0.02 0.03 0.01 0.10 -0.17 -0.04 0.03 -0.07 -0.03 12 1 0.08 -0.05 0.09 -0.11 -0.15 -0.18 -0.07 0.15 -0.12 13 1 0.07 -0.07 0.11 -0.09 -0.11 -0.17 -0.02 -0.01 -0.10 14 8 -0.01 -0.01 -0.01 0.07 0.06 0.06 0.06 0.02 0.01 15 6 0.04 0.10 0.20 0.10 0.04 -0.08 -0.09 -0.18 0.32 16 6 0.03 -0.03 -0.03 0.03 0.03 0.07 0.14 0.12 -0.15 17 6 0.01 0.03 -0.07 0.04 -0.04 -0.01 -0.01 -0.07 0.09 18 6 -0.08 0.02 0.02 -0.09 -0.14 -0.14 -0.04 -0.04 -0.05 19 1 0.27 0.03 0.22 0.22 -0.15 0.03 0.02 0.09 0.00 20 1 -0.05 0.14 -0.34 -0.08 -0.01 -0.42 -0.01 -0.04 -0.14 21 6 -0.05 -0.05 0.10 -0.01 -0.01 -0.01 0.01 0.01 -0.04 22 6 0.04 0.04 -0.07 0.01 0.03 0.02 0.00 0.02 0.00 23 7 -0.01 -0.08 -0.03 0.01 0.09 0.06 0.00 0.00 0.05 24 1 0.02 -0.12 -0.02 -0.04 0.14 0.06 -0.06 -0.02 0.12 25 6 -0.01 0.01 0.01 0.02 0.04 0.03 0.00 0.03 0.03 26 6 0.01 0.03 -0.04 0.04 -0.03 0.00 0.00 -0.01 0.01 27 6 -0.02 -0.03 0.03 -0.05 0.00 -0.02 -0.02 0.00 -0.01 28 6 0.02 0.02 -0.01 -0.06 -0.02 -0.05 -0.04 -0.03 -0.03 29 1 0.09 0.09 -0.13 -0.07 -0.02 -0.05 -0.08 -0.03 -0.02 30 1 0.01 -0.02 -0.01 -0.07 0.09 0.02 0.00 0.08 -0.03 31 1 -0.06 -0.05 0.07 0.04 -0.03 0.00 0.03 0.04 -0.08 32 1 -0.12 -0.11 0.19 -0.03 0.06 0.03 0.01 0.08 -0.03 33 6 0.01 -0.05 -0.02 0.01 0.04 -0.02 -0.07 -0.07 0.06 34 6 0.01 -0.02 -0.04 -0.03 -0.02 0.02 0.07 0.07 -0.05 35 6 0.05 -0.03 -0.01 0.00 -0.02 0.12 0.03 0.10 -0.20 36 6 -0.01 0.04 0.04 0.03 -0.02 0.03 -0.03 0.00 -0.03 37 6 -0.02 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 -0.03 38 6 -0.02 -0.01 -0.03 -0.02 -0.01 0.01 0.00 0.01 -0.10 39 1 -0.10 0.16 0.03 -0.02 -0.12 -0.03 0.04 0.20 -0.04 40 8 -0.02 0.01 -0.06 -0.06 0.00 -0.08 0.09 0.01 0.09 41 6 0.00 0.00 -0.02 0.01 0.00 -0.01 -0.02 0.00 -0.01 42 8 0.00 -0.03 0.05 0.04 0.02 0.00 -0.08 -0.06 0.07 43 1 -0.01 0.01 0.00 0.01 -0.01 0.06 -0.04 0.04 -0.15 44 1 0.03 0.02 -0.01 0.03 0.01 0.03 -0.03 0.01 -0.07 45 1 0.00 0.26 0.08 0.05 -0.11 0.09 0.12 0.01 -0.24 46 1 -0.12 0.35 0.04 0.02 -0.11 -0.03 0.14 0.01 -0.15 47 1 0.02 0.11 0.21 0.22 -0.02 -0.10 -0.22 -0.29 0.35 48 1 0.04 -0.18 0.12 -0.07 -0.25 0.01 0.00 -0.01 -0.02 52 53 54 A A A Frequencies -- 828.2837 835.3122 859.0331 Red. masses -- 1.9485 3.4014 1.4967 Frc consts -- 0.7876 1.3983 0.6507 IR Inten -- 13.2776 21.9282 0.0548 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.02 -0.03 0.02 0.02 -0.01 0.00 0.01 2 7 0.00 0.02 0.00 0.02 0.05 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.02 -0.01 0.03 0.02 -0.03 0.04 0.01 0.00 0.01 5 7 0.01 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 6 6 0.00 0.00 -0.02 0.01 0.02 -0.04 0.00 0.01 -0.01 7 8 -0.01 -0.01 -0.02 -0.02 -0.01 -0.02 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 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 11 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 12 1 0.02 0.00 0.02 0.03 -0.03 0.03 0.00 -0.01 0.01 13 1 0.02 0.00 0.03 0.03 -0.04 0.04 0.00 0.00 0.01 14 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.01 0.01 0.01 0.02 0.04 0.06 -0.01 0.00 0.00 16 6 -0.04 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 17 6 -0.02 0.01 -0.03 0.01 -0.01 0.00 0.01 0.01 -0.02 18 6 0.00 -0.01 0.00 -0.02 -0.02 -0.02 0.01 0.00 0.00 19 1 0.03 -0.01 0.02 0.08 -0.02 0.04 0.00 -0.04 -0.01 20 1 0.02 -0.04 -0.03 0.00 -0.02 -0.11 -0.01 0.02 0.03 21 6 0.00 0.02 0.02 0.00 0.00 0.00 -0.04 -0.05 0.06 22 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.03 0.04 -0.06 23 7 -0.03 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.02 24 1 -0.04 0.03 -0.01 0.00 -0.01 0.01 0.01 -0.02 0.02 25 6 0.01 -0.03 -0.02 0.00 0.01 0.01 -0.05 -0.05 0.09 26 6 0.02 -0.02 -0.01 0.00 0.00 0.00 -0.02 -0.01 0.03 27 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 0.03 -0.05 28 6 0.03 0.03 0.03 -0.01 0.00 -0.01 0.04 0.04 -0.08 29 1 0.07 0.02 0.03 -0.01 0.00 -0.01 -0.22 -0.24 0.37 30 1 0.01 -0.02 -0.01 -0.01 0.01 0.00 -0.21 -0.24 0.38 31 1 0.03 -0.01 0.03 0.00 -0.01 0.00 0.10 0.13 -0.20 32 1 0.01 -0.05 0.00 -0.02 0.02 0.01 0.27 0.31 -0.48 33 6 0.03 -0.07 -0.03 0.03 -0.08 -0.02 0.00 0.00 0.00 34 6 -0.01 0.09 0.05 -0.08 0.07 -0.03 0.00 0.00 0.00 35 6 0.00 0.08 0.10 -0.10 0.09 -0.11 0.00 0.00 0.00 36 6 0.03 -0.06 0.01 0.01 -0.04 -0.06 0.00 0.00 0.00 37 6 0.01 0.03 -0.04 -0.03 -0.05 0.10 0.00 0.00 0.00 38 6 0.04 0.03 -0.10 -0.08 -0.09 0.19 0.00 0.00 0.00 39 1 0.05 0.23 -0.04 -0.25 -0.16 0.20 -0.01 0.03 0.01 40 8 -0.03 0.00 -0.05 0.05 -0.01 0.10 0.00 0.00 0.00 41 6 -0.03 -0.01 0.00 0.05 0.03 -0.02 0.00 0.00 0.00 42 8 -0.04 -0.03 0.08 0.08 0.10 -0.15 0.00 0.00 0.00 43 1 -0.04 0.00 -0.02 0.10 0.00 0.03 0.00 0.00 0.00 44 1 -0.01 0.01 -0.01 0.01 -0.02 0.01 0.00 0.00 0.00 45 1 0.33 -0.62 -0.14 0.11 -0.53 -0.33 0.00 -0.01 0.00 46 1 0.26 -0.46 -0.21 0.07 -0.45 -0.10 0.00 0.00 0.00 47 1 0.00 0.03 0.01 0.03 0.06 0.06 -0.01 0.00 0.00 48 1 0.02 0.01 0.03 0.01 0.01 0.05 -0.01 0.00 0.01 55 56 57 A A A Frequencies -- 873.2917 883.6413 902.9380 Red. masses -- 2.2388 2.3038 3.3007 Frc consts -- 1.0060 1.0598 1.5855 IR Inten -- 14.3095 6.9682 1.4183 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.01 0.03 -0.07 -0.04 -0.06 0.18 0.10 2 7 -0.02 0.03 -0.01 0.01 -0.04 0.01 -0.02 -0.03 0.02 3 6 0.02 0.01 0.00 -0.01 -0.01 0.02 0.00 -0.03 -0.01 4 6 0.02 -0.05 0.01 -0.04 0.04 -0.06 0.07 0.07 0.11 5 7 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.04 0.01 6 6 0.00 0.01 0.00 0.01 -0.05 0.05 -0.02 0.15 -0.10 7 8 0.00 0.00 0.00 0.02 0.03 0.03 -0.03 -0.06 -0.05 8 6 0.00 0.00 0.00 -0.01 0.03 0.02 0.04 -0.12 -0.05 9 1 0.01 0.01 0.01 -0.01 0.02 0.00 0.03 -0.09 -0.04 10 1 0.00 0.01 0.02 -0.01 0.03 0.01 0.04 -0.11 -0.04 11 1 0.01 -0.02 0.00 -0.02 0.06 0.02 0.05 -0.15 -0.06 12 1 0.01 -0.08 0.00 -0.04 0.04 -0.05 0.07 0.09 0.16 13 1 0.00 -0.05 0.00 -0.03 0.02 -0.07 0.05 0.17 0.16 14 8 0.01 0.00 0.01 0.00 0.01 -0.01 -0.02 -0.02 -0.01 15 6 -0.06 0.04 -0.06 0.06 0.00 0.02 0.05 -0.12 -0.05 16 6 -0.01 0.00 0.02 0.02 -0.02 -0.01 0.03 0.03 -0.01 17 6 0.03 -0.02 0.02 0.01 0.03 0.00 -0.01 -0.07 0.03 18 6 0.02 0.01 0.01 -0.01 0.04 0.02 0.06 -0.09 -0.05 19 1 -0.03 -0.02 -0.02 -0.02 0.08 0.02 -0.02 -0.23 -0.11 20 1 -0.03 0.07 0.07 -0.03 0.10 -0.02 0.13 -0.32 0.14 21 6 0.00 -0.06 -0.06 0.00 0.05 0.04 0.02 0.01 0.00 22 6 0.03 -0.01 0.03 -0.03 0.00 -0.02 -0.02 0.01 0.00 23 7 0.13 0.00 0.06 -0.10 -0.04 -0.08 -0.05 0.07 0.02 24 1 0.23 -0.09 0.07 -0.16 0.02 -0.09 -0.15 0.15 0.02 25 6 -0.03 0.03 -0.01 0.02 0.00 0.02 0.03 0.02 0.01 26 6 -0.07 0.09 0.01 0.06 -0.07 -0.01 0.04 -0.06 0.00 27 6 0.04 0.00 0.03 -0.05 0.00 -0.03 -0.05 0.00 -0.01 28 6 -0.06 -0.10 -0.08 0.04 0.07 0.06 0.01 0.04 0.02 29 1 -0.18 0.00 -0.15 0.14 0.00 0.10 0.03 -0.02 0.09 30 1 0.05 0.04 0.01 -0.05 -0.03 -0.02 -0.02 0.07 -0.06 31 1 -0.14 0.04 -0.02 0.09 -0.04 0.02 0.09 -0.01 -0.04 32 1 -0.04 0.00 0.04 0.01 0.02 -0.01 -0.04 0.00 0.07 33 6 -0.03 0.01 0.01 -0.01 0.07 0.01 -0.04 0.06 0.03 34 6 0.02 0.00 0.02 -0.03 -0.02 -0.03 0.01 0.00 0.01 35 6 -0.01 0.01 0.00 0.00 0.00 0.01 0.01 -0.03 -0.02 36 6 -0.01 0.01 -0.01 -0.01 0.01 0.02 -0.01 0.01 0.00 37 6 -0.02 0.04 0.01 -0.02 0.03 0.04 -0.01 0.02 0.01 38 6 0.04 -0.12 -0.05 0.05 -0.14 0.00 0.02 -0.07 -0.03 39 1 -0.26 0.74 0.26 -0.33 0.72 0.32 -0.14 0.34 0.13 40 8 0.01 -0.01 0.01 -0.02 -0.01 -0.01 0.01 0.00 0.01 41 6 0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 42 8 -0.01 -0.01 0.01 0.03 0.02 -0.02 0.00 0.00 0.00 43 1 0.00 0.01 -0.02 0.01 -0.01 0.04 0.00 0.01 -0.01 44 1 0.01 0.01 -0.01 0.02 0.00 0.02 0.01 0.01 -0.01 45 1 0.00 -0.12 -0.04 0.05 0.00 0.00 -0.11 0.18 0.06 46 1 0.01 0.03 0.04 -0.07 0.05 0.01 0.03 -0.04 0.00 47 1 -0.10 0.07 -0.05 0.08 -0.04 0.01 0.10 -0.17 -0.06 48 1 -0.03 0.00 -0.02 0.03 -0.11 -0.05 -0.14 0.30 0.08 58 59 60 A A A Frequencies -- 922.3292 929.5182 931.2918 Red. masses -- 1.3522 3.7041 1.3882 Frc consts -- 0.6777 1.8856 0.7094 IR Inten -- 0.5797 8.1232 0.7650 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.05 -0.03 -0.03 0.02 -0.01 0.00 2 7 0.00 0.00 -0.01 -0.04 0.06 -0.04 0.01 0.01 0.01 3 6 0.00 0.00 0.00 0.02 0.05 -0.01 0.00 -0.01 0.00 4 6 0.00 -0.01 0.00 0.01 -0.09 0.01 -0.01 0.00 -0.01 5 7 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 6 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 -0.02 0.01 7 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 8 6 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.01 0.01 9 1 0.00 0.01 0.00 0.01 0.04 0.04 -0.01 0.00 0.00 10 1 0.00 0.01 0.00 0.00 0.03 0.04 -0.01 0.00 -0.01 11 1 0.00 0.00 0.00 0.02 -0.05 -0.01 -0.01 0.03 0.01 12 1 0.00 -0.01 -0.01 0.00 -0.13 -0.03 -0.01 0.02 -0.01 13 1 0.00 -0.02 -0.01 0.00 -0.12 -0.02 0.00 0.00 -0.01 14 8 0.00 0.00 0.00 0.03 0.00 0.03 -0.01 0.00 -0.01 15 6 -0.01 0.01 0.00 -0.01 0.10 -0.08 0.01 -0.01 0.02 16 6 0.00 -0.01 0.01 0.03 -0.03 0.03 -0.01 0.00 0.00 17 6 0.01 0.01 -0.01 0.12 -0.05 0.07 -0.03 0.02 -0.02 18 6 0.01 0.01 0.00 0.07 0.03 0.03 -0.03 0.00 -0.01 19 1 -0.01 -0.01 -0.01 -0.08 -0.07 -0.07 0.04 0.03 0.03 20 1 -0.02 0.04 0.03 -0.10 0.23 0.21 0.01 -0.02 -0.09 21 6 -0.01 -0.02 0.02 0.05 -0.01 0.00 -0.02 0.00 0.00 22 6 -0.01 -0.01 0.01 -0.03 0.01 0.00 0.01 0.00 0.00 23 7 0.00 -0.01 -0.01 -0.05 -0.09 -0.09 0.02 0.02 0.02 24 1 0.01 -0.01 -0.01 -0.02 -0.10 -0.12 0.01 0.01 0.02 25 6 0.04 0.05 -0.06 0.02 0.09 0.08 0.00 -0.02 -0.02 26 6 -0.04 -0.05 0.07 0.05 -0.05 -0.02 -0.02 0.01 0.01 27 6 -0.03 -0.02 0.03 -0.11 0.00 -0.07 0.03 0.00 0.02 28 6 0.04 0.05 -0.08 -0.01 0.04 0.05 0.00 -0.01 -0.02 29 1 -0.24 -0.28 0.44 0.09 0.06 -0.02 -0.03 -0.02 0.02 30 1 0.11 0.14 -0.21 -0.14 0.02 -0.03 0.04 -0.01 0.00 31 1 0.24 0.27 -0.42 0.02 -0.09 0.06 0.00 0.03 -0.03 32 1 -0.21 -0.24 0.38 -0.05 0.17 0.01 0.00 -0.05 0.01 33 6 0.00 -0.01 0.00 -0.07 -0.07 0.02 0.01 -0.01 -0.01 34 6 0.01 0.00 0.00 0.12 0.07 0.15 -0.06 0.10 0.02 35 6 0.00 0.01 0.00 -0.01 -0.04 -0.05 0.04 -0.09 -0.03 36 6 0.00 0.00 0.00 0.00 0.02 -0.05 0.00 0.00 0.01 37 6 0.00 0.00 0.00 -0.05 0.00 -0.03 -0.01 0.02 0.01 38 6 -0.01 0.00 0.00 -0.12 -0.01 -0.08 0.02 -0.02 0.01 39 1 0.01 -0.02 -0.01 -0.12 -0.11 -0.12 -0.01 0.05 0.03 40 8 0.00 0.00 0.00 0.08 0.02 0.06 -0.01 0.00 -0.01 41 6 0.00 0.00 0.00 0.04 0.01 -0.01 0.00 0.00 0.00 42 8 0.00 0.00 0.00 -0.04 -0.03 0.04 0.01 0.00 -0.01 43 1 0.00 0.00 -0.01 0.02 0.05 -0.14 0.00 0.00 0.02 44 1 0.00 0.00 0.00 0.03 0.04 -0.09 0.01 0.00 0.01 45 1 0.00 -0.04 -0.01 -0.45 0.12 0.06 -0.21 0.57 0.20 46 1 0.00 0.03 0.01 0.28 -0.29 0.01 0.26 -0.64 -0.25 47 1 -0.01 0.02 0.00 0.02 0.13 -0.09 0.01 0.00 0.02 48 1 0.00 -0.02 0.00 -0.09 -0.03 -0.06 0.04 -0.02 0.02 61 62 63 A A A Frequencies -- 947.7190 967.2102 975.2704 Red. masses -- 3.2542 1.2312 9.2114 Frc consts -- 1.7221 0.6786 5.1621 IR Inten -- 15.7017 0.0107 37.1473 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 0.04 0.00 0.00 0.00 0.01 0.01 0.01 2 7 0.06 0.00 0.09 0.00 0.00 0.00 0.02 0.01 0.01 3 6 -0.01 -0.05 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 4 6 -0.03 0.05 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 5 7 0.02 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 8 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.03 -0.02 -0.04 0.00 0.00 0.00 -0.01 0.00 -0.01 10 1 -0.01 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.01 -0.01 11 1 -0.06 0.14 0.04 0.00 -0.01 0.00 -0.01 0.02 0.01 12 1 -0.01 0.11 -0.01 0.00 0.00 0.00 0.00 0.03 -0.01 13 1 0.01 0.05 -0.01 0.00 0.00 0.00 0.01 -0.01 0.01 14 8 -0.04 0.01 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 15 6 0.14 -0.02 -0.05 0.00 0.00 0.00 0.01 -0.01 0.01 16 6 0.02 -0.01 0.01 0.00 0.00 0.00 0.02 0.00 0.00 17 6 -0.06 0.06 -0.06 0.00 0.00 0.00 0.01 0.00 0.00 18 6 -0.13 -0.03 -0.04 0.00 0.00 0.00 -0.03 -0.01 -0.01 19 1 0.17 0.14 0.15 0.00 0.00 0.00 0.04 0.04 0.03 20 1 0.03 -0.15 -0.40 0.00 0.00 0.00 -0.01 -0.01 -0.09 21 6 -0.04 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 23 7 0.00 0.05 0.04 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.08 0.13 0.05 0.00 0.00 0.00 -0.02 0.01 0.00 25 6 -0.01 -0.05 -0.04 0.02 0.02 -0.03 0.00 0.00 0.00 26 6 -0.02 0.02 0.01 -0.03 -0.04 0.06 0.00 0.00 0.00 27 6 0.06 0.00 0.03 0.04 0.05 -0.07 0.00 0.00 0.00 28 6 0.00 -0.02 -0.02 -0.03 -0.03 0.05 0.00 0.00 0.00 29 1 -0.01 -0.02 0.00 0.20 0.23 -0.35 0.00 0.00 0.00 30 1 0.06 -0.03 0.04 -0.26 -0.30 0.47 -0.01 0.00 0.00 31 1 0.00 0.04 -0.03 0.23 0.26 -0.40 0.00 0.00 0.00 32 1 0.04 -0.10 -0.01 -0.14 -0.15 0.24 0.00 0.00 0.00 33 6 -0.07 0.01 0.03 0.00 0.00 0.00 -0.05 -0.02 -0.02 34 6 0.15 -0.01 0.12 0.00 0.00 0.00 0.05 0.02 -0.02 35 6 -0.04 0.01 -0.02 0.00 0.00 0.00 0.02 0.00 0.05 36 6 0.00 0.02 -0.04 0.00 0.00 0.00 0.04 -0.01 -0.04 37 6 -0.05 -0.02 -0.02 0.00 0.00 0.00 -0.07 0.02 -0.02 38 6 -0.13 -0.04 -0.08 0.00 0.00 0.00 -0.03 -0.04 0.04 39 1 -0.25 -0.01 -0.06 0.00 0.00 0.00 -0.16 0.00 0.08 40 8 0.05 0.01 0.07 0.00 0.00 0.00 0.22 0.13 -0.24 41 6 0.05 0.02 -0.04 0.00 0.00 0.00 0.10 -0.16 0.58 42 8 -0.02 -0.02 0.03 0.00 0.00 0.00 -0.29 0.00 -0.23 43 1 0.03 0.06 -0.15 0.00 0.00 0.00 0.08 -0.12 0.47 44 1 0.04 0.04 -0.09 0.00 0.00 0.00 0.04 -0.02 0.09 45 1 -0.33 -0.23 -0.05 0.00 0.00 0.00 0.09 -0.06 0.02 46 1 0.07 0.16 0.19 0.00 0.00 0.00 0.08 0.11 -0.11 47 1 0.28 0.02 -0.08 0.00 0.00 0.00 0.05 0.01 0.00 48 1 0.18 -0.03 0.11 0.00 0.00 0.00 0.04 0.00 0.03 64 65 66 A A A Frequencies -- 1000.2509 1018.5073 1020.4057 Red. masses -- 2.3508 3.2012 2.9370 Frc consts -- 1.3857 1.9566 1.8018 IR Inten -- 5.0239 2.3789 7.1086 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.06 -0.04 0.04 0.18 0.07 0.11 -0.05 2 7 0.04 -0.06 -0.04 0.02 0.08 0.03 -0.07 0.14 0.01 3 6 -0.10 -0.08 0.14 0.04 0.04 -0.04 -0.07 0.06 0.06 4 6 0.14 0.07 -0.13 -0.11 -0.07 -0.06 0.13 -0.08 -0.04 5 7 -0.01 -0.06 0.03 0.08 -0.10 0.03 0.00 -0.04 0.00 6 6 0.04 -0.01 -0.03 0.13 -0.09 -0.09 -0.04 -0.04 0.03 7 8 -0.02 0.00 -0.01 -0.06 -0.01 -0.04 0.00 0.00 -0.03 8 6 -0.01 0.04 0.05 0.02 0.12 0.10 -0.02 0.04 0.03 9 1 0.00 -0.09 -0.09 -0.14 -0.02 -0.11 0.03 0.00 0.00 10 1 -0.02 0.06 -0.04 -0.03 -0.12 -0.17 -0.02 0.11 0.04 11 1 -0.05 0.20 0.05 -0.22 0.50 0.18 0.02 0.03 0.00 12 1 -0.01 -0.34 0.40 -0.05 0.10 -0.22 0.03 -0.35 0.26 13 1 -0.42 0.43 -0.25 0.09 -0.28 -0.07 -0.26 0.09 -0.16 14 8 0.00 0.00 -0.04 0.00 0.02 0.02 0.03 -0.01 0.00 15 6 0.01 0.08 0.02 -0.04 -0.11 -0.05 -0.05 -0.14 -0.06 16 6 -0.02 0.00 -0.01 0.02 0.00 -0.01 0.05 0.00 0.02 17 6 -0.02 -0.02 0.02 0.00 -0.03 0.06 0.08 0.01 -0.03 18 6 0.05 0.03 -0.03 0.00 0.06 -0.12 -0.12 -0.07 0.07 19 1 -0.11 -0.09 -0.13 -0.11 -0.10 -0.20 0.26 0.19 0.31 20 1 -0.02 0.04 0.18 -0.12 0.15 0.12 0.05 -0.11 -0.40 21 6 0.00 0.01 -0.01 0.02 -0.01 -0.01 0.04 -0.05 0.01 22 6 0.01 0.00 0.01 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 23 7 0.01 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 24 1 0.05 -0.03 0.00 -0.04 0.05 0.00 -0.07 0.05 0.01 25 6 0.00 -0.01 -0.01 0.01 0.02 0.02 0.02 0.05 0.05 26 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.01 27 6 0.01 0.00 0.01 -0.02 0.00 -0.01 -0.07 -0.01 -0.04 28 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 29 1 0.00 0.01 -0.01 0.02 0.01 -0.01 0.03 -0.03 0.02 30 1 0.01 0.00 0.01 -0.03 0.00 -0.01 -0.07 -0.02 -0.06 31 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.02 0.02 32 1 -0.01 -0.01 -0.01 0.02 0.01 0.02 0.04 0.04 0.05 33 6 0.01 -0.01 -0.01 -0.01 0.00 0.01 -0.02 0.01 0.01 34 6 0.01 0.01 0.01 -0.02 -0.01 -0.02 -0.03 -0.01 -0.02 35 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 38 6 -0.01 0.00 -0.01 0.03 0.01 0.01 0.03 0.01 0.02 39 1 -0.03 -0.03 -0.01 0.10 0.04 0.02 0.12 0.05 0.02 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 42 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 43 1 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.01 44 1 0.01 0.00 0.00 -0.02 -0.01 0.01 -0.02 -0.01 0.01 45 1 -0.03 -0.01 0.00 0.08 0.03 -0.01 0.08 0.04 0.00 46 1 0.02 -0.02 0.01 -0.03 0.03 -0.02 -0.03 0.03 -0.03 47 1 -0.03 0.11 0.02 -0.08 -0.07 -0.04 -0.01 -0.18 -0.06 48 1 -0.12 0.10 0.03 -0.07 0.23 0.22 0.21 0.06 0.04 67 68 69 A A A Frequencies -- 1040.1861 1046.0090 1075.2925 Red. masses -- 2.9780 2.3409 4.8929 Frc consts -- 1.8984 1.5091 3.3333 IR Inten -- 1.3698 3.3857 144.7697 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 -0.04 -0.05 0.00 -0.03 0.01 0.01 0.00 2 7 -0.09 0.07 -0.05 -0.08 0.03 -0.05 0.00 -0.01 0.00 3 6 -0.02 0.10 0.00 -0.01 0.08 -0.01 0.00 0.00 0.00 4 6 0.03 -0.08 -0.01 0.02 -0.06 0.00 -0.01 0.00 0.00 5 7 0.01 -0.03 -0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 6 6 0.02 -0.03 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 7 8 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 8 6 -0.02 0.04 0.01 -0.02 0.03 0.00 0.01 0.00 0.01 9 1 0.01 0.05 0.04 0.01 0.05 0.04 -0.01 -0.02 -0.02 10 1 -0.01 0.07 0.05 -0.01 0.05 0.05 0.00 -0.02 -0.02 11 1 0.02 -0.01 0.00 0.02 -0.04 -0.01 -0.01 0.03 0.01 12 1 0.01 -0.17 0.03 0.00 -0.10 0.00 0.00 0.01 -0.01 13 1 -0.07 -0.11 -0.08 -0.04 -0.09 -0.05 0.00 0.00 0.00 14 8 0.04 0.00 0.04 0.04 0.00 0.03 0.00 0.00 0.00 15 6 0.07 -0.06 0.03 0.07 -0.02 0.04 -0.01 0.00 -0.01 16 6 0.03 0.00 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 17 6 -0.06 0.03 0.00 -0.08 0.05 0.00 0.01 -0.01 -0.01 18 6 0.07 -0.03 0.04 0.09 -0.03 0.02 -0.01 0.00 0.00 19 1 -0.03 -0.11 -0.03 -0.06 -0.14 -0.08 0.01 0.02 0.02 20 1 0.11 -0.16 0.17 0.15 -0.24 0.21 -0.01 0.01 -0.02 21 6 -0.06 0.05 0.00 -0.05 0.11 0.04 0.01 -0.02 -0.01 22 6 0.00 0.02 0.01 0.01 -0.02 -0.01 0.00 0.00 0.00 23 7 0.00 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 0.01 0.00 24 1 -0.01 0.00 -0.01 -0.07 0.04 -0.01 0.01 -0.01 0.01 25 6 -0.09 -0.06 -0.09 0.05 -0.05 0.00 0.00 0.01 0.01 26 6 0.05 -0.13 -0.05 -0.06 0.14 0.05 0.00 0.00 0.00 27 6 0.17 0.04 0.12 -0.03 -0.04 -0.05 -0.01 0.00 0.00 28 6 -0.04 0.08 0.02 0.03 -0.09 -0.04 0.00 0.00 0.00 29 1 -0.34 0.24 -0.03 0.41 -0.29 0.03 -0.02 0.01 0.00 30 1 0.15 0.19 0.21 -0.01 -0.16 -0.11 -0.01 0.00 -0.01 31 1 -0.05 -0.21 -0.17 0.04 0.21 0.15 0.00 -0.01 0.00 32 1 -0.43 0.10 -0.17 0.42 -0.23 0.08 -0.01 0.01 0.01 33 6 0.00 0.02 0.01 0.01 0.01 0.00 0.03 0.00 0.03 34 6 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.02 -0.03 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.02 36 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.06 0.07 37 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.08 -0.01 -0.08 38 6 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 0.02 0.02 -0.02 39 1 -0.06 0.00 0.00 -0.08 -0.01 -0.01 0.38 0.13 -0.04 40 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.18 -0.06 0.12 41 6 0.02 0.00 0.00 0.02 0.00 0.00 0.44 0.06 -0.05 42 8 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.19 0.00 -0.09 43 1 0.01 0.00 0.00 0.01 0.00 0.01 0.23 0.14 0.00 44 1 0.02 0.01 0.00 0.02 0.01 0.00 0.50 0.14 -0.02 45 1 -0.01 -0.01 0.00 -0.02 -0.01 0.00 0.37 0.14 0.03 46 1 -0.01 0.03 0.03 0.00 0.02 0.03 0.01 0.02 -0.02 47 1 0.19 -0.21 0.02 0.18 -0.16 0.03 -0.05 -0.01 0.00 48 1 -0.11 0.06 -0.08 -0.14 0.04 -0.09 0.01 0.01 0.00 70 71 72 A A A Frequencies -- 1085.5229 1119.4252 1137.9488 Red. masses -- 2.2149 2.6358 2.0940 Frc consts -- 1.5377 1.9461 1.5976 IR Inten -- 13.2996 24.8865 6.2649 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.10 -0.12 -0.01 0.00 -0.01 0.02 -0.02 -0.01 2 7 -0.03 -0.06 -0.03 0.00 -0.01 0.00 0.02 0.06 0.02 3 6 0.04 -0.04 0.01 0.00 -0.01 0.00 0.00 -0.02 0.01 4 6 -0.08 0.00 -0.08 0.00 0.00 -0.01 0.00 -0.01 -0.02 5 7 0.05 0.01 0.05 0.00 0.01 0.01 0.00 0.06 0.03 6 6 -0.02 0.02 0.00 -0.01 0.01 0.00 -0.06 0.06 0.02 7 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 8 6 0.08 -0.04 0.07 0.01 -0.01 0.01 0.04 -0.06 0.03 9 1 -0.09 -0.25 -0.24 -0.01 -0.04 -0.03 0.00 -0.20 -0.16 10 1 0.01 -0.22 -0.29 0.00 -0.03 -0.04 0.01 -0.07 -0.15 11 1 -0.20 0.49 0.15 -0.02 0.05 0.01 -0.06 0.21 0.05 12 1 -0.08 -0.01 -0.20 -0.01 -0.01 -0.02 -0.03 -0.11 -0.05 13 1 0.04 -0.08 -0.05 0.00 0.01 0.00 -0.01 0.02 0.00 14 8 0.02 0.02 0.03 0.00 0.00 0.00 -0.01 0.00 -0.01 15 6 0.01 0.06 0.02 0.04 0.06 -0.04 -0.05 -0.03 -0.03 16 6 -0.02 0.01 0.00 0.03 0.00 0.02 0.04 -0.02 0.01 17 6 0.01 0.00 -0.05 0.01 0.02 0.02 0.06 0.01 0.07 18 6 0.01 -0.06 0.13 0.00 -0.02 0.00 0.01 -0.03 -0.04 19 1 0.10 0.08 0.20 0.03 -0.05 0.01 0.08 -0.20 -0.02 20 1 0.17 -0.27 -0.03 0.03 -0.06 -0.01 -0.10 0.15 -0.04 21 6 0.01 -0.04 -0.01 -0.01 0.05 0.02 0.00 0.10 0.06 22 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 23 7 0.01 0.00 0.01 -0.01 -0.02 -0.02 -0.03 -0.03 -0.04 24 1 0.05 -0.04 0.01 -0.03 0.00 -0.02 -0.08 0.00 -0.05 25 6 0.01 0.02 0.01 -0.02 -0.02 -0.02 -0.06 -0.06 -0.08 26 6 0.00 0.00 0.00 0.00 0.01 0.01 0.03 0.02 0.03 27 6 -0.02 0.00 -0.01 0.02 0.01 0.01 0.01 0.04 0.03 28 6 0.01 0.01 0.01 -0.01 -0.02 -0.02 -0.01 -0.09 -0.06 29 1 -0.02 0.02 0.01 0.05 -0.05 -0.01 0.25 -0.22 -0.01 30 1 -0.01 -0.03 -0.03 0.00 0.08 0.05 -0.07 0.41 0.22 31 1 0.00 0.00 -0.01 0.03 0.03 0.04 0.21 0.14 0.21 32 1 -0.01 0.02 0.01 -0.04 -0.01 -0.03 -0.25 0.03 -0.12 33 6 0.01 0.00 -0.01 -0.11 -0.06 0.04 0.00 -0.01 0.01 34 6 0.01 0.00 0.01 -0.09 -0.02 -0.07 0.00 -0.01 0.02 35 6 -0.01 0.00 0.00 0.05 0.00 0.06 0.00 0.01 -0.03 36 6 0.00 0.00 0.00 0.08 0.07 -0.11 -0.02 -0.02 0.03 37 6 0.00 0.00 0.01 -0.12 -0.02 -0.11 0.03 0.00 0.02 38 6 -0.01 0.00 -0.01 0.03 -0.03 0.15 0.00 0.01 -0.03 39 1 -0.07 -0.03 -0.01 0.60 0.19 0.15 -0.03 -0.01 -0.04 40 8 0.00 0.00 -0.01 0.07 0.01 0.06 -0.01 0.00 -0.01 41 6 -0.01 0.00 0.00 -0.02 0.01 -0.01 0.00 0.00 0.00 42 8 0.00 0.00 0.00 -0.03 -0.04 0.06 0.01 0.01 -0.01 43 1 0.00 -0.01 0.01 -0.03 0.09 -0.37 0.01 -0.03 0.09 44 1 0.00 0.00 0.01 -0.07 0.02 -0.15 0.00 -0.01 0.03 45 1 -0.05 -0.02 0.00 0.05 0.00 0.05 0.12 0.06 -0.03 46 1 0.01 -0.01 0.01 0.04 0.16 -0.41 -0.05 -0.07 0.14 47 1 0.02 0.01 0.02 0.12 0.07 -0.06 -0.15 0.08 -0.02 48 1 -0.18 0.14 -0.18 -0.02 -0.01 -0.02 0.13 -0.18 0.02 73 74 75 A A A Frequencies -- 1152.3836 1153.7670 1157.8463 Red. masses -- 1.7158 1.5079 1.5751 Frc consts -- 1.3425 1.1826 1.2441 IR Inten -- 15.2123 8.3454 11.8559 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.02 -0.01 0.01 0.00 0.01 -0.01 0.01 2 7 0.02 0.09 0.02 0.00 -0.02 0.00 -0.01 0.01 0.00 3 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.01 -0.03 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 5 7 0.01 0.07 0.02 0.00 -0.02 0.00 0.00 0.01 0.00 6 6 -0.07 0.06 0.02 0.02 -0.02 0.00 -0.01 0.01 0.00 7 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.02 -0.07 0.04 0.00 0.02 -0.01 0.00 -0.01 0.01 9 1 0.09 -0.30 -0.21 -0.02 0.08 0.05 0.02 -0.06 -0.04 10 1 -0.01 0.09 -0.12 0.00 -0.02 0.03 0.00 0.03 -0.02 11 1 0.00 0.21 0.01 0.00 -0.06 0.00 0.00 0.04 0.00 12 1 -0.02 -0.12 -0.03 0.00 0.03 0.01 0.00 -0.02 0.00 13 1 -0.03 -0.02 -0.03 0.01 0.01 0.01 0.00 -0.01 -0.01 14 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.03 -0.05 -0.01 0.02 0.03 -0.03 -0.03 -0.03 0.03 16 6 -0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 17 6 -0.05 0.00 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 18 6 0.04 0.01 -0.03 -0.01 -0.01 0.01 0.00 0.01 -0.01 19 1 0.03 -0.25 -0.07 0.00 0.04 0.02 -0.01 0.00 -0.01 20 1 -0.11 0.22 0.06 0.04 -0.07 -0.01 -0.03 0.05 0.01 21 6 -0.04 0.01 -0.02 0.00 0.00 0.00 0.01 -0.01 0.00 22 6 -0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 0.01 0.01 23 7 0.02 0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.00 24 1 0.00 0.04 0.02 -0.01 0.00 0.00 0.01 -0.01 0.00 25 6 0.05 0.02 0.04 0.00 0.00 0.00 -0.01 0.00 -0.01 26 6 -0.03 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.02 -0.03 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 28 6 -0.01 0.06 0.04 0.00 0.00 0.00 0.01 -0.01 0.00 29 1 -0.15 0.14 0.01 -0.01 0.01 0.00 0.03 -0.03 0.00 30 1 0.08 -0.28 -0.13 0.00 -0.01 0.00 -0.01 0.04 0.02 31 1 -0.25 -0.16 -0.24 0.00 0.00 0.00 0.05 0.03 0.04 32 1 0.33 -0.12 0.10 0.00 0.00 0.00 -0.05 0.02 -0.02 33 6 -0.01 0.00 0.01 -0.04 -0.03 0.05 0.05 0.04 -0.05 34 6 -0.01 -0.01 0.01 -0.03 -0.03 0.04 0.05 0.04 -0.06 35 6 0.01 0.01 -0.01 0.03 0.03 -0.05 -0.05 -0.04 0.06 36 6 0.00 0.00 0.00 -0.01 -0.01 0.03 -0.01 -0.01 0.00 37 6 -0.01 0.00 -0.01 -0.02 -0.01 -0.01 0.01 0.01 -0.01 38 6 -0.01 0.00 0.00 -0.03 0.00 -0.03 0.02 0.00 0.03 39 1 0.03 0.02 0.00 0.10 0.05 -0.04 -0.09 -0.04 0.04 40 8 0.01 0.00 0.00 0.02 -0.03 -0.02 -0.02 -0.04 -0.01 41 6 0.00 0.02 0.01 -0.02 0.13 0.04 0.02 0.13 0.03 42 8 0.00 -0.01 0.00 0.01 -0.04 -0.01 -0.01 -0.04 0.00 43 1 0.07 0.00 -0.03 0.54 -0.08 -0.04 0.49 -0.04 -0.08 44 1 -0.06 -0.03 -0.02 -0.43 -0.26 -0.05 -0.34 -0.24 0.00 45 1 0.10 0.04 -0.01 0.43 0.21 -0.05 -0.48 -0.23 0.07 46 1 -0.04 -0.03 0.06 -0.14 -0.17 0.29 0.18 0.21 -0.35 47 1 0.05 -0.01 -0.01 0.02 0.04 -0.03 -0.04 -0.06 0.04 48 1 0.15 -0.31 0.00 -0.05 0.07 -0.01 0.04 -0.05 0.01 76 77 78 A A A Frequencies -- 1164.2745 1172.1373 1180.7449 Red. masses -- 1.3346 3.9364 1.5482 Frc consts -- 1.0659 3.1864 1.2717 IR Inten -- 1.1409 64.5130 2.6996 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 0.22 0.01 0.19 0.01 -0.03 0.01 2 7 0.00 -0.03 0.00 -0.19 -0.14 -0.11 -0.01 0.03 0.00 3 6 0.02 0.00 -0.02 -0.01 0.06 0.00 -0.01 0.02 0.00 4 6 -0.01 0.01 0.02 0.00 -0.02 0.01 0.01 -0.02 -0.01 5 7 0.05 0.00 -0.05 -0.01 0.03 -0.01 -0.01 0.02 0.01 6 6 0.02 -0.02 -0.01 -0.05 0.05 0.01 -0.03 0.01 0.01 7 8 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 8 6 -0.11 -0.03 0.07 0.03 -0.03 0.04 0.02 -0.01 0.00 9 1 0.35 -0.42 -0.23 -0.01 -0.17 -0.14 -0.04 0.00 -0.01 10 1 -0.09 0.65 0.10 0.00 -0.05 -0.13 0.01 -0.10 -0.05 11 1 0.21 0.09 -0.14 -0.05 0.19 0.05 -0.04 0.03 0.03 12 1 0.05 0.17 0.07 -0.03 -0.14 -0.10 -0.01 -0.09 -0.02 13 1 -0.01 -0.13 -0.07 0.01 -0.05 0.00 -0.01 0.00 -0.01 14 8 0.00 0.00 0.01 0.04 -0.01 0.04 0.00 0.00 0.00 15 6 0.01 0.01 0.00 -0.04 0.14 0.02 0.06 -0.03 0.02 16 6 -0.01 0.00 -0.01 0.05 0.08 0.06 -0.06 0.01 -0.04 17 6 0.00 -0.01 -0.01 0.01 0.05 0.03 -0.06 -0.05 -0.06 18 6 0.00 0.01 0.01 -0.08 0.04 -0.13 0.02 0.05 0.01 19 1 -0.01 0.05 0.01 -0.09 0.19 -0.11 -0.06 0.02 -0.04 20 1 0.02 -0.04 0.01 0.12 -0.32 -0.09 -0.06 0.16 0.07 21 6 0.01 -0.02 0.00 0.01 0.02 0.01 0.03 -0.08 -0.03 22 6 0.00 0.01 0.01 0.00 -0.02 -0.01 0.03 0.02 0.03 23 7 0.00 0.01 0.00 0.01 -0.08 -0.05 -0.02 0.04 0.02 24 1 0.01 0.00 0.00 0.10 -0.16 -0.06 0.05 -0.01 0.01 25 6 -0.01 0.00 -0.01 0.00 0.01 0.00 -0.02 0.01 -0.01 26 6 0.01 0.00 0.01 0.00 0.00 0.00 0.03 0.03 0.04 27 6 -0.01 0.01 0.00 0.01 -0.02 -0.01 -0.02 -0.02 -0.02 28 6 0.01 -0.01 0.00 -0.03 0.02 0.00 0.02 -0.02 0.00 29 1 0.03 -0.03 0.00 -0.14 0.09 -0.03 -0.09 0.04 -0.03 30 1 -0.02 0.04 0.01 0.04 -0.13 -0.06 0.05 -0.30 -0.17 31 1 0.08 0.05 0.08 -0.02 -0.01 -0.02 0.41 0.28 0.41 32 1 -0.10 0.04 -0.03 0.00 0.00 0.00 -0.40 0.20 -0.09 33 6 0.00 0.00 0.00 -0.02 -0.01 0.00 0.01 0.01 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 35 6 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 0.00 36 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.02 0.01 -0.01 37 6 0.00 0.00 0.00 0.02 0.00 0.02 -0.02 -0.01 -0.02 38 6 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.00 39 1 0.01 0.00 0.00 0.04 0.01 -0.01 -0.03 0.00 0.01 40 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.01 43 1 -0.01 0.00 0.00 -0.01 -0.02 0.07 -0.02 0.02 -0.07 44 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 45 1 0.04 0.02 -0.01 0.00 0.01 -0.01 0.10 0.04 0.00 46 1 -0.01 -0.02 0.03 0.00 -0.02 0.03 -0.05 -0.05 0.09 47 1 0.01 0.00 0.00 0.31 -0.39 -0.02 0.22 -0.16 0.00 48 1 -0.04 0.06 0.00 0.18 -0.21 0.10 0.06 -0.16 0.00 79 80 81 A A A Frequencies -- 1193.5791 1200.7983 1217.3936 Red. masses -- 1.5102 1.6164 1.2356 Frc consts -- 1.2676 1.3732 1.0790 IR Inten -- 6.6966 1.3976 1.5577 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.02 -0.01 -0.01 -0.01 0.01 0.00 0.01 2 7 -0.03 0.00 -0.01 0.01 0.01 0.01 -0.01 0.00 -0.01 3 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.02 -0.01 -0.01 0.00 0.01 0.00 0.00 -0.01 -0.01 10 1 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 -0.01 -0.01 11 1 -0.02 0.02 0.01 0.00 0.00 0.00 0.00 0.01 0.00 12 1 -0.01 -0.04 -0.01 0.00 -0.01 0.00 0.00 -0.02 -0.01 13 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 14 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.04 -0.01 0.03 0.05 0.02 -0.02 -0.01 -0.01 0.01 16 6 -0.06 0.01 -0.04 -0.03 0.02 -0.02 0.01 -0.03 0.00 17 6 -0.02 -0.06 -0.05 -0.02 -0.02 -0.02 0.00 0.00 0.00 18 6 0.00 0.05 0.01 0.01 0.01 0.01 0.00 0.01 0.00 19 1 -0.05 0.10 -0.01 -0.01 0.00 0.00 -0.03 0.05 -0.01 20 1 -0.05 0.12 0.03 -0.03 0.08 0.03 0.02 -0.04 0.00 21 6 0.03 -0.06 -0.02 0.01 -0.02 -0.01 0.00 0.00 0.00 22 6 -0.02 0.01 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 23 7 0.01 0.04 0.03 0.00 0.01 0.01 0.00 0.01 0.00 24 1 0.19 -0.12 0.03 0.12 -0.09 0.01 -0.10 0.09 0.01 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 -0.01 -0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 27 6 -0.04 0.07 0.02 -0.01 0.02 0.00 0.00 0.00 0.00 28 6 0.05 -0.02 0.01 0.02 -0.01 0.01 0.00 0.00 0.00 29 1 0.37 -0.20 0.08 0.10 -0.05 0.02 0.00 0.00 0.00 30 1 -0.15 0.55 0.27 -0.03 0.11 0.05 0.00 0.01 0.00 31 1 -0.20 -0.15 -0.21 -0.01 -0.01 -0.01 -0.02 -0.01 -0.02 32 1 0.15 -0.08 0.03 0.02 -0.02 0.00 -0.02 0.02 0.00 33 6 0.03 0.02 -0.01 -0.12 -0.06 0.04 0.06 0.03 -0.02 34 6 -0.02 -0.01 0.01 0.03 0.01 0.00 -0.02 0.00 -0.01 35 6 0.01 0.00 0.01 -0.03 0.01 -0.05 0.01 0.00 0.02 36 6 0.03 0.02 -0.02 -0.06 -0.05 0.06 0.05 0.02 -0.04 37 6 -0.03 -0.01 -0.02 0.05 0.00 0.07 -0.04 0.00 -0.03 38 6 -0.01 -0.01 0.00 0.02 0.02 -0.01 -0.01 -0.01 0.01 39 1 -0.11 -0.04 0.01 0.45 0.17 -0.02 -0.15 -0.05 0.01 40 8 0.01 0.00 0.01 -0.01 0.02 -0.01 0.00 0.02 0.04 41 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.01 -0.02 42 8 -0.01 0.00 0.01 0.03 0.01 -0.03 -0.01 -0.04 0.02 43 1 -0.02 0.04 -0.15 0.04 -0.16 0.56 0.06 -0.15 0.52 44 1 0.00 -0.01 0.02 -0.02 0.08 -0.24 -0.08 0.21 -0.73 45 1 0.10 0.04 0.01 -0.15 -0.05 -0.05 0.02 0.00 0.02 46 1 -0.07 -0.07 0.13 0.13 0.16 -0.26 -0.07 -0.07 0.10 47 1 0.18 -0.18 0.01 0.33 -0.04 -0.07 -0.17 0.03 0.04 48 1 0.04 -0.09 0.01 0.01 -0.03 -0.01 -0.01 -0.01 -0.01 82 83 84 A A A Frequencies -- 1225.2723 1246.3290 1256.2895 Red. masses -- 1.5762 1.6323 1.5898 Frc consts -- 1.3942 1.4939 1.4783 IR Inten -- 1.1751 84.4987 30.4798 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.04 0.03 0.08 -0.03 -0.04 -0.08 0.00 2 7 0.01 -0.01 0.02 -0.04 -0.07 -0.02 0.06 0.04 0.03 3 6 0.02 -0.05 0.00 0.02 0.01 -0.03 0.01 0.02 -0.03 4 6 -0.01 0.02 0.00 0.01 0.00 0.01 0.03 -0.01 0.01 5 7 0.01 -0.03 -0.01 -0.01 -0.10 -0.05 -0.03 -0.04 -0.02 6 6 0.01 -0.01 0.00 -0.06 0.04 0.02 -0.06 0.07 0.01 7 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 8 6 -0.01 0.02 0.00 0.01 0.06 0.03 0.03 0.02 0.02 9 1 0.01 0.05 0.04 -0.07 0.05 0.00 -0.06 -0.01 -0.04 10 1 -0.01 0.03 0.04 0.00 -0.10 -0.04 0.01 -0.10 -0.07 11 1 0.01 -0.04 -0.01 -0.06 0.06 0.06 -0.06 0.08 0.06 12 1 0.02 0.13 0.06 0.15 0.44 0.38 0.15 0.38 0.39 13 1 0.02 0.03 0.02 -0.11 -0.20 -0.18 -0.16 -0.25 -0.25 14 8 0.00 0.01 0.00 0.02 0.01 0.03 -0.01 0.00 -0.01 15 6 -0.03 -0.02 0.01 0.03 0.04 0.01 -0.02 -0.03 -0.01 16 6 -0.05 0.12 0.03 0.00 -0.05 -0.02 0.01 0.04 0.03 17 6 0.01 0.01 0.05 -0.02 -0.04 0.00 0.00 0.06 0.01 18 6 -0.01 -0.04 -0.01 0.00 0.01 0.01 0.00 0.01 -0.02 19 1 0.22 -0.38 0.07 0.21 -0.37 0.06 -0.18 0.24 -0.09 20 1 -0.13 0.20 -0.07 -0.15 0.28 0.00 0.22 -0.41 0.04 21 6 -0.01 0.02 0.00 0.00 0.01 0.00 -0.01 -0.03 -0.02 22 6 -0.07 0.03 -0.02 0.05 0.00 0.03 -0.06 -0.02 -0.05 23 7 0.00 -0.05 -0.03 -0.01 0.02 0.01 0.03 -0.02 0.01 24 1 0.46 -0.44 -0.03 -0.21 0.20 0.00 0.17 -0.14 0.01 25 6 -0.01 -0.02 -0.02 0.01 0.00 0.00 -0.02 0.02 0.00 26 6 0.02 -0.01 0.00 -0.02 0.01 0.00 0.03 -0.01 0.01 27 6 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 28 6 0.00 0.01 0.00 -0.01 -0.01 -0.01 0.01 0.02 0.02 29 1 -0.05 0.03 -0.01 -0.03 0.00 -0.01 0.13 -0.04 0.04 30 1 0.03 -0.09 -0.04 0.00 0.00 0.00 -0.01 0.01 0.00 31 1 0.12 0.05 0.10 -0.06 -0.02 -0.05 0.07 0.02 0.05 32 1 0.12 -0.09 0.01 -0.01 0.01 0.00 -0.07 0.04 -0.01 33 6 0.03 0.02 -0.03 0.00 -0.01 0.02 0.00 0.00 -0.01 34 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 35 6 0.01 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 36 6 0.02 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 37 6 -0.02 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 39 1 -0.07 -0.03 0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 40 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.02 -0.02 0.06 -0.01 0.00 0.00 0.00 0.00 0.00 44 1 -0.02 0.04 -0.15 0.00 -0.01 0.02 0.00 0.00 -0.01 45 1 -0.01 -0.01 0.02 0.01 0.01 -0.01 0.00 0.00 0.00 46 1 -0.06 -0.06 0.12 0.02 0.03 -0.06 -0.01 -0.01 0.02 47 1 0.24 -0.19 -0.03 -0.12 -0.01 0.03 0.00 0.07 -0.01 48 1 0.11 0.08 0.06 0.19 -0.19 0.01 -0.09 -0.16 -0.07 85 86 87 A A A Frequencies -- 1265.5388 1282.8073 1291.6925 Red. masses -- 1.7182 1.8375 1.6385 Frc consts -- 1.6213 1.7815 1.6107 IR Inten -- 8.6723 26.6187 15.9412 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 0.02 0.01 0.01 0.01 -0.03 0.03 0.02 2 7 0.01 0.01 0.01 -0.02 -0.01 0.00 0.01 0.04 -0.02 3 6 0.00 0.02 -0.02 -0.01 0.02 0.00 0.00 -0.04 0.04 4 6 0.02 -0.01 0.01 0.00 0.00 0.00 -0.02 -0.02 0.03 5 7 -0.02 0.00 0.00 0.00 0.01 0.00 0.03 -0.10 -0.12 6 6 -0.01 0.04 -0.01 0.00 -0.01 0.00 -0.05 0.03 0.01 7 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 0.00 0.02 8 6 0.02 -0.01 0.01 0.00 0.00 0.00 -0.01 0.06 0.05 9 1 -0.02 -0.03 -0.03 0.00 0.00 0.00 -0.01 -0.01 -0.04 10 1 0.00 -0.04 -0.04 0.00 0.00 0.00 -0.03 0.02 -0.05 11 1 -0.03 0.05 0.02 0.00 0.00 0.00 0.01 0.07 0.03 12 1 0.06 0.12 0.14 -0.02 -0.06 -0.04 -0.01 0.01 -0.08 13 1 -0.09 -0.15 -0.14 0.00 0.00 0.00 0.26 0.50 0.48 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 15 6 0.00 -0.01 0.00 0.11 0.01 -0.04 -0.01 -0.02 0.00 16 6 -0.03 -0.02 -0.04 -0.02 -0.03 0.01 0.00 0.00 0.00 17 6 0.07 -0.05 -0.02 0.02 0.00 0.00 0.01 -0.01 0.00 18 6 0.01 -0.04 0.03 -0.01 0.01 0.00 0.01 0.02 -0.01 19 1 -0.18 0.46 -0.01 0.00 0.01 0.00 -0.06 0.07 -0.03 20 1 -0.09 0.18 -0.04 0.02 -0.04 0.00 0.11 -0.19 0.06 21 6 0.04 0.06 0.06 0.00 0.01 0.00 0.03 0.00 0.02 22 6 0.04 0.09 0.08 -0.09 0.04 -0.02 0.01 0.03 0.03 23 7 -0.08 0.02 -0.03 0.01 0.03 0.02 -0.02 0.01 -0.01 24 1 0.07 -0.11 -0.03 0.28 -0.21 0.03 0.02 -0.03 -0.01 25 6 0.02 -0.05 -0.02 -0.02 0.00 -0.02 0.00 -0.01 -0.01 26 6 -0.03 0.00 -0.02 0.03 -0.03 0.00 -0.01 0.00 -0.01 27 6 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 28 6 -0.03 -0.03 -0.04 0.01 0.00 0.01 0.00 -0.02 -0.01 29 1 -0.43 0.17 -0.12 -0.08 0.05 -0.01 -0.16 0.07 -0.05 30 1 0.01 -0.01 0.00 0.00 -0.01 -0.01 -0.02 0.05 0.02 31 1 0.01 0.02 0.02 0.16 0.06 0.13 0.01 0.01 0.01 32 1 0.35 -0.22 0.05 0.20 -0.12 0.03 0.11 -0.07 0.02 33 6 0.00 0.00 -0.01 0.05 -0.03 0.14 0.01 0.01 -0.01 34 6 0.00 0.00 0.01 0.01 0.02 -0.04 0.01 0.01 0.00 35 6 0.00 0.00 0.00 -0.06 -0.03 0.00 -0.01 0.00 0.01 36 6 0.00 0.00 -0.01 -0.05 -0.03 0.03 0.00 -0.01 0.01 37 6 0.00 0.00 0.00 -0.01 0.02 -0.07 -0.01 -0.01 0.00 38 6 0.00 0.00 0.00 -0.04 -0.01 -0.02 -0.01 0.00 0.00 39 1 0.00 0.00 0.00 -0.24 -0.08 -0.02 0.08 0.03 0.00 40 8 0.00 0.00 0.00 0.03 0.01 0.01 0.01 0.00 0.00 41 6 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 42 8 0.00 0.00 0.00 0.03 0.01 0.00 0.01 0.00 0.00 43 1 0.00 0.00 0.00 -0.03 -0.02 0.05 0.00 0.00 -0.01 44 1 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.31 0.13 0.00 0.00 0.00 0.01 46 1 -0.01 -0.02 0.03 0.16 0.21 -0.38 -0.01 -0.02 0.05 47 1 0.13 -0.09 -0.02 -0.53 -0.04 0.09 0.03 0.04 -0.01 48 1 -0.15 0.28 -0.01 0.02 -0.05 0.00 -0.09 -0.45 -0.20 88 89 90 A A A Frequencies -- 1295.9886 1304.3641 1311.2328 Red. masses -- 3.4981 1.6399 1.8349 Frc consts -- 3.4617 1.6439 1.8587 IR Inten -- 313.7159 51.0120 10.8529 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.04 0.06 0.01 0.03 0.01 0.01 2 7 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.03 -0.04 -0.03 3 6 -0.02 0.03 0.00 0.02 -0.01 0.00 -0.02 0.05 -0.01 4 6 0.00 -0.01 0.00 -0.01 0.02 -0.04 0.01 0.00 0.02 5 7 0.01 -0.01 -0.02 0.02 0.05 0.10 -0.01 -0.01 -0.03 6 6 -0.01 0.00 0.00 0.02 -0.06 0.02 0.00 0.01 0.00 7 8 0.00 0.00 0.00 -0.02 0.01 -0.02 0.01 0.00 0.01 8 6 0.00 0.01 0.01 -0.01 -0.02 -0.05 0.01 0.00 0.02 9 1 0.00 -0.01 -0.01 0.04 0.08 0.09 -0.02 -0.03 -0.04 10 1 0.00 0.00 -0.01 0.02 0.02 0.11 0.00 -0.02 -0.05 11 1 0.00 0.01 0.00 0.02 -0.12 -0.05 -0.01 0.05 0.02 12 1 -0.02 -0.08 -0.07 -0.01 0.01 0.03 -0.02 -0.10 -0.07 13 1 0.05 0.09 0.09 -0.10 -0.22 -0.22 0.01 -0.01 0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 15 6 0.07 0.02 -0.03 0.00 -0.02 0.01 0.05 -0.02 0.03 16 6 0.00 -0.02 0.00 0.01 -0.01 0.00 0.02 -0.08 -0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.02 0.00 18 6 0.00 0.02 0.00 -0.02 0.08 -0.02 0.00 0.00 0.01 19 1 0.02 -0.03 0.00 0.07 -0.22 -0.02 0.01 0.02 0.02 20 1 0.04 -0.08 0.03 0.22 -0.38 0.09 -0.06 0.11 -0.02 21 6 0.01 0.00 0.00 0.08 -0.02 0.03 -0.03 0.03 0.00 22 6 -0.04 0.02 0.00 0.01 0.05 0.04 -0.12 0.01 -0.05 23 7 0.00 0.02 0.01 -0.04 0.01 -0.01 0.04 0.05 0.05 24 1 0.09 -0.07 0.02 0.03 -0.05 -0.02 0.16 -0.06 0.07 25 6 -0.01 0.00 -0.01 0.00 -0.01 -0.01 -0.05 0.02 -0.02 26 6 0.01 -0.01 0.00 -0.01 -0.01 -0.02 0.04 -0.03 0.00 27 6 0.00 0.00 0.00 -0.02 0.00 -0.01 0.01 -0.02 0.00 28 6 0.01 0.00 0.00 0.01 -0.03 -0.01 0.00 0.02 0.01 29 1 -0.06 0.03 -0.01 -0.31 0.14 -0.08 0.03 0.00 0.02 30 1 0.00 0.01 0.00 -0.06 0.14 0.06 0.02 -0.05 -0.02 31 1 0.07 0.03 0.06 0.04 0.03 0.04 0.19 0.06 0.15 32 1 0.10 -0.06 0.02 0.19 -0.11 0.03 0.18 -0.10 0.03 33 6 -0.14 -0.07 0.04 0.00 0.01 -0.03 -0.01 0.02 -0.06 34 6 -0.11 -0.08 0.09 0.00 0.00 0.00 -0.01 0.00 -0.02 35 6 0.12 0.08 -0.08 0.01 0.00 0.00 0.04 0.02 -0.02 36 6 0.09 0.09 -0.14 0.01 0.00 0.01 0.06 0.01 0.04 37 6 0.16 0.04 0.11 -0.01 -0.01 0.02 -0.03 -0.03 0.06 38 6 0.13 0.04 0.03 -0.01 0.00 0.00 -0.02 0.00 -0.02 39 1 -0.67 -0.28 0.05 0.13 0.05 0.00 0.41 0.18 -0.02 40 8 -0.11 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 41 6 0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.01 42 8 -0.10 -0.05 0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 43 1 0.05 0.02 0.03 0.00 0.00 -0.02 -0.01 0.02 -0.06 44 1 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 45 1 -0.16 -0.04 -0.09 -0.10 -0.04 0.00 -0.39 -0.16 -0.02 46 1 0.03 0.11 -0.27 -0.05 -0.06 0.11 -0.15 -0.18 0.31 47 1 -0.14 0.09 0.01 -0.05 0.14 0.01 -0.31 0.32 0.08 48 1 0.03 -0.11 -0.01 0.15 -0.49 -0.03 0.02 0.10 0.03 91 92 93 A A A Frequencies -- 1336.6589 1347.8933 1356.9034 Red. masses -- 1.9053 2.0685 2.2272 Frc consts -- 2.0056 2.2141 2.4161 IR Inten -- 34.2973 52.2155 149.5672 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.08 0.07 0.00 -0.03 0.00 0.01 0.06 0.04 2 7 -0.03 0.06 -0.04 0.01 0.03 0.03 -0.01 0.04 -0.02 3 6 0.05 -0.10 0.02 0.00 -0.01 0.00 0.05 -0.06 0.01 4 6 -0.04 0.00 -0.06 -0.01 -0.02 -0.02 0.06 0.16 0.14 5 7 0.04 0.02 0.09 0.01 0.01 0.02 -0.10 -0.01 -0.11 6 6 -0.01 -0.03 0.01 -0.01 0.02 0.00 0.04 -0.08 0.01 7 8 -0.02 0.00 -0.03 0.00 0.00 -0.01 0.02 0.01 0.03 8 6 -0.02 -0.01 -0.04 0.00 0.00 -0.01 0.03 0.01 0.03 9 1 0.07 0.08 0.10 0.02 0.01 0.01 -0.10 -0.06 -0.09 10 1 0.01 0.04 0.14 0.00 0.01 0.02 -0.01 -0.05 -0.14 11 1 0.02 -0.11 -0.05 0.01 -0.01 -0.01 -0.03 0.07 0.05 12 1 0.04 0.22 0.16 0.02 0.08 0.06 -0.12 -0.39 -0.24 13 1 0.00 0.01 -0.03 0.02 0.09 0.06 -0.09 -0.48 -0.32 14 8 0.01 0.02 0.01 0.00 0.00 0.00 -0.03 -0.01 -0.02 15 6 0.00 0.01 -0.01 0.08 0.02 -0.04 0.02 -0.02 -0.01 16 6 0.01 -0.03 -0.01 -0.04 0.06 0.05 -0.02 0.03 0.01 17 6 0.04 -0.04 -0.02 -0.01 0.04 0.02 0.00 0.02 0.01 18 6 0.02 -0.07 0.01 0.00 -0.02 -0.01 0.00 -0.03 0.00 19 1 -0.11 0.33 -0.01 -0.02 0.01 -0.01 0.02 0.00 0.02 20 1 -0.16 0.28 -0.03 0.00 -0.02 -0.03 -0.06 0.07 -0.02 21 6 -0.05 0.05 0.00 -0.01 -0.04 -0.03 -0.01 -0.01 -0.02 22 6 -0.04 -0.02 -0.04 0.07 0.01 0.05 0.02 0.01 0.02 23 7 0.03 0.01 0.02 -0.05 -0.03 -0.04 -0.02 -0.01 -0.02 24 1 0.02 0.02 0.03 0.04 -0.10 -0.05 0.04 -0.06 -0.02 25 6 -0.02 0.01 -0.01 0.06 -0.03 0.01 0.03 -0.02 0.01 26 6 0.03 0.00 0.02 -0.04 0.01 -0.01 -0.02 0.00 -0.01 27 6 0.03 -0.02 0.00 -0.01 0.04 0.02 0.00 0.02 0.01 28 6 -0.03 0.03 0.00 0.02 -0.02 0.00 0.00 -0.01 0.00 29 1 0.17 -0.08 0.05 0.04 -0.03 0.00 0.04 -0.03 0.01 30 1 0.06 -0.12 -0.05 0.01 -0.05 -0.03 0.01 -0.05 -0.02 31 1 0.02 -0.01 0.00 -0.13 -0.04 -0.10 -0.05 -0.02 -0.04 32 1 -0.01 0.00 -0.01 -0.17 0.09 -0.04 -0.08 0.04 -0.02 33 6 0.00 -0.01 0.00 0.04 -0.02 0.08 0.00 0.00 0.01 34 6 -0.01 0.00 0.00 -0.04 0.01 -0.07 0.00 0.00 0.00 35 6 0.01 0.00 0.00 0.02 0.03 -0.05 0.00 0.00 0.00 36 6 0.01 0.00 0.00 0.11 0.02 0.08 0.01 0.00 0.00 37 6 0.01 0.00 0.01 0.00 -0.01 0.04 0.00 0.00 0.00 38 6 0.00 0.00 0.00 -0.05 -0.01 -0.04 0.00 0.00 0.00 39 1 -0.01 -0.02 0.00 0.17 0.08 -0.05 -0.01 -0.01 0.00 40 8 -0.01 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 42 8 -0.01 0.00 0.00 -0.03 -0.01 -0.01 0.00 0.00 0.00 43 1 0.00 0.00 0.00 -0.03 0.02 -0.06 0.00 0.00 0.00 44 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 45 1 -0.03 -0.01 -0.01 -0.40 -0.15 -0.06 -0.01 -0.01 0.00 46 1 0.00 0.00 -0.01 -0.13 -0.09 0.11 0.00 0.01 -0.01 47 1 0.01 -0.15 0.00 -0.51 -0.50 0.10 -0.06 0.07 0.00 48 1 -0.35 -0.43 -0.41 -0.07 0.06 -0.03 -0.28 -0.25 -0.31 94 95 96 A A A Frequencies -- 1372.6846 1384.9348 1404.7044 Red. masses -- 2.1694 1.5248 2.1792 Frc consts -- 2.4084 1.7231 2.5335 IR Inten -- 27.7624 20.4925 25.7865 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.01 0.11 -0.05 0.04 0.01 -0.02 0.00 2 7 0.04 0.03 0.04 0.00 0.01 -0.03 0.08 -0.02 0.05 3 6 0.00 -0.02 0.00 0.00 0.02 0.00 -0.03 0.08 -0.01 4 6 0.01 0.03 0.03 -0.01 -0.04 -0.02 0.01 -0.01 0.01 5 7 -0.02 0.00 -0.02 0.00 0.02 0.02 0.01 0.00 0.00 6 6 0.01 -0.01 0.00 -0.01 0.02 0.00 0.00 0.01 0.01 7 8 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 8 6 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 9 1 -0.02 -0.02 -0.02 0.01 0.00 0.01 0.01 -0.01 -0.01 10 1 0.00 -0.01 -0.03 0.00 0.01 0.01 0.00 -0.02 0.00 11 1 0.00 0.01 0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 12 1 -0.01 -0.06 -0.04 0.04 0.11 0.06 -0.02 -0.09 -0.08 13 1 -0.02 -0.05 -0.04 -0.01 0.08 0.04 -0.03 -0.01 -0.02 14 8 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.02 -0.02 15 6 -0.04 0.07 -0.02 0.02 -0.03 0.01 -0.06 0.05 -0.01 16 6 0.00 -0.01 -0.02 0.01 0.01 0.01 0.03 -0.08 -0.04 17 6 -0.06 -0.01 -0.03 -0.06 0.06 0.02 0.11 -0.11 0.00 18 6 -0.01 0.03 0.02 -0.04 0.00 0.00 -0.08 0.12 0.02 19 1 0.08 -0.19 0.04 0.21 -0.34 0.10 0.22 -0.32 0.12 20 1 0.01 0.00 0.01 -0.07 0.07 -0.04 0.15 -0.29 0.04 21 6 0.11 0.03 0.08 0.02 -0.05 -0.02 -0.07 0.04 -0.02 22 6 -0.03 -0.08 -0.07 0.00 0.02 0.01 -0.02 0.04 0.02 23 7 0.06 -0.01 0.03 0.00 -0.02 -0.01 -0.03 0.06 0.02 24 1 -0.19 0.21 0.02 -0.04 0.02 -0.01 0.10 -0.06 0.03 25 6 -0.11 0.07 -0.02 0.01 0.00 0.01 0.03 -0.03 -0.01 26 6 0.06 0.02 0.04 -0.03 -0.02 -0.03 0.01 -0.01 0.00 27 6 0.00 -0.10 -0.07 -0.02 0.02 0.00 0.02 0.05 0.04 28 6 -0.02 0.02 0.00 0.06 -0.03 0.02 -0.05 0.01 -0.02 29 1 -0.23 0.13 -0.04 -0.14 0.08 -0.02 0.23 -0.14 0.04 30 1 -0.10 0.33 0.15 -0.05 0.13 0.06 0.11 -0.33 -0.15 31 1 0.08 0.03 0.06 0.08 0.05 0.08 -0.05 -0.05 -0.06 32 1 0.17 -0.07 0.05 0.05 -0.01 0.02 -0.04 0.00 -0.02 33 6 0.02 -0.02 0.04 -0.01 0.01 -0.01 0.00 0.00 -0.02 34 6 -0.01 0.00 -0.03 0.01 0.00 0.01 0.01 0.00 0.01 35 6 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 36 6 0.04 0.01 0.03 -0.02 0.00 -0.01 -0.01 0.00 -0.01 37 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 -0.02 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 39 1 0.00 -0.01 -0.02 -0.01 0.00 0.01 0.01 0.00 0.00 40 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.01 0.01 -0.02 0.01 -0.01 0.01 0.00 0.00 0.01 44 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 45 1 -0.10 -0.04 -0.02 0.05 0.02 0.01 0.03 0.01 0.01 46 1 -0.03 -0.02 0.01 0.02 0.02 -0.02 0.00 -0.01 0.02 47 1 0.07 -0.64 0.00 -0.02 0.26 0.00 0.06 -0.44 -0.01 48 1 -0.20 0.09 -0.13 -0.61 0.23 -0.43 -0.31 0.00 -0.25 97 98 99 A A A Frequencies -- 1413.0892 1425.3204 1432.2189 Red. masses -- 2.8128 2.8031 3.3668 Frc consts -- 3.3092 3.3551 4.0690 IR Inten -- 18.3498 23.0904 218.6587 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.02 0.02 -0.03 -0.01 -0.05 0.12 0.02 2 7 0.04 -0.06 0.00 -0.03 0.03 -0.03 0.16 -0.15 0.07 3 6 -0.04 0.11 -0.01 0.03 -0.05 0.01 -0.09 0.23 -0.04 4 6 0.00 -0.04 -0.01 0.00 0.01 0.00 0.00 -0.02 0.00 5 7 0.02 0.00 0.02 -0.01 0.01 -0.01 0.06 -0.04 0.03 6 6 -0.01 0.01 0.01 0.01 0.00 0.00 -0.03 0.03 0.01 7 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.02 8 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.04 0.00 9 1 0.02 0.00 0.00 -0.02 0.01 0.01 0.11 -0.06 -0.06 10 1 0.00 -0.02 0.01 0.00 0.02 0.00 -0.02 -0.15 0.01 11 1 0.01 -0.01 0.00 -0.01 0.03 0.00 0.09 -0.16 -0.03 12 1 0.00 -0.04 -0.05 0.02 0.07 0.04 -0.08 -0.28 -0.20 13 1 -0.02 0.02 0.01 0.01 0.01 0.01 -0.04 -0.10 -0.06 14 8 -0.01 -0.02 -0.01 0.00 0.01 0.00 -0.03 -0.04 -0.03 15 6 0.06 -0.08 0.01 -0.08 -0.02 -0.01 -0.06 0.02 -0.01 16 6 -0.09 0.08 0.01 0.03 -0.03 -0.02 0.01 0.03 0.01 17 6 0.02 -0.05 -0.02 0.02 -0.04 -0.01 -0.02 0.05 0.02 18 6 -0.02 0.01 0.01 -0.02 0.05 0.01 0.04 -0.12 -0.01 19 1 0.07 -0.05 0.05 0.05 -0.08 0.03 -0.11 0.23 -0.04 20 1 -0.03 0.03 0.01 0.06 -0.10 0.03 -0.17 0.27 -0.09 21 6 0.11 0.05 0.09 -0.03 0.01 -0.01 -0.03 -0.01 -0.03 22 6 0.08 -0.10 -0.02 -0.02 0.03 0.01 -0.02 0.02 0.00 23 7 -0.07 0.03 -0.02 0.01 0.01 0.01 0.04 -0.05 -0.01 24 1 0.26 -0.26 -0.02 -0.04 0.05 0.01 -0.17 0.13 -0.01 25 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.02 0.01 0.02 26 6 0.09 0.10 0.11 -0.01 -0.02 -0.02 -0.05 -0.03 -0.05 27 6 0.01 -0.09 -0.05 0.01 0.02 0.02 -0.01 0.02 0.01 28 6 -0.12 0.05 -0.04 0.00 0.00 0.00 0.06 -0.02 0.02 29 1 0.08 -0.06 0.00 0.05 -0.03 0.01 -0.10 0.06 -0.01 30 1 -0.01 -0.03 -0.02 0.03 -0.07 -0.03 -0.03 0.11 0.06 31 1 -0.35 -0.18 -0.31 0.06 0.02 0.05 0.14 0.09 0.13 32 1 -0.25 0.10 -0.07 0.06 -0.03 0.01 0.06 -0.01 0.03 33 6 0.01 0.01 0.03 0.05 -0.04 0.20 0.01 -0.01 0.04 34 6 0.00 0.01 -0.02 -0.01 0.04 -0.13 0.01 0.02 -0.05 35 6 -0.01 0.00 -0.01 -0.06 -0.02 -0.04 -0.03 -0.01 0.00 36 6 0.02 0.00 0.02 0.15 0.03 0.11 0.03 0.01 0.03 37 6 0.01 0.01 -0.01 0.10 0.07 -0.08 0.03 0.03 -0.03 38 6 -0.01 -0.01 0.00 -0.07 -0.03 0.00 -0.02 -0.01 0.01 39 1 -0.03 0.00 0.00 -0.16 -0.07 0.01 -0.04 -0.01 0.01 40 8 0.00 0.00 0.00 -0.04 -0.01 -0.01 -0.01 0.00 0.00 41 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 42 8 0.00 0.00 0.00 -0.04 -0.02 0.01 -0.01 0.00 0.00 43 1 -0.01 0.01 -0.02 -0.09 0.04 -0.05 -0.03 0.01 -0.01 44 1 -0.01 0.00 -0.02 -0.04 -0.02 -0.07 -0.02 -0.01 -0.02 45 1 -0.02 -0.01 -0.01 -0.14 -0.04 -0.05 -0.01 0.00 0.00 46 1 -0.02 0.00 0.01 -0.12 -0.08 0.09 -0.04 -0.06 0.08 47 1 -0.02 0.52 -0.01 0.62 0.49 -0.18 0.20 -0.04 -0.06 48 1 -0.18 -0.08 -0.19 0.01 0.11 0.04 -0.09 -0.42 -0.22 100 101 102 A A A Frequencies -- 1448.1476 1451.9494 1474.7647 Red. masses -- 1.3911 1.3916 1.7125 Frc consts -- 1.7189 1.7284 2.1945 IR Inten -- 4.3738 7.3380 47.9015 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.03 0.00 0.02 -0.05 -0.01 2 7 0.00 0.00 0.00 0.03 -0.03 0.01 -0.01 0.01 0.00 3 6 0.00 0.00 0.00 -0.02 0.04 -0.01 0.01 -0.01 0.01 4 6 0.00 0.00 0.00 0.02 -0.04 0.01 -0.03 0.10 -0.01 5 7 0.00 0.00 0.00 -0.05 0.03 -0.05 0.10 -0.11 0.02 6 6 0.00 0.00 0.00 0.04 -0.04 0.01 -0.07 0.12 0.02 7 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.03 8 6 0.00 0.00 0.00 0.05 -0.11 -0.04 -0.02 0.00 -0.05 9 1 0.00 0.00 0.00 -0.16 0.27 0.32 0.23 0.14 0.22 10 1 0.00 -0.01 0.00 0.09 0.44 0.23 0.07 0.08 0.44 11 1 0.00 -0.01 0.00 -0.35 0.57 0.09 -0.23 0.24 0.04 12 1 0.00 0.00 0.00 0.07 0.11 0.04 -0.19 -0.44 0.13 13 1 0.00 0.00 0.00 -0.04 0.12 0.06 0.34 -0.35 -0.02 14 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 15 6 -0.01 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 -0.01 0.00 0.00 0.01 0.00 19 1 0.01 0.00 0.01 -0.01 0.03 0.00 0.00 -0.02 0.00 20 1 0.00 0.00 0.01 -0.02 0.03 -0.01 0.01 -0.02 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 31 1 0.01 0.00 0.01 0.01 0.01 0.01 0.01 0.00 0.01 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 33 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 34 6 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.01 35 6 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 36 6 -0.01 -0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 37 6 -0.01 -0.03 0.06 0.00 0.00 0.00 -0.01 0.00 0.00 38 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 39 1 -0.02 0.01 -0.04 0.00 0.00 0.00 0.01 0.00 0.00 40 8 -0.05 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.01 -0.03 0.10 0.00 0.00 0.00 0.00 0.00 0.00 42 8 0.05 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.06 0.18 -0.64 0.00 0.00 -0.01 0.00 0.00 0.01 44 1 -0.07 0.20 -0.66 0.00 0.00 -0.01 0.00 0.00 0.01 45 1 0.02 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.07 0.08 -0.14 0.00 -0.01 0.01 0.01 0.01 -0.02 47 1 0.04 0.02 -0.01 0.01 -0.03 -0.01 -0.01 0.03 0.00 48 1 -0.01 0.00 -0.01 -0.01 -0.10 -0.04 0.00 0.10 0.03 103 104 105 A A A Frequencies -- 1488.3355 1495.7662 1507.2271 Red. masses -- 3.2562 2.6447 4.7542 Frc consts -- 4.2498 3.4862 6.3633 IR Inten -- 55.9112 33.8076 18.9221 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 2 7 -0.01 0.02 0.00 0.01 0.00 0.00 0.01 -0.01 0.01 3 6 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.00 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 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.02 11 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 12 1 -0.01 -0.03 0.04 0.01 0.01 -0.02 -0.01 -0.04 0.04 13 1 0.04 -0.02 0.01 -0.02 0.01 -0.01 0.04 -0.03 0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.06 0.03 0.01 0.02 -0.02 -0.01 -0.12 0.06 -0.01 16 6 0.02 -0.04 -0.02 0.02 0.08 0.07 0.20 -0.23 -0.05 17 6 -0.02 0.04 0.02 -0.02 -0.04 -0.03 -0.14 0.23 0.08 18 6 0.01 -0.01 0.00 -0.01 0.02 0.01 0.05 -0.10 -0.03 19 1 -0.06 -0.03 -0.04 -0.03 -0.02 -0.01 -0.02 -0.01 -0.05 20 1 0.01 0.02 -0.07 0.01 0.01 -0.04 -0.10 0.15 -0.01 21 6 0.02 -0.01 0.01 -0.01 -0.10 -0.07 0.09 -0.16 -0.06 22 6 -0.01 -0.01 -0.01 0.13 0.06 0.11 0.05 0.04 0.06 23 7 -0.03 0.04 0.01 -0.02 -0.05 -0.04 -0.14 0.14 0.01 24 1 0.13 -0.10 0.01 -0.17 0.09 -0.06 0.45 -0.36 0.01 25 6 0.02 -0.02 0.00 -0.15 0.07 -0.04 -0.09 -0.01 -0.05 26 6 0.02 0.02 0.02 0.01 -0.05 -0.03 0.11 0.03 0.08 27 6 -0.02 0.00 -0.01 0.09 -0.05 0.02 -0.04 0.01 -0.01 28 6 0.02 -0.02 0.00 -0.14 0.11 -0.01 -0.04 0.03 0.00 29 1 -0.08 0.03 -0.02 0.48 -0.21 0.13 0.18 -0.10 0.04 30 1 -0.03 0.00 -0.01 0.10 -0.02 0.04 0.00 -0.14 -0.09 31 1 -0.09 -0.05 -0.08 0.25 0.10 0.21 -0.17 -0.16 -0.20 32 1 -0.11 0.05 -0.03 0.51 -0.27 0.11 0.10 -0.11 -0.02 33 6 -0.18 -0.05 -0.08 -0.03 -0.01 -0.02 0.05 0.01 0.02 34 6 0.15 0.10 -0.10 0.03 0.02 -0.01 -0.03 -0.02 0.03 35 6 -0.11 -0.08 0.08 -0.01 -0.01 0.02 0.01 0.01 -0.02 36 6 -0.02 0.01 -0.06 -0.01 0.00 -0.01 0.02 0.00 0.01 37 6 0.20 0.10 -0.05 0.03 0.01 0.00 -0.03 -0.01 0.01 38 6 -0.01 -0.04 0.11 0.00 -0.01 0.02 -0.01 0.00 -0.02 39 1 0.07 -0.02 0.13 0.02 0.00 0.02 0.01 0.01 -0.03 40 8 -0.06 -0.02 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 41 6 0.01 -0.01 0.04 0.00 0.00 0.01 0.00 0.00 -0.01 42 8 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.11 0.09 -0.18 -0.01 0.01 -0.03 0.00 -0.01 0.02 44 1 -0.09 0.01 -0.26 -0.01 0.00 -0.04 0.00 -0.01 0.04 45 1 0.24 0.07 0.10 0.04 0.01 0.02 -0.02 0.00 -0.03 46 1 -0.12 -0.24 0.54 -0.02 -0.04 0.09 0.04 0.06 -0.14 47 1 -0.27 -0.22 0.09 -0.17 0.03 0.03 0.23 -0.13 -0.06 48 1 0.01 0.03 0.02 -0.01 -0.01 -0.01 0.01 -0.01 0.00 106 107 108 A A A Frequencies -- 1511.9462 1516.3291 1527.2765 Red. masses -- 1.0992 1.0915 1.0563 Frc consts -- 1.4805 1.4786 1.4517 IR Inten -- 8.0278 24.0702 11.4005 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 2 7 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.01 0.02 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.02 0.01 -0.05 0.00 0.01 0.01 5 7 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 -0.02 0.01 6 6 0.00 0.00 0.00 0.01 -0.02 -0.01 -0.01 0.02 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.02 -0.02 0.03 -0.04 -0.03 0.02 9 1 -0.02 0.00 -0.01 -0.40 0.07 -0.04 0.15 0.28 0.42 10 1 0.00 0.02 -0.01 -0.05 0.28 -0.33 -0.10 -0.11 -0.41 11 1 0.00 -0.01 0.00 0.13 -0.16 -0.02 0.51 0.37 -0.36 12 1 -0.01 -0.02 0.05 -0.09 -0.21 0.51 0.00 0.00 -0.06 13 1 0.04 -0.02 0.01 0.46 -0.18 0.15 -0.05 -0.02 -0.04 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.02 -0.02 -0.08 0.00 0.00 0.01 0.00 0.00 0.00 19 1 0.52 0.32 0.31 -0.03 -0.03 -0.02 0.01 0.00 0.00 20 1 -0.19 -0.06 0.68 0.01 0.01 -0.05 0.00 0.00 0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 8 0.00 0.00 0.00 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 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 46 1 0.00 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 47 1 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.03 0.00 0.02 -0.02 -0.01 -0.02 0.00 0.00 0.00 109 110 111 A A A Frequencies -- 1539.9255 1541.3277 1555.0115 Red. masses -- 2.9564 2.9417 1.3049 Frc consts -- 4.1305 4.1175 1.8590 IR Inten -- 270.2223 25.4532 20.9402 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.01 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 5 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.07 -0.04 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.07 -0.02 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.03 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 9 1 -0.06 0.01 -0.01 0.00 0.00 0.00 0.54 -0.16 0.00 10 1 0.00 0.05 -0.02 0.00 0.00 0.00 0.02 -0.51 0.20 11 1 0.00 -0.03 0.01 0.00 0.00 0.00 -0.01 0.24 -0.03 12 1 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.05 0.42 13 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.30 -0.04 0.15 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.02 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 16 6 0.00 -0.01 0.00 -0.04 0.06 0.02 0.00 0.00 0.00 17 6 0.02 -0.01 0.01 -0.05 0.00 -0.03 0.00 0.00 0.00 18 6 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 19 1 -0.05 -0.04 -0.03 0.01 0.03 0.01 0.00 -0.01 0.00 20 1 0.03 -0.01 -0.07 -0.03 0.04 0.03 0.00 0.00 -0.02 21 6 -0.05 0.02 -0.02 0.14 -0.02 0.06 0.00 0.00 0.00 22 6 0.03 -0.04 0.00 -0.10 0.10 0.01 0.00 0.00 0.00 23 7 -0.02 0.02 0.00 0.09 -0.09 -0.01 0.00 0.00 0.00 24 1 0.09 -0.08 0.00 -0.33 0.28 -0.01 0.00 0.00 0.00 25 6 0.03 0.01 0.02 -0.07 -0.03 -0.06 0.00 0.00 0.00 26 6 -0.05 0.01 -0.02 0.13 -0.03 0.05 0.00 0.00 0.00 27 6 0.03 -0.06 -0.02 -0.09 0.18 0.07 0.00 0.00 0.00 28 6 0.01 0.03 0.02 -0.02 -0.08 -0.06 0.00 0.00 0.00 29 1 -0.02 0.05 0.02 0.04 -0.14 -0.06 0.00 0.00 0.00 30 1 -0.02 0.18 0.10 0.07 -0.52 -0.29 0.00 0.00 0.00 31 1 0.06 0.09 0.09 -0.15 -0.24 -0.24 0.01 0.00 0.01 32 1 -0.04 0.05 0.01 0.11 -0.13 -0.03 0.00 0.00 0.00 33 6 0.11 0.06 -0.04 0.03 0.02 -0.02 0.00 0.00 0.00 34 6 0.01 -0.03 0.08 0.01 -0.01 0.02 0.00 0.00 0.00 35 6 -0.15 -0.06 -0.02 -0.05 -0.02 -0.01 0.00 0.00 0.00 36 6 0.12 0.10 -0.12 0.04 0.03 -0.04 0.00 0.00 0.00 37 6 0.09 -0.01 0.16 0.03 0.00 0.05 0.00 0.00 0.00 38 6 -0.16 -0.06 -0.03 -0.05 -0.02 -0.01 0.00 0.00 0.00 39 1 0.46 0.19 -0.03 0.16 0.07 -0.01 0.01 0.01 0.00 40 8 -0.03 -0.01 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 41 6 0.04 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 42 8 -0.04 -0.03 0.03 -0.01 -0.01 0.01 0.00 0.00 0.00 43 1 -0.19 0.08 0.08 -0.07 0.03 0.03 -0.01 0.00 0.00 44 1 -0.15 -0.18 0.01 -0.05 -0.06 0.00 -0.01 -0.01 0.00 45 1 0.41 0.19 -0.03 0.14 0.06 -0.01 0.01 0.00 0.00 46 1 0.18 0.19 -0.30 0.06 0.06 -0.09 0.00 0.00 -0.01 47 1 -0.02 -0.01 0.01 -0.03 0.01 0.01 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 112 113 114 A A A Frequencies -- 1576.0792 1623.0529 1648.1190 Red. masses -- 1.1496 6.0045 7.0602 Frc consts -- 1.6824 9.3195 11.2991 IR Inten -- 0.0578 3.5681 2.0068 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 2 7 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.01 3 6 0.00 0.00 0.00 0.01 0.01 0.01 0.02 0.01 0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.02 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 14 8 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 15 6 0.00 0.00 0.00 -0.04 0.01 -0.02 -0.08 0.01 -0.04 16 6 0.00 0.00 0.00 0.16 0.06 0.13 0.32 0.05 0.21 17 6 0.00 0.00 0.00 -0.04 -0.14 -0.12 -0.26 -0.15 -0.24 18 6 0.00 0.00 0.00 -0.01 0.04 0.02 0.03 0.02 0.03 19 1 0.00 0.00 0.00 0.02 0.06 0.03 0.03 0.10 0.04 20 1 0.00 0.00 0.00 -0.02 0.04 0.07 -0.11 0.21 0.15 21 6 0.00 0.00 0.00 -0.18 -0.05 -0.13 0.21 0.04 0.14 22 6 0.00 0.00 0.00 -0.12 0.27 0.11 -0.14 0.02 -0.06 23 7 0.00 0.00 0.00 0.05 -0.06 -0.01 -0.05 0.03 -0.01 24 1 0.00 0.00 0.00 -0.13 0.10 -0.02 0.27 -0.23 -0.01 25 6 0.00 0.00 0.00 0.02 -0.16 -0.09 0.21 -0.06 0.08 26 6 0.00 0.00 0.00 0.15 0.17 0.19 -0.17 -0.05 -0.13 27 6 0.00 0.00 0.00 -0.04 -0.19 -0.14 0.08 0.01 0.05 28 6 0.00 0.00 0.00 0.12 0.04 0.09 -0.17 0.04 -0.07 29 1 0.00 0.00 0.00 -0.17 0.21 0.04 0.17 -0.15 0.00 30 1 0.00 0.00 0.00 -0.16 0.28 0.09 0.09 -0.01 0.04 31 1 0.00 0.00 0.00 -0.36 -0.16 -0.30 0.12 0.14 0.16 32 1 0.00 0.00 0.00 -0.18 -0.08 -0.15 -0.24 0.18 -0.02 33 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 35 6 -0.02 -0.01 0.00 0.01 0.00 0.00 0.03 0.01 0.00 36 6 0.02 0.02 -0.03 -0.01 0.00 0.00 -0.03 -0.01 -0.01 37 6 0.03 0.00 0.03 0.00 0.00 0.00 0.02 0.01 -0.01 38 6 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 39 1 0.06 0.02 0.00 0.01 0.00 0.00 0.03 0.01 0.00 40 8 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 -0.08 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.01 42 8 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.63 -0.27 -0.15 0.00 0.00 0.00 0.00 0.01 -0.02 44 1 0.48 0.51 0.09 0.00 0.00 -0.01 0.00 0.01 -0.02 45 1 0.05 0.02 0.00 -0.01 0.00 0.00 -0.04 -0.02 0.01 46 1 0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 47 1 0.00 0.00 0.00 -0.10 0.01 -0.01 -0.15 0.03 -0.02 48 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 115 116 117 A A A Frequencies -- 1662.4073 1679.2572 1681.5049 Red. masses -- 6.9358 7.7024 6.3444 Frc consts -- 11.2933 12.7970 10.5691 IR Inten -- 7.1072 1.8449 2.4022 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 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 0.01 0.01 0.00 0.01 0.00 0.01 -0.02 -0.01 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.01 0.01 15 6 -0.01 0.00 0.00 -0.03 0.00 -0.03 0.03 0.01 0.02 16 6 -0.02 0.00 -0.01 0.06 0.02 0.05 -0.17 -0.09 -0.15 17 6 0.02 0.01 0.02 -0.03 -0.04 -0.04 0.08 0.14 0.14 18 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.03 -0.02 19 1 0.00 0.00 0.00 0.01 0.02 0.01 -0.02 -0.06 -0.03 20 1 0.01 -0.01 -0.01 -0.01 0.02 0.03 0.04 -0.07 -0.07 21 6 -0.02 0.00 -0.01 -0.05 0.04 0.00 0.17 -0.13 0.01 22 6 0.02 -0.02 0.00 0.05 -0.06 -0.01 -0.20 0.22 0.03 23 7 0.00 0.00 0.00 -0.03 0.02 0.00 0.09 -0.04 0.02 24 1 0.00 0.00 0.00 0.09 -0.09 0.00 -0.30 0.29 0.02 25 6 -0.03 0.01 -0.01 -0.06 0.04 -0.01 0.21 -0.15 0.02 26 6 0.02 0.00 0.01 0.03 -0.01 0.01 -0.09 0.05 -0.02 27 6 -0.01 0.01 0.00 -0.03 0.05 0.01 0.11 -0.17 -0.05 28 6 0.02 -0.01 0.01 0.06 -0.05 0.01 -0.22 0.16 -0.02 29 1 -0.03 0.02 -0.01 -0.09 0.04 -0.03 0.32 -0.13 0.10 30 1 -0.01 -0.01 -0.01 -0.01 -0.05 -0.04 0.03 0.18 0.13 31 1 0.00 -0.01 -0.01 0.01 -0.03 -0.02 -0.03 0.11 0.05 32 1 0.03 -0.02 0.01 0.07 -0.02 0.02 -0.26 0.09 -0.09 33 6 0.16 0.04 0.10 0.02 -0.08 0.27 0.02 -0.02 0.07 34 6 -0.11 -0.04 -0.02 0.08 0.14 -0.30 0.01 0.03 -0.07 35 6 0.34 0.11 0.09 0.00 -0.06 0.16 0.01 -0.01 0.04 36 6 -0.34 -0.08 -0.19 -0.11 0.06 -0.31 -0.04 0.01 -0.08 37 6 0.25 0.12 -0.03 -0.15 -0.18 0.35 -0.03 -0.04 0.08 38 6 -0.30 -0.14 0.01 0.12 0.11 -0.16 0.01 0.02 -0.04 39 1 0.38 0.14 0.02 -0.15 -0.01 -0.19 -0.02 0.00 -0.04 40 8 -0.02 0.00 0.00 0.02 0.01 -0.02 0.00 0.00 0.00 41 6 0.02 -0.01 0.07 0.04 0.02 -0.02 0.01 0.01 0.00 42 8 0.03 0.01 0.00 0.01 0.00 0.02 0.00 0.00 0.00 43 1 -0.03 0.06 -0.16 -0.02 0.04 0.06 -0.01 0.01 0.01 44 1 -0.04 0.05 -0.24 -0.04 -0.09 0.04 -0.01 -0.02 0.00 45 1 -0.35 -0.19 0.11 0.08 -0.03 0.19 0.00 -0.02 0.05 46 1 -0.11 -0.04 -0.03 -0.20 -0.21 0.34 -0.06 -0.05 0.09 47 1 0.10 0.05 -0.03 0.13 0.11 -0.06 0.17 -0.02 -0.01 48 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 118 119 120 A A A Frequencies -- 1765.0026 1774.3625 2977.8119 Red. masses -- 11.2442 10.7762 1.0821 Frc consts -- 20.6380 19.9894 5.6536 IR Inten -- 246.4197 255.9153 31.3370 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.03 -0.03 0.00 -0.04 0.05 0.02 -0.06 2 7 -0.09 -0.01 -0.05 0.00 -0.01 -0.01 0.00 0.00 0.00 3 6 0.54 0.27 0.49 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 -0.04 -0.04 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 5 7 -0.01 -0.01 -0.01 -0.09 0.03 -0.10 0.00 0.00 0.00 6 6 0.01 -0.01 0.00 0.41 0.18 0.61 0.00 0.00 0.00 7 8 0.00 0.00 0.00 -0.23 -0.14 -0.37 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.01 0.03 0.04 0.00 0.00 0.00 9 1 -0.01 0.00 0.00 0.09 -0.15 -0.16 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 -0.03 -0.22 -0.11 0.00 0.00 0.00 11 1 0.01 -0.01 0.00 0.10 -0.08 0.02 0.00 0.00 0.00 12 1 0.07 0.26 0.09 -0.02 0.02 0.09 0.01 0.00 0.00 13 1 0.00 0.05 0.04 0.13 0.06 0.10 -0.02 -0.02 0.04 14 8 -0.31 -0.18 -0.30 0.00 0.01 0.00 0.00 0.00 0.00 15 6 0.03 0.02 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 16 6 -0.03 -0.02 -0.03 0.02 0.00 0.01 0.00 0.00 0.00 17 6 0.02 0.02 0.02 -0.02 -0.01 -0.02 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.01 19 1 -0.01 -0.01 -0.01 -0.01 0.05 0.03 0.05 0.01 -0.08 20 1 0.01 -0.02 0.00 -0.01 0.05 0.04 0.01 0.01 0.01 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 7 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.02 0.02 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.06 -0.14 0.04 -0.01 0.01 0.00 0.00 0.00 -0.01 48 1 0.13 0.07 0.13 0.05 -0.07 0.01 -0.60 -0.26 0.75 121 122 123 A A A Frequencies -- 2993.8498 3026.1100 3038.6016 Red. masses -- 1.0733 1.0665 1.0411 Frc consts -- 5.6680 5.7540 5.6635 IR Inten -- 31.5780 150.8810 64.3775 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 6 0.03 0.04 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 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 -0.05 0.02 9 1 0.01 0.02 -0.02 0.00 0.01 0.00 0.19 0.59 -0.51 10 1 -0.03 0.00 0.01 -0.01 0.00 0.00 -0.50 -0.01 0.10 11 1 0.01 0.00 0.01 0.00 0.00 0.00 0.13 0.03 0.24 12 1 0.14 -0.03 -0.02 0.00 0.00 0.00 0.02 -0.01 0.00 13 1 -0.46 -0.43 0.76 0.00 0.00 0.00 0.02 0.02 -0.04 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 -0.06 0.03 0.02 0.00 0.00 0.00 42 8 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 0.10 0.27 0.07 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.66 -0.64 -0.26 -0.01 0.01 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 48 1 0.03 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 124 125 126 A A A Frequencies -- 3051.1344 3051.9832 3094.3674 Red. masses -- 1.0730 1.0818 1.1017 Frc consts -- 5.8853 5.9367 6.2150 IR Inten -- 8.7681 20.1763 29.0498 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 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 -0.07 -0.03 0.05 9 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.11 0.40 -0.35 10 1 0.00 0.00 0.00 0.01 0.00 0.00 0.81 -0.01 -0.14 11 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.02 -0.09 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.01 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.01 0.00 0.03 -0.01 0.00 -0.07 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 0.02 0.00 -0.07 0.01 0.00 -0.03 0.00 0.00 0.00 19 1 -0.44 -0.12 0.76 -0.19 -0.05 0.32 0.00 0.00 0.00 20 1 0.19 0.11 0.03 0.09 0.05 0.02 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 -0.08 -0.02 -0.38 0.18 0.05 0.90 0.00 0.00 0.00 48 1 -0.04 -0.02 0.05 -0.02 -0.01 0.03 0.00 0.00 0.00 127 128 129 A A A Frequencies -- 3114.9841 3115.3181 3124.4944 Red. masses -- 1.1048 1.0893 1.0925 Frc consts -- 6.3159 6.2288 6.2837 IR Inten -- 58.3765 5.8660 9.2453 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 6 0.00 0.00 0.00 -0.08 0.02 0.01 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 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 1 0.00 0.00 0.00 -0.01 -0.03 0.03 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 12 1 0.05 -0.02 0.00 0.94 -0.30 0.01 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.04 0.06 -0.09 0.00 0.00 0.00 14 8 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 -0.08 -0.04 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.02 -0.20 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.82 0.47 0.22 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 -0.01 -0.09 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 42 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.36 0.86 0.20 -0.02 -0.05 -0.01 0.00 0.00 0.00 44 1 -0.20 0.17 0.07 0.01 -0.01 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.03 130 131 132 A A A Frequencies -- 3181.2117 3187.5952 3188.2567 Red. masses -- 1.0851 1.0884 1.0976 Frc consts -- 6.4698 6.5160 6.5735 IR Inten -- 1.5880 2.7826 0.9845 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 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 -0.05 0.00 -0.07 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.11 0.09 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 -0.05 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.48 0.13 0.82 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.00 0.00 -0.01 -0.01 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.01 0.03 0.02 -0.01 -0.04 -0.03 0.00 0.00 0.00 26 6 0.03 -0.03 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 27 6 -0.04 0.00 -0.02 -0.03 0.00 -0.01 0.00 0.00 0.00 28 6 0.01 0.03 0.02 0.01 0.04 0.03 0.00 0.00 0.00 29 1 -0.12 -0.33 -0.28 -0.16 -0.45 -0.38 0.00 0.00 0.00 30 1 0.48 -0.02 0.25 0.30 -0.01 0.16 0.00 0.00 0.00 31 1 -0.33 0.40 0.07 0.19 -0.23 -0.04 0.00 0.00 0.00 32 1 -0.11 -0.35 -0.29 0.16 0.48 0.40 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 133 134 135 A A A Frequencies -- 3197.8559 3209.3602 3209.5112 Red. masses -- 1.0935 1.0883 1.0964 Frc consts -- 6.5884 6.6046 6.6545 IR Inten -- 33.1131 7.9030 30.0386 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 20 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 -0.01 -0.03 -0.03 0.00 0.00 0.00 0.01 0.02 0.02 26 6 0.03 -0.03 0.00 0.01 -0.01 0.00 -0.04 0.04 0.01 27 6 -0.04 0.00 -0.02 0.01 0.00 0.01 -0.05 0.00 -0.03 28 6 -0.01 -0.04 -0.03 0.00 0.00 0.00 -0.01 -0.02 -0.02 29 1 0.14 0.41 0.35 -0.02 -0.05 -0.04 0.08 0.23 0.20 30 1 0.40 -0.02 0.21 -0.12 0.00 -0.06 0.53 -0.02 0.29 31 1 -0.30 0.36 0.06 -0.09 0.11 0.02 0.39 -0.47 -0.09 32 1 0.12 0.38 0.31 0.02 0.05 0.04 -0.08 -0.23 -0.19 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.07 0.01 0.04 0.01 0.00 0.01 35 6 0.00 0.00 0.00 -0.01 0.01 -0.03 0.00 0.00 -0.01 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 8 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 0.05 -0.10 0.35 0.01 -0.02 0.08 46 1 0.00 0.00 0.00 -0.77 -0.17 -0.43 -0.17 -0.04 -0.10 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 136 137 138 A A A Frequencies -- 3228.1484 3245.6051 3659.1421 Red. masses -- 1.0941 1.0919 1.0797 Frc consts -- 6.7175 6.7768 8.5178 IR Inten -- 5.4006 0.6284 50.2422 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 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 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.05 -0.04 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.52 0.61 0.59 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.01 -0.02 0.08 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 -0.01 0.03 -0.08 0.00 0.00 0.00 39 1 0.00 0.01 -0.03 0.13 -0.30 0.94 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 8 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 -0.11 0.26 -0.88 0.00 0.01 -0.03 0.00 0.00 0.00 46 1 -0.32 -0.07 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 6 and mass 12.00000 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 7 and mass 14.00307 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 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 6 and mass 12.00000 Atom 34 has atomic number 6 and mass 12.00000 Atom 35 has atomic number 6 and mass 12.00000 Atom 36 has atomic number 6 and mass 12.00000 Atom 37 has atomic number 6 and mass 12.00000 Atom 38 has atomic number 6 and mass 12.00000 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 8 and mass 15.99491 Atom 41 has atomic number 6 and mass 12.00000 Atom 42 has atomic number 8 and mass 15.99491 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Molecular mass: 389.13756 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 10010.548759 13012.788738 20046.458821 X 0.999430 -0.033735 0.001578 Y 0.033732 0.999428 0.002383 Z -0.001657 -0.002328 0.999996 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00865 0.00666 0.00432 Rotational constants (GHZ): 0.18028 0.13869 0.09003 Zero-point vibrational energy 1000596.7 (Joules/Mol) 239.14834 (Kcal/Mol) Warning -- explicit consideration of 38 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 14.54 44.59 55.66 61.88 89.48 (Kelvin) 120.35 138.35 164.22 168.69 183.87 212.13 228.45 264.09 283.20 293.64 334.06 346.41 368.51 398.62 421.33 471.81 490.41 513.99 538.50 580.85 605.56 618.62 625.34 638.43 666.83 684.07 756.97 799.69 830.85 842.70 846.65 870.80 880.04 904.68 945.36 959.46 1005.68 1027.21 1055.62 1078.34 1088.11 1106.61 1117.24 1129.88 1142.70 1166.59 1191.71 1201.83 1235.96 1256.47 1271.36 1299.12 1327.02 1337.37 1339.92 1363.55 1391.60 1403.19 1439.14 1465.40 1468.13 1496.59 1504.97 1547.10 1561.82 1610.60 1637.25 1658.02 1660.01 1665.88 1675.13 1686.44 1698.83 1717.29 1727.68 1751.56 1762.89 1793.19 1807.52 1820.83 1845.67 1858.46 1864.64 1876.69 1886.57 1923.15 1939.32 1952.28 1974.98 1992.61 2021.05 2033.12 2050.72 2060.64 2083.56 2089.03 2121.85 2141.38 2152.07 2168.56 2175.35 2181.66 2197.41 2215.61 2217.62 2237.31 2267.62 2335.21 2371.27 2391.83 2416.07 2419.31 2539.44 2552.91 4284.40 4307.48 4353.89 4371.86 4389.90 4391.12 4452.10 4481.76 4482.24 4495.44 4577.05 4586.23 4587.18 4601.00 4617.55 4617.77 4644.58 4669.70 5264.68 Zero-point correction= 0.381107 (Hartree/Particle) Thermal correction to Energy= 0.404441 Thermal correction to Enthalpy= 0.405385 Thermal correction to Gibbs Free Energy= 0.326376 Sum of electronic and zero-point Energies= -1314.559164 Sum of electronic and thermal Energies= -1314.535830 Sum of electronic and thermal Enthalpies= -1314.534886 Sum of electronic and thermal Free Energies= -1314.613895 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 253.791 91.670 166.290 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.768 Rotational 0.889 2.981 36.211 Vibrational 252.013 85.708 86.310 Vibration 1 0.593 1.987 7.990 Vibration 2 0.594 1.984 5.765 Vibration 3 0.594 1.981 5.325 Vibration 4 0.595 1.980 5.115 Vibration 5 0.597 1.972 4.386 Vibration 6 0.601 1.960 3.803 Vibration 7 0.603 1.952 3.531 Vibration 8 0.607 1.938 3.197 Vibration 9 0.608 1.935 3.145 Vibration 10 0.611 1.925 2.979 Vibration 11 0.617 1.905 2.705 Vibration 12 0.621 1.893 2.564 Vibration 13 0.631 1.862 2.292 Vibration 14 0.636 1.844 2.163 Vibration 15 0.640 1.834 2.096 Vibration 16 0.653 1.792 1.862 Vibration 17 0.658 1.778 1.797 Vibration 18 0.666 1.752 1.688 Vibration 19 0.678 1.716 1.552 Vibration 20 0.688 1.687 1.458 Vibration 21 0.711 1.620 1.270 Vibration 22 0.720 1.594 1.208 Vibration 23 0.732 1.560 1.134 Vibration 24 0.745 1.525 1.062 Vibration 25 0.769 1.462 0.949 Vibration 26 0.783 1.425 0.889 Vibration 27 0.791 1.405 0.859 Vibration 28 0.795 1.395 0.844 Vibration 29 0.803 1.375 0.815 Vibration 30 0.821 1.331 0.756 Vibration 31 0.832 1.305 0.722 Vibration 32 0.881 1.192 0.596 Vibration 33 0.911 1.127 0.532 Vibration 34 0.934 1.080 0.490 Vibration 35 0.943 1.062 0.475 Vibration 36 0.946 1.056 0.470 Vibration 37 0.964 1.021 0.441 Vibration 38 0.971 1.007 0.430 Q Log10(Q) Ln(Q) Total Bot 0.754939-150 -150.122088 -345.668882 Total V=0 0.149505D+26 25.174656 57.966788 Vib (Bot) 0.136780-165 -165.863978 -381.915922 Vib (Bot) 1 0.205001D+02 1.311756 3.020430 Vib (Bot) 2 0.668014D+01 0.824785 1.899138 Vib (Bot) 3 0.534926D+01 0.728294 1.676958 Vib (Bot) 4 0.480921D+01 0.682074 1.570532 Vib (Bot) 5 0.331952D+01 0.521075 1.199819 Vib (Bot) 6 0.246059D+01 0.391040 0.900403 Vib (Bot) 7 0.213577D+01 0.329554 0.758826 Vib (Bot) 8 0.179279D+01 0.253531 0.583776 Vib (Bot) 9 0.174408D+01 0.241566 0.556226 Vib (Bot) 10 0.159608D+01 0.203055 0.467551 Vib (Bot) 11 0.137631D+01 0.138716 0.319405 Vib (Bot) 12 0.127374D+01 0.105079 0.241954 Vib (Bot) 13 0.109291D+01 0.038585 0.088844 Vib (Bot) 14 0.101425D+01 0.006143 0.014145 Vib (Bot) 15 0.975458D+00 -0.010792 -0.024849 Vib (Bot) 16 0.847481D+00 -0.071870 -0.165487 Vib (Bot) 17 0.814108D+00 -0.089318 -0.205662 Vib (Bot) 18 0.759780D+00 -0.119312 -0.274726 Vib (Bot) 19 0.695013D+00 -0.158007 -0.363825 Vib (Bot) 20 0.652020D+00 -0.185739 -0.427680 Vib (Bot) 21 0.570511D+00 -0.243736 -0.561222 Vib (Bot) 22 0.544470D+00 -0.264026 -0.607942 Vib (Bot) 23 0.514017D+00 -0.289023 -0.665500 Vib (Bot) 24 0.485007D+00 -0.314252 -0.723592 Vib (Bot) 25 0.440294D+00 -0.356258 -0.820313 Vib (Bot) 26 0.416903D+00 -0.379965 -0.874901 Vib (Bot) 27 0.405249D+00 -0.392278 -0.903254 Vib (Bot) 28 0.399433D+00 -0.398556 -0.917708 Vib (Bot) 29 0.388427D+00 -0.410691 -0.945651 Vib (Bot) 30 0.365932D+00 -0.436599 -1.005307 Vib (Bot) 31 0.353129D+00 -0.452067 -1.040922 Vib (Bot) 32 0.305076D+00 -0.515592 -1.187195 Vib (Bot) 33 0.280771D+00 -0.551647 -1.270214 Vib (Bot) 34 0.264547D+00 -0.577497 -1.329736 Vib (Bot) 35 0.258682D+00 -0.587234 -1.352157 Vib (Bot) 36 0.256759D+00 -0.590475 -1.359619 Vib (Bot) 37 0.245381D+00 -0.610159 -1.404944 Vib (Bot) 38 0.241191D+00 -0.617638 -1.422164 Vib (V=0) 0.270874D+10 9.432767 21.719748 Vib (V=0) 1 0.210062D+02 1.322348 3.044818 Vib (V=0) 2 0.719882D+01 0.857261 1.973918 Vib (V=0) 3 0.587258D+01 0.768829 1.770293 Vib (V=0) 4 0.533513D+01 0.727145 1.674313 Vib (V=0) 5 0.385696D+01 0.586245 1.349880 Vib (V=0) 6 0.301088D+01 0.478693 1.102233 Vib (V=0) 7 0.269351D+01 0.430319 0.990847 Vib (V=0) 8 0.236121D+01 0.373135 0.859175 Vib (V=0) 9 0.231433D+01 0.364426 0.839122 Vib (V=0) 10 0.217257D+01 0.336973 0.775909 Vib (V=0) 11 0.196432D+01 0.293212 0.675145 Vib (V=0) 12 0.186836D+01 0.271460 0.625060 Vib (V=0) 13 0.170185D+01 0.230922 0.531718 Vib (V=0) 14 0.163079D+01 0.212399 0.489067 Vib (V=0) 15 0.159614D+01 0.203070 0.467587 Vib (V=0) 16 0.148398D+01 0.171429 0.394730 Vib (V=0) 17 0.145539D+01 0.162980 0.375275 Vib (V=0) 18 0.140954D+01 0.149078 0.343265 Vib (V=0) 19 0.135618D+01 0.132317 0.304671 Vib (V=0) 20 0.132166D+01 0.121121 0.278891 Vib (V=0) 21 0.125861D+01 0.099890 0.230005 Vib (V=0) 22 0.123922D+01 0.093149 0.214483 Vib (V=0) 23 0.121709D+01 0.085321 0.196460 Vib (V=0) 24 0.119659D+01 0.077944 0.179472 Vib (V=0) 25 0.116623D+01 0.066783 0.153774 Vib (V=0) 26 0.115101D+01 0.061077 0.140636 Vib (V=0) 27 0.114360D+01 0.058276 0.134185 Vib (V=0) 28 0.113996D+01 0.056889 0.130992 Vib (V=0) 29 0.113315D+01 0.054286 0.124999 Vib (V=0) 30 0.111960D+01 0.049064 0.112973 Vib (V=0) 31 0.111213D+01 0.046155 0.106275 Vib (V=0) 32 0.108572D+01 0.035719 0.082246 Vib (V=0) 33 0.107344D+01 0.030777 0.070868 Vib (V=0) 34 0.106567D+01 0.027624 0.063606 Vib (V=0) 35 0.106295D+01 0.026514 0.061051 Vib (V=0) 36 0.106207D+01 0.026154 0.060222 Vib (V=0) 37 0.105697D+01 0.024061 0.055403 Vib (V=0) 38 0.105513D+01 0.023307 0.053667 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.301724D+09 8.479610 19.525023 Rotational 0.182928D+08 7.262279 16.722016 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004815 -0.000001772 0.000000145 2 7 0.000006580 0.000017089 -0.000010207 3 6 -0.000000594 -0.000020845 -0.000011735 4 6 -0.000003408 0.000005913 -0.000003162 5 7 0.000000744 -0.000000578 0.000010055 6 6 0.000004774 0.000003076 0.000006803 7 8 -0.000000963 0.000000191 -0.000004608 8 6 0.000000857 0.000003892 -0.000002773 9 1 -0.000002443 0.000003218 0.000002598 10 1 -0.000000888 0.000002046 0.000000052 11 1 -0.000001915 0.000004525 0.000002364 12 1 -0.000001784 0.000000319 0.000000238 13 1 -0.000000834 0.000001950 0.000003230 14 8 -0.000010149 0.000007131 0.000017276 15 6 -0.000000429 -0.000001099 0.000005334 16 6 -0.000012058 -0.000000678 0.000004847 17 6 -0.000008415 -0.000021087 -0.000001698 18 6 0.000006740 0.000004333 -0.000005729 19 1 0.000001065 0.000002651 -0.000001296 20 1 0.000001217 0.000001621 0.000003011 21 6 0.000000350 0.000012894 0.000000191 22 6 0.000002371 -0.000002294 -0.000004429 23 7 0.000002648 0.000002497 -0.000000591 24 1 0.000002212 -0.000004896 -0.000005644 25 6 0.000001871 -0.000000133 0.000000683 26 6 0.000000786 -0.000002570 -0.000002345 27 6 0.000001426 -0.000001176 -0.000002895 28 6 0.000004792 0.000001020 0.000000928 29 1 0.000001176 0.000001392 0.000000022 30 1 0.000002210 0.000000535 -0.000000740 31 1 0.000003747 -0.000001298 -0.000002032 32 1 0.000002959 -0.000001810 -0.000000442 33 6 -0.000004261 0.000006756 -0.000000621 34 6 0.000006625 -0.000003718 0.000005794 35 6 0.000000403 -0.000004676 -0.000008439 36 6 0.000001710 0.000007144 0.000003539 37 6 0.000002183 -0.000005277 0.000000345 38 6 0.000000396 -0.000003582 -0.000009795 39 1 0.000000539 -0.000001369 0.000002088 40 8 -0.000006177 -0.000002932 0.000008545 41 6 -0.000001463 0.000006497 -0.000002123 42 8 -0.000004816 -0.000009054 -0.000000512 43 1 0.000001972 -0.000002438 -0.000001113 44 1 -0.000001050 -0.000002605 -0.000000421 45 1 0.000000220 0.000000368 -0.000000401 46 1 0.000000392 0.000002206 0.000000019 47 1 0.000003247 -0.000002177 0.000003358 48 1 0.000000249 -0.000001200 0.000002286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021087 RMS 0.000005169 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018183 RMS 0.000002805 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 --- 0.00038 0.00116 0.00140 0.00169 0.00205 Eigenvalues --- 0.00294 0.00453 0.00566 0.00680 0.00837 Eigenvalues --- 0.00915 0.01026 0.01279 0.01576 0.01602 Eigenvalues --- 0.01630 0.01699 0.01712 0.01834 0.01907 Eigenvalues --- 0.01918 0.01957 0.02143 0.02315 0.02335 Eigenvalues --- 0.02453 0.02665 0.02789 0.02813 0.02949 Eigenvalues --- 0.03044 0.03476 0.03588 0.03725 0.04143 Eigenvalues --- 0.04577 0.04859 0.05165 0.05417 0.05457 Eigenvalues --- 0.05910 0.06315 0.06367 0.06559 0.06873 Eigenvalues --- 0.07681 0.08421 0.08816 0.09118 0.10044 Eigenvalues --- 0.10378 0.10782 0.10881 0.11044 0.11178 Eigenvalues --- 0.11219 0.11326 0.11747 0.12415 0.12428 Eigenvalues --- 0.12506 0.13231 0.13817 0.15558 0.16411 Eigenvalues --- 0.16635 0.17126 0.17416 0.17972 0.18052 Eigenvalues --- 0.18191 0.18541 0.19235 0.19332 0.19367 Eigenvalues --- 0.19521 0.20596 0.21018 0.21545 0.21769 Eigenvalues --- 0.21876 0.22145 0.23085 0.23306 0.24183 Eigenvalues --- 0.24638 0.26187 0.26611 0.27289 0.27549 Eigenvalues --- 0.28392 0.29543 0.29778 0.30296 0.30969 Eigenvalues --- 0.31000 0.31500 0.31776 0.31990 0.32485 Eigenvalues --- 0.32785 0.33021 0.33227 0.33632 0.33884 Eigenvalues --- 0.34112 0.34827 0.34954 0.35057 0.35403 Eigenvalues --- 0.35667 0.35721 0.36033 0.36189 0.36235 Eigenvalues --- 0.36395 0.36783 0.37278 0.37507 0.38054 Eigenvalues --- 0.39206 0.39778 0.40378 0.41707 0.41838 Eigenvalues --- 0.43510 0.43744 0.44439 0.46305 0.46760 Eigenvalues --- 0.47428 0.47684 0.48509 0.49094 0.51322 Eigenvalues --- 0.51816 0.81715 0.82302 Angle between quadratic step and forces= 78.64 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00076924 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80752 -0.00001 0.00000 -0.00005 -0.00005 2.80747 R2 2.91049 0.00000 0.00000 0.00001 0.00001 2.91050 R3 2.90348 0.00000 0.00000 0.00002 0.00002 2.90350 R4 2.08494 0.00000 0.00000 -0.00001 -0.00001 2.08493 R5 2.58209 -0.00002 0.00000 -0.00004 -0.00004 2.58204 R6 2.82958 0.00000 0.00000 -0.00002 -0.00002 2.82956 R7 2.88138 0.00000 0.00000 -0.00002 -0.00002 2.88136 R8 2.31813 0.00002 0.00000 0.00002 0.00002 2.31815 R9 2.74420 0.00000 0.00000 0.00001 0.00001 2.74420 R10 2.06634 0.00000 0.00000 0.00000 0.00000 2.06634 R11 2.08477 0.00000 0.00000 0.00000 0.00000 2.08476 R12 2.57587 0.00000 0.00000 0.00001 0.00001 2.57587 R13 2.75138 0.00000 0.00000 0.00001 0.00001 2.75139 R14 2.31613 0.00000 0.00000 0.00001 0.00001 2.31613 R15 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 R16 2.07155 0.00000 0.00000 -0.00001 -0.00001 2.07154 R17 2.05900 0.00000 0.00000 -0.00001 -0.00001 2.05899 R18 2.82472 0.00001 0.00000 0.00002 0.00002 2.82474 R19 2.90225 -0.00001 0.00000 -0.00003 -0.00003 2.90222 R20 2.07240 0.00000 0.00000 -0.00001 -0.00001 2.07239 R21 2.58404 0.00001 0.00000 0.00002 0.00002 2.58406 R22 2.61229 -0.00001 0.00000 -0.00002 -0.00002 2.61227 R23 2.82571 0.00001 0.00000 0.00002 0.00002 2.82574 R24 2.71978 -0.00001 0.00000 -0.00004 -0.00004 2.71974 R25 2.07485 0.00000 0.00000 0.00000 0.00000 2.07485 R26 2.06528 0.00000 0.00000 -0.00001 -0.00001 2.06527 R27 2.69274 0.00000 0.00000 -0.00002 -0.00002 2.69272 R28 2.65502 0.00000 0.00000 0.00000 0.00000 2.65502 R29 2.61499 0.00000 0.00000 0.00000 0.00000 2.61499 R30 2.64122 0.00000 0.00000 -0.00001 -0.00001 2.64122 R31 1.90593 -0.00001 0.00000 -0.00001 -0.00001 1.90592 R32 2.62854 0.00000 0.00000 0.00000 0.00000 2.62854 R33 2.05408 0.00000 0.00000 0.00000 0.00000 2.05408 R34 2.66357 0.00000 0.00000 0.00000 0.00000 2.66357 R35 2.05323 0.00000 0.00000 0.00000 0.00000 2.05323 R36 2.62585 0.00000 0.00000 0.00000 0.00000 2.62585 R37 2.05324 0.00000 0.00000 0.00000 0.00000 2.05324 R38 2.05419 0.00000 0.00000 0.00000 0.00000 2.05419 R39 2.64342 0.00000 0.00000 0.00002 0.00002 2.64344 R40 2.66708 -0.00001 0.00000 -0.00004 -0.00004 2.66703 R41 2.65493 0.00000 0.00000 -0.00003 -0.00003 2.65491 R42 2.05117 0.00000 0.00000 0.00000 0.00000 2.05116 R43 2.61021 0.00000 0.00000 0.00002 0.00002 2.61023 R44 2.04962 0.00000 0.00000 0.00000 0.00000 2.04962 R45 2.63065 0.00000 0.00000 0.00000 0.00000 2.63065 R46 2.59735 0.00000 0.00000 0.00002 0.00002 2.59737 R47 2.60733 0.00000 0.00000 0.00001 0.00001 2.60734 R48 2.60220 0.00000 0.00000 0.00004 0.00004 2.60224 R49 2.04709 0.00000 0.00000 0.00000 0.00000 2.04709 R50 2.70334 0.00000 0.00000 -0.00004 -0.00004 2.70330 R51 2.70820 0.00000 0.00000 0.00001 0.00001 2.70821 R52 2.06684 0.00000 0.00000 -0.00005 -0.00005 2.06679 R53 2.07772 0.00000 0.00000 0.00003 0.00003 2.07775 A1 1.95107 0.00000 0.00000 0.00008 0.00008 1.95115 A2 1.97523 0.00000 0.00000 -0.00003 -0.00003 1.97520 A3 1.88970 0.00000 0.00000 0.00003 0.00003 1.88973 A4 1.91601 0.00000 0.00000 -0.00004 -0.00004 1.91597 A5 1.86184 0.00000 0.00000 -0.00003 -0.00003 1.86180 A6 1.86419 0.00000 0.00000 -0.00001 -0.00001 1.86418 A7 2.06955 0.00001 0.00000 0.00017 0.00017 2.06972 A8 2.14273 0.00000 0.00000 0.00001 0.00001 2.14274 A9 2.00511 -0.00001 0.00000 -0.00006 -0.00006 2.00505 A10 2.03469 0.00000 0.00000 0.00003 0.00003 2.03472 A11 2.16567 -0.00001 0.00000 -0.00005 -0.00005 2.16561 A12 2.08277 0.00001 0.00000 0.00002 0.00002 2.08279 A13 2.00372 0.00000 0.00000 -0.00001 -0.00001 2.00371 A14 1.85192 0.00000 0.00000 0.00000 0.00000 1.85193 A15 1.88841 0.00000 0.00000 0.00003 0.00003 1.88844 A16 1.90420 0.00000 0.00000 -0.00001 -0.00001 1.90419 A17 1.94743 0.00000 0.00000 0.00000 0.00000 1.94743 A18 1.86060 0.00000 0.00000 0.00000 0.00000 1.86059 A19 2.11818 0.00000 0.00000 0.00002 0.00002 2.11820 A20 2.05589 0.00000 0.00000 -0.00007 -0.00007 2.05582 A21 2.09600 0.00000 0.00000 -0.00005 -0.00005 2.09596 A22 2.01707 0.00000 0.00000 0.00009 0.00009 2.01716 A23 2.10675 0.00000 0.00000 -0.00008 -0.00008 2.10667 A24 2.15893 0.00000 0.00000 -0.00001 -0.00001 2.15892 A25 1.93643 0.00000 0.00000 -0.00001 -0.00001 1.93642 A26 1.92271 0.00000 0.00000 -0.00001 -0.00001 1.92270 A27 1.88566 0.00000 0.00000 0.00001 0.00001 1.88567 A28 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A29 1.90590 0.00000 0.00000 0.00001 0.00001 1.90591 A30 1.91724 0.00000 0.00000 0.00000 0.00000 1.91724 A31 1.90748 0.00000 0.00000 0.00001 0.00001 1.90749 A32 1.95141 -0.00001 0.00000 -0.00001 -0.00001 1.95140 A33 1.84982 0.00000 0.00000 0.00003 0.00003 1.84984 A34 1.96190 0.00001 0.00000 0.00002 0.00002 1.96192 A35 1.91976 0.00000 0.00000 0.00000 0.00000 1.91976 A36 1.86975 0.00000 0.00000 -0.00004 -0.00004 1.86971 A37 2.19755 0.00000 0.00000 0.00000 0.00000 2.19755 A38 2.16508 0.00000 0.00000 0.00001 0.00001 2.16510 A39 1.91948 0.00000 0.00000 0.00000 0.00000 1.91948 A40 2.09740 0.00000 0.00000 -0.00001 -0.00001 2.09739 A41 1.87003 0.00000 0.00000 -0.00001 -0.00001 1.87003 A42 2.31574 0.00000 0.00000 0.00002 0.00002 2.31576 A43 1.90278 0.00000 0.00000 0.00000 0.00000 1.90279 A44 1.91037 0.00000 0.00000 -0.00002 -0.00002 1.91035 A45 1.87476 0.00000 0.00000 0.00001 0.00001 1.87477 A46 1.96150 0.00000 0.00000 0.00001 0.00001 1.96151 A47 1.96321 0.00000 0.00000 0.00001 0.00001 1.96321 A48 1.84852 0.00000 0.00000 -0.00001 -0.00001 1.84851 A49 1.85983 0.00000 0.00000 0.00001 0.00001 1.85984 A50 2.34791 0.00000 0.00000 -0.00001 -0.00001 2.34790 A51 2.07544 0.00000 0.00000 0.00000 0.00000 2.07544 A52 1.87630 0.00000 0.00000 0.00000 0.00000 1.87630 A53 2.13221 0.00000 0.00000 0.00001 0.00001 2.13222 A54 2.27462 0.00000 0.00000 -0.00001 -0.00001 2.27461 A55 1.89906 0.00000 0.00000 0.00000 0.00000 1.89906 A56 2.18761 0.00000 0.00000 0.00002 0.00002 2.18763 A57 2.19171 0.00000 0.00000 -0.00002 -0.00002 2.19169 A58 2.05142 0.00000 0.00000 0.00000 0.00000 2.05142 A59 2.11744 0.00000 0.00000 -0.00001 -0.00001 2.11743 A60 2.11432 0.00000 0.00000 0.00001 0.00001 2.11433 A61 2.11619 0.00000 0.00000 0.00000 0.00000 2.11618 A62 2.08230 0.00000 0.00000 0.00001 0.00001 2.08231 A63 2.08470 0.00000 0.00000 0.00000 0.00000 2.08470 A64 2.11352 0.00000 0.00000 0.00000 0.00000 2.11352 A65 2.08159 0.00000 0.00000 -0.00001 -0.00001 2.08159 A66 2.08807 0.00000 0.00000 0.00000 0.00000 2.08807 A67 2.07758 0.00000 0.00000 0.00000 0.00000 2.07757 A68 2.10242 0.00000 0.00000 0.00000 0.00000 2.10241 A69 2.10319 0.00000 0.00000 0.00001 0.00001 2.10319 A70 2.10778 0.00000 0.00000 -0.00001 -0.00001 2.10777 A71 2.07753 -0.00001 0.00000 0.00000 0.00000 2.07753 A72 2.09785 0.00000 0.00000 0.00001 0.00001 2.09786 A73 2.12771 0.00000 0.00000 0.00000 0.00000 2.12772 A74 2.08274 0.00000 0.00000 -0.00001 -0.00001 2.08273 A75 2.07265 0.00000 0.00000 0.00001 0.00001 2.07266 A76 2.03942 0.00000 0.00000 -0.00001 -0.00001 2.03942 A77 2.12412 0.00000 0.00000 0.00001 0.00001 2.12413 A78 2.11961 0.00000 0.00000 -0.00001 -0.00001 2.11960 A79 2.12238 0.00000 0.00000 0.00000 0.00000 2.12238 A80 2.24469 0.00000 0.00000 0.00002 0.00002 2.24471 A81 1.91584 0.00000 0.00000 -0.00002 -0.00002 1.91582 A82 2.13307 0.00000 0.00000 -0.00001 -0.00001 2.13307 A83 1.91198 0.00000 0.00000 -0.00003 -0.00003 1.91195 A84 2.23792 0.00000 0.00000 0.00003 0.00003 2.23795 A85 2.04590 0.00000 0.00000 0.00000 0.00000 2.04590 A86 2.11392 0.00000 0.00000 0.00002 0.00002 2.11394 A87 2.12275 0.00000 0.00000 -0.00003 -0.00003 2.12272 A88 1.84172 0.00000 0.00000 -0.00015 -0.00015 1.84157 A89 1.88612 0.00000 0.00000 -0.00006 -0.00006 1.88607 A90 1.91065 0.00000 0.00000 0.00001 0.00001 1.91066 A91 1.91240 0.00000 0.00000 0.00001 0.00001 1.91241 A92 1.90879 0.00000 0.00000 0.00000 0.00000 1.90878 A93 1.90932 0.00000 0.00000 -0.00002 -0.00002 1.90931 A94 1.93585 0.00000 0.00000 0.00005 0.00005 1.93590 A95 1.84034 0.00000 0.00000 -0.00015 -0.00015 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File lengths (MBytes): RWF= 1176 Int= 0 D2E= 0 Chk= 18 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 10 10:28:29 2017.