Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/384976/Gau-120298.inp" -scrdir="/scratch/webmo-1704971/384976/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 120299. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 11-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------- C14H12O3N2 imine p-a o-n C1 --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 8 A8 3 D7 0 N 6 B10 5 A9 4 D8 0 C 11 B11 6 A10 5 D9 0 C 12 B12 11 A11 6 D10 0 C 13 B13 12 A12 11 D11 0 C 14 B14 13 A13 12 D12 0 C 15 B15 14 A14 13 D13 0 C 16 B16 15 A15 14 D14 0 C 13 B17 14 A16 15 D15 0 H 18 B18 13 A17 14 D16 0 H 17 B19 18 A18 13 D17 0 H 16 B20 15 A19 14 D18 0 H 15 B21 16 A20 17 D19 0 N 14 B22 15 A21 16 D20 0 O 23 B23 14 A22 15 D21 0 O 23 B24 14 A23 15 D22 0 H 12 B25 13 A24 14 D23 0 H 5 B26 6 A25 7 D24 0 H 4 B27 5 A26 6 D25 0 H 1 B28 2 A27 3 D26 0 H 1 B29 2 A28 3 D27 0 H 1 B30 2 A29 3 D28 0 Variables: B1 1.41936 B2 1.36267 B3 1.40523 B4 1.38534 B5 1.41147 B6 1.4016 B7 1.40087 B8 1.08391 B9 1.08579 B10 1.40373 B11 1.28306 B12 1.4768 B13 1.41156 B14 1.39671 B15 1.38938 B16 1.3989 B17 1.40775 B18 1.08422 B19 1.08639 B20 1.08569 B21 1.08289 B22 1.47333 B23 1.23066 B24 1.23334 B25 1.08937 B26 1.08603 B27 1.08556 B28 1.09137 B29 1.09794 B30 1.09792 A1 118.34573 A2 115.63405 A3 120.48185 A4 120.63453 A5 118.22404 A6 119.5548 A7 121.07298 A8 120.2631 A9 124.71599 A10 120.67796 A11 119.92465 A12 124.81493 A13 122.17983 A14 119.7376 A15 119.47941 A16 116.42518 A17 117.00219 A18 119.64387 A19 119.85231 A20 121.55452 A21 115.65951 A22 117.48955 A23 118.3842 A24 117.31633 A25 120.07968 A26 121.11796 A27 105.8856 A28 111.53768 A29 111.53451 D1 -179.05691 D2 -179.70613 D3 -0.25905 D4 -1.57175 D5 1.13435 D6 179.1077 D7 179.27987 D8 -179.43969 D9 -26.60636 D10 179.35996 D11 -171.3684 D12 -175.56008 D13 -1.57978 D14 0.78456 D15 1.0948 D16 -179.41147 D17 179.59021 D18 -179.10017 D19 179.97667 D20 177.0552 D21 26.13906 D22 -152.4628 D23 10.28802 D24 176.17149 D25 179.00986 D26 -179.95204 D27 -61.15582 D28 61.23941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4194 estimate D2E/DX2 ! ! R2 R(1,29) 1.0914 estimate D2E/DX2 ! ! R3 R(1,30) 1.0979 estimate D2E/DX2 ! ! R4 R(1,31) 1.0979 estimate D2E/DX2 ! ! R5 R(2,3) 1.3627 estimate D2E/DX2 ! ! R6 R(3,4) 1.4052 estimate D2E/DX2 ! ! R7 R(3,8) 1.4009 estimate D2E/DX2 ! ! R8 R(4,5) 1.3853 estimate D2E/DX2 ! ! R9 R(4,28) 1.0856 estimate D2E/DX2 ! ! R10 R(5,6) 1.4115 estimate D2E/DX2 ! ! R11 R(5,27) 1.086 estimate D2E/DX2 ! ! R12 R(6,7) 1.4016 estimate D2E/DX2 ! ! R13 R(6,11) 1.4037 estimate D2E/DX2 ! ! R14 R(7,8) 1.3937 estimate D2E/DX2 ! ! R15 R(7,10) 1.0858 estimate D2E/DX2 ! ! R16 R(8,9) 1.0839 estimate D2E/DX2 ! ! R17 R(11,12) 1.2831 estimate D2E/DX2 ! ! R18 R(12,13) 1.4768 estimate D2E/DX2 ! ! R19 R(12,26) 1.0894 estimate D2E/DX2 ! ! R20 R(13,14) 1.4116 estimate D2E/DX2 ! ! R21 R(13,18) 1.4078 estimate D2E/DX2 ! ! R22 R(14,15) 1.3967 estimate D2E/DX2 ! ! R23 R(14,23) 1.4733 estimate D2E/DX2 ! ! R24 R(15,16) 1.3894 estimate D2E/DX2 ! ! R25 R(15,22) 1.0829 estimate D2E/DX2 ! ! R26 R(16,17) 1.3989 estimate D2E/DX2 ! ! R27 R(16,21) 1.0857 estimate D2E/DX2 ! ! R28 R(17,18) 1.3889 estimate D2E/DX2 ! ! R29 R(17,20) 1.0864 estimate D2E/DX2 ! ! R30 R(18,19) 1.0842 estimate D2E/DX2 ! ! R31 R(23,24) 1.2307 estimate D2E/DX2 ! ! R32 R(23,25) 1.2333 estimate D2E/DX2 ! ! A1 A(2,1,29) 105.8856 estimate D2E/DX2 ! ! A2 A(2,1,30) 111.5377 estimate D2E/DX2 ! ! A3 A(2,1,31) 111.5345 estimate D2E/DX2 ! ! A4 A(29,1,30) 109.297 estimate D2E/DX2 ! ! A5 A(29,1,31) 109.3087 estimate D2E/DX2 ! ! A6 A(30,1,31) 109.1965 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.3457 estimate D2E/DX2 ! ! A8 A(2,3,4) 115.634 estimate D2E/DX2 ! ! A9 A(2,3,8) 124.8053 estimate D2E/DX2 ! ! A10 A(4,3,8) 119.5548 estimate D2E/DX2 ! ! A11 A(3,4,5) 120.4819 estimate D2E/DX2 ! ! A12 A(3,4,28) 118.3963 estimate D2E/DX2 ! ! A13 A(5,4,28) 121.118 estimate D2E/DX2 ! ! A14 A(4,5,6) 120.6345 estimate D2E/DX2 ! ! A15 A(4,5,27) 119.2479 estimate D2E/DX2 ! ! A16 A(6,5,27) 120.0797 estimate D2E/DX2 ! ! A17 A(5,6,7) 118.224 estimate D2E/DX2 ! ! A18 A(5,6,11) 124.716 estimate D2E/DX2 ! ! A19 A(7,6,11) 117.0277 estimate D2E/DX2 ! ! A20 A(6,7,8) 121.5359 estimate D2E/DX2 ! ! A21 A(6,7,10) 118.1932 estimate D2E/DX2 ! ! A22 A(8,7,10) 120.2631 estimate D2E/DX2 ! ! A23 A(3,8,7) 119.5213 estimate D2E/DX2 ! ! A24 A(3,8,9) 121.073 estimate D2E/DX2 ! ! A25 A(7,8,9) 119.4015 estimate D2E/DX2 ! ! A26 A(6,11,12) 120.678 estimate D2E/DX2 ! ! A27 A(11,12,13) 119.9247 estimate D2E/DX2 ! ! A28 A(11,12,26) 122.7371 estimate D2E/DX2 ! ! A29 A(13,12,26) 117.3163 estimate D2E/DX2 ! ! A30 A(12,13,14) 124.8149 estimate D2E/DX2 ! ! A31 A(12,13,18) 118.678 estimate D2E/DX2 ! ! A32 A(14,13,18) 116.4252 estimate D2E/DX2 ! ! A33 A(13,14,15) 122.1798 estimate D2E/DX2 ! ! A34 A(13,14,23) 122.146 estimate D2E/DX2 ! ! A35 A(15,14,23) 115.6595 estimate D2E/DX2 ! ! A36 A(14,15,16) 119.7376 estimate D2E/DX2 ! ! A37 A(14,15,22) 118.7031 estimate D2E/DX2 ! ! A38 A(16,15,22) 121.5545 estimate D2E/DX2 ! ! A39 A(15,16,17) 119.4794 estimate D2E/DX2 ! ! A40 A(15,16,21) 119.8523 estimate D2E/DX2 ! ! A41 A(17,16,21) 120.6682 estimate D2E/DX2 ! ! A42 A(16,17,18) 120.2856 estimate D2E/DX2 ! ! A43 A(16,17,20) 120.0687 estimate D2E/DX2 ! ! A44 A(18,17,20) 119.6439 estimate D2E/DX2 ! ! A45 A(13,18,17) 121.8734 estimate D2E/DX2 ! ! A46 A(13,18,19) 117.0022 estimate D2E/DX2 ! ! A47 A(17,18,19) 121.1229 estimate D2E/DX2 ! ! A48 A(14,23,24) 117.4896 estimate D2E/DX2 ! ! A49 A(14,23,25) 118.3842 estimate D2E/DX2 ! ! A50 A(24,23,25) 124.1102 estimate D2E/DX2 ! ! D1 D(29,1,2,3) -179.952 estimate D2E/DX2 ! ! D2 D(30,1,2,3) -61.1558 estimate D2E/DX2 ! ! D3 D(31,1,2,3) 61.2394 estimate D2E/DX2 ! ! D4 D(1,2,3,4) -179.0569 estimate D2E/DX2 ! ! D5 D(1,2,3,8) 0.0527 estimate D2E/DX2 ! ! D6 D(2,3,4,5) -179.7061 estimate D2E/DX2 ! ! D7 D(2,3,4,28) 1.0054 estimate D2E/DX2 ! ! D8 D(8,3,4,5) 1.1344 estimate D2E/DX2 ! ! D9 D(8,3,4,28) -178.1541 estimate D2E/DX2 ! ! D10 D(2,3,8,7) -179.2192 estimate D2E/DX2 ! ! D11 D(2,3,8,9) 0.0306 estimate D2E/DX2 ! ! D12 D(4,3,8,7) -0.1421 estimate D2E/DX2 ! ! D13 D(4,3,8,9) 179.1077 estimate D2E/DX2 ! ! D14 D(3,4,5,6) -0.259 estimate D2E/DX2 ! ! D15 D(3,4,5,27) -178.0209 estimate D2E/DX2 ! ! D16 D(28,4,5,6) 179.0099 estimate D2E/DX2 ! ! D17 D(28,4,5,27) 1.248 estimate D2E/DX2 ! ! D18 D(4,5,6,7) -1.5718 estimate D2E/DX2 ! ! D19 D(4,5,6,11) -179.4397 estimate D2E/DX2 ! ! D20 D(27,5,6,7) 176.1715 estimate D2E/DX2 ! ! D21 D(27,5,6,11) -1.6965 estimate D2E/DX2 ! ! D22 D(5,6,7,8) 2.593 estimate D2E/DX2 ! ! D23 D(5,6,7,10) -178.4201 estimate D2E/DX2 ! ! D24 D(11,6,7,8) -179.3743 estimate D2E/DX2 ! ! D25 D(11,6,7,10) -0.3874 estimate D2E/DX2 ! ! D26 D(5,6,11,12) -26.6064 estimate D2E/DX2 ! ! D27 D(7,6,11,12) 155.5025 estimate D2E/DX2 ! ! D28 D(6,7,8,3) -1.754 estimate D2E/DX2 ! ! D29 D(6,7,8,9) 178.9836 estimate D2E/DX2 ! ! D30 D(10,7,8,3) 179.2799 estimate D2E/DX2 ! ! D31 D(10,7,8,9) 0.0175 estimate D2E/DX2 ! ! D32 D(6,11,12,13) 179.36 estimate D2E/DX2 ! ! D33 D(6,11,12,26) -2.3897 estimate D2E/DX2 ! ! D34 D(11,12,13,14) -171.3684 estimate D2E/DX2 ! ! D35 D(11,12,13,18) 12.0461 estimate D2E/DX2 ! ! D36 D(26,12,13,14) 10.288 estimate D2E/DX2 ! ! D37 D(26,12,13,18) -166.2974 estimate D2E/DX2 ! ! D38 D(12,13,14,15) -175.5601 estimate D2E/DX2 ! ! D39 D(12,13,14,23) 5.8931 estimate D2E/DX2 ! ! D40 D(18,13,14,15) 1.0948 estimate D2E/DX2 ! ! D41 D(18,13,14,23) -177.452 estimate D2E/DX2 ! ! D42 D(12,13,18,17) 177.0184 estimate D2E/DX2 ! ! D43 D(12,13,18,19) -2.5416 estimate D2E/DX2 ! ! D44 D(14,13,18,17) 0.1485 estimate D2E/DX2 ! ! D45 D(14,13,18,19) -179.4115 estimate D2E/DX2 ! ! D46 D(13,14,15,16) -1.5798 estimate D2E/DX2 ! ! D47 D(13,14,15,22) 179.2051 estimate D2E/DX2 ! ! D48 D(23,14,15,16) 177.0552 estimate D2E/DX2 ! ! D49 D(23,14,15,22) -2.1599 estimate D2E/DX2 ! ! D50 D(13,14,23,24) -155.2255 estimate D2E/DX2 ! ! D51 D(13,14,23,25) 26.1727 estimate D2E/DX2 ! ! D52 D(15,14,23,24) 26.1391 estimate D2E/DX2 ! ! D53 D(15,14,23,25) -152.4628 estimate D2E/DX2 ! ! D54 D(14,15,16,17) 0.7846 estimate D2E/DX2 ! ! D55 D(14,15,16,21) -179.1002 estimate D2E/DX2 ! ! D56 D(22,15,16,17) 179.9767 estimate D2E/DX2 ! ! D57 D(22,15,16,21) 0.0919 estimate D2E/DX2 ! ! D58 D(15,16,17,18) 0.4242 estimate D2E/DX2 ! ! D59 D(15,16,17,20) 179.93 estimate D2E/DX2 ! ! D60 D(21,16,17,18) -179.6921 estimate D2E/DX2 ! ! D61 D(21,16,17,20) -0.1862 estimate D2E/DX2 ! ! D62 D(16,17,18,13) -0.9018 estimate D2E/DX2 ! ! D63 D(16,17,18,19) 178.6402 estimate D2E/DX2 ! ! D64 D(20,17,18,13) 179.5902 estimate D2E/DX2 ! ! D65 D(20,17,18,19) -0.8678 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 157 maximum allowed number of steps= 186. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.419358 3 6 0 1.199284 0.000000 2.066341 4 6 0 1.132884 -0.020853 3.469845 5 6 0 2.292113 -0.016657 4.228348 6 6 0 3.558800 0.003108 3.605954 7 6 0 3.609532 -0.015587 2.205393 8 6 0 2.449141 0.001057 1.433651 9 1 0 2.528976 0.002462 0.352686 10 1 0 4.584435 -0.026752 1.727494 11 7 0 4.785232 -0.002487 4.288815 12 6 0 4.874203 0.469480 5.478596 13 6 0 6.169745 0.442354 6.186953 14 6 0 6.351021 0.769384 7.548091 15 6 0 7.615023 0.812894 8.140712 16 6 0 8.739785 0.495747 7.389248 17 6 0 8.592636 0.152134 6.041214 18 6 0 7.333205 0.136567 5.455774 19 1 0 7.205764 -0.106427 4.406844 20 1 0 9.465722 -0.096445 5.444409 21 1 0 9.721792 0.514753 7.851877 22 1 0 7.690024 1.083187 9.186645 23 7 0 5.216508 1.056322 8.443211 24 8 0 5.434509 1.760222 9.428868 25 8 0 4.119504 0.559407 8.177149 26 1 0 4.030763 0.924708 5.996391 27 1 0 2.218181 -0.065764 5.310742 28 1 0 0.154922 -0.052066 3.940003 29 1 0 -1.049692 0.000879 -0.298728 30 1 0 0.492694 0.894572 -0.403068 31 1 0 0.491389 -0.895292 -0.403003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419358 0.000000 3 C 2.389152 1.362670 0.000000 4 C 3.650163 2.342725 1.405229 0.000000 5 C 4.809676 3.625532 2.422566 1.385336 0.000000 6 C 5.066357 4.176873 2.817398 2.429849 1.411474 7 C 4.229979 3.694159 2.414306 2.780765 2.414112 8 C 2.837895 2.449183 1.400872 2.424686 2.799161 9 H 2.553452 2.744725 2.169033 3.415597 3.882940 10 H 4.899183 4.594856 3.402173 3.866397 3.392507 11 N 6.425915 5.579627 4.218818 3.743087 2.493893 12 C 7.348012 6.360478 5.036757 4.274690 2.909749 13 C 8.748704 7.809699 6.471523 5.741708 4.368393 14 C 9.894499 8.859390 7.561874 6.669747 5.302197 15 C 11.176787 10.189503 8.872457 8.033073 6.657937 16 C 11.455592 10.595716 9.243282 8.572838 7.199050 17 C 10.504894 9.757976 8.395500 7.892386 6.558320 18 C 9.141117 8.371810 7.009415 6.512502 5.190633 19 H 8.447167 7.801245 6.447254 6.145336 4.917711 20 H 10.920201 10.286410 8.930546 8.563925 7.276389 21 H 12.507206 11.668570 10.313610 9.657040 8.283266 22 H 12.029306 10.983647 9.695449 8.769081 7.411600 23 N 9.980761 8.812621 7.610413 6.524620 5.241035 24 O 11.024329 9.837913 8.674233 7.562153 6.330669 25 O 9.173277 7.934166 6.795778 5.604936 4.389105 26 H 7.284150 6.168579 4.931293 3.959194 2.652366 27 H 5.755748 4.479678 3.401266 2.137472 1.086027 28 H 3.943391 2.525938 2.145696 1.085556 2.156845 29 H 1.091372 2.013374 3.263655 4.355026 5.626934 30 H 1.097938 2.089077 2.719836 4.030794 5.051560 31 H 1.097917 2.089022 2.720354 4.021830 5.046188 6 7 8 9 10 6 C 0.000000 7 C 1.401604 0.000000 8 C 2.439313 1.393689 0.000000 9 H 3.412373 2.144866 1.083910 0.000000 10 H 2.140427 1.085794 2.155596 2.473026 0.000000 11 N 1.403733 2.392298 3.689078 4.536940 2.569294 12 C 2.335503 3.542392 4.739402 5.656248 3.794861 13 C 3.697503 4.755757 6.052398 6.891108 4.756053 14 C 4.891229 6.056102 7.293928 8.183523 6.134657 15 C 6.137811 7.208214 8.504710 9.336917 7.142747 16 C 6.434176 7.311177 8.676754 9.398440 7.042400 17 C 5.593944 6.290706 7.680820 8.315631 5.891168 18 C 4.205447 4.945086 6.328501 7.010001 4.634920 19 H 3.735474 4.217526 5.610427 6.190347 3.749217 20 H 6.187209 6.692737 8.082580 8.605456 6.135738 21 H 7.501475 8.338092 9.713340 10.403697 8.012100 22 H 7.026926 8.160613 9.420551 10.288013 8.155708 23 N 5.220758 6.530064 7.609589 8.590113 6.831795 24 O 6.364909 7.659154 8.713816 9.690662 7.951545 25 O 4.638931 6.021010 6.969694 8.003886 6.492903 26 H 2.605050 3.928518 4.916631 5.912470 4.408549 27 H 2.169863 3.403170 3.884539 4.968256 4.294222 28 H 3.420675 3.865815 3.398244 4.302087 4.951405 29 H 6.040260 5.289543 3.904225 3.637473 5.987464 30 H 5.125228 4.164989 2.828354 2.348078 4.704304 31 H 5.127170 4.159378 2.830112 2.351338 4.695359 11 12 13 14 15 11 N 0.000000 12 C 1.283061 0.000000 13 C 2.391169 1.476799 0.000000 14 C 3.697345 2.560028 1.411562 0.000000 15 C 4.848677 3.836260 2.458312 1.396708 0.000000 16 C 5.049694 4.312077 2.837864 2.409628 1.389378 17 C 4.194178 3.774121 2.444558 2.770652 2.408364 18 C 2.805940 2.481541 1.407753 2.396442 2.783115 19 H 2.425635 2.629923 2.131498 3.371212 3.867094 20 H 4.821951 4.626390 3.421277 3.857007 3.394411 21 H 6.110039 5.397558 3.923551 3.393998 2.147275 22 H 5.797003 4.696287 3.423458 2.139219 1.082894 23 N 4.308838 3.041464 2.525137 1.473327 2.429740 24 O 5.472554 4.193401 3.575942 2.314967 2.703964 25 O 3.984728 2.803542 2.859732 2.327975 3.504887 26 H 2.084402 1.089374 2.200960 2.795621 4.178222 27 H 2.763710 2.714612 4.079313 4.773214 6.156840 28 H 4.643695 4.991081 6.439824 7.216974 8.605069 29 H 7.422392 8.287918 9.714898 10.813590 12.122739 30 H 6.422177 7.346584 8.709867 9.877074 11.123417 31 H 6.422410 7.460889 8.801167 10.016303 11.254293 16 17 18 19 20 16 C 0.000000 17 C 1.398899 0.000000 18 C 2.417808 1.388937 0.000000 19 H 3.407429 2.159036 1.084224 0.000000 20 H 2.158720 1.086392 2.145239 2.486776 0.000000 21 H 1.085691 2.164483 3.404362 4.310977 2.497005 22 H 2.162804 3.402249 3.865592 4.949362 4.306850 23 N 3.720022 4.240918 3.775068 4.647729 5.327054 24 O 4.084581 4.902643 4.693270 5.642911 5.964378 25 O 4.687413 4.973630 4.232322 4.917675 6.039872 26 H 4.929397 4.627047 3.437959 3.697368 5.557537 27 H 6.867810 6.419871 5.121079 5.068991 7.248839 28 H 9.268078 8.697804 7.338998 7.066488 9.431660 29 H 12.457276 11.540894 10.168858 9.502972 11.981946 30 H 11.353139 10.377333 9.038429 8.318807 10.755944 31 H 11.431982 10.404578 9.066447 8.296973 10.740998 21 22 23 24 25 21 H 0.000000 22 H 2.496558 0.000000 23 N 4.576086 2.582963 0.000000 24 O 4.734859 2.367361 1.230658 0.000000 25 O 5.611901 3.747271 1.233341 2.176694 0.000000 26 H 5.999893 4.857266 2.722176 3.801380 2.212922 27 H 7.943460 6.803219 4.478996 5.535157 3.496020 28 H 10.351282 9.251692 6.864915 7.828542 5.834828 29 H 13.517445 12.943196 10.807438 11.822279 9.943492 30 H 12.388085 11.991652 10.029817 11.038019 9.321277 31 H 12.463211 12.153027 10.217194 11.320419 9.428594 26 27 28 29 30 26 H 0.000000 27 H 2.176374 0.000000 28 H 4.494992 2.477125 0.000000 29 H 8.142052 6.492271 4.406897 0.000000 30 H 7.312449 6.045425 4.457855 1.785645 0.000000 31 H 7.536034 6.026343 4.436884 1.785757 1.789864 31 31 H 0.000000 Stoichiometry C14H12N2O3 Framework group C1[X(C14H12N2O3)] Deg. of freedom 87 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 6.565766 -0.229588 0.293071 2 8 0 5.539674 0.713248 0.023306 3 6 0 4.250615 0.273167 -0.015734 4 6 0 3.283364 1.249863 -0.307553 5 6 0 1.940733 0.913671 -0.366483 6 6 0 1.521373 -0.414933 -0.140191 7 6 0 2.500840 -1.385458 0.111244 8 6 0 3.851934 -1.053452 0.193017 9 1 0 4.578588 -1.829155 0.405429 10 1 0 2.179677 -2.412036 0.259364 11 7 0 0.188295 -0.851884 -0.189629 12 6 0 -0.775884 -0.040770 0.052651 13 6 0 -2.172757 -0.514802 -0.017881 14 6 0 -3.310788 0.316992 0.056357 15 6 0 -4.608845 -0.198277 0.074786 16 6 0 -4.806916 -1.570578 -0.014252 17 6 0 -3.700215 -2.421416 -0.104832 18 6 0 -2.413033 -1.899643 -0.096943 19 1 0 -1.545252 -2.547903 -0.144458 20 1 0 -3.843996 -3.496045 -0.173731 21 1 0 -5.815634 -1.972091 -0.014847 22 1 0 -5.441039 0.490962 0.145935 23 7 0 -3.207132 1.786331 0.087827 24 8 0 -4.133303 2.410188 0.605059 25 8 0 -2.218096 2.315441 -0.424990 26 1 0 -0.614169 0.997226 0.341007 27 1 0 1.213361 1.677420 -0.625467 28 1 0 3.616090 2.265857 -0.495916 29 1 0 7.500533 0.333487 0.277250 30 1 0 6.437995 -0.692990 1.280189 31 1 0 6.602377 -1.015529 -0.472683 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9747670 0.1477797 0.1294662 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 585 symmetry adapted basis functions of A symmetry. 585 basis functions, 894 primitive gaussians, 623 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1276.9287062795 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 585 RedAO= T EigKep= 1.11D-06 NBF= 585 NBsUse= 584 1.00D-06 EigRej= 6.38D-07 NBFU= 584 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -876.028759986 A.U. after 19 cycles NFock= 19 Conv=0.25D-08 -V/T= 2.0042 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16796 -19.16775 -19.16753 -14.56205 -14.32653 Alpha occ. eigenvalues -- -10.25252 -10.24598 -10.23436 -10.22874 -10.22386 Alpha occ. eigenvalues -- -10.21067 -10.20988 -10.20652 -10.20568 -10.20085 Alpha occ. eigenvalues -- -10.18613 -10.18478 -10.18404 -10.18127 -1.23853 Alpha occ. eigenvalues -- -1.08129 -1.06580 -0.95020 -0.90076 -0.85845 Alpha occ. eigenvalues -- -0.81886 -0.79576 -0.76728 -0.75576 -0.72323 Alpha occ. eigenvalues -- -0.70617 -0.66431 -0.62858 -0.62633 -0.60687 Alpha occ. eigenvalues -- -0.58552 -0.56020 -0.55159 -0.54589 -0.52933 Alpha occ. eigenvalues -- -0.52187 -0.51632 -0.49898 -0.48191 -0.47681 Alpha occ. eigenvalues -- -0.46592 -0.45990 -0.45458 -0.43576 -0.42940 Alpha occ. eigenvalues -- -0.41463 -0.41309 -0.40275 -0.39392 -0.38320 Alpha occ. eigenvalues -- -0.37662 -0.36770 -0.34360 -0.33030 -0.32788 Alpha occ. eigenvalues -- -0.32334 -0.31365 -0.28886 -0.28367 -0.27523 Alpha occ. eigenvalues -- -0.26793 -0.22043 Alpha virt. eigenvalues -- -0.10940 -0.07663 -0.02716 -0.02535 -0.01089 Alpha virt. eigenvalues -- -0.00357 -0.00112 0.01523 0.01592 0.02244 Alpha virt. eigenvalues -- 0.02512 0.03073 0.03377 0.03810 0.04240 Alpha virt. eigenvalues -- 0.04581 0.05121 0.05297 0.05938 0.06514 Alpha virt. eigenvalues -- 0.07411 0.07705 0.08252 0.08681 0.09120 Alpha virt. eigenvalues -- 0.09231 0.10313 0.10898 0.11015 0.11402 Alpha virt. eigenvalues -- 0.11612 0.12400 0.12841 0.13104 0.13287 Alpha virt. eigenvalues -- 0.13846 0.14001 0.14293 0.14493 0.14593 Alpha virt. eigenvalues -- 0.14778 0.15140 0.15848 0.16267 0.16349 Alpha virt. eigenvalues -- 0.16797 0.17281 0.17576 0.17791 0.18595 Alpha virt. eigenvalues -- 0.18727 0.18966 0.19192 0.19544 0.19834 Alpha virt. eigenvalues -- 0.19930 0.20437 0.20587 0.21005 0.21319 Alpha virt. eigenvalues -- 0.21386 0.21582 0.22177 0.22563 0.22731 Alpha virt. eigenvalues -- 0.23193 0.23476 0.24045 0.24444 0.24651 Alpha virt. eigenvalues -- 0.24896 0.25049 0.25599 0.26033 0.26299 Alpha virt. eigenvalues -- 0.26680 0.27261 0.27415 0.27493 0.27925 Alpha virt. eigenvalues -- 0.28554 0.28799 0.29299 0.29876 0.30083 Alpha virt. eigenvalues -- 0.30333 0.30424 0.30962 0.31440 0.32258 Alpha virt. eigenvalues -- 0.32613 0.32906 0.33286 0.34045 0.34476 Alpha virt. eigenvalues -- 0.34685 0.35137 0.35261 0.36044 0.36973 Alpha virt. eigenvalues -- 0.37448 0.38420 0.39119 0.40109 0.40593 Alpha virt. eigenvalues -- 0.41102 0.42268 0.42450 0.43215 0.43570 Alpha virt. eigenvalues -- 0.44950 0.47211 0.47886 0.48280 0.49079 Alpha virt. eigenvalues -- 0.49846 0.49851 0.50881 0.51195 0.52048 Alpha virt. eigenvalues -- 0.52151 0.52222 0.52917 0.53005 0.53103 Alpha virt. eigenvalues -- 0.54302 0.55323 0.55841 0.56562 0.57094 Alpha virt. eigenvalues -- 0.58105 0.58466 0.58840 0.59152 0.59190 Alpha virt. eigenvalues -- 0.59665 0.60509 0.60811 0.61496 0.61755 Alpha virt. eigenvalues -- 0.62742 0.63020 0.63550 0.63739 0.64163 Alpha virt. eigenvalues -- 0.65017 0.65650 0.66427 0.67066 0.67661 Alpha virt. eigenvalues -- 0.68513 0.68751 0.69034 0.70085 0.70739 Alpha virt. eigenvalues -- 0.71378 0.71547 0.72518 0.72636 0.73560 Alpha virt. eigenvalues -- 0.74052 0.74295 0.74921 0.75862 0.76214 Alpha virt. eigenvalues -- 0.76620 0.77371 0.77877 0.78049 0.79291 Alpha virt. eigenvalues -- 0.79751 0.80524 0.81417 0.82015 0.82154 Alpha virt. eigenvalues -- 0.82960 0.83220 0.83992 0.84272 0.84542 Alpha virt. eigenvalues -- 0.85010 0.85761 0.86840 0.87487 0.88225 Alpha virt. eigenvalues -- 0.88878 0.89214 0.90008 0.90311 0.91598 Alpha virt. eigenvalues -- 0.92512 0.92974 0.94346 0.94940 0.95880 Alpha virt. eigenvalues -- 0.97191 0.97940 0.98659 0.99345 1.00343 Alpha virt. eigenvalues -- 1.01402 1.02625 1.04054 1.04745 1.05260 Alpha virt. eigenvalues -- 1.06374 1.06590 1.08639 1.08881 1.10671 Alpha virt. eigenvalues -- 1.11408 1.12446 1.13634 1.14411 1.15015 Alpha virt. eigenvalues -- 1.15152 1.16000 1.16975 1.17410 1.17787 Alpha virt. eigenvalues -- 1.19320 1.19686 1.19974 1.21966 1.22339 Alpha virt. eigenvalues -- 1.23187 1.23930 1.24905 1.25352 1.26244 Alpha virt. eigenvalues -- 1.27248 1.27904 1.29405 1.29888 1.30729 Alpha virt. eigenvalues -- 1.31561 1.32536 1.32882 1.33346 1.34109 Alpha virt. eigenvalues -- 1.34496 1.36113 1.36444 1.37133 1.39380 Alpha virt. eigenvalues -- 1.40059 1.41013 1.42260 1.42776 1.43058 Alpha virt. eigenvalues -- 1.45543 1.48016 1.48413 1.50013 1.50693 Alpha virt. eigenvalues -- 1.51968 1.53240 1.53566 1.53694 1.55086 Alpha virt. eigenvalues -- 1.57007 1.58066 1.59176 1.59556 1.61037 Alpha virt. eigenvalues -- 1.62692 1.63492 1.64670 1.65381 1.65812 Alpha virt. eigenvalues -- 1.66489 1.67367 1.70083 1.71161 1.71470 Alpha virt. eigenvalues -- 1.72843 1.74766 1.75458 1.76734 1.77898 Alpha virt. eigenvalues -- 1.79169 1.79864 1.82486 1.83524 1.84420 Alpha virt. eigenvalues -- 1.84728 1.86953 1.87670 1.89035 1.92336 Alpha virt. eigenvalues -- 1.93104 1.96101 1.97352 1.97767 1.99412 Alpha virt. eigenvalues -- 2.02010 2.03802 2.06167 2.08884 2.11773 Alpha virt. eigenvalues -- 2.13920 2.15230 2.16577 2.17170 2.19342 Alpha virt. eigenvalues -- 2.22735 2.23157 2.24001 2.27788 2.28137 Alpha virt. eigenvalues -- 2.29106 2.31600 2.34914 2.35604 2.37994 Alpha virt. eigenvalues -- 2.38778 2.39999 2.49096 2.50815 2.51681 Alpha virt. eigenvalues -- 2.53288 2.55499 2.59770 2.61660 2.61893 Alpha virt. eigenvalues -- 2.61946 2.62570 2.62947 2.63786 2.64716 Alpha virt. eigenvalues -- 2.66234 2.66815 2.67165 2.70267 2.74032 Alpha virt. eigenvalues -- 2.74177 2.75061 2.76293 2.77917 2.78296 Alpha virt. eigenvalues -- 2.80005 2.80857 2.81589 2.83265 2.84064 Alpha virt. eigenvalues -- 2.84693 2.86952 2.88301 2.89421 2.90799 Alpha virt. eigenvalues -- 2.91830 2.93608 2.96445 2.97879 3.01394 Alpha virt. eigenvalues -- 3.02998 3.04680 3.08859 3.09176 3.09801 Alpha virt. eigenvalues -- 3.10244 3.11400 3.12314 3.13156 3.13349 Alpha virt. eigenvalues -- 3.14524 3.17053 3.18012 3.19821 3.20735 Alpha virt. eigenvalues -- 3.23570 3.25366 3.26995 3.27587 3.27876 Alpha virt. eigenvalues -- 3.28523 3.29993 3.30487 3.31180 3.32246 Alpha virt. eigenvalues -- 3.34585 3.34866 3.35731 3.36022 3.37173 Alpha virt. eigenvalues -- 3.38113 3.38992 3.41133 3.41731 3.42738 Alpha virt. eigenvalues -- 3.44522 3.45678 3.46152 3.48072 3.48513 Alpha virt. eigenvalues -- 3.49566 3.50747 3.52787 3.53465 3.54232 Alpha virt. eigenvalues -- 3.55431 3.56993 3.57579 3.58066 3.58375 Alpha virt. eigenvalues -- 3.59513 3.60139 3.60342 3.61240 3.62643 Alpha virt. eigenvalues -- 3.63453 3.64194 3.65530 3.65937 3.68032 Alpha virt. eigenvalues -- 3.71257 3.73068 3.73872 3.74799 3.76065 Alpha virt. eigenvalues -- 3.76455 3.77603 3.78179 3.80641 3.81858 Alpha virt. eigenvalues -- 3.83818 3.84239 3.85367 3.86351 3.90120 Alpha virt. eigenvalues -- 3.90651 3.92200 3.92804 3.94813 3.95551 Alpha virt. eigenvalues -- 3.95825 3.96422 4.01229 4.01558 4.04374 Alpha virt. eigenvalues -- 4.07879 4.10323 4.12203 4.13575 4.15059 Alpha virt. eigenvalues -- 4.16074 4.23171 4.25519 4.33251 4.33422 Alpha virt. eigenvalues -- 4.41146 4.51951 4.53148 4.55617 4.58819 Alpha virt. eigenvalues -- 4.65034 4.68741 4.76624 4.79025 4.80650 Alpha virt. eigenvalues -- 4.84182 4.85731 4.88621 5.01182 5.03083 Alpha virt. eigenvalues -- 5.03408 5.03592 5.06287 5.06952 5.10721 Alpha virt. eigenvalues -- 5.13847 5.16159 5.25082 5.26697 5.32001 Alpha virt. eigenvalues -- 5.42777 5.45729 5.49230 5.54472 5.74067 Alpha virt. eigenvalues -- 5.89447 5.95770 6.30038 6.74408 6.78646 Alpha virt. eigenvalues -- 6.81064 6.83604 6.93131 6.97511 6.97879 Alpha virt. eigenvalues -- 7.02771 7.03121 7.07341 7.15157 7.25046 Alpha virt. eigenvalues -- 7.26444 7.43901 7.50890 23.65262 23.71829 Alpha virt. eigenvalues -- 23.92554 23.97713 23.98315 24.00136 24.02355 Alpha virt. eigenvalues -- 24.05311 24.09222 24.10222 24.11579 24.14337 Alpha virt. eigenvalues -- 24.15754 24.21947 35.56018 35.72696 49.93413 Alpha virt. eigenvalues -- 50.02027 50.03950 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.873621 0.207917 -0.055727 0.096521 0.055012 -0.029414 2 O 0.207917 8.401396 0.513293 -0.702012 0.034785 -0.062182 3 C -0.055727 0.513293 7.054269 -0.932438 0.325500 -1.408201 4 C 0.096521 -0.702012 -0.932438 11.313796 -1.273354 0.248627 5 C 0.055012 0.034785 0.325500 -1.273354 8.762621 -0.526607 6 C -0.029414 -0.062182 -1.408201 0.248627 -0.526607 10.092032 7 C 0.003581 0.063610 1.369195 -2.838799 -1.798894 -1.961208 8 C -0.226503 0.092377 -0.578997 -0.222649 -0.423397 0.748811 9 H 0.000148 -0.007474 -0.137479 -0.001633 -0.002711 0.046963 10 H 0.000482 -0.000366 -0.002080 -0.007194 0.027961 -0.033226 11 N 0.000587 0.001454 -0.001978 0.010799 0.209224 0.305028 12 C -0.006119 0.000886 -0.277604 0.466838 0.805841 0.287151 13 C -0.000495 0.000538 -0.066190 -0.085830 -0.781744 -1.359743 14 C -0.000027 -0.000042 0.000452 -0.056876 -0.031286 0.170158 15 C -0.000012 -0.000001 -0.005637 0.024928 0.119231 -0.177420 16 C 0.000000 0.000001 0.000371 -0.004729 -0.020096 0.003681 17 C 0.000014 -0.000003 -0.000128 0.013266 0.053826 0.049821 18 C -0.000115 -0.000009 0.000589 0.000309 -0.193037 -0.520958 19 H 0.000001 0.000000 0.000018 0.000557 0.008284 0.001879 20 H 0.000000 0.000000 -0.000002 -0.000001 0.000078 0.000099 21 H -0.000000 -0.000000 -0.000000 0.000001 0.000016 -0.000011 22 H 0.000000 0.000000 0.000000 -0.000001 -0.000013 0.000167 23 N 0.000000 -0.000000 0.002208 -0.001570 -0.009123 0.021512 24 O -0.000000 0.000000 -0.000042 0.001163 0.003076 -0.004312 25 O 0.000000 0.000000 -0.001691 0.023160 0.051280 -0.071914 26 H -0.000014 -0.000001 -0.003668 0.028210 0.059365 -0.045534 27 H 0.000130 -0.000643 0.026081 -0.120927 0.494535 -0.072755 28 H -0.000861 0.006350 -0.063493 0.443128 -0.086270 0.023141 29 H 0.405519 -0.053209 0.026759 0.008242 0.002278 -0.000172 30 H 0.413121 -0.032208 -0.045516 -0.010172 -0.001947 -0.001641 31 H 0.411077 -0.030587 -0.053779 0.014497 -0.008803 0.004821 7 8 9 10 11 12 1 C 0.003581 -0.226503 0.000148 0.000482 0.000587 -0.006119 2 O 0.063610 0.092377 -0.007474 -0.000366 0.001454 0.000886 3 C 1.369195 -0.578997 -0.137479 -0.002080 -0.001978 -0.277604 4 C -2.838799 -0.222649 -0.001633 -0.007194 0.010799 0.466838 5 C -1.798894 -0.423397 -0.002711 0.027961 0.209224 0.805841 6 C -1.961208 0.748811 0.046963 -0.033226 0.305028 0.287151 7 C 14.950725 -2.322064 -0.018345 0.416281 -0.568700 -1.423920 8 C -2.322064 8.087783 0.458589 -0.065918 0.069707 0.260696 9 H -0.018345 0.458589 0.582506 -0.006292 -0.000961 0.000350 10 H 0.416281 -0.065918 -0.006292 0.567336 0.010144 0.005385 11 N -0.568700 0.069707 -0.000961 0.010144 6.965316 0.510247 12 C -1.423920 0.260696 0.000350 0.005385 0.510247 16.084926 13 C 0.290724 0.053622 -0.000448 -0.002389 -0.188123 -8.223362 14 C 0.077297 0.012515 0.000007 0.000478 -0.087084 1.119390 15 C -0.112360 0.011969 0.000001 0.000106 0.008723 -0.070794 16 C 0.019456 -0.001534 -0.000001 -0.000043 -0.009936 0.117644 17 C -0.064307 -0.003992 0.000004 -0.000164 0.077115 -0.038681 18 C 0.293373 -0.072921 0.000046 -0.003855 -0.098766 -3.907167 19 H -0.011850 0.001421 -0.000000 0.000223 0.006529 0.015604 20 H -0.000241 0.000027 0.000000 0.000000 -0.000149 0.003292 21 H -0.000021 -0.000001 -0.000000 0.000000 0.000055 0.000511 22 H 0.000015 0.000002 0.000000 0.000000 0.000020 0.012263 23 N 0.016841 -0.003246 -0.000000 0.000008 -0.002638 -0.241166 24 O -0.000210 0.000116 -0.000000 0.000000 -0.000975 0.121100 25 O -0.030320 0.002605 -0.000000 -0.000002 0.003984 0.251966 26 H -0.042688 0.003438 -0.000002 0.000219 -0.038039 0.592408 27 H 0.022485 -0.003580 0.000110 -0.000501 -0.003540 0.005269 28 H -0.020320 0.043982 -0.000398 0.000098 -0.000308 0.001954 29 H -0.003534 -0.016572 0.000240 -0.000002 0.000003 0.000008 30 H 0.025204 0.026000 -0.001172 0.000034 0.000013 -0.000173 31 H 0.010521 0.026573 -0.001414 0.000044 -0.000030 0.000145 13 14 15 16 17 18 1 C -0.000495 -0.000027 -0.000012 0.000000 0.000014 -0.000115 2 O 0.000538 -0.000042 -0.000001 0.000001 -0.000003 -0.000009 3 C -0.066190 0.000452 -0.005637 0.000371 -0.000128 0.000589 4 C -0.085830 -0.056876 0.024928 -0.004729 0.013266 0.000309 5 C -0.781744 -0.031286 0.119231 -0.020096 0.053826 -0.193037 6 C -1.359743 0.170158 -0.177420 0.003681 0.049821 -0.520958 7 C 0.290724 0.077297 -0.112360 0.019456 -0.064307 0.293373 8 C 0.053622 0.012515 0.011969 -0.001534 -0.003992 -0.072921 9 H -0.000448 0.000007 0.000001 -0.000001 0.000004 0.000046 10 H -0.002389 0.000478 0.000106 -0.000043 -0.000164 -0.003855 11 N -0.188123 -0.087084 0.008723 -0.009936 0.077115 -0.098766 12 C -8.223362 1.119390 -0.070794 0.117644 -0.038681 -3.907167 13 C 18.648186 -2.563411 -1.193412 -0.244340 -0.649464 1.336169 14 C -2.563411 11.334379 -0.563397 -0.983161 0.835871 -2.847340 15 C -1.193412 -0.563397 9.387626 -0.531526 0.041159 -1.150060 16 C -0.244340 -0.983161 -0.531526 6.360328 -0.056897 1.039143 17 C -0.649464 0.835871 0.041159 -0.056897 7.170353 -1.345481 18 C 1.336169 -2.847340 -1.150060 1.039143 -1.345481 13.487924 19 H -0.021540 -0.008731 0.011289 0.015698 -0.078468 0.403719 20 H 0.041254 -0.002042 0.013564 -0.070690 0.402271 -0.049315 21 H 0.014659 0.020512 -0.043462 0.407399 -0.059176 0.000777 22 H -0.029946 -0.160293 0.515624 -0.005103 0.011171 0.002592 23 N 0.040621 0.052661 -0.055409 -0.024464 0.023970 0.035017 24 O -0.019033 -0.112012 -0.047207 0.124153 0.000440 -0.072981 25 O -0.211200 -0.083210 0.165196 -0.003647 -0.024019 -0.027830 26 H -0.200280 0.045810 0.023001 -0.001630 -0.007770 -0.104729 27 H -0.018009 0.015901 0.001270 0.000035 -0.000605 -0.007676 28 H -0.001026 0.000152 0.000014 -0.000002 -0.000001 -0.000234 29 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 30 H -0.000019 -0.000002 -0.000000 0.000000 0.000001 0.000008 31 H 0.000009 -0.000000 0.000000 -0.000000 -0.000000 0.000002 19 20 21 22 23 24 1 C 0.000001 0.000000 -0.000000 0.000000 0.000000 -0.000000 2 O 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 3 C 0.000018 -0.000002 -0.000000 0.000000 0.002208 -0.000042 4 C 0.000557 -0.000001 0.000001 -0.000001 -0.001570 0.001163 5 C 0.008284 0.000078 0.000016 -0.000013 -0.009123 0.003076 6 C 0.001879 0.000099 -0.000011 0.000167 0.021512 -0.004312 7 C -0.011850 -0.000241 -0.000021 0.000015 0.016841 -0.000210 8 C 0.001421 0.000027 -0.000001 0.000002 -0.003246 0.000116 9 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 10 H 0.000223 0.000000 0.000000 0.000000 0.000008 0.000000 11 N 0.006529 -0.000149 0.000055 0.000020 -0.002638 -0.000975 12 C 0.015604 0.003292 0.000511 0.012263 -0.241166 0.121100 13 C -0.021540 0.041254 0.014659 -0.029946 0.040621 -0.019033 14 C -0.008731 -0.002042 0.020512 -0.160293 0.052661 -0.112012 15 C 0.011289 0.013564 -0.043462 0.515624 -0.055409 -0.047207 16 C 0.015698 -0.070690 0.407399 -0.005103 -0.024464 0.124153 17 C -0.078468 0.402271 -0.059176 0.011171 0.023970 0.000440 18 C 0.403719 -0.049315 0.000777 0.002592 0.035017 -0.072981 19 H 0.523900 -0.004709 -0.000335 0.000063 0.000017 0.000091 20 H -0.004709 0.571571 -0.004901 -0.000309 0.000397 -0.000005 21 H -0.000335 -0.004901 0.569938 -0.004998 -0.000750 0.000112 22 H 0.000063 -0.000309 -0.004998 0.520063 -0.002554 0.005495 23 N 0.000017 0.000397 -0.000750 -0.002554 6.680959 0.288338 24 O 0.000091 -0.000005 0.000112 0.005495 0.288338 7.872904 25 O 0.000112 -0.000012 0.000065 0.000012 0.192202 -0.030106 26 H 0.000237 0.000027 -0.000003 0.000012 0.020096 -0.000427 27 H 0.000006 0.000000 -0.000000 0.000000 -0.002398 0.000023 28 H 0.000000 0.000000 0.000000 0.000000 0.000005 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 25 26 27 28 29 30 1 C 0.000000 -0.000014 0.000130 -0.000861 0.405519 0.413121 2 O 0.000000 -0.000001 -0.000643 0.006350 -0.053209 -0.032208 3 C -0.001691 -0.003668 0.026081 -0.063493 0.026759 -0.045516 4 C 0.023160 0.028210 -0.120927 0.443128 0.008242 -0.010172 5 C 0.051280 0.059365 0.494535 -0.086270 0.002278 -0.001947 6 C -0.071914 -0.045534 -0.072755 0.023141 -0.000172 -0.001641 7 C -0.030320 -0.042688 0.022485 -0.020320 -0.003534 0.025204 8 C 0.002605 0.003438 -0.003580 0.043982 -0.016572 0.026000 9 H -0.000000 -0.000002 0.000110 -0.000398 0.000240 -0.001172 10 H -0.000002 0.000219 -0.000501 0.000098 -0.000002 0.000034 11 N 0.003984 -0.038039 -0.003540 -0.000308 0.000003 0.000013 12 C 0.251966 0.592408 0.005269 0.001954 0.000008 -0.000173 13 C -0.211200 -0.200280 -0.018009 -0.001026 -0.000000 -0.000019 14 C -0.083210 0.045810 0.015901 0.000152 0.000000 -0.000002 15 C 0.165196 0.023001 0.001270 0.000014 0.000000 -0.000000 16 C -0.003647 -0.001630 0.000035 -0.000002 -0.000000 0.000000 17 C -0.024019 -0.007770 -0.000605 -0.000001 -0.000000 0.000001 18 C -0.027830 -0.104729 -0.007676 -0.000234 -0.000000 0.000008 19 H 0.000112 0.000237 0.000006 0.000000 0.000000 0.000000 20 H -0.000012 0.000027 0.000000 0.000000 0.000000 -0.000000 21 H 0.000065 -0.000003 -0.000000 0.000000 0.000000 -0.000000 22 H 0.000012 0.000012 0.000000 0.000000 0.000000 0.000000 23 N 0.192202 0.020096 -0.002398 0.000005 -0.000000 0.000000 24 O -0.030106 -0.000427 0.000023 0.000000 0.000000 0.000000 25 O 7.979051 -0.019790 0.003069 -0.000014 -0.000000 0.000000 26 H -0.019790 0.583379 0.001274 0.000161 0.000000 -0.000000 27 H 0.003069 0.001274 0.560942 -0.006239 -0.000000 -0.000002 28 H -0.000014 0.000161 -0.006239 0.563058 -0.000065 0.000095 29 H -0.000000 0.000000 -0.000000 -0.000065 0.546742 -0.027598 30 H 0.000000 -0.000000 -0.000002 0.000095 -0.027598 0.572364 31 H -0.000000 0.000000 -0.000001 0.000095 -0.027632 -0.050966 31 1 C 0.411077 2 O -0.030587 3 C -0.053779 4 C 0.014497 5 C -0.008803 6 C 0.004821 7 C 0.010521 8 C 0.026573 9 H -0.001414 10 H 0.000044 11 N -0.000030 12 C 0.000145 13 C 0.000009 14 C -0.000000 15 C 0.000000 16 C -0.000000 17 C -0.000000 18 C 0.000002 19 H -0.000000 20 H 0.000000 21 H 0.000000 22 H -0.000000 23 N -0.000000 24 O -0.000000 25 O -0.000000 26 H 0.000000 27 H -0.000001 28 H 0.000095 29 H -0.027632 30 H -0.050966 31 H 0.569838 Mulliken charges: 1 1 C -0.148446 2 O -0.433868 3 C 0.315913 4 C -0.435856 5 C 0.144369 6 C 0.271405 7 C -0.341528 8 C 0.041141 9 H 0.089363 10 H 0.093233 11 N -0.177722 12 C -0.474886 13 C 1.434220 14 C -0.186670 15 C -0.373006 16 C -0.130108 17 C -0.350128 18 C -0.197196 19 H 0.135985 20 H 0.099795 21 H 0.099613 22 H 0.135719 23 N -0.031534 24 O -0.129701 25 O -0.168948 26 H 0.106936 27 H 0.105747 28 H 0.096998 29 H 0.138994 30 H 0.134577 31 H 0.135588 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.260714 2 O -0.433868 3 C 0.315913 4 C -0.338858 5 C 0.250116 6 C 0.271405 7 C -0.248295 8 C 0.130504 11 N -0.177722 12 C -0.367950 13 C 1.434220 14 C -0.186670 15 C -0.237287 16 C -0.030496 17 C -0.250333 18 C -0.061210 23 N -0.031534 24 O -0.129701 25 O -0.168948 Electronic spatial extent (au): = 7779.8775 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4854 Y= -4.3027 Z= 0.4430 Tot= 4.5734 Quadrupole moment (field-independent basis, Debye-Ang): XX= -83.4263 YY= -112.1926 ZZ= -114.6093 XY= 9.0075 XZ= 4.1809 YZ= -1.8018 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 19.9831 YY= -8.7832 ZZ= -11.1999 XY= 9.0075 XZ= 4.1809 YZ= -1.8018 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 84.2218 YYY= -27.2372 ZZZ= 2.4440 XYY= 20.1186 XXY= -93.5796 XXZ= 3.6312 XZZ= 3.6417 YZZ= 11.6586 YYZ= -2.7035 XYZ= -0.4219 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7339.8359 YYYY= -1373.0128 ZZZZ= -172.3640 XXXY= 4.7320 XXXZ= 148.6223 YYYX= 115.5770 YYYZ= -7.2589 ZZZX= 0.5667 ZZZY= 1.9546 XXYY= -1730.2016 XXZZ= -1575.6776 YYZZ= -272.1683 XXYZ= -38.9688 YYXZ= 16.5039 ZZXY= -30.0836 N-N= 1.276928706279D+03 E-N=-4.596894359802D+03 KE= 8.723666155941D+02 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 -0.000449213 0.000012813 -0.003583557 2 8 0.001917309 -0.000018613 0.000578160 3 6 0.002756522 0.000056950 0.002418697 4 6 0.002591849 0.000061843 -0.001354861 5 6 0.000040412 -0.000182379 -0.002530466 6 6 -0.002318730 -0.000095404 -0.002764675 7 6 -0.001871042 0.000284239 0.002188442 8 6 -0.001110996 -0.000152197 0.002098410 9 1 -0.000058268 0.000015427 0.002185915 10 1 -0.001893841 -0.000113912 0.000614981 11 7 -0.001637150 0.002889581 0.007079633 12 6 0.000602254 -0.001947900 -0.005411890 13 6 0.002289432 -0.000201296 0.000854222 14 6 0.002951155 -0.000665337 -0.001836148 15 6 0.000337628 -0.000899184 -0.002985185 16 6 -0.002706973 0.000142258 -0.000500088 17 6 -0.002581959 0.000569265 0.000993138 18 6 0.000831822 0.000648731 0.002556259 19 1 0.000674306 0.000489336 0.001919531 20 1 -0.001704071 0.000503599 0.001184913 21 1 -0.001965109 -0.000086126 -0.000924240 22 1 0.000062186 -0.000551463 -0.001822398 23 7 -0.004096611 0.000757592 0.003880161 24 8 -0.001822034 -0.003718126 -0.005876375 25 8 0.006364324 0.002764539 0.001999520 26 1 0.001073728 -0.000742631 -0.001402574 27 1 -0.000081012 0.000202231 -0.002138725 28 1 0.001813233 -0.000017990 -0.000575824 29 1 0.002275632 -0.000003421 0.000619786 30 1 -0.001142744 -0.001643304 0.001266273 31 1 -0.001142042 0.001640878 0.001268965 ------------------------------------------------------------------- Cartesian Forces: Max 0.007079633 RMS 0.002098971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007891235 RMS 0.001827336 Search for a local minimum. Step number 1 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00722 0.00726 0.01073 0.01436 0.01642 Eigenvalues --- 0.01644 0.01696 0.01851 0.01940 0.01987 Eigenvalues --- 0.02010 0.02063 0.02097 0.02102 0.02103 Eigenvalues --- 0.02119 0.02128 0.02134 0.02146 0.02153 Eigenvalues --- 0.02172 0.02183 0.02186 0.02187 0.02196 Eigenvalues --- 0.03239 0.10034 0.10648 0.15988 0.15997 Eigenvalues --- 0.15997 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21997 0.21999 0.22001 0.22483 0.22958 Eigenvalues --- 0.23996 0.24460 0.24952 0.24982 0.24994 Eigenvalues --- 0.24997 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.33911 0.33913 0.34655 0.34885 0.34939 Eigenvalues --- 0.35233 0.35276 0.35303 0.35315 0.35331 Eigenvalues --- 0.35345 0.35489 0.35526 0.35647 0.41077 Eigenvalues --- 0.41137 0.41755 0.41784 0.42557 0.44661 Eigenvalues --- 0.44672 0.45007 0.45060 0.45458 0.45966 Eigenvalues --- 0.46718 0.47218 0.47635 0.52412 0.72126 Eigenvalues --- 0.89708 0.90813 RFO step: Lambda=-1.08748218D-03 EMin= 7.21806660D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02542641 RMS(Int)= 0.00039814 Iteration 2 RMS(Cart)= 0.00046298 RMS(Int)= 0.00001057 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00001056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68220 0.00043 0.00000 0.00101 0.00101 2.68320 R2 2.06239 -0.00236 0.00000 -0.00678 -0.00678 2.05561 R3 2.07480 -0.00232 0.00000 -0.00681 -0.00681 2.06799 R4 2.07476 -0.00231 0.00000 -0.00680 -0.00680 2.06796 R5 2.57507 -0.00136 0.00000 -0.00258 -0.00258 2.57249 R6 2.65550 -0.00469 0.00000 -0.01048 -0.01048 2.64501 R7 2.64726 -0.00501 0.00000 -0.01099 -0.01099 2.63627 R8 2.61791 -0.00491 0.00000 -0.01022 -0.01022 2.60769 R9 2.05140 -0.00188 0.00000 -0.00531 -0.00531 2.04609 R10 2.66730 -0.00447 0.00000 -0.01018 -0.01018 2.65712 R11 2.05229 -0.00214 0.00000 -0.00603 -0.00603 2.04626 R12 2.64865 -0.00499 0.00000 -0.01093 -0.01093 2.63771 R13 2.65267 -0.00130 0.00000 -0.00289 -0.00289 2.64979 R14 2.63369 -0.00402 0.00000 -0.00855 -0.00855 2.62514 R15 2.05185 -0.00197 0.00000 -0.00556 -0.00556 2.04629 R16 2.04829 -0.00218 0.00000 -0.00613 -0.00613 2.04216 R17 2.42463 -0.00789 0.00000 -0.01092 -0.01092 2.41371 R18 2.79075 -0.00146 0.00000 -0.00417 -0.00417 2.78658 R19 2.05862 -0.00181 0.00000 -0.00517 -0.00517 2.05345 R20 2.66747 -0.00382 0.00000 -0.00853 -0.00853 2.65894 R21 2.66027 -0.00401 0.00000 -0.00889 -0.00889 2.65138 R22 2.63940 -0.00429 0.00000 -0.00921 -0.00921 2.63019 R23 2.78418 -0.00038 0.00000 -0.00107 -0.00107 2.78312 R24 2.62554 -0.00537 0.00000 -0.01141 -0.01141 2.61413 R25 2.04637 -0.00189 0.00000 -0.00530 -0.00530 2.04108 R26 2.64354 -0.00459 0.00000 -0.01018 -0.01018 2.63336 R27 2.05166 -0.00217 0.00000 -0.00613 -0.00613 2.04553 R28 2.62471 -0.00519 0.00000 -0.01095 -0.01095 2.61376 R29 2.05298 -0.00214 0.00000 -0.00604 -0.00604 2.04694 R30 2.04889 -0.00205 0.00000 -0.00575 -0.00575 2.04314 R31 2.32561 -0.00716 0.00000 -0.00787 -0.00787 2.31774 R32 2.33068 -0.00721 0.00000 -0.00802 -0.00802 2.32265 A1 1.84805 0.00018 0.00000 0.00107 0.00107 1.84912 A2 1.94670 -0.00052 0.00000 -0.00322 -0.00322 1.94348 A3 1.94664 -0.00053 0.00000 -0.00327 -0.00328 1.94337 A4 1.90759 0.00013 0.00000 0.00073 0.00073 1.90833 A5 1.90780 0.00012 0.00000 0.00070 0.00070 1.90850 A6 1.90584 0.00063 0.00000 0.00399 0.00398 1.90982 A7 2.06552 0.00056 0.00000 0.00221 0.00221 2.06774 A8 2.01819 0.00047 0.00000 0.00190 0.00190 2.02010 A9 2.17826 -0.00042 0.00000 -0.00165 -0.00165 2.17662 A10 2.08662 -0.00005 0.00000 -0.00028 -0.00028 2.08635 A11 2.10281 0.00004 0.00000 -0.00001 -0.00001 2.10280 A12 2.06640 0.00025 0.00000 0.00170 0.00170 2.06811 A13 2.11391 -0.00029 0.00000 -0.00170 -0.00170 2.11221 A14 2.10547 0.00019 0.00000 0.00075 0.00075 2.10622 A15 2.08127 -0.00032 0.00000 -0.00177 -0.00177 2.07949 A16 2.09579 0.00014 0.00000 0.00109 0.00109 2.09688 A17 2.06340 -0.00021 0.00000 -0.00079 -0.00079 2.06260 A18 2.17670 -0.00040 0.00000 -0.00161 -0.00161 2.17509 A19 2.04252 0.00061 0.00000 0.00241 0.00241 2.04493 A20 2.12120 0.00001 0.00000 0.00017 0.00016 2.12137 A21 2.06286 0.00029 0.00000 0.00173 0.00173 2.06459 A22 2.09899 -0.00029 0.00000 -0.00185 -0.00186 2.09713 A23 2.08604 0.00002 0.00000 0.00014 0.00014 2.08618 A24 2.11312 0.00010 0.00000 0.00058 0.00058 2.11370 A25 2.08395 -0.00011 0.00000 -0.00072 -0.00072 2.08323 A26 2.10623 -0.00006 0.00000 -0.00022 -0.00022 2.10600 A27 2.09308 0.00097 0.00000 0.00439 0.00439 2.09747 A28 2.14217 -0.00112 0.00000 -0.00610 -0.00610 2.13607 A29 2.04756 0.00015 0.00000 0.00174 0.00174 2.04930 A30 2.17843 -0.00006 0.00000 -0.00067 -0.00069 2.17774 A31 2.07132 0.00047 0.00000 0.00143 0.00141 2.07274 A32 2.03200 -0.00042 0.00000 -0.00129 -0.00130 2.03070 A33 2.13244 -0.00011 0.00000 -0.00003 -0.00003 2.13241 A34 2.13185 0.00023 0.00000 0.00068 0.00068 2.13253 A35 2.01864 -0.00012 0.00000 -0.00070 -0.00070 2.01794 A36 2.08982 0.00014 0.00000 0.00047 0.00047 2.09028 A37 2.07176 0.00014 0.00000 0.00101 0.00101 2.07277 A38 2.12153 -0.00027 0.00000 -0.00153 -0.00153 2.11999 A39 2.08531 0.00008 0.00000 -0.00025 -0.00025 2.08506 A40 2.09182 -0.00003 0.00000 0.00020 0.00020 2.09202 A41 2.10606 -0.00005 0.00000 0.00005 0.00005 2.10611 A42 2.09938 0.00024 0.00000 0.00062 0.00062 2.10000 A43 2.09559 -0.00014 0.00000 -0.00044 -0.00044 2.09515 A44 2.08818 -0.00010 0.00000 -0.00019 -0.00019 2.08799 A45 2.12709 0.00007 0.00000 0.00043 0.00044 2.12753 A46 2.04207 0.00041 0.00000 0.00251 0.00251 2.04458 A47 2.11399 -0.00047 0.00000 -0.00297 -0.00297 2.11102 A48 2.05058 0.00048 0.00000 0.00206 0.00199 2.05257 A49 2.06619 0.00013 0.00000 0.00068 0.00061 2.06680 A50 2.16613 -0.00060 0.00000 -0.00225 -0.00232 2.16381 D1 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14075 D2 -1.06737 -0.00002 0.00000 -0.00021 -0.00021 -1.06758 D3 1.06883 0.00003 0.00000 0.00029 0.00029 1.06912 D4 -3.12513 0.00002 0.00000 0.00066 0.00066 -3.12447 D5 0.00092 -0.00002 0.00000 -0.00087 -0.00087 0.00005 D6 -3.13646 -0.00001 0.00000 -0.00030 -0.00030 -3.13676 D7 0.01755 0.00000 0.00000 0.00021 0.00021 0.01776 D8 0.01980 0.00003 0.00000 0.00116 0.00116 0.02096 D9 -3.10938 0.00004 0.00000 0.00167 0.00167 -3.10770 D10 -3.12797 0.00000 0.00000 0.00013 0.00013 -3.12783 D11 0.00053 0.00001 0.00000 0.00049 0.00049 0.00102 D12 -0.00248 -0.00003 0.00000 -0.00144 -0.00143 -0.00391 D13 3.12602 -0.00003 0.00000 -0.00108 -0.00108 3.12494 D14 -0.00452 -0.00001 0.00000 -0.00023 -0.00023 -0.00475 D15 -3.10705 -0.00006 0.00000 -0.00239 -0.00239 -3.10944 D16 3.12431 -0.00002 0.00000 -0.00073 -0.00073 3.12358 D17 0.02178 -0.00007 0.00000 -0.00289 -0.00289 0.01889 D18 -0.02743 -0.00001 0.00000 -0.00041 -0.00041 -0.02784 D19 -3.13181 -0.00002 0.00000 -0.00057 -0.00057 -3.13239 D20 3.07477 0.00004 0.00000 0.00170 0.00170 3.07648 D21 -0.02961 0.00002 0.00000 0.00154 0.00154 -0.02807 D22 0.04526 0.00000 0.00000 0.00012 0.00012 0.04537 D23 -3.11402 0.00006 0.00000 0.00298 0.00298 -3.11104 D24 -3.13067 -0.00001 0.00000 0.00019 0.00019 -3.13049 D25 -0.00676 0.00006 0.00000 0.00305 0.00305 -0.00371 D26 -0.46437 0.00008 0.00000 0.00490 0.00490 -0.45947 D27 2.71403 0.00009 0.00000 0.00480 0.00480 2.71884 D28 -0.03061 0.00001 0.00000 0.00078 0.00078 -0.02983 D29 3.12385 0.00001 0.00000 0.00043 0.00043 3.12428 D30 3.12902 -0.00006 0.00000 -0.00217 -0.00217 3.12685 D31 0.00030 -0.00006 0.00000 -0.00253 -0.00253 -0.00222 D32 3.13042 0.00011 0.00000 0.00321 0.00321 3.13363 D33 -0.04171 0.00015 0.00000 0.00439 0.00438 -0.03732 D34 -2.99094 0.00011 0.00000 0.01250 0.01250 -2.97844 D35 0.21024 0.00032 0.00000 0.02351 0.02352 0.23376 D36 0.17956 0.00009 0.00000 0.01152 0.01152 0.19108 D37 -2.90244 0.00030 0.00000 0.02254 0.02254 -2.87990 D38 -3.06410 0.00021 0.00000 0.01134 0.01134 -3.05277 D39 0.10285 0.00026 0.00000 0.01397 0.01397 0.11682 D40 0.01911 0.00003 0.00000 0.00064 0.00064 0.01975 D41 -3.09712 0.00008 0.00000 0.00326 0.00327 -3.09385 D42 3.08955 -0.00017 0.00000 -0.00878 -0.00879 3.08077 D43 -0.04436 -0.00010 0.00000 -0.00569 -0.00569 -0.05005 D44 0.00259 0.00001 0.00000 0.00130 0.00130 0.00389 D45 -3.13132 0.00008 0.00000 0.00439 0.00440 -3.12692 D46 -0.02757 -0.00007 0.00000 -0.00236 -0.00237 -0.02994 D47 3.12772 0.00003 0.00000 0.00164 0.00164 3.12936 D48 3.09020 -0.00011 0.00000 -0.00481 -0.00482 3.08538 D49 -0.03770 -0.00001 0.00000 -0.00081 -0.00081 -0.03851 D50 -2.70920 0.00050 0.00000 0.06197 0.06197 -2.64722 D51 0.45680 0.00033 0.00000 0.04076 0.04076 0.49756 D52 0.45621 0.00055 0.00000 0.06443 0.06443 0.52065 D53 -2.66098 0.00037 0.00000 0.04322 0.04322 -2.61776 D54 0.01369 0.00005 0.00000 0.00211 0.00211 0.01580 D55 -3.12589 0.00006 0.00000 0.00245 0.00245 -3.12344 D56 3.14119 -0.00005 0.00000 -0.00199 -0.00199 3.13920 D57 0.00160 -0.00004 0.00000 -0.00165 -0.00165 -0.00005 D58 0.00740 0.00000 0.00000 -0.00021 -0.00021 0.00720 D59 3.14037 -0.00004 0.00000 -0.00192 -0.00192 3.13846 D60 -3.13622 -0.00001 0.00000 -0.00055 -0.00055 -3.13676 D61 -0.00325 -0.00005 0.00000 -0.00226 -0.00226 -0.00551 D62 -0.01574 -0.00003 0.00000 -0.00155 -0.00155 -0.01729 D63 3.11786 -0.00010 0.00000 -0.00474 -0.00474 3.11312 D64 3.13444 0.00001 0.00000 0.00016 0.00016 3.13460 D65 -0.01515 -0.00007 0.00000 -0.00303 -0.00303 -0.01818 Item Value Threshold Converged? Maximum Force 0.007891 0.000450 NO RMS Force 0.001827 0.000300 NO Maximum Displacement 0.153441 0.001800 NO RMS Displacement 0.025464 0.001200 NO Predicted change in Energy=-5.522638D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005617 0.003869 0.009981 2 8 0 0.009174 0.019358 1.429782 3 6 0 1.207344 0.010911 2.075898 4 6 0 1.144005 0.005446 3.474134 5 6 0 2.300325 0.002505 4.227210 6 6 0 3.561428 -0.000811 3.605368 7 6 0 3.608585 -0.035292 2.210774 8 6 0 2.450684 -0.012052 1.443636 9 1 0 2.528826 -0.023866 0.365864 10 1 0 4.578665 -0.067029 1.730670 11 7 0 4.786241 -0.014559 4.287883 12 6 0 4.879152 0.462409 5.469118 13 6 0 6.170311 0.433310 6.180793 14 6 0 6.345268 0.754949 7.539367 15 6 0 7.603425 0.809871 8.132012 16 6 0 8.728051 0.507780 7.385295 17 6 0 8.587645 0.169867 6.040684 18 6 0 7.335297 0.144713 5.454109 19 1 0 7.217020 -0.090501 4.405471 20 1 0 9.462190 -0.065528 5.446489 21 1 0 9.705823 0.533582 7.848959 22 1 0 7.674607 1.073789 9.176942 23 7 0 5.207159 1.021595 8.435266 24 8 0 5.395677 1.774628 9.384838 25 8 0 4.131772 0.478210 8.192466 26 1 0 4.037462 0.923992 5.978319 27 1 0 2.226397 -0.032117 5.306962 28 1 0 0.170094 -0.008707 3.947033 29 1 0 -1.040950 0.015057 -0.286398 30 1 0 0.507645 0.885885 -0.399391 31 1 0 0.483156 -0.900354 -0.379722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419890 0.000000 3 C 2.390023 1.361304 0.000000 4 C 3.646407 2.338249 1.399680 0.000000 5 C 4.801114 3.615972 2.413052 1.379930 0.000000 6 C 5.056740 4.165584 2.807335 2.420991 1.406087 7 C 4.222131 3.683570 2.405469 2.769818 2.403952 8 C 2.834426 2.441751 1.395054 2.414671 2.787669 9 H 2.548334 2.735404 2.161421 3.402930 3.868191 10 H 4.886570 4.580202 3.389847 3.852508 3.380589 11 N 6.415228 5.566890 4.207378 3.732087 2.486715 12 C 7.332378 6.342650 5.019956 4.259119 2.898999 13 C 8.733086 7.791218 6.454427 5.724756 4.356475 14 C 9.871522 8.832565 7.536667 6.643871 5.281868 15 C 11.150951 10.159599 8.844473 8.004189 6.634923 16 C 11.433724 10.570029 9.219415 8.547941 7.179449 17 C 10.490383 9.740289 8.379358 7.875405 6.545770 18 C 9.131405 8.359605 6.998715 6.501676 5.184250 19 H 8.445920 7.798708 6.446193 6.144763 4.920805 20 H 10.908126 10.271351 8.916794 8.549119 7.265232 21 H 12.482955 11.640243 10.287156 9.629266 8.260782 22 H 11.999638 10.949392 9.663334 8.735683 7.384471 23 N 9.953754 8.780679 7.580340 6.492658 5.214976 24 O 10.957932 9.766182 8.606593 7.492873 6.270786 25 O 9.176230 7.933489 6.795811 5.604722 4.393603 26 H 7.261092 6.142854 4.906340 3.935323 2.633091 27 H 5.743793 4.466682 3.388229 2.128907 1.082834 28 H 3.940506 2.522545 2.139491 1.082745 2.148606 29 H 1.087782 2.011978 3.261179 4.349220 5.615775 30 H 1.094335 2.084518 2.717023 4.022974 5.039791 31 H 1.094317 2.084426 2.717521 4.013651 5.033992 6 7 8 9 10 6 C 0.000000 7 C 1.395818 0.000000 8 C 2.430425 1.389163 0.000000 9 H 3.400175 2.137686 1.080666 0.000000 10 H 2.133929 1.082850 2.147956 2.463006 0.000000 11 N 1.402206 2.387821 3.680295 4.525290 2.566161 12 C 2.329062 3.532542 4.725153 5.639476 3.787689 13 C 3.691551 4.747956 6.039423 6.876251 4.752607 14 C 4.878246 6.042171 7.274202 8.162777 6.126786 15 C 6.122536 7.192643 8.482964 9.314490 7.134095 16 C 6.421877 7.299284 8.659035 9.380057 7.037230 17 C 5.587732 6.285010 7.669957 8.303638 5.891033 18 C 4.204890 4.943684 6.322018 7.001487 4.637656 19 H 3.743202 4.223808 5.612182 6.188864 3.757131 20 H 6.181659 6.688458 8.073841 8.595698 6.136459 21 H 7.486470 8.324006 9.693448 10.383485 8.005120 22 H 7.008241 8.141874 9.395342 10.262505 8.144526 23 N 5.204004 6.512815 7.586137 8.566312 6.821416 24 O 6.318143 7.611617 8.656090 9.633032 7.914892 25 O 4.647173 6.026446 6.972310 8.004824 6.500139 26 H 2.590901 3.911338 4.894629 5.888469 4.395174 27 H 2.163033 3.390698 3.869883 4.950352 4.280684 28 H 3.408511 3.852080 3.386458 4.288195 4.934691 29 H 6.027270 5.277933 3.896827 3.629086 5.971213 30 H 5.113699 4.156604 2.824614 2.344874 4.692378 31 H 5.115259 4.150578 2.825753 2.347103 4.682027 11 12 13 14 15 11 N 0.000000 12 C 1.277280 0.000000 13 C 2.387330 1.474592 0.000000 14 C 3.687120 2.553627 1.407048 0.000000 15 C 4.836687 3.825363 2.450075 1.391835 0.000000 16 C 5.040304 4.299747 2.828145 2.400518 1.383340 17 C 4.190107 3.763667 2.435680 2.759824 2.398321 18 C 2.807692 2.476652 1.403050 2.387645 2.772272 19 H 2.434806 2.627296 2.126440 3.360959 3.853192 20 H 4.817620 4.613402 3.409474 3.842985 3.381326 21 H 6.097869 5.381958 3.910585 3.382038 2.139283 22 H 5.781873 4.683623 3.413214 2.133179 1.080092 23 N 4.295529 3.036168 2.521188 1.472762 2.424641 24 O 5.436134 4.161921 3.558805 2.312408 2.715600 25 O 3.989601 2.824084 2.864347 2.324368 3.487984 26 H 2.073432 1.086640 2.197910 2.791310 4.167434 27 H 2.755291 2.703323 4.066283 4.750600 6.132070 28 H 4.628718 4.971309 6.417762 7.184762 8.569628 29 H 7.408177 8.268839 9.695452 10.786392 12.092418 30 H 6.409971 7.329993 8.693069 9.854891 11.096879 31 H 6.409969 7.442501 8.784233 9.990813 11.228211 16 17 18 19 20 16 C 0.000000 17 C 1.393513 0.000000 18 C 2.408540 1.383141 0.000000 19 H 3.394187 2.149494 1.081183 0.000000 20 H 2.150957 1.083194 2.137273 2.474900 0.000000 21 H 1.082445 2.156958 3.392038 4.294325 2.488002 22 H 2.154091 3.389222 3.851987 4.932737 4.290662 23 N 3.709869 4.229320 3.766323 4.638486 5.312243 24 O 4.087517 4.893597 4.676471 5.620507 5.952588 25 O 4.666710 4.957827 4.227575 4.917674 6.020748 26 H 4.914717 4.612674 3.428963 3.689531 5.539826 27 H 6.847077 6.406608 5.114076 5.071727 7.237216 28 H 9.237264 8.675853 7.323588 7.062296 9.412473 29 H 12.431052 11.522404 10.155380 9.498361 11.966138 30 H 11.327815 10.357300 9.023837 8.309979 10.736079 31 H 11.413003 10.394697 9.059667 8.300534 10.736141 21 22 23 24 25 21 H 0.000000 22 H 2.486202 0.000000 23 N 4.562882 2.577035 0.000000 24 O 4.740937 2.393308 1.226493 0.000000 25 O 5.584900 3.724996 1.229096 2.167927 0.000000 26 H 5.981808 4.845870 2.722922 3.764665 2.260544 27 H 7.919822 6.773682 4.447644 5.471539 3.495285 28 H 10.317424 9.210943 6.824792 7.749627 5.827150 29 H 13.488738 12.908782 10.775872 11.749854 9.942972 30 H 12.359850 11.962726 10.007748 10.973325 9.333836 31 H 12.442868 12.122047 10.184012 11.253223 9.417814 26 27 28 29 30 26 H 0.000000 27 H 2.155184 0.000000 28 H 4.466832 2.465428 0.000000 29 H 8.115609 6.477921 4.403309 0.000000 30 H 7.289462 6.029867 4.450352 1.780240 0.000000 31 H 7.509062 6.010915 4.428753 1.780333 1.786514 31 31 H 0.000000 Stoichiometry C14H12N2O3 Framework group C1[X(C14H12N2O3)] Deg. of freedom 87 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 6.552583 -0.231747 0.289019 2 8 0 5.522728 0.713429 0.039763 3 6 0 4.235421 0.273253 -0.007539 4 6 0 3.268881 1.248872 -0.277858 5 6 0 1.932466 0.911207 -0.342547 6 6 0 1.517862 -0.417639 -0.144172 7 6 0 2.496455 -1.386166 0.085217 8 6 0 3.842289 -1.053123 0.172315 9 1 0 4.568654 -1.829232 0.366965 10 1 0 2.181428 -2.414692 0.209536 11 7 0 0.186470 -0.853841 -0.201645 12 6 0 -0.773723 -0.050619 0.051948 13 6 0 -2.170278 -0.518232 -0.021497 14 6 0 -3.300886 0.316066 0.052372 15 6 0 -4.596361 -0.191985 0.081223 16 6 0 -4.800322 -1.557838 0.000769 17 6 0 -3.702019 -2.410772 -0.089306 18 6 0 -2.417588 -1.897628 -0.089718 19 1 0 -1.557574 -2.551444 -0.132806 20 1 0 -3.850808 -3.481991 -0.149819 21 1 0 -5.807812 -1.953595 0.006069 22 1 0 -5.424002 0.498586 0.149936 23 7 0 -3.192304 1.784722 0.069360 24 8 0 -4.075435 2.413258 0.643213 25 8 0 -2.230977 2.306715 -0.491040 26 1 0 -0.606371 0.980211 0.352229 27 1 0 1.205957 1.677364 -0.582791 28 1 0 3.595866 2.267264 -0.446073 29 1 0 7.483005 0.331777 0.284112 30 1 0 6.425040 -0.712217 1.263929 31 1 0 6.588247 -0.997302 -0.492124 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9763416 0.1486580 0.1302330 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 585 symmetry adapted basis functions of A symmetry. 585 basis functions, 894 primitive gaussians, 623 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1280.2151942436 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 585 RedAO= T EigKep= 1.05D-06 NBF= 585 NBsUse= 584 1.00D-06 EigRej= 6.13D-07 NBFU= 584 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384976/Gau-120299.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000018 -0.000202 0.000460 Ang= 0.06 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -876.029281338 A.U. after 14 cycles NFock= 14 Conv=0.38D-08 -V/T= 2.0039 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 0.000203833 -0.000005780 -0.000842603 2 8 -0.000140648 0.000026742 0.000355398 3 6 -0.000221457 -0.000049229 -0.000109342 4 6 -0.000335891 0.000065660 -0.000056801 5 6 0.000252526 -0.000061622 0.000244205 6 6 -0.000297651 -0.000236561 -0.001001379 7 6 0.000446639 0.000117453 0.000402149 8 6 -0.000362145 -0.000017520 -0.000258295 9 1 0.000065022 0.000006202 -0.000091178 10 1 0.000062542 -0.000033930 -0.000135164 11 7 -0.000182924 0.000741134 0.002034550 12 6 0.000926620 -0.001112445 -0.000890276 13 6 0.000178200 0.000369149 0.000559591 14 6 0.000928189 -0.000959299 -0.000291068 15 6 -0.000711197 -0.000249660 0.000269432 16 6 0.000433585 0.000009711 0.000131958 17 6 0.000349843 -0.000108533 -0.000176989 18 6 -0.000403064 0.000157342 -0.000113619 19 1 0.000096423 -0.000026432 -0.000171985 20 1 0.000095310 -0.000036758 -0.000056852 21 1 0.000123109 0.000004458 0.000021650 22 1 0.000090325 0.000133252 0.000259591 23 7 -0.003950069 0.003104374 -0.000007576 24 8 0.001042686 -0.001437500 -0.000799420 25 8 0.002145030 -0.000839963 -0.000355980 26 1 -0.000440413 0.000492472 0.000557451 27 1 -0.000157335 -0.000033238 0.000070728 28 1 -0.000055867 -0.000024205 0.000128015 29 1 0.000002546 0.000001636 0.000120731 30 1 -0.000090621 -0.000027976 0.000100852 31 1 -0.000093145 0.000031067 0.000102225 ------------------------------------------------------------------- Cartesian Forces: Max 0.003950069 RMS 0.000730420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002057744 RMS 0.000521536 Search for a local minimum. Step number 2 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.21D-04 DEPred=-5.52D-04 R= 9.44D-01 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 5.0454D-01 3.7557D-01 Trust test= 9.44D-01 RLast= 1.25D-01 DXMaxT set to 3.76D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00611 0.00889 0.01085 0.01436 0.01642 Eigenvalues --- 0.01651 0.01710 0.01846 0.01940 0.02006 Eigenvalues --- 0.02010 0.02064 0.02097 0.02103 0.02106 Eigenvalues --- 0.02119 0.02129 0.02134 0.02146 0.02154 Eigenvalues --- 0.02172 0.02184 0.02186 0.02188 0.02196 Eigenvalues --- 0.03244 0.10062 0.10658 0.15839 0.15991 Eigenvalues --- 0.15998 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16051 Eigenvalues --- 0.21469 0.21997 0.21999 0.22486 0.22955 Eigenvalues --- 0.23662 0.24053 0.24472 0.24964 0.24988 Eigenvalues --- 0.24995 0.24998 0.25000 0.25000 0.25198 Eigenvalues --- 0.33870 0.33912 0.34613 0.34874 0.34982 Eigenvalues --- 0.35245 0.35285 0.35309 0.35326 0.35345 Eigenvalues --- 0.35422 0.35509 0.35591 0.36126 0.40241 Eigenvalues --- 0.41067 0.41717 0.41768 0.42498 0.44467 Eigenvalues --- 0.44765 0.44880 0.45220 0.45929 0.46302 Eigenvalues --- 0.46710 0.47431 0.51889 0.53043 0.70452 Eigenvalues --- 0.87204 0.90375 RFO step: Lambda=-5.93760951D-04 EMin= 6.11041593D-03 Quartic linear search produced a step of -0.04394. Iteration 1 RMS(Cart)= 0.02521778 RMS(Int)= 0.00219442 Iteration 2 RMS(Cart)= 0.00192547 RMS(Int)= 0.00124913 Iteration 3 RMS(Cart)= 0.00000682 RMS(Int)= 0.00124911 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00124911 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68320 0.00052 -0.00004 0.00176 0.00171 2.68492 R2 2.05561 -0.00004 0.00030 -0.00412 -0.00383 2.05178 R3 2.06799 -0.00010 0.00030 -0.00433 -0.00403 2.06396 R4 2.06796 -0.00010 0.00030 -0.00432 -0.00403 2.06393 R5 2.57249 0.00018 0.00011 -0.00120 -0.00109 2.57140 R6 2.64501 0.00028 0.00046 -0.00562 -0.00516 2.63986 R7 2.63627 0.00024 0.00048 -0.00602 -0.00553 2.63074 R8 2.60769 0.00051 0.00045 -0.00506 -0.00461 2.60308 R9 2.04609 0.00011 0.00023 -0.00287 -0.00263 2.04346 R10 2.65712 0.00037 0.00045 -0.00523 -0.00478 2.65233 R11 2.04626 0.00008 0.00027 -0.00336 -0.00309 2.04317 R12 2.63771 0.00007 0.00048 -0.00636 -0.00588 2.63183 R13 2.64979 0.00110 0.00013 0.00061 0.00074 2.65053 R14 2.62514 0.00065 0.00038 -0.00375 -0.00337 2.62177 R15 2.04629 0.00012 0.00024 -0.00299 -0.00274 2.04355 R16 2.04216 0.00010 0.00027 -0.00338 -0.00311 2.03905 R17 2.41371 -0.00110 0.00048 -0.00794 -0.00746 2.40625 R18 2.78658 0.00001 0.00018 -0.00245 -0.00226 2.78431 R19 2.05345 0.00081 0.00023 -0.00085 -0.00062 2.05283 R20 2.65894 -0.00145 0.00037 -0.00839 -0.00801 2.65092 R21 2.65138 0.00010 0.00039 -0.00513 -0.00474 2.64664 R22 2.63019 -0.00013 0.00040 -0.00583 -0.00542 2.62476 R23 2.78312 0.00003 0.00005 -0.00055 -0.00050 2.78262 R24 2.61413 0.00067 0.00050 -0.00536 -0.00486 2.60927 R25 2.04108 0.00029 0.00023 -0.00237 -0.00214 2.03894 R26 2.63336 0.00066 0.00045 -0.00450 -0.00406 2.62930 R27 2.04553 0.00012 0.00027 -0.00332 -0.00305 2.04248 R28 2.61376 0.00066 0.00048 -0.00510 -0.00461 2.60914 R29 2.04694 0.00012 0.00027 -0.00327 -0.00301 2.04393 R30 2.04314 0.00016 0.00025 -0.00298 -0.00272 2.04041 R31 2.31774 -0.00134 0.00035 -0.00608 -0.00574 2.31200 R32 2.32265 -0.00143 0.00035 -0.00629 -0.00594 2.31672 A1 1.84912 -0.00018 -0.00005 -0.00059 -0.00064 1.84848 A2 1.94348 -0.00004 0.00014 -0.00205 -0.00191 1.94158 A3 1.94337 -0.00004 0.00014 -0.00211 -0.00197 1.94140 A4 1.90833 0.00006 -0.00003 0.00063 0.00059 1.90892 A5 1.90850 0.00005 -0.00003 0.00059 0.00056 1.90905 A6 1.90982 0.00014 -0.00018 0.00346 0.00329 1.91311 A7 2.06774 0.00012 -0.00010 0.00178 0.00168 2.06941 A8 2.02010 0.00013 -0.00008 0.00163 0.00154 2.02164 A9 2.17662 0.00002 0.00007 -0.00088 -0.00081 2.17581 A10 2.08635 -0.00015 0.00001 -0.00075 -0.00074 2.08561 A11 2.10280 0.00002 0.00000 0.00009 0.00009 2.10289 A12 2.06811 0.00008 -0.00007 0.00151 0.00143 2.06954 A13 2.11221 -0.00011 0.00007 -0.00161 -0.00154 2.11067 A14 2.10622 0.00011 -0.00003 0.00089 0.00086 2.10708 A15 2.07949 -0.00021 0.00008 -0.00220 -0.00213 2.07737 A16 2.09688 0.00010 -0.00005 0.00134 0.00129 2.09817 A17 2.06260 -0.00013 0.00003 -0.00099 -0.00096 2.06165 A18 2.17509 0.00006 0.00007 -0.00070 -0.00063 2.17446 A19 2.04493 0.00007 -0.00011 0.00170 0.00159 2.04652 A20 2.12137 0.00004 -0.00001 0.00021 0.00020 2.12157 A21 2.06459 0.00008 -0.00008 0.00154 0.00146 2.06606 A22 2.09713 -0.00011 0.00008 -0.00172 -0.00164 2.09549 A23 2.08618 0.00011 -0.00001 0.00055 0.00054 2.08673 A24 2.11370 0.00000 -0.00003 0.00047 0.00044 2.11415 A25 2.08323 -0.00012 0.00003 -0.00101 -0.00098 2.08225 A26 2.10600 0.00148 0.00001 0.00550 0.00551 2.11152 A27 2.09747 0.00077 -0.00019 0.00593 0.00574 2.10321 A28 2.13607 -0.00010 0.00027 -0.00359 -0.00333 2.13274 A29 2.04930 -0.00067 -0.00008 -0.00232 -0.00240 2.04690 A30 2.17774 -0.00194 0.00003 -0.00756 -0.00753 2.17021 A31 2.07274 0.00164 -0.00006 0.00736 0.00730 2.08004 A32 2.03070 0.00030 0.00006 0.00004 0.00010 2.03080 A33 2.13241 0.00072 0.00000 0.00232 0.00232 2.13473 A34 2.13253 -0.00206 -0.00003 -0.00723 -0.00726 2.12527 A35 2.01794 0.00134 0.00003 0.00488 0.00491 2.02285 A36 2.09028 -0.00044 -0.00002 -0.00158 -0.00160 2.08868 A37 2.07277 0.00029 -0.00004 0.00195 0.00190 2.07467 A38 2.11999 0.00016 0.00007 -0.00034 -0.00028 2.11972 A39 2.08506 -0.00013 0.00001 -0.00014 -0.00013 2.08492 A40 2.09202 0.00010 -0.00001 0.00030 0.00030 2.09231 A41 2.10611 0.00003 -0.00000 -0.00016 -0.00016 2.10595 A42 2.10000 -0.00007 -0.00003 0.00069 0.00066 2.10066 A43 2.09515 0.00003 0.00002 -0.00045 -0.00043 2.09473 A44 2.08799 0.00004 0.00001 -0.00024 -0.00023 2.08776 A45 2.12753 -0.00038 -0.00002 -0.00127 -0.00129 2.12624 A46 2.04458 0.00030 -0.00011 0.00294 0.00284 2.04742 A47 2.11102 0.00007 0.00013 -0.00167 -0.00154 2.10949 A48 2.05257 -0.00044 -0.00009 -0.00078 -0.00944 2.04312 A49 2.06680 -0.00156 -0.00003 -0.00584 -0.01444 2.05236 A50 2.16381 0.00199 0.00010 0.00592 -0.00283 2.16098 D1 -3.14075 0.00000 -0.00000 0.00011 0.00011 -3.14065 D2 -1.06758 -0.00006 0.00001 -0.00060 -0.00060 -1.06818 D3 1.06912 0.00007 -0.00001 0.00090 0.00089 1.07000 D4 -3.12447 -0.00001 -0.00003 0.00007 0.00004 -3.12443 D5 0.00005 0.00000 0.00004 -0.00028 -0.00024 -0.00020 D6 -3.13676 0.00000 0.00001 0.00005 0.00007 -3.13670 D7 0.01776 0.00002 -0.00001 0.00119 0.00118 0.01894 D8 0.02096 -0.00001 -0.00005 0.00039 0.00034 0.02130 D9 -3.10770 0.00001 -0.00007 0.00153 0.00145 -3.10625 D10 -3.12783 -0.00002 -0.00001 -0.00061 -0.00062 -3.12845 D11 0.00102 -0.00001 -0.00002 -0.00005 -0.00007 0.00095 D12 -0.00391 -0.00000 0.00006 -0.00096 -0.00089 -0.00481 D13 3.12494 0.00000 0.00005 -0.00040 -0.00035 3.12459 D14 -0.00475 0.00001 0.00001 0.00037 0.00038 -0.00438 D15 -3.10944 0.00002 0.00011 -0.00050 -0.00039 -3.10983 D16 3.12358 -0.00001 0.00003 -0.00077 -0.00074 3.12284 D17 0.01889 -0.00000 0.00013 -0.00164 -0.00151 0.01738 D18 -0.02784 -0.00001 0.00002 -0.00055 -0.00053 -0.02838 D19 -3.13239 -0.00001 0.00003 -0.00071 -0.00068 -3.13307 D20 3.07648 -0.00002 -0.00007 0.00025 0.00017 3.07665 D21 -0.02807 -0.00002 -0.00007 0.00009 0.00003 -0.02804 D22 0.04537 -0.00001 -0.00001 -0.00004 -0.00004 0.04533 D23 -3.11104 0.00001 -0.00013 0.00230 0.00217 -3.10887 D24 -3.13049 -0.00000 -0.00001 0.00006 0.00005 -3.13043 D25 -0.00371 0.00001 -0.00013 0.00239 0.00226 -0.00145 D26 -0.45947 -0.00018 -0.00022 -0.00730 -0.00752 -0.46698 D27 2.71884 -0.00018 -0.00021 -0.00740 -0.00761 2.71122 D28 -0.02983 0.00001 -0.00003 0.00076 0.00073 -0.02910 D29 3.12428 -0.00000 -0.00002 0.00020 0.00018 3.12446 D30 3.12685 -0.00001 0.00010 -0.00164 -0.00155 3.12531 D31 -0.00222 -0.00002 0.00011 -0.00221 -0.00209 -0.00432 D32 3.13363 -0.00010 -0.00014 -0.00093 -0.00107 3.13256 D33 -0.03732 -0.00010 -0.00019 -0.00036 -0.00056 -0.03788 D34 -2.97844 0.00008 -0.00055 0.01240 0.01185 -2.96659 D35 0.23376 0.00001 -0.00103 0.01512 0.01409 0.24785 D36 0.19108 0.00008 -0.00051 0.01189 0.01138 0.20246 D37 -2.87990 0.00000 -0.00099 0.01461 0.01362 -2.86628 D38 -3.05277 -0.00023 -0.00050 -0.00216 -0.00266 -3.05543 D39 0.11682 -0.00024 -0.00061 -0.00063 -0.00126 0.11556 D40 0.01975 -0.00011 -0.00003 -0.00454 -0.00457 0.01518 D41 -3.09385 -0.00012 -0.00014 -0.00302 -0.00316 -3.09702 D42 3.08077 0.00005 0.00039 0.00105 0.00143 3.08219 D43 -0.05005 0.00002 0.00025 0.00088 0.00112 -0.04893 D44 0.00389 0.00008 -0.00006 0.00389 0.00383 0.00772 D45 -3.12692 0.00005 -0.00019 0.00371 0.00352 -3.12340 D46 -0.02994 0.00008 0.00010 0.00244 0.00255 -0.02739 D47 3.12936 0.00000 -0.00007 0.00106 0.00099 3.13035 D48 3.08538 0.00004 0.00021 0.00084 0.00104 3.08642 D49 -0.03851 -0.00004 0.00004 -0.00055 -0.00052 -0.03902 D50 -2.64722 -0.00097 -0.00272 -0.08398 -0.08571 -2.73294 D51 0.49756 0.00105 -0.00179 0.15055 0.14778 0.64533 D52 0.52065 -0.00098 -0.00283 -0.08253 -0.08437 0.43627 D53 -2.61776 0.00104 -0.00190 0.15201 0.14912 -2.46864 D54 0.01580 -0.00002 -0.00009 0.00051 0.00042 0.01622 D55 -3.12344 -0.00004 -0.00011 -0.00043 -0.00053 -3.12397 D56 3.13920 0.00006 0.00009 0.00196 0.00204 3.14124 D57 -0.00005 0.00003 0.00007 0.00102 0.00109 0.00104 D58 0.00720 -0.00002 0.00001 -0.00119 -0.00118 0.00602 D59 3.13846 -0.00001 0.00008 -0.00131 -0.00123 3.13723 D60 -3.13676 0.00000 0.00002 -0.00024 -0.00022 -3.13698 D61 -0.00551 0.00001 0.00010 -0.00037 -0.00027 -0.00577 D62 -0.01729 -0.00001 0.00007 -0.00112 -0.00106 -0.01835 D63 3.11312 0.00002 0.00021 -0.00091 -0.00071 3.11241 D64 3.13460 -0.00003 -0.00001 -0.00100 -0.00101 3.13359 D65 -0.01818 0.00001 0.00013 -0.00079 -0.00066 -0.01884 Item Value Threshold Converged? Maximum Force 0.002058 0.000450 NO RMS Force 0.000522 0.000300 NO Maximum Displacement 0.188203 0.001800 NO RMS Displacement 0.025234 0.001200 NO Predicted change in Energy=-2.858371D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002796 0.001574 0.011265 2 8 0 0.008740 0.027718 1.431809 3 6 0 1.206273 0.016125 2.077844 4 6 0 1.145073 0.021542 3.473445 5 6 0 2.300337 0.016599 4.223659 6 6 0 3.558802 0.000768 3.602385 7 6 0 3.603579 -0.044590 2.211137 8 6 0 2.446351 -0.020146 1.446254 9 1 0 2.523971 -0.040880 0.370230 10 1 0 4.570671 -0.088052 1.729194 11 7 0 4.783776 -0.015135 4.285367 12 6 0 4.887866 0.474593 5.456137 13 6 0 6.177185 0.442118 6.168522 14 6 0 6.341651 0.769554 7.522630 15 6 0 7.590936 0.821509 8.127452 16 6 0 8.719011 0.512473 7.393652 17 6 0 8.589693 0.171571 6.050907 18 6 0 7.345166 0.148869 5.453439 19 1 0 7.238035 -0.088375 4.405546 20 1 0 9.467679 -0.068204 5.466517 21 1 0 9.691267 0.535938 7.865211 22 1 0 7.653939 1.089848 9.170612 23 7 0 5.190767 1.044275 8.399124 24 8 0 5.398461 1.726832 9.393018 25 8 0 4.175493 0.378617 8.228585 26 1 0 4.052531 0.952473 5.960036 27 1 0 2.225481 -0.009055 5.301956 28 1 0 0.173724 0.016333 3.948604 29 1 0 -1.042385 0.017677 -0.282346 30 1 0 0.508951 0.876379 -0.402776 31 1 0 0.472278 -0.908042 -0.369600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420798 0.000000 3 C 2.391510 1.360727 0.000000 4 C 3.645804 2.336571 1.396952 0.000000 5 C 4.798248 3.611919 2.408630 1.377491 0.000000 6 C 5.053842 4.161137 2.803365 2.417260 1.403555 7 C 4.219859 3.679055 2.401777 2.764425 2.398422 8 C 2.833836 2.438123 1.392126 2.409266 2.781483 9 H 2.546956 2.730942 2.157667 3.396351 3.860341 10 H 4.881065 4.573079 3.384019 3.845666 3.374570 11 N 6.412956 5.562877 4.203887 3.728368 2.484409 12 C 7.330368 6.340409 5.017688 4.259675 2.902425 13 C 8.730920 7.788317 6.451750 5.723852 4.358154 14 C 9.858574 8.817833 7.522330 6.630222 5.270898 15 C 11.141124 10.146498 8.832345 7.990549 6.624041 16 C 11.433856 10.566332 9.216584 8.542458 7.175941 17 C 10.499570 9.746256 8.385958 7.879606 6.551248 18 C 9.140533 8.367277 7.007016 6.509819 5.194243 19 H 8.465606 7.817883 6.466164 6.164826 4.942162 20 H 10.924681 10.283948 8.929785 8.558397 7.274798 21 H 12.483449 11.636077 10.283917 9.622352 8.255693 22 H 11.984071 10.930062 9.645343 8.715752 7.367853 23 N 9.917583 8.742441 7.542670 6.455691 5.181237 24 O 10.959335 9.763039 8.603065 7.486032 6.264627 25 O 9.223769 7.980045 6.839538 5.649983 4.436969 26 H 7.258956 6.141031 4.904014 3.937396 2.638381 27 H 5.738628 4.460194 3.381467 2.124070 1.081196 28 H 3.941076 2.522223 2.136797 1.081352 2.144326 29 H 1.085757 2.010794 3.259902 4.346372 5.610514 30 H 1.092202 2.082340 2.716573 4.020010 5.035095 31 H 1.092187 2.082208 2.717134 4.010707 5.029392 6 7 8 9 10 6 C 0.000000 7 C 1.392706 0.000000 8 C 2.426290 1.387380 0.000000 9 H 3.394029 2.134129 1.079019 0.000000 10 H 2.130871 1.081399 2.144156 2.457232 0.000000 11 N 1.402598 2.386663 3.677519 4.520584 2.566076 12 C 2.329661 3.528309 4.720692 5.632066 3.782497 13 C 3.692666 4.745653 6.035944 6.870185 4.750747 14 C 4.868635 6.030905 7.260808 8.147902 6.118476 15 C 6.116204 7.186927 8.474287 9.305500 7.133512 16 C 6.423652 7.303179 8.660340 9.381534 7.046661 17 C 5.597705 6.296974 7.679859 8.313134 5.907380 18 C 4.217213 4.954737 6.331231 7.008490 4.650156 19 H 3.766931 4.245776 5.632256 6.205516 3.778583 20 H 6.196336 6.707140 8.090975 8.613244 6.160249 21 H 7.487672 8.328596 9.695414 10.386414 8.016269 22 H 6.997242 8.131829 9.381725 10.248992 8.140558 23 N 5.173096 6.480430 7.550313 8.529508 6.793721 24 O 6.316255 7.611764 8.655516 9.633183 7.919169 25 O 4.682393 6.059361 7.010632 8.040973 6.528095 26 H 2.589987 3.905116 4.888766 5.879556 4.387617 27 H 2.160181 3.384313 3.862039 4.940853 4.274433 28 H 3.402772 3.845310 3.380520 4.281553 4.926440 29 H 6.021821 5.273170 3.893682 3.626042 5.963545 30 H 5.109754 4.154208 2.824214 2.345039 4.687536 31 H 5.111676 4.148590 2.825358 2.347076 4.676981 11 12 13 14 15 11 N 0.000000 12 C 1.273331 0.000000 13 C 2.386826 1.473394 0.000000 14 C 3.677306 2.543793 1.402809 0.000000 15 C 4.831328 3.816131 2.445411 1.388964 0.000000 16 C 5.042408 4.293375 2.822547 2.394696 1.380768 17 C 4.199642 3.761528 2.430478 2.752680 2.394154 18 C 2.819930 2.478795 1.400542 2.381984 2.768248 19 H 2.458290 2.635140 2.124831 3.354960 3.847728 20 H 4.830826 4.611878 3.403026 3.834252 3.375548 21 H 6.099380 5.374017 3.903374 3.375184 2.135817 22 H 5.772732 4.671939 3.407771 2.130853 1.078962 23 N 4.267434 3.012882 2.512211 1.472497 2.425745 24 O 5.431426 4.162673 3.557286 2.303116 2.688534 25 O 4.009241 2.864115 2.873093 2.311589 3.445523 26 H 2.067729 1.086309 2.195013 2.777630 4.151524 27 H 2.752883 2.710348 4.070683 4.741358 6.120569 28 H 4.622443 4.970492 6.414894 7.168285 8.551380 29 H 7.403326 8.264795 9.691028 10.770652 12.079117 30 H 6.406841 7.325516 8.689039 9.840927 11.087033 31 H 6.407419 7.439645 8.781568 9.977533 11.219025 16 17 18 19 20 16 C 0.000000 17 C 1.391367 0.000000 18 C 2.405013 1.380699 0.000000 19 H 3.388670 2.145172 1.079741 0.000000 20 H 2.147449 1.081602 2.133624 2.469287 0.000000 21 H 1.080833 2.153585 3.386836 4.286887 2.483689 22 H 2.150658 3.383996 3.846838 4.926158 4.283813 23 N 3.707060 4.222373 3.757692 4.628484 5.303750 24 O 4.061796 4.875706 4.669038 5.617285 5.932799 25 O 4.621535 4.926490 4.219129 4.920657 5.986309 26 H 4.901519 4.604769 3.426932 3.694217 5.532555 27 H 6.842011 6.410674 5.124360 5.092694 7.244309 28 H 9.226940 8.675961 7.328824 7.079847 9.417473 29 H 12.427816 11.528690 10.162059 9.515930 11.979910 30 H 11.327921 10.365575 9.030966 8.326540 10.751727 31 H 11.414664 10.405811 9.069809 8.321619 10.755595 21 22 23 24 25 21 H 0.000000 22 H 2.482256 0.000000 23 N 4.560479 2.581566 0.000000 24 O 4.709630 2.354229 1.223457 0.000000 25 O 5.529969 3.673261 1.225954 2.160842 0.000000 26 H 5.966451 4.826676 2.693169 3.767828 2.343233 27 H 7.912348 6.755904 4.415300 5.460577 3.538077 28 H 10.305019 9.185608 6.784873 7.737268 5.870573 29 H 13.485643 12.889298 10.736573 11.748122 9.989618 30 H 12.360843 11.947643 9.971009 10.981264 9.391042 31 H 12.445359 12.107166 10.147226 11.248047 9.449766 26 27 28 29 30 26 H 0.000000 27 H 2.166961 0.000000 28 H 4.468485 2.458030 0.000000 29 H 8.111680 6.470246 4.402257 0.000000 30 H 7.283414 6.022826 4.448209 1.777221 0.000000 31 H 7.506266 6.004036 4.426115 1.777293 1.785106 31 31 H 0.000000 Stoichiometry C14H12N2O3 Framework group C1[X(C14H12N2O3)] Deg. of freedom 87 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 6.554215 -0.232012 0.279534 2 8 0 5.521277 0.715863 0.048805 3 6 0 4.234521 0.276380 -0.003084 4 6 0 3.267473 1.252789 -0.253923 5 6 0 1.933819 0.914597 -0.320807 6 6 0 1.521480 -0.415309 -0.143907 7 6 0 2.500179 -1.383690 0.065898 8 6 0 3.844053 -1.050546 0.154448 9 1 0 4.570261 -1.828256 0.333536 10 1 0 2.189344 -2.414011 0.171940 11 7 0 0.189594 -0.850778 -0.204957 12 6 0 -0.771204 -0.061949 0.070704 13 6 0 -2.166978 -0.527284 -0.007829 14 6 0 -3.287272 0.312495 0.079254 15 6 0 -4.585354 -0.181220 0.100480 16 6 0 -4.801013 -1.541456 0.001646 17 6 0 -3.711831 -2.401434 -0.098469 18 6 0 -2.424917 -1.901293 -0.092010 19 1 0 -1.573203 -2.563030 -0.142270 20 1 0 -3.870156 -3.468838 -0.172258 21 1 0 -5.810361 -1.928002 0.001356 22 1 0 -5.406153 0.514650 0.179304 23 7 0 -3.156055 1.778644 0.117164 24 8 0 -4.077143 2.407093 0.620648 25 8 0 -2.277845 2.288094 -0.569984 26 1 0 -0.605049 0.961281 0.395449 27 1 0 1.208183 1.683934 -0.545658 28 1 0 3.590441 2.273401 -0.406778 29 1 0 7.481455 0.332869 0.281850 30 1 0 6.428926 -0.726690 1.245196 31 1 0 6.588204 -0.981182 -0.514483 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9812250 0.1486442 0.1303489 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 585 symmetry adapted basis functions of A symmetry. 585 basis functions, 894 primitive gaussians, 623 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1281.6102636970 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 585 RedAO= T EigKep= 1.04D-06 NBF= 585 NBsUse= 584 1.00D-06 EigRej= 6.10D-07 NBFU= 584 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384976/Gau-120299.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000036 -0.000136 -0.000098 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -876.026481423 A.U. after 14 cycles NFock= 14 Conv=0.61D-08 -V/T= 2.0037 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 0.000443175 0.000006632 0.001141687 2 8 -0.001106233 0.000048880 0.000154285 3 6 -0.001719950 -0.000038173 -0.001421271 4 6 -0.001729022 0.000009827 0.000603507 5 6 0.000434775 0.000100646 0.001720270 6 6 0.001119177 -0.000086844 0.000747320 7 6 0.001455832 -0.000089498 -0.000852676 8 6 0.000335769 0.000049738 -0.001282420 9 1 0.000099417 -0.000030485 -0.001275163 10 1 0.001053464 0.000000256 -0.000477939 11 7 0.000566306 -0.000901343 -0.001918260 12 6 0.000437730 0.000175852 0.002182857 13 6 0.000217687 0.001120721 -0.000703976 14 6 -0.001962072 0.006442677 -0.006580049 15 6 -0.000814161 0.001220934 0.002355530 16 6 0.001402970 -0.000720201 -0.000242029 17 6 0.001827629 -0.000270440 -0.000594108 18 6 -0.001336672 -0.000967349 -0.001667305 19 1 -0.000142404 -0.000403885 -0.001218462 20 1 0.001022082 -0.000155922 -0.000709399 21 1 0.001102495 -0.000061282 0.000608537 22 1 0.000126186 0.000334300 0.000773967 23 7 0.011819048 -0.024727230 0.018774605 24 8 -0.003629330 0.012293041 -0.003003419 25 8 -0.008597228 0.005881816 -0.008767781 26 1 -0.001283484 0.000849143 0.001311528 27 1 0.000009985 -0.000079029 0.001311665 28 1 -0.001008722 0.000016625 0.000443032 29 1 -0.001276104 0.000023006 -0.000247614 30 1 0.000586143 0.000871545 -0.000599783 31 1 0.000545512 -0.000913958 -0.000567133 ------------------------------------------------------------------- Cartesian Forces: Max 0.024727230 RMS 0.004177409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012950414 RMS 0.002450777 Search for a local minimum. Step number 3 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 2.80D-03 DEPred=-2.86D-04 R=-9.80D+00 Trust test=-9.80D+00 RLast= 2.46D-01 DXMaxT set to 1.88D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00714 0.01067 0.01436 0.01637 0.01648 Eigenvalues --- 0.01704 0.01845 0.01940 0.01989 0.02010 Eigenvalues --- 0.02063 0.02097 0.02102 0.02104 0.02118 Eigenvalues --- 0.02128 0.02133 0.02146 0.02153 0.02172 Eigenvalues --- 0.02183 0.02186 0.02187 0.02196 0.03240 Eigenvalues --- 0.10074 0.10672 0.11528 0.15686 0.15992 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16041 Eigenvalues --- 0.19783 0.21997 0.22005 0.22362 0.22804 Eigenvalues --- 0.22960 0.24010 0.24480 0.24963 0.24987 Eigenvalues --- 0.24997 0.24998 0.25000 0.25041 0.25750 Eigenvalues --- 0.33885 0.33912 0.34618 0.34861 0.34973 Eigenvalues --- 0.35245 0.35285 0.35309 0.35326 0.35408 Eigenvalues --- 0.35499 0.35514 0.35636 0.36057 0.40112 Eigenvalues --- 0.41057 0.41711 0.41749 0.42499 0.44524 Eigenvalues --- 0.44781 0.44880 0.45213 0.45933 0.46248 Eigenvalues --- 0.46710 0.47431 0.51433 0.52691 0.70572 Eigenvalues --- 0.87618 0.90369 RFO step: Lambda=-1.45470504D-04 EMin= 7.13762834D-03 Quartic linear search produced a step of -0.91091. Iteration 1 RMS(Cart)= 0.02934874 RMS(Int)= 0.00170325 Iteration 2 RMS(Cart)= 0.00182280 RMS(Int)= 0.00008853 Iteration 3 RMS(Cart)= 0.00000682 RMS(Int)= 0.00008835 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008835 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68492 0.00027 -0.00156 0.00152 -0.00004 2.68488 R2 2.05178 0.00130 0.00349 -0.00067 0.00282 2.05460 R3 2.06396 0.00120 0.00367 -0.00090 0.00277 2.06673 R4 2.06393 0.00119 0.00367 -0.00090 0.00276 2.06670 R5 2.57140 0.00077 0.00099 0.00017 0.00116 2.57256 R6 2.63986 0.00277 0.00470 -0.00012 0.00458 2.64444 R7 2.63074 0.00297 0.00504 -0.00027 0.00477 2.63551 R8 2.60308 0.00308 0.00420 0.00039 0.00459 2.60767 R9 2.04346 0.00110 0.00240 -0.00009 0.00231 2.04577 R10 2.65233 0.00248 0.00436 0.00010 0.00446 2.65680 R11 2.04317 0.00131 0.00282 -0.00020 0.00262 2.04578 R12 2.63183 0.00267 0.00536 -0.00076 0.00460 2.63643 R13 2.65053 0.00095 -0.00067 0.00247 0.00180 2.65233 R14 2.62177 0.00263 0.00307 0.00091 0.00398 2.62575 R15 2.04355 0.00116 0.00250 -0.00007 0.00242 2.04597 R16 2.03905 0.00128 0.00283 -0.00019 0.00265 2.04170 R17 2.40625 0.00273 0.00680 -0.00276 0.00404 2.41029 R18 2.78431 0.00044 0.00206 -0.00040 0.00166 2.78597 R19 2.05283 0.00197 0.00057 0.00237 0.00294 2.05576 R20 2.65092 0.00091 0.00730 -0.00476 0.00254 2.65346 R21 2.64664 0.00189 0.00432 -0.00063 0.00369 2.65033 R22 2.62476 0.00203 0.00494 -0.00124 0.00370 2.62847 R23 2.78262 0.00327 0.00046 0.00079 0.00125 2.78387 R24 2.60927 0.00386 0.00443 0.00087 0.00530 2.61457 R25 2.03894 0.00084 0.00195 0.00040 0.00235 2.04129 R26 2.62930 0.00298 0.00369 0.00104 0.00473 2.63403 R27 2.04248 0.00126 0.00277 -0.00011 0.00266 2.04514 R28 2.60914 0.00314 0.00420 0.00078 0.00498 2.61412 R29 2.04393 0.00125 0.00274 -0.00012 0.00262 2.04656 R30 2.04041 0.00129 0.00248 0.00007 0.00255 2.04297 R31 2.31200 0.00380 0.00523 -0.00226 0.00296 2.31496 R32 2.31672 0.00515 0.00541 -0.00228 0.00313 2.31985 A1 1.84848 -0.00022 0.00058 -0.00140 -0.00081 1.84767 A2 1.94158 0.00021 0.00174 -0.00046 0.00127 1.94285 A3 1.94140 0.00022 0.00179 -0.00050 0.00129 1.94270 A4 1.90892 -0.00000 -0.00054 0.00031 -0.00023 1.90869 A5 1.90905 -0.00000 -0.00051 0.00028 -0.00022 1.90883 A6 1.91311 -0.00020 -0.00299 0.00168 -0.00131 1.91180 A7 2.06941 -0.00036 -0.00153 0.00069 -0.00084 2.06858 A8 2.02164 -0.00015 -0.00141 0.00076 -0.00064 2.02100 A9 2.17581 0.00020 0.00074 -0.00004 0.00070 2.17650 A10 2.08561 -0.00005 0.00067 -0.00071 -0.00004 2.08557 A11 2.10289 -0.00006 -0.00009 0.00010 0.00001 2.10291 A12 2.06954 -0.00002 -0.00130 0.00078 -0.00053 2.06901 A13 2.11067 0.00008 0.00140 -0.00089 0.00052 2.11118 A14 2.10708 -0.00011 -0.00078 0.00057 -0.00021 2.10686 A15 2.07737 0.00016 0.00194 -0.00148 0.00046 2.07783 A16 2.09817 -0.00005 -0.00118 0.00090 -0.00028 2.09789 A17 2.06165 0.00028 0.00087 -0.00061 0.00026 2.06191 A18 2.17446 -0.00030 0.00057 -0.00003 0.00055 2.17501 A19 2.04652 0.00003 -0.00145 0.00064 -0.00081 2.04571 A20 2.12157 -0.00013 -0.00019 0.00009 -0.00010 2.12147 A21 2.06606 0.00002 -0.00133 0.00083 -0.00051 2.06555 A22 2.09549 0.00011 0.00149 -0.00090 0.00059 2.09608 A23 2.08673 0.00008 -0.00049 0.00058 0.00009 2.08681 A24 2.11415 -0.00003 -0.00040 0.00021 -0.00020 2.11395 A25 2.08225 -0.00005 0.00089 -0.00078 0.00011 2.08236 A26 2.11152 0.00027 -0.00502 0.00652 0.00150 2.11302 A27 2.10321 0.00009 -0.00523 0.00443 -0.00080 2.10241 A28 2.13274 0.00041 0.00303 -0.00054 0.00249 2.13524 A29 2.04690 -0.00049 0.00219 -0.00389 -0.00170 2.04520 A30 2.17021 -0.00286 0.00686 -0.00924 -0.00239 2.16782 A31 2.08004 0.00142 -0.00665 0.00826 0.00161 2.08164 A32 2.03080 0.00145 -0.00009 0.00126 0.00117 2.03197 A33 2.13473 0.00025 -0.00211 0.00270 0.00059 2.13531 A34 2.12527 -0.00282 0.00661 -0.00965 -0.00304 2.12223 A35 2.02285 0.00257 -0.00447 0.00693 0.00246 2.02530 A36 2.08868 -0.00094 0.00146 -0.00244 -0.00098 2.08770 A37 2.07467 0.00054 -0.00173 0.00190 0.00016 2.07484 A38 2.11972 0.00040 0.00025 0.00059 0.00084 2.12056 A39 2.08492 0.00046 0.00012 0.00025 0.00037 2.08529 A40 2.09231 -0.00027 -0.00027 0.00008 -0.00019 2.09212 A41 2.10595 -0.00019 0.00015 -0.00033 -0.00018 2.10577 A42 2.10066 -0.00031 -0.00060 0.00038 -0.00021 2.10044 A43 2.09473 0.00016 0.00039 -0.00024 0.00015 2.09488 A44 2.08776 0.00015 0.00021 -0.00014 0.00007 2.08782 A45 2.12624 -0.00091 0.00118 -0.00209 -0.00091 2.12533 A46 2.04742 0.00045 -0.00258 0.00220 -0.00039 2.04703 A47 2.10949 0.00046 0.00140 -0.00009 0.00131 2.11079 A48 2.04312 0.00457 0.00860 -0.00061 0.00861 2.05173 A49 2.05236 0.00094 0.01316 -0.00697 0.00680 2.05916 A50 2.16098 0.00039 0.00258 0.00790 0.01110 2.17208 D1 -3.14065 0.00000 -0.00010 0.00014 0.00004 -3.14060 D2 -1.06818 -0.00002 0.00054 -0.00058 -0.00004 -1.06822 D3 1.07000 0.00002 -0.00081 0.00091 0.00010 1.07010 D4 -3.12443 -0.00001 -0.00004 -0.00032 -0.00036 -3.12479 D5 -0.00020 0.00002 0.00022 0.00021 0.00044 0.00024 D6 -3.13670 0.00001 -0.00006 0.00028 0.00022 -3.13648 D7 0.01894 0.00001 -0.00107 0.00132 0.00024 0.01918 D8 0.02130 -0.00001 -0.00031 -0.00023 -0.00054 0.02076 D9 -3.10625 -0.00002 -0.00132 0.00081 -0.00052 -3.10677 D10 -3.12845 -0.00000 0.00056 -0.00081 -0.00025 -3.12870 D11 0.00095 -0.00001 0.00007 -0.00037 -0.00031 0.00064 D12 -0.00481 0.00002 0.00081 -0.00025 0.00057 -0.00424 D13 3.12459 0.00002 0.00032 0.00019 0.00051 3.12510 D14 -0.00438 -0.00001 -0.00034 0.00052 0.00018 -0.00420 D15 -3.10983 0.00002 0.00036 0.00083 0.00119 -3.10865 D16 3.12284 -0.00001 0.00067 -0.00053 0.00015 3.12299 D17 0.01738 0.00003 0.00138 -0.00022 0.00116 0.01854 D18 -0.02838 0.00002 0.00049 -0.00034 0.00015 -0.02823 D19 -3.13307 0.00001 0.00062 -0.00044 0.00018 -3.13289 D20 3.07665 -0.00001 -0.00016 -0.00070 -0.00086 3.07579 D21 -0.02804 -0.00002 -0.00002 -0.00081 -0.00083 -0.02887 D22 0.04533 -0.00001 0.00004 -0.00016 -0.00012 0.04521 D23 -3.10887 -0.00003 -0.00198 0.00094 -0.00104 -3.10990 D24 -3.13043 -0.00001 -0.00005 -0.00007 -0.00011 -3.13055 D25 -0.00145 -0.00003 -0.00206 0.00103 -0.00103 -0.00248 D26 -0.46698 -0.00016 0.00685 -0.01222 -0.00537 -0.47235 D27 2.71122 -0.00017 0.00694 -0.01230 -0.00537 2.70585 D28 -0.02910 -0.00001 -0.00066 0.00043 -0.00023 -0.02934 D29 3.12446 -0.00000 -0.00016 -0.00001 -0.00018 3.12428 D30 3.12531 0.00001 0.00141 -0.00070 0.00071 3.12601 D31 -0.00432 0.00002 0.00191 -0.00114 0.00077 -0.00355 D32 3.13256 -0.00025 0.00098 -0.00365 -0.00267 3.12989 D33 -0.03788 -0.00018 0.00051 -0.00322 -0.00272 -0.04060 D34 -2.96659 0.00011 -0.01079 0.00810 -0.00269 -2.96929 D35 0.24785 -0.00035 -0.01283 0.00319 -0.00964 0.23821 D36 0.20246 0.00003 -0.01037 0.00765 -0.00272 0.19974 D37 -2.86628 -0.00043 -0.01241 0.00274 -0.00967 -2.87595 D38 -3.05543 -0.00024 0.00243 -0.00982 -0.00737 -3.06280 D39 0.11556 -0.00016 0.00115 -0.00885 -0.00768 0.10788 D40 0.01518 0.00021 0.00416 -0.00475 -0.00059 0.01459 D41 -3.09702 0.00029 0.00288 -0.00378 -0.00089 -3.09791 D42 3.08219 0.00012 -0.00130 0.00721 0.00593 3.08812 D43 -0.04893 0.00010 -0.00102 0.00516 0.00415 -0.04478 D44 0.00772 -0.00012 -0.00349 0.00315 -0.00034 0.00738 D45 -3.12340 -0.00014 -0.00320 0.00110 -0.00211 -3.12551 D46 -0.02739 -0.00022 -0.00232 0.00326 0.00094 -0.02645 D47 3.13035 -0.00006 -0.00090 0.00006 -0.00084 3.12951 D48 3.08642 -0.00039 -0.00095 0.00208 0.00115 3.08757 D49 -0.03902 -0.00022 0.00047 -0.00112 -0.00064 -0.03966 D50 -2.73294 0.01274 0.07808 0.01363 0.09170 -2.64123 D51 0.64533 -0.01295 -0.13461 0.01114 -0.12347 0.52187 D52 0.43627 0.01285 0.07686 0.01459 0.09144 0.52771 D53 -2.46864 -0.01284 -0.13583 0.01210 -0.12373 -2.59237 D54 0.01622 0.00016 -0.00038 0.00005 -0.00034 0.01588 D55 -3.12397 0.00013 0.00048 -0.00133 -0.00085 -3.12482 D56 3.14124 -0.00001 -0.00186 0.00334 0.00149 -3.14046 D57 0.00104 -0.00004 -0.00099 0.00197 0.00098 0.00202 D58 0.00602 -0.00009 0.00107 -0.00165 -0.00058 0.00544 D59 3.13723 -0.00007 0.00112 -0.00067 0.00045 3.13767 D60 -3.13698 -0.00006 0.00020 -0.00026 -0.00007 -3.13705 D61 -0.00577 -0.00003 0.00024 0.00071 0.00096 -0.00481 D62 -0.01835 0.00007 0.00096 -0.00003 0.00094 -0.01741 D63 3.11241 0.00010 0.00065 0.00210 0.00276 3.11517 D64 3.13359 0.00005 0.00092 -0.00100 -0.00009 3.13350 D65 -0.01884 0.00008 0.00060 0.00113 0.00174 -0.01710 Item Value Threshold Converged? Maximum Force 0.012950 0.000450 NO RMS Force 0.002451 0.000300 NO Maximum Displacement 0.175925 0.001800 NO RMS Displacement 0.029526 0.001200 NO Predicted change in Energy=-1.387088D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002438 0.005212 0.015386 2 8 0 0.004259 0.013794 1.436119 3 6 0 1.203400 0.007284 2.080534 4 6 0 1.143334 -0.004864 3.478567 5 6 0 2.301306 -0.006185 4.229085 6 6 0 3.561282 -0.000455 3.605366 7 6 0 3.605428 -0.028146 2.211200 8 6 0 2.445503 -0.007099 1.446478 9 1 0 2.522297 -0.013491 0.368809 10 1 0 4.573932 -0.054019 1.727949 11 7 0 4.788334 -0.011338 4.286673 12 6 0 4.892329 0.470571 5.463011 13 6 0 6.184489 0.438873 6.172090 14 6 0 6.348339 0.760177 7.529131 15 6 0 7.598420 0.806235 8.137281 16 6 0 8.728626 0.497647 7.401295 17 6 0 8.599819 0.163136 6.054303 18 6 0 7.353342 0.145570 5.454634 19 1 0 7.244836 -0.088790 4.404845 20 1 0 9.478915 -0.076414 5.468919 21 1 0 9.701801 0.517021 7.874373 22 1 0 7.660559 1.070904 9.182715 23 7 0 5.193861 1.034054 8.402268 24 8 0 5.366570 1.792033 9.349012 25 8 0 4.132786 0.471713 8.147472 26 1 0 4.055860 0.941193 5.975146 27 1 0 2.228147 -0.046857 5.308425 28 1 0 0.171193 -0.026531 3.954424 29 1 0 -1.049620 0.013575 -0.276934 30 1 0 0.494193 0.891331 -0.389901 31 1 0 0.476991 -0.895224 -0.378863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420775 0.000000 3 C 2.391420 1.361343 0.000000 4 C 3.647810 2.338682 1.399375 0.000000 5 C 4.802357 3.616281 2.412851 1.379920 0.000000 6 C 5.058467 4.166324 2.807985 2.421275 1.405916 7 C 4.223672 3.683874 2.405840 2.769236 2.402723 8 C 2.835593 2.441356 1.394651 2.413511 2.786341 9 H 2.549420 2.735034 2.161000 3.401795 3.866604 10 H 4.886669 4.579484 3.389477 3.851763 3.379763 11 N 6.418385 5.568992 4.209412 3.733511 2.487700 12 C 7.338387 6.349625 5.026329 4.268375 2.909170 13 C 8.739058 7.797779 6.460522 5.732819 4.364912 14 C 9.867051 8.827753 7.531563 6.639611 5.277886 15 C 11.152572 10.158978 8.844139 8.001852 6.632755 16 C 11.446642 10.579793 9.229300 8.554354 7.185207 17 C 10.511531 9.758770 8.397746 7.890616 6.559829 18 C 9.149460 8.377044 7.016086 6.518564 5.200776 19 H 8.473439 7.826226 6.473839 6.171982 4.947343 20 H 10.938178 10.297608 8.942724 8.570212 7.284243 21 H 12.497915 11.651038 10.298117 9.635499 8.266147 22 H 11.995713 10.942859 9.657492 8.727474 7.377002 23 N 9.919669 8.746436 7.546016 6.459796 5.183091 24 O 10.914923 9.722674 8.564349 7.451623 6.232422 25 O 9.135017 7.892825 6.753128 5.564407 4.351605 26 H 7.270803 6.154535 4.916982 3.951043 2.650417 27 H 5.744083 4.465883 3.387081 2.127666 1.082581 28 H 3.942991 2.524153 2.139639 1.082574 2.147844 29 H 1.087250 2.011271 3.260950 4.348928 5.615452 30 H 1.093666 2.084336 2.718007 4.023629 5.040458 31 H 1.093649 2.084214 2.718607 4.014538 5.035047 6 7 8 9 10 6 C 0.000000 7 C 1.395140 0.000000 8 C 2.430186 1.389485 0.000000 9 H 3.399259 2.137239 1.080421 0.000000 10 H 2.133782 1.082682 2.147472 2.461323 0.000000 11 N 1.403551 2.388962 3.681791 4.525991 2.568046 12 C 2.333323 3.532579 4.727332 5.639350 3.785137 13 C 3.696254 4.749560 6.042377 6.877090 4.752603 14 C 4.872594 6.035346 7.267703 8.155205 6.120878 15 C 6.122703 7.194347 8.484157 9.316016 7.139126 16 C 6.431067 7.311683 8.671346 9.393383 7.053558 17 C 5.604544 6.304759 7.690035 8.324201 5.913736 18 C 4.221473 4.959527 6.338416 7.016404 4.653294 19 H 3.770350 4.249829 5.638457 6.212699 3.781628 20 H 6.204593 6.716615 8.102699 8.626102 6.168811 21 H 7.496544 8.338735 9.708058 10.400011 8.024940 22 H 7.004191 8.139657 9.391925 10.259756 8.146549 23 N 5.171634 6.479253 7.551191 8.530597 6.790785 24 O 6.281842 7.573839 8.615077 9.591343 7.881421 25 O 4.602205 5.980577 6.926724 7.958436 6.456105 26 H 2.597530 3.912774 4.899116 5.890183 4.392895 27 H 2.163287 3.389699 3.868263 4.948479 4.280487 28 H 3.408112 3.851338 3.385654 4.287714 4.933766 29 H 6.027675 5.278449 3.896981 3.629918 5.970633 30 H 5.115122 4.158238 2.826141 2.346816 4.692892 31 H 5.117376 4.152994 2.827662 2.349412 4.683076 11 12 13 14 15 11 N 0.000000 12 C 1.275470 0.000000 13 C 2.388878 1.474271 0.000000 14 C 3.679997 2.544147 1.404152 0.000000 15 C 4.836548 3.819335 2.448700 1.390925 0.000000 16 C 5.048350 4.298238 2.826134 2.398131 1.383571 17 C 4.205042 3.766912 2.433870 2.756944 2.398994 18 C 2.822768 2.482394 1.402493 2.385646 2.773650 19 H 2.460562 2.639487 2.127421 3.359407 3.854501 20 H 4.837715 4.619091 3.407817 3.839905 3.381640 21 H 6.106792 5.380320 3.908370 3.379945 2.139387 22 H 5.778594 4.675435 3.412053 2.133732 1.080205 23 N 4.265609 3.007934 2.511828 1.473159 2.429819 24 O 5.404978 4.131848 3.548643 2.310966 2.724196 25 O 3.945739 2.789846 2.848280 2.318239 3.481757 26 H 2.072384 1.087863 2.195945 2.775445 4.152442 27 H 2.756773 2.718362 4.078540 4.749612 6.129439 28 H 4.629105 4.981172 6.426070 7.180151 8.564666 29 H 7.410050 8.274211 9.700676 10.780624 12.091978 30 H 6.412862 7.333295 8.697351 9.848821 11.099104 31 H 6.413747 7.449033 8.790354 9.987464 11.230958 16 17 18 19 20 16 C 0.000000 17 C 1.393871 0.000000 18 C 2.409326 1.383335 0.000000 19 H 3.394740 2.149456 1.081091 0.000000 20 H 2.150944 1.082991 2.137181 2.474574 0.000000 21 H 1.082242 2.156908 3.392399 4.294335 2.487580 22 H 2.154727 3.390164 3.853467 4.934142 4.291275 23 N 3.712713 4.227527 3.760493 4.631055 5.310307 24 O 4.095419 4.895132 4.671647 5.613392 5.954629 25 O 4.656093 4.942769 4.210668 4.899621 6.004681 26 H 4.905647 4.610770 3.431812 3.700848 5.540877 27 H 6.850752 6.418616 5.130890 5.097586 7.252604 28 H 9.240419 8.688337 7.339177 7.088242 9.430264 29 H 12.442010 11.542037 10.172417 9.525100 11.994706 30 H 11.342998 10.380713 9.042272 8.337949 10.769751 31 H 11.426304 10.415666 9.077287 8.326939 10.765762 21 22 23 24 25 21 H 0.000000 22 H 2.487009 0.000000 23 N 4.568098 2.587479 0.000000 24 O 4.753361 2.410408 1.225024 0.000000 25 O 5.575892 3.725042 1.227611 2.170062 0.000000 26 H 5.971904 4.826922 2.682274 3.718180 2.223810 27 H 7.921966 6.765397 4.419920 5.436686 3.457854 28 H 10.319590 9.199456 6.792301 7.707185 5.790002 29 H 13.501493 12.902329 10.740158 11.704240 9.901406 30 H 12.378141 11.959264 9.970431 10.926927 9.289896 31 H 12.458228 12.119945 10.152795 11.214316 9.377192 26 27 28 29 30 26 H 0.000000 27 H 2.182038 0.000000 28 H 4.484467 2.462680 0.000000 29 H 8.124955 6.476391 4.404132 0.000000 30 H 7.293954 6.029735 4.451960 1.779488 0.000000 31 H 7.520249 6.010950 4.430069 1.779563 1.786671 31 31 H 0.000000 Stoichiometry C14H12N2O3 Framework group C1[X(C14H12N2O3)] Deg. of freedom 87 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 6.549576 -0.238708 0.291640 2 8 0 5.520480 0.705916 0.032319 3 6 0 4.232270 0.267969 -0.012102 4 6 0 3.267297 1.241971 -0.292098 5 6 0 1.930473 0.905508 -0.354337 6 6 0 1.513101 -0.420311 -0.143140 7 6 0 2.489818 -1.387398 0.095991 8 6 0 3.836444 -1.055448 0.180098 9 1 0 4.560744 -1.831131 0.382623 10 1 0 2.174471 -2.414511 0.229394 11 7 0 0.179513 -0.854604 -0.196864 12 6 0 -0.782943 -0.058158 0.060378 13 6 0 -2.179435 -0.524728 -0.014438 14 6 0 -3.298808 0.320108 0.055546 15 6 0 -4.600637 -0.169390 0.073014 16 6 0 -4.819626 -1.532902 -0.011533 17 6 0 -3.730400 -2.398740 -0.093906 18 6 0 -2.439723 -1.901058 -0.084815 19 1 0 -1.587611 -2.565245 -0.123775 20 1 0 -3.891467 -3.467840 -0.156763 21 1 0 -5.831344 -1.917179 -0.014010 22 1 0 -5.420456 0.530861 0.139252 23 7 0 -3.158836 1.786422 0.078508 24 8 0 -4.027926 2.429715 0.654304 25 8 0 -2.195141 2.282124 -0.498208 26 1 0 -0.619183 0.972857 0.366378 27 1 0 1.206703 1.671204 -0.603026 28 1 0 3.594747 2.258221 -0.470927 29 1 0 7.479436 0.324657 0.282005 30 1 0 6.420470 -0.708556 1.270762 31 1 0 6.585002 -1.010380 -0.482528 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9796474 0.1489264 0.1305433 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 585 symmetry adapted basis functions of A symmetry. 585 basis functions, 894 primitive gaussians, 623 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1281.1202708119 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 585 RedAO= T EigKep= 1.05D-06 NBF= 585 NBsUse= 584 1.00D-06 EigRej= 6.18D-07 NBFU= 584 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/384976/Gau-120299.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999998 0.000767 -0.000081 0.001568 Ang= 0.20 deg. B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999998 0.000837 0.000062 0.001661 Ang= 0.21 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) = -876.029320538 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0039 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 0.000124183 -0.000000066 0.000193969 2 8 -0.000289061 -0.000002409 0.000117616 3 6 -0.000292360 0.000024367 -0.000232580 4 6 -0.000392476 -0.000078765 -0.000064619 5 6 0.000367345 0.000043712 0.000532050 6 6 0.000348997 0.000269794 0.000159342 7 6 0.000359087 -0.000020158 -0.000123350 8 6 0.000055997 0.000028490 -0.000172969 9 1 0.000037906 -0.000003409 -0.000284199 10 1 0.000198204 0.000005535 -0.000131009 11 7 0.000487992 -0.000652246 -0.000239313 12 6 -0.000735434 0.000281914 -0.000685451 13 6 -0.000024518 0.000004290 -0.000553972 14 6 0.000249075 -0.000146136 0.000248499 15 6 -0.000509436 0.000299768 0.000473650 16 6 0.000276954 -0.000049366 -0.000078803 17 6 0.000283251 -0.000029319 0.000003355 18 6 -0.000537864 -0.000016715 -0.000391314 19 1 -0.000036566 -0.000083014 -0.000318091 20 1 0.000213844 -0.000038309 -0.000111604 21 1 0.000237417 -0.000049731 0.000092605 22 1 0.000038442 0.000089614 0.000276780 23 7 0.000306498 -0.000171732 0.000232778 24 8 -0.000152914 0.000095564 -0.000027808 25 8 -0.000465753 -0.000056790 0.001274768 26 1 -0.000054537 0.000188474 -0.000370707 27 1 0.000122305 0.000058282 0.000357851 28 1 -0.000194454 0.000008978 0.000116017 29 1 -0.000311400 0.000003978 -0.000068275 30 1 0.000147846 0.000205503 -0.000112044 31 1 0.000141428 -0.000210098 -0.000113172 ------------------------------------------------------------------- Cartesian Forces: Max 0.001274768 RMS 0.000290832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002714578 RMS 0.000540078 Search for a local minimum. Step number 4 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 DE= -3.92D-05 DEPred=-1.39D-04 R= 2.83D-01 Trust test= 2.83D-01 RLast= 5.43D-02 DXMaxT set to 1.88D-01 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00508 0.01037 0.01436 0.01638 0.01649 Eigenvalues --- 0.01716 0.01850 0.01940 0.02009 0.02063 Eigenvalues --- 0.02066 0.02097 0.02103 0.02112 0.02118 Eigenvalues --- 0.02128 0.02137 0.02147 0.02157 0.02171 Eigenvalues --- 0.02186 0.02186 0.02190 0.02195 0.03257 Eigenvalues --- 0.10062 0.10671 0.11064 0.15756 0.15993 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16010 0.16056 Eigenvalues --- 0.21941 0.22005 0.22080 0.22421 0.22946 Eigenvalues --- 0.24001 0.24284 0.24483 0.24969 0.24997 Eigenvalues --- 0.24997 0.25000 0.25013 0.25485 0.33755 Eigenvalues --- 0.33912 0.34495 0.34562 0.34886 0.34999 Eigenvalues --- 0.35246 0.35285 0.35309 0.35326 0.35431 Eigenvalues --- 0.35508 0.35615 0.36090 0.38008 0.40983 Eigenvalues --- 0.41693 0.41759 0.42308 0.43751 0.44716 Eigenvalues --- 0.44837 0.45211 0.45902 0.46137 0.46661 Eigenvalues --- 0.47421 0.51773 0.52712 0.56937 0.68861 Eigenvalues --- 0.85918 0.90323 RFO step: Lambda=-7.38373891D-05 EMin= 5.08192647D-03 Quartic linear search produced a step of -0.37677. Iteration 1 RMS(Cart)= 0.01377267 RMS(Int)= 0.00019581 Iteration 2 RMS(Cart)= 0.00021266 RMS(Int)= 0.00000298 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68488 0.00010 -0.00063 0.00135 0.00072 2.68560 R2 2.05460 0.00032 0.00038 -0.00032 0.00006 2.05466 R3 2.06673 0.00027 0.00048 -0.00057 -0.00009 2.06664 R4 2.06670 0.00028 0.00048 -0.00056 -0.00009 2.06661 R5 2.57256 0.00016 -0.00003 0.00017 0.00015 2.57271 R6 2.64444 0.00051 0.00022 0.00005 0.00027 2.64470 R7 2.63551 0.00062 0.00029 0.00004 0.00033 2.63584 R8 2.60767 0.00068 0.00001 0.00060 0.00061 2.60828 R9 2.04577 0.00023 0.00012 0.00004 0.00016 2.04593 R10 2.65680 0.00021 0.00012 -0.00015 -0.00002 2.65677 R11 2.04578 0.00035 0.00018 0.00011 0.00029 2.04607 R12 2.63643 0.00043 0.00048 -0.00059 -0.00011 2.63633 R13 2.65233 -0.00045 -0.00096 0.00119 0.00023 2.65256 R14 2.62575 0.00048 -0.00023 0.00086 0.00063 2.62638 R15 2.04597 0.00024 0.00012 0.00005 0.00017 2.04614 R16 2.04170 0.00029 0.00017 0.00002 0.00019 2.04189 R17 2.41029 0.00011 0.00129 -0.00257 -0.00128 2.40901 R18 2.78597 0.00043 0.00023 0.00018 0.00041 2.78638 R19 2.05576 -0.00005 -0.00087 0.00150 0.00062 2.05639 R20 2.65346 0.00221 0.00206 -0.00117 0.00089 2.65436 R21 2.65033 0.00027 0.00040 -0.00055 -0.00015 2.65017 R22 2.62847 0.00030 0.00065 -0.00100 -0.00035 2.62812 R23 2.78387 0.00110 -0.00028 0.00236 0.00207 2.78594 R24 2.61457 0.00056 -0.00016 0.00076 0.00060 2.61517 R25 2.04129 0.00029 -0.00008 0.00051 0.00043 2.04172 R26 2.63403 0.00020 -0.00025 0.00050 0.00024 2.63428 R27 2.04514 0.00025 0.00014 0.00002 0.00017 2.04531 R28 2.61412 0.00047 -0.00014 0.00060 0.00046 2.61459 R29 2.04656 0.00024 0.00014 0.00001 0.00015 2.04671 R30 2.04297 0.00033 0.00007 0.00030 0.00037 2.04333 R31 2.31496 0.00002 0.00105 -0.00210 -0.00106 2.31390 R32 2.31985 0.00016 0.00106 -0.00202 -0.00096 2.31889 A1 1.84767 -0.00002 0.00055 -0.00108 -0.00053 1.84713 A2 1.94285 0.00001 0.00024 -0.00049 -0.00025 1.94260 A3 1.94270 0.00002 0.00025 -0.00049 -0.00024 1.94246 A4 1.90869 0.00002 -0.00014 0.00034 0.00021 1.90890 A5 1.90883 0.00001 -0.00013 0.00032 0.00020 1.90903 A6 1.91180 -0.00004 -0.00074 0.00133 0.00059 1.91239 A7 2.06858 -0.00025 -0.00032 0.00007 -0.00025 2.06833 A8 2.02100 -0.00002 -0.00034 0.00061 0.00027 2.02127 A9 2.17650 -0.00000 0.00004 -0.00014 -0.00010 2.17640 A10 2.08557 0.00002 0.00029 -0.00046 -0.00017 2.08540 A11 2.10291 -0.00005 -0.00004 -0.00002 -0.00006 2.10284 A12 2.06901 0.00005 -0.00034 0.00080 0.00046 2.06947 A13 2.11118 0.00001 0.00039 -0.00078 -0.00039 2.11079 A14 2.10686 -0.00012 -0.00024 0.00018 -0.00006 2.10680 A15 2.07783 0.00021 0.00063 -0.00054 0.00009 2.07791 A16 2.09789 -0.00009 -0.00038 0.00037 -0.00002 2.09788 A17 2.06191 0.00031 0.00026 0.00018 0.00044 2.06235 A18 2.17501 -0.00069 0.00003 -0.00165 -0.00162 2.17340 A19 2.04571 0.00038 -0.00029 0.00148 0.00118 2.04689 A20 2.12147 -0.00018 -0.00004 -0.00039 -0.00043 2.12104 A21 2.06555 0.00012 -0.00036 0.00106 0.00070 2.06625 A22 2.09608 0.00006 0.00039 -0.00065 -0.00026 2.09583 A23 2.08681 0.00002 -0.00024 0.00054 0.00030 2.08711 A24 2.11395 0.00001 -0.00009 0.00021 0.00012 2.11407 A25 2.08236 -0.00003 0.00033 -0.00075 -0.00042 2.08194 A26 2.11302 -0.00118 -0.00264 0.00232 -0.00032 2.11270 A27 2.10241 -0.00096 -0.00186 0.00114 -0.00073 2.10168 A28 2.13524 0.00018 0.00031 -0.00058 -0.00027 2.13497 A29 2.04520 0.00077 0.00155 -0.00071 0.00083 2.04603 A30 2.16782 0.00235 0.00374 -0.00202 0.00172 2.16954 A31 2.08164 -0.00215 -0.00336 0.00142 -0.00194 2.07970 A32 2.03197 -0.00020 -0.00048 0.00055 0.00007 2.03204 A33 2.13531 -0.00045 -0.00109 0.00120 0.00011 2.13542 A34 2.12223 0.00271 0.00388 -0.00137 0.00251 2.12474 A35 2.02530 -0.00226 -0.00278 0.00017 -0.00261 2.02270 A36 2.08770 0.00027 0.00097 -0.00121 -0.00024 2.08746 A37 2.07484 -0.00012 -0.00078 0.00124 0.00047 2.07530 A38 2.12056 -0.00016 -0.00021 -0.00004 -0.00025 2.12030 A39 2.08529 0.00009 -0.00009 0.00020 0.00012 2.08541 A40 2.09212 -0.00001 -0.00004 0.00018 0.00014 2.09226 A41 2.10577 -0.00008 0.00013 -0.00038 -0.00025 2.10552 A42 2.10044 0.00004 -0.00017 0.00020 0.00003 2.10048 A43 2.09488 -0.00005 0.00010 -0.00025 -0.00014 2.09474 A44 2.08782 0.00001 0.00006 0.00004 0.00010 2.08793 A45 2.12533 0.00025 0.00083 -0.00099 -0.00016 2.12517 A46 2.04703 -0.00013 -0.00092 0.00150 0.00058 2.04761 A47 2.11079 -0.00012 0.00009 -0.00052 -0.00043 2.11036 A48 2.05173 -0.00071 0.00032 -0.00204 -0.00171 2.05002 A49 2.05916 0.00171 0.00288 -0.00163 0.00127 2.06043 A50 2.17208 -0.00101 -0.00311 0.00347 0.00038 2.17245 D1 -3.14060 0.00000 -0.00006 0.00017 0.00012 -3.14049 D2 -1.06822 0.00001 0.00024 -0.00032 -0.00008 -1.06830 D3 1.07010 -0.00001 -0.00037 0.00070 0.00033 1.07043 D4 -3.12479 -0.00000 0.00012 -0.00032 -0.00021 -3.12499 D5 0.00024 0.00000 -0.00007 0.00018 0.00011 0.00035 D6 -3.13648 0.00001 -0.00011 0.00046 0.00035 -3.13613 D7 0.01918 -0.00002 -0.00053 0.00059 0.00005 0.01923 D8 0.02076 0.00001 0.00007 -0.00002 0.00005 0.02081 D9 -3.10677 -0.00002 -0.00035 0.00011 -0.00025 -3.10701 D10 -3.12870 0.00001 0.00033 -0.00040 -0.00007 -3.12877 D11 0.00064 -0.00000 0.00014 -0.00031 -0.00016 0.00048 D12 -0.00424 0.00002 0.00012 0.00013 0.00026 -0.00399 D13 3.12510 0.00001 -0.00006 0.00023 0.00017 3.12526 D14 -0.00420 -0.00003 -0.00021 -0.00041 -0.00062 -0.00482 D15 -3.10865 -0.00004 -0.00030 -0.00045 -0.00075 -3.10939 D16 3.12299 -0.00001 0.00022 -0.00053 -0.00031 3.12268 D17 0.01854 -0.00001 0.00013 -0.00057 -0.00043 0.01811 D18 -0.02823 0.00003 0.00014 0.00069 0.00084 -0.02739 D19 -3.13289 0.00002 0.00019 0.00039 0.00058 -3.13231 D20 3.07579 0.00004 0.00026 0.00071 0.00097 3.07676 D21 -0.02887 0.00003 0.00030 0.00040 0.00071 -0.02816 D22 0.04521 -0.00001 0.00006 -0.00060 -0.00054 0.04468 D23 -3.10990 -0.00001 -0.00043 0.00040 -0.00003 -3.10993 D24 -3.13055 -0.00002 0.00002 -0.00038 -0.00035 -3.13090 D25 -0.00248 -0.00002 -0.00046 0.00062 0.00015 -0.00233 D26 -0.47235 0.00008 0.00486 -0.00658 -0.00172 -0.47408 D27 2.70585 0.00007 0.00489 -0.00686 -0.00197 2.70389 D28 -0.02934 -0.00001 -0.00018 0.00018 -0.00000 -0.02934 D29 3.12428 0.00000 -0.00000 0.00009 0.00008 3.12437 D30 3.12601 -0.00001 0.00032 -0.00084 -0.00052 3.12549 D31 -0.00355 0.00000 0.00050 -0.00094 -0.00044 -0.00399 D32 3.12989 0.00028 0.00141 0.00362 0.00503 3.13492 D33 -0.04060 0.00006 0.00123 -0.00271 -0.00148 -0.04208 D34 -2.96929 0.00003 -0.00345 0.01188 0.00843 -2.96086 D35 0.23821 0.00016 -0.00168 0.01290 0.01123 0.24944 D36 0.19974 0.00024 -0.00326 0.01790 0.01463 0.21438 D37 -2.87595 0.00038 -0.00149 0.01892 0.01743 -2.85852 D38 -3.06280 0.00039 0.00378 0.00276 0.00654 -3.05626 D39 0.10788 0.00039 0.00337 0.00277 0.00613 0.11401 D40 0.01459 0.00019 0.00194 0.00180 0.00375 0.01834 D41 -3.09791 0.00018 0.00153 0.00181 0.00334 -3.09457 D42 3.08812 -0.00012 -0.00277 -0.00121 -0.00398 3.08414 D43 -0.04478 -0.00007 -0.00199 -0.00071 -0.00270 -0.04748 D44 0.00738 -0.00010 -0.00131 -0.00016 -0.00147 0.00591 D45 -3.12551 -0.00005 -0.00053 0.00033 -0.00020 -3.12571 D46 -0.02645 -0.00017 -0.00132 -0.00245 -0.00377 -0.03021 D47 3.12951 -0.00008 -0.00006 -0.00201 -0.00207 3.12744 D48 3.08757 -0.00008 -0.00082 -0.00248 -0.00330 3.08426 D49 -0.03966 -0.00000 0.00044 -0.00204 -0.00160 -0.04126 D50 -2.64123 0.00016 -0.00226 0.03882 0.03657 -2.60467 D51 0.52187 0.00069 -0.00916 0.04866 0.03950 0.56136 D52 0.52771 0.00013 -0.00266 0.03881 0.03615 0.56386 D53 -2.59237 0.00066 -0.00957 0.04864 0.03908 -2.55330 D54 0.01588 0.00005 -0.00003 0.00141 0.00138 0.01726 D55 -3.12482 0.00008 0.00052 0.00129 0.00181 -3.12301 D56 -3.14046 -0.00004 -0.00133 0.00097 -0.00036 -3.14082 D57 0.00202 -0.00001 -0.00078 0.00085 0.00007 0.00209 D58 0.00544 0.00005 0.00066 0.00015 0.00081 0.00625 D59 3.13767 0.00000 0.00029 -0.00068 -0.00039 3.13728 D60 -3.13705 0.00002 0.00011 0.00027 0.00038 -3.13667 D61 -0.00481 -0.00003 -0.00026 -0.00057 -0.00083 -0.00564 D62 -0.01741 -0.00002 0.00005 -0.00078 -0.00074 -0.01814 D63 3.11517 -0.00007 -0.00077 -0.00128 -0.00205 3.11312 D64 3.13350 0.00003 0.00041 0.00005 0.00046 3.13397 D65 -0.01710 -0.00003 -0.00041 -0.00045 -0.00085 -0.01795 Item Value Threshold Converged? Maximum Force 0.002715 0.000450 NO RMS Force 0.000540 0.000300 NO Maximum Displacement 0.096889 0.001800 NO RMS Displacement 0.013772 0.001200 NO Predicted change in Energy=-5.976126D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000384 0.007575 0.012251 2 8 0 0.005070 0.022411 1.433323 3 6 0 1.203437 0.011195 2.079275 4 6 0 1.141987 0.005870 3.477432 5 6 0 2.299545 0.001012 4.229166 6 6 0 3.560022 -0.004508 3.606489 7 6 0 3.605717 -0.038612 2.212570 8 6 0 2.446283 -0.013701 1.446616 9 1 0 2.524356 -0.025393 0.368982 10 1 0 4.574371 -0.073120 1.729958 11 7 0 4.785428 -0.020398 4.290907 12 6 0 4.889765 0.467776 5.463894 13 6 0 6.181920 0.436154 6.173438 14 6 0 6.347424 0.754900 7.531370 15 6 0 7.598639 0.807962 8.136189 16 6 0 8.728641 0.504822 7.397038 17 6 0 8.598126 0.170423 6.050051 18 6 0 7.350206 0.148426 5.452967 19 1 0 7.240926 -0.084103 4.402651 20 1 0 9.477089 -0.064450 5.462426 21 1 0 9.703003 0.527908 7.867703 22 1 0 7.662448 1.072041 9.181906 23 7 0 5.195010 1.019591 8.411887 24 8 0 5.359313 1.806224 9.335751 25 8 0 4.147846 0.420441 8.187732 26 1 0 4.055364 0.949013 5.970207 27 1 0 2.225270 -0.033526 5.308796 28 1 0 0.169429 -0.007434 3.952932 29 1 0 -1.046483 0.021371 -0.281106 30 1 0 0.503134 0.888836 -0.395942 31 1 0 0.474427 -0.897797 -0.377043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421156 0.000000 3 C 2.391639 1.361420 0.000000 4 C 3.648389 2.339068 1.399517 0.000000 5 C 4.802973 3.616879 2.413211 1.380241 0.000000 6 C 5.058627 4.166660 2.808224 2.421499 1.405902 7 C 4.223975 3.684509 2.406490 2.769805 2.402981 8 C 2.835538 2.441515 1.394827 2.413666 2.786456 9 H 2.549270 2.735308 2.161312 3.402115 3.866815 10 H 4.886552 4.579916 3.390033 3.852423 3.380292 11 N 6.419059 5.569509 4.209866 3.733241 2.486742 12 C 7.337454 6.348550 5.025248 4.266758 2.907174 13 C 8.738151 7.797008 6.459725 5.731885 4.363757 14 C 9.868159 8.828826 7.532532 6.640183 5.278089 15 C 11.152240 10.159123 8.844187 8.002232 6.632978 16 C 11.443986 10.578247 9.227728 8.553922 7.184881 17 C 10.507269 9.755854 8.394869 7.889198 6.558692 18 C 9.145552 8.374034 7.013088 6.516521 5.198904 19 H 8.468144 7.822139 6.469809 6.169374 4.945158 20 H 10.932407 10.293704 8.938945 8.568492 7.283018 21 H 12.494786 11.649320 10.296383 9.635247 8.266061 22 H 11.996786 10.944299 9.658756 8.728926 7.378175 23 N 9.927849 8.753868 7.553244 6.465560 5.188099 24 O 10.903252 9.710730 8.552770 7.439557 6.220786 25 O 9.176621 7.933666 6.793399 5.603033 4.388893 26 H 7.268177 6.151974 4.914503 3.948570 2.648175 27 H 5.745014 4.466733 3.387617 2.128132 1.082733 28 H 3.944333 2.525141 2.140119 1.082657 2.147968 29 H 1.087281 2.011226 3.260927 4.349282 5.615948 30 H 1.093618 2.084459 2.717973 4.023778 5.040530 31 H 1.093602 2.084347 2.718680 4.014876 5.035482 6 7 8 9 10 6 C 0.000000 7 C 1.395084 0.000000 8 C 2.430134 1.389818 0.000000 9 H 3.399190 2.137366 1.080522 0.000000 10 H 2.134239 1.082773 2.147691 2.461117 0.000000 11 N 1.403674 2.389881 3.682613 4.527026 2.570172 12 C 2.332643 3.532182 4.726621 5.638839 3.786068 13 C 3.695640 4.748757 6.041540 6.876228 4.752692 14 C 4.873500 6.036245 7.268692 8.156256 6.122558 15 C 6.122803 7.193704 8.483649 9.315167 7.138787 16 C 6.429798 7.308788 8.668588 9.389774 7.050374 17 C 5.602150 6.300325 7.685746 8.318868 5.908732 18 C 4.218811 4.955437 6.334478 7.011844 4.649208 19 H 3.766864 4.244204 5.633090 6.206445 3.775436 20 H 6.201594 6.710830 8.097008 8.618886 6.161820 21 H 7.495173 8.335368 9.704828 10.395669 8.020973 22 H 7.005293 8.140163 9.392653 10.260213 8.147339 23 N 5.178206 6.486692 7.558981 8.538894 6.799072 24 O 6.272212 7.564273 8.604437 9.580958 7.873764 25 O 4.638309 6.017241 6.966093 7.997958 6.490637 26 H 2.596484 3.911191 4.896819 5.887884 4.392474 27 H 2.163390 3.390026 3.868550 4.948867 4.281113 28 H 3.408247 3.852000 3.386107 4.288438 4.934515 29 H 6.027765 5.278729 3.896879 3.629834 5.970537 30 H 5.114888 4.158186 2.825848 2.346542 4.692524 31 H 5.117361 4.153224 2.827644 2.349437 4.682851 11 12 13 14 15 11 N 0.000000 12 C 1.274793 0.000000 13 C 2.388002 1.474489 0.000000 14 C 3.679881 2.545912 1.404625 0.000000 15 C 4.835962 3.820325 2.449025 1.390741 0.000000 16 C 5.047063 4.298301 2.826253 2.398079 1.383887 17 C 4.203292 3.766157 2.433904 2.757096 2.399458 18 C 2.820811 2.481104 1.402412 2.386031 2.774236 19 H 2.458865 2.637948 2.127874 3.360232 3.855262 20 H 4.835916 4.618096 3.407973 3.840139 3.382112 21 H 6.105461 5.380444 3.908578 3.380023 2.139827 22 H 5.778628 4.677234 3.412799 2.134041 1.080432 23 N 4.269873 3.014687 2.514964 1.474256 2.428627 24 O 5.395957 4.123494 3.543162 2.310289 2.729480 25 O 3.973172 2.823469 2.862706 2.319659 3.472867 26 H 2.071907 1.088194 2.196945 2.780009 4.155258 27 H 2.755119 2.715676 4.077166 4.749064 6.129874 28 H 4.628373 4.978996 6.424753 7.180111 8.564909 29 H 7.410548 8.273049 9.699638 10.781591 12.091638 30 H 6.413369 7.331950 8.695417 9.849667 11.097296 31 H 6.414383 7.448258 8.789977 9.988318 11.231168 16 17 18 19 20 16 C 0.000000 17 C 1.393998 0.000000 18 C 2.409671 1.383581 0.000000 19 H 3.395068 2.149582 1.081285 0.000000 20 H 2.151038 1.083071 2.137530 2.474658 0.000000 21 H 1.082330 2.156944 3.392728 4.294528 2.487425 22 H 2.155055 3.390712 3.854289 4.935142 4.291743 23 N 3.712339 4.228541 3.762846 4.634424 5.311371 24 O 4.099345 4.895057 4.667758 5.607966 5.954674 25 O 4.649302 4.943398 4.219958 4.914118 6.005268 26 H 4.906391 4.609692 3.429936 3.697616 5.538957 27 H 6.851600 6.419062 5.130192 5.097104 7.253512 28 H 9.240367 8.687489 7.337435 7.086197 9.429440 29 H 12.439480 11.537948 10.168585 9.519971 11.989207 30 H 11.337415 10.372841 9.035504 8.328922 10.759233 31 H 11.425224 10.413602 9.075238 8.324247 10.762982 21 22 23 24 25 21 H 0.000000 22 H 2.487383 0.000000 23 N 4.567262 2.585329 0.000000 24 O 4.759926 2.422214 1.224464 0.000000 25 O 5.565405 3.710174 1.227102 2.169331 0.000000 26 H 5.972742 4.831273 2.695473 3.709715 2.281526 27 H 7.923364 6.766547 4.422396 5.424323 3.491512 28 H 10.319934 9.200693 6.796582 7.694088 5.826183 29 H 13.498559 12.903409 10.748060 11.692043 9.942913 30 H 12.371567 11.959285 9.980413 10.914665 9.337171 31 H 12.456929 12.121114 10.159014 11.203223 9.412074 26 27 28 29 30 26 H 0.000000 27 H 2.179930 0.000000 28 H 4.481593 2.462829 0.000000 29 H 8.122085 6.477220 4.405264 0.000000 30 H 7.290391 6.029970 4.452793 1.779606 0.000000 31 H 7.518072 6.011754 4.431078 1.779675 1.786964 31 31 H 0.000000 Stoichiometry C14H12N2O3 Framework group C1[X(C14H12N2O3)] Deg. of freedom 87 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 6.550903 -0.239884 0.292144 2 8 0 5.521627 0.707672 0.042312 3 6 0 4.233508 0.269809 -0.007573 4 6 0 3.267997 1.246350 -0.277392 5 6 0 1.931068 0.909727 -0.343522 6 6 0 1.514572 -0.418652 -0.147307 7 6 0 2.491376 -1.387945 0.082005 8 6 0 3.838056 -1.055905 0.170311 9 1 0 4.562540 -1.833590 0.364879 10 1 0 2.176965 -2.416870 0.203890 11 7 0 0.180556 -0.851233 -0.207102 12 6 0 -0.780611 -0.057558 0.059988 13 6 0 -2.177197 -0.524445 -0.015371 14 6 0 -3.298604 0.318416 0.055361 15 6 0 -4.599118 -0.173753 0.079729 16 6 0 -4.815375 -1.538137 -0.002938 17 6 0 -3.724500 -2.401776 -0.088674 18 6 0 -2.434605 -1.901331 -0.083810 19 1 0 -1.581356 -2.564329 -0.123515 20 1 0 -3.883651 -3.471350 -0.149710 21 1 0 -5.826260 -1.924849 -0.001774 22 1 0 -5.420630 0.524654 0.148124 23 7 0 -3.165450 1.786547 0.072489 24 8 0 -4.014858 2.423411 0.682588 25 8 0 -2.230799 2.288487 -0.544166 26 1 0 -0.615469 0.969115 0.380670 27 1 0 1.206669 1.677815 -0.583515 28 1 0 3.594493 2.264892 -0.445081 29 1 0 7.480450 0.324132 0.289178 30 1 0 6.421049 -0.720037 1.266101 31 1 0 6.586881 -1.002829 -0.490535 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9762320 0.1488505 0.1304996 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 585 symmetry adapted basis functions of A symmetry. 585 basis functions, 894 primitive gaussians, 623 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1280.6297575935 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 585 RedAO= T EigKep= 1.05D-06 NBF= 585 NBsUse= 584 1.00D-06 EigRej= 6.18D-07 NBFU= 584 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384976/Gau-120299.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000406 -0.000115 -0.000360 Ang= -0.06 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -876.029369654 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0039 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 0.000022911 0.000000507 0.000442506 2 8 -0.000182476 -0.000011356 0.000019239 3 6 -0.000177937 0.000036041 -0.000207185 4 6 -0.000238258 -0.000038287 0.000028327 5 6 0.000105732 0.000005986 0.000290134 6 6 0.000169665 0.000164807 0.000315089 7 6 0.000170652 -0.000065085 -0.000183061 8 6 0.000163976 0.000018923 -0.000072331 9 1 0.000008198 -0.000004044 -0.000213004 10 1 0.000154449 0.000019542 -0.000070481 11 7 0.000118313 -0.000539163 -0.000753414 12 6 -0.000156226 0.000403012 0.000456377 13 6 0.000020606 -0.000094841 -0.000070456 14 6 0.000140109 -0.000011577 -0.000157151 15 6 -0.000420915 0.000099059 0.000415529 16 6 0.000231451 -0.000115002 -0.000244185 17 6 0.000283034 0.000017534 0.000169943 18 6 -0.000257633 0.000012892 -0.000253669 19 1 -0.000069485 -0.000032252 -0.000160214 20 1 0.000157504 -0.000032082 -0.000080050 21 1 0.000179332 -0.000006273 0.000077700 22 1 0.000037208 0.000072510 0.000164809 23 7 0.000407573 -0.000306164 -0.000349836 24 8 0.000049645 0.000518010 0.000520512 25 8 -0.000580648 -0.000186175 -0.000268177 26 1 -0.000316584 0.000061018 0.000282453 27 1 0.000098646 -0.000002304 0.000230308 28 1 -0.000161227 0.000016900 0.000048103 29 1 -0.000275935 0.000004827 -0.000101375 30 1 0.000162263 0.000193030 -0.000139635 31 1 0.000156058 -0.000199994 -0.000136805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000753414 RMS 0.000228916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000780965 RMS 0.000191896 Search for a local minimum. Step number 5 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -4.91D-05 DEPred=-5.98D-05 R= 8.22D-01 TightC=F SS= 1.41D+00 RLast= 8.19D-02 DXNew= 3.1581D-01 2.4568D-01 Trust test= 8.22D-01 RLast= 8.19D-02 DXMaxT set to 2.46D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00555 0.01034 0.01436 0.01641 0.01649 Eigenvalues --- 0.01716 0.01893 0.01940 0.02010 0.02064 Eigenvalues --- 0.02088 0.02097 0.02103 0.02118 0.02123 Eigenvalues --- 0.02134 0.02146 0.02149 0.02167 0.02173 Eigenvalues --- 0.02186 0.02186 0.02194 0.02259 0.03265 Eigenvalues --- 0.10076 0.10675 0.11023 0.15786 0.15996 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16005 0.16029 0.16056 Eigenvalues --- 0.21891 0.22004 0.22093 0.22277 0.22926 Eigenvalues --- 0.23977 0.24155 0.24491 0.24970 0.24997 Eigenvalues --- 0.24998 0.25006 0.25224 0.27087 0.33912 Eigenvalues --- 0.33920 0.34474 0.34549 0.34826 0.34998 Eigenvalues --- 0.35245 0.35288 0.35308 0.35326 0.35427 Eigenvalues --- 0.35506 0.35625 0.35932 0.38070 0.40960 Eigenvalues --- 0.41693 0.41758 0.42357 0.43887 0.44817 Eigenvalues --- 0.45190 0.45258 0.45846 0.46055 0.46659 Eigenvalues --- 0.47464 0.49825 0.52466 0.55671 0.70844 Eigenvalues --- 0.88165 0.90500 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.42449348D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86895 0.13105 Iteration 1 RMS(Cart)= 0.00559230 RMS(Int)= 0.00000881 Iteration 2 RMS(Cart)= 0.00001583 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68560 -0.00006 -0.00009 -0.00009 -0.00018 2.68541 R2 2.05466 0.00029 -0.00001 0.00074 0.00073 2.05540 R3 2.06664 0.00028 0.00001 0.00072 0.00073 2.06737 R4 2.06661 0.00028 0.00001 0.00072 0.00073 2.06734 R5 2.57271 0.00006 -0.00002 0.00013 0.00011 2.57282 R6 2.64470 0.00034 -0.00004 0.00072 0.00068 2.64539 R7 2.63584 0.00044 -0.00004 0.00090 0.00085 2.63669 R8 2.60828 0.00040 -0.00008 0.00079 0.00071 2.60899 R9 2.04593 0.00017 -0.00002 0.00043 0.00041 2.04633 R10 2.65677 0.00021 0.00000 0.00042 0.00042 2.65719 R11 2.04607 0.00022 -0.00004 0.00059 0.00055 2.04662 R12 2.63633 0.00033 0.00001 0.00066 0.00067 2.63700 R13 2.65256 -0.00028 -0.00003 -0.00056 -0.00059 2.65197 R14 2.62638 0.00022 -0.00008 0.00048 0.00039 2.62677 R15 2.04614 0.00017 -0.00002 0.00044 0.00042 2.04656 R16 2.04189 0.00021 -0.00002 0.00055 0.00052 2.04241 R17 2.40901 0.00060 0.00017 0.00065 0.00082 2.40983 R18 2.78638 0.00004 -0.00005 0.00025 0.00019 2.78657 R19 2.05639 0.00040 -0.00008 0.00083 0.00075 2.05714 R20 2.65436 -0.00008 -0.00012 0.00046 0.00034 2.65470 R21 2.65017 0.00014 0.00002 0.00031 0.00033 2.65051 R22 2.62812 0.00009 0.00005 0.00022 0.00027 2.62839 R23 2.78594 0.00004 -0.00027 0.00041 0.00014 2.78608 R24 2.61517 0.00058 -0.00008 0.00107 0.00099 2.61616 R25 2.04172 0.00018 -0.00006 0.00048 0.00042 2.04215 R26 2.63428 0.00025 -0.00003 0.00049 0.00046 2.63474 R27 2.04531 0.00020 -0.00002 0.00050 0.00048 2.04579 R28 2.61459 0.00055 -0.00006 0.00101 0.00094 2.61553 R29 2.04671 0.00018 -0.00002 0.00046 0.00044 2.04715 R30 2.04333 0.00017 -0.00005 0.00047 0.00042 2.04375 R31 2.31390 0.00073 0.00014 0.00061 0.00075 2.31465 R32 2.31889 0.00064 0.00013 0.00055 0.00067 2.31956 A1 1.84713 0.00004 0.00007 0.00023 0.00030 1.84743 A2 1.94260 0.00003 0.00003 0.00011 0.00014 1.94275 A3 1.94246 0.00003 0.00003 0.00014 0.00017 1.94263 A4 1.90890 -0.00001 -0.00003 0.00003 0.00000 1.90890 A5 1.90903 -0.00001 -0.00003 0.00004 0.00001 1.90904 A6 1.91239 -0.00008 -0.00008 -0.00051 -0.00059 1.91180 A7 2.06833 -0.00021 0.00003 -0.00074 -0.00070 2.06762 A8 2.02127 -0.00009 -0.00004 -0.00030 -0.00034 2.02093 A9 2.17640 0.00003 0.00001 0.00007 0.00008 2.17648 A10 2.08540 0.00006 0.00002 0.00023 0.00025 2.08565 A11 2.10284 -0.00006 0.00001 -0.00017 -0.00016 2.10269 A12 2.06947 0.00000 -0.00006 -0.00004 -0.00010 2.06937 A13 2.11079 0.00006 0.00005 0.00021 0.00026 2.11105 A14 2.10680 -0.00009 0.00001 -0.00033 -0.00032 2.10648 A15 2.07791 0.00016 -0.00001 0.00081 0.00080 2.07871 A16 2.09788 -0.00007 0.00000 -0.00048 -0.00048 2.09739 A17 2.06235 0.00020 -0.00006 0.00072 0.00066 2.06301 A18 2.17340 -0.00029 0.00021 -0.00116 -0.00095 2.17244 A19 2.04689 0.00009 -0.00016 0.00043 0.00028 2.04717 A20 2.12104 -0.00011 0.00006 -0.00046 -0.00041 2.12063 A21 2.06625 0.00005 -0.00009 0.00022 0.00013 2.06637 A22 2.09583 0.00006 0.00003 0.00024 0.00027 2.09610 A23 2.08711 -0.00001 -0.00004 0.00001 -0.00003 2.08708 A24 2.11407 -0.00000 -0.00002 -0.00003 -0.00004 2.11403 A25 2.08194 0.00001 0.00005 0.00002 0.00007 2.08201 A26 2.11270 -0.00078 0.00004 -0.00285 -0.00280 2.10990 A27 2.10168 -0.00006 0.00010 -0.00068 -0.00059 2.10109 A28 2.13497 0.00008 0.00004 0.00044 0.00047 2.13543 A29 2.04603 -0.00002 -0.00011 0.00040 0.00028 2.04631 A30 2.16954 -0.00049 -0.00023 -0.00026 -0.00049 2.16906 A31 2.07970 0.00036 0.00025 0.00007 0.00033 2.08003 A32 2.03204 0.00013 -0.00001 0.00021 0.00021 2.03224 A33 2.13542 0.00024 -0.00001 0.00046 0.00045 2.13587 A34 2.12474 -0.00048 -0.00033 -0.00007 -0.00040 2.12434 A35 2.02270 0.00024 0.00034 -0.00036 -0.00002 2.02268 A36 2.08746 -0.00022 0.00003 -0.00058 -0.00055 2.08692 A37 2.07530 0.00014 -0.00006 0.00041 0.00035 2.07565 A38 2.12030 0.00009 0.00003 0.00017 0.00021 2.12051 A39 2.08541 0.00003 -0.00002 0.00021 0.00020 2.08560 A40 2.09226 -0.00000 -0.00002 -0.00003 -0.00005 2.09221 A41 2.10552 -0.00002 0.00003 -0.00018 -0.00015 2.10537 A42 2.10048 0.00000 -0.00000 0.00011 0.00011 2.10058 A43 2.09474 -0.00002 0.00002 -0.00018 -0.00016 2.09458 A44 2.08793 0.00002 -0.00001 0.00007 0.00006 2.08798 A45 2.12517 -0.00017 0.00002 -0.00042 -0.00040 2.12477 A46 2.04761 0.00003 -0.00008 -0.00005 -0.00012 2.04749 A47 2.11036 0.00014 0.00006 0.00047 0.00053 2.11089 A48 2.05002 0.00009 0.00022 -0.00014 0.00008 2.05010 A49 2.06043 -0.00009 -0.00017 0.00053 0.00037 2.06080 A50 2.17245 0.00001 -0.00005 -0.00037 -0.00042 2.17203 D1 -3.14049 0.00000 -0.00002 0.00001 -0.00000 -3.14049 D2 -1.06830 0.00003 0.00001 0.00024 0.00025 -1.06805 D3 1.07043 -0.00003 -0.00004 -0.00024 -0.00029 1.07014 D4 -3.12499 0.00000 0.00003 0.00016 0.00018 -3.12481 D5 0.00035 -0.00000 -0.00001 -0.00008 -0.00009 0.00026 D6 -3.13613 -0.00000 -0.00005 -0.00007 -0.00012 -3.13625 D7 0.01923 -0.00001 -0.00001 -0.00057 -0.00058 0.01865 D8 0.02081 0.00000 -0.00001 0.00015 0.00014 0.02096 D9 -3.10701 -0.00001 0.00003 -0.00035 -0.00032 -3.10733 D10 -3.12877 0.00001 0.00001 0.00049 0.00050 -3.12828 D11 0.00048 0.00001 0.00002 0.00023 0.00025 0.00072 D12 -0.00399 0.00001 -0.00003 0.00024 0.00020 -0.00378 D13 3.12526 -0.00000 -0.00002 -0.00002 -0.00004 3.12522 D14 -0.00482 -0.00001 0.00008 -0.00041 -0.00032 -0.00514 D15 -3.10939 -0.00000 0.00010 -0.00033 -0.00023 -3.10962 D16 3.12268 0.00000 0.00004 0.00010 0.00014 3.12282 D17 0.01811 0.00001 0.00006 0.00018 0.00024 0.01835 D18 -0.02739 0.00000 -0.00011 0.00026 0.00015 -0.02724 D19 -3.13231 0.00001 -0.00008 0.00068 0.00061 -3.13171 D20 3.07676 0.00000 -0.00013 0.00020 0.00008 3.07684 D21 -0.02816 0.00001 -0.00009 0.00063 0.00054 -0.02763 D22 0.04468 0.00001 0.00007 0.00013 0.00020 0.04488 D23 -3.10993 -0.00001 0.00000 -0.00038 -0.00037 -3.11031 D24 -3.13090 -0.00001 0.00005 -0.00030 -0.00026 -3.13116 D25 -0.00233 -0.00002 -0.00002 -0.00081 -0.00083 -0.00316 D26 -0.47408 -0.00002 0.00023 -0.00030 -0.00007 -0.47415 D27 2.70389 -0.00001 0.00026 0.00012 0.00038 2.70426 D28 -0.02934 -0.00001 0.00000 -0.00036 -0.00036 -0.02970 D29 3.12437 -0.00000 -0.00001 -0.00011 -0.00012 3.12425 D30 3.12549 0.00001 0.00007 0.00015 0.00022 3.12571 D31 -0.00399 0.00001 0.00006 0.00041 0.00046 -0.00353 D32 3.13492 -0.00012 -0.00066 -0.00282 -0.00348 3.13144 D33 -0.04208 0.00005 0.00019 0.00250 0.00269 -0.03938 D34 -2.96086 0.00007 -0.00111 0.00340 0.00230 -2.95856 D35 0.24944 0.00004 -0.00147 0.00296 0.00149 0.25092 D36 0.21438 -0.00009 -0.00192 -0.00165 -0.00357 0.21081 D37 -2.85852 -0.00012 -0.00228 -0.00210 -0.00438 -2.86290 D38 -3.05626 -0.00009 -0.00086 -0.00102 -0.00187 -3.05813 D39 0.11401 -0.00011 -0.00080 -0.00203 -0.00283 0.11118 D40 0.01834 -0.00005 -0.00049 -0.00059 -0.00108 0.01726 D41 -3.09457 -0.00007 -0.00044 -0.00160 -0.00204 -3.09661 D42 3.08414 0.00005 0.00052 0.00109 0.00162 3.08575 D43 -0.04748 0.00002 0.00035 0.00055 0.00091 -0.04657 D44 0.00591 0.00004 0.00019 0.00070 0.00090 0.00681 D45 -3.12571 0.00001 0.00003 0.00016 0.00019 -3.12552 D46 -0.03021 0.00002 0.00049 -0.00007 0.00042 -0.02979 D47 3.12744 -0.00000 0.00027 -0.00057 -0.00030 3.12715 D48 3.08426 0.00003 0.00043 0.00089 0.00132 3.08558 D49 -0.04126 0.00001 0.00021 0.00039 0.00060 -0.04066 D50 -2.60467 0.00008 -0.00479 0.00111 -0.00368 -2.60835 D51 0.56136 -0.00019 -0.00518 0.00044 -0.00473 0.55663 D52 0.56386 0.00006 -0.00474 0.00015 -0.00459 0.55927 D53 -2.55330 -0.00021 -0.00512 -0.00052 -0.00564 -2.55893 D54 0.01726 0.00001 -0.00018 0.00065 0.00047 0.01773 D55 -3.12301 -0.00001 -0.00024 0.00015 -0.00009 -3.12310 D56 -3.14082 0.00004 0.00005 0.00116 0.00120 -3.13962 D57 0.00209 0.00002 -0.00001 0.00066 0.00065 0.00274 D58 0.00625 -0.00003 -0.00011 -0.00055 -0.00065 0.00560 D59 3.13728 -0.00001 0.00005 -0.00043 -0.00038 3.13690 D60 -3.13667 -0.00001 -0.00005 -0.00004 -0.00009 -3.13677 D61 -0.00564 0.00001 0.00011 0.00007 0.00018 -0.00546 D62 -0.01814 -0.00000 0.00010 -0.00015 -0.00005 -0.01820 D63 3.11312 0.00002 0.00027 0.00041 0.00068 3.11380 D64 3.13397 -0.00001 -0.00006 -0.00027 -0.00033 3.13364 D65 -0.01795 0.00001 0.00011 0.00029 0.00041 -0.01755 Item Value Threshold Converged? Maximum Force 0.000781 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.022953 0.001800 NO RMS Displacement 0.005596 0.001200 NO Predicted change in Energy=-7.123516D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003069 0.005479 0.016830 2 8 0 0.003936 0.020326 1.437794 3 6 0 1.203884 0.010770 2.080955 4 6 0 1.145238 0.005121 3.479593 5 6 0 2.304746 0.001702 4.229019 6 6 0 3.563873 -0.002396 3.603103 7 6 0 3.607063 -0.036402 2.208746 8 6 0 2.445724 -0.012509 1.445271 9 1 0 2.521344 -0.023952 0.367183 10 1 0 4.575014 -0.069449 1.724129 11 7 0 4.790070 -0.017478 4.285477 12 6 0 4.892357 0.471377 5.458833 13 6 0 6.183296 0.438146 6.170727 14 6 0 6.345788 0.754817 7.529696 15 6 0 7.595323 0.804673 8.138574 16 6 0 8.727095 0.500519 7.401572 17 6 0 8.599756 0.169119 6.053287 18 6 0 7.353057 0.150191 5.452402 19 1 0 7.245779 -0.080553 4.401256 20 1 0 9.480244 -0.066078 5.467648 21 1 0 9.700483 0.521042 7.874946 22 1 0 7.656766 1.067583 9.184959 23 7 0 5.191165 1.021812 8.406741 24 8 0 5.355723 1.804092 9.334769 25 8 0 4.141053 0.429792 8.175585 26 1 0 4.055855 0.949190 5.965771 27 1 0 2.233701 -0.032903 5.309156 28 1 0 0.173412 -0.009147 3.957049 29 1 0 -1.050722 0.017807 -0.275220 30 1 0 0.498150 0.887575 -0.392481 31 1 0 0.471992 -0.899358 -0.373556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421059 0.000000 3 C 2.391104 1.361477 0.000000 4 C 3.648197 2.339176 1.399878 0.000000 5 C 4.802974 3.617320 2.413743 1.380619 0.000000 6 C 5.058112 4.166801 2.808320 2.421799 1.406126 7 C 4.223660 3.685119 2.407037 2.770804 2.403952 8 C 2.835023 2.442019 1.395279 2.414547 2.787351 9 H 2.548779 2.735966 2.161925 3.403176 3.867990 10 H 4.886648 4.580916 3.390911 3.853645 3.381368 11 N 6.418416 5.569363 4.209685 3.732930 2.486040 12 C 7.334689 6.345775 5.022654 4.263296 2.903235 13 C 8.736633 7.794852 6.457820 5.728153 4.359342 14 C 9.864718 8.824388 7.528716 6.634087 5.271781 15 C 11.150650 10.156023 8.841693 7.996811 6.627186 16 C 11.445315 10.577841 9.227542 8.550550 7.180563 17 C 10.510670 9.757716 8.396632 7.888006 6.556152 18 C 9.147621 8.375172 7.014159 6.515369 5.196553 19 H 8.472095 7.825380 6.472761 6.170365 4.944719 20 H 10.938454 10.297941 8.942804 8.569117 7.281935 21 H 12.496988 11.649491 10.296742 9.632108 8.261926 22 H 11.993988 10.939886 9.655228 8.722387 7.371674 23 N 9.919859 8.745086 7.545607 6.456003 5.179324 24 O 10.898424 9.704929 8.548192 7.432871 6.214963 25 O 9.160736 7.917148 6.778426 5.586376 4.373863 26 H 7.263288 6.146820 4.909803 3.942593 2.642049 27 H 5.745723 4.467900 3.388763 2.129202 1.083024 28 H 3.944197 2.525121 2.140560 1.082873 2.148643 29 H 1.087669 2.011649 3.261113 4.349831 5.616725 30 H 1.094005 2.084772 2.717486 4.023730 5.040518 31 H 1.093990 2.084678 2.718202 4.014735 5.035334 6 7 8 9 10 6 C 0.000000 7 C 1.395440 0.000000 8 C 2.430350 1.390026 0.000000 9 H 3.399781 2.137824 1.080797 0.000000 10 H 2.134817 1.082994 2.148227 2.461896 0.000000 11 N 1.403361 2.390121 3.682765 4.527713 2.570886 12 C 2.330893 3.531697 4.725340 5.638435 3.786979 13 C 3.694340 4.749681 6.041728 6.877830 4.755677 14 C 4.871402 6.036485 7.267704 8.156865 6.125330 15 C 6.121637 7.195588 8.484484 9.318068 7.143631 16 C 6.429630 7.312213 8.671583 9.395160 7.056770 17 C 5.602940 6.304738 7.690183 8.325632 5.915833 18 C 4.219135 4.958689 6.337625 7.016781 4.654652 19 H 3.768234 4.248448 5.637642 6.212667 3.781550 20 H 6.203549 6.716813 8.103509 8.628024 6.170513 21 H 7.495372 8.339444 9.708600 10.402093 8.028179 22 H 7.003838 8.141648 9.392781 10.262416 8.151934 23 N 5.174168 6.484160 7.554424 8.535575 6.799102 24 O 6.271054 7.564750 8.603041 9.580868 7.876643 25 O 4.628987 6.008798 6.954632 7.987520 6.485280 26 H 2.594178 3.909992 4.894109 5.886077 4.393026 27 H 2.163540 3.390970 3.869751 4.950345 4.281997 28 H 3.408893 3.853215 3.387099 4.289538 4.935956 29 H 6.027960 5.279014 3.896941 3.629612 5.971090 30 H 5.114235 4.157578 2.824983 2.345482 4.692201 31 H 5.116453 4.152306 2.826703 2.348377 4.682288 11 12 13 14 15 11 N 0.000000 12 C 1.275228 0.000000 13 C 2.388062 1.474592 0.000000 14 C 3.679899 2.545835 1.404806 0.000000 15 C 4.836500 3.820749 2.449609 1.390883 0.000000 16 C 5.047626 4.298872 2.826621 2.398272 1.384410 17 C 4.204007 3.766901 2.434224 2.757389 2.400257 18 C 2.821121 2.481581 1.402587 2.386486 2.775349 19 H 2.459246 2.638502 2.128133 3.360798 3.856598 20 H 4.837109 4.619268 3.408582 3.840667 3.383043 21 H 6.106262 5.381277 3.909199 3.380506 2.140477 22 H 5.779293 4.677760 3.413634 2.134568 1.080657 23 N 4.269170 3.013706 2.514904 1.474330 2.428794 24 O 5.397539 4.124769 3.544269 2.310735 2.728650 25 O 3.969158 2.819030 2.861867 2.320274 3.474750 26 H 2.072898 1.088590 2.197539 2.779827 4.155695 27 H 2.753757 2.710194 4.069826 4.739257 6.119978 28 H 4.628333 4.975409 6.420213 7.172564 8.557582 29 H 7.410538 8.270749 9.698348 10.778139 12.089880 30 H 6.412721 7.329403 8.694744 9.847507 11.097551 31 H 6.413276 7.445489 8.788376 9.984947 11.229512 16 17 18 19 20 16 C 0.000000 17 C 1.394242 0.000000 18 C 2.410389 1.384081 0.000000 19 H 3.396150 2.150534 1.081507 0.000000 20 H 2.151354 1.083305 2.138207 2.475931 0.000000 21 H 1.082583 2.157287 3.393620 4.295812 2.487628 22 H 2.155838 3.391731 3.855624 4.936694 4.292862 23 N 3.712804 4.228986 3.763193 4.634712 5.312059 24 O 4.099111 4.895407 4.668780 5.609256 5.955152 25 O 4.651439 4.944910 4.220294 4.913791 6.007143 26 H 4.907476 4.611205 3.431252 3.699148 5.541019 27 H 6.843019 6.412581 5.124631 5.093867 7.248351 28 H 9.235258 8.685002 7.335446 7.086663 9.428800 29 H 12.440734 11.541431 10.170875 9.524235 11.995367 30 H 11.340750 10.377867 9.038592 8.333528 10.767014 31 H 11.426242 10.416646 9.077026 8.327873 10.768595 21 22 23 24 25 21 H 0.000000 22 H 2.488297 0.000000 23 N 4.568098 2.585906 0.000000 24 O 4.759647 2.420679 1.224859 0.000000 25 O 5.568301 3.712930 1.227459 2.169753 0.000000 26 H 5.974118 4.831538 2.693054 3.710885 2.271633 27 H 7.914730 6.755927 4.410674 5.415453 3.473974 28 H 10.314848 9.191897 6.785313 7.685314 5.807830 29 H 13.500625 12.900286 10.739908 11.686969 9.926751 30 H 12.376091 11.958493 9.973400 10.911252 9.321592 31 H 12.458746 12.118377 10.151606 11.198707 9.397684 26 27 28 29 30 26 H 0.000000 27 H 2.171610 0.000000 28 H 4.475123 2.464457 0.000000 29 H 8.117547 6.478833 4.405830 0.000000 30 H 7.286180 6.030595 4.452862 1.780239 0.000000 31 H 7.513206 6.012286 4.431227 1.780314 1.787224 31 31 H 0.000000 Stoichiometry C14H12N2O3 Framework group C1[X(C14H12N2O3)] Deg. of freedom 87 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 6.549366 -0.236048 0.288962 2 8 0 5.518883 0.709873 0.038467 3 6 0 4.231410 0.269657 -0.008894 4 6 0 3.263974 1.244510 -0.279800 5 6 0 1.927141 0.905550 -0.343774 6 6 0 1.513355 -0.423471 -0.144590 7 6 0 2.491873 -1.391340 0.085595 8 6 0 3.838262 -1.056792 0.172133 9 1 0 4.564482 -1.833025 0.367553 10 1 0 2.178934 -2.420637 0.210062 11 7 0 0.180068 -0.857482 -0.202897 12 6 0 -0.779791 -0.061440 0.063928 13 6 0 -2.177231 -0.525795 -0.013246 14 6 0 -3.296874 0.319971 0.054280 15 6 0 -4.599026 -0.168422 0.074944 16 6 0 -4.818373 -1.532833 -0.007891 17 6 0 -3.729275 -2.399508 -0.089439 18 6 0 -2.437599 -1.902333 -0.081094 19 1 0 -1.585490 -2.567311 -0.118150 20 1 0 -3.891202 -3.468919 -0.150191 21 1 0 -5.830432 -1.917176 -0.009565 22 1 0 -5.419079 0.532244 0.141274 23 7 0 -3.159452 1.787764 0.072965 24 8 0 -4.011495 2.427213 0.677454 25 8 0 -2.218168 2.287636 -0.535941 26 1 0 -0.613054 0.966773 0.380163 27 1 0 1.200416 1.671655 -0.584389 28 1 0 3.588969 2.263417 -0.449563 29 1 0 7.478816 0.328858 0.283862 30 1 0 6.421077 -0.714849 1.264226 31 1 0 6.585203 -1.001017 -0.492288 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9764098 0.1489719 0.1305767 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 585 symmetry adapted basis functions of A symmetry. 585 basis functions, 894 primitive gaussians, 623 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1280.7192161644 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 585 RedAO= T EigKep= 1.06D-06 NBF= 585 NBsUse= 584 1.00D-06 EigRej= 6.21D-07 NBFU= 584 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384976/Gau-120299.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000236 0.000002 0.000218 Ang= 0.04 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -876.029376700 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0039 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 -0.000029191 0.000002159 0.000120191 2 8 -0.000053765 -0.000002152 -0.000046571 3 6 0.000034078 -0.000001926 0.000004877 4 6 -0.000015016 0.000012015 -0.000004596 5 6 -0.000054662 -0.000030154 0.000016357 6 6 -0.000074074 0.000059690 -0.000063804 7 6 -0.000014985 -0.000011434 -0.000019142 8 6 0.000036880 -0.000001570 0.000009609 9 1 -0.000005767 0.000001245 -0.000011878 10 1 0.000009895 0.000007760 0.000000186 11 7 0.000108462 -0.000120845 -0.000191648 12 6 -0.000037906 -0.000021371 0.000412106 13 6 0.000030292 0.000044443 -0.000090752 14 6 0.000121185 0.000017829 -0.000033252 15 6 -0.000155642 0.000022637 0.000119365 16 6 0.000036047 -0.000033522 -0.000144600 17 6 0.000048774 0.000014734 0.000116577 18 6 -0.000084531 0.000006589 -0.000045564 19 1 -0.000004639 0.000000813 -0.000008167 20 1 0.000017987 0.000003342 -0.000001449 21 1 0.000018019 -0.000013201 0.000004928 22 1 0.000018840 0.000002550 -0.000002689 23 7 0.000158582 -0.000130854 -0.000084380 24 8 -0.000000166 0.000156781 0.000133972 25 8 -0.000176221 -0.000037152 -0.000035811 26 1 0.000053216 0.000071868 -0.000046742 27 1 0.000011695 -0.000024172 -0.000015091 28 1 -0.000019109 0.000003501 -0.000011448 29 1 -0.000030362 0.000001466 -0.000018735 30 1 0.000026198 0.000025290 -0.000032175 31 1 0.000025886 -0.000026359 -0.000029674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412106 RMS 0.000075921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000317161 RMS 0.000048320 Search for a local minimum. Step number 6 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 DE= -7.05D-06 DEPred=-7.12D-06 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 1.43D-02 DXNew= 4.1318D-01 4.2772D-02 Trust test= 9.89D-01 RLast= 1.43D-02 DXMaxT set to 2.46D-01 ITU= 1 1 0 -1 1 0 Eigenvalues --- 0.00554 0.01031 0.01436 0.01607 0.01652 Eigenvalues --- 0.01718 0.01932 0.01982 0.02029 0.02063 Eigenvalues --- 0.02096 0.02101 0.02102 0.02118 0.02128 Eigenvalues --- 0.02137 0.02147 0.02155 0.02167 0.02176 Eigenvalues --- 0.02186 0.02187 0.02195 0.02380 0.03255 Eigenvalues --- 0.10063 0.10672 0.11062 0.15786 0.15896 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16001 0.16008 0.16019 0.16068 Eigenvalues --- 0.21502 0.21956 0.22005 0.22178 0.22959 Eigenvalues --- 0.24038 0.24346 0.24467 0.24858 0.24983 Eigenvalues --- 0.24997 0.25009 0.25443 0.29407 0.33624 Eigenvalues --- 0.33912 0.34463 0.34577 0.34773 0.35014 Eigenvalues --- 0.35243 0.35305 0.35311 0.35328 0.35430 Eigenvalues --- 0.35508 0.35598 0.35915 0.38085 0.41090 Eigenvalues --- 0.41699 0.41754 0.42310 0.43765 0.44678 Eigenvalues --- 0.45051 0.45806 0.46125 0.46536 0.47233 Eigenvalues --- 0.47590 0.50804 0.52476 0.55757 0.69034 Eigenvalues --- 0.86397 0.90346 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-2.26714153D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.80920 0.16853 0.02228 Iteration 1 RMS(Cart)= 0.00404372 RMS(Int)= 0.00000400 Iteration 2 RMS(Cart)= 0.00000677 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68541 -0.00004 0.00002 -0.00012 -0.00010 2.68531 R2 2.05540 0.00003 -0.00014 0.00036 0.00022 2.05562 R3 2.06737 0.00004 -0.00014 0.00038 0.00025 2.06762 R4 2.06734 0.00004 -0.00014 0.00039 0.00025 2.06759 R5 2.57282 0.00006 -0.00002 0.00014 0.00012 2.57294 R6 2.64539 -0.00000 -0.00014 0.00023 0.00009 2.64548 R7 2.63669 0.00003 -0.00017 0.00036 0.00019 2.63688 R8 2.60899 0.00003 -0.00015 0.00033 0.00018 2.60918 R9 2.04633 0.00001 -0.00008 0.00018 0.00010 2.04643 R10 2.65719 0.00006 -0.00008 0.00025 0.00017 2.65736 R11 2.04662 -0.00002 -0.00011 0.00017 0.00005 2.04667 R12 2.63700 0.00003 -0.00013 0.00027 0.00014 2.63714 R13 2.65197 0.00018 0.00011 0.00015 0.00026 2.65222 R14 2.62677 0.00000 -0.00009 0.00015 0.00006 2.62683 R15 2.04656 0.00001 -0.00008 0.00017 0.00009 2.04665 R16 2.04241 0.00001 -0.00010 0.00022 0.00012 2.04253 R17 2.40983 0.00032 -0.00013 0.00064 0.00051 2.41034 R18 2.78657 -0.00001 -0.00005 0.00005 0.00000 2.78658 R19 2.05714 -0.00003 -0.00016 0.00022 0.00007 2.05720 R20 2.65470 0.00002 -0.00009 0.00018 0.00010 2.65479 R21 2.65051 -0.00003 -0.00006 0.00002 -0.00004 2.65046 R22 2.62839 -0.00005 -0.00004 -0.00007 -0.00011 2.62828 R23 2.78608 0.00002 -0.00007 0.00019 0.00012 2.78620 R24 2.61616 0.00010 -0.00020 0.00058 0.00037 2.61653 R25 2.04215 -0.00000 -0.00009 0.00017 0.00008 2.04222 R26 2.63474 -0.00006 -0.00009 0.00002 -0.00008 2.63466 R27 2.04579 0.00002 -0.00010 0.00022 0.00013 2.04591 R28 2.61553 0.00008 -0.00019 0.00051 0.00032 2.61586 R29 2.04715 0.00001 -0.00009 0.00020 0.00011 2.04726 R30 2.04375 0.00001 -0.00009 0.00018 0.00009 2.04385 R31 2.31465 0.00020 -0.00012 0.00042 0.00030 2.31495 R32 2.31956 0.00018 -0.00011 0.00037 0.00026 2.31982 A1 1.84743 0.00001 -0.00005 0.00020 0.00015 1.84758 A2 1.94275 0.00002 -0.00002 0.00012 0.00010 1.94284 A3 1.94263 0.00001 -0.00003 0.00011 0.00009 1.94271 A4 1.90890 -0.00001 -0.00000 -0.00002 -0.00003 1.90887 A5 1.90904 -0.00001 -0.00001 -0.00001 -0.00002 1.90902 A6 1.91180 -0.00003 0.00010 -0.00038 -0.00028 1.91152 A7 2.06762 0.00002 0.00014 -0.00023 -0.00009 2.06754 A8 2.02093 -0.00004 0.00006 -0.00025 -0.00019 2.02074 A9 2.17648 0.00004 -0.00001 0.00017 0.00015 2.17664 A10 2.08565 -0.00000 -0.00004 0.00008 0.00003 2.08569 A11 2.10269 0.00000 0.00003 -0.00006 -0.00003 2.10266 A12 2.06937 -0.00002 0.00001 -0.00013 -0.00012 2.06925 A13 2.11105 0.00002 -0.00004 0.00019 0.00015 2.11119 A14 2.10648 0.00001 0.00006 -0.00010 -0.00004 2.10644 A15 2.07871 0.00001 -0.00015 0.00037 0.00021 2.07893 A16 2.09739 -0.00001 0.00009 -0.00028 -0.00019 2.09721 A17 2.06301 -0.00003 -0.00014 0.00018 0.00004 2.06305 A18 2.17244 0.00007 0.00022 -0.00023 -0.00001 2.17243 A19 2.04717 -0.00004 -0.00008 0.00002 -0.00006 2.04711 A20 2.12063 0.00002 0.00009 -0.00013 -0.00004 2.12060 A21 2.06637 -0.00001 -0.00004 0.00003 -0.00001 2.06637 A22 2.09610 -0.00000 -0.00005 0.00008 0.00004 2.09614 A23 2.08708 0.00000 -0.00000 0.00001 0.00001 2.08709 A24 2.11403 -0.00001 0.00001 -0.00005 -0.00005 2.11398 A25 2.08201 0.00000 -0.00000 0.00004 0.00004 2.08205 A26 2.10990 0.00015 0.00054 -0.00059 -0.00004 2.10985 A27 2.10109 -0.00006 0.00013 -0.00056 -0.00043 2.10066 A28 2.13543 0.00004 -0.00008 0.00028 0.00019 2.13562 A29 2.04631 0.00002 -0.00007 0.00021 0.00013 2.04644 A30 2.16906 -0.00002 0.00005 -0.00018 -0.00013 2.16893 A31 2.08003 0.00002 -0.00002 0.00013 0.00011 2.08014 A32 2.03224 0.00000 -0.00004 0.00009 0.00005 2.03229 A33 2.13587 0.00005 -0.00009 0.00040 0.00031 2.13617 A34 2.12434 -0.00004 0.00002 -0.00018 -0.00016 2.12418 A35 2.02268 -0.00001 0.00006 -0.00020 -0.00014 2.02253 A36 2.08692 -0.00006 0.00011 -0.00047 -0.00036 2.08655 A37 2.07565 0.00005 -0.00008 0.00040 0.00033 2.07598 A38 2.12051 0.00001 -0.00003 0.00007 0.00004 2.12055 A39 2.08560 0.00002 -0.00004 0.00018 0.00014 2.08574 A40 2.09221 -0.00000 0.00001 -0.00002 -0.00001 2.09220 A41 2.10537 -0.00002 0.00003 -0.00016 -0.00013 2.10525 A42 2.10058 0.00002 -0.00002 0.00012 0.00010 2.10069 A43 2.09458 -0.00002 0.00003 -0.00018 -0.00014 2.09443 A44 2.08798 0.00000 -0.00001 0.00005 0.00004 2.08802 A45 2.12477 -0.00003 0.00008 -0.00031 -0.00023 2.12454 A46 2.04749 0.00001 0.00001 0.00003 0.00005 2.04753 A47 2.11089 0.00002 -0.00009 0.00028 0.00019 2.11108 A48 2.05010 0.00000 0.00002 -0.00006 -0.00004 2.05006 A49 2.06080 0.00003 -0.00010 0.00035 0.00025 2.06105 A50 2.17203 -0.00004 0.00007 -0.00027 -0.00020 2.17183 D1 -3.14049 -0.00000 -0.00000 -0.00002 -0.00002 -3.14051 D2 -1.06805 0.00001 -0.00005 0.00014 0.00009 -1.06796 D3 1.07014 -0.00001 0.00005 -0.00018 -0.00014 1.07001 D4 -3.12481 0.00000 -0.00003 0.00015 0.00012 -3.12470 D5 0.00026 -0.00000 0.00002 -0.00011 -0.00010 0.00016 D6 -3.13625 -0.00000 0.00002 -0.00017 -0.00016 -3.13640 D7 0.01865 0.00000 0.00011 -0.00012 -0.00001 0.01864 D8 0.02096 -0.00000 -0.00003 0.00007 0.00004 0.02100 D9 -3.10733 0.00001 0.00007 0.00012 0.00019 -3.10714 D10 -3.12828 0.00000 -0.00009 0.00028 0.00018 -3.12810 D11 0.00072 0.00000 -0.00004 0.00020 0.00016 0.00088 D12 -0.00378 -0.00000 -0.00004 0.00001 -0.00004 -0.00382 D13 3.12522 -0.00000 0.00000 -0.00007 -0.00006 3.12516 D14 -0.00514 0.00001 0.00008 0.00017 0.00025 -0.00490 D15 -3.10962 0.00002 0.00006 0.00052 0.00058 -3.10904 D16 3.12282 0.00000 -0.00002 0.00012 0.00009 3.12292 D17 0.01835 0.00001 -0.00004 0.00047 0.00043 0.01878 D18 -0.02724 -0.00001 -0.00005 -0.00048 -0.00053 -0.02777 D19 -3.13171 0.00001 -0.00013 0.00052 0.00039 -3.13132 D20 3.07684 -0.00002 -0.00004 -0.00082 -0.00086 3.07598 D21 -0.02763 -0.00000 -0.00012 0.00017 0.00005 -0.02757 D22 0.04488 0.00001 -0.00003 0.00056 0.00054 0.04541 D23 -3.11031 0.00000 0.00007 0.00003 0.00010 -3.11021 D24 -3.13116 -0.00000 0.00006 -0.00037 -0.00031 -3.13147 D25 -0.00316 -0.00001 0.00015 -0.00090 -0.00075 -0.00391 D26 -0.47415 -0.00009 0.00005 -0.00507 -0.00502 -0.47917 D27 2.70426 -0.00007 -0.00003 -0.00408 -0.00411 2.70015 D28 -0.02970 -0.00000 0.00007 -0.00033 -0.00026 -0.02996 D29 3.12425 -0.00000 0.00002 -0.00026 -0.00023 3.12401 D30 3.12571 0.00000 -0.00003 0.00022 0.00019 3.12589 D31 -0.00353 0.00000 -0.00008 0.00029 0.00021 -0.00332 D32 3.13144 0.00003 0.00055 0.00103 0.00158 3.13302 D33 -0.03938 -0.00007 -0.00048 -0.00224 -0.00272 -0.04211 D34 -2.95856 -0.00004 -0.00063 -0.00085 -0.00148 -2.96004 D35 0.25092 -0.00005 -0.00053 -0.00142 -0.00195 0.24897 D36 0.21081 0.00005 0.00036 0.00226 0.00261 0.21342 D37 -2.86290 0.00005 0.00045 0.00169 0.00214 -2.86076 D38 -3.05813 -0.00002 0.00021 -0.00140 -0.00119 -3.05932 D39 0.11118 -0.00002 0.00040 -0.00179 -0.00138 0.10980 D40 0.01726 -0.00001 0.00012 -0.00085 -0.00073 0.01654 D41 -3.09661 -0.00001 0.00031 -0.00124 -0.00092 -3.09753 D42 3.08575 0.00002 -0.00022 0.00122 0.00100 3.08676 D43 -0.04657 0.00001 -0.00011 0.00080 0.00069 -0.04589 D44 0.00681 0.00001 -0.00014 0.00071 0.00057 0.00738 D45 -3.12552 0.00000 -0.00003 0.00029 0.00026 -3.12527 D46 -0.02979 0.00001 0.00000 0.00034 0.00034 -0.02945 D47 3.12715 0.00000 0.00010 -0.00007 0.00003 3.12718 D48 3.08558 0.00001 -0.00018 0.00070 0.00053 3.08611 D49 -0.04066 0.00000 -0.00008 0.00030 0.00022 -0.04044 D50 -2.60835 0.00004 -0.00011 0.00069 0.00058 -2.60777 D51 0.55663 -0.00005 0.00002 -0.00022 -0.00019 0.55644 D52 0.55927 0.00004 0.00007 0.00032 0.00039 0.55966 D53 -2.55893 -0.00005 0.00021 -0.00059 -0.00038 -2.55932 D54 0.01773 0.00000 -0.00012 0.00035 0.00023 0.01796 D55 -3.12310 0.00000 -0.00002 0.00015 0.00012 -3.12297 D56 -3.13962 0.00001 -0.00022 0.00077 0.00055 -3.13907 D57 0.00274 0.00001 -0.00013 0.00057 0.00044 0.00318 D58 0.00560 -0.00001 0.00011 -0.00049 -0.00038 0.00522 D59 3.13690 -0.00000 0.00008 -0.00039 -0.00031 3.13660 D60 -3.13677 -0.00001 0.00001 -0.00028 -0.00028 -3.13704 D61 -0.00546 -0.00000 -0.00002 -0.00019 -0.00020 -0.00566 D62 -0.01820 0.00000 0.00003 -0.00006 -0.00004 -0.01823 D63 3.11380 0.00000 -0.00008 0.00037 0.00029 3.11409 D64 3.13364 -0.00000 0.00005 -0.00016 -0.00011 3.13353 D65 -0.01755 0.00000 -0.00006 0.00028 0.00022 -0.01733 Item Value Threshold Converged? Maximum Force 0.000317 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.019592 0.001800 NO RMS Displacement 0.004045 0.001200 NO Predicted change in Energy=-1.133397D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002628 0.007898 0.016473 2 8 0 0.003902 0.018504 1.437422 3 6 0 1.203774 0.009201 2.080862 4 6 0 1.144550 -0.000888 3.479499 5 6 0 2.303851 -0.004645 4.229424 6 6 0 3.563287 -0.004346 3.603912 7 6 0 3.607102 -0.034309 2.209406 8 6 0 2.445983 -0.010032 1.445547 9 1 0 2.521991 -0.018059 0.367393 10 1 0 4.575355 -0.064062 1.725072 11 7 0 4.789377 -0.019872 4.286746 12 6 0 4.891639 0.469876 5.460027 13 6 0 6.183052 0.437703 6.171111 14 6 0 6.346343 0.756838 7.529460 15 6 0 7.595874 0.806376 8.138235 16 6 0 8.727198 0.499648 7.401238 17 6 0 8.599227 0.166433 6.053503 18 6 0 7.352266 0.147704 5.452761 19 1 0 7.244400 -0.084720 4.401995 20 1 0 9.479486 -0.070440 5.468090 21 1 0 9.700816 0.519708 7.874311 22 1 0 7.657973 1.071232 9.184133 23 7 0 5.192128 1.027257 8.406098 24 8 0 5.357783 1.811732 9.332289 25 8 0 4.140834 0.436528 8.176291 26 1 0 4.056083 0.950945 5.965520 27 1 0 2.232683 -0.043270 5.309446 28 1 0 0.172448 -0.018440 3.956401 29 1 0 -1.050280 0.019177 -0.276064 30 1 0 0.497238 0.892148 -0.390184 31 1 0 0.474362 -0.894916 -0.376603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421004 0.000000 3 C 2.391048 1.361541 0.000000 4 C 3.648102 2.339131 1.399927 0.000000 5 C 4.803016 3.617399 2.413852 1.380717 0.000000 6 C 5.058224 4.166944 2.808410 2.421937 1.406216 7 C 4.223848 3.685349 2.407157 2.770996 2.404125 8 C 2.835184 2.442261 1.395377 2.414699 2.787508 9 H 2.549023 2.736251 2.162039 3.403358 3.868210 10 H 4.886965 4.581238 3.391094 3.853885 3.381574 11 N 6.418670 5.569640 4.209908 3.733198 2.486234 12 C 7.334819 6.346263 5.023080 4.264362 2.904514 13 C 8.736529 7.795218 6.458093 5.729191 4.360507 14 C 9.864853 8.825226 7.529422 6.635885 5.273693 15 C 11.150688 10.156755 8.842296 7.998442 6.628882 16 C 11.444932 10.578020 9.227614 8.551440 7.181512 17 C 10.510128 9.757546 8.396388 7.888327 6.556546 18 C 9.146981 8.374849 7.013761 6.515488 5.196755 19 H 8.471175 7.824587 6.471912 6.169781 4.944211 20 H 10.937859 10.297616 8.942431 8.569159 7.282058 21 H 12.496576 11.649673 10.296815 9.633020 8.262884 22 H 11.994228 10.940958 9.656141 8.724504 7.373824 23 N 9.920202 8.746297 7.546656 6.458432 5.181850 24 O 10.898269 9.706113 8.549158 7.435863 6.218115 25 O 9.161585 7.918415 6.779616 5.588282 4.375717 26 H 7.263171 6.147625 4.910512 3.945036 2.645279 27 H 5.745851 4.468092 3.388976 2.129444 1.083053 28 H 3.943904 2.524881 2.140571 1.082925 2.148862 29 H 1.087786 2.011799 3.261281 4.349935 5.616955 30 H 1.094136 2.084893 2.717509 4.023801 5.040721 31 H 1.094121 2.084792 2.718199 4.014719 5.035385 6 7 8 9 10 6 C 0.000000 7 C 1.395517 0.000000 8 C 2.430420 1.390060 0.000000 9 H 3.399933 2.137929 1.080860 0.000000 10 H 2.134921 1.083041 2.148321 2.462055 0.000000 11 N 1.403496 2.390257 3.682935 4.527955 2.570979 12 C 2.331216 3.531399 4.725209 5.638106 3.786161 13 C 3.694467 4.749044 6.041283 6.877080 4.754336 14 C 4.871830 6.035920 7.267386 8.156061 6.123821 15 C 6.122019 7.195003 8.484102 9.317187 7.142118 16 C 6.429594 7.311335 8.670854 9.394020 7.055100 17 C 5.602710 6.303863 7.689396 8.324583 5.914388 18 C 4.218735 4.957695 6.336739 7.015697 4.653144 19 H 3.767491 4.247344 5.636575 6.211571 3.780231 20 H 6.203301 6.716043 8.102757 8.627085 6.169338 21 H 7.495345 8.338551 9.707844 10.400892 8.026473 22 H 7.004441 8.141167 9.392534 10.261568 8.150400 23 N 5.174777 6.483689 7.554241 8.534817 6.797609 24 O 6.271575 7.563611 8.602215 9.579103 7.874042 25 O 4.629749 6.009183 6.955203 7.987878 6.485185 26 H 2.594730 3.909055 4.893471 5.884848 4.391046 27 H 2.163531 3.391070 3.869925 4.950578 4.282088 28 H 3.409140 3.853452 3.387243 4.289677 4.936244 29 H 6.028247 5.279358 3.897262 3.629950 5.971536 30 H 5.114407 4.157817 2.825145 2.345639 4.692514 31 H 5.116549 4.152366 2.826754 2.348445 4.682468 11 12 13 14 15 11 N 0.000000 12 C 1.275499 0.000000 13 C 2.387998 1.474592 0.000000 14 C 3.680029 2.545793 1.404857 0.000000 15 C 4.836639 3.820853 2.449809 1.390824 0.000000 16 C 5.047415 4.298919 2.826612 2.398137 1.384608 17 C 4.203700 3.767028 2.434198 2.757265 2.400490 18 C 2.820651 2.481639 1.402564 2.386546 2.775781 19 H 2.458582 2.638653 2.128181 3.360916 3.857081 20 H 4.836864 4.619562 3.408655 3.840602 3.383264 21 H 6.106063 5.381397 3.909256 3.380480 2.140704 22 H 5.779598 4.677948 3.413950 2.134751 1.080698 23 N 4.269396 3.013354 2.514890 1.474393 2.428690 24 O 5.397718 4.124594 3.544301 2.310897 2.728655 25 O 3.969567 2.818317 2.862063 2.320616 3.474988 26 H 2.073279 1.088625 2.197653 2.780085 4.155925 27 H 2.753751 2.712203 4.071759 4.742450 6.122726 28 H 4.628732 4.976958 6.421866 7.175290 8.560100 29 H 7.410962 8.271171 9.698572 10.778700 12.090330 30 H 6.413105 7.328986 8.693997 9.846374 11.096482 31 H 6.413415 7.445888 8.788491 9.985704 11.229996 16 17 18 19 20 16 C 0.000000 17 C 1.394202 0.000000 18 C 2.410574 1.384252 0.000000 19 H 3.396415 2.150840 1.081557 0.000000 20 H 2.151279 1.083362 2.138431 2.476363 0.000000 21 H 1.082650 2.157230 3.393814 4.296078 2.487400 22 H 2.156076 3.391971 3.856099 4.937217 4.293053 23 N 3.712794 4.228953 3.763244 4.634776 5.312087 24 O 4.099204 4.895345 4.668799 5.609246 5.955085 25 O 4.651820 4.945346 4.220703 4.914176 6.007710 26 H 4.907573 4.611221 3.431172 3.698996 5.541116 27 H 6.844640 6.413305 5.125148 5.093377 7.248591 28 H 9.236833 8.685771 7.335972 7.086286 9.429150 29 H 12.440695 11.541147 10.170484 9.523484 11.994970 30 H 11.339866 10.377379 9.038010 8.333274 10.766928 31 H 11.425802 10.415669 9.076019 8.326154 10.767194 21 22 23 24 25 21 H 0.000000 22 H 2.488578 0.000000 23 N 4.568224 2.586052 0.000000 24 O 4.759933 2.420984 1.225019 0.000000 25 O 5.568798 3.713336 1.227596 2.169904 0.000000 26 H 5.974316 4.831930 2.693110 3.710863 2.271412 27 H 7.916344 6.759371 4.415156 5.421305 3.477075 28 H 10.316464 9.195089 6.788997 7.690085 5.810555 29 H 13.500563 12.901001 10.740755 11.687470 9.927947 30 H 12.375235 11.957247 9.971701 10.908575 9.320293 31 H 12.458178 12.119311 10.153222 11.199836 9.400413 26 27 28 29 30 26 H 0.000000 27 H 2.178001 0.000000 28 H 4.478715 2.464937 0.000000 29 H 8.117913 6.479171 4.405705 0.000000 30 H 7.284491 6.030966 4.452803 1.780425 0.000000 31 H 7.513885 6.012333 4.431059 1.780507 1.787262 31 31 H 0.000000 Stoichiometry C14H12N2O3 Framework group C1[X(C14H12N2O3)] Deg. of freedom 87 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 6.549066 -0.235960 0.293315 2 8 0 5.519379 0.709277 0.037333 3 6 0 4.231746 0.269302 -0.009752 4 6 0 3.265191 1.243497 -0.286362 5 6 0 1.928188 0.904898 -0.350810 6 6 0 1.513440 -0.423077 -0.146093 7 6 0 2.491200 -1.390537 0.089435 8 6 0 3.837656 -1.056250 0.176480 9 1 0 4.563290 -1.831993 0.376320 10 1 0 2.177512 -2.419140 0.218092 11 7 0 0.179949 -0.856839 -0.204862 12 6 0 -0.779993 -0.060384 0.061727 13 6 0 -2.177249 -0.525508 -0.014147 14 6 0 -3.297231 0.319784 0.054742 15 6 0 -4.599286 -0.168704 0.075246 16 6 0 -4.818081 -1.533333 -0.008767 17 6 0 -3.728762 -2.399601 -0.091004 18 6 0 -2.437027 -1.902102 -0.082653 19 1 0 -1.584629 -2.566744 -0.120514 20 1 0 -3.890532 -3.469057 -0.152375 21 1 0 -5.830041 -1.918124 -0.010715 22 1 0 -5.419630 0.531584 0.142637 23 7 0 -3.160102 1.787640 0.075377 24 8 0 -4.011946 2.426104 0.681509 25 8 0 -2.218911 2.288851 -0.532850 26 1 0 -0.613246 0.967096 0.380451 27 1 0 1.202067 1.670045 -0.596375 28 1 0 3.591126 2.261465 -0.460238 29 1 0 7.478964 0.328423 0.286956 30 1 0 6.419311 -0.710596 1.270566 31 1 0 6.585561 -1.004581 -0.484495 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9761715 0.1489505 0.1305738 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 585 symmetry adapted basis functions of A symmetry. 585 basis functions, 894 primitive gaussians, 623 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1280.6494515685 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 585 RedAO= T EigKep= 1.06D-06 NBF= 585 NBsUse= 584 1.00D-06 EigRej= 6.21D-07 NBFU= 584 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384976/Gau-120299.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000004 0.000006 -0.000005 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) = -876.029377466 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0039 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 -0.000013239 0.000001022 0.000006895 2 8 -0.000011460 0.000004083 -0.000065005 3 6 0.000053889 -0.000011683 0.000070896 4 6 0.000031298 0.000004192 -0.000038531 5 6 0.000006586 -0.000002873 -0.000006306 6 6 -0.000047960 -0.000009976 -0.000053027 7 6 -0.000032847 0.000022857 0.000005829 8 6 -0.000010083 0.000005046 0.000016894 9 1 -0.000004736 0.000000611 0.000030835 10 1 -0.000024675 -0.000006301 0.000007263 11 7 -0.000024225 -0.000051739 0.000112047 12 6 0.000023628 0.000165101 -0.000077621 13 6 0.000014177 -0.000036078 0.000005991 14 6 0.000024865 0.000000910 0.000032331 15 6 -0.000000668 0.000001700 -0.000015954 16 6 -0.000011944 0.000001945 -0.000036981 17 6 -0.000017555 0.000007607 0.000036793 18 6 0.000006410 -0.000010922 0.000025829 19 1 0.000011620 0.000006867 0.000032021 20 1 -0.000020646 0.000008043 0.000010620 21 1 -0.000024310 -0.000007689 -0.000009459 22 1 0.000003438 -0.000012563 -0.000036870 23 7 -0.000026245 -0.000015399 -0.000001872 24 8 0.000009441 -0.000001296 -0.000008282 25 8 0.000032247 0.000007481 0.000002960 26 1 0.000000415 -0.000078356 -0.000042045 27 1 0.000023786 0.000006856 -0.000018940 28 1 0.000022318 -0.000000756 -0.000013094 29 1 0.000042221 0.000000381 0.000011281 30 1 -0.000017675 -0.000025494 0.000007619 31 1 -0.000018070 0.000026425 0.000007884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165101 RMS 0.000032986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080068 RMS 0.000024439 Search for a local minimum. Step number 7 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 DE= -7.66D-07 DEPred=-1.13D-06 R= 6.76D-01 TightC=F SS= 1.41D+00 RLast= 9.15D-03 DXNew= 4.1318D-01 2.7440D-02 Trust test= 6.76D-01 RLast= 9.15D-03 DXMaxT set to 2.46D-01 ITU= 1 1 1 0 -1 1 0 Eigenvalues --- 0.00529 0.00994 0.01358 0.01436 0.01652 Eigenvalues --- 0.01711 0.01943 0.02009 0.02063 0.02080 Eigenvalues --- 0.02096 0.02100 0.02118 0.02126 0.02136 Eigenvalues --- 0.02140 0.02146 0.02166 0.02174 0.02184 Eigenvalues --- 0.02186 0.02195 0.02227 0.02922 0.03249 Eigenvalues --- 0.10077 0.10671 0.11045 0.15595 0.15836 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16010 0.16026 0.16208 Eigenvalues --- 0.21667 0.21992 0.22018 0.22241 0.22967 Eigenvalues --- 0.24056 0.24305 0.24635 0.24887 0.24992 Eigenvalues --- 0.25002 0.25302 0.25688 0.29567 0.33805 Eigenvalues --- 0.33912 0.34479 0.34604 0.34968 0.35073 Eigenvalues --- 0.35249 0.35306 0.35323 0.35357 0.35425 Eigenvalues --- 0.35508 0.35606 0.36493 0.38071 0.41119 Eigenvalues --- 0.41699 0.41789 0.42163 0.43812 0.44859 Eigenvalues --- 0.45011 0.45567 0.45985 0.46608 0.47363 Eigenvalues --- 0.47971 0.51914 0.52877 0.55925 0.69583 Eigenvalues --- 0.85988 0.90298 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-5.07361850D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04125 0.23158 -0.21518 -0.05764 Iteration 1 RMS(Cart)= 0.00108139 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68531 -0.00003 -0.00001 -0.00003 -0.00004 2.68527 R2 2.05562 -0.00004 0.00021 -0.00028 -0.00007 2.05555 R3 2.06762 -0.00003 0.00020 -0.00025 -0.00005 2.06757 R4 2.06759 -0.00003 0.00020 -0.00025 -0.00005 2.06754 R5 2.57294 0.00003 0.00004 0.00001 0.00005 2.57299 R6 2.64548 -0.00006 0.00021 -0.00030 -0.00010 2.64538 R7 2.63688 -0.00006 0.00026 -0.00033 -0.00007 2.63681 R8 2.60918 -0.00004 0.00024 -0.00027 -0.00004 2.60914 R9 2.04643 -0.00003 0.00012 -0.00017 -0.00004 2.04639 R10 2.65736 -0.00007 0.00012 -0.00022 -0.00010 2.65727 R11 2.04667 -0.00002 0.00017 -0.00021 -0.00004 2.04663 R12 2.63714 -0.00004 0.00018 -0.00024 -0.00006 2.63708 R13 2.65222 0.00001 -0.00014 0.00021 0.00007 2.65230 R14 2.62683 -0.00004 0.00015 -0.00019 -0.00005 2.62679 R15 2.04665 -0.00002 0.00013 -0.00017 -0.00004 2.04661 R16 2.04253 -0.00003 0.00016 -0.00021 -0.00005 2.04248 R17 2.41034 -0.00006 0.00017 -0.00021 -0.00004 2.41031 R18 2.78658 0.00002 0.00008 -0.00005 0.00003 2.78660 R19 2.05720 -0.00005 0.00024 -0.00031 -0.00007 2.05713 R20 2.65479 0.00000 0.00015 -0.00018 -0.00003 2.65476 R21 2.65046 -0.00003 0.00008 -0.00016 -0.00008 2.65038 R22 2.62828 -0.00004 0.00005 -0.00015 -0.00010 2.62818 R23 2.78620 -0.00002 0.00016 -0.00015 0.00001 2.78621 R24 2.61653 -0.00005 0.00032 -0.00034 -0.00002 2.61651 R25 2.04222 -0.00004 0.00014 -0.00020 -0.00006 2.04216 R26 2.63466 -0.00008 0.00014 -0.00026 -0.00013 2.63453 R27 2.04591 -0.00003 0.00015 -0.00019 -0.00004 2.04587 R28 2.61586 -0.00005 0.00030 -0.00033 -0.00003 2.61583 R29 2.04726 -0.00002 0.00013 -0.00017 -0.00004 2.04722 R30 2.04385 -0.00003 0.00014 -0.00019 -0.00005 2.04379 R31 2.31495 -0.00001 0.00015 -0.00016 -0.00001 2.31494 R32 2.31982 -0.00003 0.00014 -0.00017 -0.00003 2.31979 A1 1.84758 -0.00000 0.00006 -0.00007 -0.00001 1.84757 A2 1.94284 0.00001 0.00003 0.00000 0.00003 1.94287 A3 1.94271 0.00001 0.00004 -0.00001 0.00003 1.94274 A4 1.90887 -0.00000 0.00001 -0.00003 -0.00002 1.90885 A5 1.90902 -0.00000 0.00001 -0.00003 -0.00002 1.90900 A6 1.91152 -0.00000 -0.00014 0.00013 -0.00001 1.91151 A7 2.06754 0.00003 -0.00021 0.00028 0.00007 2.06760 A8 2.02074 0.00001 -0.00008 0.00010 0.00002 2.02076 A9 2.17664 -0.00001 0.00002 -0.00003 -0.00001 2.17663 A10 2.08569 -0.00000 0.00006 -0.00007 -0.00001 2.08568 A11 2.10266 0.00001 -0.00005 0.00006 0.00001 2.10267 A12 2.06925 -0.00001 -0.00000 -0.00001 -0.00002 2.06923 A13 2.11119 -0.00000 0.00005 -0.00005 0.00001 2.11120 A14 2.10644 -0.00000 -0.00009 0.00009 -0.00001 2.10643 A15 2.07893 0.00002 0.00023 -0.00012 0.00011 2.07904 A16 2.09721 -0.00002 -0.00014 0.00004 -0.00010 2.09710 A17 2.06305 0.00000 0.00021 -0.00020 0.00001 2.06306 A18 2.17243 -0.00007 -0.00035 0.00016 -0.00020 2.17224 A19 2.04711 0.00007 0.00014 0.00005 0.00019 2.04730 A20 2.12060 -0.00000 -0.00014 0.00012 -0.00002 2.12058 A21 2.06637 0.00001 0.00007 -0.00003 0.00004 2.06641 A22 2.09614 -0.00000 0.00006 -0.00008 -0.00002 2.09612 A23 2.08709 0.00000 0.00001 0.00001 0.00001 2.08710 A24 2.11398 -0.00000 -0.00001 -0.00001 -0.00001 2.11397 A25 2.08205 0.00000 -0.00000 0.00000 -0.00000 2.08205 A26 2.10985 -0.00008 -0.00079 0.00063 -0.00015 2.10970 A27 2.10066 0.00004 -0.00022 0.00032 0.00010 2.10076 A28 2.13562 -0.00007 0.00012 -0.00033 -0.00021 2.13541 A29 2.04644 0.00003 0.00013 0.00003 0.00016 2.04660 A30 2.16893 0.00002 -0.00004 0.00001 -0.00003 2.16889 A31 2.08014 -0.00000 -0.00002 0.00008 0.00007 2.08020 A32 2.03229 -0.00002 0.00006 -0.00009 -0.00003 2.03226 A33 2.13617 -0.00001 0.00014 -0.00009 0.00005 2.13623 A34 2.12418 0.00001 0.00003 -0.00009 -0.00007 2.12411 A35 2.02253 -0.00000 -0.00016 0.00017 0.00001 2.02254 A36 2.08655 0.00001 -0.00018 0.00013 -0.00005 2.08650 A37 2.07598 0.00000 0.00014 -0.00006 0.00008 2.07606 A38 2.12055 -0.00001 0.00004 -0.00007 -0.00003 2.12052 A39 2.08574 0.00000 0.00007 -0.00005 0.00001 2.08575 A40 2.09220 -0.00000 -0.00001 0.00001 0.00000 2.09220 A41 2.10525 0.00000 -0.00006 0.00004 -0.00002 2.10523 A42 2.10069 0.00001 0.00003 -0.00001 0.00003 2.10071 A43 2.09443 -0.00000 -0.00006 0.00004 -0.00002 2.09441 A44 2.08802 -0.00001 0.00002 -0.00003 -0.00001 2.08801 A45 2.12454 0.00001 -0.00013 0.00011 -0.00002 2.12453 A46 2.04753 0.00000 0.00000 0.00005 0.00005 2.04758 A47 2.11108 -0.00002 0.00013 -0.00016 -0.00004 2.11104 A48 2.05006 -0.00001 -0.00008 0.00003 -0.00005 2.05001 A49 2.06105 -0.00001 0.00018 -0.00022 -0.00003 2.06102 A50 2.17183 0.00001 -0.00010 0.00018 0.00008 2.17191 D1 -3.14051 0.00000 0.00000 0.00001 0.00001 -3.14050 D2 -1.06796 -0.00000 0.00007 -0.00007 -0.00000 -1.06796 D3 1.07001 0.00000 -0.00007 0.00009 0.00003 1.07003 D4 -3.12470 -0.00000 0.00004 -0.00010 -0.00006 -3.12476 D5 0.00016 0.00000 -0.00002 0.00006 0.00004 0.00020 D6 -3.13640 0.00000 -0.00002 0.00008 0.00007 -3.13634 D7 0.01864 0.00000 -0.00016 0.00022 0.00007 0.01871 D8 0.02100 -0.00000 0.00004 -0.00007 -0.00003 0.02097 D9 -3.10714 -0.00000 -0.00009 0.00007 -0.00003 -3.10717 D10 -3.12810 -0.00000 0.00014 -0.00017 -0.00003 -3.12813 D11 0.00088 -0.00000 0.00006 -0.00012 -0.00005 0.00083 D12 -0.00382 0.00000 0.00007 0.00000 0.00007 -0.00375 D13 3.12516 0.00000 -0.00000 0.00006 0.00005 3.12521 D14 -0.00490 -0.00000 -0.00011 0.00007 -0.00005 -0.00494 D15 -3.10904 -0.00000 -0.00008 0.00005 -0.00003 -3.10907 D16 3.12292 -0.00000 0.00003 -0.00007 -0.00005 3.12287 D17 0.01878 -0.00000 0.00006 -0.00009 -0.00003 0.01875 D18 -0.02777 0.00000 0.00007 0.00001 0.00007 -0.02770 D19 -3.13132 -0.00001 0.00022 -0.00030 -0.00008 -3.13140 D20 3.07598 0.00001 0.00004 0.00002 0.00007 3.07604 D21 -0.02757 -0.00000 0.00019 -0.00028 -0.00009 -0.02766 D22 0.04541 -0.00000 0.00005 -0.00008 -0.00003 0.04538 D23 -3.11021 -0.00000 -0.00010 0.00010 -0.00000 -3.11021 D24 -3.13147 0.00000 -0.00010 0.00021 0.00011 -3.13136 D25 -0.00391 0.00001 -0.00025 0.00038 0.00013 -0.00377 D26 -0.47917 -0.00001 -0.00033 -0.00094 -0.00126 -0.48043 D27 2.70015 -0.00002 -0.00018 -0.00124 -0.00142 2.69874 D28 -0.02996 -0.00000 -0.00011 0.00007 -0.00004 -0.03000 D29 3.12401 0.00000 -0.00004 0.00002 -0.00002 3.12399 D30 3.12589 -0.00000 0.00004 -0.00011 -0.00007 3.12583 D31 -0.00332 -0.00000 0.00011 -0.00016 -0.00005 -0.00337 D32 3.13302 -0.00004 -0.00059 -0.00050 -0.00110 3.13192 D33 -0.04211 0.00004 0.00054 0.00034 0.00088 -0.04122 D34 -2.96004 0.00004 0.00105 0.00063 0.00169 -2.95835 D35 0.24897 0.00004 0.00097 0.00062 0.00160 0.25057 D36 0.21342 -0.00003 -0.00002 -0.00016 -0.00019 0.21323 D37 -2.86076 -0.00003 -0.00010 -0.00018 -0.00028 -2.86104 D38 -3.05932 0.00001 -0.00018 0.00017 -0.00002 -3.05934 D39 0.10980 0.00001 -0.00048 0.00055 0.00007 0.10987 D40 0.01654 0.00001 -0.00011 0.00018 0.00008 0.01661 D41 -3.09753 0.00001 -0.00040 0.00057 0.00017 -3.09736 D42 3.08676 -0.00000 0.00025 -0.00027 -0.00002 3.08674 D43 -0.04589 0.00000 0.00012 -0.00002 0.00010 -0.04579 D44 0.00738 -0.00001 0.00018 -0.00028 -0.00010 0.00728 D45 -3.12527 -0.00000 0.00005 -0.00003 0.00002 -3.12525 D46 -0.02945 -0.00000 -0.00009 0.00006 -0.00002 -0.02947 D47 3.12718 0.00000 -0.00020 0.00022 0.00002 3.12720 D48 3.08611 -0.00000 0.00019 -0.00030 -0.00011 3.08600 D49 -0.04044 -0.00000 0.00008 -0.00015 -0.00007 -0.04051 D50 -2.60777 -0.00000 0.00113 -0.00029 0.00084 -2.60692 D51 0.55644 0.00001 0.00098 -0.00018 0.00079 0.55723 D52 0.55966 0.00000 0.00085 0.00008 0.00093 0.56059 D53 -2.55932 0.00001 0.00070 0.00018 0.00088 -2.55844 D54 0.01796 -0.00000 0.00022 -0.00023 -0.00001 0.01795 D55 -3.12297 0.00000 0.00009 0.00003 0.00012 -3.12286 D56 -3.13907 -0.00000 0.00033 -0.00038 -0.00005 -3.13912 D57 0.00318 -0.00000 0.00020 -0.00013 0.00007 0.00326 D58 0.00522 0.00000 -0.00015 0.00013 -0.00002 0.00520 D59 3.13660 -0.00000 -0.00014 0.00008 -0.00006 3.13654 D60 -3.13704 -0.00000 -0.00002 -0.00013 -0.00014 -3.13718 D61 -0.00566 -0.00001 -0.00001 -0.00018 -0.00018 -0.00585 D62 -0.01823 0.00000 -0.00006 0.00013 0.00007 -0.01816 D63 3.11409 -0.00000 0.00008 -0.00013 -0.00005 3.11404 D64 3.13353 0.00000 -0.00007 0.00018 0.00012 3.13365 D65 -0.01733 -0.00000 0.00007 -0.00008 -0.00001 -0.01734 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.003054 0.001800 NO RMS Displacement 0.001082 0.001200 YES Predicted change in Energy=-2.462847D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003363 0.007813 0.017183 2 8 0 0.003723 0.018086 1.438112 3 6 0 1.203830 0.008896 2.081171 4 6 0 1.145095 -0.001456 3.479777 5 6 0 2.304631 -0.005048 4.229303 6 6 0 3.563808 -0.004371 3.603386 7 6 0 3.607169 -0.034038 2.208890 8 6 0 2.445799 -0.009872 1.445455 9 1 0 2.521433 -0.017638 0.367299 10 1 0 4.575229 -0.063495 1.724201 11 7 0 4.790034 -0.019616 4.286063 12 6 0 4.892459 0.471357 5.458795 13 6 0 6.183491 0.438405 6.170564 14 6 0 6.346154 0.757079 7.529079 15 6 0 7.595283 0.805897 8.138619 16 6 0 8.726880 0.498840 7.402195 17 6 0 8.599549 0.166040 6.054366 18 6 0 7.352959 0.148002 5.452872 19 1 0 7.245675 -0.084065 4.401997 20 1 0 9.480043 -0.071026 5.469422 21 1 0 9.700208 0.518220 7.875844 22 1 0 7.656932 1.070401 9.184601 23 7 0 5.191493 1.027650 8.405094 24 8 0 5.356663 1.812497 9.331049 25 8 0 4.140409 0.436706 8.174966 26 1 0 4.056728 0.952441 5.963904 27 1 0 2.233953 -0.043851 5.309330 28 1 0 0.173174 -0.019342 3.956985 29 1 0 -1.051102 0.018942 -0.274916 30 1 0 0.496128 0.892241 -0.389481 31 1 0 0.473630 -0.894787 -0.376310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420983 0.000000 3 C 2.391101 1.361568 0.000000 4 C 3.648095 2.339126 1.399877 0.000000 5 C 4.803015 3.617384 2.413800 1.380697 0.000000 6 C 5.058232 4.166908 2.808346 2.421871 1.406165 7 C 4.223893 3.685328 2.407113 2.770925 2.404063 8 C 2.835255 2.442247 1.395340 2.414616 2.787430 9 H 2.549083 2.736198 2.161976 3.403247 3.868105 10 H 4.886973 4.581176 3.391017 3.853792 3.381504 11 N 6.418781 5.569652 4.209896 3.733096 2.486094 12 C 7.334514 6.345951 5.022768 4.264130 2.904388 13 C 8.736514 7.795018 6.457913 5.728808 4.360126 14 C 9.864398 8.824535 7.528809 6.635000 5.272880 15 C 11.150520 10.156241 8.841864 7.997597 6.628076 16 C 11.445377 10.578038 9.227655 8.550972 7.180977 17 C 10.511076 9.758070 8.396882 7.888311 6.556380 18 C 9.147778 8.375348 7.014236 6.515598 5.196746 19 H 8.472520 7.825658 6.472926 6.170445 4.944693 20 H 10.939292 10.298546 8.943284 8.569415 7.282087 21 H 12.497134 11.649736 10.296897 9.632519 8.262302 22 H 11.993780 10.940159 9.655466 8.723412 7.372835 23 N 9.918853 8.744771 7.545284 6.456867 5.180508 24 O 10.896553 9.704244 8.547498 7.434051 6.216606 25 O 9.159925 7.916605 6.777968 5.586474 4.374184 26 H 7.262242 6.146761 4.909676 3.944415 2.644895 27 H 5.745874 4.468120 3.388944 2.129477 1.083032 28 H 3.943848 2.524844 2.140497 1.082902 2.148830 29 H 1.087750 2.011745 3.261282 4.349875 5.616894 30 H 1.094112 2.084875 2.717584 4.023806 5.040732 31 H 1.094096 2.084772 2.718280 4.014762 5.035461 6 7 8 9 10 6 C 0.000000 7 C 1.395485 0.000000 8 C 2.430358 1.390035 0.000000 9 H 3.399850 2.137884 1.080833 0.000000 10 H 2.134901 1.083019 2.148266 2.461984 0.000000 11 N 1.403535 2.390403 3.683013 4.528053 2.571225 12 C 2.331132 3.531187 4.724895 5.637750 3.786013 13 C 3.694482 4.749263 6.041353 6.877247 4.754845 14 C 4.871583 6.035918 7.267149 8.155965 6.124224 15 C 6.121901 7.195292 8.484168 9.317488 7.142921 16 C 6.429735 7.312032 8.671420 9.394897 7.056347 17 C 5.603127 6.304885 7.690360 8.325861 5.915924 18 C 4.219180 4.958579 6.337550 7.016704 4.654406 19 H 3.768325 4.248641 5.637859 6.213024 3.781837 20 H 6.203899 6.717372 8.104112 8.628833 6.171218 21 H 7.495492 8.339333 9.708513 10.401933 8.027858 22 H 7.004196 8.141309 9.392405 10.261676 8.151084 23 N 5.174053 6.483071 7.553268 8.533932 6.797404 24 O 6.270684 7.562776 8.600974 9.577930 7.873635 25 O 4.628862 6.008328 6.953953 7.986688 6.484723 26 H 2.594322 3.908373 4.892599 5.883891 4.390450 27 H 2.163405 3.390951 3.869828 4.950455 4.281952 28 H 3.409055 3.853359 3.387137 4.289542 4.936128 29 H 6.028197 5.279354 3.897284 3.629983 5.971504 30 H 5.114446 4.157897 2.825246 2.345731 4.692564 31 H 5.116641 4.152495 2.826898 2.348582 4.682554 11 12 13 14 15 11 N 0.000000 12 C 1.275479 0.000000 13 C 2.388064 1.474606 0.000000 14 C 3.679934 2.545768 1.404840 0.000000 15 C 4.836639 3.820815 2.449785 1.390772 0.000000 16 C 5.047557 4.298877 2.826552 2.398051 1.384600 17 C 4.204018 3.767020 2.434137 2.757154 2.400433 18 C 2.821015 2.481663 1.402523 2.386476 2.775749 19 H 2.459221 2.638739 2.128154 3.360849 3.857020 20 H 4.837268 4.619547 3.408574 3.840470 3.383183 21 H 6.106194 5.381335 3.909175 3.380382 2.140681 22 H 5.779526 4.677904 3.413922 2.134728 1.080667 23 N 4.268999 3.013230 2.514835 1.474399 2.428660 24 O 5.397184 4.124136 3.544072 2.310865 2.728838 25 O 3.969107 2.818575 2.862135 2.320586 3.474734 26 H 2.073110 1.088588 2.197741 2.780181 4.155988 27 H 2.753401 2.712091 4.071013 4.741199 6.121341 28 H 4.628573 4.976733 6.421322 7.174145 8.558901 29 H 7.410997 8.270794 9.698427 10.778059 12.089948 30 H 6.413254 7.328521 8.694036 9.846048 11.096574 31 H 6.413656 7.445861 8.788713 9.985507 11.230061 16 17 18 19 20 16 C 0.000000 17 C 1.394135 0.000000 18 C 2.410520 1.384235 0.000000 19 H 3.396312 2.150779 1.081528 0.000000 20 H 2.151189 1.083341 2.138395 2.476281 0.000000 21 H 1.082629 2.157143 3.393734 4.295939 2.487278 22 H 2.156025 3.391868 3.856037 4.937127 4.292918 23 N 3.712736 4.228847 3.763154 4.634691 5.311960 24 O 4.099335 4.895283 4.668619 5.609000 5.955006 25 O 4.651532 4.945112 4.220619 4.914181 6.007450 26 H 4.907623 4.611273 3.431242 3.699093 5.541150 27 H 6.843443 6.412484 5.124611 5.093352 7.247910 28 H 9.236010 8.685457 7.335870 7.086783 9.429101 29 H 12.440951 11.541945 10.171157 9.524738 11.996271 30 H 11.340647 10.378631 9.038978 8.334736 10.768721 31 H 11.426437 10.416789 9.077000 8.327669 10.768780 21 22 23 24 25 21 H 0.000000 22 H 2.488518 0.000000 23 N 4.568165 2.586088 0.000000 24 O 4.760164 2.421445 1.225014 0.000000 25 O 5.568436 3.713067 1.227579 2.169932 0.000000 26 H 5.974356 4.832005 2.693094 3.710417 2.271955 27 H 7.915042 6.757809 4.413492 5.419555 3.475253 28 H 10.315561 9.193592 6.787149 7.687962 5.808468 29 H 13.500919 12.900305 10.739183 11.685497 9.926067 30 H 12.376211 11.957086 9.970423 10.906896 9.318694 31 H 12.458907 12.119109 10.152194 11.198492 9.399067 26 27 28 29 30 26 H 0.000000 27 H 2.177975 0.000000 28 H 4.478178 2.465004 0.000000 29 H 8.116909 6.479145 4.405599 0.000000 30 H 7.283338 6.030983 4.452758 1.780364 0.000000 31 H 7.513265 6.012431 4.431041 1.780446 1.787217 31 31 H 0.000000 Stoichiometry C14H12N2O3 Framework group C1[X(C14H12N2O3)] Deg. of freedom 87 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 6.548923 -0.235319 0.293167 2 8 0 5.518976 0.709481 0.036738 3 6 0 4.231414 0.269193 -0.010120 4 6 0 3.264649 1.242998 -0.287113 5 6 0 1.927734 0.904083 -0.351297 6 6 0 1.513317 -0.423848 -0.145971 7 6 0 2.491277 -1.390958 0.089978 8 6 0 3.837632 -1.056315 0.176806 9 1 0 4.563438 -1.831767 0.377005 10 1 0 2.177870 -2.419563 0.219118 11 7 0 0.179790 -0.857671 -0.204399 12 6 0 -0.779926 -0.061371 0.063365 13 6 0 -2.177377 -0.525809 -0.013398 14 6 0 -3.296944 0.320059 0.054814 15 6 0 -4.599247 -0.167657 0.074476 16 6 0 -4.818712 -1.532156 -0.009758 17 6 0 -3.729864 -2.398968 -0.091375 18 6 0 -2.437868 -1.902210 -0.082217 19 1 0 -1.585872 -2.567351 -0.119550 20 1 0 -3.892195 -3.468312 -0.152857 21 1 0 -5.830856 -1.916398 -0.012473 22 1 0 -5.419259 0.533020 0.141353 23 7 0 -3.158965 1.787842 0.075477 24 8 0 -4.010308 2.426717 0.681871 25 8 0 -2.217614 2.288490 -0.532932 26 1 0 -0.612715 0.966016 0.382021 27 1 0 1.201351 1.668866 -0.597131 28 1 0 3.590349 2.260931 -0.461498 29 1 0 7.478621 0.329321 0.286516 30 1 0 6.419354 -0.709508 1.270631 31 1 0 6.585660 -1.004297 -0.484244 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9762165 0.1489664 0.1305883 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 585 symmetry adapted basis functions of A symmetry. 585 basis functions, 894 primitive gaussians, 623 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1280.6813454031 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 585 RedAO= T EigKep= 1.06D-06 NBF= 585 NBsUse= 584 1.00D-06 EigRej= 6.22D-07 NBFU= 584 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384976/Gau-120299.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000044 -0.000005 0.000048 Ang= 0.01 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) = -876.029377719 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0039 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 -0.000002260 0.000000493 0.000015607 2 8 -0.000009035 0.000001349 -0.000043505 3 6 0.000025227 -0.000000384 0.000045555 4 6 0.000008162 -0.000000293 -0.000025375 5 6 0.000010329 -0.000005618 0.000005477 6 6 -0.000021650 0.000020079 -0.000038144 7 6 -0.000010400 0.000010452 0.000003089 8 6 -0.000005466 -0.000000270 0.000005480 9 1 -0.000002273 0.000000252 0.000011220 10 1 -0.000009528 -0.000003780 0.000000716 11 7 0.000000842 -0.000019495 0.000069121 12 6 -0.000007786 0.000003656 -0.000020280 13 6 0.000006914 -0.000003328 -0.000008968 14 6 -0.000012271 0.000007259 0.000031032 15 6 0.000013267 -0.000003982 -0.000018446 16 6 -0.000002446 0.000001310 -0.000007336 17 6 -0.000003404 -0.000001421 0.000008306 18 6 -0.000000528 0.000003825 0.000010937 19 1 0.000006081 -0.000000300 0.000011063 20 1 -0.000009942 0.000001066 0.000002038 21 1 -0.000010818 -0.000001131 -0.000002871 22 1 -0.000000541 -0.000006694 -0.000014451 23 7 -0.000006720 0.000004161 -0.000015789 24 8 0.000000847 -0.000007298 0.000000597 25 8 0.000018785 0.000004909 0.000002869 26 1 0.000001725 -0.000010503 -0.000029603 27 1 0.000012257 0.000004635 -0.000004772 28 1 0.000008827 -0.000000119 -0.000003908 29 1 0.000018699 0.000000562 0.000004044 30 1 -0.000008116 -0.000011444 0.000003156 31 1 -0.000008777 0.000012054 0.000003142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069121 RMS 0.000014630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057419 RMS 0.000012310 Search for a local minimum. Step number 8 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 DE= -2.54D-07 DEPred=-2.46D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 3.83D-03 DXMaxT set to 2.46D-01 ITU= 0 1 1 1 0 -1 1 0 Eigenvalues --- 0.00521 0.00898 0.01265 0.01436 0.01648 Eigenvalues --- 0.01714 0.01943 0.02016 0.02063 0.02081 Eigenvalues --- 0.02097 0.02103 0.02118 0.02124 0.02134 Eigenvalues --- 0.02140 0.02149 0.02166 0.02173 0.02186 Eigenvalues --- 0.02189 0.02195 0.02222 0.03187 0.04134 Eigenvalues --- 0.10077 0.10671 0.11150 0.15110 0.15814 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16004 0.16020 0.16021 0.16028 Eigenvalues --- 0.21750 0.22000 0.22034 0.22317 0.22959 Eigenvalues --- 0.23882 0.24084 0.24579 0.24813 0.24994 Eigenvalues --- 0.25010 0.25210 0.25555 0.27715 0.33781 Eigenvalues --- 0.33912 0.34543 0.34618 0.34976 0.35145 Eigenvalues --- 0.35245 0.35304 0.35318 0.35327 0.35425 Eigenvalues --- 0.35508 0.35605 0.36090 0.38104 0.41079 Eigenvalues --- 0.41693 0.41746 0.42125 0.43848 0.44783 Eigenvalues --- 0.45157 0.45405 0.45941 0.46574 0.47319 Eigenvalues --- 0.48147 0.50037 0.52558 0.55826 0.70616 Eigenvalues --- 0.86613 0.90248 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-1.53591686D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.58356 -0.38098 -0.22893 0.01835 0.00801 Iteration 1 RMS(Cart)= 0.00118150 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68527 -0.00003 -0.00005 -0.00005 -0.00010 2.68517 R2 2.05555 -0.00002 -0.00001 -0.00005 -0.00007 2.05548 R3 2.06757 -0.00001 0.00000 -0.00005 -0.00004 2.06753 R4 2.06754 -0.00001 0.00000 -0.00005 -0.00004 2.06750 R5 2.57299 0.00002 0.00005 0.00002 0.00007 2.57307 R6 2.64538 -0.00003 -0.00006 -0.00005 -0.00011 2.64528 R7 2.63681 -0.00002 -0.00003 -0.00002 -0.00005 2.63676 R8 2.60914 -0.00001 -0.00001 -0.00000 -0.00001 2.60913 R9 2.04639 -0.00001 -0.00002 -0.00002 -0.00003 2.04636 R10 2.65727 -0.00003 -0.00003 -0.00008 -0.00011 2.65716 R11 2.04663 -0.00001 -0.00003 0.00001 -0.00002 2.04662 R12 2.63708 -0.00002 -0.00002 -0.00003 -0.00005 2.63704 R13 2.65230 0.00000 0.00011 -0.00006 0.00005 2.65235 R14 2.62679 -0.00002 -0.00003 -0.00001 -0.00004 2.62674 R15 2.04661 -0.00001 -0.00002 -0.00001 -0.00003 2.04658 R16 2.04248 -0.00001 -0.00002 -0.00002 -0.00004 2.04244 R17 2.41031 -0.00005 0.00007 -0.00014 -0.00007 2.41024 R18 2.78660 -0.00000 0.00001 -0.00001 0.00000 2.78660 R19 2.05713 -0.00002 -0.00005 -0.00000 -0.00005 2.05708 R20 2.65476 0.00000 -0.00002 0.00000 -0.00001 2.65475 R21 2.65038 -0.00001 -0.00006 -0.00001 -0.00007 2.65032 R22 2.62818 -0.00001 -0.00008 0.00002 -0.00007 2.62811 R23 2.78621 -0.00002 0.00001 -0.00004 -0.00003 2.78618 R24 2.61651 -0.00002 0.00004 -0.00003 0.00001 2.61652 R25 2.04216 -0.00002 -0.00003 -0.00002 -0.00006 2.04211 R26 2.63453 -0.00003 -0.00010 -0.00001 -0.00011 2.63442 R27 2.04587 -0.00001 -0.00001 -0.00002 -0.00003 2.04584 R28 2.61583 -0.00002 0.00002 -0.00003 -0.00001 2.61581 R29 2.04722 -0.00001 -0.00001 -0.00002 -0.00003 2.04719 R30 2.04379 -0.00001 -0.00003 -0.00002 -0.00004 2.04375 R31 2.31494 -0.00000 0.00005 -0.00003 0.00001 2.31495 R32 2.31979 -0.00002 0.00002 -0.00005 -0.00002 2.31977 A1 1.84757 -0.00000 0.00002 -0.00002 -0.00000 1.84757 A2 1.94287 0.00000 0.00003 0.00001 0.00004 1.94291 A3 1.94274 0.00000 0.00003 0.00002 0.00005 1.94279 A4 1.90885 -0.00000 -0.00002 -0.00002 -0.00003 1.90882 A5 1.90900 -0.00000 -0.00002 -0.00002 -0.00003 1.90897 A6 1.91151 -0.00000 -0.00005 0.00002 -0.00002 1.91149 A7 2.06760 0.00000 0.00004 -0.00002 0.00002 2.06762 A8 2.02076 0.00001 -0.00002 0.00007 0.00005 2.02081 A9 2.17663 -0.00001 0.00003 -0.00010 -0.00007 2.17656 A10 2.08568 0.00000 -0.00001 0.00002 0.00002 2.08570 A11 2.10267 -0.00000 0.00001 -0.00002 -0.00001 2.10266 A12 2.06923 0.00000 -0.00004 0.00003 -0.00000 2.06923 A13 2.11120 0.00000 0.00003 -0.00002 0.00001 2.11121 A14 2.10643 -0.00000 -0.00000 -0.00003 -0.00003 2.10641 A15 2.07904 0.00001 0.00009 0.00010 0.00018 2.07922 A16 2.09710 -0.00001 -0.00009 -0.00007 -0.00016 2.09695 A17 2.06306 0.00001 -0.00001 0.00008 0.00007 2.06313 A18 2.17224 -0.00005 -0.00008 -0.00031 -0.00039 2.17185 A19 2.04730 0.00004 0.00008 0.00023 0.00031 2.04761 A20 2.12058 -0.00001 -0.00000 -0.00007 -0.00007 2.12050 A21 2.06641 0.00001 0.00001 0.00007 0.00009 2.06649 A22 2.09612 0.00000 -0.00001 -0.00000 -0.00001 2.09610 A23 2.08710 0.00000 0.00001 0.00001 0.00002 2.08712 A24 2.11397 -0.00000 -0.00002 -0.00001 -0.00002 2.11394 A25 2.08205 0.00000 0.00001 -0.00000 0.00000 2.08205 A26 2.10970 -0.00006 -0.00002 -0.00040 -0.00042 2.10928 A27 2.10076 0.00001 -0.00001 0.00006 0.00005 2.10082 A28 2.13541 -0.00003 -0.00010 -0.00020 -0.00030 2.13511 A29 2.04660 0.00002 0.00011 0.00013 0.00024 2.04684 A30 2.16889 0.00001 -0.00005 0.00002 -0.00002 2.16887 A31 2.08020 -0.00001 0.00007 -0.00004 0.00003 2.08023 A32 2.03226 -0.00000 -0.00001 0.00001 -0.00000 2.03226 A33 2.13623 -0.00001 0.00008 -0.00008 -0.00000 2.13623 A34 2.12411 0.00000 -0.00008 -0.00001 -0.00010 2.12401 A35 2.02254 0.00001 -0.00000 0.00009 0.00009 2.02264 A36 2.08650 0.00001 -0.00009 0.00008 -0.00001 2.08650 A37 2.07606 -0.00001 0.00010 -0.00006 0.00004 2.07610 A38 2.12052 -0.00001 -0.00001 -0.00003 -0.00004 2.12048 A39 2.08575 -0.00000 0.00003 -0.00002 0.00001 2.08576 A40 2.09220 -0.00000 -0.00000 -0.00001 -0.00001 2.09219 A41 2.10523 0.00000 -0.00003 0.00004 0.00001 2.10524 A42 2.10071 -0.00000 0.00003 -0.00003 0.00000 2.10072 A43 2.09441 0.00000 -0.00004 0.00005 0.00002 2.09443 A44 2.08801 -0.00000 0.00000 -0.00002 -0.00002 2.08799 A45 2.12453 0.00001 -0.00004 0.00005 0.00000 2.12453 A46 2.04758 0.00000 0.00004 0.00002 0.00006 2.04764 A47 2.11104 -0.00001 0.00001 -0.00007 -0.00006 2.11098 A48 2.05001 0.00000 -0.00002 0.00003 0.00000 2.05002 A49 2.06102 -0.00001 0.00001 -0.00008 -0.00006 2.06095 A50 2.17191 0.00000 0.00002 0.00004 0.00006 2.17197 D1 -3.14050 0.00000 0.00000 0.00002 0.00002 -3.14048 D2 -1.06796 -0.00000 0.00001 -0.00001 0.00000 -1.06796 D3 1.07003 0.00000 -0.00001 0.00004 0.00003 1.07007 D4 -3.12476 -0.00000 -0.00002 -0.00002 -0.00003 -3.12479 D5 0.00020 0.00000 0.00000 -0.00000 0.00000 0.00020 D6 -3.13634 0.00000 0.00001 0.00007 0.00008 -3.13626 D7 0.01871 0.00000 0.00005 -0.00001 0.00004 0.01875 D8 0.02097 0.00000 -0.00001 0.00006 0.00004 0.02102 D9 -3.10717 0.00000 0.00003 -0.00002 0.00001 -3.10716 D10 -3.12813 -0.00000 0.00001 0.00000 0.00001 -3.12812 D11 0.00083 -0.00000 -0.00000 -0.00003 -0.00003 0.00080 D12 -0.00375 0.00000 0.00003 0.00002 0.00004 -0.00371 D13 3.12521 -0.00000 0.00002 -0.00001 0.00001 3.12522 D14 -0.00494 -0.00000 0.00004 -0.00014 -0.00010 -0.00505 D15 -3.10907 -0.00000 0.00011 -0.00020 -0.00009 -3.10916 D16 3.12287 -0.00000 -0.00001 -0.00006 -0.00007 3.12280 D17 0.01875 -0.00000 0.00007 -0.00012 -0.00006 0.01869 D18 -0.02770 0.00000 -0.00007 0.00015 0.00007 -0.02762 D19 -3.13140 -0.00000 0.00001 0.00008 0.00009 -3.13131 D20 3.07604 0.00000 -0.00015 0.00021 0.00007 3.07611 D21 -0.02766 0.00000 -0.00006 0.00014 0.00008 -0.02758 D22 0.04538 -0.00000 0.00009 -0.00008 0.00001 0.04540 D23 -3.11021 0.00000 0.00003 0.00004 0.00007 -3.11014 D24 -3.13136 -0.00000 0.00001 -0.00002 -0.00001 -3.13138 D25 -0.00377 0.00000 -0.00005 0.00010 0.00004 -0.00373 D26 -0.48043 -0.00001 -0.00174 -0.00015 -0.00189 -0.48232 D27 2.69874 -0.00001 -0.00165 -0.00022 -0.00187 2.69686 D28 -0.03000 -0.00000 -0.00007 -0.00000 -0.00007 -0.03007 D29 3.12399 -0.00000 -0.00006 0.00002 -0.00004 3.12395 D30 3.12583 -0.00000 -0.00000 -0.00013 -0.00013 3.12570 D31 -0.00337 -0.00000 0.00000 -0.00010 -0.00009 -0.00346 D32 3.13192 0.00001 -0.00027 0.00070 0.00043 3.13236 D33 -0.04122 0.00001 -0.00010 0.00036 0.00026 -0.04097 D34 -2.95835 -0.00000 0.00056 0.00009 0.00065 -2.95770 D35 0.25057 0.00000 0.00041 0.00021 0.00062 0.25119 D36 0.21323 0.00001 0.00040 0.00043 0.00083 0.21406 D37 -2.86104 0.00001 0.00025 0.00055 0.00080 -2.86024 D38 -3.05934 0.00000 -0.00025 0.00014 -0.00011 -3.05945 D39 0.10987 0.00000 -0.00021 0.00026 0.00004 0.10991 D40 0.01661 0.00000 -0.00010 0.00002 -0.00008 0.01653 D41 -3.09736 0.00000 -0.00006 0.00014 0.00007 -3.09729 D42 3.08674 -0.00000 0.00018 -0.00015 0.00004 3.08678 D43 -0.04579 -0.00000 0.00020 -0.00015 0.00005 -0.04574 D44 0.00728 -0.00000 0.00005 -0.00004 0.00001 0.00729 D45 -3.12525 -0.00000 0.00006 -0.00004 0.00002 -3.12523 D46 -0.02947 0.00000 0.00007 0.00004 0.00011 -0.02936 D47 3.12720 0.00000 0.00004 0.00008 0.00012 3.12732 D48 3.08600 -0.00000 0.00003 -0.00008 -0.00004 3.08596 D49 -0.04051 0.00000 0.00000 -0.00003 -0.00003 -0.04054 D50 -2.60692 -0.00001 0.00041 -0.00036 0.00005 -2.60687 D51 0.55723 0.00000 0.00023 -0.00015 0.00008 0.55732 D52 0.56059 -0.00001 0.00045 -0.00025 0.00020 0.56079 D53 -2.55844 0.00001 0.00027 -0.00004 0.00023 -2.55821 D54 0.01795 -0.00000 0.00002 -0.00008 -0.00006 0.01789 D55 -3.12286 -0.00000 0.00008 -0.00004 0.00004 -3.12282 D56 -3.13912 -0.00000 0.00005 -0.00012 -0.00007 -3.13920 D57 0.00326 -0.00000 0.00011 -0.00009 0.00003 0.00328 D58 0.00520 0.00000 -0.00007 0.00006 -0.00001 0.00519 D59 3.13654 0.00000 -0.00008 0.00004 -0.00005 3.13649 D60 -3.13718 -0.00000 -0.00014 0.00003 -0.00011 -3.13730 D61 -0.00585 -0.00000 -0.00015 0.00000 -0.00015 -0.00599 D62 -0.01816 0.00000 0.00004 -0.00001 0.00004 -0.01813 D63 3.11404 -0.00000 0.00003 -0.00000 0.00003 3.11407 D64 3.13365 0.00000 0.00005 0.00002 0.00007 3.13372 D65 -0.01734 0.00000 0.00004 0.00003 0.00006 -0.01727 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.004241 0.001800 NO RMS Displacement 0.001181 0.001200 YES Predicted change in Energy=-7.564285D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003720 0.008973 0.017918 2 8 0 0.003710 0.018244 1.438799 3 6 0 1.203995 0.008640 2.081605 4 6 0 1.145648 -0.002658 3.480164 5 6 0 2.305395 -0.006647 4.229351 6 6 0 3.564323 -0.005557 3.603062 7 6 0 3.607346 -0.034314 2.208562 8 6 0 2.445755 -0.009637 1.445521 9 1 0 2.521043 -0.016665 0.367356 10 1 0 4.575232 -0.063516 1.723545 11 7 0 4.790527 -0.021260 4.285827 12 6 0 4.892828 0.470896 5.458034 13 6 0 6.183634 0.438263 6.170227 14 6 0 6.345845 0.757611 7.528629 15 6 0 7.594729 0.806575 8.138581 16 6 0 8.726562 0.499117 7.402682 17 6 0 8.599684 0.165713 6.055019 18 6 0 7.353307 0.147448 5.453105 19 1 0 7.246442 -0.085128 4.402323 20 1 0 9.480346 -0.071626 5.470471 21 1 0 9.699699 0.518577 7.876679 22 1 0 7.656070 1.071484 9.184448 23 7 0 5.190816 1.028568 8.404016 24 8 0 5.355544 1.813929 9.329623 25 8 0 4.139924 0.437365 8.173739 26 1 0 4.057019 0.952886 5.962090 27 1 0 2.235229 -0.046095 5.309379 28 1 0 0.173875 -0.020926 3.957618 29 1 0 -1.051495 0.020293 -0.273909 30 1 0 0.495626 0.893670 -0.388280 31 1 0 0.473158 -0.893315 -0.376368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420932 0.000000 3 C 2.391104 1.361608 0.000000 4 C 3.648058 2.339151 1.399821 0.000000 5 C 4.802960 3.617396 2.413738 1.380692 0.000000 6 C 5.058102 4.166841 2.808234 2.421797 1.406108 7 C 4.223812 3.685307 2.407085 2.770908 2.404045 8 C 2.835194 2.442214 1.395316 2.414559 2.787368 9 H 2.548959 2.736088 2.161922 3.403157 3.868024 10 H 4.886841 4.581111 3.390967 3.853759 3.381488 11 N 6.418782 5.569627 4.209834 3.732905 2.485816 12 C 7.333786 6.345283 5.022095 4.263517 2.903880 13 C 8.736049 7.794504 6.457415 5.728190 4.359551 14 C 9.863479 8.823569 7.527925 6.634013 5.272055 15 C 11.149788 10.155399 8.841106 7.996647 6.627252 16 C 11.445209 10.577679 9.227321 8.550333 7.180335 17 C 10.511408 9.758176 8.396958 7.888021 6.555977 18 C 9.148021 8.375436 7.014295 6.515372 5.196416 19 H 8.473294 7.826259 6.473461 6.170646 4.944696 20 H 10.940034 10.298985 8.943649 8.569322 7.281794 21 H 12.497046 11.649413 10.296597 9.631865 8.261634 22 H 11.992772 10.939059 9.654496 8.722284 7.371911 23 N 9.917128 8.743058 7.543731 6.455319 5.179300 24 O 10.894377 9.702150 8.545654 7.432321 6.215359 25 O 9.158096 7.914755 6.776251 5.584708 4.372738 26 H 7.260424 6.145163 4.908107 3.943236 2.644102 27 H 5.745911 4.468244 3.388948 2.129578 1.083023 28 H 3.943815 2.524864 2.140431 1.082885 2.148819 29 H 1.087715 2.011674 3.261260 4.349831 5.616831 30 H 1.094089 2.084843 2.717609 4.023778 5.040670 31 H 1.094073 2.084744 2.718323 4.014767 5.035467 6 7 8 9 10 6 C 0.000000 7 C 1.395460 0.000000 8 C 2.430265 1.390012 0.000000 9 H 3.399757 2.137850 1.080814 0.000000 10 H 2.134919 1.083004 2.148225 2.461937 0.000000 11 N 1.403564 2.390631 3.683127 4.528244 2.571659 12 C 2.330848 3.530831 4.724334 5.637204 3.785878 13 C 3.694334 4.749250 6.041125 6.877124 4.755178 14 C 4.871280 6.035697 7.266607 8.155516 6.124404 15 C 6.121656 7.195238 8.483819 9.317293 7.143327 16 C 6.429660 7.312305 8.671512 9.395228 7.057103 17 C 5.603239 6.305448 7.690842 8.326622 5.916961 18 C 4.219298 4.959065 6.337939 7.017304 4.655302 19 H 3.768707 4.249493 5.638703 6.214100 3.783079 20 H 6.204105 6.718153 8.104908 8.629988 6.172493 21 H 7.495423 8.339665 9.708682 10.402380 8.028702 22 H 7.003876 8.141127 9.391868 10.261270 8.151372 23 N 5.173399 6.482341 7.552078 8.532766 6.797080 24 O 6.269969 7.561859 8.599496 9.576414 7.873126 25 O 4.628022 6.007451 6.952621 7.985395 6.484241 26 H 2.593526 3.907140 4.891013 5.882202 4.389406 27 H 2.163250 3.390857 3.869761 4.950369 4.281837 28 H 3.408971 3.853323 3.387063 4.289429 4.936076 29 H 6.028047 5.279247 3.897191 3.629824 5.971340 30 H 5.114325 4.157829 2.825207 2.345637 4.692461 31 H 5.116569 4.152454 2.826890 2.348505 4.682436 11 12 13 14 15 11 N 0.000000 12 C 1.275442 0.000000 13 C 2.388069 1.474607 0.000000 14 C 3.679867 2.545748 1.404832 0.000000 15 C 4.836588 3.820771 2.449748 1.390738 0.000000 16 C 5.047569 4.298834 2.826505 2.398020 1.384603 17 C 4.204126 3.767003 2.434102 2.757111 2.400390 18 C 2.821143 2.481653 1.402487 2.386437 2.775701 19 H 2.459506 2.638785 2.128140 3.360815 3.856950 20 H 4.837388 4.619503 3.408512 3.840410 3.383135 21 H 6.106195 5.381276 3.909110 3.380327 2.140662 22 H 5.779439 4.677860 3.413878 2.134699 1.080637 23 N 4.268706 3.013073 2.514749 1.474385 2.428690 24 O 5.396948 4.123961 3.544006 2.310862 2.728973 25 O 3.968562 2.818341 2.861960 2.320520 3.474656 26 H 2.072885 1.088560 2.197874 2.780450 4.156190 27 H 2.752784 2.711495 4.070081 4.740060 6.120104 28 H 4.628304 4.976108 6.420569 7.172967 8.557704 29 H 7.410947 8.270017 9.697870 10.777007 12.089063 30 H 6.413310 7.327585 8.693379 9.844848 11.095594 31 H 6.413752 7.445455 8.788660 9.985139 11.229905 16 17 18 19 20 16 C 0.000000 17 C 1.394078 0.000000 18 C 2.410466 1.384228 0.000000 19 H 3.396211 2.150718 1.081506 0.000000 20 H 2.151134 1.083325 2.138362 2.476177 0.000000 21 H 1.082611 2.157080 3.393670 4.295821 2.487226 22 H 2.155979 3.391777 3.855959 4.937030 4.292820 23 N 3.712747 4.228792 3.763059 4.634594 5.311891 24 O 4.099463 4.895313 4.668576 5.608939 5.955029 25 O 4.651408 4.944920 4.220395 4.913963 6.007233 26 H 4.907733 4.611299 3.431226 3.699022 5.541100 27 H 6.842264 6.411483 5.123752 5.092791 7.246953 28 H 9.235116 8.684940 7.335468 7.086825 9.428770 29 H 12.440648 11.542172 10.171311 9.525441 11.996918 30 H 11.340329 10.378910 9.039160 8.335552 10.769492 31 H 11.426774 10.417519 9.077577 8.328651 10.769872 21 22 23 24 25 21 H 0.000000 22 H 2.488450 0.000000 23 N 4.568172 2.586193 0.000000 24 O 4.760322 2.421719 1.225021 0.000000 25 O 5.568298 3.713075 1.227568 2.169961 0.000000 26 H 5.974455 4.832269 2.693367 3.710505 2.272450 27 H 7.913797 6.756527 4.412162 5.418341 3.473637 28 H 10.314622 9.192190 6.785396 7.686015 5.806484 29 H 13.500687 12.899117 10.737293 11.683113 9.924089 30 H 12.375993 11.955781 9.968324 10.904280 9.316506 31 H 12.459345 12.118740 10.151112 11.197015 9.397884 26 27 28 29 30 26 H 0.000000 27 H 2.177823 0.000000 28 H 4.477167 2.465172 0.000000 29 H 8.115068 6.479203 4.405571 0.000000 30 H 7.281087 6.030978 4.452734 1.780296 0.000000 31 H 7.511895 6.012521 4.431035 1.780378 1.787165 31 31 H 0.000000 Stoichiometry C14H12N2O3 Framework group C1[X(C14H12N2O3)] Deg. of freedom 87 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 6.548383 -0.234625 0.294564 2 8 0 5.518397 0.709711 0.036873 3 6 0 4.230907 0.269118 -0.010280 4 6 0 3.264071 1.242427 -0.288481 5 6 0 1.927272 0.903129 -0.352954 6 6 0 1.513164 -0.424714 -0.146830 7 6 0 2.491204 -1.391416 0.090303 8 6 0 3.837397 -1.056319 0.177522 9 1 0 4.563322 -1.831387 0.378673 10 1 0 2.178060 -2.420015 0.220005 11 7 0 0.179605 -0.858477 -0.205680 12 6 0 -0.779717 -0.062093 0.063065 13 6 0 -2.177372 -0.525961 -0.013428 14 6 0 -3.296559 0.320368 0.055143 15 6 0 -4.599035 -0.166783 0.074917 16 6 0 -4.819085 -1.531183 -0.009433 17 6 0 -3.730664 -2.398410 -0.091346 18 6 0 -2.438461 -1.902206 -0.082383 19 1 0 -1.586814 -2.567742 -0.119976 20 1 0 -3.893435 -3.467668 -0.152878 21 1 0 -5.831380 -1.914978 -0.012098 22 1 0 -5.418748 0.534182 0.141955 23 7 0 -3.157818 1.788064 0.075884 24 8 0 -4.008644 2.427337 0.682597 25 8 0 -2.216404 2.288203 -0.532823 26 1 0 -0.611728 0.964885 0.382531 27 1 0 1.200656 1.667405 -0.599632 28 1 0 3.589599 2.260281 -0.463536 29 1 0 7.477929 0.330198 0.287942 30 1 0 6.418472 -0.708075 1.272316 31 1 0 6.585737 -1.004207 -0.482189 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9761508 0.1489922 0.1306119 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 585 symmetry adapted basis functions of A symmetry. 585 basis functions, 894 primitive gaussians, 623 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1280.7275173406 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 585 RedAO= T EigKep= 1.06D-06 NBF= 585 NBsUse= 584 1.00D-06 EigRej= 6.22D-07 NBFU= 584 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384976/Gau-120299.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000048 -0.000004 0.000043 Ang= 0.01 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) = -876.029377774 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0039 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 0.000001901 0.000000459 0.000006422 2 8 -0.000000740 -0.000000542 -0.000004306 3 6 -0.000000518 0.000003876 0.000008655 4 6 -0.000011459 0.000003024 -0.000005079 5 6 -0.000000595 -0.000007404 -0.000000160 6 6 -0.000013983 0.000002674 -0.000019571 7 6 0.000010361 -0.000003317 0.000011222 8 6 -0.000001498 -0.000001534 -0.000001705 9 1 0.000001017 0.000000361 -0.000002032 10 1 0.000002090 -0.000000853 -0.000002543 11 7 0.000010568 0.000002457 0.000013318 12 6 0.000020090 0.000002887 -0.000018729 13 6 -0.000006752 -0.000012107 0.000011318 14 6 -0.000027513 0.000001366 0.000017601 15 6 0.000022234 0.000000651 -0.000020093 16 6 -0.000003568 0.000001336 0.000021023 17 6 0.000000538 -0.000003763 -0.000014983 18 6 -0.000001861 0.000003673 -0.000000883 19 1 -0.000000614 -0.000003455 -0.000004488 20 1 -0.000000453 -0.000004055 -0.000002784 21 1 0.000000758 0.000002573 0.000002326 22 1 -0.000003071 0.000000969 0.000007030 23 7 0.000011377 0.000006442 -0.000005618 24 8 -0.000005766 -0.000014374 -0.000007011 25 8 0.000005001 0.000008491 0.000008323 26 1 0.000005080 0.000009927 0.000005564 27 1 -0.000005569 -0.000001505 -0.000001810 28 1 -0.000002449 0.000000825 0.000003210 29 1 -0.000005506 0.000000764 -0.000003250 30 1 0.000000919 0.000002611 -0.000000636 31 1 -0.000000020 -0.000002456 -0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027513 RMS 0.000008257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041200 RMS 0.000006764 Search for a local minimum. Step number 9 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 DE= -5.49D-08 DEPred=-7.56D-08 R= 7.26D-01 Trust test= 7.26D-01 RLast= 3.26D-03 DXMaxT set to 2.46D-01 ITU= 0 0 1 1 1 0 -1 1 0 Eigenvalues --- 0.00523 0.00653 0.01200 0.01436 0.01648 Eigenvalues --- 0.01733 0.01956 0.02021 0.02070 0.02084 Eigenvalues --- 0.02097 0.02104 0.02119 0.02127 0.02134 Eigenvalues --- 0.02149 0.02154 0.02166 0.02176 0.02186 Eigenvalues --- 0.02190 0.02194 0.02222 0.03271 0.04004 Eigenvalues --- 0.10078 0.10670 0.11108 0.15698 0.15841 Eigenvalues --- 0.15978 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16016 0.16029 0.16353 Eigenvalues --- 0.21822 0.21993 0.22019 0.22357 0.22960 Eigenvalues --- 0.24027 0.24420 0.24623 0.24689 0.24982 Eigenvalues --- 0.25018 0.25201 0.25918 0.30590 0.33862 Eigenvalues --- 0.33912 0.34419 0.34661 0.34989 0.35198 Eigenvalues --- 0.35247 0.35309 0.35324 0.35358 0.35445 Eigenvalues --- 0.35517 0.35614 0.36409 0.38166 0.41104 Eigenvalues --- 0.41681 0.41787 0.42060 0.43845 0.44797 Eigenvalues --- 0.45064 0.45805 0.46086 0.46625 0.47281 Eigenvalues --- 0.48822 0.51673 0.53195 0.56085 0.72043 Eigenvalues --- 0.87471 0.90400 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-4.42278789D-08. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.20520 -0.07893 -0.08914 -0.03713 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00049710 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68517 -0.00000 -0.00003 -0.00000 -0.00003 2.68514 R2 2.05548 0.00001 -0.00001 0.00002 0.00001 2.05549 R3 2.06753 0.00000 -0.00001 0.00001 0.00000 2.06753 R4 2.06750 0.00000 -0.00001 0.00001 0.00001 2.06750 R5 2.57307 0.00000 0.00003 -0.00000 0.00002 2.57309 R6 2.64528 -0.00000 -0.00003 0.00000 -0.00003 2.64525 R7 2.63676 0.00001 -0.00001 0.00002 0.00001 2.63677 R8 2.60913 0.00001 0.00000 0.00001 0.00001 2.60914 R9 2.04636 0.00000 -0.00001 0.00001 0.00000 2.04636 R10 2.65716 0.00001 -0.00003 0.00003 0.00000 2.65716 R11 2.04662 -0.00000 -0.00001 0.00000 -0.00000 2.04661 R12 2.63704 -0.00001 -0.00001 -0.00001 -0.00002 2.63702 R13 2.65235 0.00003 0.00003 0.00002 0.00005 2.65240 R14 2.62674 0.00001 -0.00001 0.00001 0.00000 2.62674 R15 2.04658 0.00000 -0.00001 0.00001 0.00000 2.04658 R16 2.04244 0.00000 -0.00001 0.00001 0.00000 2.04244 R17 2.41024 0.00000 -0.00000 0.00000 0.00000 2.41024 R18 2.78660 -0.00000 0.00000 -0.00001 -0.00001 2.78659 R19 2.05708 0.00000 -0.00002 0.00001 -0.00000 2.05708 R20 2.65475 0.00001 -0.00000 0.00002 0.00002 2.65477 R21 2.65032 0.00000 -0.00003 0.00002 -0.00001 2.65031 R22 2.62811 0.00001 -0.00003 0.00004 0.00001 2.62812 R23 2.78618 -0.00001 0.00000 -0.00003 -0.00003 2.78615 R24 2.61652 -0.00001 0.00001 -0.00002 -0.00001 2.61651 R25 2.04211 0.00001 -0.00002 0.00002 0.00001 2.04211 R26 2.63442 0.00002 -0.00004 0.00005 0.00001 2.63443 R27 2.04584 0.00000 -0.00001 0.00001 -0.00000 2.04584 R28 2.61581 0.00000 0.00001 -0.00000 0.00000 2.61581 R29 2.04719 0.00000 -0.00001 0.00001 -0.00000 2.04719 R30 2.04375 0.00000 -0.00001 0.00002 0.00000 2.04376 R31 2.31495 -0.00002 0.00001 -0.00001 -0.00000 2.31495 R32 2.31977 -0.00001 0.00000 -0.00000 -0.00000 2.31976 A1 1.84757 0.00000 0.00000 0.00002 0.00002 1.84759 A2 1.94291 -0.00000 0.00002 -0.00001 0.00001 1.94292 A3 1.94279 -0.00000 0.00002 -0.00001 0.00001 1.94280 A4 1.90882 -0.00000 -0.00001 -0.00000 -0.00001 1.90880 A5 1.90897 -0.00000 -0.00001 -0.00000 -0.00001 1.90896 A6 1.91149 0.00000 -0.00002 0.00001 -0.00001 1.91147 A7 2.06762 0.00000 0.00001 -0.00001 0.00000 2.06763 A8 2.02081 -0.00000 0.00001 -0.00000 0.00001 2.02082 A9 2.17656 -0.00000 -0.00001 -0.00001 -0.00002 2.17654 A10 2.08570 0.00000 0.00000 0.00001 0.00001 2.08571 A11 2.10266 -0.00000 -0.00000 -0.00002 -0.00002 2.10264 A12 2.06923 0.00000 -0.00001 0.00002 0.00002 2.06925 A13 2.11121 0.00000 0.00001 -0.00000 0.00001 2.11122 A14 2.10641 0.00000 -0.00001 0.00002 0.00001 2.10641 A15 2.07922 -0.00001 0.00006 -0.00005 0.00001 2.07923 A16 2.09695 0.00000 -0.00005 0.00003 -0.00002 2.09693 A17 2.06313 -0.00000 0.00002 -0.00000 0.00001 2.06315 A18 2.17185 0.00002 -0.00010 0.00007 -0.00003 2.17182 A19 2.04761 -0.00001 0.00009 -0.00007 0.00002 2.04763 A20 2.12050 -0.00000 -0.00002 -0.00001 -0.00003 2.12048 A21 2.06649 0.00000 0.00002 0.00001 0.00003 2.06652 A22 2.09610 -0.00000 -0.00000 0.00000 -0.00000 2.09610 A23 2.08712 0.00000 0.00001 0.00001 0.00001 2.08714 A24 2.11394 -0.00000 -0.00001 0.00000 -0.00001 2.11394 A25 2.08205 -0.00000 0.00000 -0.00001 -0.00001 2.08204 A26 2.10928 0.00004 -0.00011 0.00011 0.00001 2.10928 A27 2.10082 -0.00000 0.00001 -0.00002 -0.00001 2.10081 A28 2.13511 0.00001 -0.00008 0.00008 -0.00000 2.13511 A29 2.04684 -0.00001 0.00007 -0.00006 0.00002 2.04686 A30 2.16887 0.00001 -0.00001 0.00006 0.00005 2.16892 A31 2.08023 -0.00002 0.00002 -0.00008 -0.00006 2.08017 A32 2.03226 0.00000 -0.00000 0.00001 0.00001 2.03227 A33 2.13623 -0.00001 0.00002 -0.00005 -0.00004 2.13619 A34 2.12401 0.00001 -0.00003 0.00006 0.00003 2.12404 A35 2.02264 -0.00000 0.00002 -0.00001 0.00001 2.02264 A36 2.08650 0.00001 -0.00002 0.00005 0.00003 2.08653 A37 2.07610 -0.00001 0.00003 -0.00006 -0.00003 2.07607 A38 2.12048 -0.00000 -0.00001 0.00001 -0.00000 2.12048 A39 2.08576 -0.00000 0.00001 -0.00001 -0.00001 2.08575 A40 2.09219 -0.00000 -0.00000 -0.00001 -0.00001 2.09218 A41 2.10524 0.00000 -0.00001 0.00003 0.00002 2.10526 A42 2.10072 -0.00000 0.00001 -0.00002 -0.00001 2.10071 A43 2.09443 0.00000 -0.00000 0.00003 0.00002 2.09445 A44 2.08799 -0.00000 -0.00000 -0.00001 -0.00001 2.08798 A45 2.12453 0.00000 -0.00001 0.00002 0.00001 2.12454 A46 2.04764 -0.00000 0.00002 -0.00002 0.00000 2.04764 A47 2.11098 -0.00000 -0.00001 -0.00000 -0.00001 2.11097 A48 2.05002 0.00000 -0.00001 0.00003 0.00002 2.05004 A49 2.06095 0.00001 -0.00001 0.00003 0.00003 2.06098 A50 2.17197 -0.00001 0.00001 -0.00006 -0.00005 2.17192 D1 -3.14048 0.00000 0.00000 0.00001 0.00001 -3.14047 D2 -1.06796 0.00000 0.00000 0.00001 0.00001 -1.06795 D3 1.07007 0.00000 0.00001 0.00000 0.00001 1.07008 D4 -3.12479 0.00000 -0.00001 0.00004 0.00003 -3.12476 D5 0.00020 -0.00000 0.00000 -0.00003 -0.00003 0.00017 D6 -3.13626 -0.00000 0.00002 -0.00004 -0.00002 -3.13628 D7 0.01875 0.00000 0.00002 -0.00001 0.00001 0.01876 D8 0.02102 0.00000 0.00001 0.00003 0.00004 0.02105 D9 -3.10716 0.00000 0.00001 0.00006 0.00007 -3.10709 D10 -3.12812 0.00000 0.00000 0.00003 0.00004 -3.12809 D11 0.00080 0.00000 -0.00001 0.00004 0.00004 0.00084 D12 -0.00371 -0.00000 0.00002 -0.00004 -0.00003 -0.00373 D13 3.12522 -0.00000 0.00001 -0.00003 -0.00003 3.12519 D14 -0.00505 0.00000 -0.00002 0.00005 0.00003 -0.00502 D15 -3.10916 0.00000 -0.00000 0.00004 0.00003 -3.10912 D16 3.12280 0.00000 -0.00002 0.00002 0.00000 3.12280 D17 0.01869 0.00000 0.00000 0.00001 0.00001 0.01870 D18 -0.02762 -0.00000 0.00000 -0.00011 -0.00011 -0.02773 D19 -3.13131 0.00000 0.00002 0.00002 0.00005 -3.13127 D20 3.07611 -0.00000 -0.00001 -0.00010 -0.00011 3.07599 D21 -0.02758 0.00000 0.00001 0.00003 0.00004 -0.02754 D22 0.04540 0.00000 0.00002 0.00010 0.00012 0.04552 D23 -3.11014 0.00000 0.00002 0.00006 0.00008 -3.11006 D24 -3.13138 -0.00000 -0.00000 -0.00002 -0.00002 -3.13140 D25 -0.00373 -0.00000 -0.00000 -0.00006 -0.00006 -0.00379 D26 -0.48232 -0.00001 -0.00073 -0.00024 -0.00097 -0.48329 D27 2.69686 -0.00001 -0.00072 -0.00011 -0.00082 2.69604 D28 -0.03007 -0.00000 -0.00003 -0.00002 -0.00005 -0.03013 D29 3.12395 -0.00000 -0.00002 -0.00004 -0.00006 3.12390 D30 3.12570 0.00000 -0.00003 0.00002 -0.00001 3.12568 D31 -0.00346 -0.00000 -0.00002 0.00000 -0.00001 -0.00348 D32 3.13236 -0.00001 0.00001 -0.00029 -0.00028 3.13208 D33 -0.04097 -0.00001 0.00006 -0.00018 -0.00012 -0.04109 D34 -2.95770 0.00000 0.00029 0.00002 0.00032 -2.95738 D35 0.25119 0.00000 0.00026 0.00018 0.00044 0.25163 D36 0.21406 0.00000 0.00024 -0.00008 0.00016 0.21422 D37 -2.86024 0.00000 0.00021 0.00008 0.00029 -2.85995 D38 -3.05945 0.00000 -0.00007 0.00023 0.00016 -3.05929 D39 0.10991 0.00000 -0.00003 0.00018 0.00015 0.11006 D40 0.01653 0.00000 -0.00003 0.00008 0.00004 0.01657 D41 -3.09729 0.00000 0.00000 0.00002 0.00002 -3.09727 D42 3.08678 -0.00000 0.00004 -0.00017 -0.00013 3.08665 D43 -0.04574 -0.00000 0.00005 -0.00017 -0.00013 -0.04587 D44 0.00729 -0.00000 0.00001 -0.00002 -0.00001 0.00728 D45 -3.12523 -0.00000 0.00002 -0.00003 -0.00001 -3.12524 D46 -0.02936 -0.00000 0.00003 -0.00007 -0.00004 -0.02940 D47 3.12732 -0.00000 0.00003 -0.00003 -0.00000 3.12732 D48 3.08596 -0.00000 -0.00000 -0.00002 -0.00002 3.08594 D49 -0.04054 0.00000 -0.00001 0.00002 0.00002 -0.04052 D50 -2.60687 -0.00001 0.00014 -0.00056 -0.00042 -2.60729 D51 0.55732 0.00000 0.00011 -0.00049 -0.00038 0.55694 D52 0.56079 -0.00001 0.00017 -0.00060 -0.00043 0.56036 D53 -2.55821 0.00000 0.00014 -0.00054 -0.00040 -2.55860 D54 0.01789 0.00000 -0.00001 0.00001 0.00000 0.01789 D55 -3.12282 -0.00000 0.00003 -0.00004 -0.00002 -3.12284 D56 -3.13920 -0.00000 -0.00000 -0.00003 -0.00004 -3.13923 D57 0.00328 -0.00000 0.00003 -0.00008 -0.00005 0.00323 D58 0.00519 0.00000 -0.00002 0.00004 0.00003 0.00522 D59 3.13649 0.00000 -0.00003 0.00004 0.00001 3.13650 D60 -3.13730 0.00000 -0.00005 0.00010 0.00004 -3.13725 D61 -0.00599 0.00000 -0.00006 0.00009 0.00003 -0.00597 D62 -0.01813 -0.00000 0.00001 -0.00003 -0.00002 -0.01815 D63 3.11407 -0.00000 0.00001 -0.00003 -0.00002 3.11405 D64 3.13372 -0.00000 0.00002 -0.00003 -0.00000 3.13372 D65 -0.01727 -0.00000 0.00002 -0.00002 -0.00000 -0.01728 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002288 0.001800 NO RMS Displacement 0.000497 0.001200 YES Predicted change in Energy=-2.194200D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003728 0.009123 0.017961 2 8 0 0.003687 0.017915 1.438830 3 6 0 1.203976 0.008419 2.081652 4 6 0 1.145623 -0.003408 3.480192 5 6 0 2.305389 -0.007361 4.229364 6 6 0 3.564313 -0.005667 3.603064 7 6 0 3.607353 -0.033998 2.208566 8 6 0 2.445743 -0.009339 1.445555 9 1 0 2.521021 -0.015976 0.367387 10 1 0 4.575238 -0.062811 1.723519 11 7 0 4.790526 -0.021343 4.285869 12 6 0 4.892918 0.471281 5.457871 13 6 0 6.183625 0.438352 6.170222 14 6 0 6.345839 0.757860 7.528598 15 6 0 7.594733 0.806681 8.138550 16 6 0 8.726530 0.498890 7.402744 17 6 0 8.599626 0.165285 6.055130 18 6 0 7.353260 0.147190 5.453188 19 1 0 7.246386 -0.085523 4.402434 20 1 0 9.480245 -0.072329 5.470627 21 1 0 9.699649 0.518267 7.876781 22 1 0 7.656089 1.071721 9.184385 23 7 0 5.190864 1.029156 8.403920 24 8 0 5.355828 1.814265 9.329700 25 8 0 4.139730 0.438447 8.173483 26 1 0 4.057234 0.953754 5.961669 27 1 0 2.235264 -0.047256 5.309377 28 1 0 0.173857 -0.022137 3.957648 29 1 0 -1.051502 0.020268 -0.273896 30 1 0 0.495391 0.894087 -0.387940 31 1 0 0.473390 -0.892905 -0.376637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420915 0.000000 3 C 2.391103 1.361619 0.000000 4 C 3.648042 2.339152 1.399807 0.000000 5 C 4.802938 3.617396 2.413716 1.380700 0.000000 6 C 5.058073 4.166836 2.808217 2.421810 1.406110 7 C 4.223804 3.685322 2.407099 2.770935 2.404048 8 C 2.835185 2.442217 1.395320 2.414559 2.787346 9 H 2.548939 2.736076 2.161922 3.403151 3.868002 10 H 4.886822 4.581118 3.390979 3.853789 3.381501 11 N 6.418788 5.569650 4.209845 3.732929 2.485819 12 C 7.333714 6.345299 5.022090 4.263657 2.904072 13 C 8.736012 7.794516 6.457410 5.728253 4.359623 14 C 9.863432 8.823587 7.527924 6.634107 5.272167 15 C 11.149740 10.155412 8.841098 7.996722 6.627335 16 C 11.445187 10.577694 9.227318 8.550372 7.180368 17 C 10.511399 9.758182 8.396950 7.888024 6.555963 18 C 9.148007 8.375441 7.014285 6.515378 5.196406 19 H 8.473295 7.826260 6.473451 6.170623 4.944645 20 H 10.940016 10.298966 8.943617 8.569277 7.281725 21 H 12.497032 11.649431 10.296597 9.631900 8.261659 22 H 11.992717 10.939077 9.654490 8.722379 7.372018 23 N 9.917085 8.743106 7.543756 6.455483 5.179503 24 O 10.894580 9.702480 8.545943 7.432799 6.215861 25 O 9.157790 7.914497 6.775986 5.584523 4.372600 26 H 7.260263 6.145171 4.908082 3.943523 2.644539 27 H 5.745898 4.468257 3.388932 2.129591 1.083021 28 H 3.943812 2.524878 2.140430 1.082887 2.148831 29 H 1.087720 2.011680 3.261277 4.349838 5.616834 30 H 1.094092 2.084835 2.717607 4.023772 5.040654 31 H 1.094076 2.084738 2.718331 4.014752 5.035440 6 7 8 9 10 6 C 0.000000 7 C 1.395450 0.000000 8 C 2.430238 1.390012 0.000000 9 H 3.399731 2.137846 1.080814 0.000000 10 H 2.134930 1.083006 2.148225 2.461929 0.000000 11 N 1.403590 2.390658 3.683142 4.528265 2.571713 12 C 2.330876 3.530718 4.724230 5.637052 3.785706 13 C 3.694354 4.749212 6.041082 6.877062 4.755128 14 C 4.871312 6.035651 7.266551 8.155428 6.124335 15 C 6.121669 7.195183 8.483759 9.317205 7.143249 16 C 6.429668 7.312279 8.671487 9.395194 7.057077 17 C 5.603234 6.305439 7.690836 8.326627 5.916974 18 C 4.219294 4.959054 6.337929 7.017302 4.655313 19 H 3.768691 4.249503 5.638716 6.214139 3.783139 20 H 6.204070 6.718138 8.104900 8.630008 6.172521 21 H 7.495432 8.339647 9.708665 10.402361 8.028691 22 H 7.003895 8.141064 9.391799 10.261163 8.151278 23 N 5.173466 6.482300 7.552020 8.532657 6.796996 24 O 6.270250 7.561996 8.599643 9.576480 7.873165 25 O 4.627858 6.007234 6.952347 7.985103 6.484055 26 H 2.593546 3.906895 4.890781 5.881864 4.389038 27 H 2.163239 3.390845 3.869736 4.950343 4.281833 28 H 3.408987 3.853352 3.387069 4.289428 4.936105 29 H 6.028038 5.279251 3.897192 3.629804 5.971328 30 H 5.114289 4.157823 2.825200 2.345615 4.692447 31 H 5.116543 4.152435 2.826880 2.348482 4.682399 11 12 13 14 15 11 N 0.000000 12 C 1.275442 0.000000 13 C 2.388061 1.474602 0.000000 14 C 3.679871 2.545784 1.404843 0.000000 15 C 4.836565 3.820777 2.449736 1.390741 0.000000 16 C 5.047542 4.298822 2.826507 2.398040 1.384598 17 C 4.204088 3.766966 2.434106 2.757138 2.400383 18 C 2.821107 2.481600 1.402483 2.386449 2.775681 19 H 2.459462 2.638709 2.128140 3.360830 3.856933 20 H 4.837325 4.619442 3.408509 3.840437 3.383138 21 H 6.106170 5.381263 3.909111 3.380336 2.140648 22 H 5.779421 4.677878 3.413867 2.134688 1.080639 23 N 4.268743 3.013171 2.514763 1.474367 2.428683 24 O 5.397152 4.124190 3.544105 2.310861 2.728875 25 O 3.968437 2.818318 2.861916 2.320521 3.474746 26 H 2.072882 1.088559 2.197879 2.780531 4.156241 27 H 2.752745 2.711836 4.070188 4.740251 6.120241 28 H 4.628321 4.976310 6.420658 7.173105 8.557820 29 H 7.410970 8.269988 9.697861 10.776994 12.089048 30 H 6.413321 7.327381 8.693284 9.844688 11.095464 31 H 6.413754 7.445450 8.788651 9.985160 11.229895 16 17 18 19 20 16 C 0.000000 17 C 1.394081 0.000000 18 C 2.410463 1.384229 0.000000 19 H 3.396207 2.150713 1.081509 0.000000 20 H 2.151151 1.083325 2.138354 2.476154 0.000000 21 H 1.082611 2.157095 3.393676 4.295829 2.487271 22 H 2.155975 3.391774 3.855943 4.937016 4.292831 23 N 3.712744 4.228800 3.763062 4.634605 5.311898 24 O 4.099391 4.895321 4.668641 5.609041 5.955039 25 O 4.651497 4.944968 4.220380 4.913925 6.007281 26 H 4.907741 4.611263 3.431164 3.698918 5.541030 27 H 6.842295 6.411430 5.123707 5.092676 7.246819 28 H 9.235170 8.684937 7.335471 7.086784 9.428705 29 H 12.440650 11.542178 10.171314 9.525450 11.996908 30 H 11.340308 10.378965 9.039192 8.335661 10.769604 31 H 11.426731 10.417442 9.077514 8.328557 10.769739 21 22 23 24 25 21 H 0.000000 22 H 2.488429 0.000000 23 N 4.568153 2.586169 0.000000 24 O 4.760185 2.421505 1.225021 0.000000 25 O 5.568401 3.713184 1.227567 2.169932 0.000000 26 H 5.974457 4.832346 2.693583 3.710856 2.272546 27 H 7.913812 6.756711 4.412532 5.419057 3.473616 28 H 10.314666 9.192339 6.785640 7.686620 5.806337 29 H 13.500695 12.899099 10.737294 11.683379 9.923809 30 H 12.375993 11.955608 9.968075 10.904270 9.315942 31 H 12.459300 12.118748 10.151210 11.197318 9.397824 26 27 28 29 30 26 H 0.000000 27 H 2.178780 0.000000 28 H 4.477620 2.465197 0.000000 29 H 8.114977 6.479222 4.405595 0.000000 30 H 7.280647 6.030978 4.452750 1.780293 0.000000 31 H 7.511872 6.012493 4.431025 1.780375 1.787163 31 31 H 0.000000 Stoichiometry C14H12N2O3 Framework group C1[X(C14H12N2O3)] Deg. of freedom 87 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 6.548337 -0.234538 0.294895 2 8 0 5.518422 0.709687 0.036604 3 6 0 4.230908 0.269117 -0.010440 4 6 0 3.264146 1.242293 -0.289290 5 6 0 1.927345 0.902971 -0.353730 6 6 0 1.513185 -0.424746 -0.146884 7 6 0 2.491166 -1.391357 0.090801 8 6 0 3.837350 -1.056221 0.178003 9 1 0 4.563242 -1.831192 0.379642 10 1 0 2.178005 -2.419892 0.220990 11 7 0 0.179592 -0.858490 -0.205709 12 6 0 -0.779697 -0.062195 0.063424 13 6 0 -2.177369 -0.525947 -0.013391 14 6 0 -3.296554 0.320399 0.055216 15 6 0 -4.599025 -0.166782 0.074862 16 6 0 -4.819085 -1.531163 -0.009695 17 6 0 -3.730662 -2.398384 -0.091689 18 6 0 -2.438461 -1.902175 -0.082566 19 1 0 -1.586815 -2.567715 -0.120201 20 1 0 -3.893410 -3.467636 -0.153392 21 1 0 -5.831389 -1.914933 -0.012440 22 1 0 -5.418740 0.534182 0.141936 23 7 0 -3.157834 1.788076 0.076154 24 8 0 -4.008944 2.427312 0.682509 25 8 0 -2.216165 2.288306 -0.532080 26 1 0 -0.611661 0.964642 0.383315 27 1 0 1.200759 1.667101 -0.600945 28 1 0 3.589715 2.260041 -0.464895 29 1 0 7.477919 0.330231 0.288077 30 1 0 6.418312 -0.707474 1.272884 31 1 0 6.585751 -1.004537 -0.481444 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9761566 0.1489909 0.1306118 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 585 symmetry adapted basis functions of A symmetry. 585 basis functions, 894 primitive gaussians, 623 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1280.7259158755 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 585 RedAO= T EigKep= 1.06D-06 NBF= 585 NBsUse= 584 1.00D-06 EigRej= 6.22D-07 NBFU= 584 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384976/Gau-120299.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000005 0.000002 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) = -876.029377795 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0039 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 0.000002294 0.000000876 -0.000002989 2 8 -0.000000267 0.000000796 0.000003773 3 6 -0.000004291 -0.000000510 -0.000000478 4 6 -0.000007745 0.000001390 -0.000003824 5 6 0.000008474 0.000001451 0.000004932 6 6 0.000000449 0.000000707 -0.000005626 7 6 0.000006019 0.000000127 0.000002891 8 6 -0.000000938 -0.000000206 -0.000002266 9 1 0.000000756 -0.000000307 -0.000001824 10 1 0.000000783 -0.000000912 -0.000001742 11 7 -0.000001834 0.000003214 0.000012537 12 6 -0.000000313 -0.000019151 -0.000019634 13 6 0.000002314 0.000004954 0.000010611 14 6 -0.000019395 0.000001898 0.000003377 15 6 0.000017761 -0.000002439 -0.000010481 16 6 -0.000003170 0.000001642 0.000015675 17 6 0.000000109 -0.000003181 -0.000012245 18 6 0.000002357 -0.000000195 -0.000000548 19 1 -0.000001146 -0.000002378 -0.000002751 20 1 0.000000761 -0.000003478 -0.000001166 21 1 0.000001538 0.000001201 0.000000912 22 1 -0.000002304 0.000000668 0.000004621 23 7 0.000000640 0.000006425 0.000006880 24 8 0.000001034 -0.000008187 -0.000007779 25 8 0.000004144 0.000002455 -0.000002399 26 1 -0.000002298 0.000010069 0.000005373 27 1 -0.000001512 0.000001220 0.000002300 28 1 -0.000000686 0.000000962 0.000002859 29 1 -0.000003941 0.000000825 -0.000000772 30 1 0.000000600 0.000002065 -0.000000444 31 1 -0.000000195 -0.000002003 0.000000229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019634 RMS 0.000005787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013104 RMS 0.000003041 Search for a local minimum. Step number 10 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 DE= -2.05D-08 DEPred=-2.19D-08 R= 9.33D-01 Trust test= 9.33D-01 RLast= 1.72D-03 DXMaxT set to 2.46D-01 ITU= 0 0 0 1 1 1 0 -1 1 0 Eigenvalues --- 0.00471 0.00555 0.01341 0.01436 0.01649 Eigenvalues --- 0.01749 0.01964 0.02030 0.02065 0.02090 Eigenvalues --- 0.02098 0.02104 0.02119 0.02130 0.02136 Eigenvalues --- 0.02145 0.02150 0.02166 0.02177 0.02186 Eigenvalues --- 0.02190 0.02192 0.02210 0.03268 0.04619 Eigenvalues --- 0.10076 0.10670 0.11103 0.15731 0.15842 Eigenvalues --- 0.15897 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16024 0.16054 0.16281 Eigenvalues --- 0.21503 0.21863 0.22011 0.22331 0.22968 Eigenvalues --- 0.23995 0.24244 0.24586 0.24692 0.24957 Eigenvalues --- 0.25036 0.25135 0.26275 0.30396 0.33840 Eigenvalues --- 0.33912 0.34204 0.34643 0.35088 0.35236 Eigenvalues --- 0.35283 0.35316 0.35334 0.35378 0.35498 Eigenvalues --- 0.35529 0.35627 0.36591 0.38196 0.41117 Eigenvalues --- 0.41705 0.41802 0.42311 0.43883 0.44709 Eigenvalues --- 0.45196 0.45776 0.46048 0.46405 0.47208 Eigenvalues --- 0.50386 0.52216 0.52599 0.56656 0.72667 Eigenvalues --- 0.87118 0.90390 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-4.20643580D-09. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.55060 -0.59185 0.04125 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00015945 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68514 0.00000 -0.00001 0.00001 -0.00000 2.68514 R2 2.05549 0.00000 0.00001 0.00000 0.00001 2.05550 R3 2.06753 0.00000 0.00000 -0.00000 0.00000 2.06754 R4 2.06750 0.00000 0.00000 -0.00000 0.00000 2.06751 R5 2.57309 0.00000 0.00001 0.00000 0.00001 2.57310 R6 2.64525 0.00000 -0.00001 0.00001 -0.00001 2.64525 R7 2.63677 0.00001 0.00001 0.00000 0.00001 2.63678 R8 2.60914 0.00001 0.00001 0.00001 0.00002 2.60916 R9 2.04636 0.00000 0.00000 -0.00000 0.00000 2.04636 R10 2.65716 0.00000 0.00001 -0.00001 -0.00000 2.65716 R11 2.04661 0.00000 -0.00000 0.00000 0.00000 2.04662 R12 2.63702 0.00000 -0.00001 0.00001 -0.00000 2.63701 R13 2.65240 0.00000 0.00003 -0.00001 0.00001 2.65241 R14 2.62674 0.00001 0.00000 0.00001 0.00001 2.62675 R15 2.04658 0.00000 0.00000 -0.00000 0.00000 2.04659 R16 2.04244 0.00000 0.00000 -0.00000 0.00000 2.04244 R17 2.41024 -0.00001 0.00000 -0.00001 -0.00001 2.41023 R18 2.78659 0.00001 -0.00000 0.00002 0.00002 2.78661 R19 2.05708 0.00001 0.00000 0.00001 0.00001 2.05709 R20 2.65477 -0.00000 0.00001 -0.00001 0.00001 2.65478 R21 2.65031 0.00001 -0.00000 0.00001 0.00001 2.65032 R22 2.62812 0.00001 0.00001 0.00002 0.00002 2.62814 R23 2.78615 -0.00001 -0.00002 -0.00001 -0.00003 2.78612 R24 2.61651 -0.00000 -0.00001 -0.00001 -0.00002 2.61649 R25 2.04211 0.00000 0.00001 0.00000 0.00001 2.04212 R26 2.63443 0.00001 0.00001 0.00001 0.00002 2.63445 R27 2.04584 0.00000 0.00000 0.00000 0.00000 2.04584 R28 2.61581 0.00000 0.00000 -0.00000 -0.00000 2.61581 R29 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 R30 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 R31 2.31495 -0.00001 -0.00000 -0.00001 -0.00001 2.31495 R32 2.31976 -0.00000 -0.00000 -0.00000 -0.00000 2.31976 A1 1.84759 -0.00000 0.00001 -0.00001 0.00000 1.84759 A2 1.94292 -0.00000 0.00000 0.00000 0.00000 1.94293 A3 1.94280 -0.00000 0.00000 -0.00000 0.00000 1.94280 A4 1.90880 0.00000 -0.00001 -0.00000 -0.00001 1.90880 A5 1.90896 0.00000 -0.00001 -0.00000 -0.00001 1.90895 A6 1.91147 0.00000 -0.00001 0.00001 0.00000 1.91148 A7 2.06763 0.00000 0.00000 0.00002 0.00002 2.06765 A8 2.02082 -0.00000 0.00000 0.00000 0.00000 2.02082 A9 2.17654 0.00000 -0.00001 0.00001 0.00000 2.17654 A10 2.08571 -0.00000 0.00001 -0.00001 -0.00000 2.08571 A11 2.10264 -0.00000 -0.00001 0.00001 -0.00001 2.10263 A12 2.06925 0.00000 0.00001 0.00001 0.00002 2.06926 A13 2.11122 -0.00000 0.00000 -0.00001 -0.00001 2.11121 A14 2.10641 0.00000 0.00001 -0.00000 0.00000 2.10642 A15 2.07923 -0.00000 -0.00000 0.00000 0.00000 2.07924 A16 2.09693 0.00000 -0.00000 -0.00000 -0.00001 2.09692 A17 2.06315 0.00000 0.00000 0.00001 0.00001 2.06316 A18 2.17182 -0.00000 -0.00000 -0.00003 -0.00004 2.17178 A19 2.04763 0.00000 -0.00000 0.00003 0.00003 2.04766 A20 2.12048 -0.00000 -0.00001 -0.00000 -0.00001 2.12046 A21 2.06652 0.00000 0.00001 0.00001 0.00002 2.06654 A22 2.09610 -0.00000 -0.00000 -0.00000 -0.00001 2.09610 A23 2.08714 0.00000 0.00001 0.00000 0.00001 2.08714 A24 2.11394 0.00000 -0.00000 0.00000 -0.00000 2.11394 A25 2.08204 -0.00000 -0.00000 -0.00000 -0.00001 2.08204 A26 2.10928 0.00000 0.00002 -0.00002 -0.00000 2.10928 A27 2.10081 0.00000 -0.00001 0.00002 0.00001 2.10082 A28 2.13511 0.00000 0.00001 -0.00001 0.00000 2.13511 A29 2.04686 -0.00001 -0.00000 -0.00002 -0.00002 2.04684 A30 2.16892 0.00000 0.00003 0.00001 0.00003 2.16895 A31 2.08017 -0.00001 -0.00004 -0.00001 -0.00004 2.08012 A32 2.03227 0.00000 0.00001 0.00000 0.00001 2.03228 A33 2.13619 -0.00000 -0.00002 -0.00001 -0.00003 2.13616 A34 2.12404 0.00000 0.00002 0.00000 0.00002 2.12406 A35 2.02264 0.00000 0.00000 0.00001 0.00001 2.02266 A36 2.08653 0.00000 0.00002 0.00002 0.00003 2.08656 A37 2.07607 -0.00001 -0.00002 -0.00002 -0.00004 2.07604 A38 2.12048 0.00000 -0.00000 0.00001 0.00000 2.12048 A39 2.08575 -0.00000 -0.00000 -0.00000 -0.00001 2.08574 A40 2.09218 -0.00000 -0.00001 0.00000 -0.00001 2.09217 A41 2.10526 0.00000 0.00001 0.00000 0.00001 2.10527 A42 2.10071 -0.00000 -0.00001 -0.00001 -0.00001 2.10069 A43 2.09445 0.00000 0.00001 0.00000 0.00002 2.09447 A44 2.08798 0.00000 -0.00001 0.00000 -0.00000 2.08798 A45 2.12454 0.00000 0.00001 0.00001 0.00001 2.12455 A46 2.04764 -0.00000 -0.00000 -0.00001 -0.00001 2.04763 A47 2.11097 -0.00000 -0.00000 -0.00000 -0.00001 2.11096 A48 2.05004 0.00000 0.00001 -0.00000 0.00001 2.05005 A49 2.06098 -0.00000 0.00002 -0.00002 -0.00001 2.06097 A50 2.17192 0.00000 -0.00003 0.00003 -0.00000 2.17192 D1 -3.14047 0.00000 0.00000 0.00001 0.00001 -3.14046 D2 -1.06795 -0.00000 0.00001 0.00000 0.00001 -1.06794 D3 1.07008 0.00000 0.00000 0.00001 0.00002 1.07009 D4 -3.12476 -0.00000 0.00002 -0.00004 -0.00002 -3.12478 D5 0.00017 0.00000 -0.00002 0.00002 0.00000 0.00017 D6 -3.13628 0.00000 -0.00001 0.00003 0.00002 -3.13626 D7 0.01876 0.00000 0.00000 0.00002 0.00003 0.01878 D8 0.02105 -0.00000 0.00002 -0.00002 -0.00000 0.02105 D9 -3.10709 -0.00000 0.00004 -0.00003 0.00000 -3.10709 D10 -3.12809 -0.00000 0.00002 -0.00003 -0.00001 -3.12809 D11 0.00084 -0.00000 0.00002 -0.00003 -0.00001 0.00083 D12 -0.00373 0.00000 -0.00002 0.00003 0.00001 -0.00372 D13 3.12519 0.00000 -0.00001 0.00003 0.00001 3.12521 D14 -0.00502 -0.00000 0.00002 -0.00003 -0.00001 -0.00503 D15 -3.10912 -0.00000 0.00002 -0.00002 0.00000 -3.10912 D16 3.12280 -0.00000 0.00000 -0.00002 -0.00002 3.12278 D17 0.01870 -0.00000 0.00001 -0.00002 -0.00001 0.01869 D18 -0.02773 0.00000 -0.00006 0.00007 0.00001 -0.02772 D19 -3.13127 0.00000 0.00002 -0.00000 0.00002 -3.13125 D20 3.07599 0.00000 -0.00006 0.00007 0.00000 3.07600 D21 -0.02754 0.00000 0.00002 -0.00001 0.00001 -0.02753 D22 0.04552 -0.00000 0.00007 -0.00007 -0.00000 0.04552 D23 -3.11006 -0.00000 0.00004 -0.00004 0.00000 -3.11006 D24 -3.13140 -0.00000 -0.00001 0.00000 -0.00001 -3.13141 D25 -0.00379 -0.00000 -0.00004 0.00003 -0.00001 -0.00380 D26 -0.48329 0.00000 -0.00046 0.00023 -0.00023 -0.48352 D27 2.69604 0.00000 -0.00037 0.00016 -0.00022 2.69583 D28 -0.03013 0.00000 -0.00003 0.00002 -0.00001 -0.03014 D29 3.12390 -0.00000 -0.00003 0.00002 -0.00001 3.12389 D30 3.12568 -0.00000 -0.00000 -0.00001 -0.00002 3.12567 D31 -0.00348 -0.00000 -0.00000 -0.00001 -0.00002 -0.00349 D32 3.13208 0.00001 -0.00017 0.00027 0.00010 3.13218 D33 -0.04109 -0.00000 -0.00008 0.00006 -0.00002 -0.04110 D34 -2.95738 -0.00000 0.00015 0.00006 0.00021 -2.95717 D35 0.25163 -0.00000 0.00022 0.00001 0.00022 0.25185 D36 0.21422 0.00000 0.00006 0.00027 0.00032 0.21455 D37 -2.85995 0.00000 0.00013 0.00021 0.00034 -2.85961 D38 -3.05929 0.00000 0.00010 -0.00002 0.00008 -3.05921 D39 0.11006 0.00000 0.00008 0.00005 0.00013 0.11019 D40 0.01657 0.00000 0.00003 0.00004 0.00006 0.01663 D41 -3.09727 0.00000 0.00001 0.00010 0.00011 -3.09715 D42 3.08665 -0.00000 -0.00007 -0.00000 -0.00008 3.08658 D43 -0.04587 -0.00000 -0.00007 0.00001 -0.00006 -0.04592 D44 0.00728 -0.00000 -0.00001 -0.00006 -0.00006 0.00721 D45 -3.12524 -0.00000 -0.00001 -0.00004 -0.00004 -3.12529 D46 -0.02940 -0.00000 -0.00002 0.00001 -0.00001 -0.02941 D47 3.12732 0.00000 -0.00001 0.00002 0.00001 3.12734 D48 3.08594 -0.00000 -0.00001 -0.00005 -0.00006 3.08588 D49 -0.04052 -0.00000 0.00001 -0.00005 -0.00004 -0.04056 D50 -2.60729 -0.00000 -0.00023 -0.00024 -0.00047 -2.60776 D51 0.55694 -0.00000 -0.00021 -0.00024 -0.00046 0.55648 D52 0.56036 -0.00000 -0.00025 -0.00017 -0.00042 0.55994 D53 -2.55860 -0.00000 -0.00023 -0.00018 -0.00041 -2.55901 D54 0.01789 -0.00000 0.00000 -0.00004 -0.00004 0.01785 D55 -3.12284 -0.00000 -0.00001 -0.00003 -0.00004 -3.12288 D56 -3.13923 -0.00000 -0.00002 -0.00005 -0.00007 -3.13930 D57 0.00323 -0.00000 -0.00003 -0.00003 -0.00006 0.00317 D58 0.00522 0.00000 0.00001 0.00003 0.00004 0.00526 D59 3.13650 0.00000 0.00001 0.00004 0.00005 3.13655 D60 -3.13725 0.00000 0.00003 0.00001 0.00004 -3.13721 D61 -0.00597 0.00000 0.00002 0.00003 0.00005 -0.00592 D62 -0.01815 0.00000 -0.00001 0.00003 0.00002 -0.01813 D63 3.11405 0.00000 -0.00001 0.00001 -0.00001 3.11404 D64 3.13372 -0.00000 -0.00000 0.00001 0.00001 3.13372 D65 -0.01728 -0.00000 -0.00000 -0.00001 -0.00001 -0.01729 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000923 0.001800 YES RMS Displacement 0.000159 0.001200 YES Predicted change in Energy=-5.461236D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4209 -DE/DX = 0.0 ! ! R2 R(1,29) 1.0877 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0941 -DE/DX = 0.0 ! ! R4 R(1,31) 1.0941 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3616 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3998 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3953 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3807 -DE/DX = 0.0 ! ! R9 R(4,28) 1.0829 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4061 -DE/DX = 0.0 ! ! R11 R(5,27) 1.083 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3954 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4036 -DE/DX = 0.0 ! ! R14 R(7,8) 1.39 -DE/DX = 0.0 ! ! R15 R(7,10) 1.083 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0808 -DE/DX = 0.0 ! ! R17 R(11,12) 1.2754 -DE/DX = 0.0 ! ! R18 R(12,13) 1.4746 -DE/DX = 0.0 ! ! R19 R(12,26) 1.0886 -DE/DX = 0.0 ! ! R20 R(13,14) 1.4048 -DE/DX = 0.0 ! ! R21 R(13,18) 1.4025 -DE/DX = 0.0 ! ! R22 R(14,15) 1.3907 -DE/DX = 0.0 ! ! R23 R(14,23) 1.4744 -DE/DX = 0.0 ! ! R24 R(15,16) 1.3846 -DE/DX = 0.0 ! ! R25 R(15,22) 1.0806 -DE/DX = 0.0 ! ! R26 R(16,17) 1.3941 -DE/DX = 0.0 ! ! R27 R(16,21) 1.0826 -DE/DX = 0.0 ! ! R28 R(17,18) 1.3842 -DE/DX = 0.0 ! ! R29 R(17,20) 1.0833 -DE/DX = 0.0 ! ! R30 R(18,19) 1.0815 -DE/DX = 0.0 ! ! R31 R(23,24) 1.225 -DE/DX = 0.0 ! ! R32 R(23,25) 1.2276 -DE/DX = 0.0 ! ! A1 A(2,1,29) 105.8592 -DE/DX = 0.0 ! ! A2 A(2,1,30) 111.3212 -DE/DX = 0.0 ! ! A3 A(2,1,31) 111.3142 -DE/DX = 0.0 ! ! A4 A(29,1,30) 109.3665 -DE/DX = 0.0 ! ! A5 A(29,1,31) 109.3751 -DE/DX = 0.0 ! ! A6 A(30,1,31) 109.5194 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.4664 -DE/DX = 0.0 ! ! A8 A(2,3,4) 115.7844 -DE/DX = 0.0 ! ! A9 A(2,3,8) 124.7066 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.5023 -DE/DX = 0.0 ! ! A11 A(3,4,5) 120.4722 -DE/DX = 0.0 ! ! A12 A(3,4,28) 118.5592 -DE/DX = 0.0 ! ! A13 A(5,4,28) 120.964 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.6886 -DE/DX = 0.0 ! ! A15 A(4,5,27) 119.1313 -DE/DX = 0.0 ! ! A16 A(6,5,27) 120.1451 -DE/DX = 0.0 ! ! A17 A(5,6,7) 118.2097 -DE/DX = 0.0 ! ! A18 A(5,6,11) 124.436 -DE/DX = 0.0 ! ! A19 A(7,6,11) 117.3204 -DE/DX = 0.0 ! ! A20 A(6,7,8) 121.4943 -DE/DX = 0.0 ! ! A21 A(6,7,10) 118.403 -DE/DX = 0.0 ! ! A22 A(8,7,10) 120.0978 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.5841 -DE/DX = 0.0 ! ! A24 A(3,8,9) 121.1196 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.2924 -DE/DX = 0.0 ! ! A26 A(6,11,12) 120.853 -DE/DX = 0.0 ! ! A27 A(11,12,13) 120.3675 -DE/DX = 0.0 ! ! A28 A(11,12,26) 122.3328 -DE/DX = 0.0 ! ! A29 A(13,12,26) 117.2763 -DE/DX = 0.0 ! ! A30 A(12,13,14) 124.2698 -DE/DX = 0.0 ! ! A31 A(12,13,18) 119.1847 -DE/DX = 0.0 ! ! A32 A(14,13,18) 116.4405 -DE/DX = 0.0 ! ! A33 A(13,14,15) 122.3947 -DE/DX = 0.0 ! ! A34 A(13,14,23) 121.6987 -DE/DX = 0.0 ! ! A35 A(15,14,23) 115.889 -DE/DX = 0.0 ! ! A36 A(14,15,16) 119.5493 -DE/DX = 0.0 ! ! A37 A(14,15,22) 118.9503 -DE/DX = 0.0 ! ! A38 A(16,15,22) 121.4945 -DE/DX = 0.0 ! ! A39 A(15,16,17) 119.5047 -DE/DX = 0.0 ! ! A40 A(15,16,21) 119.8729 -DE/DX = 0.0 ! ! A41 A(17,16,21) 120.6224 -DE/DX = 0.0 ! ! A42 A(16,17,18) 120.3616 -DE/DX = 0.0 ! ! A43 A(16,17,20) 120.0034 -DE/DX = 0.0 ! ! A44 A(18,17,20) 119.6324 -DE/DX = 0.0 ! ! A45 A(13,18,17) 121.7272 -DE/DX = 0.0 ! ! A46 A(13,18,19) 117.3213 -DE/DX = 0.0 ! ! A47 A(17,18,19) 120.9494 -DE/DX = 0.0 ! ! A48 A(14,23,24) 117.4587 -DE/DX = 0.0 ! ! A49 A(14,23,25) 118.0854 -DE/DX = 0.0 ! ! A50 A(24,23,25) 124.442 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -179.9358 -DE/DX = 0.0 ! ! D2 D(30,1,2,3) -61.1889 -DE/DX = 0.0 ! ! D3 D(31,1,2,3) 61.3108 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -179.0354 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 0.0098 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) -179.6955 -DE/DX = 0.0 ! ! D7 D(2,3,4,28) 1.0748 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) 1.2063 -DE/DX = 0.0 ! ! D9 D(8,3,4,28) -178.0234 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) -179.2261 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) 0.0482 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) -0.214 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) 179.0603 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) -0.2876 -DE/DX = 0.0 ! ! D15 D(3,4,5,27) -178.1397 -DE/DX = 0.0 ! ! D16 D(28,4,5,6) 178.9234 -DE/DX = 0.0 ! ! D17 D(28,4,5,27) 1.0713 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) -1.5889 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) -179.4085 -DE/DX = 0.0 ! ! D20 D(27,5,6,7) 176.2415 -DE/DX = 0.0 ! ! D21 D(27,5,6,11) -1.5781 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 2.608 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) -178.1934 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) -179.4161 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) -0.2174 -DE/DX = 0.0 ! ! D26 D(5,6,11,12) -27.6908 -DE/DX = 0.0 ! ! D27 D(7,6,11,12) 154.4719 -DE/DX = 0.0 ! ! D28 D(6,7,8,3) -1.7262 -DE/DX = 0.0 ! ! D29 D(6,7,8,9) 178.9862 -DE/DX = 0.0 ! ! D30 D(10,7,8,3) 179.0885 -DE/DX = 0.0 ! ! D31 D(10,7,8,9) -0.1991 -DE/DX = 0.0 ! ! D32 D(6,11,12,13) 179.4548 -DE/DX = 0.0 ! ! D33 D(6,11,12,26) -2.354 -DE/DX = 0.0 ! ! D34 D(11,12,13,14) -169.4455 -DE/DX = 0.0 ! ! D35 D(11,12,13,18) 14.4172 -DE/DX = 0.0 ! ! D36 D(26,12,13,14) 12.2741 -DE/DX = 0.0 ! ! D37 D(26,12,13,18) -163.8632 -DE/DX = 0.0 ! ! D38 D(12,13,14,15) -175.2844 -DE/DX = 0.0 ! ! D39 D(12,13,14,23) 6.306 -DE/DX = 0.0 ! ! D40 D(18,13,14,15) 0.9493 -DE/DX = 0.0 ! ! D41 D(18,13,14,23) -177.4602 -DE/DX = 0.0 ! ! D42 D(12,13,18,17) 176.8523 -DE/DX = 0.0 ! ! D43 D(12,13,18,19) -2.6279 -DE/DX = 0.0 ! ! D44 D(14,13,18,17) 0.417 -DE/DX = 0.0 ! ! D45 D(14,13,18,19) -179.0632 -DE/DX = 0.0 ! ! D46 D(13,14,15,16) -1.6845 -DE/DX = 0.0 ! ! D47 D(13,14,15,22) 179.1824 -DE/DX = 0.0 ! ! D48 D(23,14,15,16) 176.8114 -DE/DX = 0.0 ! ! D49 D(23,14,15,22) -2.3217 -DE/DX = 0.0 ! ! D50 D(13,14,23,24) -149.3867 -DE/DX = 0.0 ! ! D51 D(13,14,23,25) 31.9101 -DE/DX = 0.0 ! ! D52 D(15,14,23,24) 32.106 -DE/DX = 0.0 ! ! D53 D(15,14,23,25) -146.5972 -DE/DX = 0.0 ! ! D54 D(14,15,16,17) 1.0249 -DE/DX = 0.0 ! ! D55 D(14,15,16,21) -178.9253 -DE/DX = 0.0 ! ! D56 D(22,15,16,17) -179.8647 -DE/DX = 0.0 ! ! D57 D(22,15,16,21) 0.1851 -DE/DX = 0.0 ! ! D58 D(15,16,17,18) 0.299 -DE/DX = 0.0 ! ! D59 D(15,16,17,20) 179.7083 -DE/DX = 0.0 ! ! D60 D(21,16,17,18) -179.7512 -DE/DX = 0.0 ! ! D61 D(21,16,17,20) -0.3419 -DE/DX = 0.0 ! ! D62 D(16,17,18,13) -1.0397 -DE/DX = 0.0 ! ! D63 D(16,17,18,19) 178.4217 -DE/DX = 0.0 ! ! D64 D(20,17,18,13) 179.5487 -DE/DX = 0.0 ! ! D65 D(20,17,18,19) -0.9898 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003728 0.009123 0.017961 2 8 0 0.003687 0.017915 1.438830 3 6 0 1.203976 0.008419 2.081652 4 6 0 1.145623 -0.003408 3.480192 5 6 0 2.305389 -0.007361 4.229364 6 6 0 3.564313 -0.005667 3.603064 7 6 0 3.607353 -0.033998 2.208566 8 6 0 2.445743 -0.009339 1.445555 9 1 0 2.521021 -0.015976 0.367387 10 1 0 4.575238 -0.062811 1.723519 11 7 0 4.790526 -0.021343 4.285869 12 6 0 4.892918 0.471281 5.457871 13 6 0 6.183625 0.438352 6.170222 14 6 0 6.345839 0.757860 7.528598 15 6 0 7.594733 0.806681 8.138550 16 6 0 8.726530 0.498890 7.402744 17 6 0 8.599626 0.165285 6.055130 18 6 0 7.353260 0.147190 5.453188 19 1 0 7.246386 -0.085523 4.402434 20 1 0 9.480245 -0.072329 5.470627 21 1 0 9.699649 0.518267 7.876781 22 1 0 7.656089 1.071721 9.184385 23 7 0 5.190864 1.029156 8.403920 24 8 0 5.355828 1.814265 9.329700 25 8 0 4.139730 0.438447 8.173483 26 1 0 4.057234 0.953754 5.961669 27 1 0 2.235264 -0.047256 5.309377 28 1 0 0.173857 -0.022137 3.957648 29 1 0 -1.051502 0.020268 -0.273896 30 1 0 0.495391 0.894087 -0.387940 31 1 0 0.473390 -0.892905 -0.376637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420915 0.000000 3 C 2.391103 1.361619 0.000000 4 C 3.648042 2.339152 1.399807 0.000000 5 C 4.802938 3.617396 2.413716 1.380700 0.000000 6 C 5.058073 4.166836 2.808217 2.421810 1.406110 7 C 4.223804 3.685322 2.407099 2.770935 2.404048 8 C 2.835185 2.442217 1.395320 2.414559 2.787346 9 H 2.548939 2.736076 2.161922 3.403151 3.868002 10 H 4.886822 4.581118 3.390979 3.853789 3.381501 11 N 6.418788 5.569650 4.209845 3.732929 2.485819 12 C 7.333714 6.345299 5.022090 4.263657 2.904072 13 C 8.736012 7.794516 6.457410 5.728253 4.359623 14 C 9.863432 8.823587 7.527924 6.634107 5.272167 15 C 11.149740 10.155412 8.841098 7.996722 6.627335 16 C 11.445187 10.577694 9.227318 8.550372 7.180368 17 C 10.511399 9.758182 8.396950 7.888024 6.555963 18 C 9.148007 8.375441 7.014285 6.515378 5.196406 19 H 8.473295 7.826260 6.473451 6.170623 4.944645 20 H 10.940016 10.298966 8.943617 8.569277 7.281725 21 H 12.497032 11.649431 10.296597 9.631900 8.261659 22 H 11.992717 10.939077 9.654490 8.722379 7.372018 23 N 9.917085 8.743106 7.543756 6.455483 5.179503 24 O 10.894580 9.702480 8.545943 7.432799 6.215861 25 O 9.157790 7.914497 6.775986 5.584523 4.372600 26 H 7.260263 6.145171 4.908082 3.943523 2.644539 27 H 5.745898 4.468257 3.388932 2.129591 1.083021 28 H 3.943812 2.524878 2.140430 1.082887 2.148831 29 H 1.087720 2.011680 3.261277 4.349838 5.616834 30 H 1.094092 2.084835 2.717607 4.023772 5.040654 31 H 1.094076 2.084738 2.718331 4.014752 5.035440 6 7 8 9 10 6 C 0.000000 7 C 1.395450 0.000000 8 C 2.430238 1.390012 0.000000 9 H 3.399731 2.137846 1.080814 0.000000 10 H 2.134930 1.083006 2.148225 2.461929 0.000000 11 N 1.403590 2.390658 3.683142 4.528265 2.571713 12 C 2.330876 3.530718 4.724230 5.637052 3.785706 13 C 3.694354 4.749212 6.041082 6.877062 4.755128 14 C 4.871312 6.035651 7.266551 8.155428 6.124335 15 C 6.121669 7.195183 8.483759 9.317205 7.143249 16 C 6.429668 7.312279 8.671487 9.395194 7.057077 17 C 5.603234 6.305439 7.690836 8.326627 5.916974 18 C 4.219294 4.959054 6.337929 7.017302 4.655313 19 H 3.768691 4.249503 5.638716 6.214139 3.783139 20 H 6.204070 6.718138 8.104900 8.630008 6.172521 21 H 7.495432 8.339647 9.708665 10.402361 8.028691 22 H 7.003895 8.141064 9.391799 10.261163 8.151278 23 N 5.173466 6.482300 7.552020 8.532657 6.796996 24 O 6.270250 7.561996 8.599643 9.576480 7.873165 25 O 4.627858 6.007234 6.952347 7.985103 6.484055 26 H 2.593546 3.906895 4.890781 5.881864 4.389038 27 H 2.163239 3.390845 3.869736 4.950343 4.281833 28 H 3.408987 3.853352 3.387069 4.289428 4.936105 29 H 6.028038 5.279251 3.897192 3.629804 5.971328 30 H 5.114289 4.157823 2.825200 2.345615 4.692447 31 H 5.116543 4.152435 2.826880 2.348482 4.682399 11 12 13 14 15 11 N 0.000000 12 C 1.275442 0.000000 13 C 2.388061 1.474602 0.000000 14 C 3.679871 2.545784 1.404843 0.000000 15 C 4.836565 3.820777 2.449736 1.390741 0.000000 16 C 5.047542 4.298822 2.826507 2.398040 1.384598 17 C 4.204088 3.766966 2.434106 2.757138 2.400383 18 C 2.821107 2.481600 1.402483 2.386449 2.775681 19 H 2.459462 2.638709 2.128140 3.360830 3.856933 20 H 4.837325 4.619442 3.408509 3.840437 3.383138 21 H 6.106170 5.381263 3.909111 3.380336 2.140648 22 H 5.779421 4.677878 3.413867 2.134688 1.080639 23 N 4.268743 3.013171 2.514763 1.474367 2.428683 24 O 5.397152 4.124190 3.544105 2.310861 2.728875 25 O 3.968437 2.818318 2.861916 2.320521 3.474746 26 H 2.072882 1.088559 2.197879 2.780531 4.156241 27 H 2.752745 2.711836 4.070188 4.740251 6.120241 28 H 4.628321 4.976310 6.420658 7.173105 8.557820 29 H 7.410970 8.269988 9.697861 10.776994 12.089048 30 H 6.413321 7.327381 8.693284 9.844688 11.095464 31 H 6.413754 7.445450 8.788651 9.985160 11.229895 16 17 18 19 20 16 C 0.000000 17 C 1.394081 0.000000 18 C 2.410463 1.384229 0.000000 19 H 3.396207 2.150713 1.081509 0.000000 20 H 2.151151 1.083325 2.138354 2.476154 0.000000 21 H 1.082611 2.157095 3.393676 4.295829 2.487271 22 H 2.155975 3.391774 3.855943 4.937016 4.292831 23 N 3.712744 4.228800 3.763062 4.634605 5.311898 24 O 4.099391 4.895321 4.668641 5.609041 5.955039 25 O 4.651497 4.944968 4.220380 4.913925 6.007281 26 H 4.907741 4.611263 3.431164 3.698918 5.541030 27 H 6.842295 6.411430 5.123707 5.092676 7.246819 28 H 9.235170 8.684937 7.335471 7.086784 9.428705 29 H 12.440650 11.542178 10.171314 9.525450 11.996908 30 H 11.340308 10.378965 9.039192 8.335661 10.769604 31 H 11.426731 10.417442 9.077514 8.328557 10.769739 21 22 23 24 25 21 H 0.000000 22 H 2.488429 0.000000 23 N 4.568153 2.586169 0.000000 24 O 4.760185 2.421505 1.225021 0.000000 25 O 5.568401 3.713184 1.227567 2.169932 0.000000 26 H 5.974457 4.832346 2.693583 3.710856 2.272546 27 H 7.913812 6.756711 4.412532 5.419057 3.473616 28 H 10.314666 9.192339 6.785640 7.686620 5.806337 29 H 13.500695 12.899099 10.737294 11.683379 9.923809 30 H 12.375993 11.955608 9.968075 10.904270 9.315942 31 H 12.459300 12.118748 10.151210 11.197318 9.397824 26 27 28 29 30 26 H 0.000000 27 H 2.178780 0.000000 28 H 4.477620 2.465197 0.000000 29 H 8.114977 6.479222 4.405595 0.000000 30 H 7.280647 6.030978 4.452750 1.780293 0.000000 31 H 7.511872 6.012493 4.431025 1.780375 1.787163 31 31 H 0.000000 Stoichiometry C14H12N2O3 Framework group C1[X(C14H12N2O3)] Deg. of freedom 87 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 6.548337 -0.234538 0.294895 2 8 0 5.518422 0.709687 0.036604 3 6 0 4.230908 0.269117 -0.010440 4 6 0 3.264146 1.242293 -0.289290 5 6 0 1.927345 0.902971 -0.353730 6 6 0 1.513185 -0.424746 -0.146884 7 6 0 2.491166 -1.391357 0.090801 8 6 0 3.837350 -1.056221 0.178003 9 1 0 4.563242 -1.831192 0.379642 10 1 0 2.178005 -2.419892 0.220990 11 7 0 0.179592 -0.858490 -0.205709 12 6 0 -0.779697 -0.062195 0.063424 13 6 0 -2.177369 -0.525947 -0.013391 14 6 0 -3.296554 0.320399 0.055216 15 6 0 -4.599025 -0.166782 0.074862 16 6 0 -4.819085 -1.531163 -0.009695 17 6 0 -3.730662 -2.398384 -0.091689 18 6 0 -2.438461 -1.902175 -0.082566 19 1 0 -1.586815 -2.567715 -0.120201 20 1 0 -3.893410 -3.467636 -0.153392 21 1 0 -5.831389 -1.914933 -0.012440 22 1 0 -5.418740 0.534182 0.141936 23 7 0 -3.157834 1.788076 0.076154 24 8 0 -4.008944 2.427312 0.682509 25 8 0 -2.216165 2.288306 -0.532080 26 1 0 -0.611661 0.964642 0.383315 27 1 0 1.200759 1.667101 -0.600945 28 1 0 3.589715 2.260041 -0.464895 29 1 0 7.477919 0.330231 0.288077 30 1 0 6.418312 -0.707474 1.272884 31 1 0 6.585751 -1.004537 -0.481444 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9761566 0.1489909 0.1306118 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16885 -19.16870 -19.16602 -14.56263 -14.32528 Alpha occ. eigenvalues -- -10.25105 -10.24368 -10.23289 -10.22836 -10.22184 Alpha occ. eigenvalues -- -10.20881 -10.20879 -10.20462 -10.20405 -10.19968 Alpha occ. eigenvalues -- -10.18382 -10.18259 -10.18177 -10.17895 -1.24397 Alpha occ. eigenvalues -- -1.08020 -1.07046 -0.95225 -0.90338 -0.86038 Alpha occ. eigenvalues -- -0.82009 -0.79711 -0.76811 -0.75669 -0.72356 Alpha occ. eigenvalues -- -0.70699 -0.66589 -0.62925 -0.62725 -0.60703 Alpha occ. eigenvalues -- -0.58603 -0.56188 -0.55401 -0.54742 -0.53060 Alpha occ. eigenvalues -- -0.52292 -0.51643 -0.49961 -0.48208 -0.47789 Alpha occ. eigenvalues -- -0.46742 -0.46017 -0.45573 -0.43616 -0.42981 Alpha occ. eigenvalues -- -0.41611 -0.41298 -0.40391 -0.39478 -0.38383 Alpha occ. eigenvalues -- -0.37671 -0.36797 -0.34287 -0.33056 -0.32957 Alpha occ. eigenvalues -- -0.32360 -0.31617 -0.28798 -0.28415 -0.27542 Alpha occ. eigenvalues -- -0.26786 -0.22050 Alpha virt. eigenvalues -- -0.10579 -0.07581 -0.02831 -0.02401 -0.00981 Alpha virt. eigenvalues -- -0.00332 -0.00095 0.01534 0.01601 0.02264 Alpha virt. eigenvalues -- 0.02576 0.03120 0.03404 0.03816 0.04279 Alpha virt. eigenvalues -- 0.04600 0.05091 0.05348 0.05915 0.06530 Alpha virt. eigenvalues -- 0.07364 0.07724 0.08302 0.08731 0.09136 Alpha virt. eigenvalues -- 0.09260 0.10324 0.10957 0.11051 0.11421 Alpha virt. eigenvalues -- 0.11693 0.12447 0.12867 0.13090 0.13310 Alpha virt. eigenvalues -- 0.13882 0.14021 0.14334 0.14543 0.14659 Alpha virt. eigenvalues -- 0.14853 0.15220 0.15866 0.16305 0.16364 Alpha virt. eigenvalues -- 0.16817 0.17346 0.17687 0.17835 0.18594 Alpha virt. eigenvalues -- 0.18778 0.19010 0.19258 0.19616 0.19893 Alpha virt. eigenvalues -- 0.20017 0.20506 0.20668 0.21042 0.21351 Alpha virt. eigenvalues -- 0.21379 0.21651 0.22206 0.22616 0.22737 Alpha virt. eigenvalues -- 0.23095 0.23474 0.24099 0.24510 0.24740 Alpha virt. eigenvalues -- 0.24892 0.25138 0.25542 0.26139 0.26340 Alpha virt. eigenvalues -- 0.26780 0.27402 0.27455 0.27712 0.28069 Alpha virt. eigenvalues -- 0.28556 0.28956 0.29552 0.30020 0.30297 Alpha virt. eigenvalues -- 0.30589 0.30855 0.31084 0.31517 0.32441 Alpha virt. eigenvalues -- 0.32660 0.33048 0.33501 0.34183 0.34694 Alpha virt. eigenvalues -- 0.34889 0.35035 0.35373 0.36200 0.37104 Alpha virt. eigenvalues -- 0.37469 0.38033 0.39391 0.40191 0.40586 Alpha virt. eigenvalues -- 0.41423 0.42219 0.42700 0.43285 0.43695 Alpha virt. eigenvalues -- 0.45221 0.47243 0.47940 0.48199 0.49063 Alpha virt. eigenvalues -- 0.49917 0.50079 0.51022 0.51391 0.51834 Alpha virt. eigenvalues -- 0.52274 0.52287 0.52986 0.53118 0.53280 Alpha virt. eigenvalues -- 0.54244 0.55227 0.55911 0.56798 0.57029 Alpha virt. eigenvalues -- 0.58394 0.58540 0.59046 0.59270 0.59462 Alpha virt. eigenvalues -- 0.59890 0.60491 0.60833 0.61573 0.61890 Alpha virt. eigenvalues -- 0.62890 0.63318 0.63764 0.63927 0.64384 Alpha virt. eigenvalues -- 0.65115 0.65689 0.66577 0.67203 0.67830 Alpha virt. eigenvalues -- 0.68529 0.69031 0.69193 0.70221 0.70900 Alpha virt. eigenvalues -- 0.71553 0.71693 0.72575 0.72928 0.73739 Alpha virt. eigenvalues -- 0.74135 0.74341 0.75004 0.75917 0.76399 Alpha virt. eigenvalues -- 0.76770 0.77536 0.78011 0.78266 0.79325 Alpha virt. eigenvalues -- 0.80061 0.80715 0.81696 0.81912 0.82363 Alpha virt. eigenvalues -- 0.83093 0.83523 0.84099 0.84442 0.84687 Alpha virt. eigenvalues -- 0.85131 0.85837 0.86655 0.87702 0.88426 Alpha virt. eigenvalues -- 0.88915 0.89274 0.89982 0.90664 0.91626 Alpha virt. eigenvalues -- 0.92349 0.92894 0.94503 0.94919 0.95950 Alpha virt. eigenvalues -- 0.97286 0.98111 0.98472 0.99533 1.00286 Alpha virt. eigenvalues -- 1.01394 1.02530 1.04208 1.04821 1.05218 Alpha virt. eigenvalues -- 1.06367 1.06958 1.08550 1.09077 1.11187 Alpha virt. eigenvalues -- 1.11553 1.12645 1.13873 1.14620 1.15109 Alpha virt. eigenvalues -- 1.15533 1.16108 1.17160 1.17613 1.17907 Alpha virt. eigenvalues -- 1.19463 1.19838 1.20826 1.22006 1.22394 Alpha virt. eigenvalues -- 1.23373 1.23973 1.24840 1.25664 1.26166 Alpha virt. eigenvalues -- 1.27121 1.28549 1.29556 1.30703 1.31218 Alpha virt. eigenvalues -- 1.32207 1.32541 1.32996 1.34030 1.34525 Alpha virt. eigenvalues -- 1.34993 1.36446 1.36997 1.38269 1.39752 Alpha virt. eigenvalues -- 1.40288 1.41176 1.42398 1.43067 1.43377 Alpha virt. eigenvalues -- 1.45735 1.48046 1.48352 1.49919 1.51116 Alpha virt. eigenvalues -- 1.52088 1.53703 1.53798 1.54393 1.55327 Alpha virt. eigenvalues -- 1.57411 1.58162 1.59413 1.60152 1.61342 Alpha virt. eigenvalues -- 1.62815 1.63860 1.64803 1.65365 1.66229 Alpha virt. eigenvalues -- 1.66791 1.67887 1.70213 1.71489 1.71814 Alpha virt. eigenvalues -- 1.73123 1.74749 1.75899 1.77224 1.78395 Alpha virt. eigenvalues -- 1.79174 1.80387 1.82845 1.83751 1.84826 Alpha virt. eigenvalues -- 1.85060 1.87760 1.88046 1.89624 1.92442 Alpha virt. eigenvalues -- 1.93300 1.96260 1.97186 1.98274 1.99962 Alpha virt. eigenvalues -- 2.01983 2.04252 2.06319 2.08921 2.11510 Alpha virt. eigenvalues -- 2.14585 2.15764 2.17384 2.17894 2.19857 Alpha virt. eigenvalues -- 2.23267 2.23647 2.24344 2.28586 2.28799 Alpha virt. eigenvalues -- 2.29667 2.32179 2.35332 2.36214 2.38567 Alpha virt. eigenvalues -- 2.39051 2.39926 2.49098 2.50788 2.51210 Alpha virt. eigenvalues -- 2.54249 2.55495 2.59579 2.61673 2.62006 Alpha virt. eigenvalues -- 2.62588 2.62643 2.63521 2.64342 2.65678 Alpha virt. eigenvalues -- 2.66953 2.67050 2.67538 2.70128 2.74193 Alpha virt. eigenvalues -- 2.74404 2.75071 2.76627 2.78012 2.78403 Alpha virt. eigenvalues -- 2.80422 2.81029 2.82002 2.83581 2.84378 Alpha virt. eigenvalues -- 2.85142 2.87196 2.89115 2.89788 2.91169 Alpha virt. eigenvalues -- 2.92028 2.94658 2.96860 2.98622 3.02081 Alpha virt. eigenvalues -- 3.03651 3.05082 3.09124 3.09591 3.10363 Alpha virt. eigenvalues -- 3.10866 3.11498 3.12413 3.12952 3.13462 Alpha virt. eigenvalues -- 3.14598 3.17173 3.18110 3.19953 3.20812 Alpha virt. eigenvalues -- 3.23382 3.25122 3.27091 3.27456 3.27912 Alpha virt. eigenvalues -- 3.28554 3.30153 3.30532 3.31219 3.32074 Alpha virt. eigenvalues -- 3.34608 3.34785 3.35682 3.36504 3.37151 Alpha virt. eigenvalues -- 3.38354 3.39400 3.41360 3.42071 3.42875 Alpha virt. eigenvalues -- 3.44621 3.45823 3.46360 3.48299 3.48547 Alpha virt. eigenvalues -- 3.49664 3.50510 3.52838 3.53625 3.54261 Alpha virt. eigenvalues -- 3.55324 3.57407 3.57857 3.58264 3.58673 Alpha virt. eigenvalues -- 3.59841 3.60500 3.60931 3.61749 3.62976 Alpha virt. eigenvalues -- 3.63814 3.64436 3.65421 3.66170 3.68441 Alpha virt. eigenvalues -- 3.71873 3.73528 3.74413 3.75244 3.76589 Alpha virt. eigenvalues -- 3.77236 3.78197 3.78852 3.81431 3.82813 Alpha virt. eigenvalues -- 3.84446 3.85223 3.86022 3.86878 3.90820 Alpha virt. eigenvalues -- 3.91304 3.92534 3.92934 3.95183 3.95908 Alpha virt. eigenvalues -- 3.96478 3.96975 4.01756 4.02258 4.04897 Alpha virt. eigenvalues -- 4.07741 4.11054 4.12653 4.14368 4.16164 Alpha virt. eigenvalues -- 4.16662 4.24059 4.26199 4.33984 4.34556 Alpha virt. eigenvalues -- 4.41040 4.52865 4.54383 4.56686 4.59880 Alpha virt. eigenvalues -- 4.65860 4.69201 4.77307 4.80108 4.82067 Alpha virt. eigenvalues -- 4.84513 4.86437 4.90030 5.00993 5.02705 Alpha virt. eigenvalues -- 5.03347 5.04194 5.06472 5.07583 5.11171 Alpha virt. eigenvalues -- 5.13882 5.16364 5.27029 5.28956 5.31975 Alpha virt. eigenvalues -- 5.40931 5.42816 5.49660 5.54485 5.75738 Alpha virt. eigenvalues -- 5.89918 5.96024 6.31037 6.74605 6.78882 Alpha virt. eigenvalues -- 6.80725 6.82538 6.93598 6.97753 6.98338 Alpha virt. eigenvalues -- 7.03029 7.03729 7.07531 7.14491 7.25126 Alpha virt. eigenvalues -- 7.26436 7.44258 7.51181 23.65019 23.71814 Alpha virt. eigenvalues -- 23.93895 23.98687 23.99831 24.01626 24.03679 Alpha virt. eigenvalues -- 24.06525 24.10729 24.11318 24.13003 24.15299 Alpha virt. eigenvalues -- 24.16822 24.23211 35.56951 35.73424 49.93359 Alpha virt. eigenvalues -- 50.01832 50.04203 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.865623 0.209279 -0.051566 0.097431 0.055927 -0.030912 2 O 0.209279 8.406203 0.516664 -0.709627 0.031659 -0.062535 3 C -0.051566 0.516664 7.123992 -1.023400 0.356815 -1.456653 4 C 0.097431 -0.709627 -1.023400 11.493118 -1.307536 0.368636 5 C 0.055927 0.031659 0.356815 -1.307536 8.853855 -0.605665 6 C -0.030912 -0.062535 -1.456653 0.368636 -0.605665 10.146412 7 C 0.006477 0.059330 1.376453 -2.896096 -1.848748 -1.993401 8 C -0.231081 0.102409 -0.556952 -0.293430 -0.417964 0.682494 9 H 0.000167 -0.007697 -0.141207 -0.001554 -0.002547 0.049177 10 H 0.000476 -0.000382 -0.002488 -0.006904 0.028600 -0.033657 11 N 0.000609 0.001461 -0.000679 -0.001596 0.213338 0.314225 12 C -0.005970 0.000978 -0.295495 0.556538 0.914961 0.170467 13 C -0.000317 0.000581 -0.043049 -0.228851 -0.888991 -1.133147 14 C -0.000100 -0.000034 -0.013039 -0.006492 0.000538 0.076992 15 C -0.000019 -0.000000 -0.008398 0.041470 0.160319 -0.245895 16 C 0.000001 0.000001 0.000854 -0.005554 -0.020168 0.000282 17 C 0.000009 -0.000004 -0.000113 0.012226 0.053116 0.059172 18 C -0.000056 -0.000025 0.017014 -0.046504 -0.228080 -0.433233 19 H 0.000001 0.000000 0.000041 0.000465 0.008412 0.000757 20 H 0.000000 0.000000 -0.000002 0.000001 0.000084 -0.000014 21 H -0.000000 -0.000000 -0.000000 0.000001 0.000018 -0.000007 22 H 0.000000 0.000000 0.000000 -0.000003 -0.000018 0.000183 23 N 0.000004 -0.000001 0.002680 -0.005548 -0.015719 0.034462 24 O -0.000000 0.000000 -0.000021 0.001417 0.003853 -0.003862 25 O -0.000000 0.000000 -0.001983 0.025533 0.055154 -0.082847 26 H -0.000016 -0.000002 -0.004574 0.032750 0.060480 -0.052200 27 H 0.000112 -0.000654 0.026018 -0.118360 0.497073 -0.078848 28 H -0.000895 0.006181 -0.064384 0.445544 -0.089143 0.023778 29 H 0.405903 -0.052900 0.026934 0.008580 0.002392 -0.000199 30 H 0.413535 -0.032276 -0.046405 -0.009788 -0.002094 -0.001389 31 H 0.411834 -0.030573 -0.054302 0.014560 -0.008904 0.004819 7 8 9 10 11 12 1 C 0.006477 -0.231081 0.000167 0.000476 0.000609 -0.005970 2 O 0.059330 0.102409 -0.007697 -0.000382 0.001461 0.000978 3 C 1.376453 -0.556952 -0.141207 -0.002488 -0.000679 -0.295495 4 C -2.896096 -0.293430 -0.001554 -0.006904 -0.001596 0.556538 5 C -1.848748 -0.417964 -0.002547 0.028600 0.213338 0.914961 6 C -1.993401 0.682494 0.049177 -0.033657 0.314225 0.170467 7 C 14.991710 -2.226264 -0.019788 0.417921 -0.561527 -1.646157 8 C -2.226264 8.083042 0.461617 -0.067349 0.066424 0.275363 9 H -0.019788 0.461617 0.584104 -0.006399 -0.000970 0.000415 10 H 0.417921 -0.067349 -0.006399 0.568944 0.009774 0.005900 11 N -0.561527 0.066424 -0.000970 0.009774 6.952995 0.537986 12 C -1.646157 0.275363 0.000415 0.005900 0.537986 15.601370 13 C 0.476250 0.062369 -0.000442 -0.003200 -0.209751 -7.627105 14 C -0.018412 0.028942 0.000006 0.000586 -0.100739 0.963556 15 C -0.150063 0.014847 0.000002 0.000140 0.008160 0.068997 16 C 0.025024 -0.002399 -0.000001 -0.000048 -0.009184 -0.073195 17 C -0.061492 -0.004714 0.000006 -0.000147 0.078500 0.178449 18 C 0.436404 -0.094054 0.000045 -0.003504 -0.092808 -3.807387 19 H -0.011161 0.001329 -0.000000 0.000204 0.006900 0.014966 20 H -0.000235 0.000026 0.000000 0.000000 -0.000134 0.001902 21 H -0.000023 -0.000001 -0.000000 0.000000 0.000055 0.000520 22 H 0.000018 0.000001 0.000000 0.000000 0.000010 0.011286 23 N 0.020397 -0.003333 -0.000000 0.000010 0.000506 -0.299799 24 O -0.000448 0.000119 -0.000000 0.000000 -0.000798 0.132595 25 O -0.032011 0.002312 -0.000000 -0.000003 0.000439 0.260802 26 H -0.046075 0.003699 -0.000002 0.000231 -0.037251 0.593563 27 H 0.020355 -0.002602 0.000113 -0.000515 -0.003563 0.007142 28 H -0.019822 0.044619 -0.000407 0.000101 -0.000332 0.002018 29 H -0.003727 -0.017142 0.000247 -0.000002 0.000003 0.000009 30 H 0.025500 0.026406 -0.001200 0.000035 0.000010 -0.000182 31 H 0.010638 0.026877 -0.001442 0.000046 -0.000029 0.000147 13 14 15 16 17 18 1 C -0.000317 -0.000100 -0.000019 0.000001 0.000009 -0.000056 2 O 0.000581 -0.000034 -0.000000 0.000001 -0.000004 -0.000025 3 C -0.043049 -0.013039 -0.008398 0.000854 -0.000113 0.017014 4 C -0.228851 -0.006492 0.041470 -0.005554 0.012226 -0.046504 5 C -0.888991 0.000538 0.160319 -0.020168 0.053116 -0.228080 6 C -1.133147 0.076992 -0.245895 0.000282 0.059172 -0.433233 7 C 0.476250 -0.018412 -0.150063 0.025024 -0.061492 0.436404 8 C 0.062369 0.028942 0.014847 -0.002399 -0.004714 -0.094054 9 H -0.000442 0.000006 0.000002 -0.000001 0.000006 0.000045 10 H -0.003200 0.000586 0.000140 -0.000048 -0.000147 -0.003504 11 N -0.209751 -0.100739 0.008160 -0.009184 0.078500 -0.092808 12 C -7.627105 0.963556 0.068997 -0.073195 0.178449 -3.807387 13 C 18.289346 -2.618830 -1.698772 0.022673 -0.779300 1.306342 14 C -2.618830 11.964039 -1.064658 -0.852759 0.629751 -2.606954 15 C -1.698772 -1.064658 10.755843 -0.764409 0.256261 -1.607376 16 C 0.022673 -0.852759 -0.764409 6.277137 -0.069616 1.178254 17 C -0.779300 0.629751 0.256261 -0.069616 7.034866 -1.334167 18 C 1.306342 -2.606954 -1.607376 1.178254 -1.334167 13.313765 19 H -0.028068 -0.008417 0.012118 0.016782 -0.077195 0.407777 20 H 0.041421 -0.002841 0.014280 -0.072986 0.405274 -0.048119 21 H 0.014302 0.021941 -0.043216 0.407528 -0.059753 0.000102 22 H -0.027543 -0.163283 0.511838 -0.002530 0.012601 0.003278 23 N 0.055883 0.066119 -0.063457 -0.020109 0.023804 0.067193 24 O 0.019310 -0.048948 -0.132044 0.098735 -0.000589 -0.065248 25 O -0.275323 -0.037128 0.221135 -0.003698 -0.019193 -0.068830 26 H -0.195458 0.033565 0.024397 -0.001967 -0.007772 -0.098764 27 H -0.018645 0.019264 0.001669 0.000007 -0.000638 -0.009439 28 H -0.000992 0.000086 0.000013 -0.000002 -0.000000 -0.000194 29 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 30 H -0.000022 -0.000002 -0.000000 0.000000 0.000001 0.000009 31 H 0.000011 -0.000000 0.000000 -0.000000 -0.000000 0.000001 19 20 21 22 23 24 1 C 0.000001 0.000000 -0.000000 0.000000 0.000004 -0.000000 2 O 0.000000 0.000000 -0.000000 0.000000 -0.000001 0.000000 3 C 0.000041 -0.000002 -0.000000 0.000000 0.002680 -0.000021 4 C 0.000465 0.000001 0.000001 -0.000003 -0.005548 0.001417 5 C 0.008412 0.000084 0.000018 -0.000018 -0.015719 0.003853 6 C 0.000757 -0.000014 -0.000007 0.000183 0.034462 -0.003862 7 C -0.011161 -0.000235 -0.000023 0.000018 0.020397 -0.000448 8 C 0.001329 0.000026 -0.000001 0.000001 -0.003333 0.000119 9 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 10 H 0.000204 0.000000 0.000000 0.000000 0.000010 0.000000 11 N 0.006900 -0.000134 0.000055 0.000010 0.000506 -0.000798 12 C 0.014966 0.001902 0.000520 0.011286 -0.299799 0.132595 13 C -0.028068 0.041421 0.014302 -0.027543 0.055883 0.019310 14 C -0.008417 -0.002841 0.021941 -0.163283 0.066119 -0.048948 15 C 0.012118 0.014280 -0.043216 0.511838 -0.063457 -0.132044 16 C 0.016782 -0.072986 0.407528 -0.002530 -0.020109 0.098735 17 C -0.077195 0.405274 -0.059753 0.012601 0.023804 -0.000589 18 C 0.407777 -0.048119 0.000102 0.003278 0.067193 -0.065248 19 H 0.527068 -0.004914 -0.000341 0.000063 0.000009 0.000095 20 H -0.004914 0.573382 -0.005083 -0.000320 0.000372 -0.000006 21 H -0.000341 -0.005083 0.571776 -0.005137 -0.000797 0.000103 22 H 0.000063 -0.000320 -0.005137 0.524961 -0.001878 0.006281 23 N 0.000009 0.000372 -0.000797 -0.001878 6.671241 0.282036 24 O 0.000095 -0.000006 0.000103 0.006281 0.282036 7.872693 25 O 0.000096 -0.000011 0.000076 -0.000166 0.192256 -0.031447 26 H 0.000249 0.000027 -0.000003 0.000015 0.019748 -0.000497 27 H 0.000004 0.000000 -0.000000 0.000000 -0.002439 0.000012 28 H 0.000000 0.000000 0.000000 0.000000 0.000007 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 25 26 27 28 29 30 1 C -0.000000 -0.000016 0.000112 -0.000895 0.405903 0.413535 2 O 0.000000 -0.000002 -0.000654 0.006181 -0.052900 -0.032276 3 C -0.001983 -0.004574 0.026018 -0.064384 0.026934 -0.046405 4 C 0.025533 0.032750 -0.118360 0.445544 0.008580 -0.009788 5 C 0.055154 0.060480 0.497073 -0.089143 0.002392 -0.002094 6 C -0.082847 -0.052200 -0.078848 0.023778 -0.000199 -0.001389 7 C -0.032011 -0.046075 0.020355 -0.019822 -0.003727 0.025500 8 C 0.002312 0.003699 -0.002602 0.044619 -0.017142 0.026406 9 H -0.000000 -0.000002 0.000113 -0.000407 0.000247 -0.001200 10 H -0.000003 0.000231 -0.000515 0.000101 -0.000002 0.000035 11 N 0.000439 -0.037251 -0.003563 -0.000332 0.000003 0.000010 12 C 0.260802 0.593563 0.007142 0.002018 0.000009 -0.000182 13 C -0.275323 -0.195458 -0.018645 -0.000992 -0.000000 -0.000022 14 C -0.037128 0.033565 0.019264 0.000086 0.000000 -0.000002 15 C 0.221135 0.024397 0.001669 0.000013 0.000000 -0.000000 16 C -0.003698 -0.001967 0.000007 -0.000002 -0.000000 0.000000 17 C -0.019193 -0.007772 -0.000638 -0.000000 -0.000000 0.000001 18 C -0.068830 -0.098764 -0.009439 -0.000194 -0.000000 0.000009 19 H 0.000096 0.000249 0.000004 0.000000 0.000000 0.000000 20 H -0.000011 0.000027 0.000000 0.000000 0.000000 -0.000000 21 H 0.000076 -0.000003 -0.000000 0.000000 0.000000 -0.000000 22 H -0.000166 0.000015 0.000000 0.000000 0.000000 0.000000 23 N 0.192256 0.019748 -0.002439 0.000007 -0.000000 0.000000 24 O -0.031447 -0.000497 0.000012 0.000000 0.000000 0.000000 25 O 7.972577 -0.017401 0.003006 -0.000012 -0.000000 0.000000 26 H -0.017401 0.591562 0.001512 0.000166 0.000000 -0.000000 27 H 0.003006 0.001512 0.560797 -0.006370 -0.000000 -0.000002 28 H -0.000012 0.000166 -0.006370 0.564519 -0.000067 0.000096 29 H -0.000000 0.000000 -0.000000 -0.000067 0.546951 -0.027753 30 H 0.000000 -0.000000 -0.000002 0.000096 -0.027753 0.572225 31 H -0.000000 0.000000 -0.000001 0.000096 -0.027796 -0.050719 31 1 C 0.411834 2 O -0.030573 3 C -0.054302 4 C 0.014560 5 C -0.008904 6 C 0.004819 7 C 0.010638 8 C 0.026877 9 H -0.001442 10 H 0.000046 11 N -0.000029 12 C 0.000147 13 C 0.000011 14 C -0.000000 15 C 0.000000 16 C -0.000000 17 C -0.000000 18 C 0.000001 19 H -0.000000 20 H 0.000000 21 H 0.000000 22 H -0.000000 23 N -0.000000 24 O -0.000000 25 O -0.000000 26 H 0.000000 27 H -0.000001 28 H 0.000096 29 H -0.027796 30 H -0.050719 31 H 0.569664 Mulliken charges: 1 1 C -0.146455 2 O -0.438035 3 C 0.317244 4 C -0.437028 5 C 0.138982 6 C 0.282609 7 C -0.331028 8 C 0.034387 9 H 0.087757 10 H 0.091628 11 N -0.172035 12 C -0.544643 13 C 1.489319 14 C -0.262748 15 C -0.313184 16 C -0.128655 17 C -0.329344 18 C -0.185444 19 H 0.132761 20 H 0.097895 21 H 0.097941 22 H 0.130341 23 N -0.023648 24 O -0.133345 25 O -0.163334 26 H 0.100014 27 H 0.104989 28 H 0.095398 29 H 0.138569 30 H 0.134015 31 H 0.135075 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.261205 2 O -0.438035 3 C 0.317244 4 C -0.341630 5 C 0.243971 6 C 0.282609 7 C -0.239400 8 C 0.122144 11 N -0.172035 12 C -0.444629 13 C 1.489319 14 C -0.262748 15 C -0.182843 16 C -0.030714 17 C -0.231449 18 C -0.052683 23 N -0.023648 24 O -0.133345 25 O -0.163334 Electronic spatial extent (au): = 7721.0662 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2979 Y= -4.2270 Z= 0.4947 Tot= 4.4494 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.4650 YY= -112.0398 ZZ= -114.8656 XY= 8.3515 XZ= 4.2163 YZ= -1.7980 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 20.6585 YY= -8.9163 ZZ= -11.7422 XY= 8.3515 XZ= 4.2163 YZ= -1.7980 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 75.8628 YYY= -26.2416 ZZZ= 2.2208 XYY= 18.9893 XXY= -89.9634 XXZ= 2.1296 XZZ= 4.9948 YZZ= 10.7390 YYZ= -2.5508 XYZ= 0.3888 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7237.0649 YYYY= -1362.4978 ZZZZ= -177.6677 XXXY= -17.1177 XXXZ= 149.3719 YYYX= 110.7137 YYYZ= -7.8302 ZZZX= 1.5838 ZZZY= 1.5902 XXYY= -1709.0419 XXZZ= -1566.6377 YYZZ= -273.1647 XXYZ= -40.4896 YYXZ= 17.1515 ZZXY= -26.8921 N-N= 1.280725915875D+03 E-N=-4.604670384624D+03 KE= 8.726246234952D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C14H12N2O3\ESSELMAN\11- May-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C14H12O3N2 imine p-a o-n C1\\0,1\C,-0.0037283664,0.0091226572,0.0179607369\O,0.0036867371,0.017 9154333,1.4388295887\C,1.2039764148,0.008418829,2.081652308\C,1.145622 7934,-0.0034079899,3.4801920728\C,2.3053885137,-0.0073608058,4.2293643 21\C,3.5643129408,-0.0056670862,3.603064116\C,3.6073529599,-0.03399841 63,2.2085662254\C,2.4457425076,-0.0093388249,1.4455552932\H,2.52102107 69,-0.0159759171,0.3673866643\H,4.5752375787,-0.0628110887,1.723518632 7\N,4.7905260022,-0.0213428993,4.2858685392\C,4.8929180303,0.471280647 7,5.4578714932\C,6.1836251707,0.4383524504,6.1702219896\C,6.3458389923 ,0.7578597604,7.5285982371\C,7.5947332439,0.8066811346,8.138550192\C,8 .7265301166,0.4988896629,7.4027436707\C,8.5996261809,0.1652850388,6.05 5129522\C,7.3532598002,0.1471895753,5.4531883137\H,7.246385731,-0.0855 22813,4.4024344076\H,9.4802450283,-0.0723288107,5.4706273152\H,9.69964 86149,0.5182670202,7.8767806925\H,7.6560887654,1.0717212951,9.18438517 35\N,5.190864078,1.0291557851,8.4039203199\O,5.3558281183,1.8142648921 ,9.3296996265\O,4.1397303462,0.4384472803,8.1734832804\H,4.0572342448, 0.953754036,5.9616694595\H,2.2352638847,-0.0472558578,5.309376525\H,0. 1738572776,-0.0221367834,3.9576480394\H,-1.0515019245,0.0202681773,-0. 2738957321\H,0.4953913701,0.8940867999,-0.3879400832\H,0.4733896199,-0 .8929047744,-0.3766366307\\Version=ES64L-G16RevC.01\State=1-A\HF=-876. 0293778\RMSD=6.831e-09\RMSF=5.787e-06\Dipole=0.8647842,-0.153437,-1.51 42297\Quadrupole=9.7572383,-9.6894874,-0.0677508,-0.3483225,11.3132444 ,-2.3532406\PG=C01 [X(C14H12N2O3)]\\@ The archive entry for this job was punched. SACRED COWS MAKE GREAT HAMBURGERS -- ROBERT REISNER Job cpu time: 0 days 6 hours 40 minutes 20.3 seconds. Elapsed time: 0 days 0 hours 25 minutes 10.5 seconds. File lengths (MBytes): RWF= 206 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Mon May 11 21:47:50 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/384976/Gau-120299.chk" --------------------------- C14H12O3N2 imine p-a o-n C1 --------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0037283664,0.0091226572,0.0179607369 O,0,0.0036867371,0.0179154333,1.4388295887 C,0,1.2039764148,0.008418829,2.081652308 C,0,1.1456227934,-0.0034079899,3.4801920728 C,0,2.3053885137,-0.0073608058,4.229364321 C,0,3.5643129408,-0.0056670862,3.603064116 C,0,3.6073529599,-0.0339984163,2.2085662254 C,0,2.4457425076,-0.0093388249,1.4455552932 H,0,2.5210210769,-0.0159759171,0.3673866643 H,0,4.5752375787,-0.0628110887,1.7235186327 N,0,4.7905260022,-0.0213428993,4.2858685392 C,0,4.8929180303,0.4712806477,5.4578714932 C,0,6.1836251707,0.4383524504,6.1702219896 C,0,6.3458389923,0.7578597604,7.5285982371 C,0,7.5947332439,0.8066811346,8.138550192 C,0,8.7265301166,0.4988896629,7.4027436707 C,0,8.5996261809,0.1652850388,6.055129522 C,0,7.3532598002,0.1471895753,5.4531883137 H,0,7.246385731,-0.085522813,4.4024344076 H,0,9.4802450283,-0.0723288107,5.4706273152 H,0,9.6996486149,0.5182670202,7.8767806925 H,0,7.6560887654,1.0717212951,9.1843851735 N,0,5.190864078,1.0291557851,8.4039203199 O,0,5.3558281183,1.8142648921,9.3296996265 O,0,4.1397303462,0.4384472803,8.1734832804 H,0,4.0572342448,0.953754036,5.9616694595 H,0,2.2352638847,-0.0472558578,5.309376525 H,0,0.1738572776,-0.0221367834,3.9576480394 H,0,-1.0515019245,0.0202681773,-0.2738957321 H,0,0.4953913701,0.8940867999,-0.3879400832 H,0,0.4733896199,-0.8929047744,-0.3766366307 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4209 calculate D2E/DX2 analytically ! ! R2 R(1,29) 1.0877 calculate D2E/DX2 analytically ! ! R3 R(1,30) 1.0941 calculate D2E/DX2 analytically ! ! R4 R(1,31) 1.0941 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3616 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3998 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.3953 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3807 calculate D2E/DX2 analytically ! ! R9 R(4,28) 1.0829 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4061 calculate D2E/DX2 analytically ! ! R11 R(5,27) 1.083 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3954 calculate D2E/DX2 analytically ! ! R13 R(6,11) 1.4036 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.39 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.083 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.0808 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.2754 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.4746 calculate D2E/DX2 analytically ! ! R19 R(12,26) 1.0886 calculate D2E/DX2 analytically ! ! R20 R(13,14) 1.4048 calculate D2E/DX2 analytically ! ! R21 R(13,18) 1.4025 calculate D2E/DX2 analytically ! ! R22 R(14,15) 1.3907 calculate D2E/DX2 analytically ! ! R23 R(14,23) 1.4744 calculate D2E/DX2 analytically ! ! R24 R(15,16) 1.3846 calculate D2E/DX2 analytically ! ! R25 R(15,22) 1.0806 calculate D2E/DX2 analytically ! ! R26 R(16,17) 1.3941 calculate D2E/DX2 analytically ! ! R27 R(16,21) 1.0826 calculate D2E/DX2 analytically ! ! R28 R(17,18) 1.3842 calculate D2E/DX2 analytically ! ! R29 R(17,20) 1.0833 calculate D2E/DX2 analytically ! ! R30 R(18,19) 1.0815 calculate D2E/DX2 analytically ! ! R31 R(23,24) 1.225 calculate D2E/DX2 analytically ! ! R32 R(23,25) 1.2276 calculate D2E/DX2 analytically ! ! A1 A(2,1,29) 105.8592 calculate D2E/DX2 analytically ! ! A2 A(2,1,30) 111.3212 calculate D2E/DX2 analytically ! ! A3 A(2,1,31) 111.3142 calculate D2E/DX2 analytically ! ! A4 A(29,1,30) 109.3665 calculate D2E/DX2 analytically ! ! A5 A(29,1,31) 109.3751 calculate D2E/DX2 analytically ! ! A6 A(30,1,31) 109.5194 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.4664 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 115.7844 calculate D2E/DX2 analytically ! ! A9 A(2,3,8) 124.7066 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 119.5023 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 120.4722 calculate D2E/DX2 analytically ! ! A12 A(3,4,28) 118.5592 calculate D2E/DX2 analytically ! ! A13 A(5,4,28) 120.964 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 120.6886 calculate D2E/DX2 analytically ! ! A15 A(4,5,27) 119.1313 calculate D2E/DX2 analytically ! ! A16 A(6,5,27) 120.1451 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 118.2097 calculate D2E/DX2 analytically ! ! A18 A(5,6,11) 124.436 calculate D2E/DX2 analytically ! ! A19 A(7,6,11) 117.3204 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 121.4943 calculate D2E/DX2 analytically ! ! A21 A(6,7,10) 118.403 calculate D2E/DX2 analytically ! ! A22 A(8,7,10) 120.0978 calculate D2E/DX2 analytically ! ! A23 A(3,8,7) 119.5841 calculate D2E/DX2 analytically ! ! A24 A(3,8,9) 121.1196 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 119.2924 calculate D2E/DX2 analytically ! ! A26 A(6,11,12) 120.853 calculate D2E/DX2 analytically ! ! A27 A(11,12,13) 120.3675 calculate D2E/DX2 analytically ! ! A28 A(11,12,26) 122.3328 calculate D2E/DX2 analytically ! ! A29 A(13,12,26) 117.2763 calculate D2E/DX2 analytically ! ! A30 A(12,13,14) 124.2698 calculate D2E/DX2 analytically ! ! A31 A(12,13,18) 119.1847 calculate D2E/DX2 analytically ! ! A32 A(14,13,18) 116.4405 calculate D2E/DX2 analytically ! ! A33 A(13,14,15) 122.3947 calculate D2E/DX2 analytically ! ! A34 A(13,14,23) 121.6987 calculate D2E/DX2 analytically ! ! A35 A(15,14,23) 115.889 calculate D2E/DX2 analytically ! ! A36 A(14,15,16) 119.5493 calculate D2E/DX2 analytically ! ! A37 A(14,15,22) 118.9503 calculate D2E/DX2 analytically ! ! A38 A(16,15,22) 121.4945 calculate D2E/DX2 analytically ! ! A39 A(15,16,17) 119.5047 calculate D2E/DX2 analytically ! ! A40 A(15,16,21) 119.8729 calculate D2E/DX2 analytically ! ! A41 A(17,16,21) 120.6224 calculate D2E/DX2 analytically ! ! A42 A(16,17,18) 120.3616 calculate D2E/DX2 analytically ! ! A43 A(16,17,20) 120.0034 calculate D2E/DX2 analytically ! ! A44 A(18,17,20) 119.6324 calculate D2E/DX2 analytically ! ! A45 A(13,18,17) 121.7272 calculate D2E/DX2 analytically ! ! A46 A(13,18,19) 117.3213 calculate D2E/DX2 analytically ! ! A47 A(17,18,19) 120.9494 calculate D2E/DX2 analytically ! ! A48 A(14,23,24) 117.4587 calculate D2E/DX2 analytically ! ! A49 A(14,23,25) 118.0854 calculate D2E/DX2 analytically ! ! A50 A(24,23,25) 124.442 calculate D2E/DX2 analytically ! ! D1 D(29,1,2,3) -179.9358 calculate D2E/DX2 analytically ! ! D2 D(30,1,2,3) -61.1889 calculate D2E/DX2 analytically ! ! D3 D(31,1,2,3) 61.3108 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) -179.0354 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,8) 0.0098 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) -179.6955 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,28) 1.0748 calculate D2E/DX2 analytically ! ! D8 D(8,3,4,5) 1.2063 calculate D2E/DX2 analytically ! ! D9 D(8,3,4,28) -178.0234 calculate D2E/DX2 analytically ! ! D10 D(2,3,8,7) -179.2261 calculate D2E/DX2 analytically ! ! D11 D(2,3,8,9) 0.0482 calculate D2E/DX2 analytically ! ! D12 D(4,3,8,7) -0.214 calculate D2E/DX2 analytically ! ! D13 D(4,3,8,9) 179.0603 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,6) -0.2876 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,27) -178.1397 calculate D2E/DX2 analytically ! ! D16 D(28,4,5,6) 178.9234 calculate D2E/DX2 analytically ! ! D17 D(28,4,5,27) 1.0713 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,7) -1.5889 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,11) -179.4085 calculate D2E/DX2 analytically ! ! D20 D(27,5,6,7) 176.2415 calculate D2E/DX2 analytically ! ! D21 D(27,5,6,11) -1.5781 calculate D2E/DX2 analytically ! ! D22 D(5,6,7,8) 2.608 calculate D2E/DX2 analytically ! ! D23 D(5,6,7,10) -178.1934 calculate D2E/DX2 analytically ! ! D24 D(11,6,7,8) -179.4161 calculate D2E/DX2 analytically ! ! D25 D(11,6,7,10) -0.2174 calculate D2E/DX2 analytically ! ! D26 D(5,6,11,12) -27.6908 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,12) 154.4719 calculate D2E/DX2 analytically ! ! D28 D(6,7,8,3) -1.7262 calculate D2E/DX2 analytically ! ! D29 D(6,7,8,9) 178.9862 calculate D2E/DX2 analytically ! ! D30 D(10,7,8,3) 179.0885 calculate D2E/DX2 analytically ! ! D31 D(10,7,8,9) -0.1991 calculate D2E/DX2 analytically ! ! D32 D(6,11,12,13) 179.4548 calculate D2E/DX2 analytically ! ! D33 D(6,11,12,26) -2.354 calculate D2E/DX2 analytically ! ! D34 D(11,12,13,14) -169.4455 calculate D2E/DX2 analytically ! ! D35 D(11,12,13,18) 14.4172 calculate D2E/DX2 analytically ! ! D36 D(26,12,13,14) 12.2741 calculate D2E/DX2 analytically ! ! D37 D(26,12,13,18) -163.8632 calculate D2E/DX2 analytically ! ! D38 D(12,13,14,15) -175.2844 calculate D2E/DX2 analytically ! ! D39 D(12,13,14,23) 6.306 calculate D2E/DX2 analytically ! ! D40 D(18,13,14,15) 0.9493 calculate D2E/DX2 analytically ! ! D41 D(18,13,14,23) -177.4602 calculate D2E/DX2 analytically ! ! D42 D(12,13,18,17) 176.8523 calculate D2E/DX2 analytically ! ! D43 D(12,13,18,19) -2.6279 calculate D2E/DX2 analytically ! ! D44 D(14,13,18,17) 0.417 calculate D2E/DX2 analytically ! ! D45 D(14,13,18,19) -179.0632 calculate D2E/DX2 analytically ! ! D46 D(13,14,15,16) -1.6845 calculate D2E/DX2 analytically ! ! D47 D(13,14,15,22) 179.1824 calculate D2E/DX2 analytically ! ! D48 D(23,14,15,16) 176.8114 calculate D2E/DX2 analytically ! ! D49 D(23,14,15,22) -2.3217 calculate D2E/DX2 analytically ! ! D50 D(13,14,23,24) -149.3867 calculate D2E/DX2 analytically ! ! D51 D(13,14,23,25) 31.9101 calculate D2E/DX2 analytically ! ! D52 D(15,14,23,24) 32.106 calculate D2E/DX2 analytically ! ! D53 D(15,14,23,25) -146.5972 calculate D2E/DX2 analytically ! ! D54 D(14,15,16,17) 1.0249 calculate D2E/DX2 analytically ! ! D55 D(14,15,16,21) -178.9253 calculate D2E/DX2 analytically ! ! D56 D(22,15,16,17) -179.8647 calculate D2E/DX2 analytically ! ! D57 D(22,15,16,21) 0.1851 calculate D2E/DX2 analytically ! ! D58 D(15,16,17,18) 0.299 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,20) 179.7083 calculate D2E/DX2 analytically ! ! D60 D(21,16,17,18) -179.7512 calculate D2E/DX2 analytically ! ! D61 D(21,16,17,20) -0.3419 calculate D2E/DX2 analytically ! ! D62 D(16,17,18,13) -1.0397 calculate D2E/DX2 analytically ! ! D63 D(16,17,18,19) 178.4217 calculate D2E/DX2 analytically ! ! D64 D(20,17,18,13) 179.5487 calculate D2E/DX2 analytically ! ! D65 D(20,17,18,19) -0.9898 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003728 0.009123 0.017961 2 8 0 0.003687 0.017915 1.438830 3 6 0 1.203976 0.008419 2.081652 4 6 0 1.145623 -0.003408 3.480192 5 6 0 2.305389 -0.007361 4.229364 6 6 0 3.564313 -0.005667 3.603064 7 6 0 3.607353 -0.033998 2.208566 8 6 0 2.445743 -0.009339 1.445555 9 1 0 2.521021 -0.015976 0.367387 10 1 0 4.575238 -0.062811 1.723519 11 7 0 4.790526 -0.021343 4.285869 12 6 0 4.892918 0.471281 5.457871 13 6 0 6.183625 0.438352 6.170222 14 6 0 6.345839 0.757860 7.528598 15 6 0 7.594733 0.806681 8.138550 16 6 0 8.726530 0.498890 7.402744 17 6 0 8.599626 0.165285 6.055130 18 6 0 7.353260 0.147190 5.453188 19 1 0 7.246386 -0.085523 4.402434 20 1 0 9.480245 -0.072329 5.470627 21 1 0 9.699649 0.518267 7.876781 22 1 0 7.656089 1.071721 9.184385 23 7 0 5.190864 1.029156 8.403920 24 8 0 5.355828 1.814265 9.329700 25 8 0 4.139730 0.438447 8.173483 26 1 0 4.057234 0.953754 5.961669 27 1 0 2.235264 -0.047256 5.309377 28 1 0 0.173857 -0.022137 3.957648 29 1 0 -1.051502 0.020268 -0.273896 30 1 0 0.495391 0.894087 -0.387940 31 1 0 0.473390 -0.892905 -0.376637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420915 0.000000 3 C 2.391103 1.361619 0.000000 4 C 3.648042 2.339152 1.399807 0.000000 5 C 4.802938 3.617396 2.413716 1.380700 0.000000 6 C 5.058073 4.166836 2.808217 2.421810 1.406110 7 C 4.223804 3.685322 2.407099 2.770935 2.404048 8 C 2.835185 2.442217 1.395320 2.414559 2.787346 9 H 2.548939 2.736076 2.161922 3.403151 3.868002 10 H 4.886822 4.581118 3.390979 3.853789 3.381501 11 N 6.418788 5.569650 4.209845 3.732929 2.485819 12 C 7.333714 6.345299 5.022090 4.263657 2.904072 13 C 8.736012 7.794516 6.457410 5.728253 4.359623 14 C 9.863432 8.823587 7.527924 6.634107 5.272167 15 C 11.149740 10.155412 8.841098 7.996722 6.627335 16 C 11.445187 10.577694 9.227318 8.550372 7.180368 17 C 10.511399 9.758182 8.396950 7.888024 6.555963 18 C 9.148007 8.375441 7.014285 6.515378 5.196406 19 H 8.473295 7.826260 6.473451 6.170623 4.944645 20 H 10.940016 10.298966 8.943617 8.569277 7.281725 21 H 12.497032 11.649431 10.296597 9.631900 8.261659 22 H 11.992717 10.939077 9.654490 8.722379 7.372018 23 N 9.917085 8.743106 7.543756 6.455483 5.179503 24 O 10.894580 9.702480 8.545943 7.432799 6.215861 25 O 9.157790 7.914497 6.775986 5.584523 4.372600 26 H 7.260263 6.145171 4.908082 3.943523 2.644539 27 H 5.745898 4.468257 3.388932 2.129591 1.083021 28 H 3.943812 2.524878 2.140430 1.082887 2.148831 29 H 1.087720 2.011680 3.261277 4.349838 5.616834 30 H 1.094092 2.084835 2.717607 4.023772 5.040654 31 H 1.094076 2.084738 2.718331 4.014752 5.035440 6 7 8 9 10 6 C 0.000000 7 C 1.395450 0.000000 8 C 2.430238 1.390012 0.000000 9 H 3.399731 2.137846 1.080814 0.000000 10 H 2.134930 1.083006 2.148225 2.461929 0.000000 11 N 1.403590 2.390658 3.683142 4.528265 2.571713 12 C 2.330876 3.530718 4.724230 5.637052 3.785706 13 C 3.694354 4.749212 6.041082 6.877062 4.755128 14 C 4.871312 6.035651 7.266551 8.155428 6.124335 15 C 6.121669 7.195183 8.483759 9.317205 7.143249 16 C 6.429668 7.312279 8.671487 9.395194 7.057077 17 C 5.603234 6.305439 7.690836 8.326627 5.916974 18 C 4.219294 4.959054 6.337929 7.017302 4.655313 19 H 3.768691 4.249503 5.638716 6.214139 3.783139 20 H 6.204070 6.718138 8.104900 8.630008 6.172521 21 H 7.495432 8.339647 9.708665 10.402361 8.028691 22 H 7.003895 8.141064 9.391799 10.261163 8.151278 23 N 5.173466 6.482300 7.552020 8.532657 6.796996 24 O 6.270250 7.561996 8.599643 9.576480 7.873165 25 O 4.627858 6.007234 6.952347 7.985103 6.484055 26 H 2.593546 3.906895 4.890781 5.881864 4.389038 27 H 2.163239 3.390845 3.869736 4.950343 4.281833 28 H 3.408987 3.853352 3.387069 4.289428 4.936105 29 H 6.028038 5.279251 3.897192 3.629804 5.971328 30 H 5.114289 4.157823 2.825200 2.345615 4.692447 31 H 5.116543 4.152435 2.826880 2.348482 4.682399 11 12 13 14 15 11 N 0.000000 12 C 1.275442 0.000000 13 C 2.388061 1.474602 0.000000 14 C 3.679871 2.545784 1.404843 0.000000 15 C 4.836565 3.820777 2.449736 1.390741 0.000000 16 C 5.047542 4.298822 2.826507 2.398040 1.384598 17 C 4.204088 3.766966 2.434106 2.757138 2.400383 18 C 2.821107 2.481600 1.402483 2.386449 2.775681 19 H 2.459462 2.638709 2.128140 3.360830 3.856933 20 H 4.837325 4.619442 3.408509 3.840437 3.383138 21 H 6.106170 5.381263 3.909111 3.380336 2.140648 22 H 5.779421 4.677878 3.413867 2.134688 1.080639 23 N 4.268743 3.013171 2.514763 1.474367 2.428683 24 O 5.397152 4.124190 3.544105 2.310861 2.728875 25 O 3.968437 2.818318 2.861916 2.320521 3.474746 26 H 2.072882 1.088559 2.197879 2.780531 4.156241 27 H 2.752745 2.711836 4.070188 4.740251 6.120241 28 H 4.628321 4.976310 6.420658 7.173105 8.557820 29 H 7.410970 8.269988 9.697861 10.776994 12.089048 30 H 6.413321 7.327381 8.693284 9.844688 11.095464 31 H 6.413754 7.445450 8.788651 9.985160 11.229895 16 17 18 19 20 16 C 0.000000 17 C 1.394081 0.000000 18 C 2.410463 1.384229 0.000000 19 H 3.396207 2.150713 1.081509 0.000000 20 H 2.151151 1.083325 2.138354 2.476154 0.000000 21 H 1.082611 2.157095 3.393676 4.295829 2.487271 22 H 2.155975 3.391774 3.855943 4.937016 4.292831 23 N 3.712744 4.228800 3.763062 4.634605 5.311898 24 O 4.099391 4.895321 4.668641 5.609041 5.955039 25 O 4.651497 4.944968 4.220380 4.913925 6.007281 26 H 4.907741 4.611263 3.431164 3.698918 5.541030 27 H 6.842295 6.411430 5.123707 5.092676 7.246819 28 H 9.235170 8.684937 7.335471 7.086784 9.428705 29 H 12.440650 11.542178 10.171314 9.525450 11.996908 30 H 11.340308 10.378965 9.039192 8.335661 10.769604 31 H 11.426731 10.417442 9.077514 8.328557 10.769739 21 22 23 24 25 21 H 0.000000 22 H 2.488429 0.000000 23 N 4.568153 2.586169 0.000000 24 O 4.760185 2.421505 1.225021 0.000000 25 O 5.568401 3.713184 1.227567 2.169932 0.000000 26 H 5.974457 4.832346 2.693583 3.710856 2.272546 27 H 7.913812 6.756711 4.412532 5.419057 3.473616 28 H 10.314666 9.192339 6.785640 7.686620 5.806337 29 H 13.500695 12.899099 10.737294 11.683379 9.923809 30 H 12.375993 11.955608 9.968075 10.904270 9.315942 31 H 12.459300 12.118748 10.151210 11.197318 9.397824 26 27 28 29 30 26 H 0.000000 27 H 2.178780 0.000000 28 H 4.477620 2.465197 0.000000 29 H 8.114977 6.479222 4.405595 0.000000 30 H 7.280647 6.030978 4.452750 1.780293 0.000000 31 H 7.511872 6.012493 4.431025 1.780375 1.787163 31 31 H 0.000000 Stoichiometry C14H12N2O3 Framework group C1[X(C14H12N2O3)] Deg. of freedom 87 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 6.548337 -0.234538 0.294895 2 8 0 5.518422 0.709687 0.036604 3 6 0 4.230908 0.269117 -0.010440 4 6 0 3.264146 1.242293 -0.289290 5 6 0 1.927345 0.902971 -0.353730 6 6 0 1.513185 -0.424746 -0.146884 7 6 0 2.491166 -1.391357 0.090801 8 6 0 3.837350 -1.056221 0.178003 9 1 0 4.563242 -1.831192 0.379642 10 1 0 2.178005 -2.419892 0.220990 11 7 0 0.179592 -0.858490 -0.205709 12 6 0 -0.779697 -0.062195 0.063424 13 6 0 -2.177369 -0.525947 -0.013391 14 6 0 -3.296554 0.320399 0.055216 15 6 0 -4.599025 -0.166782 0.074862 16 6 0 -4.819085 -1.531163 -0.009695 17 6 0 -3.730662 -2.398384 -0.091689 18 6 0 -2.438461 -1.902175 -0.082566 19 1 0 -1.586815 -2.567715 -0.120201 20 1 0 -3.893410 -3.467636 -0.153392 21 1 0 -5.831389 -1.914933 -0.012440 22 1 0 -5.418740 0.534182 0.141936 23 7 0 -3.157834 1.788076 0.076154 24 8 0 -4.008944 2.427312 0.682509 25 8 0 -2.216165 2.288306 -0.532080 26 1 0 -0.611661 0.964642 0.383315 27 1 0 1.200759 1.667101 -0.600945 28 1 0 3.589715 2.260041 -0.464895 29 1 0 7.477919 0.330231 0.288077 30 1 0 6.418312 -0.707474 1.272884 31 1 0 6.585751 -1.004537 -0.481444 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9761566 0.1489909 0.1306118 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 585 symmetry adapted basis functions of A symmetry. 585 basis functions, 894 primitive gaussians, 623 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1280.7259158755 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 585 RedAO= T EigKep= 1.06D-06 NBF= 585 NBsUse= 584 1.00D-06 EigRej= 6.22D-07 NBFU= 584 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384976/Gau-120299.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) = -876.029377795 A.U. after 2 cycles NFock= 2 Conv=0.42D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 584 NBasis= 585 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 584 NOA= 67 NOB= 67 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.22630838D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 32 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 3.61D-14 1.04D-09 XBig12= 6.28D+02 1.37D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 3.61D-14 1.04D-09 XBig12= 1.69D+02 4.80D+00. 93 vectors produced by pass 2 Test12= 3.61D-14 1.04D-09 XBig12= 2.18D+00 1.63D-01. 93 vectors produced by pass 3 Test12= 3.61D-14 1.04D-09 XBig12= 1.44D-02 9.61D-03. 93 vectors produced by pass 4 Test12= 3.61D-14 1.04D-09 XBig12= 5.30D-05 5.90D-04. 92 vectors produced by pass 5 Test12= 3.61D-14 1.04D-09 XBig12= 1.05D-07 2.44D-05. 46 vectors produced by pass 6 Test12= 3.61D-14 1.04D-09 XBig12= 1.52D-10 7.53D-07. 3 vectors produced by pass 7 Test12= 3.61D-14 1.04D-09 XBig12= 2.15D-13 4.45D-08. 1 vectors produced by pass 8 Test12= 3.61D-14 1.04D-09 XBig12= 3.29D-16 1.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 607 with 96 vectors. Isotropic polarizability for W= 0.000000 231.00 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16885 -19.16870 -19.16602 -14.56263 -14.32528 Alpha occ. eigenvalues -- -10.25105 -10.24368 -10.23289 -10.22836 -10.22184 Alpha occ. eigenvalues -- -10.20881 -10.20879 -10.20462 -10.20405 -10.19968 Alpha occ. eigenvalues -- -10.18382 -10.18259 -10.18177 -10.17895 -1.24397 Alpha occ. eigenvalues -- -1.08020 -1.07046 -0.95225 -0.90338 -0.86038 Alpha occ. eigenvalues -- -0.82009 -0.79711 -0.76811 -0.75669 -0.72356 Alpha occ. eigenvalues -- -0.70699 -0.66589 -0.62925 -0.62725 -0.60703 Alpha occ. eigenvalues -- -0.58603 -0.56188 -0.55401 -0.54742 -0.53060 Alpha occ. eigenvalues -- -0.52292 -0.51643 -0.49961 -0.48208 -0.47789 Alpha occ. eigenvalues -- -0.46742 -0.46017 -0.45573 -0.43616 -0.42981 Alpha occ. eigenvalues -- -0.41611 -0.41298 -0.40391 -0.39478 -0.38383 Alpha occ. eigenvalues -- -0.37671 -0.36797 -0.34287 -0.33056 -0.32957 Alpha occ. eigenvalues -- -0.32360 -0.31617 -0.28798 -0.28415 -0.27542 Alpha occ. eigenvalues -- -0.26786 -0.22050 Alpha virt. eigenvalues -- -0.10579 -0.07581 -0.02831 -0.02401 -0.00981 Alpha virt. eigenvalues -- -0.00332 -0.00095 0.01534 0.01601 0.02264 Alpha virt. eigenvalues -- 0.02576 0.03120 0.03404 0.03816 0.04279 Alpha virt. eigenvalues -- 0.04600 0.05091 0.05348 0.05915 0.06530 Alpha virt. eigenvalues -- 0.07364 0.07724 0.08302 0.08731 0.09136 Alpha virt. eigenvalues -- 0.09260 0.10324 0.10957 0.11051 0.11421 Alpha virt. eigenvalues -- 0.11693 0.12447 0.12867 0.13090 0.13310 Alpha virt. eigenvalues -- 0.13882 0.14021 0.14334 0.14542 0.14659 Alpha virt. eigenvalues -- 0.14853 0.15220 0.15866 0.16305 0.16364 Alpha virt. eigenvalues -- 0.16817 0.17346 0.17687 0.17835 0.18594 Alpha virt. eigenvalues -- 0.18778 0.19010 0.19258 0.19616 0.19893 Alpha virt. eigenvalues -- 0.20017 0.20506 0.20668 0.21042 0.21351 Alpha virt. eigenvalues -- 0.21379 0.21651 0.22206 0.22616 0.22737 Alpha virt. eigenvalues -- 0.23095 0.23474 0.24099 0.24510 0.24740 Alpha virt. eigenvalues -- 0.24892 0.25138 0.25542 0.26139 0.26340 Alpha virt. eigenvalues -- 0.26780 0.27402 0.27455 0.27712 0.28069 Alpha virt. eigenvalues -- 0.28556 0.28956 0.29552 0.30020 0.30297 Alpha virt. eigenvalues -- 0.30589 0.30855 0.31084 0.31517 0.32441 Alpha virt. eigenvalues -- 0.32660 0.33048 0.33501 0.34183 0.34694 Alpha virt. eigenvalues -- 0.34889 0.35035 0.35373 0.36200 0.37104 Alpha virt. eigenvalues -- 0.37469 0.38033 0.39391 0.40191 0.40586 Alpha virt. eigenvalues -- 0.41423 0.42219 0.42700 0.43285 0.43695 Alpha virt. eigenvalues -- 0.45221 0.47243 0.47940 0.48199 0.49063 Alpha virt. eigenvalues -- 0.49917 0.50079 0.51022 0.51391 0.51834 Alpha virt. eigenvalues -- 0.52274 0.52287 0.52986 0.53118 0.53280 Alpha virt. eigenvalues -- 0.54244 0.55227 0.55911 0.56798 0.57029 Alpha virt. eigenvalues -- 0.58394 0.58540 0.59046 0.59270 0.59462 Alpha virt. eigenvalues -- 0.59890 0.60491 0.60833 0.61573 0.61890 Alpha virt. eigenvalues -- 0.62890 0.63318 0.63764 0.63927 0.64384 Alpha virt. eigenvalues -- 0.65115 0.65689 0.66577 0.67203 0.67830 Alpha virt. eigenvalues -- 0.68529 0.69031 0.69193 0.70221 0.70900 Alpha virt. eigenvalues -- 0.71553 0.71693 0.72575 0.72928 0.73739 Alpha virt. eigenvalues -- 0.74135 0.74341 0.75004 0.75917 0.76399 Alpha virt. eigenvalues -- 0.76770 0.77536 0.78011 0.78266 0.79325 Alpha virt. eigenvalues -- 0.80061 0.80715 0.81696 0.81912 0.82363 Alpha virt. eigenvalues -- 0.83093 0.83523 0.84099 0.84442 0.84687 Alpha virt. eigenvalues -- 0.85131 0.85837 0.86655 0.87702 0.88426 Alpha virt. eigenvalues -- 0.88915 0.89274 0.89982 0.90664 0.91626 Alpha virt. eigenvalues -- 0.92349 0.92894 0.94503 0.94919 0.95950 Alpha virt. eigenvalues -- 0.97286 0.98111 0.98472 0.99533 1.00286 Alpha virt. eigenvalues -- 1.01394 1.02530 1.04208 1.04821 1.05218 Alpha virt. eigenvalues -- 1.06367 1.06958 1.08550 1.09077 1.11187 Alpha virt. eigenvalues -- 1.11553 1.12645 1.13873 1.14620 1.15109 Alpha virt. eigenvalues -- 1.15533 1.16108 1.17160 1.17613 1.17907 Alpha virt. eigenvalues -- 1.19463 1.19838 1.20826 1.22006 1.22394 Alpha virt. eigenvalues -- 1.23373 1.23973 1.24840 1.25664 1.26166 Alpha virt. eigenvalues -- 1.27121 1.28549 1.29556 1.30703 1.31218 Alpha virt. eigenvalues -- 1.32207 1.32541 1.32996 1.34030 1.34525 Alpha virt. eigenvalues -- 1.34993 1.36446 1.36997 1.38269 1.39752 Alpha virt. eigenvalues -- 1.40288 1.41176 1.42398 1.43067 1.43377 Alpha virt. eigenvalues -- 1.45735 1.48046 1.48352 1.49919 1.51116 Alpha virt. eigenvalues -- 1.52088 1.53703 1.53798 1.54393 1.55327 Alpha virt. eigenvalues -- 1.57411 1.58162 1.59413 1.60152 1.61342 Alpha virt. eigenvalues -- 1.62815 1.63860 1.64803 1.65365 1.66229 Alpha virt. eigenvalues -- 1.66791 1.67887 1.70213 1.71489 1.71814 Alpha virt. eigenvalues -- 1.73123 1.74749 1.75899 1.77224 1.78395 Alpha virt. eigenvalues -- 1.79174 1.80387 1.82845 1.83751 1.84826 Alpha virt. eigenvalues -- 1.85060 1.87760 1.88046 1.89624 1.92442 Alpha virt. eigenvalues -- 1.93300 1.96260 1.97186 1.98274 1.99962 Alpha virt. eigenvalues -- 2.01983 2.04252 2.06319 2.08921 2.11510 Alpha virt. eigenvalues -- 2.14585 2.15764 2.17384 2.17894 2.19857 Alpha virt. eigenvalues -- 2.23267 2.23647 2.24344 2.28586 2.28799 Alpha virt. eigenvalues -- 2.29667 2.32179 2.35332 2.36214 2.38567 Alpha virt. eigenvalues -- 2.39051 2.39926 2.49098 2.50788 2.51210 Alpha virt. eigenvalues -- 2.54249 2.55495 2.59579 2.61673 2.62006 Alpha virt. eigenvalues -- 2.62588 2.62643 2.63521 2.64342 2.65678 Alpha virt. eigenvalues -- 2.66953 2.67050 2.67538 2.70128 2.74193 Alpha virt. eigenvalues -- 2.74404 2.75071 2.76627 2.78012 2.78403 Alpha virt. eigenvalues -- 2.80422 2.81029 2.82002 2.83581 2.84378 Alpha virt. eigenvalues -- 2.85142 2.87196 2.89115 2.89788 2.91169 Alpha virt. eigenvalues -- 2.92028 2.94658 2.96860 2.98622 3.02081 Alpha virt. eigenvalues -- 3.03651 3.05082 3.09124 3.09591 3.10363 Alpha virt. eigenvalues -- 3.10866 3.11498 3.12413 3.12952 3.13462 Alpha virt. eigenvalues -- 3.14598 3.17173 3.18110 3.19953 3.20812 Alpha virt. eigenvalues -- 3.23382 3.25122 3.27091 3.27456 3.27912 Alpha virt. eigenvalues -- 3.28554 3.30153 3.30532 3.31219 3.32074 Alpha virt. eigenvalues -- 3.34608 3.34785 3.35682 3.36504 3.37151 Alpha virt. eigenvalues -- 3.38354 3.39400 3.41360 3.42071 3.42875 Alpha virt. eigenvalues -- 3.44621 3.45823 3.46360 3.48299 3.48547 Alpha virt. eigenvalues -- 3.49664 3.50510 3.52838 3.53625 3.54261 Alpha virt. eigenvalues -- 3.55324 3.57407 3.57857 3.58264 3.58673 Alpha virt. eigenvalues -- 3.59841 3.60500 3.60931 3.61749 3.62976 Alpha virt. eigenvalues -- 3.63814 3.64436 3.65421 3.66170 3.68441 Alpha virt. eigenvalues -- 3.71873 3.73528 3.74413 3.75244 3.76589 Alpha virt. eigenvalues -- 3.77236 3.78197 3.78852 3.81431 3.82813 Alpha virt. eigenvalues -- 3.84446 3.85223 3.86022 3.86878 3.90820 Alpha virt. eigenvalues -- 3.91304 3.92534 3.92934 3.95183 3.95908 Alpha virt. eigenvalues -- 3.96478 3.96975 4.01756 4.02258 4.04897 Alpha virt. eigenvalues -- 4.07741 4.11054 4.12653 4.14368 4.16164 Alpha virt. eigenvalues -- 4.16662 4.24059 4.26199 4.33984 4.34556 Alpha virt. eigenvalues -- 4.41040 4.52865 4.54383 4.56686 4.59880 Alpha virt. eigenvalues -- 4.65860 4.69201 4.77307 4.80108 4.82067 Alpha virt. eigenvalues -- 4.84513 4.86437 4.90030 5.00993 5.02705 Alpha virt. eigenvalues -- 5.03347 5.04194 5.06472 5.07583 5.11171 Alpha virt. eigenvalues -- 5.13882 5.16364 5.27029 5.28956 5.31975 Alpha virt. eigenvalues -- 5.40931 5.42816 5.49660 5.54485 5.75738 Alpha virt. eigenvalues -- 5.89918 5.96024 6.31037 6.74605 6.78882 Alpha virt. eigenvalues -- 6.80725 6.82538 6.93598 6.97753 6.98338 Alpha virt. eigenvalues -- 7.03029 7.03729 7.07531 7.14491 7.25126 Alpha virt. eigenvalues -- 7.26436 7.44258 7.51181 23.65019 23.71814 Alpha virt. eigenvalues -- 23.93895 23.98687 23.99831 24.01626 24.03679 Alpha virt. eigenvalues -- 24.06525 24.10729 24.11318 24.13003 24.15299 Alpha virt. eigenvalues -- 24.16822 24.23211 35.56951 35.73424 49.93360 Alpha virt. eigenvalues -- 50.01832 50.04203 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.865623 0.209279 -0.051566 0.097431 0.055927 -0.030912 2 O 0.209279 8.406203 0.516664 -0.709627 0.031659 -0.062535 3 C -0.051566 0.516664 7.123992 -1.023400 0.356815 -1.456653 4 C 0.097431 -0.709627 -1.023400 11.493118 -1.307536 0.368636 5 C 0.055927 0.031659 0.356815 -1.307536 8.853855 -0.605665 6 C -0.030912 -0.062535 -1.456653 0.368636 -0.605665 10.146412 7 C 0.006477 0.059330 1.376453 -2.896096 -1.848748 -1.993401 8 C -0.231081 0.102409 -0.556952 -0.293430 -0.417963 0.682494 9 H 0.000167 -0.007697 -0.141207 -0.001554 -0.002547 0.049177 10 H 0.000476 -0.000382 -0.002488 -0.006904 0.028600 -0.033657 11 N 0.000609 0.001461 -0.000679 -0.001596 0.213338 0.314225 12 C -0.005970 0.000978 -0.295495 0.556538 0.914961 0.170467 13 C -0.000317 0.000581 -0.043049 -0.228851 -0.888991 -1.133147 14 C -0.000100 -0.000034 -0.013039 -0.006492 0.000538 0.076992 15 C -0.000019 -0.000000 -0.008398 0.041470 0.160319 -0.245895 16 C 0.000001 0.000001 0.000854 -0.005554 -0.020168 0.000282 17 C 0.000009 -0.000004 -0.000113 0.012226 0.053116 0.059172 18 C -0.000056 -0.000025 0.017014 -0.046504 -0.228080 -0.433233 19 H 0.000001 0.000000 0.000041 0.000465 0.008412 0.000757 20 H 0.000000 0.000000 -0.000002 0.000001 0.000084 -0.000014 21 H -0.000000 -0.000000 -0.000000 0.000001 0.000018 -0.000007 22 H 0.000000 0.000000 0.000000 -0.000003 -0.000018 0.000183 23 N 0.000004 -0.000001 0.002680 -0.005548 -0.015719 0.034462 24 O -0.000000 0.000000 -0.000021 0.001417 0.003853 -0.003862 25 O -0.000000 0.000000 -0.001983 0.025533 0.055154 -0.082847 26 H -0.000016 -0.000002 -0.004574 0.032750 0.060480 -0.052200 27 H 0.000112 -0.000654 0.026018 -0.118360 0.497073 -0.078848 28 H -0.000895 0.006181 -0.064384 0.445544 -0.089143 0.023778 29 H 0.405903 -0.052900 0.026934 0.008580 0.002392 -0.000199 30 H 0.413535 -0.032276 -0.046405 -0.009788 -0.002094 -0.001389 31 H 0.411834 -0.030573 -0.054302 0.014560 -0.008904 0.004819 7 8 9 10 11 12 1 C 0.006477 -0.231081 0.000167 0.000476 0.000609 -0.005970 2 O 0.059330 0.102409 -0.007697 -0.000382 0.001461 0.000978 3 C 1.376453 -0.556952 -0.141207 -0.002488 -0.000679 -0.295495 4 C -2.896096 -0.293430 -0.001554 -0.006904 -0.001596 0.556538 5 C -1.848748 -0.417963 -0.002547 0.028600 0.213338 0.914961 6 C -1.993401 0.682494 0.049177 -0.033657 0.314225 0.170467 7 C 14.991710 -2.226264 -0.019788 0.417921 -0.561527 -1.646157 8 C -2.226264 8.083042 0.461617 -0.067349 0.066424 0.275363 9 H -0.019788 0.461617 0.584104 -0.006399 -0.000970 0.000415 10 H 0.417921 -0.067349 -0.006399 0.568944 0.009774 0.005900 11 N -0.561527 0.066424 -0.000970 0.009774 6.952995 0.537986 12 C -1.646157 0.275363 0.000415 0.005900 0.537986 15.601371 13 C 0.476250 0.062369 -0.000442 -0.003200 -0.209751 -7.627106 14 C -0.018412 0.028942 0.000006 0.000586 -0.100739 0.963556 15 C -0.150063 0.014847 0.000002 0.000140 0.008160 0.068997 16 C 0.025024 -0.002399 -0.000001 -0.000048 -0.009184 -0.073195 17 C -0.061492 -0.004714 0.000006 -0.000147 0.078500 0.178449 18 C 0.436404 -0.094054 0.000045 -0.003504 -0.092808 -3.807387 19 H -0.011161 0.001329 -0.000000 0.000204 0.006900 0.014966 20 H -0.000235 0.000026 0.000000 0.000000 -0.000134 0.001902 21 H -0.000023 -0.000001 -0.000000 0.000000 0.000055 0.000520 22 H 0.000018 0.000001 0.000000 0.000000 0.000010 0.011286 23 N 0.020397 -0.003333 -0.000000 0.000010 0.000506 -0.299799 24 O -0.000448 0.000119 -0.000000 0.000000 -0.000798 0.132595 25 O -0.032011 0.002312 -0.000000 -0.000003 0.000439 0.260802 26 H -0.046075 0.003699 -0.000002 0.000231 -0.037251 0.593563 27 H 0.020355 -0.002602 0.000113 -0.000515 -0.003563 0.007142 28 H -0.019822 0.044619 -0.000407 0.000101 -0.000332 0.002018 29 H -0.003727 -0.017142 0.000247 -0.000002 0.000003 0.000009 30 H 0.025500 0.026406 -0.001200 0.000035 0.000010 -0.000182 31 H 0.010638 0.026877 -0.001442 0.000046 -0.000029 0.000147 13 14 15 16 17 18 1 C -0.000317 -0.000100 -0.000019 0.000001 0.000009 -0.000056 2 O 0.000581 -0.000034 -0.000000 0.000001 -0.000004 -0.000025 3 C -0.043049 -0.013039 -0.008398 0.000854 -0.000113 0.017014 4 C -0.228851 -0.006492 0.041470 -0.005554 0.012226 -0.046504 5 C -0.888991 0.000538 0.160319 -0.020168 0.053116 -0.228080 6 C -1.133147 0.076992 -0.245895 0.000282 0.059172 -0.433233 7 C 0.476250 -0.018412 -0.150063 0.025024 -0.061492 0.436404 8 C 0.062369 0.028942 0.014847 -0.002399 -0.004714 -0.094054 9 H -0.000442 0.000006 0.000002 -0.000001 0.000006 0.000045 10 H -0.003200 0.000586 0.000140 -0.000048 -0.000147 -0.003504 11 N -0.209751 -0.100739 0.008160 -0.009184 0.078500 -0.092808 12 C -7.627106 0.963556 0.068997 -0.073195 0.178449 -3.807387 13 C 18.289347 -2.618830 -1.698772 0.022673 -0.779300 1.306342 14 C -2.618830 11.964039 -1.064658 -0.852759 0.629750 -2.606953 15 C -1.698772 -1.064658 10.755842 -0.764409 0.256261 -1.607377 16 C 0.022673 -0.852759 -0.764409 6.277137 -0.069616 1.178254 17 C -0.779300 0.629750 0.256261 -0.069616 7.034866 -1.334167 18 C 1.306342 -2.606953 -1.607377 1.178254 -1.334167 13.313765 19 H -0.028068 -0.008417 0.012118 0.016782 -0.077195 0.407777 20 H 0.041421 -0.002841 0.014280 -0.072986 0.405274 -0.048119 21 H 0.014302 0.021941 -0.043216 0.407528 -0.059753 0.000102 22 H -0.027543 -0.163283 0.511838 -0.002530 0.012601 0.003278 23 N 0.055883 0.066119 -0.063457 -0.020109 0.023804 0.067193 24 O 0.019310 -0.048948 -0.132044 0.098735 -0.000589 -0.065248 25 O -0.275323 -0.037128 0.221135 -0.003698 -0.019193 -0.068830 26 H -0.195458 0.033565 0.024397 -0.001967 -0.007772 -0.098764 27 H -0.018645 0.019264 0.001669 0.000007 -0.000638 -0.009439 28 H -0.000992 0.000086 0.000013 -0.000002 -0.000000 -0.000194 29 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 30 H -0.000022 -0.000002 -0.000000 0.000000 0.000001 0.000009 31 H 0.000011 -0.000000 0.000000 -0.000000 -0.000000 0.000001 19 20 21 22 23 24 1 C 0.000001 0.000000 -0.000000 0.000000 0.000004 -0.000000 2 O 0.000000 0.000000 -0.000000 0.000000 -0.000001 0.000000 3 C 0.000041 -0.000002 -0.000000 0.000000 0.002680 -0.000021 4 C 0.000465 0.000001 0.000001 -0.000003 -0.005548 0.001417 5 C 0.008412 0.000084 0.000018 -0.000018 -0.015719 0.003853 6 C 0.000757 -0.000014 -0.000007 0.000183 0.034462 -0.003862 7 C -0.011161 -0.000235 -0.000023 0.000018 0.020397 -0.000448 8 C 0.001329 0.000026 -0.000001 0.000001 -0.003333 0.000119 9 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 10 H 0.000204 0.000000 0.000000 0.000000 0.000010 0.000000 11 N 0.006900 -0.000134 0.000055 0.000010 0.000506 -0.000798 12 C 0.014966 0.001902 0.000520 0.011286 -0.299799 0.132595 13 C -0.028068 0.041421 0.014302 -0.027543 0.055883 0.019310 14 C -0.008417 -0.002841 0.021941 -0.163283 0.066119 -0.048948 15 C 0.012118 0.014280 -0.043216 0.511838 -0.063457 -0.132044 16 C 0.016782 -0.072986 0.407528 -0.002530 -0.020109 0.098735 17 C -0.077195 0.405274 -0.059753 0.012601 0.023804 -0.000589 18 C 0.407777 -0.048119 0.000102 0.003278 0.067193 -0.065248 19 H 0.527067 -0.004914 -0.000341 0.000063 0.000009 0.000095 20 H -0.004914 0.573382 -0.005083 -0.000320 0.000372 -0.000006 21 H -0.000341 -0.005083 0.571776 -0.005137 -0.000797 0.000103 22 H 0.000063 -0.000320 -0.005137 0.524961 -0.001878 0.006281 23 N 0.000009 0.000372 -0.000797 -0.001878 6.671241 0.282036 24 O 0.000095 -0.000006 0.000103 0.006281 0.282036 7.872693 25 O 0.000096 -0.000011 0.000076 -0.000166 0.192256 -0.031447 26 H 0.000249 0.000027 -0.000003 0.000015 0.019748 -0.000497 27 H 0.000004 0.000000 -0.000000 0.000000 -0.002439 0.000012 28 H 0.000000 0.000000 0.000000 0.000000 0.000007 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 25 26 27 28 29 30 1 C -0.000000 -0.000016 0.000112 -0.000895 0.405903 0.413535 2 O 0.000000 -0.000002 -0.000654 0.006181 -0.052900 -0.032276 3 C -0.001983 -0.004574 0.026018 -0.064384 0.026934 -0.046405 4 C 0.025533 0.032750 -0.118360 0.445544 0.008580 -0.009788 5 C 0.055154 0.060480 0.497073 -0.089143 0.002392 -0.002094 6 C -0.082847 -0.052200 -0.078848 0.023778 -0.000199 -0.001389 7 C -0.032011 -0.046075 0.020355 -0.019822 -0.003727 0.025500 8 C 0.002312 0.003699 -0.002602 0.044619 -0.017142 0.026406 9 H -0.000000 -0.000002 0.000113 -0.000407 0.000247 -0.001200 10 H -0.000003 0.000231 -0.000515 0.000101 -0.000002 0.000035 11 N 0.000439 -0.037251 -0.003563 -0.000332 0.000003 0.000010 12 C 0.260802 0.593563 0.007142 0.002018 0.000009 -0.000182 13 C -0.275323 -0.195458 -0.018645 -0.000992 -0.000000 -0.000022 14 C -0.037128 0.033565 0.019264 0.000086 0.000000 -0.000002 15 C 0.221135 0.024397 0.001669 0.000013 0.000000 -0.000000 16 C -0.003698 -0.001967 0.000007 -0.000002 -0.000000 0.000000 17 C -0.019193 -0.007772 -0.000638 -0.000000 -0.000000 0.000001 18 C -0.068830 -0.098764 -0.009439 -0.000194 -0.000000 0.000009 19 H 0.000096 0.000249 0.000004 0.000000 0.000000 0.000000 20 H -0.000011 0.000027 0.000000 0.000000 0.000000 -0.000000 21 H 0.000076 -0.000003 -0.000000 0.000000 0.000000 -0.000000 22 H -0.000166 0.000015 0.000000 0.000000 0.000000 0.000000 23 N 0.192256 0.019748 -0.002439 0.000007 -0.000000 0.000000 24 O -0.031447 -0.000497 0.000012 0.000000 0.000000 0.000000 25 O 7.972577 -0.017401 0.003006 -0.000012 -0.000000 0.000000 26 H -0.017401 0.591562 0.001512 0.000166 0.000000 -0.000000 27 H 0.003006 0.001512 0.560797 -0.006370 -0.000000 -0.000002 28 H -0.000012 0.000166 -0.006370 0.564519 -0.000067 0.000096 29 H -0.000000 0.000000 -0.000000 -0.000067 0.546951 -0.027753 30 H 0.000000 -0.000000 -0.000002 0.000096 -0.027753 0.572225 31 H -0.000000 0.000000 -0.000001 0.000096 -0.027796 -0.050719 31 1 C 0.411834 2 O -0.030573 3 C -0.054302 4 C 0.014560 5 C -0.008904 6 C 0.004819 7 C 0.010638 8 C 0.026877 9 H -0.001442 10 H 0.000046 11 N -0.000029 12 C 0.000147 13 C 0.000011 14 C -0.000000 15 C 0.000000 16 C -0.000000 17 C -0.000000 18 C 0.000001 19 H -0.000000 20 H 0.000000 21 H 0.000000 22 H -0.000000 23 N -0.000000 24 O -0.000000 25 O -0.000000 26 H 0.000000 27 H -0.000001 28 H 0.000096 29 H -0.027796 30 H -0.050719 31 H 0.569664 Mulliken charges: 1 1 C -0.146455 2 O -0.438035 3 C 0.317244 4 C -0.437028 5 C 0.138981 6 C 0.282609 7 C -0.331028 8 C 0.034387 9 H 0.087757 10 H 0.091628 11 N -0.172035 12 C -0.544643 13 C 1.489319 14 C -0.262749 15 C -0.313184 16 C -0.128655 17 C -0.329344 18 C -0.185444 19 H 0.132761 20 H 0.097895 21 H 0.097941 22 H 0.130341 23 N -0.023648 24 O -0.133345 25 O -0.163334 26 H 0.100014 27 H 0.104989 28 H 0.095398 29 H 0.138569 30 H 0.134015 31 H 0.135075 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.261205 2 O -0.438035 3 C 0.317244 4 C -0.341630 5 C 0.243971 6 C 0.282609 7 C -0.239400 8 C 0.122144 11 N -0.172035 12 C -0.444629 13 C 1.489319 14 C -0.262749 15 C -0.182843 16 C -0.030714 17 C -0.231449 18 C -0.052683 23 N -0.023648 24 O -0.133345 25 O -0.163334 APT charges: 1 1 C 0.578939 2 O -1.129818 3 C 0.788415 4 C -0.249688 5 C 0.059344 6 C -0.042763 7 C 0.125279 8 C -0.232119 9 H 0.043053 10 H 0.053175 11 N -0.158007 12 C 0.158982 13 C 0.182214 14 C -0.054761 15 C -0.083111 16 C -0.135982 17 C 0.130806 18 C -0.187015 19 H 0.082661 20 H 0.039376 21 H 0.042263 22 H 0.084363 23 N 1.185764 24 O -0.693963 25 O -0.642811 26 H 0.021972 27 H 0.058417 28 H 0.048645 29 H -0.006931 30 H -0.033499 31 H -0.033203 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.505306 2 O -1.129818 3 C 0.788415 4 C -0.201043 5 C 0.117761 6 C -0.042763 7 C 0.178454 8 C -0.189066 11 N -0.158007 12 C 0.180955 13 C 0.182214 14 C -0.054761 15 C 0.001252 16 C -0.093719 17 C 0.170182 18 C -0.104354 23 N 1.185764 24 O -0.693963 25 O -0.642811 Electronic spatial extent (au): = 7721.0662 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2979 Y= -4.2270 Z= 0.4947 Tot= 4.4494 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.4649 YY= -112.0397 ZZ= -114.8656 XY= 8.3515 XZ= 4.2163 YZ= -1.7980 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 20.6585 YY= -8.9163 ZZ= -11.7422 XY= 8.3515 XZ= 4.2163 YZ= -1.7980 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 75.8628 YYY= -26.2416 ZZZ= 2.2208 XYY= 18.9893 XXY= -89.9635 XXZ= 2.1296 XZZ= 4.9948 YZZ= 10.7390 YYZ= -2.5508 XYZ= 0.3888 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7237.0640 YYYY= -1362.4978 ZZZZ= -177.6677 XXXY= -17.1177 XXXZ= 149.3719 YYYX= 110.7137 YYYZ= -7.8302 ZZZX= 1.5838 ZZZY= 1.5902 XXYY= -1709.0418 XXZZ= -1566.6377 YYZZ= -273.1647 XXYZ= -40.4896 YYXZ= 17.1515 ZZXY= -26.8921 N-N= 1.280725915875D+03 E-N=-4.604670387810D+03 KE= 8.726246239987D+02 Exact polarizability: 382.443 10.467 201.535 -3.961 -1.107 109.034 Approx polarizability: 530.849 7.874 348.466 -19.425 -2.149 185.041 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.0800 -0.0005 0.0005 0.0007 0.4998 2.6838 Low frequencies --- 23.0529 38.9319 44.6702 Diagonal vibrational polarizability: 100.2701531 19.5337709 59.1784104 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 -- 23.0488 38.9309 44.6700 Red. masses -- 4.0655 5.5838 6.1702 Frc consts -- 0.0013 0.0050 0.0073 IR Inten -- 0.2751 1.8374 3.0548 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 -0.16 -0.05 0.05 0.24 -0.02 0.19 -0.07 2 8 0.01 -0.02 0.05 -0.04 0.04 0.17 -0.09 0.14 -0.03 3 6 0.01 -0.00 0.03 -0.03 0.02 0.03 -0.06 0.06 -0.01 4 6 0.00 0.05 0.22 -0.02 0.02 0.05 -0.12 0.01 0.02 5 6 -0.00 0.06 0.21 -0.01 0.01 -0.06 -0.10 -0.07 0.03 6 6 -0.00 0.03 0.02 -0.01 -0.01 -0.18 -0.02 -0.09 0.03 7 6 0.00 -0.01 -0.16 -0.01 -0.02 -0.23 0.03 -0.04 0.00 8 6 0.01 -0.03 -0.16 -0.01 -0.01 -0.12 0.01 0.03 -0.01 9 1 0.01 -0.06 -0.30 -0.01 -0.02 -0.15 0.06 0.07 -0.03 10 1 0.00 -0.02 -0.31 0.00 -0.04 -0.33 0.10 -0.06 -0.00 11 7 -0.00 0.04 -0.00 -0.01 -0.01 -0.21 -0.01 -0.14 0.02 12 6 -0.01 0.01 0.07 0.01 -0.03 -0.11 0.00 -0.16 0.14 13 6 -0.00 0.00 0.05 -0.00 -0.02 -0.05 -0.01 -0.09 0.07 14 6 -0.01 -0.00 -0.01 0.02 -0.01 0.03 0.04 -0.01 0.00 15 6 -0.01 -0.01 -0.03 0.01 0.02 0.15 0.01 0.09 -0.09 16 6 0.01 -0.02 0.02 -0.01 0.02 0.20 -0.08 0.11 -0.11 17 6 0.02 -0.01 0.08 -0.03 0.00 0.11 -0.14 0.03 -0.04 18 6 0.01 -0.00 0.09 -0.02 -0.02 -0.01 -0.10 -0.07 0.05 19 1 0.02 0.00 0.14 -0.04 -0.03 -0.06 -0.15 -0.13 0.09 20 1 0.03 -0.02 0.12 -0.05 0.00 0.14 -0.21 0.04 -0.06 21 1 0.01 -0.03 0.01 -0.02 0.03 0.29 -0.11 0.18 -0.18 22 1 -0.01 -0.02 -0.08 0.03 0.03 0.21 0.05 0.15 -0.14 23 7 -0.02 -0.00 -0.07 0.06 -0.01 -0.02 0.16 -0.02 0.01 24 8 -0.08 0.03 -0.18 0.13 0.03 0.04 0.19 0.05 -0.03 25 8 0.04 -0.03 -0.01 0.01 -0.05 -0.12 0.23 -0.10 0.05 26 1 -0.01 -0.01 0.15 0.02 -0.06 -0.04 0.04 -0.20 0.27 27 1 -0.00 0.11 0.35 -0.01 0.02 -0.03 -0.15 -0.11 0.04 28 1 0.00 0.07 0.36 -0.03 0.04 0.15 -0.18 0.03 0.02 29 1 0.02 -0.07 -0.11 -0.06 0.07 0.40 -0.06 0.25 -0.09 30 1 0.07 -0.23 -0.23 -0.16 -0.02 0.20 0.03 0.17 -0.07 31 1 -0.03 0.06 -0.28 0.07 0.10 0.20 0.00 0.21 -0.08 4 5 6 A A A Frequencies -- 54.0886 89.0799 113.6910 Red. masses -- 8.7761 3.9747 4.3519 Frc consts -- 0.0151 0.0186 0.0331 IR Inten -- 1.1335 0.9664 2.8112 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.22 -0.03 0.00 0.22 -0.04 -0.11 -0.11 2 8 -0.01 -0.01 -0.01 0.02 -0.04 -0.14 -0.02 -0.01 0.19 3 6 -0.00 -0.02 -0.07 0.02 -0.02 -0.11 -0.03 0.02 0.07 4 6 0.01 -0.03 -0.15 0.02 0.01 -0.03 0.01 0.02 -0.08 5 6 0.01 -0.03 -0.17 0.01 0.03 0.04 0.01 0.04 -0.17 6 6 0.01 -0.02 -0.12 -0.00 0.03 0.02 -0.02 0.06 -0.12 7 6 -0.00 -0.02 -0.08 -0.00 0.00 -0.10 -0.05 0.05 -0.01 8 6 -0.01 -0.01 -0.04 0.01 -0.02 -0.16 -0.06 0.04 0.09 9 1 -0.01 -0.00 0.01 0.00 -0.05 -0.24 -0.09 0.04 0.20 10 1 -0.00 -0.02 -0.06 -0.01 0.00 -0.13 -0.08 0.06 0.01 11 7 -0.00 0.00 -0.11 -0.01 0.04 0.09 -0.02 0.07 -0.14 12 6 0.04 -0.01 0.06 -0.01 0.03 0.12 0.00 0.02 0.07 13 6 0.02 0.02 0.07 -0.00 0.00 0.11 0.01 -0.00 0.09 14 6 0.01 0.02 0.05 -0.01 -0.01 -0.01 0.00 -0.01 -0.02 15 6 0.01 -0.01 0.00 -0.01 -0.00 -0.15 0.00 -0.02 -0.16 16 6 0.03 -0.01 0.00 0.00 -0.01 -0.15 0.02 -0.02 -0.12 17 6 0.04 0.00 0.03 0.02 -0.01 0.03 0.04 -0.02 0.09 18 6 0.03 0.02 0.06 0.01 -0.00 0.15 0.03 -0.01 0.18 19 1 0.04 0.03 0.07 0.02 0.00 0.26 0.04 -0.01 0.31 20 1 0.05 -0.00 0.03 0.03 -0.01 0.05 0.05 -0.03 0.17 21 1 0.03 -0.02 -0.02 0.01 -0.01 -0.26 0.03 -0.03 -0.22 22 1 0.01 -0.02 -0.03 -0.02 -0.01 -0.25 -0.01 -0.02 -0.27 23 7 -0.03 0.02 0.06 -0.01 -0.01 0.01 0.02 -0.02 0.02 24 8 -0.29 0.02 -0.30 0.05 -0.02 0.10 0.06 -0.04 0.09 25 8 0.20 0.04 0.42 -0.06 -0.00 -0.07 0.01 -0.02 0.01 26 1 0.09 -0.07 0.21 -0.02 0.03 0.12 0.02 -0.03 0.23 27 1 0.01 -0.05 -0.21 0.00 0.06 0.12 0.03 0.03 -0.27 28 1 0.01 -0.04 -0.18 0.02 0.01 -0.00 0.05 0.01 -0.11 29 1 -0.04 0.04 0.29 -0.03 0.01 0.34 -0.01 -0.16 -0.14 30 1 -0.16 0.12 0.24 -0.24 0.15 0.27 0.08 -0.28 -0.18 31 1 0.09 -0.05 0.30 0.16 -0.11 0.35 -0.20 0.03 -0.26 7 8 9 A A A Frequencies -- 132.1019 161.5938 189.6655 Red. masses -- 4.6948 5.0895 6.1232 Frc consts -- 0.0483 0.0783 0.1298 IR Inten -- 10.7340 3.3395 1.9767 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.12 -0.03 0.04 0.07 -0.03 -0.20 -0.01 -0.01 2 8 -0.03 0.06 0.10 -0.03 0.05 0.19 -0.18 -0.00 -0.05 3 6 0.01 -0.03 0.01 0.00 -0.04 -0.02 -0.17 -0.02 -0.00 4 6 -0.02 -0.06 0.01 -0.00 -0.07 -0.11 -0.17 -0.02 0.04 5 6 -0.00 -0.11 -0.01 0.01 -0.09 -0.11 -0.14 -0.05 0.04 6 6 0.03 -0.12 -0.01 0.01 -0.07 -0.01 -0.07 -0.06 0.03 7 6 0.07 -0.10 -0.05 0.03 -0.07 -0.07 -0.09 -0.07 0.01 8 6 0.06 -0.06 -0.06 0.03 -0.06 -0.09 -0.11 -0.04 -0.01 9 1 0.09 -0.04 -0.09 0.05 -0.04 -0.09 -0.08 -0.01 -0.04 10 1 0.10 -0.11 -0.06 0.05 -0.08 -0.05 -0.09 -0.07 0.01 11 7 0.02 -0.12 0.09 -0.00 -0.02 0.13 -0.04 -0.02 0.06 12 6 0.03 -0.01 -0.17 0.03 0.02 0.16 0.03 0.08 -0.02 13 6 0.01 0.03 -0.06 0.02 0.04 0.16 0.08 0.09 -0.03 14 6 0.01 0.04 -0.12 0.00 0.02 0.18 0.07 0.04 -0.04 15 6 0.01 0.04 -0.15 0.01 -0.00 0.12 0.11 -0.05 -0.00 16 6 -0.00 0.04 -0.02 0.03 0.00 -0.07 0.22 -0.08 0.02 17 6 -0.01 0.02 0.16 0.05 0.03 -0.18 0.26 -0.02 -0.01 18 6 -0.01 0.02 0.11 0.04 0.05 -0.02 0.21 0.07 -0.03 19 1 -0.01 0.01 0.20 0.05 0.07 -0.08 0.27 0.15 -0.04 20 1 -0.01 0.01 0.32 0.07 0.04 -0.38 0.32 -0.03 0.01 21 1 -0.01 0.05 -0.02 0.04 -0.01 -0.17 0.24 -0.14 0.06 22 1 0.01 0.05 -0.22 0.00 -0.02 0.15 0.05 -0.12 0.01 23 7 -0.05 0.05 0.00 -0.06 0.03 0.01 0.07 0.05 -0.01 24 8 -0.08 -0.06 0.08 -0.06 0.09 -0.06 0.08 0.04 0.01 25 8 -0.08 0.18 0.06 -0.12 -0.03 -0.13 0.08 0.06 0.00 26 1 0.04 0.09 -0.51 0.07 0.03 0.12 0.09 0.09 -0.09 27 1 -0.01 -0.12 -0.01 -0.00 -0.11 -0.15 -0.17 -0.08 0.05 28 1 -0.06 -0.05 0.04 -0.01 -0.07 -0.14 -0.17 -0.01 0.05 29 1 0.01 0.21 0.05 -0.01 0.16 0.19 -0.19 -0.03 -0.03 30 1 0.11 -0.03 -0.10 0.04 -0.24 -0.18 -0.22 0.03 0.01 31 1 0.13 0.24 -0.15 0.15 0.31 -0.27 -0.22 -0.04 0.02 10 11 12 A A A Frequencies -- 211.2369 241.4554 259.1312 Red. masses -- 2.3828 2.0384 2.4485 Frc consts -- 0.0626 0.0700 0.0969 IR Inten -- 2.8369 2.3238 3.4961 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.10 0.01 0.11 0.12 -0.01 -0.08 -0.07 -0.00 2 8 0.01 0.01 0.07 -0.01 -0.02 -0.04 0.01 0.00 -0.11 3 6 0.00 0.04 -0.06 0.00 -0.08 -0.00 -0.01 0.05 0.02 4 6 0.01 0.04 -0.10 0.02 -0.06 0.01 -0.03 0.04 0.06 5 6 -0.00 0.05 -0.02 0.01 -0.01 0.02 -0.02 -0.02 0.03 6 6 -0.01 0.06 0.08 -0.02 0.01 0.02 0.03 -0.04 -0.03 7 6 0.00 0.06 0.02 -0.05 -0.02 0.05 0.04 -0.00 0.05 8 6 0.00 0.04 -0.08 -0.03 -0.06 0.04 0.02 0.05 0.08 9 1 0.01 0.03 -0.13 -0.04 -0.08 0.02 0.04 0.07 0.08 10 1 -0.00 0.06 0.04 -0.08 -0.01 0.06 0.07 -0.01 0.07 11 7 0.01 -0.00 0.16 -0.04 0.07 -0.08 0.03 -0.06 -0.12 12 6 -0.03 0.01 -0.03 -0.03 0.04 0.04 0.05 -0.08 0.00 13 6 -0.01 -0.03 -0.05 -0.03 0.03 -0.04 0.04 -0.03 0.04 14 6 -0.00 -0.02 -0.05 -0.04 0.01 -0.05 0.06 0.01 0.05 15 6 -0.01 -0.01 -0.01 -0.03 -0.02 -0.03 0.06 0.03 0.02 16 6 -0.02 -0.01 0.04 0.01 -0.03 0.03 0.01 0.04 -0.03 17 6 -0.03 -0.02 0.01 0.03 -0.01 0.03 -0.01 0.01 -0.01 18 6 -0.02 -0.03 -0.05 0.01 0.03 -0.03 0.00 -0.02 0.04 19 1 -0.03 -0.03 -0.06 0.03 0.05 -0.02 -0.02 -0.05 0.05 20 1 -0.04 -0.02 0.03 0.06 -0.01 0.07 -0.04 0.02 -0.03 21 1 -0.02 -0.00 0.09 0.02 -0.07 0.08 0.00 0.08 -0.08 22 1 -0.00 0.00 0.01 -0.05 -0.04 -0.03 0.07 0.05 0.02 23 7 0.04 -0.02 -0.01 -0.00 -0.00 -0.01 -0.01 0.02 0.01 24 8 0.04 -0.02 -0.01 0.03 0.01 0.02 -0.06 -0.03 -0.01 25 8 0.07 -0.02 0.05 0.03 -0.03 0.02 -0.08 0.08 -0.05 26 1 -0.08 0.07 -0.21 -0.02 -0.02 0.24 0.08 -0.11 0.11 27 1 -0.01 0.04 -0.03 0.03 0.01 0.02 -0.04 -0.04 0.02 28 1 0.00 0.04 -0.14 0.06 -0.07 -0.01 -0.07 0.05 0.08 29 1 -0.06 -0.11 0.48 -0.01 0.32 0.43 -0.08 -0.06 0.53 30 1 -0.34 -0.47 -0.21 -0.07 -0.20 -0.19 -0.44 -0.37 -0.20 31 1 0.13 0.19 -0.28 0.49 0.36 -0.24 0.21 0.17 -0.23 13 14 15 A A A Frequencies -- 279.9910 324.2089 375.8118 Red. masses -- 3.4197 5.1148 9.1722 Frc consts -- 0.1580 0.3168 0.7632 IR Inten -- 4.0915 7.0931 2.7941 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.00 -0.07 -0.10 0.01 0.13 -0.01 0.02 2 8 -0.00 0.02 0.05 0.09 0.08 -0.01 0.07 -0.04 0.03 3 6 0.00 0.01 -0.03 0.06 0.11 -0.01 0.03 0.02 -0.02 4 6 -0.00 -0.01 -0.07 -0.02 0.02 0.01 0.01 0.01 -0.04 5 6 -0.01 -0.02 0.00 0.01 -0.13 0.01 -0.03 0.05 0.01 6 6 0.01 -0.02 0.05 0.04 -0.14 0.02 -0.07 0.05 -0.01 7 6 0.02 -0.02 -0.01 0.14 -0.06 0.02 -0.05 0.08 -0.01 8 6 0.02 0.00 -0.04 0.12 0.09 -0.01 -0.04 0.05 -0.00 9 1 0.03 0.01 -0.04 0.16 0.13 -0.03 -0.07 0.02 0.02 10 1 0.05 -0.03 -0.03 0.28 -0.10 0.04 -0.04 0.08 -0.02 11 7 0.01 0.03 -0.02 -0.02 -0.05 -0.07 -0.05 -0.11 -0.01 12 6 0.02 -0.06 0.27 0.02 -0.01 0.03 -0.11 -0.19 0.02 13 6 0.02 -0.01 -0.05 -0.07 0.12 -0.06 -0.10 -0.15 0.03 14 6 0.04 0.01 -0.13 -0.16 0.04 -0.04 -0.02 0.02 0.00 15 6 0.03 0.03 -0.06 -0.14 -0.06 -0.09 0.03 -0.16 0.00 16 6 0.01 0.02 0.15 -0.02 -0.10 0.01 0.06 -0.21 -0.01 17 6 -0.02 0.01 0.03 0.06 -0.00 0.06 -0.00 -0.29 -0.04 18 6 -0.01 -0.01 -0.14 0.01 0.12 -0.05 -0.05 -0.20 0.01 19 1 -0.02 -0.02 -0.19 0.06 0.19 -0.06 0.02 -0.11 0.02 20 1 -0.03 0.01 0.12 0.17 -0.03 0.16 -0.01 -0.29 -0.07 21 1 0.00 0.03 0.35 0.02 -0.20 0.05 0.04 -0.16 0.00 22 1 0.05 0.04 -0.08 -0.20 -0.13 -0.14 -0.07 -0.27 0.02 23 7 0.00 0.02 -0.06 -0.11 0.04 0.02 0.03 0.26 -0.00 24 8 -0.03 -0.11 0.03 0.04 0.20 0.06 0.09 0.33 -0.00 25 8 -0.05 0.13 -0.03 -0.00 -0.15 0.03 -0.00 0.33 0.01 26 1 0.01 -0.18 0.70 0.11 -0.08 0.23 -0.16 -0.17 -0.01 27 1 -0.04 -0.05 -0.01 -0.05 -0.19 -0.01 0.00 0.10 0.05 28 1 -0.02 -0.01 -0.12 -0.16 0.07 -0.00 0.00 0.02 -0.05 29 1 0.01 -0.08 -0.14 0.03 -0.27 0.05 0.09 0.04 -0.01 30 1 0.05 0.06 0.05 -0.19 -0.09 -0.00 0.18 -0.02 0.02 31 1 -0.16 -0.08 0.06 -0.18 -0.10 0.00 0.16 -0.01 0.02 16 17 18 A A A Frequencies -- 392.3320 418.7752 434.2114 Red. masses -- 5.6265 4.1412 3.1496 Frc consts -- 0.5103 0.4279 0.3499 IR Inten -- 5.0793 3.1687 6.0688 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 0.01 0.02 -0.02 0.01 0.03 -0.00 0.01 2 8 -0.04 0.06 0.14 0.05 0.03 -0.01 0.01 -0.01 0.03 3 6 0.01 -0.04 -0.21 0.03 0.04 0.02 0.00 0.00 -0.04 4 6 0.02 -0.06 -0.23 -0.02 0.00 0.05 -0.03 0.04 0.17 5 6 -0.01 0.01 0.26 -0.00 -0.08 -0.04 -0.00 -0.03 -0.17 6 6 0.01 0.01 0.22 -0.02 -0.06 -0.01 -0.02 0.01 0.03 7 6 0.01 -0.01 0.15 0.02 -0.02 0.02 -0.04 0.05 0.24 8 6 0.03 -0.03 -0.10 0.03 0.03 -0.03 0.01 -0.03 -0.24 9 1 0.04 -0.02 -0.08 0.04 0.04 -0.07 0.03 -0.07 -0.45 10 1 0.02 -0.01 0.16 0.10 -0.04 0.07 -0.06 0.09 0.50 11 7 0.01 0.04 -0.24 -0.07 0.03 -0.02 -0.02 -0.00 -0.05 12 6 -0.00 -0.02 -0.12 -0.04 0.06 0.02 -0.01 -0.01 -0.01 13 6 0.01 -0.01 -0.09 -0.05 0.05 0.00 0.00 -0.01 -0.01 14 6 0.02 0.00 0.04 -0.06 0.01 -0.20 0.02 -0.00 0.04 15 6 0.03 0.01 0.09 -0.06 -0.04 0.20 0.02 0.01 -0.02 16 6 0.02 0.02 -0.10 -0.03 -0.04 -0.00 0.02 0.01 -0.01 17 6 0.01 0.00 0.01 0.00 0.01 -0.18 0.00 -0.01 0.03 18 6 0.01 -0.02 0.11 -0.01 0.03 0.21 0.01 -0.01 -0.02 19 1 0.01 -0.03 0.24 0.01 0.05 0.47 0.01 -0.01 -0.05 20 1 -0.01 0.00 0.04 0.04 0.02 -0.39 -0.01 -0.00 0.07 21 1 0.01 0.04 -0.23 -0.01 -0.08 0.04 0.01 0.03 -0.04 22 1 0.03 0.01 0.18 -0.07 -0.08 0.51 0.02 0.02 -0.06 23 7 -0.00 0.01 0.02 0.02 -0.01 -0.13 0.01 0.00 0.02 24 8 -0.02 0.01 -0.01 0.05 -0.12 0.02 -0.01 0.00 -0.01 25 8 -0.02 -0.00 -0.01 0.07 0.10 0.02 -0.01 -0.00 -0.01 26 1 -0.01 -0.11 0.19 -0.02 0.04 0.07 0.01 -0.04 0.07 27 1 -0.05 0.02 0.41 -0.01 -0.10 -0.10 0.02 -0.08 -0.39 28 1 0.02 -0.07 -0.34 -0.09 0.03 0.07 -0.05 0.08 0.36 29 1 -0.02 -0.06 -0.14 0.05 -0.07 0.02 0.03 0.00 -0.07 30 1 0.05 0.04 0.04 -0.02 -0.02 0.00 0.08 0.04 0.04 31 1 -0.22 -0.01 0.02 -0.01 -0.03 0.01 -0.00 -0.04 0.04 19 20 21 A A A Frequencies -- 448.5013 498.4377 508.8058 Red. masses -- 5.4960 5.4883 3.1283 Frc consts -- 0.6514 0.8034 0.4772 IR Inten -- 0.1742 1.6527 2.1320 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.08 0.04 -0.02 -0.02 0.00 -0.03 0.01 0.00 2 8 0.15 -0.11 0.05 0.09 0.13 -0.01 -0.02 0.01 0.05 3 6 0.02 0.12 -0.06 0.09 0.04 -0.03 0.02 -0.05 -0.17 4 6 -0.11 0.06 -0.08 0.00 -0.06 0.01 0.02 -0.01 0.00 5 6 -0.15 -0.03 0.07 0.03 -0.17 0.05 0.01 0.05 0.07 6 6 -0.16 -0.05 0.00 -0.06 -0.12 -0.03 0.02 0.01 -0.13 7 6 -0.07 0.06 -0.03 0.01 -0.09 0.00 -0.01 0.04 0.08 8 6 -0.10 0.18 -0.01 0.03 0.04 0.02 0.01 -0.02 -0.00 9 1 -0.09 0.19 0.05 0.02 0.05 0.11 -0.04 0.00 0.25 10 1 0.06 0.02 -0.02 0.15 -0.12 0.10 -0.07 0.10 0.35 11 7 -0.13 -0.15 -0.01 -0.16 0.20 -0.03 0.02 -0.09 -0.03 12 6 -0.05 -0.05 -0.01 -0.15 0.22 -0.06 0.05 -0.03 -0.03 13 6 -0.01 0.04 0.01 -0.05 -0.05 0.14 0.00 0.03 0.21 14 6 0.02 0.03 0.03 0.03 -0.04 0.18 -0.03 0.01 -0.03 15 6 0.02 0.07 -0.01 0.00 -0.00 -0.08 -0.04 -0.01 -0.11 16 6 0.08 0.08 0.00 0.00 -0.01 0.03 -0.02 -0.03 0.15 17 6 0.09 0.08 0.02 -0.02 -0.07 0.05 0.00 0.03 -0.11 18 6 0.07 0.06 -0.02 -0.02 -0.07 -0.10 -0.01 0.05 0.02 19 1 0.09 0.09 -0.06 -0.01 -0.04 -0.37 -0.01 0.07 -0.15 20 1 0.07 0.08 0.04 -0.06 -0.06 -0.01 0.05 0.04 -0.34 21 1 0.09 0.04 -0.01 -0.01 0.02 -0.06 -0.01 -0.07 0.29 22 1 0.02 0.07 -0.06 -0.01 0.00 -0.34 -0.05 -0.01 -0.25 23 7 0.01 -0.05 0.01 0.12 -0.01 0.02 -0.02 -0.00 -0.05 24 8 -0.03 -0.09 -0.00 0.03 -0.09 -0.06 0.02 -0.02 0.02 25 8 -0.00 -0.06 -0.02 0.04 0.11 -0.03 0.02 0.01 0.01 26 1 0.07 -0.07 -0.03 -0.24 0.26 -0.15 0.13 0.02 -0.26 27 1 -0.16 -0.02 0.14 0.01 -0.15 0.14 0.01 0.15 0.34 28 1 -0.29 0.11 -0.13 -0.15 -0.01 0.05 0.04 0.04 0.27 29 1 0.20 0.06 0.00 0.07 -0.18 0.04 -0.02 0.00 -0.02 30 1 0.39 -0.08 0.05 -0.14 -0.02 -0.02 0.00 -0.00 -0.00 31 1 0.37 -0.07 0.04 -0.14 -0.01 -0.01 -0.06 0.02 -0.01 22 23 24 A A A Frequencies -- 551.0592 555.7691 582.2545 Red. masses -- 4.9500 2.5345 5.2472 Frc consts -- 0.8856 0.4612 1.0481 IR Inten -- 24.6731 21.1027 0.3108 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.03 -0.02 0.00 -0.00 -0.00 -0.01 0.01 -0.00 2 8 0.10 0.21 -0.04 -0.00 -0.02 -0.03 -0.02 -0.02 0.00 3 6 0.15 -0.08 0.07 -0.02 0.03 0.18 -0.01 -0.03 0.01 4 6 0.10 -0.19 0.04 0.00 -0.00 -0.04 0.01 -0.01 -0.00 5 6 0.03 0.03 -0.02 -0.01 0.01 0.00 -0.01 0.07 -0.00 6 6 -0.14 0.07 -0.00 -0.01 0.04 0.18 0.01 0.04 0.00 7 6 -0.07 0.14 -0.03 0.00 0.01 0.00 0.02 0.06 0.00 8 6 0.03 -0.08 0.01 0.01 -0.01 -0.04 0.03 -0.02 0.00 9 1 -0.17 -0.28 -0.05 0.05 -0.07 -0.45 0.01 -0.05 -0.03 10 1 -0.12 0.15 -0.10 0.03 -0.04 -0.35 -0.03 0.07 -0.04 11 7 -0.12 -0.15 0.01 0.01 -0.02 -0.09 0.03 -0.12 0.00 12 6 -0.11 -0.13 0.02 0.02 -0.01 -0.08 0.07 -0.06 0.02 13 6 -0.08 -0.01 -0.03 -0.00 0.01 0.14 -0.04 0.14 0.01 14 6 -0.02 0.05 -0.01 -0.01 0.00 0.03 -0.07 0.01 0.18 15 6 -0.01 0.08 0.02 -0.02 -0.00 -0.09 -0.13 -0.11 0.11 16 6 0.12 0.08 -0.01 -0.01 -0.02 0.11 -0.13 -0.13 -0.14 17 6 0.09 0.03 0.01 0.00 0.01 -0.07 0.01 0.01 0.16 18 6 0.07 -0.00 -0.00 -0.01 0.02 0.03 -0.07 0.20 -0.10 19 1 0.12 0.06 0.04 -0.00 0.03 -0.11 -0.05 0.24 -0.27 20 1 0.02 0.04 0.04 0.02 0.02 -0.27 0.23 -0.02 0.26 21 1 0.14 0.03 -0.02 -0.00 -0.04 0.16 -0.10 -0.19 -0.45 22 1 -0.04 0.04 0.05 -0.03 -0.00 -0.25 -0.18 -0.15 -0.03 23 7 -0.00 -0.01 0.00 0.00 0.00 -0.02 0.13 -0.01 -0.05 24 8 -0.03 -0.04 0.01 0.01 -0.02 0.00 0.05 -0.17 -0.05 25 8 0.00 -0.04 -0.01 0.01 0.01 -0.00 0.08 0.16 -0.05 26 1 -0.03 -0.14 -0.00 0.08 -0.02 -0.09 0.20 -0.10 0.07 27 1 0.21 0.20 -0.07 0.03 -0.08 -0.35 0.02 0.09 -0.03 28 1 0.17 -0.22 -0.01 0.05 -0.09 -0.44 0.08 -0.03 -0.03 29 1 0.08 -0.27 0.05 -0.01 0.01 -0.01 -0.02 0.03 -0.01 30 1 -0.32 0.03 -0.04 -0.00 0.02 0.01 0.00 0.01 0.00 31 1 -0.31 0.03 -0.03 0.03 -0.02 0.02 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 638.8408 653.8413 693.5932 Red. masses -- 5.9005 6.8678 6.4742 Frc consts -- 1.4188 1.7299 1.8350 IR Inten -- 0.8000 2.5123 9.1825 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.01 -0.05 0.06 -0.01 -0.04 0.01 -0.01 2 8 0.11 0.11 -0.01 0.02 0.06 -0.01 -0.09 -0.09 0.01 3 6 0.07 -0.02 0.02 0.00 0.09 0.00 -0.03 -0.01 -0.04 4 6 -0.09 -0.15 0.01 0.26 0.21 -0.02 0.03 0.06 0.01 5 6 -0.13 -0.01 0.02 0.33 -0.10 0.05 0.04 0.02 -0.04 6 6 -0.10 0.02 -0.01 -0.01 -0.08 0.02 0.03 0.01 0.02 7 6 -0.07 0.09 -0.01 -0.26 -0.21 0.02 0.12 0.01 -0.03 8 6 -0.03 -0.02 -0.01 -0.33 0.10 -0.06 0.11 0.00 0.03 9 1 -0.15 -0.14 -0.03 -0.29 0.12 -0.10 0.17 0.08 0.12 10 1 -0.10 0.09 -0.03 -0.19 -0.23 0.01 0.16 0.00 -0.01 11 7 -0.02 -0.01 0.00 -0.02 -0.10 0.02 -0.06 0.01 0.01 12 6 0.13 0.13 0.02 0.03 -0.06 0.02 -0.15 -0.06 -0.02 13 6 0.17 0.11 -0.05 0.02 0.05 -0.01 -0.18 0.12 -0.06 14 6 0.18 -0.01 -0.04 0.04 0.03 -0.01 0.05 0.26 0.06 15 6 0.26 -0.18 -0.04 0.07 -0.04 0.00 0.21 0.01 -0.04 16 6 -0.15 -0.13 0.01 -0.02 -0.03 -0.01 0.18 -0.01 0.05 17 6 -0.15 -0.06 -0.03 -0.02 -0.02 0.01 -0.04 -0.23 -0.06 18 6 -0.17 0.14 0.03 -0.06 0.07 -0.00 -0.21 0.12 0.06 19 1 -0.25 0.03 0.15 -0.06 0.07 0.02 -0.03 0.34 0.13 20 1 0.08 -0.10 0.03 0.06 -0.03 0.04 0.02 -0.23 -0.13 21 1 -0.24 0.11 0.15 -0.04 0.03 0.01 0.08 0.26 0.06 22 1 0.36 -0.08 0.06 0.08 -0.04 0.04 0.05 -0.17 -0.18 23 7 -0.02 0.01 0.04 -0.00 0.01 0.00 0.04 0.06 0.04 24 8 -0.01 0.05 0.01 -0.01 -0.01 0.01 -0.11 -0.12 0.04 25 8 -0.02 -0.05 0.00 0.01 -0.02 -0.01 0.08 -0.11 -0.07 26 1 0.22 0.11 0.02 0.12 -0.05 -0.06 -0.16 -0.08 0.05 27 1 -0.04 0.05 -0.04 0.31 -0.12 0.03 0.02 0.02 0.02 28 1 -0.13 -0.15 -0.05 0.20 0.22 -0.07 0.09 0.06 0.14 29 1 0.13 -0.17 0.04 -0.00 -0.02 0.00 -0.11 0.14 -0.03 30 1 -0.07 -0.02 -0.01 -0.10 0.06 -0.02 0.06 0.01 0.00 31 1 -0.08 -0.02 -0.00 -0.10 0.05 -0.01 0.06 0.01 -0.00 28 29 30 A A A Frequencies -- 717.7721 739.2230 762.6948 Red. masses -- 4.4458 3.0903 2.0623 Frc consts -- 1.3495 0.9950 0.7068 IR Inten -- 14.2509 18.9062 24.5529 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.02 -0.01 0.01 -0.02 0.01 -0.00 2 8 0.00 0.01 0.01 0.03 0.04 0.02 -0.03 -0.03 0.01 3 6 0.01 -0.01 -0.08 0.02 -0.04 -0.22 0.01 -0.01 -0.08 4 6 0.01 0.01 0.04 -0.03 0.01 0.10 0.02 0.01 0.04 5 6 0.01 -0.00 -0.05 -0.01 -0.02 -0.12 0.03 -0.02 -0.03 6 6 -0.01 0.01 0.06 -0.01 0.05 0.22 -0.03 0.01 0.09 7 6 -0.01 -0.01 -0.05 -0.03 -0.04 -0.10 0.03 0.03 -0.03 8 6 -0.02 0.00 0.04 -0.05 0.00 0.11 0.02 0.03 0.05 9 1 -0.04 0.02 0.16 -0.09 0.02 0.31 0.03 0.03 0.03 10 1 -0.01 -0.01 -0.09 -0.05 -0.06 -0.38 0.09 -0.01 -0.20 11 7 0.01 -0.02 0.02 0.04 0.01 -0.01 -0.05 -0.02 -0.04 12 6 -0.01 -0.02 -0.00 0.02 -0.02 -0.04 -0.01 0.02 -0.01 13 6 -0.00 0.01 -0.22 0.01 -0.01 0.00 0.00 -0.00 0.16 14 6 -0.02 -0.06 0.14 0.00 0.00 0.03 0.01 -0.01 -0.09 15 6 -0.11 -0.01 -0.14 0.01 -0.00 0.03 0.01 -0.01 -0.02 16 6 -0.07 -0.05 0.11 0.00 0.01 0.03 -0.01 0.00 -0.11 17 6 0.03 0.08 -0.16 -0.00 0.00 0.03 0.00 0.01 0.00 18 6 0.04 0.03 0.12 0.00 -0.01 0.02 -0.00 0.01 -0.07 19 1 0.02 -0.02 0.58 -0.00 -0.01 -0.20 -0.01 0.00 0.03 20 1 0.10 0.06 0.01 -0.02 0.02 -0.27 0.03 -0.02 0.46 21 1 -0.01 -0.19 0.44 -0.01 0.04 -0.32 0.00 -0.03 0.50 22 1 -0.09 0.01 -0.13 0.00 0.02 -0.26 0.05 -0.02 0.57 23 7 0.17 -0.04 0.22 -0.07 0.01 -0.10 0.04 -0.01 0.07 24 8 -0.00 -0.00 -0.09 0.01 0.00 0.03 -0.01 0.01 -0.02 25 8 -0.05 0.06 -0.06 0.02 -0.00 0.03 -0.02 -0.00 -0.01 26 1 -0.00 -0.07 0.16 0.01 -0.06 0.11 0.05 0.04 -0.12 27 1 0.01 -0.01 -0.06 -0.02 -0.09 -0.29 0.07 -0.02 -0.15 28 1 -0.00 0.04 0.18 -0.08 0.07 0.38 0.02 0.02 0.10 29 1 0.00 -0.01 0.00 0.05 -0.06 0.01 -0.05 0.06 -0.02 30 1 -0.00 -0.00 -0.00 -0.00 -0.02 -0.00 0.02 0.01 0.00 31 1 -0.01 0.01 -0.00 -0.03 0.00 -0.01 0.01 0.01 -0.00 31 32 33 A A A Frequencies -- 780.3583 808.4935 813.2930 Red. masses -- 4.4946 2.6420 1.2609 Frc consts -- 1.6126 1.0175 0.4914 IR Inten -- 17.6248 12.9197 4.1982 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.05 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 8 0.12 0.15 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.01 3 6 -0.04 -0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.00 0.01 4 6 -0.11 0.03 -0.03 -0.00 0.00 0.00 -0.00 0.01 0.07 5 6 -0.13 0.07 -0.01 -0.00 0.00 0.00 -0.00 0.01 0.05 6 6 0.11 0.03 -0.02 0.00 0.00 0.00 -0.01 0.00 0.02 7 6 -0.10 -0.17 0.03 -0.00 -0.00 0.00 0.01 -0.01 -0.07 8 6 -0.08 -0.12 0.01 -0.00 -0.00 0.01 0.01 -0.01 -0.09 9 1 -0.07 -0.12 -0.03 0.00 -0.01 -0.02 -0.08 0.10 0.65 10 1 -0.31 -0.11 -0.02 -0.00 -0.01 -0.03 -0.03 0.07 0.42 11 7 0.18 0.08 0.01 0.00 -0.00 -0.01 0.01 -0.00 -0.00 12 6 0.06 -0.05 -0.03 0.01 0.00 0.01 0.01 0.00 -0.01 13 6 -0.07 0.01 0.08 -0.01 0.01 0.03 -0.00 0.00 0.01 14 6 -0.06 0.10 -0.02 -0.01 0.01 -0.22 -0.00 0.00 -0.00 15 6 -0.08 0.06 -0.02 -0.02 -0.00 0.04 -0.01 0.00 -0.00 16 6 0.07 0.01 -0.06 -0.01 -0.01 0.04 0.00 0.00 -0.00 17 6 -0.00 -0.10 -0.02 0.00 -0.01 0.10 -0.00 -0.01 0.00 18 6 -0.04 -0.01 -0.03 -0.01 0.01 0.03 -0.00 -0.01 -0.00 19 1 0.03 0.07 0.06 0.01 0.05 -0.48 0.00 -0.00 -0.02 20 1 -0.05 -0.11 0.28 0.01 0.02 -0.58 -0.01 -0.01 0.00 21 1 0.08 -0.02 0.36 -0.02 0.01 -0.54 0.00 -0.00 0.02 22 1 -0.18 -0.08 0.31 -0.03 -0.01 -0.01 -0.01 -0.00 0.02 23 7 0.05 0.05 0.05 0.12 -0.01 0.21 0.00 0.00 0.00 24 8 -0.07 -0.05 0.01 -0.04 0.02 -0.05 -0.00 -0.00 0.00 25 8 0.05 -0.03 -0.06 -0.04 -0.01 -0.05 0.00 -0.00 -0.00 26 1 -0.00 -0.02 -0.08 0.03 0.01 -0.01 0.02 -0.01 0.01 27 1 -0.26 -0.04 0.02 -0.00 -0.00 -0.02 0.04 -0.09 -0.39 28 1 -0.11 0.03 -0.02 0.00 0.00 -0.01 0.05 -0.09 -0.42 29 1 0.22 -0.24 0.06 0.00 -0.01 -0.00 -0.01 0.01 0.03 30 1 -0.05 -0.04 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 31 1 -0.05 -0.04 0.01 -0.00 -0.00 0.00 0.00 0.01 -0.00 34 35 36 A A A Frequencies -- 841.8141 849.7995 875.0314 Red. masses -- 4.1313 2.1505 8.4677 Frc consts -- 1.7249 0.9150 3.8200 IR Inten -- 16.1862 56.2207 18.9438 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 -0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 2 8 -0.04 -0.05 0.03 -0.01 -0.03 -0.03 0.01 0.02 -0.00 3 6 0.05 -0.01 -0.10 0.00 0.03 0.13 -0.02 -0.01 -0.01 4 6 -0.00 -0.12 0.09 0.01 -0.10 -0.09 0.02 0.14 -0.01 5 6 0.04 -0.11 0.09 0.03 -0.09 -0.07 -0.02 0.11 -0.02 6 6 -0.02 -0.02 -0.07 -0.01 0.02 0.10 -0.03 -0.02 -0.01 7 6 -0.02 0.15 0.01 -0.01 0.06 -0.05 0.03 -0.10 0.02 8 6 -0.08 0.14 0.04 -0.04 0.05 -0.10 0.10 -0.11 0.04 9 1 -0.12 0.00 -0.38 -0.13 0.10 0.40 0.18 -0.05 -0.00 10 1 0.10 0.09 -0.22 0.00 0.10 0.22 0.00 -0.10 0.00 11 7 0.07 -0.00 0.02 0.05 0.02 -0.01 -0.14 -0.03 -0.00 12 6 0.16 0.10 0.03 0.04 -0.01 -0.03 -0.13 -0.01 -0.01 13 6 0.03 0.00 -0.04 0.01 -0.01 0.02 0.08 -0.09 -0.00 14 6 -0.05 0.05 0.02 -0.01 0.01 -0.01 0.08 -0.02 -0.01 15 6 -0.12 0.06 0.02 -0.03 0.00 -0.01 0.04 -0.13 -0.01 16 6 0.02 0.01 0.01 -0.02 -0.01 -0.01 -0.24 -0.10 0.01 17 6 -0.03 -0.11 -0.02 -0.00 -0.00 0.01 0.04 0.24 0.02 18 6 0.02 -0.12 -0.01 0.01 -0.02 0.00 0.16 -0.08 -0.01 19 1 0.01 -0.15 0.11 0.00 -0.03 -0.07 0.00 -0.28 0.00 20 1 -0.17 -0.10 0.04 -0.01 0.00 -0.01 0.15 0.22 -0.02 21 1 0.02 -0.02 -0.04 -0.01 -0.04 0.05 -0.19 -0.25 -0.06 22 1 -0.22 -0.03 -0.10 -0.04 -0.01 0.07 0.16 0.02 0.02 23 7 0.02 0.12 0.01 0.01 0.05 0.01 0.02 0.30 0.00 24 8 -0.11 -0.04 0.06 -0.05 -0.01 0.03 -0.26 -0.02 0.17 25 8 0.11 -0.03 -0.08 0.04 -0.01 -0.03 0.25 -0.08 -0.16 26 1 0.27 0.09 -0.01 0.03 -0.04 0.09 -0.16 -0.01 0.01 27 1 0.17 -0.12 -0.31 -0.01 0.06 0.51 -0.05 0.08 -0.06 28 1 -0.08 -0.17 -0.31 -0.13 0.06 0.58 0.16 0.09 -0.08 29 1 -0.08 0.09 -0.04 -0.04 0.05 0.01 0.04 -0.05 0.01 30 1 0.02 0.02 0.00 0.01 0.00 -0.01 -0.01 -0.01 0.00 31 1 0.01 0.02 0.00 0.02 0.01 -0.01 -0.01 -0.01 0.00 37 38 39 A A A Frequencies -- 894.3767 905.0873 950.5235 Red. masses -- 2.6771 1.8112 1.3901 Frc consts -- 1.2617 0.8742 0.7400 IR Inten -- 4.9296 3.3604 1.7396 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 2 8 0.01 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 3 6 -0.02 -0.01 0.04 -0.01 -0.01 0.01 0.00 -0.01 -0.01 4 6 0.03 0.09 -0.06 0.02 0.05 -0.02 0.00 0.01 0.01 5 6 -0.02 0.09 -0.03 -0.01 0.05 -0.01 -0.00 0.01 -0.03 6 6 -0.03 -0.01 0.06 -0.02 -0.01 0.00 -0.01 0.01 0.05 7 6 0.01 -0.04 0.01 0.00 -0.02 0.00 0.01 -0.02 -0.13 8 6 0.06 -0.08 -0.02 0.02 -0.03 0.01 -0.01 0.01 0.10 9 1 0.07 -0.01 0.22 0.03 -0.02 0.01 0.04 -0.10 -0.51 10 1 -0.02 -0.05 -0.07 -0.00 -0.02 -0.01 -0.06 0.11 0.78 11 7 -0.12 -0.11 -0.04 -0.06 -0.06 0.01 -0.01 -0.01 0.00 12 6 0.10 0.15 0.03 0.05 0.09 -0.00 0.01 0.02 -0.04 13 6 0.04 0.04 0.02 0.02 0.03 -0.07 0.01 0.00 0.02 14 6 -0.02 0.00 -0.04 -0.01 -0.01 0.07 -0.00 -0.00 -0.01 15 6 -0.05 0.04 0.08 -0.03 0.03 -0.10 -0.00 0.00 0.01 16 6 0.03 0.03 0.04 0.01 0.02 -0.04 0.00 0.00 -0.00 17 6 -0.03 -0.10 -0.05 -0.02 -0.07 0.05 -0.00 -0.01 -0.01 18 6 0.00 -0.08 -0.07 0.01 -0.05 0.09 0.00 -0.01 -0.00 19 1 -0.02 -0.13 0.41 0.02 -0.01 -0.52 -0.00 -0.01 0.00 20 1 -0.15 -0.11 0.28 -0.10 -0.03 -0.41 -0.01 -0.01 0.06 21 1 0.01 0.09 -0.25 0.01 0.02 0.30 -0.00 0.01 0.01 22 1 -0.11 0.02 -0.42 -0.01 -0.00 0.54 -0.01 0.00 -0.06 23 7 0.01 -0.01 0.02 -0.02 0.00 -0.03 0.00 -0.00 0.00 24 8 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.00 25 8 -0.01 0.00 -0.00 0.01 0.01 0.01 -0.00 0.00 0.00 26 1 0.33 0.13 -0.02 0.18 -0.00 0.22 0.05 -0.05 0.17 27 1 -0.01 0.12 0.04 0.00 0.06 -0.00 -0.02 0.04 0.14 28 1 0.10 0.12 0.24 0.07 0.04 0.06 0.03 -0.01 -0.08 29 1 0.03 -0.03 0.02 0.01 -0.01 0.00 0.01 -0.01 -0.01 30 1 -0.01 -0.01 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 0.00 31 1 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 40 41 42 A A A Frequencies -- 968.2145 979.8060 988.8215 Red. masses -- 1.3463 1.4507 1.5261 Frc consts -- 0.7436 0.8205 0.8791 IR Inten -- 0.8242 0.6905 3.0475 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.01 0.01 -0.00 2 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 3 6 0.00 -0.00 -0.02 -0.01 0.00 -0.00 0.01 -0.00 0.00 4 6 -0.01 0.02 0.11 -0.01 0.00 0.01 0.01 -0.01 -0.00 5 6 0.01 -0.03 -0.12 0.01 -0.02 -0.02 -0.01 0.02 0.01 6 6 0.00 0.00 0.02 0.00 0.01 0.04 -0.00 -0.01 -0.04 7 6 -0.00 0.01 0.03 0.00 -0.00 -0.02 -0.00 0.00 0.02 8 6 0.00 -0.01 -0.02 0.00 -0.00 0.01 -0.01 0.01 -0.01 9 1 -0.01 0.02 0.11 0.01 -0.01 -0.04 -0.02 0.01 0.03 10 1 -0.00 -0.02 -0.17 -0.03 0.02 0.12 0.04 -0.02 -0.09 11 7 -0.01 -0.01 0.00 -0.01 0.01 -0.05 0.01 -0.01 0.06 12 6 0.01 0.01 -0.02 0.01 -0.02 0.10 -0.01 0.03 -0.14 13 6 0.00 0.00 0.01 0.01 0.00 -0.02 -0.01 -0.00 0.06 14 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.04 -0.00 -0.01 0.00 15 6 -0.00 0.00 0.01 -0.01 0.01 -0.10 0.01 0.00 -0.07 16 6 0.00 0.00 -0.00 0.01 -0.01 0.08 0.00 -0.00 0.09 17 6 -0.00 -0.01 -0.00 0.00 -0.01 0.03 0.00 0.00 -0.03 18 6 0.00 -0.00 0.00 -0.01 0.01 -0.06 -0.00 0.01 -0.04 19 1 0.00 -0.01 -0.01 -0.01 -0.02 0.35 0.00 -0.00 0.21 20 1 -0.01 -0.01 0.02 0.00 -0.00 -0.18 0.01 -0.01 0.16 21 1 -0.00 0.01 0.01 -0.00 0.02 -0.43 -0.01 0.04 -0.49 22 1 -0.01 0.00 -0.03 0.02 -0.01 0.55 0.05 0.00 0.41 23 7 0.00 -0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 -0.01 24 8 0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 25 8 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 26 1 0.02 -0.03 0.10 -0.02 0.17 -0.51 0.03 -0.22 0.64 27 1 -0.07 0.15 0.70 -0.00 0.01 0.10 -0.00 -0.00 -0.07 28 1 0.05 -0.12 -0.62 -0.03 -0.00 -0.06 0.04 -0.01 0.03 29 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 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 43 44 45 A A A Frequencies -- 1012.5774 1022.9539 1057.3093 Red. masses -- 1.3683 2.5559 6.7950 Frc consts -- 0.8266 1.5758 4.4756 IR Inten -- 2.1391 0.1392 78.3891 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.01 0.00 0.00 0.32 -0.30 0.08 2 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.28 0.28 -0.08 3 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.24 -0.03 -0.02 4 6 -0.00 0.01 -0.00 -0.02 0.18 -0.04 0.02 -0.06 0.01 5 6 0.00 -0.01 -0.00 0.07 -0.17 0.05 0.15 -0.06 0.03 6 6 0.00 0.00 0.01 -0.01 0.01 -0.02 0.02 0.01 -0.01 7 6 -0.00 0.01 -0.00 -0.02 0.18 -0.03 0.05 0.09 -0.01 8 6 0.01 -0.01 0.00 0.06 -0.17 0.04 -0.01 0.03 -0.01 9 1 -0.00 -0.02 0.00 -0.19 -0.41 0.05 0.12 0.16 -0.01 10 1 -0.02 0.02 0.01 -0.35 0.28 -0.07 0.10 0.08 -0.01 11 7 -0.00 0.00 -0.02 0.01 0.00 0.01 -0.03 -0.02 0.00 12 6 0.01 -0.01 0.04 0.00 0.00 -0.02 -0.01 0.01 -0.01 13 6 0.00 0.00 -0.03 -0.00 -0.00 0.01 -0.02 0.01 0.00 14 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 15 6 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.01 -0.00 0.00 16 6 -0.00 -0.00 0.06 0.00 -0.00 -0.00 -0.03 0.00 0.00 17 6 -0.00 0.00 -0.12 -0.00 0.00 0.01 0.00 -0.01 0.00 18 6 0.00 -0.01 0.10 -0.00 0.00 -0.01 0.03 -0.01 -0.00 19 1 0.02 0.05 -0.61 -0.01 -0.01 0.05 0.06 0.03 0.02 20 1 0.01 -0.04 0.66 0.00 0.00 -0.04 0.01 -0.01 -0.01 21 1 -0.01 0.03 -0.33 0.01 -0.01 0.02 -0.05 0.04 0.01 22 1 0.01 0.01 0.10 -0.00 -0.00 -0.00 0.04 0.04 -0.00 23 7 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 24 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 25 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 26 1 -0.01 0.06 -0.17 -0.01 -0.03 0.10 0.04 -0.03 0.09 27 1 -0.00 -0.01 0.01 -0.16 -0.40 0.03 0.27 0.03 -0.02 28 1 -0.02 0.01 -0.01 -0.39 0.29 -0.08 0.32 -0.16 0.08 29 1 0.00 -0.00 0.00 0.03 -0.02 0.01 0.22 -0.16 0.05 30 1 0.00 -0.00 0.00 -0.02 0.00 -0.00 0.20 -0.20 0.08 31 1 0.00 -0.00 0.00 -0.02 0.00 -0.00 0.21 -0.21 0.03 46 47 48 A A A Frequencies -- 1062.0263 1098.1548 1137.4147 Red. masses -- 2.3897 3.4831 1.2971 Frc consts -- 1.5880 2.4749 0.9887 IR Inten -- 2.4122 3.9571 8.9032 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.01 0.01 -0.00 0.02 0.02 -0.00 2 8 -0.01 0.01 -0.00 0.01 -0.01 0.00 0.00 0.00 0.00 3 6 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.04 0.01 4 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.05 0.05 -0.00 5 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.06 0.00 -0.01 6 6 -0.01 -0.00 0.00 0.03 0.01 0.00 0.01 -0.04 0.01 7 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.06 0.06 -0.00 8 6 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.08 0.00 -0.01 9 1 0.01 0.01 -0.00 -0.02 -0.01 -0.00 -0.39 -0.28 0.01 10 1 0.01 0.00 0.00 -0.05 0.02 -0.00 0.50 -0.06 0.04 11 7 -0.01 -0.01 -0.00 0.02 -0.01 -0.00 0.01 0.01 -0.01 12 6 0.03 0.03 0.00 0.02 0.02 0.01 0.00 0.00 0.01 13 6 0.02 -0.04 -0.01 -0.10 0.06 0.00 0.00 -0.00 0.00 14 6 -0.03 -0.07 0.00 -0.03 0.29 0.02 0.00 0.00 0.00 15 6 -0.00 -0.10 -0.01 0.10 -0.16 -0.03 0.00 -0.00 -0.00 16 6 0.22 0.02 -0.00 -0.08 -0.00 0.01 -0.00 -0.00 0.00 17 6 -0.03 0.17 0.01 -0.04 0.12 0.01 -0.00 0.00 0.00 18 6 -0.16 0.02 0.01 0.14 -0.16 -0.01 0.00 0.00 -0.00 19 1 -0.47 -0.35 -0.06 0.11 -0.22 0.00 0.00 0.01 -0.00 20 1 -0.23 0.21 0.03 -0.45 0.18 0.02 -0.00 0.00 0.00 21 1 0.33 -0.23 -0.04 -0.15 0.19 -0.01 -0.00 -0.00 -0.00 22 1 -0.28 -0.44 0.02 -0.24 -0.58 0.05 -0.01 -0.01 0.00 23 7 0.00 0.02 0.01 0.00 -0.05 0.01 -0.00 -0.00 0.00 24 8 -0.01 0.01 0.01 0.06 -0.03 -0.05 0.00 -0.00 -0.00 25 8 0.02 0.01 -0.02 -0.05 -0.01 0.03 0.00 -0.00 -0.00 26 1 0.02 0.03 0.01 0.15 0.01 -0.02 -0.06 0.03 -0.05 27 1 0.02 0.02 0.01 -0.02 -0.02 0.01 -0.37 -0.26 0.04 28 1 0.03 -0.01 0.00 -0.04 -0.00 -0.01 0.50 -0.08 0.06 29 1 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.09 -0.09 0.02 30 1 0.01 -0.01 0.00 -0.01 0.00 -0.00 -0.08 0.00 -0.02 31 1 0.01 -0.01 0.00 -0.01 0.01 -0.00 -0.08 0.01 0.01 49 50 51 A A A Frequencies -- 1152.7306 1170.5178 1183.5196 Red. masses -- 2.1411 1.2727 1.3141 Frc consts -- 1.6762 1.0274 1.0845 IR Inten -- 29.5625 0.9284 82.5443 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.01 -0.02 -0.13 0.02 -0.02 0.01 2 8 -0.01 0.00 -0.00 -0.01 0.01 0.06 -0.04 0.01 -0.00 3 6 0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.01 0.00 4 6 0.00 0.02 -0.00 0.00 -0.00 -0.00 -0.02 0.03 -0.01 5 6 0.00 0.01 -0.00 0.00 0.00 -0.00 0.02 0.04 -0.01 6 6 -0.08 -0.02 -0.00 -0.00 0.00 0.00 -0.09 -0.02 0.00 7 6 0.00 -0.01 0.00 0.00 -0.00 0.00 0.02 -0.02 0.01 8 6 0.02 -0.02 0.00 0.00 -0.00 0.00 -0.01 -0.04 0.00 9 1 0.00 -0.03 0.01 -0.00 0.00 0.02 -0.26 -0.28 0.02 10 1 0.13 -0.05 0.01 0.00 -0.00 -0.00 0.49 -0.16 0.06 11 7 0.01 0.03 0.01 0.00 0.00 0.00 0.04 0.03 0.00 12 6 -0.02 -0.02 -0.01 0.00 -0.00 -0.00 -0.00 -0.03 -0.00 13 6 0.11 -0.01 0.01 -0.00 0.00 -0.00 0.03 0.01 0.00 14 6 0.08 0.20 0.00 -0.00 -0.00 -0.00 -0.01 -0.03 -0.00 15 6 -0.07 0.10 0.01 0.00 -0.00 -0.00 -0.01 -0.03 -0.00 16 6 -0.04 -0.07 -0.00 0.00 0.00 0.00 0.00 0.04 0.00 17 6 0.05 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 18 6 -0.06 -0.04 0.00 0.00 0.00 0.00 0.01 0.02 0.00 19 1 -0.41 -0.48 -0.05 0.00 0.00 0.00 0.06 0.07 0.01 20 1 0.49 -0.08 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 21 1 0.08 -0.40 -0.04 -0.00 0.00 0.00 -0.10 0.31 0.02 22 1 -0.14 0.03 0.03 -0.00 -0.00 -0.00 -0.15 -0.19 0.00 23 7 -0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 24 8 0.03 -0.01 -0.02 -0.00 0.00 0.00 -0.01 0.01 0.00 25 8 -0.04 -0.02 0.03 0.00 0.00 -0.00 0.01 0.01 -0.01 26 1 -0.11 -0.02 0.03 0.00 -0.00 0.00 -0.01 -0.03 -0.01 27 1 0.08 0.08 -0.01 0.00 0.00 0.00 0.32 0.32 -0.02 28 1 -0.03 0.03 -0.01 -0.01 0.00 0.01 -0.40 0.14 -0.06 29 1 -0.01 0.01 -0.00 -0.03 0.05 0.28 -0.02 0.04 -0.01 30 1 0.01 -0.00 0.00 -0.45 0.49 0.05 -0.00 -0.01 0.00 31 1 0.01 -0.00 -0.00 0.42 -0.44 0.29 -0.00 -0.00 -0.01 52 53 54 A A A Frequencies -- 1187.4586 1204.7435 1213.5436 Red. masses -- 1.1477 1.4171 1.9827 Frc consts -- 0.9535 1.2119 1.7203 IR Inten -- 3.3957 7.3038 12.2324 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.00 -0.08 -0.11 0.01 0.01 0.02 -0.00 2 8 0.01 -0.00 0.00 0.01 0.06 -0.01 0.00 -0.01 0.00 3 6 -0.01 0.00 -0.00 0.06 0.05 -0.00 -0.03 -0.01 -0.00 4 6 0.01 -0.01 0.00 0.04 -0.00 0.00 0.03 0.03 -0.00 5 6 -0.01 -0.02 0.00 -0.04 -0.00 -0.00 -0.02 -0.03 0.00 6 6 0.02 0.01 -0.00 -0.01 0.01 -0.00 -0.14 -0.03 -0.01 7 6 -0.01 0.01 -0.00 -0.01 -0.02 0.00 -0.04 0.01 -0.00 8 6 0.01 0.01 -0.00 0.00 -0.02 0.00 0.07 -0.00 0.01 9 1 0.10 0.10 -0.01 -0.11 -0.14 0.01 0.33 0.24 -0.01 10 1 -0.16 0.05 -0.02 -0.05 -0.01 -0.00 -0.10 0.02 -0.02 11 7 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.03 0.05 0.01 12 6 -0.01 -0.00 -0.00 -0.00 -0.01 -0.00 -0.03 -0.07 -0.02 13 6 0.02 0.00 -0.00 0.02 0.01 0.00 0.16 0.02 0.01 14 6 -0.00 -0.03 -0.00 0.00 0.00 -0.00 0.04 0.01 -0.01 15 6 -0.02 -0.03 -0.00 -0.01 -0.00 -0.00 -0.06 0.00 -0.00 16 6 -0.01 0.07 0.01 0.00 -0.00 0.00 0.01 0.00 0.00 17 6 0.05 -0.02 -0.00 -0.01 -0.01 -0.00 -0.07 -0.04 -0.00 18 6 -0.01 -0.00 0.00 0.01 0.01 0.00 0.05 0.06 0.00 19 1 -0.15 -0.18 -0.01 0.03 0.03 0.00 0.21 0.26 0.01 20 1 0.50 -0.08 -0.02 -0.08 0.00 0.00 -0.49 0.02 0.01 21 1 -0.22 0.61 0.04 0.01 -0.01 -0.00 0.00 0.01 -0.01 22 1 -0.25 -0.29 0.00 -0.03 -0.03 0.00 -0.31 -0.29 0.01 23 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 24 8 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 25 8 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 26 1 -0.05 0.00 0.01 -0.02 -0.00 -0.01 -0.20 -0.05 -0.00 27 1 -0.12 -0.12 0.01 -0.15 -0.10 0.01 -0.07 -0.08 0.02 28 1 0.15 -0.05 0.02 0.15 -0.03 0.02 0.34 -0.05 0.05 29 1 -0.00 -0.00 0.00 -0.47 0.52 -0.13 0.08 -0.10 0.02 30 1 0.01 0.00 0.00 0.40 -0.00 0.13 -0.05 0.00 -0.02 31 1 0.01 0.00 0.00 0.41 -0.03 -0.05 -0.05 0.00 0.01 55 56 57 A A A Frequencies -- 1256.8105 1275.2342 1295.3066 Red. masses -- 2.8849 4.8292 2.0778 Frc consts -- 2.6848 4.6271 2.0540 IR Inten -- 25.7205 362.2933 22.2152 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 0.12 -0.05 0.02 0.02 0.00 0.00 2 8 -0.04 -0.01 -0.00 -0.24 -0.02 -0.02 -0.04 -0.01 -0.00 3 6 0.06 0.01 0.00 0.36 -0.03 0.04 0.04 0.04 -0.00 4 6 -0.02 -0.07 0.01 0.01 0.05 -0.01 0.03 -0.02 0.01 5 6 0.03 0.05 -0.00 -0.05 0.11 -0.03 -0.01 -0.02 0.00 6 6 0.24 0.07 0.00 -0.02 -0.16 0.03 -0.02 0.06 -0.02 7 6 0.05 -0.03 0.01 -0.15 -0.04 -0.01 0.01 -0.03 0.01 8 6 -0.07 0.04 -0.01 0.14 0.14 -0.01 -0.01 -0.01 0.00 9 1 -0.30 -0.16 -0.00 -0.15 -0.13 0.00 0.03 0.02 0.00 10 1 -0.13 0.03 -0.02 -0.49 0.05 -0.05 0.02 -0.04 0.00 11 7 -0.12 -0.08 -0.01 0.04 0.03 -0.01 0.02 0.02 0.01 12 6 -0.10 0.02 -0.00 0.04 0.01 0.01 -0.08 -0.07 -0.01 13 6 0.16 0.03 0.01 -0.05 -0.04 -0.00 0.05 0.23 0.02 14 6 0.10 0.02 -0.01 -0.02 0.01 0.00 -0.05 -0.05 0.00 15 6 -0.07 0.02 0.00 0.02 -0.00 -0.00 -0.03 -0.07 -0.00 16 6 -0.01 0.01 0.00 -0.00 -0.00 -0.00 0.02 0.03 0.00 17 6 -0.03 -0.04 -0.00 0.00 0.02 0.00 0.04 -0.05 -0.01 18 6 0.02 0.03 0.00 -0.01 -0.00 -0.00 0.03 -0.04 0.00 19 1 0.09 0.13 -0.00 0.04 0.06 0.01 -0.37 -0.54 -0.04 20 1 -0.26 -0.01 0.00 0.10 0.01 -0.00 -0.37 0.00 0.01 21 1 0.02 -0.10 -0.01 -0.00 0.01 0.00 -0.02 0.13 0.01 22 1 -0.33 -0.28 0.01 0.05 0.03 -0.00 0.35 0.37 -0.01 23 7 -0.01 -0.02 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.01 24 8 -0.01 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 25 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 26 1 -0.42 0.04 0.10 -0.02 0.03 -0.03 0.03 -0.08 -0.04 27 1 -0.14 -0.13 -0.04 -0.37 -0.16 0.02 -0.14 -0.13 0.01 28 1 -0.41 0.04 -0.05 0.05 0.05 0.01 -0.06 0.01 -0.01 29 1 0.03 -0.01 0.01 0.06 0.02 0.00 0.04 -0.03 0.01 30 1 -0.07 -0.00 -0.02 -0.31 0.01 -0.04 -0.07 0.00 -0.01 31 1 -0.07 0.00 0.00 -0.31 0.01 -0.03 -0.07 0.00 -0.00 58 59 60 A A A Frequencies -- 1328.0310 1335.0445 1338.2105 Red. masses -- 4.2856 1.3552 5.4810 Frc consts -- 4.4532 1.4232 5.7831 IR Inten -- 107.2861 0.4549 21.7569 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 0.00 -0.01 -0.02 0.00 -0.03 -0.00 -0.00 2 8 -0.10 -0.05 -0.00 -0.00 0.03 -0.01 0.04 0.01 0.00 3 6 0.06 0.25 -0.04 0.03 -0.11 0.02 -0.02 -0.08 0.01 4 6 0.17 -0.06 0.03 0.03 0.00 0.00 -0.07 0.03 -0.01 5 6 -0.12 -0.12 0.01 0.03 0.03 -0.00 0.04 0.03 -0.00 6 6 -0.10 0.25 -0.05 -0.02 0.08 -0.01 0.02 -0.11 0.02 7 6 0.10 -0.12 0.03 -0.06 0.01 -0.01 -0.04 0.05 -0.01 8 6 -0.04 -0.11 0.01 -0.01 -0.01 -0.00 0.03 0.04 -0.00 9 1 0.04 -0.05 0.02 0.35 0.33 -0.02 -0.04 -0.01 -0.00 10 1 -0.02 -0.10 0.01 0.46 -0.14 0.06 -0.03 0.05 -0.01 11 7 -0.01 0.01 0.02 -0.01 -0.01 0.00 0.03 0.05 0.00 12 6 0.04 0.01 -0.00 0.02 0.00 -0.00 -0.03 -0.03 -0.00 13 6 -0.06 -0.04 -0.01 -0.01 -0.01 -0.00 -0.11 0.20 0.01 14 6 0.10 -0.01 -0.00 0.01 -0.00 -0.00 0.31 -0.06 -0.02 15 6 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.13 -0.15 -0.01 16 6 -0.03 0.05 0.00 -0.00 0.00 0.00 -0.09 0.22 0.02 17 6 0.02 0.02 0.00 -0.00 0.01 0.00 0.19 -0.01 -0.01 18 6 -0.06 -0.04 -0.00 -0.01 -0.01 -0.00 -0.18 -0.19 -0.01 19 1 0.23 0.33 0.03 0.04 0.05 0.00 0.25 0.36 0.05 20 1 0.19 0.00 -0.01 0.05 -0.00 -0.00 -0.06 0.03 -0.00 21 1 0.07 -0.21 -0.02 0.01 -0.03 -0.00 0.17 -0.47 -0.04 22 1 -0.17 -0.19 -0.00 -0.02 -0.03 -0.00 -0.09 -0.11 -0.01 23 7 0.00 0.01 -0.02 -0.00 0.00 -0.00 0.00 -0.03 -0.03 24 8 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.03 0.04 0.03 25 8 -0.01 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.01 0.00 26 1 0.48 -0.06 -0.03 0.07 -0.00 -0.01 0.26 -0.06 -0.05 27 1 -0.12 -0.11 0.03 -0.40 -0.37 0.04 0.09 0.08 -0.00 28 1 0.02 -0.02 -0.00 -0.40 0.12 -0.06 0.11 -0.02 0.02 29 1 0.13 -0.09 0.03 -0.03 0.01 -0.00 -0.04 0.03 -0.01 30 1 -0.21 -0.00 -0.05 0.05 0.01 0.02 0.07 0.00 0.02 31 1 -0.22 0.01 0.01 0.05 0.00 -0.02 0.07 0.00 -0.00 61 62 63 A A A Frequencies -- 1365.0375 1413.1627 1455.4699 Red. masses -- 10.7140 1.5739 3.0286 Frc consts -- 11.7623 1.8519 3.7800 IR Inten -- 211.5840 47.6966 4.3523 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 -0.02 -0.01 -0.00 2 8 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.02 0.04 -0.01 3 6 0.00 -0.03 0.00 -0.01 -0.02 0.00 0.04 -0.12 0.03 4 6 -0.03 0.00 -0.00 -0.05 -0.00 -0.00 0.19 0.05 0.01 5 6 0.02 0.02 -0.00 0.04 0.01 0.00 -0.16 0.01 -0.02 6 6 0.04 -0.03 0.00 0.05 0.00 -0.00 0.01 -0.14 0.02 7 6 -0.01 0.00 -0.00 -0.02 -0.01 -0.00 0.18 0.06 0.01 8 6 0.02 0.03 -0.00 0.03 0.03 -0.00 -0.18 -0.02 -0.01 9 1 -0.09 -0.07 0.00 -0.11 -0.10 0.00 0.20 0.35 -0.04 10 1 -0.03 0.01 -0.01 -0.01 -0.01 -0.00 -0.39 0.24 -0.08 11 7 -0.04 0.05 0.01 -0.07 0.09 0.03 0.00 0.05 -0.00 12 6 -0.05 -0.06 -0.01 -0.06 -0.07 -0.02 -0.04 -0.02 -0.00 13 6 0.03 0.06 -0.00 0.02 -0.01 -0.01 0.00 0.01 0.00 14 6 0.04 -0.16 -0.01 0.01 -0.01 -0.00 0.00 -0.01 -0.00 15 6 -0.01 0.04 0.01 0.02 0.05 0.00 0.01 0.02 0.00 16 6 -0.01 0.00 0.00 0.01 -0.03 -0.00 -0.00 -0.00 -0.00 17 6 -0.01 -0.01 -0.00 -0.05 -0.01 0.00 -0.01 -0.01 0.00 18 6 0.01 0.00 0.00 0.04 0.04 0.00 0.01 0.01 0.00 19 1 -0.01 -0.03 -0.01 -0.05 -0.09 -0.01 -0.02 -0.04 -0.00 20 1 -0.03 -0.01 -0.01 0.03 -0.02 -0.00 0.01 -0.01 -0.00 21 1 -0.01 -0.01 -0.00 -0.00 -0.02 -0.00 0.01 -0.03 -0.00 22 1 -0.22 -0.20 -0.04 -0.13 -0.12 0.00 -0.05 -0.05 0.00 23 7 0.06 0.61 -0.01 0.01 -0.05 -0.02 0.01 -0.01 -0.01 24 8 0.22 -0.24 -0.16 -0.03 0.03 0.02 -0.01 0.01 0.00 25 8 -0.27 -0.22 0.17 0.01 0.02 -0.01 -0.00 0.00 0.00 26 1 0.40 -0.10 -0.10 0.90 -0.21 -0.11 0.24 -0.05 -0.06 27 1 -0.01 -0.01 0.00 -0.05 -0.07 0.02 0.08 0.26 -0.03 28 1 0.01 -0.01 0.00 0.05 -0.04 0.01 -0.40 0.23 -0.09 29 1 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.05 -0.13 0.03 30 1 0.01 -0.01 -0.00 0.01 -0.01 -0.00 0.13 0.07 0.06 31 1 0.01 -0.01 0.01 0.01 -0.01 0.01 0.13 0.05 -0.05 64 65 66 A A A Frequencies -- 1475.2764 1475.7361 1494.3522 Red. masses -- 1.7358 1.3960 1.0459 Frc consts -- 2.2258 1.7913 1.3761 IR Inten -- 1.4140 24.3589 9.1953 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 -0.01 0.06 -0.06 0.01 0.00 -0.01 -0.06 2 8 -0.03 0.01 -0.00 0.03 -0.01 0.00 0.00 -0.00 -0.01 3 6 0.00 0.01 -0.00 -0.00 -0.02 0.00 0.00 0.00 -0.00 4 6 0.02 -0.01 0.00 -0.02 0.01 -0.00 0.00 0.00 0.00 5 6 -0.00 0.01 -0.00 -0.01 -0.02 0.00 -0.00 -0.00 0.00 6 6 -0.00 0.00 -0.00 0.02 -0.00 0.00 0.00 -0.00 -0.00 7 6 -0.00 -0.02 0.00 0.01 0.02 -0.00 -0.00 0.00 0.00 8 6 0.02 0.02 -0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 9 1 -0.08 -0.08 0.01 0.12 0.12 -0.01 0.00 -0.00 -0.02 10 1 -0.04 -0.01 -0.00 0.06 0.01 0.00 0.00 -0.00 0.00 11 7 -0.03 0.02 0.01 -0.02 0.01 0.00 -0.00 0.00 -0.00 12 6 0.03 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 13 6 -0.00 -0.10 -0.01 -0.01 -0.06 -0.00 -0.00 0.00 0.00 14 6 0.07 0.07 -0.00 0.05 0.04 -0.00 -0.00 -0.00 -0.00 15 6 -0.10 -0.04 0.00 -0.06 -0.02 0.00 0.00 0.00 -0.00 16 6 0.02 -0.08 -0.01 0.01 -0.05 -0.00 -0.00 0.00 0.00 17 6 0.11 0.02 -0.00 0.07 0.01 -0.00 -0.00 -0.00 -0.00 18 6 -0.05 0.04 0.00 -0.03 0.03 0.00 0.00 -0.00 -0.00 19 1 -0.07 0.04 0.01 -0.06 0.01 0.00 -0.00 -0.00 -0.00 20 1 -0.38 0.11 0.01 -0.25 0.06 0.01 0.00 -0.00 -0.00 21 1 -0.17 0.43 0.03 -0.11 0.26 0.02 0.00 -0.00 -0.00 22 1 0.13 0.25 0.01 0.06 0.14 0.00 -0.00 -0.00 -0.00 23 7 0.03 0.01 -0.02 0.02 0.00 -0.02 -0.00 -0.00 0.00 24 8 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 -0.00 -0.00 25 8 -0.02 -0.02 0.01 -0.01 -0.01 0.01 0.00 0.00 -0.00 26 1 0.10 -0.01 -0.01 0.09 -0.01 -0.00 -0.00 0.00 -0.00 27 1 -0.05 -0.03 0.00 0.07 0.06 -0.01 0.00 0.00 -0.00 28 1 -0.06 0.01 -0.01 0.06 -0.01 0.01 0.00 -0.00 -0.00 29 1 0.19 -0.33 0.07 -0.24 0.43 -0.09 -0.07 0.12 0.71 30 1 0.32 -0.20 -0.07 -0.41 0.26 0.09 0.47 0.11 0.09 31 1 0.30 -0.15 0.18 -0.38 0.20 -0.24 -0.47 -0.10 0.05 67 68 69 A A A Frequencies -- 1504.5506 1507.5194 1538.4430 Red. masses -- 1.0612 2.4485 2.4018 Frc consts -- 1.4153 3.2785 3.3493 IR Inten -- 48.7626 3.3304 163.7813 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.00 0.01 -0.00 0.00 -0.02 0.02 -0.00 2 8 -0.02 -0.01 0.00 0.01 0.00 0.00 -0.05 0.00 -0.00 3 6 0.01 0.01 -0.00 -0.03 -0.01 -0.00 0.16 -0.00 0.02 4 6 -0.02 -0.00 -0.00 0.01 -0.01 0.00 -0.09 0.09 -0.03 5 6 0.01 -0.00 0.00 0.02 0.02 -0.00 -0.09 -0.13 0.02 6 6 0.00 0.01 -0.00 -0.01 -0.01 -0.00 0.15 0.05 0.00 7 6 -0.01 -0.01 0.00 0.03 -0.01 0.01 -0.10 0.05 -0.02 8 6 0.01 0.00 0.00 -0.00 0.02 -0.00 -0.06 -0.08 0.01 9 1 -0.03 -0.04 0.00 -0.06 -0.03 -0.00 0.33 0.26 -0.01 10 1 0.01 -0.02 0.00 -0.10 0.03 -0.02 0.37 -0.07 0.05 11 7 -0.00 -0.00 0.00 -0.03 0.02 0.01 -0.03 -0.00 0.00 12 6 -0.00 -0.00 -0.00 -0.04 -0.02 -0.01 -0.03 -0.01 -0.00 13 6 0.01 -0.00 -0.00 0.17 -0.01 -0.00 0.03 0.01 0.00 14 6 -0.01 0.00 0.00 -0.10 0.10 0.01 -0.01 0.01 0.00 15 6 -0.00 -0.01 -0.00 -0.08 -0.13 -0.01 -0.02 -0.02 -0.00 16 6 0.00 0.00 -0.00 0.10 0.03 -0.00 0.02 -0.00 -0.00 17 6 -0.00 0.00 0.00 -0.09 0.07 0.01 -0.03 0.01 0.00 18 6 -0.00 -0.01 -0.00 -0.08 -0.12 -0.01 0.00 -0.02 -0.00 19 1 0.02 0.02 0.00 0.37 0.43 0.03 0.05 0.04 0.00 20 1 0.02 0.00 -0.00 0.42 0.01 -0.01 0.09 -0.01 -0.00 21 1 0.00 0.01 0.00 0.07 0.14 0.01 0.02 0.02 0.00 22 1 0.02 0.02 -0.00 0.35 0.37 0.00 0.05 0.06 0.00 23 7 -0.00 0.00 0.00 -0.03 0.02 0.03 0.01 -0.00 -0.01 24 8 0.00 -0.00 -0.00 0.03 -0.03 -0.02 -0.00 0.00 0.00 25 8 0.00 -0.00 -0.00 0.01 0.01 -0.01 -0.00 -0.00 0.00 26 1 0.00 -0.00 0.00 0.18 -0.06 -0.01 0.03 -0.02 0.02 27 1 0.01 -0.01 0.00 -0.07 -0.06 0.01 0.42 0.32 -0.05 28 1 0.04 -0.02 0.01 -0.07 0.01 -0.01 0.40 -0.04 0.05 29 1 0.18 -0.35 0.08 -0.04 0.08 -0.02 0.06 -0.12 0.02 30 1 0.14 0.55 0.29 -0.06 -0.03 -0.02 0.13 -0.13 -0.05 31 1 0.21 0.43 -0.43 -0.06 -0.02 0.02 0.12 -0.10 0.11 70 71 72 A A A Frequencies -- 1561.5760 1602.2040 1603.7371 Red. masses -- 9.9990 5.7141 6.1041 Frc consts -- 14.3659 8.6423 9.2500 IR Inten -- 268.8200 19.0171 39.5649 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.00 -0.01 0.00 0.01 0.01 -0.00 2 8 0.01 -0.00 0.00 0.01 0.02 -0.00 -0.02 -0.03 0.00 3 6 -0.02 0.01 -0.00 -0.02 -0.18 0.03 -0.02 0.31 -0.06 4 6 0.00 -0.02 0.00 0.03 0.08 -0.01 0.05 -0.15 0.03 5 6 0.02 0.02 -0.00 -0.09 -0.12 0.02 0.08 0.19 -0.03 6 6 -0.04 -0.01 0.00 0.00 0.15 -0.02 0.09 -0.25 0.05 7 6 0.01 -0.01 0.00 0.03 -0.09 0.01 -0.11 0.16 -0.04 8 6 0.01 0.00 -0.00 0.07 0.15 -0.02 -0.07 -0.23 0.03 9 1 -0.03 -0.03 0.00 -0.24 -0.13 -0.00 0.36 0.15 0.01 10 1 -0.04 0.01 -0.00 -0.12 -0.05 -0.00 0.29 0.06 0.01 11 7 0.07 -0.05 -0.02 -0.10 0.04 0.02 -0.07 0.06 0.01 12 6 -0.04 0.03 0.02 0.12 -0.05 -0.02 0.05 -0.05 -0.02 13 6 -0.02 0.11 0.01 0.05 -0.18 -0.01 0.04 -0.11 -0.01 14 6 0.01 -0.02 0.01 -0.13 0.10 0.01 -0.08 0.06 0.01 15 6 -0.04 -0.02 0.00 0.01 -0.20 -0.01 0.00 -0.13 -0.01 16 6 0.10 -0.07 -0.01 -0.09 0.31 0.02 -0.05 0.19 0.01 17 6 -0.21 0.06 0.01 0.05 -0.14 -0.01 0.03 -0.09 -0.01 18 6 0.06 -0.06 -0.00 0.06 0.17 0.01 0.04 0.11 0.00 19 1 0.17 0.05 -0.01 -0.21 -0.17 -0.01 -0.14 -0.12 -0.01 20 1 0.41 -0.02 -0.00 -0.07 -0.15 -0.01 -0.04 -0.09 -0.00 21 1 0.05 0.11 0.00 0.21 -0.46 -0.03 0.13 -0.29 -0.02 22 1 0.05 0.07 0.01 0.21 0.02 -0.01 0.14 0.02 -0.00 23 7 0.54 -0.04 -0.34 0.09 0.01 -0.05 0.05 0.01 -0.03 24 8 -0.21 0.15 0.15 -0.02 0.01 0.01 -0.01 0.00 0.01 25 8 -0.22 -0.11 0.14 -0.04 -0.02 0.02 -0.02 -0.01 0.01 26 1 -0.28 0.09 -0.01 -0.08 -0.03 0.02 0.06 -0.04 -0.05 27 1 -0.08 -0.07 0.01 0.19 0.13 -0.03 -0.27 -0.12 0.01 28 1 -0.04 -0.01 -0.00 -0.00 0.10 -0.02 -0.13 -0.11 0.01 29 1 -0.00 0.01 -0.00 -0.04 0.06 -0.01 0.06 -0.08 0.02 30 1 -0.01 0.00 -0.00 -0.03 0.01 0.01 0.01 -0.00 -0.01 31 1 -0.01 0.00 -0.00 -0.03 0.01 -0.02 0.02 0.00 0.01 73 74 75 A A A Frequencies -- 1622.3509 1644.3937 1669.5949 Red. masses -- 5.7228 6.2236 6.7115 Frc consts -- 8.8746 9.9152 11.0227 IR Inten -- 161.4821 11.1887 50.2820 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 2 8 0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 3 6 -0.14 0.02 -0.02 0.11 -0.01 0.01 0.11 -0.01 0.01 4 6 0.22 -0.02 0.03 -0.18 0.02 -0.02 -0.18 0.02 -0.02 5 6 -0.16 -0.04 -0.00 0.14 0.05 0.00 0.14 0.06 0.01 6 6 0.13 -0.03 0.01 -0.13 0.03 -0.01 -0.07 0.03 -0.01 7 6 -0.18 0.03 -0.03 0.17 -0.03 0.02 0.20 -0.03 0.02 8 6 0.15 0.05 0.01 -0.13 -0.04 -0.01 -0.14 -0.05 -0.01 9 1 -0.11 -0.19 0.02 0.07 0.15 -0.02 0.07 0.16 -0.02 10 1 0.21 -0.08 0.03 -0.20 0.07 -0.03 -0.22 0.09 -0.04 11 7 -0.15 0.10 0.04 0.06 -0.04 -0.01 -0.28 0.17 0.06 12 6 0.20 -0.13 -0.05 -0.02 0.05 0.02 0.37 -0.23 -0.08 13 6 -0.13 0.10 0.01 -0.17 -0.06 -0.00 -0.01 0.10 0.01 14 6 0.18 -0.02 -0.01 0.25 0.03 -0.01 -0.06 -0.04 0.00 15 6 -0.11 -0.03 0.00 -0.20 -0.16 -0.00 0.07 0.08 0.00 16 6 0.11 -0.06 -0.01 0.11 0.07 0.00 -0.02 -0.06 -0.00 17 6 -0.20 0.04 0.01 -0.25 -0.04 0.00 0.04 0.04 0.00 18 6 0.12 -0.00 -0.00 0.22 0.16 0.01 -0.05 -0.10 -0.01 19 1 0.01 -0.17 -0.00 -0.15 -0.31 -0.02 0.08 0.06 0.02 20 1 0.31 -0.04 -0.01 0.30 -0.13 -0.01 -0.00 0.05 0.01 21 1 0.04 0.15 0.01 0.15 0.02 -0.00 -0.06 0.04 0.01 22 1 0.04 0.17 0.00 0.16 0.28 0.00 -0.07 -0.09 -0.00 23 7 -0.06 -0.00 0.03 -0.09 0.02 0.04 0.03 -0.01 -0.01 24 8 0.02 -0.01 -0.01 0.03 -0.02 -0.02 -0.01 0.01 0.01 25 8 0.02 0.01 -0.01 0.02 0.00 -0.01 -0.01 0.00 0.00 26 1 -0.37 -0.05 -0.01 0.04 0.04 0.00 -0.54 -0.11 -0.01 27 1 0.10 0.20 -0.06 -0.09 -0.17 0.04 -0.06 -0.15 -0.00 28 1 -0.28 0.12 -0.06 0.20 -0.09 0.04 0.19 -0.09 0.04 29 1 -0.01 0.05 -0.01 0.01 -0.03 0.01 0.00 -0.02 0.00 30 1 -0.07 0.05 0.02 0.04 -0.03 -0.01 0.04 -0.03 -0.01 31 1 -0.06 0.04 -0.05 0.04 -0.02 0.03 0.03 -0.02 0.03 76 77 78 A A A Frequencies -- 3007.5808 3065.5478 3105.3012 Red. masses -- 1.0343 1.1064 1.0867 Frc consts -- 5.5121 6.1259 6.1742 IR Inten -- 74.5189 33.0098 20.1013 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 -0.01 0.01 -0.02 -0.09 0.00 -0.00 -0.00 2 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 3 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 4 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 5 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 6 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 7 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 8 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 9 1 -0.02 0.02 -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 7 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 12 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.08 -0.03 13 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 14 6 -0.00 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 -0.01 0.01 0.00 20 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 21 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 22 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 23 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 24 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 25 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 26 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.16 0.94 0.28 27 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.04 -0.05 0.02 28 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 29 1 0.25 0.16 -0.00 0.00 -0.00 -0.02 -0.00 -0.00 -0.00 30 1 -0.09 -0.28 0.61 -0.10 -0.31 0.62 0.00 0.00 -0.00 31 1 0.02 -0.46 -0.49 -0.01 0.50 0.50 -0.00 0.00 0.00 79 80 81 A A A Frequencies -- 3132.9565 3174.1101 3176.7411 Red. masses -- 1.0995 1.0877 1.0874 Frc consts -- 6.3583 6.4566 6.4656 IR Inten -- 22.1150 3.2697 3.7226 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.06 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 2 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 4 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.05 -0.01 5 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.04 -0.05 0.02 6 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 7 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 8 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 9 1 0.02 -0.02 0.01 0.00 -0.00 0.00 -0.05 0.05 -0.01 10 1 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.04 -0.14 0.02 11 7 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 12 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 13 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 14 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 15 6 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 16 6 -0.00 0.00 0.00 0.04 0.02 0.00 0.00 0.00 0.00 17 6 0.00 -0.00 -0.00 -0.01 -0.07 -0.00 -0.00 -0.00 -0.00 18 6 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 0.00 -0.00 19 1 -0.00 0.00 0.00 0.15 -0.12 -0.01 0.00 -0.00 0.00 20 1 0.00 0.00 0.00 0.13 0.83 0.05 0.00 0.00 0.00 21 1 0.00 0.00 -0.00 -0.46 -0.18 -0.00 -0.00 -0.00 -0.00 22 1 0.00 -0.00 0.00 0.06 -0.05 -0.01 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 8 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 25 8 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 26 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.05 0.02 27 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.53 0.56 -0.18 28 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.17 -0.55 0.10 29 1 0.81 0.51 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 1 0.02 0.07 -0.18 0.00 0.00 -0.00 0.00 -0.00 -0.00 31 1 -0.01 0.13 0.15 -0.00 0.00 0.00 0.00 0.00 0.00 82 83 84 A A A Frequencies -- 3182.1591 3190.3904 3191.6691 Red. masses -- 1.0890 1.0924 1.0941 Frc consts -- 6.4972 6.5515 6.5668 IR Inten -- 3.4948 8.0356 4.1200 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 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 3 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 4 6 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.02 -0.07 0.01 5 6 0.01 -0.01 0.00 0.00 -0.00 0.00 0.04 -0.04 0.01 6 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 7 6 -0.02 -0.08 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 8 6 -0.01 0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 9 1 0.20 -0.22 0.06 0.00 -0.00 0.00 -0.02 0.02 -0.01 10 1 0.26 0.89 -0.11 -0.00 -0.00 0.00 -0.01 -0.03 0.00 11 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 12 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 13 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 15 6 -0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.07 -0.02 -0.00 0.00 0.00 0.00 17 6 -0.00 -0.00 -0.00 -0.00 -0.04 -0.00 0.00 0.00 0.00 18 6 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 19 1 -0.00 0.00 0.00 0.15 -0.13 -0.01 -0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.07 0.45 0.03 -0.00 -0.00 -0.00 21 1 -0.00 -0.00 -0.00 0.78 0.29 0.00 -0.00 -0.00 -0.00 22 1 -0.00 0.00 0.00 -0.16 0.13 0.01 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 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 25 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 26 1 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.03 0.01 27 1 -0.11 0.11 -0.04 -0.00 0.00 -0.00 -0.40 0.41 -0.13 28 1 -0.02 -0.06 0.01 0.00 0.00 -0.00 0.24 0.76 -0.13 29 1 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 30 1 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 31 1 -0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 85 86 87 A A A Frequencies -- 3205.6181 3206.0105 3216.9139 Red. masses -- 1.0924 1.0919 1.0932 Frc consts -- 6.6136 6.6124 6.6654 IR Inten -- 3.5363 11.2134 1.7251 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 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 4 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 5 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 6 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 7 6 -0.00 -0.00 0.00 -0.01 -0.03 0.00 -0.00 -0.00 0.00 8 6 0.00 -0.00 0.00 0.06 -0.06 0.02 0.00 -0.00 0.00 9 1 -0.03 0.03 -0.01 -0.64 0.67 -0.18 -0.00 0.00 -0.00 10 1 0.00 0.01 -0.00 0.09 0.30 -0.04 0.00 0.00 -0.00 11 7 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 14 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 15 6 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.06 0.05 0.01 16 6 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.01 -0.00 17 6 0.01 0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 18 6 -0.07 0.05 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 19 1 0.75 -0.59 -0.03 -0.03 0.02 0.00 -0.06 0.05 0.00 20 1 -0.04 -0.26 -0.01 0.00 0.01 0.00 0.01 0.05 0.00 21 1 -0.05 -0.02 -0.00 0.00 0.00 0.00 0.21 0.08 0.00 22 1 0.08 -0.06 -0.01 -0.00 0.00 0.00 0.74 -0.62 -0.06 23 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 24 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 25 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 26 1 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 27 1 0.00 -0.00 0.00 0.02 -0.02 0.01 0.00 -0.00 0.00 28 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 29 1 0.00 0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.00 30 1 0.00 0.00 -0.00 0.00 0.01 -0.02 0.00 0.00 -0.00 31 1 0.00 0.00 0.00 0.00 0.01 0.01 -0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 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 7 and mass 14.00307 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 7 and mass 14.00307 Atom 24 has atomic number 8 and mass 15.99491 Atom 25 has atomic number 8 and mass 15.99491 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Molecular mass: 256.08479 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1848.823429 12113.095868 13817.600789 X 0.999989 0.004346 0.002018 Y -0.004337 0.999979 -0.004769 Z -0.002038 0.004760 0.999987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04685 0.00715 0.00627 Rotational constants (GHZ): 0.97616 0.14899 0.13061 Zero-point vibrational energy 621522.4 (Joules/Mol) 148.54741 (Kcal/Mol) Warning -- explicit consideration of 24 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 33.16 56.01 64.27 77.82 128.17 (Kelvin) 163.58 190.07 232.50 272.89 303.92 347.40 372.83 402.84 466.46 540.71 564.48 602.52 624.73 645.29 717.14 732.06 792.85 799.63 837.73 919.15 940.73 997.93 1032.71 1063.58 1097.35 1122.76 1163.24 1170.15 1211.18 1222.67 1258.98 1286.81 1302.22 1367.59 1393.04 1409.72 1422.69 1456.87 1471.80 1521.23 1528.02 1580.00 1636.49 1658.52 1684.11 1702.82 1708.49 1733.36 1746.02 1808.27 1834.78 1863.66 1910.74 1920.83 1925.39 1963.98 2033.23 2094.10 2122.59 2123.26 2150.04 2164.71 2168.98 2213.48 2246.76 2305.21 2307.42 2334.20 2365.92 2402.17 4327.24 4410.64 4467.84 4507.63 4566.84 4570.62 4578.42 4590.26 4592.10 4612.17 4612.73 4628.42 Zero-point correction= 0.236725 (Hartree/Particle) Thermal correction to Energy= 0.252943 Thermal correction to Enthalpy= 0.253887 Thermal correction to Gibbs Free Energy= 0.190691 Sum of electronic and zero-point Energies= -875.792652 Sum of electronic and thermal Energies= -875.776435 Sum of electronic and thermal Enthalpies= -875.775491 Sum of electronic and thermal Free Energies= -875.838687 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 158.724 61.510 133.007 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.521 Rotational 0.889 2.981 34.092 Vibrational 156.947 55.548 56.395 Vibration 1 0.593 1.985 6.353 Vibration 2 0.594 1.981 5.313 Vibration 3 0.595 1.980 5.040 Vibration 4 0.596 1.976 4.662 Vibration 5 0.602 1.957 3.680 Vibration 6 0.607 1.938 3.205 Vibration 7 0.612 1.921 2.915 Vibration 8 0.622 1.889 2.531 Vibration 9 0.633 1.854 2.231 Vibration 10 0.643 1.824 2.033 Vibration 11 0.658 1.777 1.792 Vibration 12 0.668 1.747 1.668 Vibration 13 0.680 1.711 1.534 Vibration 14 0.709 1.627 1.289 Vibration 15 0.747 1.522 1.056 Vibration 16 0.760 1.487 0.991 Vibration 17 0.782 1.429 0.896 Vibration 18 0.795 1.396 0.845 Vibration 19 0.808 1.364 0.800 Vibration 20 0.854 1.253 0.662 Vibration 21 0.864 1.230 0.636 Vibration 22 0.906 1.137 0.542 Vibration 23 0.911 1.127 0.532 Vibration 24 0.939 1.070 0.481 Q Log10(Q) Ln(Q) Total Bot 0.194198D-87 -87.711756 -201.963781 Total V=0 0.149369D+22 21.174260 48.755534 Vib (Bot) 0.191460-102 -102.717922 -236.516757 Vib (Bot) 1 0.898607D+01 0.953570 2.195676 Vib (Bot) 2 0.531506D+01 0.725508 1.670545 Vib (Bot) 3 0.463004D+01 0.665585 1.532566 Vib (Bot) 4 0.382036D+01 0.582104 1.340343 Vib (Bot) 5 0.230846D+01 0.363323 0.836582 Vib (Bot) 6 0.180004D+01 0.255282 0.587809 Vib (Bot) 7 0.154242D+01 0.188203 0.433354 Vib (Bot) 8 0.125046D+01 0.097068 0.223508 Vib (Bot) 9 0.105535D+01 0.023399 0.053877 Vib (Bot) 10 0.939785D+00 -0.026971 -0.062104 Vib (Bot) 11 0.811538D+00 -0.090691 -0.208824 Vib (Bot) 12 0.749869D+00 -0.125015 -0.287857 Vib (Bot) 13 0.686674D+00 -0.163250 -0.375896 Vib (Bot) 14 0.578353D+00 -0.237807 -0.547571 Vib (Bot) 15 0.482510D+00 -0.316494 -0.728754 Vib (Bot) 16 0.456834D+00 -0.340241 -0.783435 Vib (Bot) 17 0.419684D+00 -0.377077 -0.868253 Vib (Bot) 18 0.399954D+00 -0.397990 -0.916406 Vib (Bot) 19 0.382820D+00 -0.417005 -0.960190 Vib (Bot) 20 0.330193D+00 -0.481232 -1.108078 Vib (Bot) 21 0.320484D+00 -0.494194 -1.137924 Vib (Bot) 22 0.284493D+00 -0.545928 -1.257046 Vib (Bot) 23 0.280804D+00 -0.551597 -1.270100 Vib (Bot) 24 0.261119D+00 -0.583162 -1.342779 Vib (V=0) 0.147263D+07 6.168093 14.202558 Vib (V=0) 1 0.949997D+01 0.977722 2.251289 Vib (V=0) 2 0.583853D+01 0.766303 1.764479 Vib (V=0) 3 0.515696D+01 0.712394 1.640348 Vib (V=0) 4 0.435294D+01 0.638782 1.470850 Vib (V=0) 5 0.286199D+01 0.456668 1.051517 Vib (V=0) 6 0.236819D+01 0.374417 0.862127 Vib (V=0) 7 0.212144D+01 0.326631 0.752095 Vib (V=0) 8 0.184671D+01 0.266400 0.613408 Vib (V=0) 9 0.166781D+01 0.222146 0.511510 Vib (V=0) 10 0.156452D+01 0.194380 0.447577 Vib (V=0) 11 0.145320D+01 0.162326 0.373769 Vib (V=0) 12 0.140128D+01 0.146524 0.337385 Vib (V=0) 13 0.134942D+01 0.130148 0.299678 Vib (V=0) 14 0.126452D+01 0.101926 0.234693 Vib (V=0) 15 0.119485D+01 0.077313 0.178020 Vib (V=0) 16 0.117727D+01 0.070877 0.163200 Vib (V=0) 17 0.115279D+01 0.061750 0.142185 Vib (V=0) 18 0.114028D+01 0.057013 0.131277 Vib (V=0) 19 0.112972D+01 0.052972 0.121973 Vib (V=0) 20 0.109919D+01 0.041072 0.094573 Vib (V=0) 21 0.109389D+01 0.038975 0.089744 Vib (V=0) 22 0.107527D+01 0.031518 0.072572 Vib (V=0) 23 0.107346D+01 0.030784 0.070882 Vib (V=0) 24 0.106408D+01 0.026973 0.062108 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.161076D+09 8.207030 18.897384 Rotational 0.629705D+07 6.799137 15.655592 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002294 0.000000872 -0.000002999 2 8 -0.000000258 0.000000797 0.000003776 3 6 -0.000004300 -0.000000502 -0.000000500 4 6 -0.000007786 0.000001381 -0.000003840 5 6 0.000008459 0.000001450 0.000004957 6 6 0.000000485 0.000000723 -0.000005617 7 6 0.000006032 0.000000144 0.000002866 8 6 -0.000000927 -0.000000213 -0.000002283 9 1 0.000000756 -0.000000308 -0.000001813 10 1 0.000000791 -0.000000913 -0.000001744 11 7 -0.000001846 0.000003197 0.000012512 12 6 -0.000000308 -0.000019173 -0.000019630 13 6 0.000002305 0.000004963 0.000010610 14 6 -0.000019374 0.000001907 0.000003388 15 6 0.000017803 -0.000002451 -0.000010483 16 6 -0.000003176 0.000001640 0.000015675 17 6 0.000000128 -0.000003173 -0.000012213 18 6 0.000002367 -0.000000200 -0.000000539 19 1 -0.000001149 -0.000002381 -0.000002768 20 1 0.000000752 -0.000003476 -0.000001163 21 1 0.000001517 0.000001201 0.000000901 22 1 -0.000002307 0.000000665 0.000004609 23 7 0.000000612 0.000006424 0.000006893 24 8 0.000001038 -0.000008186 -0.000007780 25 8 0.000004148 0.000002458 -0.000002403 26 1 -0.000002314 0.000010080 0.000005381 27 1 -0.000001514 0.000001221 0.000002319 28 1 -0.000000693 0.000000962 0.000002865 29 1 -0.000003938 0.000000825 -0.000000769 30 1 0.000000598 0.000002063 -0.000000441 31 1 -0.000000198 -0.000001999 0.000000233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019630 RMS 0.000005788 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013075 RMS 0.000003043 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 --- 0.00196 0.00388 0.00509 0.00759 0.01302 Eigenvalues --- 0.01495 0.01672 0.01724 0.01734 0.01767 Eigenvalues --- 0.01820 0.02015 0.02097 0.02218 0.02376 Eigenvalues --- 0.02444 0.02520 0.02541 0.02673 0.02718 Eigenvalues --- 0.02800 0.02837 0.03090 0.03649 0.04696 Eigenvalues --- 0.08622 0.08691 0.10937 0.11003 0.11137 Eigenvalues --- 0.11376 0.11475 0.11698 0.12273 0.12409 Eigenvalues --- 0.12445 0.12930 0.13569 0.17130 0.17452 Eigenvalues --- 0.18300 0.18504 0.18897 0.19183 0.19409 Eigenvalues --- 0.19556 0.20134 0.20437 0.21491 0.22073 Eigenvalues --- 0.23173 0.23644 0.25348 0.26301 0.28087 Eigenvalues --- 0.31368 0.32452 0.32556 0.32689 0.33853 Eigenvalues --- 0.34212 0.34851 0.35505 0.35725 0.35876 Eigenvalues --- 0.35896 0.36051 0.36122 0.36263 0.37034 Eigenvalues --- 0.37566 0.37975 0.39639 0.41037 0.42140 Eigenvalues --- 0.42577 0.44474 0.45048 0.46118 0.46960 Eigenvalues --- 0.49690 0.50503 0.52679 0.53398 0.55975 Eigenvalues --- 0.69984 0.75089 Angle between quadratic step and forces= 76.90 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00080822 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68514 0.00000 0.00000 0.00001 0.00001 2.68515 R2 2.05549 0.00000 0.00000 0.00001 0.00001 2.05550 R3 2.06753 0.00000 0.00000 0.00000 0.00000 2.06754 R4 2.06750 0.00000 0.00000 0.00000 0.00000 2.06751 R5 2.57309 0.00000 0.00000 0.00000 0.00000 2.57309 R6 2.64525 0.00000 0.00000 0.00000 0.00000 2.64525 R7 2.63677 0.00001 0.00000 0.00001 0.00001 2.63679 R8 2.60914 0.00001 0.00000 0.00002 0.00002 2.60917 R9 2.04636 0.00000 0.00000 0.00000 0.00000 2.04636 R10 2.65716 0.00000 0.00000 -0.00001 -0.00001 2.65716 R11 2.04661 0.00000 0.00000 0.00001 0.00001 2.04662 R12 2.63702 0.00000 0.00000 -0.00000 -0.00000 2.63701 R13 2.65240 0.00000 0.00000 0.00001 0.00001 2.65241 R14 2.62674 0.00001 0.00000 0.00002 0.00002 2.62676 R15 2.04658 0.00000 0.00000 0.00000 0.00000 2.04659 R16 2.04244 0.00000 0.00000 0.00001 0.00001 2.04245 R17 2.41024 -0.00001 0.00000 -0.00004 -0.00004 2.41020 R18 2.78659 0.00001 0.00000 0.00004 0.00004 2.78664 R19 2.05708 0.00001 0.00000 0.00003 0.00003 2.05711 R20 2.65477 -0.00000 0.00000 -0.00001 -0.00001 2.65476 R21 2.65031 0.00001 0.00000 0.00001 0.00001 2.65032 R22 2.62812 0.00001 0.00000 0.00004 0.00004 2.62816 R23 2.78615 -0.00001 0.00000 -0.00003 -0.00003 2.78612 R24 2.61651 -0.00000 0.00000 -0.00002 -0.00002 2.61649 R25 2.04211 0.00000 0.00000 0.00001 0.00001 2.04212 R26 2.63443 0.00001 0.00000 0.00003 0.00003 2.63446 R27 2.04584 0.00000 0.00000 0.00000 0.00000 2.04584 R28 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R29 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 R30 2.04376 0.00000 0.00000 0.00001 0.00001 2.04376 R31 2.31495 -0.00001 0.00000 -0.00001 -0.00001 2.31494 R32 2.31976 -0.00000 0.00000 0.00000 0.00000 2.31977 A1 1.84759 -0.00000 0.00000 -0.00001 -0.00001 1.84759 A2 1.94292 -0.00000 0.00000 -0.00000 -0.00000 1.94292 A3 1.94280 -0.00000 0.00000 -0.00001 -0.00001 1.94279 A4 1.90880 0.00000 0.00000 0.00000 0.00000 1.90881 A5 1.90896 0.00000 0.00000 0.00000 0.00000 1.90896 A6 1.91147 0.00000 0.00000 0.00001 0.00001 1.91149 A7 2.06763 0.00000 0.00000 0.00000 0.00000 2.06763 A8 2.02082 -0.00000 0.00000 0.00000 0.00000 2.02082 A9 2.17654 0.00000 0.00000 0.00000 0.00000 2.17654 A10 2.08571 -0.00000 0.00000 -0.00000 -0.00000 2.08570 A11 2.10264 -0.00000 0.00000 -0.00000 -0.00000 2.10263 A12 2.06925 0.00000 0.00000 0.00002 0.00002 2.06927 A13 2.11122 -0.00000 0.00000 -0.00002 -0.00002 2.11120 A14 2.10641 0.00000 0.00000 0.00000 0.00000 2.10641 A15 2.07923 -0.00000 0.00000 -0.00000 -0.00000 2.07923 A16 2.09693 0.00000 0.00000 0.00000 0.00000 2.09693 A17 2.06315 0.00000 0.00000 0.00001 0.00001 2.06316 A18 2.17182 -0.00000 0.00000 -0.00004 -0.00004 2.17178 A19 2.04763 0.00000 0.00000 0.00002 0.00002 2.04765 A20 2.12048 -0.00000 0.00000 -0.00001 -0.00001 2.12046 A21 2.06652 0.00000 0.00000 0.00002 0.00002 2.06655 A22 2.09610 -0.00000 0.00000 -0.00001 -0.00001 2.09609 A23 2.08714 0.00000 0.00000 0.00001 0.00001 2.08715 A24 2.11394 0.00000 0.00000 0.00000 0.00000 2.11394 A25 2.08204 -0.00000 0.00000 -0.00001 -0.00001 2.08203 A26 2.10928 0.00000 0.00000 0.00001 0.00001 2.10929 A27 2.10081 0.00000 0.00000 0.00000 0.00000 2.10081 A28 2.13511 0.00000 0.00000 0.00004 0.00004 2.13515 A29 2.04686 -0.00001 0.00000 -0.00005 -0.00005 2.04681 A30 2.16892 0.00000 0.00000 0.00005 0.00005 2.16897 A31 2.08017 -0.00001 0.00000 -0.00008 -0.00008 2.08009 A32 2.03227 0.00000 0.00000 0.00002 0.00002 2.03230 A33 2.13619 -0.00000 0.00000 -0.00005 -0.00005 2.13614 A34 2.12404 0.00000 0.00000 0.00001 0.00001 2.12405 A35 2.02264 0.00000 0.00000 0.00004 0.00004 2.02268 A36 2.08653 0.00000 0.00000 0.00004 0.00004 2.08657 A37 2.07607 -0.00001 0.00000 -0.00006 -0.00006 2.07602 A38 2.12048 0.00000 0.00000 0.00002 0.00002 2.12050 A39 2.08575 -0.00000 0.00000 -0.00001 -0.00001 2.08574 A40 2.09218 -0.00000 0.00000 -0.00000 -0.00000 2.09218 A41 2.10526 0.00000 0.00000 0.00001 0.00001 2.10526 A42 2.10071 -0.00000 0.00000 -0.00002 -0.00002 2.10069 A43 2.09445 0.00000 0.00000 0.00001 0.00001 2.09447 A44 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A45 2.12454 0.00000 0.00000 0.00001 0.00001 2.12455 A46 2.04764 -0.00000 0.00000 -0.00001 -0.00001 2.04763 A47 2.11097 -0.00000 0.00000 0.00000 0.00000 2.11097 A48 2.05004 0.00000 0.00000 0.00003 0.00003 2.05007 A49 2.06098 -0.00000 0.00000 -0.00001 -0.00001 2.06096 A50 2.17192 0.00000 0.00000 -0.00002 -0.00002 2.17191 D1 -3.14047 0.00000 0.00000 0.00001 0.00001 -3.14046 D2 -1.06795 -0.00000 0.00000 0.00001 0.00001 -1.06794 D3 1.07008 0.00000 0.00000 0.00002 0.00002 1.07009 D4 -3.12476 -0.00000 0.00000 -0.00001 -0.00001 -3.12477 D5 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D6 -3.13628 0.00000 0.00000 0.00001 0.00001 -3.13627 D7 0.01876 0.00000 0.00000 0.00001 0.00001 0.01877 D8 0.02105 -0.00000 0.00000 -0.00000 -0.00000 0.02105 D9 -3.10709 -0.00000 0.00000 0.00001 0.00001 -3.10709 D10 -3.12809 -0.00000 0.00000 -0.00000 -0.00000 -3.12809 D11 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D12 -0.00373 0.00000 0.00000 0.00001 0.00001 -0.00373 D13 3.12519 0.00000 0.00000 0.00001 0.00001 3.12520 D14 -0.00502 -0.00000 0.00000 -0.00001 -0.00001 -0.00502 D15 -3.10912 -0.00000 0.00000 0.00001 0.00001 -3.10912 D16 3.12280 -0.00000 0.00000 -0.00001 -0.00001 3.12279 D17 0.01870 -0.00000 0.00000 -0.00000 -0.00000 0.01870 D18 -0.02773 0.00000 0.00000 0.00001 0.00001 -0.02772 D19 -3.13127 0.00000 0.00000 0.00002 0.00002 -3.13124 D20 3.07599 0.00000 0.00000 -0.00000 -0.00000 3.07599 D21 -0.02754 0.00000 0.00000 0.00001 0.00001 -0.02753 D22 0.04552 -0.00000 0.00000 -0.00000 -0.00000 0.04551 D23 -3.11006 -0.00000 0.00000 0.00001 0.00001 -3.11005 D24 -3.13140 -0.00000 0.00000 -0.00002 -0.00002 -3.13142 D25 -0.00379 -0.00000 0.00000 -0.00001 -0.00001 -0.00380 D26 -0.48329 0.00000 0.00000 -0.00012 -0.00012 -0.48341 D27 2.69604 0.00000 0.00000 -0.00010 -0.00010 2.69594 D28 -0.03013 0.00000 0.00000 -0.00000 -0.00000 -0.03013 D29 3.12390 -0.00000 0.00000 -0.00000 -0.00000 3.12390 D30 3.12568 -0.00000 0.00000 -0.00002 -0.00002 3.12567 D31 -0.00348 -0.00000 0.00000 -0.00001 -0.00001 -0.00349 D32 3.13208 0.00001 0.00000 0.00017 0.00017 3.13225 D33 -0.04109 -0.00000 0.00000 -0.00005 -0.00005 -0.04113 D34 -2.95738 -0.00000 0.00000 0.00106 0.00106 -2.95633 D35 0.25163 -0.00000 0.00000 0.00110 0.00110 0.25273 D36 0.21422 0.00000 0.00000 0.00126 0.00126 0.21548 D37 -2.85995 0.00000 0.00000 0.00130 0.00130 -2.85865 D38 -3.05929 0.00000 0.00000 0.00011 0.00011 -3.05918 D39 0.11006 0.00000 0.00000 0.00022 0.00022 0.11028 D40 0.01657 0.00000 0.00000 0.00006 0.00006 0.01663 D41 -3.09727 0.00000 0.00000 0.00017 0.00017 -3.09710 D42 3.08665 -0.00000 0.00000 -0.00012 -0.00012 3.08654 D43 -0.04587 -0.00000 0.00000 -0.00011 -0.00011 -0.04597 D44 0.00728 -0.00000 0.00000 -0.00008 -0.00008 0.00720 D45 -3.12524 -0.00000 0.00000 -0.00006 -0.00006 -3.12531 D46 -0.02940 -0.00000 0.00000 0.00001 0.00001 -0.02939 D47 3.12732 0.00000 0.00000 0.00005 0.00005 3.12737 D48 3.08594 -0.00000 0.00000 -0.00009 -0.00009 3.08585 D49 -0.04052 -0.00000 0.00000 -0.00005 -0.00005 -0.04057 D50 -2.60729 -0.00000 0.00000 -0.00102 -0.00102 -2.60831 D51 0.55694 -0.00000 0.00000 -0.00102 -0.00102 0.55591 D52 0.56036 -0.00000 0.00000 -0.00091 -0.00091 0.55944 D53 -2.55860 -0.00000 0.00000 -0.00092 -0.00092 -2.55952 D54 0.01789 -0.00000 0.00000 -0.00007 -0.00007 0.01782 D55 -3.12284 -0.00000 0.00000 -0.00008 -0.00008 -3.12292 D56 -3.13923 -0.00000 0.00000 -0.00011 -0.00011 -3.13934 D57 0.00323 -0.00000 0.00000 -0.00012 -0.00012 0.00311 D58 0.00522 0.00000 0.00000 0.00006 0.00006 0.00528 D59 3.13650 0.00000 0.00000 0.00006 0.00006 3.13657 D60 -3.13725 0.00000 0.00000 0.00007 0.00007 -3.13718 D61 -0.00597 0.00000 0.00000 0.00007 0.00007 -0.00590 D62 -0.01815 0.00000 0.00000 0.00002 0.00002 -0.01813 D63 3.11405 0.00000 0.00000 0.00001 0.00001 3.11405 D64 3.13372 -0.00000 0.00000 0.00001 0.00001 3.13373 D65 -0.01728 -0.00000 0.00000 0.00000 0.00000 -0.01728 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.004171 0.001800 NO RMS Displacement 0.000808 0.001200 YES Predicted change in Energy=-1.299730D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4209 -DE/DX = 0.0 ! ! R2 R(1,29) 1.0877 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0941 -DE/DX = 0.0 ! ! R4 R(1,31) 1.0941 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3616 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3998 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3953 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3807 -DE/DX = 0.0 ! ! R9 R(4,28) 1.0829 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4061 -DE/DX = 0.0 ! ! R11 R(5,27) 1.083 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3954 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4036 -DE/DX = 0.0 ! ! R14 R(7,8) 1.39 -DE/DX = 0.0 ! ! R15 R(7,10) 1.083 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0808 -DE/DX = 0.0 ! ! R17 R(11,12) 1.2754 -DE/DX = 0.0 ! ! R18 R(12,13) 1.4746 -DE/DX = 0.0 ! ! R19 R(12,26) 1.0886 -DE/DX = 0.0 ! ! R20 R(13,14) 1.4048 -DE/DX = 0.0 ! ! R21 R(13,18) 1.4025 -DE/DX = 0.0 ! ! R22 R(14,15) 1.3908 -DE/DX = 0.0 ! ! R23 R(14,23) 1.4744 -DE/DX = 0.0 ! ! R24 R(15,16) 1.3846 -DE/DX = 0.0 ! ! R25 R(15,22) 1.0806 -DE/DX = 0.0 ! ! R26 R(16,17) 1.3941 -DE/DX = 0.0 ! ! R27 R(16,21) 1.0826 -DE/DX = 0.0 ! ! R28 R(17,18) 1.3842 -DE/DX = 0.0 ! ! R29 R(17,20) 1.0833 -DE/DX = 0.0 ! ! R30 R(18,19) 1.0815 -DE/DX = 0.0 ! ! R31 R(23,24) 1.225 -DE/DX = 0.0 ! ! R32 R(23,25) 1.2276 -DE/DX = 0.0 ! ! A1 A(2,1,29) 105.8589 -DE/DX = 0.0 ! ! A2 A(2,1,30) 111.321 -DE/DX = 0.0 ! ! A3 A(2,1,31) 111.3138 -DE/DX = 0.0 ! ! A4 A(29,1,30) 109.3665 -DE/DX = 0.0 ! ! A5 A(29,1,31) 109.3751 -DE/DX = 0.0 ! ! A6 A(30,1,31) 109.5201 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.4665 -DE/DX = 0.0 ! ! A8 A(2,3,4) 115.7846 -DE/DX = 0.0 ! ! A9 A(2,3,8) 124.7066 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.5021 -DE/DX = 0.0 ! ! A11 A(3,4,5) 120.4719 -DE/DX = 0.0 ! ! A12 A(3,4,28) 118.5606 -DE/DX = 0.0 ! ! A13 A(5,4,28) 120.9629 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.6886 -DE/DX = 0.0 ! ! A15 A(4,5,27) 119.1311 -DE/DX = 0.0 ! ! A16 A(6,5,27) 120.1453 -DE/DX = 0.0 ! ! A17 A(5,6,7) 118.2104 -DE/DX = 0.0 ! ! A18 A(5,6,11) 124.4339 -DE/DX = 0.0 ! ! A19 A(7,6,11) 117.3218 -DE/DX = 0.0 ! ! A20 A(6,7,8) 121.4936 -DE/DX = 0.0 ! ! A21 A(6,7,10) 118.4044 -DE/DX = 0.0 ! ! A22 A(8,7,10) 120.0972 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.5846 -DE/DX = 0.0 ! ! A24 A(3,8,9) 121.1197 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.2918 -DE/DX = 0.0 ! ! A26 A(6,11,12) 120.8534 -DE/DX = 0.0 ! ! A27 A(11,12,13) 120.3676 -DE/DX = 0.0 ! ! A28 A(11,12,26) 122.3352 -DE/DX = 0.0 ! ! A29 A(13,12,26) 117.2734 -DE/DX = 0.0 ! ! A30 A(12,13,14) 124.2728 -DE/DX = 0.0 ! ! A31 A(12,13,18) 119.1802 -DE/DX = 0.0 ! ! A32 A(14,13,18) 116.4419 -DE/DX = 0.0 ! ! A33 A(13,14,15) 122.392 -DE/DX = 0.0 ! ! A34 A(13,14,23) 121.6991 -DE/DX = 0.0 ! ! A35 A(15,14,23) 115.8912 -DE/DX = 0.0 ! ! A36 A(14,15,16) 119.5514 -DE/DX = 0.0 ! ! A37 A(14,15,22) 118.9471 -DE/DX = 0.0 ! ! A38 A(16,15,22) 121.4956 -DE/DX = 0.0 ! ! A39 A(15,16,17) 119.5044 -DE/DX = 0.0 ! ! A40 A(15,16,21) 119.8728 -DE/DX = 0.0 ! ! A41 A(17,16,21) 120.6228 -DE/DX = 0.0 ! ! A42 A(16,17,18) 120.3606 -DE/DX = 0.0 ! ! A43 A(16,17,20) 120.0041 -DE/DX = 0.0 ! ! A44 A(18,17,20) 119.6327 -DE/DX = 0.0 ! ! A45 A(13,18,17) 121.7277 -DE/DX = 0.0 ! ! A46 A(13,18,19) 117.3207 -DE/DX = 0.0 ! ! A47 A(17,18,19) 120.9495 -DE/DX = 0.0 ! ! A48 A(14,23,24) 117.4604 -DE/DX = 0.0 ! ! A49 A(14,23,25) 118.0846 -DE/DX = 0.0 ! ! A50 A(24,23,25) 124.4411 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -179.935 -DE/DX = 0.0 ! ! D2 D(30,1,2,3) -61.1884 -DE/DX = 0.0 ! ! D3 D(31,1,2,3) 61.3119 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -179.0361 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 0.0096 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) -179.6952 -DE/DX = 0.0 ! ! D7 D(2,3,4,28) 1.0756 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) 1.2061 -DE/DX = 0.0 ! ! D9 D(8,3,4,28) -178.0231 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) -179.2262 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) 0.0479 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) -0.2135 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) 179.0606 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) -0.2878 -DE/DX = 0.0 ! ! D15 D(3,4,5,27) -178.1393 -DE/DX = 0.0 ! ! D16 D(28,4,5,6) 178.9227 -DE/DX = 0.0 ! ! D17 D(28,4,5,27) 1.0712 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) -1.5884 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) -179.4071 -DE/DX = 0.0 ! ! D20 D(27,5,6,7) 176.2413 -DE/DX = 0.0 ! ! D21 D(27,5,6,11) -1.5774 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 2.6077 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) -178.1929 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) -179.4172 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) -0.2179 -DE/DX = 0.0 ! ! D26 D(5,6,11,12) -27.6973 -DE/DX = 0.0 ! ! D27 D(7,6,11,12) 154.4662 -DE/DX = 0.0 ! ! D28 D(6,7,8,3) -1.7265 -DE/DX = 0.0 ! ! D29 D(6,7,8,9) 178.9861 -DE/DX = 0.0 ! ! D30 D(10,7,8,3) 179.0876 -DE/DX = 0.0 ! ! D31 D(10,7,8,9) -0.1999 -DE/DX = 0.0 ! ! D32 D(6,11,12,13) 179.4645 -DE/DX = 0.0 ! ! D33 D(6,11,12,26) -2.3566 -DE/DX = 0.0 ! ! D34 D(11,12,13,14) -169.3851 -DE/DX = 0.0 ! ! D35 D(11,12,13,18) 14.4804 -DE/DX = 0.0 ! ! D36 D(26,12,13,14) 12.3461 -DE/DX = 0.0 ! ! D37 D(26,12,13,18) -163.7884 -DE/DX = 0.0 ! ! D38 D(12,13,14,15) -175.2781 -DE/DX = 0.0 ! ! D39 D(12,13,14,23) 6.3184 -DE/DX = 0.0 ! ! D40 D(18,13,14,15) 0.9528 -DE/DX = 0.0 ! ! D41 D(18,13,14,23) -177.4507 -DE/DX = 0.0 ! ! D42 D(12,13,18,17) 176.8455 -DE/DX = 0.0 ! ! D43 D(12,13,18,19) -2.6339 -DE/DX = 0.0 ! ! D44 D(14,13,18,17) 0.4126 -DE/DX = 0.0 ! ! D45 D(14,13,18,19) -179.0668 -DE/DX = 0.0 ! ! D46 D(13,14,15,16) -1.6837 -DE/DX = 0.0 ! ! D47 D(13,14,15,22) 179.1852 -DE/DX = 0.0 ! ! D48 D(23,14,15,16) 176.8064 -DE/DX = 0.0 ! ! D49 D(23,14,15,22) -2.3247 -DE/DX = 0.0 ! ! D50 D(13,14,23,24) -149.445 -DE/DX = 0.0 ! ! D51 D(13,14,23,25) 31.8515 -DE/DX = 0.0 ! ! D52 D(15,14,23,24) 32.0536 -DE/DX = 0.0 ! ! D53 D(15,14,23,25) -146.65 -DE/DX = 0.0 ! ! D54 D(14,15,16,17) 1.0207 -DE/DX = 0.0 ! ! D55 D(14,15,16,21) -178.9299 -DE/DX = 0.0 ! ! D56 D(22,15,16,17) -179.871 -DE/DX = 0.0 ! ! D57 D(22,15,16,21) 0.1784 -DE/DX = 0.0 ! ! D58 D(15,16,17,18) 0.3023 -DE/DX = 0.0 ! ! D59 D(15,16,17,20) 179.7119 -DE/DX = 0.0 ! ! D60 D(21,16,17,18) -179.7474 -DE/DX = 0.0 ! ! D61 D(21,16,17,20) -0.3378 -DE/DX = 0.0 ! ! D62 D(16,17,18,13) -1.0387 -DE/DX = 0.0 ! ! D63 D(16,17,18,19) 178.422 -DE/DX = 0.0 ! ! D64 D(20,17,18,13) 179.5495 -DE/DX = 0.0 ! ! D65 D(20,17,18,19) -0.9898 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.175051D+01 0.444935D+01 0.148414D+02 x 0.864785D+00 0.219806D+01 0.733195D+01 y -0.153437D+00 -0.389998D+00 -0.130089D+01 z -0.151423D+01 -0.384879D+01 -0.128382D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.231004D+03 0.342313D+02 0.380874D+02 aniso 0.241655D+03 0.358096D+02 0.398436D+02 xx 0.297465D+03 0.440797D+02 0.490453D+02 yx 0.773346D+01 0.114598D+01 0.127508D+01 yy 0.114185D+03 0.169205D+02 0.188266D+02 zx 0.909682D+02 0.134801D+02 0.149986D+02 zy 0.288264D+02 0.427163D+01 0.475283D+01 zz 0.281362D+03 0.416936D+02 0.463904D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.01104407 -0.01402971 -0.03435132 8 1.35007505 0.20444978 -2.35151441 6 3.92117439 0.27613526 -2.28019175 6 5.13043401 0.53260668 -4.61883813 6 7.73450213 0.61325281 -4.76010998 6 9.21759405 0.45108896 -2.56132484 6 7.98519414 0.27153421 -0.23692991 6 5.36608544 0.14970785 -0.07818863 1 4.48289957 -0.01969198 1.75562057 1 9.12080026 0.20294822 1.46430602 7 11.86832517 0.53988851 -2.53013389 6 13.15224709 -0.19756240 -4.43196225 6 15.93573187 -0.07423059 -4.38600213 6 17.48430249 -0.45764079 -6.50796420 6 20.10710379 -0.50328358 -6.34719370 6 21.26558687 -0.09557524 -4.03682177 6 19.78443911 0.31459867 -1.89715303 6 17.17461632 0.30363308 -2.07374784 1 16.00792996 0.57222674 -0.41735560 1 20.67470839 0.62631945 -0.08022528 1 23.30726672 -0.09621918 -3.90645348 1 21.19585501 -0.83153382 -8.04339426 7 16.41639577 -0.77254057 -9.06198881 8 17.58605686 -2.10396195 -10.55135917 8 14.44892832 0.34708788 -9.56875558 1 12.27118204 -0.98543386 -6.11557537 1 8.62583249 0.87030264 -6.58441371 1 3.97928060 0.68957573 -6.30341267 1 -1.98183646 -0.03737616 -0.53727257 1 0.49071338 -1.76861284 0.94852913 1 0.38672381 1.59723813 1.20550872 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.175051D+01 0.444935D+01 0.148414D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.175051D+01 0.444935D+01 0.148414D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.231004D+03 0.342313D+02 0.380874D+02 aniso 0.241655D+03 0.358096D+02 0.398436D+02 xx 0.372528D+03 0.552029D+02 0.614215D+02 yx -0.113940D+02 -0.168842D+01 -0.187862D+01 yy 0.110523D+03 0.163779D+02 0.182228D+02 zx -0.412647D+02 -0.611479D+01 -0.680362D+01 zy 0.118105D+02 0.175014D+01 0.194729D+01 zz 0.209961D+03 0.311130D+02 0.346179D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C14H12N2O3\ESSELMAN\11- May-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\C14H12O3N2 imine p-a o-n C1\\0,1\C,-0.0037283664,0.00 91226572,0.0179607369\O,0.0036867371,0.0179154333,1.4388295887\C,1.203 9764148,0.008418829,2.081652308\C,1.1456227934,-0.0034079899,3.4801920 728\C,2.3053885137,-0.0073608058,4.229364321\C,3.5643129408,-0.0056670 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Make no judgements where you have no compassion. -- Anne McCaffrey Job cpu time: 0 days 6 hours 50 minutes 1.8 seconds. Elapsed time: 0 days 0 hours 25 minutes 44.8 seconds. File lengths (MBytes): RWF= 866 Int= 0 D2E= 0 Chk= 28 Scr= 1 Normal termination of Gaussian 16 at Mon May 11 22:13:35 2026.