Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/264039/Gau-23327.inp" -scrdir="/scratch/webmo-13362/264039/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 23328. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 30-Apr-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ----------------------------------------------------------- #N M062X/6-31G(d) OPT=(maxcycle=100) FREQ Geom=Connectivity ----------------------------------------------------------- 1/6=100,14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 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; 1/6=100,14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/6=100,14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------------- 2-Methoxy-6-[[(4-methylphenyl)imino]methyl]phenol ------------------------------------------------- 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 6 A8 5 D7 0 H 6 B10 7 A9 8 D8 0 C 5 B11 6 A10 7 D9 0 N 12 B12 5 A11 6 D10 0 C 13 B13 12 A12 5 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 17 B17 16 A16 15 D15 0 C 18 B18 17 A17 16 D16 0 H 19 B19 18 A18 17 D17 0 H 18 B20 17 A19 16 D18 0 C 17 B21 16 A20 15 D19 0 H 22 B22 17 A21 16 D20 0 H 22 B23 17 A22 16 D21 0 H 22 B24 17 A23 16 D22 0 H 16 B25 15 A24 14 D23 0 H 15 B26 14 A25 13 D24 0 H 12 B27 5 A26 6 D25 0 O 4 B28 3 A27 8 D26 0 H 29 B29 4 A28 3 D27 0 H 1 B30 2 A29 3 D28 0 H 1 B31 2 A30 3 D29 0 H 1 B32 2 A31 3 D30 0 Variables: B1 1.41156 B2 1.36902 B3 1.40747 B4 1.39342 B5 1.40507 B6 1.38091 B7 1.38417 B8 1.08435 B9 1.08496 B10 1.08451 B11 1.46915 B12 1.27567 B13 1.40871 B14 1.39879 B15 1.38679 B16 1.39925 B17 1.39473 B18 1.39151 B19 1.08694 B20 1.087 B21 1.50765 B22 1.09792 B23 1.09614 B24 1.0956 B25 1.08776 B26 1.08556 B27 1.09633 B28 1.35625 B29 0.97144 B30 1.08973 B31 1.09625 B32 1.0974 A1 117.13587 A2 113.34783 A3 120.13553 A4 118.99533 A5 120.65534 A6 120.42025 A7 120.63452 A8 120.29945 A9 121.59159 A10 121.49678 A11 121.3489 A12 118.55419 A13 117.86124 A14 120.43818 A15 121.17806 A16 118.0227 A17 121.29777 A18 120.10681 A19 119.33348 A20 120.56141 A21 111.11306 A22 111.21595 A23 111.15747 A24 119.49392 A25 118.32276 A26 116.40881 A27 119.3824 A28 107.25266 A29 106.33909 A30 110.92217 A31 110.912 D1 179.44468 D2 -179.84532 D3 -0.16614 D4 0.20432 D5 -0.00755 D6 -179.99788 D7 -179.97867 D8 -179.92077 D9 -179.59486 D10 1.1772 D11 -177.99081 D12 -142.08797 D13 179.62349 D14 1.76482 D15 -0.18071 D16 -0.73859 D17 178.15003 D18 178.77458 D19 178.46182 D20 -88.59604 D21 30.97839 D22 151.42806 D23 -178.93199 D24 0.61957 D25 -179.69371 D26 179.84166 D27 -0.51026 D28 -179.85249 D29 -60.61472 D30 61.05844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4116 estimate D2E/DX2 ! ! R2 R(1,31) 1.0897 estimate D2E/DX2 ! ! R3 R(1,32) 1.0962 estimate D2E/DX2 ! ! R4 R(1,33) 1.0974 estimate D2E/DX2 ! ! R5 R(2,3) 1.369 estimate D2E/DX2 ! ! R6 R(3,4) 1.4075 estimate D2E/DX2 ! ! R7 R(3,8) 1.3842 estimate D2E/DX2 ! ! R8 R(4,5) 1.3934 estimate D2E/DX2 ! ! R9 R(4,29) 1.3562 estimate D2E/DX2 ! ! R10 R(5,6) 1.4051 estimate D2E/DX2 ! ! R11 R(5,12) 1.4691 estimate D2E/DX2 ! ! R12 R(6,7) 1.3809 estimate D2E/DX2 ! ! R13 R(6,11) 1.0845 estimate D2E/DX2 ! ! R14 R(7,8) 1.403 estimate D2E/DX2 ! ! R15 R(7,10) 1.085 estimate D2E/DX2 ! ! R16 R(8,9) 1.0844 estimate D2E/DX2 ! ! R17 R(12,13) 1.2757 estimate D2E/DX2 ! ! R18 R(12,28) 1.0963 estimate D2E/DX2 ! ! R19 R(13,14) 1.4087 estimate D2E/DX2 ! ! R20 R(14,15) 1.3988 estimate D2E/DX2 ! ! R21 R(14,19) 1.3982 estimate D2E/DX2 ! ! R22 R(15,16) 1.3868 estimate D2E/DX2 ! ! R23 R(15,27) 1.0856 estimate D2E/DX2 ! ! R24 R(16,17) 1.3992 estimate D2E/DX2 ! ! R25 R(16,26) 1.0878 estimate D2E/DX2 ! ! R26 R(17,18) 1.3947 estimate D2E/DX2 ! ! R27 R(17,22) 1.5076 estimate D2E/DX2 ! ! R28 R(18,19) 1.3915 estimate D2E/DX2 ! ! R29 R(18,21) 1.087 estimate D2E/DX2 ! ! R30 R(19,20) 1.0869 estimate D2E/DX2 ! ! R31 R(22,23) 1.0979 estimate D2E/DX2 ! ! R32 R(22,24) 1.0961 estimate D2E/DX2 ! ! R33 R(22,25) 1.0956 estimate D2E/DX2 ! ! R34 R(29,30) 0.9714 estimate D2E/DX2 ! ! A1 A(2,1,31) 106.3391 estimate D2E/DX2 ! ! A2 A(2,1,32) 110.9222 estimate D2E/DX2 ! ! A3 A(2,1,33) 110.912 estimate D2E/DX2 ! ! A4 A(31,1,32) 109.7152 estimate D2E/DX2 ! ! A5 A(31,1,33) 109.5963 estimate D2E/DX2 ! ! A6 A(32,1,33) 109.3104 estimate D2E/DX2 ! ! A7 A(1,2,3) 117.1359 estimate D2E/DX2 ! ! A8 A(2,3,4) 113.3478 estimate D2E/DX2 ! ! A9 A(2,3,8) 126.2317 estimate D2E/DX2 ! ! A10 A(4,3,8) 120.4203 estimate D2E/DX2 ! ! A11 A(3,4,5) 120.1355 estimate D2E/DX2 ! ! A12 A(3,4,29) 119.3824 estimate D2E/DX2 ! ! A13 A(5,4,29) 120.4819 estimate D2E/DX2 ! ! A14 A(4,5,6) 118.9953 estimate D2E/DX2 ! ! A15 A(4,5,12) 119.5076 estimate D2E/DX2 ! ! A16 A(6,5,12) 121.4968 estimate D2E/DX2 ! ! A17 A(5,6,7) 120.6553 estimate D2E/DX2 ! ! A18 A(5,6,11) 117.7529 estimate D2E/DX2 ! ! A19 A(7,6,11) 121.5916 estimate D2E/DX2 ! ! A20 A(6,7,8) 120.4306 estimate D2E/DX2 ! ! A21 A(6,7,10) 120.2994 estimate D2E/DX2 ! ! A22 A(8,7,10) 119.2699 estimate D2E/DX2 ! ! A23 A(3,8,7) 119.3626 estimate D2E/DX2 ! ! A24 A(3,8,9) 120.6345 estimate D2E/DX2 ! ! A25 A(7,8,9) 120.0027 estimate D2E/DX2 ! ! A26 A(5,12,13) 121.3489 estimate D2E/DX2 ! ! A27 A(5,12,28) 116.4088 estimate D2E/DX2 ! ! A28 A(13,12,28) 122.2363 estimate D2E/DX2 ! ! A29 A(12,13,14) 118.5542 estimate D2E/DX2 ! ! A30 A(13,14,15) 117.8612 estimate D2E/DX2 ! ! A31 A(13,14,19) 123.3122 estimate D2E/DX2 ! ! A32 A(15,14,19) 118.7937 estimate D2E/DX2 ! ! A33 A(14,15,16) 120.4382 estimate D2E/DX2 ! ! A34 A(14,15,27) 118.3228 estimate D2E/DX2 ! ! A35 A(16,15,27) 121.2314 estimate D2E/DX2 ! ! A36 A(15,16,17) 121.1781 estimate D2E/DX2 ! ! A37 A(15,16,26) 119.4939 estimate D2E/DX2 ! ! A38 A(17,16,26) 119.3244 estimate D2E/DX2 ! ! A39 A(16,17,18) 118.0227 estimate D2E/DX2 ! ! A40 A(16,17,22) 120.5614 estimate D2E/DX2 ! ! A41 A(18,17,22) 121.4016 estimate D2E/DX2 ! ! A42 A(17,18,19) 121.2978 estimate D2E/DX2 ! ! A43 A(17,18,21) 119.3335 estimate D2E/DX2 ! ! A44 A(19,18,21) 119.367 estimate D2E/DX2 ! ! A45 A(14,19,18) 120.2308 estimate D2E/DX2 ! ! A46 A(14,19,20) 119.6345 estimate D2E/DX2 ! ! A47 A(18,19,20) 120.1068 estimate D2E/DX2 ! ! A48 A(17,22,23) 111.1131 estimate D2E/DX2 ! ! A49 A(17,22,24) 111.2159 estimate D2E/DX2 ! ! A50 A(17,22,25) 111.1575 estimate D2E/DX2 ! ! A51 A(23,22,24) 107.3893 estimate D2E/DX2 ! ! A52 A(23,22,25) 107.7381 estimate D2E/DX2 ! ! A53 A(24,22,25) 108.0575 estimate D2E/DX2 ! ! A54 A(4,29,30) 107.2527 estimate D2E/DX2 ! ! D1 D(31,1,2,3) -179.8525 estimate D2E/DX2 ! ! D2 D(32,1,2,3) -60.6147 estimate D2E/DX2 ! ! D3 D(33,1,2,3) 61.0584 estimate D2E/DX2 ! ! D4 D(1,2,3,4) 179.4447 estimate D2E/DX2 ! ! D5 D(1,2,3,8) -0.3819 estimate D2E/DX2 ! ! D6 D(2,3,4,5) -179.8453 estimate D2E/DX2 ! ! D7 D(2,3,4,29) 0.0039 estimate D2E/DX2 ! ! D8 D(8,3,4,5) -0.0075 estimate D2E/DX2 ! ! D9 D(8,3,4,29) 179.8417 estimate D2E/DX2 ! ! D10 D(2,3,8,7) 179.9606 estimate D2E/DX2 ! ! D11 D(2,3,8,9) -0.1825 estimate D2E/DX2 ! ! D12 D(4,3,8,7) 0.1452 estimate D2E/DX2 ! ! D13 D(4,3,8,9) -179.9979 estimate D2E/DX2 ! ! D14 D(3,4,5,6) -0.1661 estimate D2E/DX2 ! ! D15 D(3,4,5,12) 179.6371 estimate D2E/DX2 ! ! D16 D(29,4,5,6) 179.9863 estimate D2E/DX2 ! ! D17 D(29,4,5,12) -0.2104 estimate D2E/DX2 ! ! D18 D(3,4,29,30) -0.5103 estimate D2E/DX2 ! ! D19 D(5,4,29,30) 179.3384 estimate D2E/DX2 ! ! D20 D(4,5,6,7) 0.2043 estimate D2E/DX2 ! ! D21 D(4,5,6,11) -179.9373 estimate D2E/DX2 ! ! D22 D(12,5,6,7) -179.5949 estimate D2E/DX2 ! ! D23 D(12,5,6,11) 0.2635 estimate D2E/DX2 ! ! D24 D(4,5,12,13) -178.621 estimate D2E/DX2 ! ! D25 D(4,5,12,28) 0.5081 estimate D2E/DX2 ! ! D26 D(6,5,12,13) 1.1772 estimate D2E/DX2 ! ! D27 D(6,5,12,28) -179.6937 estimate D2E/DX2 ! ! D28 D(5,6,7,8) -0.0679 estimate D2E/DX2 ! ! D29 D(5,6,7,10) -179.9787 estimate D2E/DX2 ! ! D30 D(11,6,7,8) -179.9208 estimate D2E/DX2 ! ! D31 D(11,6,7,10) 0.1685 estimate D2E/DX2 ! ! D32 D(6,7,8,3) -0.108 estimate D2E/DX2 ! ! D33 D(6,7,8,9) -179.9658 estimate D2E/DX2 ! ! D34 D(10,7,8,3) 179.8037 estimate D2E/DX2 ! ! D35 D(10,7,8,9) -0.0541 estimate D2E/DX2 ! ! D36 D(5,12,13,14) -177.9908 estimate D2E/DX2 ! ! D37 D(28,12,13,14) 2.9314 estimate D2E/DX2 ! ! D38 D(12,13,14,15) -142.088 estimate D2E/DX2 ! ! D39 D(12,13,14,19) 40.0268 estimate D2E/DX2 ! ! D40 D(13,14,15,16) 179.6235 estimate D2E/DX2 ! ! D41 D(13,14,15,27) 0.6196 estimate D2E/DX2 ! ! D42 D(19,14,15,16) -2.3931 estimate D2E/DX2 ! ! D43 D(19,14,15,27) 178.603 estimate D2E/DX2 ! ! D44 D(13,14,19,18) 179.3497 estimate D2E/DX2 ! ! D45 D(13,14,19,20) 1.2689 estimate D2E/DX2 ! ! D46 D(15,14,19,18) 1.4831 estimate D2E/DX2 ! ! D47 D(15,14,19,20) -176.5977 estimate D2E/DX2 ! ! D48 D(14,15,16,17) 1.7648 estimate D2E/DX2 ! ! D49 D(14,15,16,26) -178.932 estimate D2E/DX2 ! ! D50 D(27,15,16,17) -179.2606 estimate D2E/DX2 ! ! D51 D(27,15,16,26) 0.0426 estimate D2E/DX2 ! ! D52 D(15,16,17,18) -0.1807 estimate D2E/DX2 ! ! D53 D(15,16,17,22) 178.4618 estimate D2E/DX2 ! ! D54 D(26,16,17,18) -179.4851 estimate D2E/DX2 ! ! D55 D(26,16,17,22) -0.8425 estimate D2E/DX2 ! ! D56 D(16,17,18,19) -0.7386 estimate D2E/DX2 ! ! D57 D(16,17,18,21) 178.7746 estimate D2E/DX2 ! ! D58 D(22,17,18,19) -179.3691 estimate D2E/DX2 ! ! D59 D(22,17,18,21) 0.1441 estimate D2E/DX2 ! ! D60 D(16,17,22,23) -88.596 estimate D2E/DX2 ! ! D61 D(16,17,22,24) 30.9784 estimate D2E/DX2 ! ! D62 D(16,17,22,25) 151.4281 estimate D2E/DX2 ! ! D63 D(18,17,22,23) 90.0 estimate D2E/DX2 ! ! D64 D(18,17,22,24) -150.4256 estimate D2E/DX2 ! ! D65 D(18,17,22,25) -29.9759 estimate D2E/DX2 ! ! D66 D(17,18,19,14) 0.0784 estimate D2E/DX2 ! ! D67 D(17,18,19,20) 178.15 estimate D2E/DX2 ! ! D68 D(21,18,19,14) -179.4346 estimate D2E/DX2 ! ! D69 D(21,18,19,20) -1.363 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 198. 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 1.411561 3 6 0 1.218324 0.000000 2.035972 4 6 0 1.125366 0.012524 3.440318 5 6 0 2.281614 0.017374 4.217930 6 6 0 3.532612 0.006018 3.578326 7 6 0 3.618682 -0.005483 2.200148 8 6 0 2.455623 -0.007442 1.415519 9 1 0 2.531286 -0.017061 0.333850 10 1 0 4.587724 -0.014566 1.712272 11 1 0 4.419192 0.009004 4.202929 12 6 0 2.168551 0.038562 5.682568 13 7 0 3.203498 0.069815 6.427719 14 6 0 3.028003 0.045370 7.825238 15 6 0 3.884074 0.829667 8.605392 16 6 0 3.753735 0.851765 9.985869 17 6 0 2.793682 0.068053 10.635473 18 6 0 1.965610 -0.736263 9.852758 19 6 0 2.074724 -0.752216 8.465620 20 1 0 1.439860 -1.408779 7.876287 21 1 0 1.225806 -1.368858 10.336590 22 6 0 2.686950 0.076645 12.139313 23 1 0 3.345369 -0.679416 12.586844 24 1 0 2.977460 1.049666 12.552052 25 1 0 1.662921 -0.138047 12.464301 26 1 0 4.416396 1.480599 10.576358 27 1 0 4.636440 1.428318 8.101413 28 1 0 1.152020 0.040975 6.093182 29 8 0 -0.097776 0.022905 4.026169 30 1 0 -0.758356 0.027896 3.313909 31 1 0 -1.045714 0.002692 -0.306564 32 1 0 0.502440 0.892223 -0.391469 33 1 0 0.496068 -0.897087 -0.391697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.411561 0.000000 3 C 2.372656 1.369015 0.000000 4 C 3.619723 2.320013 1.407475 0.000000 5 C 4.795519 3.616873 2.427309 1.393418 0.000000 6 C 5.028300 4.144183 2.781154 2.411207 1.405069 7 C 4.235037 3.703614 2.405972 2.784775 2.420686 8 C 2.834402 2.455637 1.384169 2.422765 2.807918 9 H 2.553264 2.751211 2.149739 3.409931 3.892249 10 H 4.896866 4.597592 3.384944 3.869728 3.405509 11 H 6.098684 5.226956 3.865403 3.380958 2.137648 12 C 6.082407 4.790156 3.768564 2.473175 1.469147 13 N 7.182119 5.952235 4.820086 3.639570 2.394950 14 C 8.390781 7.092680 6.065690 4.780024 3.683823 15 C 9.477718 8.217394 7.138056 5.912375 4.741046 16 C 10.702037 9.398658 8.387769 7.103301 6.011028 17 C 10.996480 9.637937 8.742871 7.386245 6.438139 18 C 10.073855 8.698247 7.886867 6.510459 5.693778 19 C 8.748545 7.391215 6.529902 5.171051 4.321798 20 H 8.129807 6.771302 6.011906 4.668708 4.015724 21 H 10.498641 9.112218 8.412734 7.033980 6.361947 22 C 12.433362 11.059395 10.209810 8.838278 7.931968 23 H 13.041539 11.685035 10.784564 9.437485 8.464975 24 H 12.942993 11.579188 10.713743 9.355726 8.426589 25 H 12.575499 11.177988 10.438715 9.041234 8.271008 26 H 11.556647 10.280576 9.238941 7.994323 6.864979 27 H 9.442964 8.263824 7.107263 6.004824 4.755776 28 H 6.201266 4.821452 4.057958 2.653150 2.189317 29 O 4.027421 2.616535 2.386111 1.356247 2.387111 30 H 3.399688 2.048123 2.353968 1.888021 3.171558 31 H 1.089727 2.011337 3.257814 4.330451 5.616260 32 H 1.096246 2.073506 2.683472 3.980515 5.017707 33 H 1.097395 2.074269 2.687006 3.988452 5.027234 6 7 8 9 10 6 C 0.000000 7 C 1.380911 0.000000 8 C 2.416158 1.402980 0.000000 9 H 3.395557 2.160007 1.084355 0.000000 10 H 2.143792 1.084964 2.152665 2.475679 0.000000 11 H 1.084510 2.156886 3.409623 4.305187 2.496464 12 C 2.507899 3.772541 4.276942 5.361291 4.649567 13 N 2.869046 4.248576 5.068277 6.131447 4.915144 14 C 4.276967 5.656247 6.435441 7.508097 6.309095 15 C 5.106203 6.464910 7.378041 8.424095 6.980183 16 C 6.466900 7.833937 8.710581 9.767840 8.360531 17 C 7.095999 8.475892 9.226459 10.305316 9.102139 18 C 6.509607 7.863150 8.482824 9.562785 8.582765 19 C 5.156162 6.495965 7.099556 8.177688 7.243412 20 H 4.985352 6.239797 6.688576 7.747028 7.060309 21 H 7.272261 8.589898 9.107767 10.177742 9.354970 22 C 8.602943 9.983079 10.726618 11.806861 10.599266 23 H 9.036497 10.412125 11.226829 12.297857 10.965482 24 H 9.051251 10.425278 11.198757 12.272792 11.010285 25 H 9.081688 10.449661 11.077952 12.162094 11.143422 26 H 7.206103 8.544337 9.485772 10.521673 8.990935 27 H 4.868233 6.157642 7.177642 8.176541 6.550223 28 H 3.463083 4.608936 4.856156 5.922469 5.567721 29 O 3.657946 4.140920 3.651884 4.532855 5.225843 30 H 4.299163 4.516640 3.732933 4.438977 5.581005 31 H 6.004452 5.295305 3.901926 3.633930 5.984280 32 H 5.072137 4.151303 2.808830 2.338611 4.683752 33 H 5.079102 4.154917 2.810223 2.333019 4.684781 11 12 13 14 15 11 H 0.000000 12 C 2.693621 0.000000 13 N 2.536001 1.275673 0.000000 14 C 3.880445 2.308623 1.408707 0.000000 15 C 4.510157 3.480196 2.404749 1.398792 0.000000 16 C 5.881792 4.657522 3.684378 2.417702 1.386793 17 C 6.635013 4.992287 4.227665 2.820078 2.426982 18 C 6.204520 4.246414 3.730017 2.418774 2.772826 19 C 4.924076 2.894739 2.470406 1.398204 2.407413 20 H 4.937620 2.727305 2.719377 2.153916 3.393584 21 H 7.051101 4.952729 4.610891 3.399242 3.859656 22 C 8.123511 6.477634 5.734909 4.327648 3.806409 23 H 8.480392 7.040556 6.206150 4.826896 4.291794 24 H 8.536359 6.990456 6.206340 4.832591 4.055425 25 H 8.710277 6.802850 6.233531 4.839214 4.556443 26 H 6.541117 5.575076 4.546718 3.399438 2.142846 27 H 4.154495 3.724609 2.588457 2.139132 1.085556 28 H 3.774718 1.096332 2.078775 2.553302 3.794384 29 O 4.520447 2.807159 4.082653 4.919749 6.121706 30 H 5.253353 3.765294 5.039231 5.889729 7.084827 31 H 7.085250 6.797240 7.963094 9.095229 10.218104 32 H 6.101599 6.355988 7.380609 8.637703 9.611600 33 H 6.109214 6.369406 7.400642 8.649679 9.767695 16 17 18 19 20 16 C 0.000000 17 C 1.399247 0.000000 18 C 2.395192 1.394729 0.000000 19 C 2.775426 2.428581 1.391514 0.000000 20 H 3.861918 3.409835 2.152935 1.086941 0.000000 21 H 3.382986 2.147621 1.087005 2.145096 2.469920 22 C 2.525107 1.507647 2.531695 3.815475 4.683493 23 H 3.045710 2.161230 3.063036 4.313273 5.133447 24 H 2.688320 2.161160 3.391102 4.556384 5.501903 25 H 3.390260 2.160025 2.696227 4.066477 4.765961 26 H 1.087764 2.152205 3.382962 3.863173 4.949612 27 H 2.159341 3.415778 3.858231 3.383750 4.279944 28 H 4.751769 4.829927 3.924340 2.666271 2.316054 29 O 7.144171 7.214255 6.227604 5.002929 4.386053 30 H 8.096467 8.137806 7.124639 5.930855 5.264170 31 H 11.388143 11.596267 10.621956 9.341211 8.667721 32 H 10.874819 11.292586 10.475544 9.144632 8.633028 33 H 11.016567 11.305265 10.350569 8.998067 8.337394 21 22 23 24 25 21 H 0.000000 22 C 2.733903 0.000000 23 H 3.167257 1.097919 0.000000 24 H 3.718309 1.096139 1.768132 0.000000 25 H 2.496621 1.095603 1.771645 1.773803 0.000000 26 H 4.284479 2.721194 3.139238 2.481855 3.710252 27 H 4.944960 4.683179 5.121376 4.764847 5.507277 28 H 4.472090 6.238027 6.891835 6.787245 6.394078 29 O 6.596234 8.577919 9.253846 9.121513 8.621371 30 H 7.430065 9.474189 10.165046 10.017166 9.466773 31 H 10.968942 12.993771 13.637699 13.513921 13.055707 32 H 10.987584 12.745891 13.378673 13.178970 12.949093 33 H 10.763421 12.758304 13.289410 13.322455 12.931140 26 27 28 29 30 26 H 0.000000 27 H 2.485258 0.000000 28 H 5.729532 4.254279 0.000000 29 O 8.087498 6.402781 2.415546 0.000000 30 H 9.035020 7.347462 3.372546 0.971444 0.000000 31 H 12.266085 10.247602 6.766701 4.435263 3.631946 32 H 11.660124 9.460782 6.572463 4.542191 4.008303 33 H 11.887835 9.730525 6.585127 4.551547 4.020036 31 32 33 31 H 0.000000 32 H 1.787528 0.000000 33 H 1.787161 1.789322 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 5.921801 -0.952745 -0.186189 2 8 0 4.538636 -1.232886 -0.215855 3 6 0 3.683992 -0.178199 -0.038594 4 6 0 2.326288 -0.544865 -0.095002 5 6 0 1.333844 0.420128 0.064550 6 6 0 1.711398 1.755496 0.284695 7 6 0 3.044822 2.110467 0.338467 8 6 0 4.045468 1.140731 0.175144 9 1 0 5.090402 1.427084 0.219198 10 1 0 3.329865 3.143315 0.509119 11 1 0 0.922646 2.489685 0.407163 12 6 0 -0.079024 0.023409 -0.004823 13 7 0 -1.015768 0.881651 0.110383 14 6 0 -2.349940 0.430678 0.077727 15 6 0 -3.293379 1.227391 -0.579380 16 6 0 -4.620347 0.830806 -0.650581 17 6 0 -5.057188 -0.350160 -0.040349 18 6 0 -4.116604 -1.122428 0.640955 19 6 0 -2.778945 -0.744086 0.702912 20 1 0 -2.067936 -1.344580 1.264440 21 1 0 -4.436514 -2.033652 1.139862 22 6 0 -6.509597 -0.750515 -0.097117 23 1 0 -7.071262 -0.321315 0.742969 24 1 0 -6.982321 -0.398321 -1.021245 25 1 0 -6.621680 -1.839434 -0.051963 26 1 0 -5.337734 1.453599 -1.180407 27 1 0 -2.955869 2.149426 -1.042380 28 1 0 -0.278824 -1.041096 -0.174686 29 8 0 1.995867 -1.842771 -0.308702 30 1 0 2.825388 -2.339675 -0.401888 31 1 0 6.430565 -1.903106 -0.345815 32 1 0 6.195736 -0.248635 -0.980510 33 1 0 6.216343 -0.536233 0.785428 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4369798 0.1490483 0.1376374 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1176.8664505481 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 300 RedAO= T EigKep= 3.49D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -785.475661891 A.U. after 16 cycles NFock= 16 Conv=0.97D-08 -V/T= 2.0085 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.68840 -19.66978 -14.75045 -10.61505 -10.61375 Alpha occ. eigenvalues -- -10.61350 -10.58720 -10.56881 -10.55833 -10.55288 Alpha occ. eigenvalues -- -10.54768 -10.54761 -10.54413 -10.54082 -10.53987 Alpha occ. eigenvalues -- -10.53900 -10.53673 -10.53664 -1.21322 -1.17768 Alpha occ. eigenvalues -- -1.03550 -0.95904 -0.94250 -0.87232 -0.85349 Alpha occ. eigenvalues -- -0.84165 -0.83109 -0.79788 -0.77187 -0.72207 Alpha occ. eigenvalues -- -0.69762 -0.68551 -0.66238 -0.63772 -0.62898 Alpha occ. eigenvalues -- -0.59099 -0.58980 -0.56411 -0.55702 -0.53349 Alpha occ. eigenvalues -- -0.52674 -0.52214 -0.50991 -0.50227 -0.49601 Alpha occ. eigenvalues -- -0.48383 -0.47763 -0.47426 -0.46687 -0.44954 Alpha occ. eigenvalues -- -0.44751 -0.43090 -0.42339 -0.41400 -0.40850 Alpha occ. eigenvalues -- -0.40347 -0.40044 -0.38849 -0.37310 -0.32715 Alpha occ. eigenvalues -- -0.29512 -0.29291 -0.26604 -0.25260 Alpha virt. eigenvalues -- -0.01327 0.04400 0.05116 0.05805 0.10910 Alpha virt. eigenvalues -- 0.11684 0.13428 0.15032 0.16718 0.17516 Alpha virt. eigenvalues -- 0.18127 0.19081 0.19365 0.20356 0.20485 Alpha virt. eigenvalues -- 0.21459 0.22586 0.22893 0.23231 0.24225 Alpha virt. eigenvalues -- 0.24497 0.25775 0.26372 0.26785 0.28231 Alpha virt. eigenvalues -- 0.30814 0.31098 0.33440 0.36186 0.36357 Alpha virt. eigenvalues -- 0.38113 0.38871 0.39886 0.40999 0.42861 Alpha virt. eigenvalues -- 0.43747 0.50230 0.53646 0.54695 0.55237 Alpha virt. eigenvalues -- 0.55458 0.56331 0.56654 0.57185 0.58101 Alpha virt. eigenvalues -- 0.58979 0.59549 0.60386 0.61808 0.62033 Alpha virt. eigenvalues -- 0.63690 0.64033 0.64832 0.65581 0.65697 Alpha virt. eigenvalues -- 0.66023 0.66456 0.66758 0.68037 0.68639 Alpha virt. eigenvalues -- 0.69278 0.70044 0.71230 0.72462 0.72686 Alpha virt. eigenvalues -- 0.73244 0.75532 0.76645 0.78094 0.79099 Alpha virt. eigenvalues -- 0.79652 0.81044 0.81696 0.84425 0.85214 Alpha virt. eigenvalues -- 0.87463 0.88059 0.88626 0.90130 0.90802 Alpha virt. eigenvalues -- 0.91545 0.91802 0.92091 0.93174 0.93553 Alpha virt. eigenvalues -- 0.94276 0.95605 0.96637 0.97434 0.98123 Alpha virt. eigenvalues -- 0.98186 0.99200 1.00039 1.01279 1.02325 Alpha virt. eigenvalues -- 1.03425 1.04505 1.06164 1.06793 1.07091 Alpha virt. eigenvalues -- 1.09539 1.10643 1.11691 1.12980 1.13951 Alpha virt. eigenvalues -- 1.16061 1.17329 1.19102 1.19738 1.23348 Alpha virt. eigenvalues -- 1.24608 1.25714 1.28366 1.28552 1.30223 Alpha virt. eigenvalues -- 1.32460 1.34205 1.37037 1.37503 1.38319 Alpha virt. eigenvalues -- 1.41550 1.43548 1.45380 1.46039 1.46331 Alpha virt. eigenvalues -- 1.48920 1.49389 1.50997 1.51987 1.52160 Alpha virt. eigenvalues -- 1.52445 1.53875 1.55887 1.55992 1.57660 Alpha virt. eigenvalues -- 1.58403 1.67138 1.70357 1.72472 1.77672 Alpha virt. eigenvalues -- 1.79577 1.80225 1.82294 1.83331 1.85493 Alpha virt. eigenvalues -- 1.86404 1.87110 1.88846 1.89771 1.90341 Alpha virt. eigenvalues -- 1.93647 1.94927 1.96298 1.97197 1.97818 Alpha virt. eigenvalues -- 1.99044 2.01113 2.01821 2.02838 2.05245 Alpha virt. eigenvalues -- 2.06394 2.07061 2.09710 2.11768 2.12856 Alpha virt. eigenvalues -- 2.15357 2.15660 2.16887 2.19199 2.19731 Alpha virt. eigenvalues -- 2.21259 2.24059 2.26813 2.27531 2.27692 Alpha virt. eigenvalues -- 2.28407 2.29841 2.30655 2.33722 2.35528 Alpha virt. eigenvalues -- 2.36093 2.36276 2.37858 2.39354 2.40175 Alpha virt. eigenvalues -- 2.41245 2.43757 2.47996 2.50167 2.51396 Alpha virt. eigenvalues -- 2.52382 2.53792 2.59165 2.63762 2.64542 Alpha virt. eigenvalues -- 2.65649 2.67296 2.68593 2.69358 2.70901 Alpha virt. eigenvalues -- 2.72417 2.73400 2.78740 2.80662 2.82302 Alpha virt. eigenvalues -- 2.84767 2.86441 2.87925 2.89111 2.94259 Alpha virt. eigenvalues -- 2.97759 3.01637 3.06914 3.13766 3.22495 Alpha virt. eigenvalues -- 3.30960 3.45186 3.47091 3.99130 4.09395 Alpha virt. eigenvalues -- 4.12214 4.13279 4.15165 4.16073 4.18904 Alpha virt. eigenvalues -- 4.23381 4.24241 4.28474 4.30847 4.36677 Alpha virt. eigenvalues -- 4.37534 4.44727 4.49620 4.60161 4.76810 Alpha virt. eigenvalues -- 5.00258 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.908690 0.228912 -0.046699 0.004273 -0.000084 0.000003 2 O 0.228912 8.332241 0.234992 -0.051729 0.003123 0.000295 3 C -0.046699 0.234992 4.763692 0.437402 -0.044811 -0.051347 4 C 0.004273 -0.051729 0.437402 4.718006 0.539477 -0.044340 5 C -0.000084 0.003123 -0.044811 0.539477 4.912518 0.534153 6 C 0.000003 0.000295 -0.051347 -0.044340 0.534153 4.966406 7 C 0.000096 0.003447 -0.000638 -0.047747 -0.022647 0.533492 8 C -0.004553 -0.070991 0.493256 -0.036301 -0.038772 -0.037862 9 H 0.005764 -0.006575 -0.040836 0.002280 0.000769 0.003456 10 H -0.000008 -0.000043 0.002654 0.001001 0.002671 -0.032345 11 H 0.000000 0.000002 0.000217 0.005508 -0.032850 0.364166 12 C 0.000003 -0.000068 0.011107 -0.041176 0.305681 -0.061394 13 N 0.000000 0.000000 -0.000180 0.003052 -0.065959 -0.001544 14 C 0.000000 0.000000 0.000003 -0.000149 0.005969 0.000403 15 C 0.000000 0.000000 0.000000 0.000005 -0.000403 -0.000002 16 C 0.000000 0.000000 0.000000 0.000000 0.000002 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000004 -0.000001 19 C 0.000000 0.000000 0.000000 -0.000021 0.000307 0.000041 20 H 0.000000 0.000000 0.000000 0.000002 -0.000338 0.000011 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 -0.000077 0.000010 28 H 0.000000 0.000004 0.000366 -0.008000 -0.064080 0.006959 29 O 0.000224 -0.011860 -0.080108 0.311132 -0.070503 0.004104 30 H -0.001073 0.025883 -0.015233 -0.033354 0.005421 -0.000058 31 H 0.391456 -0.032320 0.003163 0.000049 0.000004 0.000000 32 H 0.376511 -0.037150 -0.003799 -0.000225 -0.000005 -0.000007 33 H 0.376506 -0.037115 -0.003898 -0.000252 -0.000003 -0.000008 7 8 9 10 11 12 1 C 0.000096 -0.004553 0.005764 -0.000008 0.000000 0.000003 2 O 0.003447 -0.070991 -0.006575 -0.000043 0.000002 -0.000068 3 C -0.000638 0.493256 -0.040836 0.002654 0.000217 0.011107 4 C -0.047747 -0.036301 0.002280 0.001001 0.005508 -0.041176 5 C -0.022647 -0.038772 0.000769 0.002671 -0.032850 0.305681 6 C 0.533492 -0.037862 0.003456 -0.032345 0.364166 -0.061394 7 C 4.912755 0.493956 -0.030409 0.368417 -0.040971 0.007745 8 C 0.493956 5.073907 0.363000 -0.036398 0.004297 -0.000351 9 H -0.030409 0.363000 0.538065 -0.004171 -0.000141 0.000012 10 H 0.368417 -0.036398 -0.004171 0.536765 -0.003690 -0.000164 11 H -0.040971 0.004297 -0.000141 -0.003690 0.507516 -0.013278 12 C 0.007745 -0.000351 0.000012 -0.000164 -0.013278 4.898551 13 N 0.000560 0.000012 0.000000 0.000002 0.015427 0.534217 14 C -0.000007 0.000000 0.000000 0.000000 -0.000033 -0.060142 15 C 0.000000 0.000000 0.000000 0.000000 -0.000036 0.001810 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000172 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000016 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000287 19 C 0.000000 0.000000 0.000000 0.000000 0.000029 -0.009139 20 H 0.000000 0.000000 0.000000 0.000000 0.000002 0.004235 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000004 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 27 H 0.000000 0.000000 0.000000 0.000000 0.000074 0.000489 28 H -0.000043 -0.000048 0.000000 0.000002 0.000345 0.363501 29 O -0.000254 0.005211 -0.000043 0.000001 -0.000043 -0.003440 30 H -0.000105 0.001333 -0.000013 0.000000 0.000005 -0.000199 31 H 0.000001 0.000197 0.000008 0.000000 0.000000 0.000000 32 H -0.000103 0.004278 0.000769 0.000002 0.000000 0.000000 33 H -0.000096 0.004171 0.000797 0.000002 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 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 -0.000180 0.000003 0.000000 0.000000 0.000000 0.000000 4 C 0.003052 -0.000149 0.000005 0.000000 0.000000 0.000000 5 C -0.065959 0.005969 -0.000403 0.000002 0.000000 0.000004 6 C -0.001544 0.000403 -0.000002 0.000000 0.000000 -0.000001 7 C 0.000560 -0.000007 0.000000 0.000000 0.000000 0.000000 8 C 0.000012 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.015427 -0.000033 -0.000036 0.000000 0.000000 0.000000 12 C 0.534217 -0.060142 0.001810 -0.000172 0.000016 0.000287 13 N 6.902095 0.301710 -0.068075 0.004789 0.000340 0.006138 14 C 0.301710 4.590249 0.553225 -0.022763 -0.027927 -0.017022 15 C -0.068075 0.553225 4.970806 0.517934 -0.036956 -0.045262 16 C 0.004789 -0.022763 0.517934 4.953950 0.565141 -0.028756 17 C 0.000340 -0.027927 -0.036956 0.565141 4.663712 0.574299 18 C 0.006138 -0.017022 -0.045262 -0.028756 0.574299 4.961477 19 C -0.072193 0.526464 -0.060681 -0.049186 -0.035319 0.492232 20 H -0.008430 -0.039854 0.005004 0.000523 0.003115 -0.034500 21 H -0.000111 0.002725 0.000655 0.005139 -0.042185 0.361885 22 C 0.000001 0.000427 0.005997 -0.061519 0.347589 -0.060662 23 H 0.000000 0.000049 -0.000153 -0.001880 -0.028499 -0.001852 24 H 0.000000 -0.000005 0.000220 -0.003016 -0.032269 0.002791 25 H 0.000000 0.000004 -0.000148 0.002987 -0.032514 -0.002724 26 H -0.000107 0.003182 -0.036104 0.363995 -0.043454 0.005350 27 H -0.001061 -0.036423 0.356645 -0.037796 0.003639 0.000201 28 H -0.067051 -0.008836 0.000852 -0.000007 -0.000018 -0.000611 29 O 0.000186 0.000012 0.000000 0.000000 0.000000 0.000000 30 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C -0.000021 0.000002 0.000000 0.000000 0.000000 0.000000 5 C 0.000307 -0.000338 0.000000 0.000000 0.000000 0.000000 6 C 0.000041 0.000011 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000029 0.000002 0.000000 0.000000 0.000000 0.000000 12 C -0.009139 0.004235 -0.000004 0.000000 0.000000 0.000000 13 N -0.072193 -0.008430 -0.000111 0.000001 0.000000 0.000000 14 C 0.526464 -0.039854 0.002725 0.000427 0.000049 -0.000005 15 C -0.060681 0.005004 0.000655 0.005997 -0.000153 0.000220 16 C -0.049186 0.000523 0.005139 -0.061519 -0.001880 -0.003016 17 C -0.035319 0.003115 -0.042185 0.347589 -0.028499 -0.032269 18 C 0.492232 -0.034500 0.361885 -0.060662 -0.001852 0.002791 19 C 5.032917 0.359092 -0.034700 0.006422 -0.000186 -0.000128 20 H 0.359092 0.546754 -0.004377 -0.000157 0.000001 0.000002 21 H -0.034700 -0.004377 0.560113 -0.007216 0.000428 0.000028 22 C 0.006422 -0.000157 -0.007216 5.200378 0.370600 0.375682 23 H -0.000186 0.000001 0.000428 0.370600 0.535848 -0.028347 24 H -0.000128 0.000002 0.000028 0.375682 -0.028347 0.535436 25 H 0.000198 -0.000004 0.004166 0.375153 -0.027727 -0.025259 26 H 0.000469 0.000017 -0.000170 -0.007374 0.000481 0.004072 27 H 0.006697 -0.000146 0.000018 -0.000149 0.000001 -0.000003 28 H 0.011313 0.004544 0.000025 0.000000 0.000000 0.000000 29 O -0.000008 -0.000003 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000000 0.000224 -0.001073 2 O 0.000000 0.000000 0.000000 0.000004 -0.011860 0.025883 3 C 0.000000 0.000000 0.000000 0.000366 -0.080108 -0.015233 4 C 0.000000 0.000000 0.000000 -0.008000 0.311132 -0.033354 5 C 0.000000 0.000000 -0.000077 -0.064080 -0.070503 0.005421 6 C 0.000000 0.000000 0.000010 0.006959 0.004104 -0.000058 7 C 0.000000 0.000000 0.000000 -0.000043 -0.000254 -0.000105 8 C 0.000000 0.000000 0.000000 -0.000048 0.005211 0.001333 9 H 0.000000 0.000000 0.000000 0.000000 -0.000043 -0.000013 10 H 0.000000 0.000000 0.000000 0.000002 0.000001 0.000000 11 H 0.000000 0.000000 0.000074 0.000345 -0.000043 0.000005 12 C 0.000000 0.000001 0.000489 0.363501 -0.003440 -0.000199 13 N 0.000000 -0.000107 -0.001061 -0.067051 0.000186 0.000002 14 C 0.000004 0.003182 -0.036423 -0.008836 0.000012 0.000000 15 C -0.000148 -0.036104 0.356645 0.000852 0.000000 0.000000 16 C 0.002987 0.363995 -0.037796 -0.000007 0.000000 0.000000 17 C -0.032514 -0.043454 0.003639 -0.000018 0.000000 0.000000 18 C -0.002724 0.005350 0.000201 -0.000611 0.000000 0.000000 19 C 0.000198 0.000469 0.006697 0.011313 -0.000008 0.000000 20 H -0.000004 0.000017 -0.000146 0.004544 -0.000003 0.000000 21 H 0.004166 -0.000170 0.000018 0.000025 0.000000 0.000000 22 C 0.375153 -0.007374 -0.000149 0.000000 0.000000 0.000000 23 H -0.027727 0.000481 0.000001 0.000000 0.000000 0.000000 24 H -0.025259 0.004072 -0.000003 0.000000 0.000000 0.000000 25 H 0.535810 0.000036 0.000002 0.000000 0.000000 0.000000 26 H 0.000036 0.560603 -0.004710 0.000000 0.000000 0.000000 27 H 0.000002 -0.004710 0.544682 0.000115 0.000000 0.000000 28 H 0.000000 0.000000 0.000115 0.579028 0.006096 -0.000117 29 O 0.000000 0.000000 0.000000 0.006096 8.268221 0.253606 30 H 0.000000 0.000000 0.000000 -0.000117 0.253606 0.309586 31 H 0.000000 0.000000 0.000000 0.000000 0.000008 -0.000120 32 H 0.000000 0.000000 0.000000 0.000000 -0.000018 0.000086 33 H 0.000000 0.000000 0.000000 0.000000 -0.000018 0.000091 31 32 33 1 C 0.391456 0.376511 0.376506 2 O -0.032320 -0.037150 -0.037115 3 C 0.003163 -0.003799 -0.003898 4 C 0.000049 -0.000225 -0.000252 5 C 0.000004 -0.000005 -0.000003 6 C 0.000000 -0.000007 -0.000008 7 C 0.000001 -0.000103 -0.000096 8 C 0.000197 0.004278 0.004171 9 H 0.000008 0.000769 0.000797 10 H 0.000000 0.000002 0.000002 11 H 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 13 N 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 29 O 0.000008 -0.000018 -0.000018 30 H -0.000120 0.000086 0.000091 31 H 0.501656 -0.027715 -0.027913 32 H -0.027715 0.561011 -0.045024 33 H -0.027913 -0.045024 0.561864 Mulliken charges: 1 1 C -0.240020 2 O -0.581048 3 C 0.340698 4 C 0.241109 5 C 0.030434 6 C -0.184591 7 C -0.177451 8 C -0.218343 9 H 0.167268 10 H 0.165301 11 H 0.193454 12 C 0.061873 13 N -0.483820 14 C 0.228739 15 C -0.165334 16 C -0.209367 17 C 0.121290 18 C -0.213277 19 C -0.174619 20 H 0.164506 21 H 0.153580 22 C -0.545170 23 H 0.181236 24 H 0.170795 25 H 0.170021 26 H 0.153714 27 H 0.167792 28 H 0.175664 29 O -0.682505 30 H 0.454258 31 H 0.191526 32 H 0.171390 33 H 0.170896 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.293792 2 O -0.581048 3 C 0.340698 4 C 0.241109 5 C 0.030434 6 C 0.008863 7 C -0.012151 8 C -0.051075 12 C 0.237537 13 N -0.483820 14 C 0.228739 15 C 0.002458 16 C -0.055654 17 C 0.121290 18 C -0.059697 19 C -0.010112 22 C -0.023118 29 O -0.228246 Electronic spatial extent (au): = 7572.7198 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.5116 Y= -1.1178 Z= -0.1592 Tot= 3.6887 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.6197 YY= -99.2383 ZZ= -107.6530 XY= -0.8538 XZ= 0.4207 YZ= -2.0030 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 23.2173 YY= -7.4013 ZZ= -15.8160 XY= -0.8538 XZ= 0.4207 YZ= -2.0030 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 154.5738 YYY= -15.2158 ZZZ= -4.0410 XYY= 23.2439 XXY= -27.2381 XXZ= -12.0104 XZZ= 7.0567 YZZ= -7.6494 YYZ= -0.3324 XYZ= 16.1421 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7512.8461 YYYY= -860.7294 ZZZZ= -218.2766 XXXY= -142.6939 XXXZ= 7.2514 YYYX= -52.5210 YYYZ= 7.0543 ZZZX= -10.0307 ZZZY= -1.7554 XXYY= -1551.3300 XXZZ= -1576.6384 YYZZ= -192.6398 XXYZ= -25.3410 YYXZ= -1.3914 ZZXY= -26.7640 N-N= 1.176866450548D+03 E-N=-4.179905622515D+03 KE= 7.788362117464D+02 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000370439 -0.000759626 -0.000180636 2 8 0.000110085 -0.000005685 -0.000008991 3 6 -0.000069624 0.000097550 -0.000032103 4 6 -0.000134693 0.000103346 0.000062813 5 6 0.000093523 -0.000096067 -0.000058188 6 6 -0.000129655 0.000108851 0.000036995 7 6 -0.000000794 -0.000004082 -0.000041109 8 6 0.000091534 -0.000180669 -0.000015244 9 1 -0.000028656 0.000066757 0.000031992 10 1 -0.000134266 0.000040534 0.000040714 11 1 -0.000005820 -0.000028395 0.000005696 12 6 -0.000008572 -0.000014718 -0.000008731 13 7 -0.000086357 0.000041248 -0.000028360 14 6 0.000453325 0.000265527 -0.000130967 15 6 0.000165042 -0.000069614 -0.000640513 16 6 -0.000192854 -0.000450659 0.000385846 17 6 0.001173456 0.002072361 0.000170115 18 6 0.000006009 -0.000154052 -0.000535042 19 6 -0.000487138 -0.000850969 0.000547635 20 1 0.000205636 0.000333336 0.000191138 21 1 -0.000440797 -0.000122606 0.000163311 22 6 -0.000377102 -0.000277973 0.001115227 23 1 -0.001004082 0.000700070 -0.000297770 24 1 -0.000431012 -0.001388800 -0.000813236 25 1 0.001364694 -0.000105392 -0.000041460 26 1 -0.000303119 0.000019290 -0.000064097 27 1 -0.000005659 0.000030530 0.000001551 28 1 -0.000004379 -0.000001177 -0.000016684 29 8 0.000164844 -0.000049318 -0.000049447 30 1 0.000023959 -0.000005983 -0.000005202 31 1 0.000028675 0.000058167 -0.000023536 32 1 -0.000069729 0.000100455 0.000001848 33 1 -0.000336913 0.000527762 0.000236435 ------------------------------------------------------------------- Cartesian Forces: Max 0.002072361 RMS 0.000427139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001654840 RMS 0.000276837 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00665 0.01174 0.01529 0.01539 0.01577 Eigenvalues --- 0.01809 0.01951 0.02020 0.02077 0.02081 Eigenvalues --- 0.02102 0.02115 0.02135 0.02142 0.02147 Eigenvalues --- 0.02155 0.02169 0.02174 0.02182 0.02186 Eigenvalues --- 0.02186 0.02207 0.02220 0.02252 0.02271 Eigenvalues --- 0.03336 0.07127 0.07165 0.10199 0.10674 Eigenvalues --- 0.15991 0.15997 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21997 0.22000 0.22083 0.22958 0.23472 Eigenvalues --- 0.23993 0.24912 0.24982 0.24992 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.31588 Eigenvalues --- 0.33913 0.33972 0.34091 0.34101 0.34113 Eigenvalues --- 0.34173 0.34844 0.35072 0.35161 0.35169 Eigenvalues --- 0.35331 0.35401 0.35455 0.35473 0.35842 Eigenvalues --- 0.41714 0.41941 0.42141 0.42353 0.43757 Eigenvalues --- 0.44207 0.44775 0.45831 0.46104 0.46147 Eigenvalues --- 0.46596 0.47269 0.47566 0.48394 0.51166 Eigenvalues --- 0.53083 0.53713 0.74429 RFO step: Lambda=-5.72049892D-05 EMin= 6.64795212D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00406911 RMS(Int)= 0.00001460 Iteration 2 RMS(Cart)= 0.00002392 RMS(Int)= 0.00000478 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000478 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66746 -0.00003 0.00000 -0.00007 -0.00007 2.66740 R2 2.05929 -0.00002 0.00000 -0.00007 -0.00007 2.05922 R3 2.07161 0.00006 0.00000 0.00017 0.00017 2.07177 R4 2.07378 -0.00067 0.00000 -0.00198 -0.00198 2.07179 R5 2.58706 -0.00011 0.00000 -0.00022 -0.00022 2.58685 R6 2.65974 0.00001 0.00000 0.00003 0.00003 2.65977 R7 2.61570 -0.00005 0.00000 -0.00010 -0.00010 2.61560 R8 2.63318 -0.00004 0.00000 -0.00007 -0.00007 2.63310 R9 2.56294 -0.00020 0.00000 -0.00037 -0.00037 2.56257 R10 2.65520 -0.00015 0.00000 -0.00035 -0.00035 2.65485 R11 2.77629 0.00000 0.00000 0.00001 0.00001 2.77629 R12 2.60954 -0.00002 0.00000 -0.00004 -0.00004 2.60950 R13 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 R14 2.65125 -0.00011 0.00000 -0.00025 -0.00025 2.65100 R15 2.05029 -0.00014 0.00000 -0.00039 -0.00039 2.04990 R16 2.04913 -0.00003 0.00000 -0.00010 -0.00010 2.04904 R17 2.41067 0.00003 0.00000 0.00004 0.00004 2.41071 R18 2.07177 0.00000 0.00000 -0.00001 -0.00001 2.07176 R19 2.66207 0.00004 0.00000 0.00010 0.00010 2.66217 R20 2.64333 -0.00003 0.00000 -0.00004 -0.00005 2.64329 R21 2.64222 0.00053 0.00000 0.00115 0.00115 2.64337 R22 2.62066 0.00058 0.00000 0.00125 0.00125 2.62190 R23 2.05140 0.00001 0.00000 0.00003 0.00003 2.05143 R24 2.64419 -0.00039 0.00000 -0.00086 -0.00086 2.64334 R25 2.05558 -0.00021 0.00000 -0.00060 -0.00060 2.05498 R26 2.63566 0.00045 0.00000 0.00093 0.00093 2.63659 R27 2.84904 -0.00001 0.00000 -0.00003 -0.00003 2.84901 R28 2.62958 -0.00047 0.00000 -0.00104 -0.00104 2.62854 R29 2.05414 0.00045 0.00000 0.00127 0.00127 2.05541 R30 2.05402 -0.00042 0.00000 -0.00120 -0.00120 2.05282 R31 2.07477 -0.00121 0.00000 -0.00356 -0.00356 2.07121 R32 2.07140 -0.00165 0.00000 -0.00485 -0.00485 2.06655 R33 2.07039 -0.00126 0.00000 -0.00370 -0.00370 2.06669 R34 1.83576 -0.00001 0.00000 -0.00002 -0.00002 1.83574 A1 1.85597 0.00002 0.00000 0.00002 0.00002 1.85599 A2 1.93596 -0.00005 0.00000 -0.00036 -0.00036 1.93560 A3 1.93578 0.00005 0.00000 0.00045 0.00045 1.93623 A4 1.91489 -0.00010 0.00000 -0.00089 -0.00089 1.91400 A5 1.91282 0.00000 0.00000 0.00009 0.00009 1.91291 A6 1.90783 0.00007 0.00000 0.00064 0.00064 1.90847 A7 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 A8 1.97829 0.00005 0.00000 0.00017 0.00017 1.97846 A9 2.20316 -0.00004 0.00000 -0.00018 -0.00018 2.20298 A10 2.10173 0.00000 0.00000 0.00002 0.00002 2.10175 A11 2.09676 0.00000 0.00000 0.00003 0.00003 2.09679 A12 2.08362 0.00002 0.00000 0.00006 0.00006 2.08368 A13 2.10281 -0.00002 0.00000 -0.00009 -0.00009 2.10272 A14 2.07686 -0.00002 0.00000 -0.00007 -0.00007 2.07679 A15 2.08580 0.00004 0.00000 0.00015 0.00015 2.08595 A16 2.12052 -0.00002 0.00000 -0.00008 -0.00008 2.12044 A17 2.10583 0.00001 0.00000 0.00004 0.00004 2.10587 A18 2.05518 -0.00002 0.00000 -0.00007 -0.00007 2.05511 A19 2.12217 0.00000 0.00000 0.00003 0.00003 2.12221 A20 2.10191 0.00004 0.00000 0.00014 0.00014 2.10205 A21 2.09962 0.00000 0.00000 0.00007 0.00007 2.09969 A22 2.08165 -0.00004 0.00000 -0.00021 -0.00021 2.08144 A23 2.08327 -0.00003 0.00000 -0.00014 -0.00014 2.08313 A24 2.10547 -0.00001 0.00000 -0.00008 -0.00008 2.10539 A25 2.09444 0.00004 0.00000 0.00023 0.00023 2.09467 A26 2.11794 -0.00005 0.00000 -0.00023 -0.00023 2.11771 A27 2.03172 0.00001 0.00000 -0.00001 -0.00001 2.03170 A28 2.13343 0.00004 0.00000 0.00021 0.00021 2.13364 A29 2.06916 0.00013 0.00000 0.00051 0.00051 2.06967 A30 2.05707 0.00001 0.00000 0.00003 0.00003 2.05709 A31 2.15220 0.00000 0.00000 0.00002 0.00002 2.15222 A32 2.07334 -0.00001 0.00000 0.00006 0.00005 2.07339 A33 2.10204 -0.00011 0.00000 -0.00038 -0.00038 2.10166 A34 2.06512 0.00006 0.00000 0.00024 0.00024 2.06536 A35 2.11589 0.00005 0.00000 0.00012 0.00012 2.11601 A36 2.11496 0.00003 0.00000 0.00022 0.00022 2.11518 A37 2.08556 0.00006 0.00000 0.00040 0.00039 2.08596 A38 2.08260 -0.00009 0.00000 -0.00059 -0.00059 2.08201 A39 2.05988 0.00002 0.00000 -0.00005 -0.00005 2.05983 A40 2.10419 0.00119 0.00000 0.00473 0.00471 2.10891 A41 2.11886 -0.00122 0.00000 -0.00490 -0.00492 2.11394 A42 2.11705 0.00008 0.00000 0.00024 0.00024 2.11729 A43 2.08276 -0.00001 0.00000 0.00006 0.00006 2.08282 A44 2.08335 -0.00007 0.00000 -0.00029 -0.00029 2.08305 A45 2.09842 -0.00001 0.00000 -0.00007 -0.00007 2.09835 A46 2.08802 -0.00003 0.00000 -0.00014 -0.00014 2.08787 A47 2.09626 0.00004 0.00000 0.00034 0.00033 2.09659 A48 1.93929 0.00025 0.00000 0.00120 0.00120 1.94049 A49 1.94108 -0.00035 0.00000 -0.00169 -0.00169 1.93940 A50 1.94006 0.00046 0.00000 0.00272 0.00272 1.94279 A51 1.87430 0.00009 0.00000 0.00082 0.00082 1.87512 A52 1.88038 -0.00052 0.00000 -0.00416 -0.00416 1.87623 A53 1.88596 0.00005 0.00000 0.00096 0.00096 1.88692 A54 1.87191 -0.00004 0.00000 -0.00026 -0.00026 1.87165 D1 -3.13902 0.00006 0.00000 0.00067 0.00067 -3.13835 D2 -1.05793 -0.00007 0.00000 -0.00058 -0.00058 -1.05851 D3 1.06567 0.00002 0.00000 0.00029 0.00029 1.06597 D4 3.13190 0.00001 0.00000 0.00032 0.00032 3.13223 D5 -0.00667 -0.00001 0.00000 -0.00067 -0.00067 -0.00733 D6 -3.13889 -0.00002 0.00000 -0.00090 -0.00090 -3.13979 D7 0.00007 0.00000 0.00000 0.00020 0.00020 0.00027 D8 -0.00013 0.00000 0.00000 0.00003 0.00003 -0.00010 D9 3.13883 0.00002 0.00000 0.00113 0.00113 3.13996 D10 3.14091 0.00000 0.00000 -0.00019 -0.00019 3.14072 D11 -0.00319 0.00005 0.00000 0.00213 0.00213 -0.00106 D12 0.00253 -0.00003 0.00000 -0.00124 -0.00124 0.00129 D13 -3.14156 0.00002 0.00000 0.00107 0.00107 -3.14048 D14 -0.00290 0.00002 0.00000 0.00123 0.00123 -0.00167 D15 3.13526 0.00000 0.00000 -0.00033 -0.00033 3.13493 D16 3.14135 0.00000 0.00000 0.00012 0.00012 3.14148 D17 -0.00367 -0.00003 0.00000 -0.00144 -0.00144 -0.00512 D18 -0.00891 -0.00002 0.00000 -0.00080 -0.00080 -0.00971 D19 3.13005 0.00001 0.00000 0.00030 0.00030 3.13034 D20 0.00357 -0.00003 0.00000 -0.00129 -0.00129 0.00227 D21 -3.14050 0.00000 0.00000 -0.00035 -0.00035 -3.14085 D22 -3.13452 0.00000 0.00000 0.00031 0.00031 -3.13422 D23 0.00460 0.00002 0.00000 0.00125 0.00125 0.00585 D24 -3.11752 0.00003 0.00000 0.00190 0.00190 -3.11562 D25 0.00887 0.00000 0.00000 0.00003 0.00003 0.00889 D26 0.02055 0.00001 0.00000 0.00029 0.00029 0.02084 D27 -3.13625 -0.00003 0.00000 -0.00158 -0.00158 -3.13783 D28 -0.00119 0.00000 0.00000 0.00009 0.00008 -0.00110 D29 -3.14122 -0.00001 0.00000 -0.00025 -0.00025 -3.14147 D30 -3.14021 -0.00002 0.00000 -0.00090 -0.00090 -3.14111 D31 0.00294 -0.00003 0.00000 -0.00123 -0.00123 0.00171 D32 -0.00188 0.00003 0.00000 0.00119 0.00119 -0.00070 D33 -3.14100 -0.00002 0.00000 -0.00111 -0.00111 3.14108 D34 3.13817 0.00003 0.00000 0.00152 0.00152 3.13969 D35 -0.00094 -0.00002 0.00000 -0.00078 -0.00078 -0.00173 D36 -3.10653 -0.00006 0.00000 -0.00231 -0.00231 -3.10883 D37 0.05116 -0.00002 0.00000 -0.00032 -0.00032 0.05084 D38 -2.47990 0.00004 0.00000 0.00173 0.00173 -2.47818 D39 0.69860 -0.00003 0.00000 -0.00156 -0.00156 0.69704 D40 3.13502 -0.00006 0.00000 -0.00312 -0.00312 3.13190 D41 0.01081 -0.00003 0.00000 -0.00162 -0.00162 0.00919 D42 -0.04177 0.00001 0.00000 0.00001 0.00002 -0.04175 D43 3.11721 0.00004 0.00000 0.00152 0.00152 3.11873 D44 3.13024 0.00009 0.00000 0.00417 0.00417 3.13442 D45 0.02215 -0.00001 0.00000 -0.00017 -0.00017 0.02198 D46 0.02588 0.00002 0.00000 0.00085 0.00085 0.02674 D47 -3.08221 -0.00008 0.00000 -0.00349 -0.00349 -3.08570 D48 0.03080 0.00001 0.00000 -0.00005 -0.00005 0.03075 D49 -3.12295 0.00004 0.00000 0.00184 0.00183 -3.12112 D50 -3.12869 -0.00003 0.00000 -0.00160 -0.00160 -3.13028 D51 0.00074 0.00001 0.00000 0.00029 0.00029 0.00103 D52 -0.00315 -0.00004 0.00000 -0.00075 -0.00075 -0.00391 D53 3.11475 -0.00021 0.00000 -0.01085 -0.01087 3.10387 D54 -3.13261 -0.00008 0.00000 -0.00264 -0.00264 -3.13524 D55 -0.01470 -0.00025 0.00000 -0.01274 -0.01276 -0.02746 D56 -0.01289 0.00006 0.00000 0.00162 0.00162 -0.01127 D57 3.12021 0.00009 0.00000 0.00276 0.00277 3.12298 D58 -3.13058 0.00020 0.00000 0.01166 0.01164 -3.11895 D59 0.00251 0.00023 0.00000 0.01281 0.01279 0.01530 D60 -1.54629 0.00004 0.00000 0.00991 0.00991 -1.53638 D61 0.54067 0.00009 0.00000 0.01062 0.01062 0.55130 D62 2.64292 0.00023 0.00000 0.01254 0.01254 2.65546 D63 1.57080 -0.00012 0.00000 -0.00045 -0.00045 1.57034 D64 -2.62542 -0.00007 0.00000 0.00026 0.00026 -2.62517 D65 -0.52318 0.00007 0.00000 0.00218 0.00218 -0.52100 D66 0.00137 -0.00005 0.00000 -0.00169 -0.00170 -0.00033 D67 3.10930 0.00005 0.00000 0.00266 0.00266 3.11196 D68 -3.13173 -0.00008 0.00000 -0.00284 -0.00285 -3.13457 D69 -0.02379 0.00002 0.00000 0.00151 0.00151 -0.02228 Item Value Threshold Converged? Maximum Force 0.001655 0.000450 NO RMS Force 0.000277 0.000300 YES Maximum Displacement 0.021796 0.001800 NO RMS Displacement 0.004069 0.001200 NO Predicted change in Energy=-2.863889D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000645 0.001312 -0.000137 2 8 0 0.000398 0.000326 1.411387 3 6 0 1.218507 -0.000089 2.035965 4 6 0 1.125528 0.011032 3.440338 5 6 0 2.281706 0.014221 4.217991 6 6 0 3.532521 0.004137 3.578414 7 6 0 3.618594 -0.006050 2.200249 8 6 0 2.455754 -0.007821 1.415532 9 1 0 2.531324 -0.015361 0.333892 10 1 0 4.587422 -0.013923 1.712384 11 1 0 4.419076 0.006126 4.203056 12 6 0 2.168809 0.034383 5.682658 13 7 0 3.204006 0.066181 6.427473 14 6 0 3.029621 0.043574 7.825215 15 6 0 3.885206 0.830154 8.603557 16 6 0 3.753031 0.856639 9.984445 17 6 0 2.792219 0.075726 10.635317 18 6 0 1.963813 -0.730361 9.853898 19 6 0 2.074938 -0.751828 8.467545 20 1 0 1.438655 -1.407261 7.879660 21 1 0 1.220924 -1.359523 10.338987 22 6 0 2.687576 0.073964 12.139310 23 1 0 3.348574 -0.680312 12.581402 24 1 0 2.973137 1.044178 12.555292 25 1 0 1.668278 -0.149581 12.466598 26 1 0 4.413645 1.488073 10.573868 27 1 0 4.637478 1.427993 8.098445 28 1 0 1.152319 0.037388 6.093362 29 8 0 -0.097415 0.020395 4.026174 30 1 0 -0.757832 0.026586 3.313789 31 1 0 -1.044973 0.004897 -0.306895 32 1 0 0.502726 0.894305 -0.390560 33 1 0 0.495974 -0.894627 -0.392461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.411525 0.000000 3 C 2.372531 1.368900 0.000000 4 C 3.619713 2.320058 1.407491 0.000000 5 C 4.795416 3.616848 2.427311 1.393379 0.000000 6 C 5.027941 4.143901 2.780976 2.410961 1.404884 7 C 4.234538 3.703200 2.405711 2.784510 2.420530 8 C 2.834037 2.455374 1.384116 2.422746 2.807945 9 H 2.552682 2.750787 2.149598 3.409834 3.892225 10 H 4.896068 4.596911 3.384447 3.869258 3.405170 11 H 6.098311 5.226679 3.865225 3.380714 2.137437 12 C 6.082450 4.790295 3.768638 2.473254 1.469150 13 N 7.181915 5.952190 4.819953 3.639518 2.394817 14 C 8.391222 7.093324 6.066091 4.780563 3.684060 15 C 9.476304 8.216304 7.136796 5.911482 4.740268 16 C 10.700648 9.397492 8.386664 7.102406 6.010528 17 C 10.995968 9.637470 8.742493 7.385782 6.437894 18 C 10.074293 8.698557 7.887259 6.510464 5.693760 19 C 8.750517 7.393160 6.531754 5.172635 4.322996 20 H 8.132844 6.774101 6.014763 4.670888 4.017358 21 H 10.499450 9.112679 8.413575 7.034123 6.362313 22 C 12.433465 11.059597 10.209860 8.838330 7.931935 23 H 13.037192 11.680873 10.779896 9.432866 8.459742 24 H 12.944577 11.580735 10.715664 9.357534 8.429085 25 H 12.578683 11.181323 10.441397 9.043990 8.273007 26 H 11.553987 10.278191 9.236846 7.992536 6.864006 27 H 9.440481 8.261809 7.105100 6.003294 4.754612 28 H 6.201483 4.821741 4.058110 2.653291 2.189307 29 O 4.027550 2.616692 2.386002 1.356053 2.386850 30 H 3.399711 2.048105 2.353606 1.887670 3.171203 31 H 1.089693 2.011297 3.257662 4.330458 5.616180 32 H 1.096336 2.073294 2.683339 3.980431 5.017775 33 H 1.096346 2.073742 2.686913 3.988345 5.027038 6 7 8 9 10 6 C 0.000000 7 C 1.380888 0.000000 8 C 2.416119 1.402848 0.000000 9 H 3.395542 2.159985 1.084303 0.000000 10 H 2.143644 1.084759 2.152247 2.475436 0.000000 11 H 1.084509 2.156885 3.409563 4.305172 2.496435 12 C 2.507682 3.772358 4.276972 5.361268 4.649205 13 N 2.868607 4.248120 5.068029 6.131141 4.914502 14 C 4.276655 5.655934 6.435526 7.508109 6.308467 15 C 5.104777 6.463178 7.376533 8.422307 6.978097 16 C 6.466267 7.833008 8.709563 9.766582 8.359490 17 C 7.095988 8.475845 9.226301 10.305131 9.102172 18 C 6.510148 7.863922 8.483519 9.563671 8.583756 19 C 5.157483 6.497542 7.101370 8.179669 7.244949 20 H 4.987689 6.242695 6.691628 7.750480 7.063386 21 H 7.273816 8.591843 9.109334 10.179679 9.357470 22 C 8.602775 9.982892 10.726595 11.806790 10.598959 23 H 9.030842 10.406531 11.221677 12.292745 10.959671 24 H 9.054221 10.428159 11.201278 12.275196 11.013362 25 H 9.082888 10.450946 11.079995 12.164105 11.144189 26 H 7.205194 8.542951 9.483995 10.519533 8.989555 27 H 4.866105 6.154943 7.175152 8.173583 6.547015 28 H 3.462864 4.608766 4.856241 5.922494 5.567363 29 O 3.657485 4.140462 3.651701 4.532603 5.225180 30 H 4.298565 4.515987 3.732519 4.438479 5.580132 31 H 6.004089 5.294786 3.901539 3.633307 5.983454 32 H 5.071964 4.151093 2.808936 2.338276 4.683161 33 H 5.079001 4.154813 2.809982 2.333098 4.684651 11 12 13 14 15 11 H 0.000000 12 C 2.693274 0.000000 13 N 2.535357 1.275693 0.000000 14 C 3.879694 2.309032 1.408759 0.000000 15 C 4.508708 3.480075 2.404793 1.398767 0.000000 16 C 5.881449 4.657385 3.684874 2.417989 1.387452 17 C 6.635171 4.991911 4.227956 2.820296 2.427309 18 C 6.205058 4.245715 3.730006 2.418776 2.773141 19 C 4.924971 2.895260 2.470997 1.398811 2.407953 20 H 4.939433 2.727321 2.719622 2.153848 3.393474 21 H 7.052860 4.952056 4.611419 3.399871 3.860674 22 C 8.123228 6.477580 5.735141 4.327740 3.808896 23 H 8.474306 7.035290 6.200725 4.821521 4.288675 24 H 8.539797 6.992833 6.209665 4.835083 4.061266 25 H 8.710756 6.804867 6.235066 4.840765 4.560454 26 H 6.540906 5.574625 4.547263 3.399588 2.143416 27 H 4.152525 3.724581 2.588730 2.139269 1.085570 28 H 3.774379 1.096329 2.078913 2.554136 3.794499 29 O 4.519977 2.807118 4.082612 4.920529 6.121227 30 H 5.252770 3.765213 5.039122 5.890505 7.084149 31 H 7.084878 6.797353 7.962995 9.095879 10.216842 32 H 6.101473 6.356043 7.380263 8.637587 9.609341 33 H 6.109080 6.369341 7.400547 8.650421 9.766786 16 17 18 19 20 16 C 0.000000 17 C 1.398793 0.000000 18 C 2.395186 1.395223 0.000000 19 C 2.775635 2.428698 1.390965 0.000000 20 H 3.861567 3.409550 2.152115 1.086305 0.000000 21 H 3.383584 2.148655 1.087677 2.144978 2.469408 22 C 2.528086 1.507630 2.528613 3.813019 4.679578 23 H 3.044666 2.160642 3.059306 4.307097 5.126659 24 H 2.693076 2.157993 3.386038 4.554347 5.497792 25 H 3.394078 2.160463 2.692740 4.064542 4.761774 26 H 1.087446 2.151168 3.382527 3.863070 4.948968 27 H 2.160020 3.416039 3.858574 3.384444 4.280070 28 H 4.751358 4.829088 3.922957 2.666615 2.315138 29 O 7.143265 7.213447 6.226930 5.004121 4.387149 30 H 8.095339 8.136955 7.124138 5.932260 5.265705 31 H 11.386746 11.595735 10.622387 9.343301 8.670772 32 H 10.872288 11.290785 10.474886 9.145908 8.635376 33 H 11.016148 11.306025 10.352265 9.000735 8.341428 21 22 23 24 25 21 H 0.000000 22 C 2.728941 0.000000 23 H 3.164909 1.096037 0.000000 24 H 3.709452 1.093572 1.765078 0.000000 25 H 2.488134 1.093645 1.765857 1.770759 0.000000 26 H 4.284559 2.725734 3.141093 2.489608 3.715021 27 H 4.946020 4.686587 5.118899 4.772926 5.512318 28 H 4.470056 6.237935 6.887184 6.788633 6.396821 29 O 6.594984 8.577997 9.249745 9.122624 8.624809 30 H 7.429009 9.474328 10.161247 10.018033 9.470531 31 H 10.969537 12.994026 13.633818 13.515220 13.059392 32 H 10.987208 12.745359 13.373485 13.180306 12.952017 33 H 10.765949 12.758784 13.285495 13.324399 12.933862 26 27 28 29 30 26 H 0.000000 27 H 2.486248 0.000000 28 H 5.728496 4.254465 0.000000 29 O 8.085546 6.401870 2.415656 0.000000 30 H 9.032656 7.346172 3.372658 0.971432 0.000000 31 H 12.263251 10.245252 6.767011 4.435492 3.632117 32 H 11.656181 9.457495 6.572483 4.542183 4.008010 33 H 11.886370 9.728417 6.585236 4.551231 4.019571 31 32 33 31 H 0.000000 32 H 1.787014 0.000000 33 H 1.786332 1.788946 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 5.921702 -0.952314 -0.188422 2 8 0 4.538613 -1.232776 -0.216845 3 6 0 3.683941 -0.178316 -0.039253 4 6 0 2.326201 -0.545170 -0.093961 5 6 0 1.333827 0.419568 0.067220 6 6 0 1.711486 1.754976 0.285759 7 6 0 3.044911 2.110094 0.337921 8 6 0 4.045518 1.140536 0.174447 9 1 0 5.090442 1.427073 0.216188 10 1 0 3.330057 3.142941 0.507097 11 1 0 0.922772 2.489040 0.409214 12 6 0 -0.079125 0.022903 -0.000779 13 7 0 -1.015531 0.881609 0.113945 14 6 0 -2.350190 0.432017 0.079972 15 6 0 -3.291862 1.228902 -0.579404 16 6 0 -4.618948 0.831204 -0.654914 17 6 0 -5.056859 -0.350170 -0.047288 18 6 0 -4.117374 -1.123216 0.635659 19 6 0 -2.780794 -0.744009 0.703042 20 1 0 -2.070861 -1.345916 1.263185 21 1 0 -4.437894 -2.037025 1.130899 22 6 0 -6.509753 -0.750097 -0.093166 23 1 0 -7.066446 -0.316854 0.745697 24 1 0 -6.984790 -0.403925 -1.015341 25 1 0 -6.624985 -1.836273 -0.038352 26 1 0 -5.334975 1.452574 -1.187591 27 1 0 -2.953252 2.150839 -1.041830 28 1 0 -0.279114 -1.041509 -0.170985 29 8 0 1.995658 -1.843063 -0.306318 30 1 0 2.825214 -2.339657 -0.400720 31 1 0 6.430549 -1.902460 -0.348826 32 1 0 6.194566 -0.248802 -0.983764 33 1 0 6.217192 -0.536044 0.781825 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4369115 0.1490545 0.1376406 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1176.9007776026 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 300 RedAO= T EigKep= 3.49D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/264039/Gau-23328.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000040 0.000012 0.000031 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -785.475692002 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0085 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038491 -0.000052223 -0.000020412 2 8 0.000012393 -0.000028076 0.000027325 3 6 -0.000041805 -0.000004650 0.000005292 4 6 -0.000031520 -0.000021022 0.000009128 5 6 0.000036304 -0.000023423 -0.000013788 6 6 -0.000003300 0.000003062 0.000014179 7 6 0.000001910 -0.000003366 -0.000009496 8 6 0.000042492 0.000014634 -0.000001405 9 1 -0.000006321 0.000007680 0.000000398 10 1 0.000006686 0.000012389 -0.000005690 11 1 0.000001665 0.000008045 -0.000005318 12 6 0.000022424 0.000099393 0.000051247 13 7 0.000015829 -0.000043529 0.000035579 14 6 0.000181587 0.000214292 -0.000003594 15 6 -0.000140379 -0.000090883 -0.000287399 16 6 -0.000232188 -0.000270315 0.000258574 17 6 0.000684307 0.000408871 0.000094593 18 6 -0.000175589 -0.000223215 -0.000338684 19 6 -0.000234733 -0.000107240 0.000291320 20 1 0.000021831 -0.000004810 -0.000054114 21 1 0.000003794 0.000044263 0.000008947 22 6 -0.000140734 0.000062898 -0.000058347 23 1 0.000053652 -0.000042184 -0.000088773 24 1 0.000006447 0.000082598 0.000095847 25 1 -0.000031687 -0.000089805 -0.000030864 26 1 -0.000012496 0.000063964 0.000002588 27 1 -0.000004852 0.000003532 0.000032831 28 1 -0.000000239 -0.000034958 -0.000000609 29 8 0.000012591 -0.000006341 -0.000026818 30 1 -0.000027899 -0.000013456 0.000008379 31 1 -0.000019466 0.000016752 -0.000009208 32 1 -0.000033077 0.000019807 -0.000007008 33 1 -0.000006119 -0.000002683 0.000025302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000684307 RMS 0.000122606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000374820 RMS 0.000064348 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.01D-05 DEPred=-2.86D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.51D-02 DXNew= 5.0454D-01 1.0520D-01 Trust test= 1.05D+00 RLast= 3.51D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00641 0.01174 0.01539 0.01550 0.01577 Eigenvalues --- 0.01808 0.01950 0.02038 0.02046 0.02078 Eigenvalues --- 0.02084 0.02102 0.02135 0.02142 0.02150 Eigenvalues --- 0.02165 0.02170 0.02177 0.02182 0.02186 Eigenvalues --- 0.02193 0.02218 0.02232 0.02255 0.02271 Eigenvalues --- 0.03340 0.07005 0.07154 0.10188 0.10662 Eigenvalues --- 0.15900 0.15995 0.15997 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16695 Eigenvalues --- 0.21925 0.22005 0.22085 0.22893 0.23220 Eigenvalues --- 0.23474 0.24021 0.24914 0.24988 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25024 0.31571 Eigenvalues --- 0.33908 0.33951 0.34091 0.34099 0.34149 Eigenvalues --- 0.34818 0.34928 0.35098 0.35165 0.35316 Eigenvalues --- 0.35390 0.35455 0.35473 0.35656 0.35862 Eigenvalues --- 0.41710 0.41941 0.42105 0.42621 0.43760 Eigenvalues --- 0.44239 0.44757 0.45776 0.46059 0.46123 Eigenvalues --- 0.46201 0.47298 0.47541 0.48407 0.51167 Eigenvalues --- 0.53084 0.53727 0.74440 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.32155546D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05351 -0.05351 Iteration 1 RMS(Cart)= 0.00255606 RMS(Int)= 0.00000368 Iteration 2 RMS(Cart)= 0.00000510 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66740 0.00002 0.00000 0.00004 0.00003 2.66743 R2 2.05922 0.00002 0.00000 0.00006 0.00005 2.05927 R3 2.07177 0.00001 0.00001 0.00004 0.00005 2.07182 R4 2.07179 -0.00002 -0.00011 -0.00007 -0.00018 2.07162 R5 2.58685 -0.00001 -0.00001 -0.00002 -0.00003 2.58681 R6 2.65977 -0.00001 0.00000 -0.00002 -0.00002 2.65975 R7 2.61560 0.00004 -0.00001 0.00009 0.00009 2.61569 R8 2.63310 0.00003 0.00000 0.00007 0.00006 2.63317 R9 2.56257 0.00000 -0.00002 0.00000 -0.00002 2.56255 R10 2.65485 0.00001 -0.00002 0.00001 -0.00001 2.65484 R11 2.77629 0.00001 0.00000 0.00004 0.00004 2.77634 R12 2.60950 0.00001 0.00000 0.00002 0.00001 2.60952 R13 2.04943 0.00000 0.00000 0.00000 0.00000 2.04942 R14 2.65100 0.00000 -0.00001 0.00000 -0.00002 2.65098 R15 2.04990 0.00001 -0.00002 0.00002 0.00000 2.04990 R16 2.04904 0.00000 -0.00001 0.00000 -0.00001 2.04903 R17 2.41071 -0.00005 0.00000 -0.00007 -0.00007 2.41065 R18 2.07176 0.00000 0.00000 0.00000 0.00000 2.07176 R19 2.66217 -0.00007 0.00001 -0.00016 -0.00015 2.66202 R20 2.64329 -0.00018 0.00000 -0.00041 -0.00041 2.64288 R21 2.64337 0.00016 0.00006 0.00039 0.00045 2.64382 R22 2.62190 0.00014 0.00007 0.00031 0.00037 2.62228 R23 2.05143 -0.00002 0.00000 -0.00006 -0.00006 2.05137 R24 2.64334 -0.00037 -0.00005 -0.00088 -0.00093 2.64240 R25 2.05498 0.00003 -0.00003 0.00008 0.00005 2.05502 R26 2.63659 0.00035 0.00005 0.00080 0.00085 2.63744 R27 2.84901 -0.00007 0.00000 -0.00024 -0.00024 2.84876 R28 2.62854 -0.00020 -0.00006 -0.00045 -0.00051 2.62803 R29 2.05541 -0.00002 0.00007 -0.00005 0.00002 2.05543 R30 2.05282 0.00002 -0.00006 0.00005 -0.00001 2.05280 R31 2.07121 0.00002 -0.00019 0.00004 -0.00015 2.07106 R32 2.06655 0.00011 -0.00026 0.00028 0.00002 2.06658 R33 2.06669 0.00004 -0.00020 0.00009 -0.00011 2.06658 R34 1.83574 0.00001 0.00000 0.00003 0.00002 1.83576 A1 1.85599 0.00000 0.00000 -0.00001 -0.00001 1.85598 A2 1.93560 0.00001 -0.00002 0.00003 0.00001 1.93561 A3 1.93623 -0.00002 0.00002 -0.00009 -0.00007 1.93616 A4 1.91400 -0.00003 -0.00005 -0.00032 -0.00037 1.91364 A5 1.91291 0.00002 0.00000 0.00014 0.00015 1.91306 A6 1.90847 0.00003 0.00003 0.00023 0.00027 1.90873 A7 2.04441 0.00002 0.00000 0.00010 0.00010 2.04451 A8 1.97846 -0.00002 0.00001 -0.00009 -0.00008 1.97838 A9 2.20298 0.00002 -0.00001 0.00009 0.00008 2.20305 A10 2.10175 0.00000 0.00000 0.00000 0.00000 2.10175 A11 2.09679 -0.00001 0.00000 -0.00005 -0.00004 2.09675 A12 2.08368 0.00000 0.00000 -0.00002 -0.00001 2.08366 A13 2.10272 0.00001 0.00000 0.00006 0.00006 2.10277 A14 2.07679 0.00001 0.00000 0.00004 0.00004 2.07682 A15 2.08595 -0.00001 0.00001 -0.00003 -0.00003 2.08593 A16 2.12044 0.00000 0.00000 -0.00001 -0.00001 2.12042 A17 2.10587 0.00000 0.00000 0.00000 0.00001 2.10588 A18 2.05511 0.00000 0.00000 0.00003 0.00003 2.05513 A19 2.12221 -0.00001 0.00000 -0.00003 -0.00003 2.12218 A20 2.10205 -0.00001 0.00001 -0.00004 -0.00003 2.10202 A21 2.09969 0.00000 0.00000 0.00002 0.00003 2.09972 A22 2.08144 0.00000 -0.00001 0.00001 0.00000 2.08144 A23 2.08313 0.00001 -0.00001 0.00004 0.00003 2.08316 A24 2.10539 -0.00001 0.00000 -0.00005 -0.00005 2.10534 A25 2.09467 0.00000 0.00001 0.00001 0.00002 2.09469 A26 2.11771 -0.00001 -0.00001 -0.00005 -0.00006 2.11764 A27 2.03170 0.00000 0.00000 0.00003 0.00003 2.03173 A28 2.13364 0.00001 0.00001 0.00006 0.00007 2.13371 A29 2.06967 -0.00001 0.00003 -0.00002 0.00000 2.06967 A30 2.05709 -0.00004 0.00000 -0.00020 -0.00020 2.05689 A31 2.15222 0.00001 0.00000 0.00003 0.00003 2.15225 A32 2.07339 0.00003 0.00000 0.00015 0.00015 2.07355 A33 2.10166 0.00004 -0.00002 0.00017 0.00015 2.10181 A34 2.06536 0.00001 0.00001 0.00010 0.00011 2.06547 A35 2.11601 -0.00005 0.00001 -0.00026 -0.00026 2.11575 A36 2.11518 -0.00002 0.00001 -0.00016 -0.00015 2.11503 A37 2.08596 0.00000 0.00002 0.00002 0.00004 2.08599 A38 2.08201 0.00002 -0.00003 0.00015 0.00012 2.08213 A39 2.05983 0.00002 0.00000 0.00008 0.00007 2.05990 A40 2.10891 0.00023 0.00025 0.00103 0.00128 2.11019 A41 2.11394 -0.00025 -0.00026 -0.00108 -0.00134 2.11260 A42 2.11729 0.00002 0.00001 0.00014 0.00016 2.11744 A43 2.08282 -0.00003 0.00000 -0.00023 -0.00022 2.08260 A44 2.08305 0.00001 -0.00002 0.00009 0.00007 2.08313 A45 2.09835 -0.00009 0.00000 -0.00035 -0.00036 2.09800 A46 2.08787 -0.00001 -0.00001 -0.00018 -0.00019 2.08768 A47 2.09659 0.00010 0.00002 0.00051 0.00053 2.09712 A48 1.94049 -0.00018 0.00006 -0.00139 -0.00132 1.93916 A49 1.93940 0.00015 -0.00009 0.00121 0.00112 1.94051 A50 1.94279 -0.00006 0.00015 -0.00041 -0.00026 1.94253 A51 1.87512 0.00003 0.00004 0.00028 0.00032 1.87544 A52 1.87623 0.00005 -0.00022 -0.00020 -0.00042 1.87581 A53 1.88692 0.00002 0.00005 0.00053 0.00058 1.88750 A54 1.87165 0.00004 -0.00001 0.00029 0.00028 1.87193 D1 -3.13835 0.00002 0.00004 0.00015 0.00019 -3.13816 D2 -1.05851 -0.00002 -0.00003 -0.00022 -0.00025 -1.05876 D3 1.06597 0.00000 0.00002 0.00004 0.00005 1.06602 D4 3.13223 -0.00001 0.00002 -0.00068 -0.00066 3.13156 D5 -0.00733 -0.00001 -0.00004 -0.00047 -0.00051 -0.00784 D6 -3.13979 0.00001 -0.00005 0.00028 0.00023 -3.13956 D7 0.00027 0.00000 0.00001 -0.00007 -0.00006 0.00021 D8 -0.00010 0.00000 0.00000 0.00008 0.00009 -0.00002 D9 3.13996 -0.00001 0.00006 -0.00027 -0.00021 3.13975 D10 3.14072 0.00000 -0.00001 0.00012 0.00011 3.14083 D11 -0.00106 0.00000 0.00011 -0.00003 0.00009 -0.00097 D12 0.00129 0.00001 -0.00007 0.00034 0.00028 0.00157 D13 -3.14048 0.00000 0.00006 0.00020 0.00026 -3.14023 D14 -0.00167 -0.00001 0.00007 -0.00044 -0.00037 -0.00204 D15 3.13493 -0.00001 -0.00002 -0.00051 -0.00053 3.13439 D16 3.14148 0.00000 0.00001 -0.00008 -0.00008 3.14140 D17 -0.00512 0.00000 -0.00008 -0.00016 -0.00024 -0.00535 D18 -0.00971 0.00000 -0.00004 0.00021 0.00017 -0.00954 D19 3.13034 0.00000 0.00002 -0.00014 -0.00013 3.13022 D20 0.00227 0.00001 -0.00007 0.00037 0.00030 0.00257 D21 -3.14085 0.00000 -0.00002 0.00022 0.00020 -3.14065 D22 -3.13422 0.00001 0.00002 0.00045 0.00046 -3.13375 D23 0.00585 0.00001 0.00007 0.00029 0.00036 0.00621 D24 -3.11562 -0.00002 0.00010 -0.00120 -0.00109 -3.11672 D25 0.00889 0.00002 0.00000 0.00113 0.00113 0.01003 D26 0.02084 -0.00002 0.00002 -0.00127 -0.00126 0.01958 D27 -3.13783 0.00002 -0.00008 0.00105 0.00097 -3.13686 D28 -0.00110 0.00000 0.00000 0.00006 0.00006 -0.00104 D29 -3.14147 0.00000 -0.00001 -0.00019 -0.00021 3.14151 D30 -3.14111 0.00000 -0.00005 0.00022 0.00017 -3.14094 D31 0.00171 0.00000 -0.00007 -0.00003 -0.00010 0.00161 D32 -0.00070 -0.00001 0.00006 -0.00042 -0.00035 -0.00105 D33 3.14108 -0.00001 -0.00006 -0.00027 -0.00033 3.14075 D34 3.13969 0.00000 0.00008 -0.00017 -0.00009 3.13960 D35 -0.00173 0.00000 -0.00004 -0.00002 -0.00007 -0.00179 D36 -3.10883 0.00003 -0.00012 0.00152 0.00140 -3.10744 D37 0.05084 -0.00001 -0.00002 -0.00094 -0.00096 0.04988 D38 -2.47818 -0.00001 0.00009 -0.00075 -0.00066 -2.47883 D39 0.69704 0.00000 -0.00008 0.00013 0.00005 0.69708 D40 3.13190 0.00004 -0.00017 0.00179 0.00162 3.13352 D41 0.00919 0.00002 -0.00009 0.00119 0.00111 0.01030 D42 -0.04175 0.00002 0.00000 0.00095 0.00095 -0.04080 D43 3.11873 0.00001 0.00008 0.00035 0.00043 3.11916 D44 3.13442 -0.00004 0.00022 -0.00215 -0.00192 3.13249 D45 0.02198 -0.00002 -0.00001 -0.00116 -0.00117 0.02081 D46 0.02674 -0.00003 0.00005 -0.00125 -0.00121 0.02553 D47 -3.08570 0.00000 -0.00019 -0.00026 -0.00045 -3.08615 D48 0.03075 0.00000 0.00000 0.00014 0.00014 0.03089 D49 -3.12112 0.00001 0.00010 0.00067 0.00077 -3.12035 D50 -3.13028 0.00002 -0.00009 0.00076 0.00067 -3.12961 D51 0.00103 0.00003 0.00002 0.00129 0.00131 0.00234 D52 -0.00391 -0.00002 -0.00004 -0.00092 -0.00096 -0.00487 D53 3.10387 -0.00001 -0.00058 -0.00025 -0.00084 3.10304 D54 -3.13524 -0.00003 -0.00014 -0.00145 -0.00159 -3.13683 D55 -0.02746 -0.00002 -0.00068 -0.00078 -0.00147 -0.02893 D56 -0.01127 0.00001 0.00009 0.00062 0.00071 -0.01056 D57 3.12298 0.00003 0.00015 0.00137 0.00152 3.12450 D58 -3.11895 -0.00001 0.00062 -0.00009 0.00053 -3.11842 D59 0.01530 0.00001 0.00068 0.00066 0.00134 0.01664 D60 -1.53638 -0.00002 0.00053 0.00351 0.00404 -1.53234 D61 0.55130 0.00000 0.00057 0.00374 0.00431 0.55560 D62 2.65546 0.00008 0.00067 0.00496 0.00563 2.66109 D63 1.57034 0.00000 -0.00002 0.00422 0.00420 1.57454 D64 -2.62517 0.00001 0.00001 0.00445 0.00447 -2.62070 D65 -0.52100 0.00009 0.00012 0.00567 0.00579 -0.51521 D66 -0.00033 0.00001 -0.00009 0.00047 0.00038 0.00005 D67 3.11196 -0.00001 0.00014 -0.00054 -0.00040 3.11157 D68 -3.13457 -0.00001 -0.00015 -0.00028 -0.00044 -3.13501 D69 -0.02228 -0.00003 0.00008 -0.00129 -0.00121 -0.02349 Item Value Threshold Converged? Maximum Force 0.000375 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.016539 0.001800 NO RMS Displacement 0.002556 0.001200 NO Predicted change in Energy=-1.940190D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001280 0.000012 -0.000699 2 8 0 0.000786 -0.000641 1.410843 3 6 0 1.218711 -0.000857 2.035742 4 6 0 1.125248 0.011450 3.440062 5 6 0 2.281220 0.015261 4.218080 6 6 0 3.532245 0.004146 3.578944 7 6 0 3.618796 -0.007291 2.200810 8 6 0 2.456214 -0.009248 1.415725 9 1 0 2.532104 -0.017462 0.334117 10 1 0 4.587781 -0.015764 1.713264 11 1 0 4.418603 0.006456 4.203863 12 6 0 2.167845 0.037340 5.682706 13 7 0 3.202850 0.068566 6.427753 14 6 0 3.028121 0.046161 7.825373 15 6 0 3.884506 0.831626 8.603572 16 6 0 3.753634 0.857084 9.984801 17 6 0 2.793532 0.076098 10.635577 18 6 0 1.963191 -0.728531 9.853902 19 6 0 2.072691 -0.748790 8.467672 20 1 0 1.435533 -1.403046 7.879436 21 1 0 1.219675 -1.356759 10.339263 22 6 0 2.689403 0.070987 12.139469 23 1 0 3.353558 -0.682192 12.578488 24 1 0 2.971266 1.041028 12.558399 25 1 0 1.671329 -0.158334 12.466373 26 1 0 4.414564 1.488363 10.574082 27 1 0 4.636911 1.429286 8.098510 28 1 0 1.151237 0.040092 6.093116 29 8 0 -0.097894 0.021685 4.025447 30 1 0 -0.758260 0.027346 3.312994 31 1 0 -1.044314 0.003680 -0.307641 32 1 0 0.503179 0.893075 -0.391266 33 1 0 0.496639 -0.895971 -0.392623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.411542 0.000000 3 C 2.372600 1.368883 0.000000 4 C 3.619706 2.319977 1.407481 0.000000 5 C 4.795462 3.616796 2.427300 1.393412 0.000000 6 C 5.028079 4.143898 2.780996 2.411012 1.404878 7 C 4.234751 3.703253 2.405763 2.784579 2.420536 8 C 2.834263 2.455447 1.384162 2.422775 2.807920 9 H 2.552935 2.750853 2.149605 3.409835 3.892195 10 H 4.896316 4.596978 3.384500 3.869329 3.405186 11 H 6.098453 5.226673 3.865244 3.380770 2.137448 12 C 6.082474 4.790240 3.768642 2.473283 1.469173 13 N 7.181904 5.952091 4.819895 3.639504 2.394765 14 C 8.391145 7.093177 6.065972 4.780490 3.683936 15 C 9.476524 8.216526 7.136938 5.911685 4.740202 16 C 10.701633 9.398527 8.387457 7.103317 6.010968 17 C 10.996946 9.638518 8.743177 7.386662 6.438201 18 C 10.074375 8.698627 7.887166 6.510534 5.693580 19 C 8.750129 7.392655 6.531341 5.172279 4.322764 20 H 8.131555 6.772588 6.013478 4.669595 4.016505 21 H 10.499530 9.112707 8.413497 7.034194 6.362248 22 C 12.434417 11.060615 10.210455 8.839106 7.932094 23 H 13.036070 11.679978 10.778279 9.431719 8.457705 24 H 12.947412 11.583473 10.718362 9.360122 8.431446 25 H 12.579429 11.182144 10.441635 9.044408 8.272632 26 H 11.555010 10.279276 9.237668 7.993442 6.864397 27 H 9.440821 8.262158 7.105390 6.003597 4.754628 28 H 6.201499 4.821709 4.058142 2.653336 2.189347 29 O 4.027425 2.616561 2.385977 1.356044 2.386909 30 H 3.399737 2.048198 2.353845 1.887856 3.171398 31 H 1.089721 2.011328 3.257721 4.330397 5.616179 32 H 1.096361 2.073336 2.683555 3.980366 5.017775 33 H 1.096253 2.073638 2.686926 3.988488 5.027291 6 7 8 9 10 6 C 0.000000 7 C 1.380896 0.000000 8 C 2.416100 1.402840 0.000000 9 H 3.395534 2.159988 1.084298 0.000000 10 H 2.143668 1.084760 2.152243 2.475450 0.000000 11 H 1.084509 2.156873 3.409535 4.305158 2.496437 12 C 2.507689 3.772380 4.276968 5.361258 4.649234 13 N 2.868513 4.248036 5.067933 6.131044 4.914423 14 C 4.276456 5.655746 6.435351 7.507930 6.308269 15 C 5.104478 6.462951 7.376464 8.422222 6.977751 16 C 6.466183 7.832997 8.709931 9.766917 8.359186 17 C 7.095558 8.475453 9.226415 10.305201 9.101398 18 C 6.509520 7.863271 8.483116 9.563241 8.582919 19 C 5.157216 6.497216 7.100983 8.179280 7.244656 20 H 4.987046 6.241920 6.690592 7.749462 7.062783 21 H 7.273373 8.591348 9.109025 10.179348 9.356830 22 C 8.602176 9.982326 10.726579 11.806731 10.597977 23 H 9.027447 10.402982 11.218973 12.289885 10.955389 24 H 9.056514 10.430624 11.203907 12.277880 11.015757 25 H 9.081620 10.449748 11.079490 12.163569 11.142504 26 H 7.205092 8.542945 9.484380 10.519888 8.989244 27 H 4.865984 6.154932 7.175266 8.173683 6.546905 28 H 3.462883 4.608811 4.856273 5.922514 5.567411 29 O 3.657538 4.140522 3.651722 4.532586 5.225241 30 H 4.298803 4.516279 3.732802 4.438717 5.580426 31 H 6.004202 5.295001 3.901775 3.633602 5.983721 32 H 5.072278 4.151697 2.809582 2.339187 4.683909 33 H 5.079218 4.154938 2.810042 2.333034 4.684759 11 12 13 14 15 11 H 0.000000 12 C 2.693296 0.000000 13 N 2.535271 1.275659 0.000000 14 C 3.879479 2.308934 1.408679 0.000000 15 C 4.508171 3.479838 2.404393 1.398550 0.000000 16 C 5.880901 4.657760 3.684795 2.418076 1.387649 17 C 6.634203 4.992386 4.227692 2.820137 2.426951 18 C 6.204208 4.245859 3.729694 2.418502 2.772881 19 C 4.924812 2.895357 2.471154 1.399051 2.408082 20 H 4.939154 2.727016 2.719639 2.153941 3.393465 21 H 7.052278 4.952379 4.611339 3.399750 3.860438 22 C 8.122077 6.477881 5.734748 4.327443 3.809122 23 H 8.470119 7.033879 6.198217 4.819596 4.286434 24 H 8.541862 6.994858 6.211613 4.836789 4.064298 25 H 8.708832 6.804628 6.233938 4.839585 4.560637 26 H 6.540318 5.574834 4.547100 3.399642 2.143636 27 H 4.152155 3.724234 2.588344 2.139123 1.085541 28 H 3.774399 1.096328 2.078920 2.554104 3.794690 29 O 4.520045 2.807192 4.082668 4.920570 6.121662 30 H 5.252999 3.765332 5.039228 5.890552 7.084656 31 H 7.084994 6.797305 7.962923 9.095739 10.217068 32 H 6.101791 6.355827 7.380180 8.637463 9.609592 33 H 6.109325 6.369742 7.400772 8.650519 9.766972 16 17 18 19 20 16 C 0.000000 17 C 1.398300 0.000000 18 C 2.395203 1.395676 0.000000 19 C 2.775983 2.428964 1.390695 0.000000 20 H 3.861909 3.410035 2.152187 1.086297 0.000000 21 H 3.383444 2.148932 1.087686 2.144788 2.469713 22 C 2.528464 1.507501 2.527930 3.812409 4.678978 23 H 3.042473 2.159523 3.059189 4.306259 5.126357 24 H 2.696172 2.158686 3.385537 4.554661 5.497696 25 H 3.394888 2.160119 2.689854 4.061938 4.758666 26 H 1.087471 2.150818 3.382678 3.863443 4.949342 27 H 2.160020 3.415534 3.858284 3.384601 4.280062 28 H 4.752384 4.830360 3.923463 2.666445 2.313960 29 O 7.144652 7.215062 6.227502 5.003842 4.385714 30 H 8.096830 8.138662 7.124684 5.931895 5.264138 31 H 11.387843 11.596910 10.622532 9.342807 8.669300 32 H 10.873340 11.291786 10.474957 9.145484 8.634002 33 H 11.016903 11.306716 10.352298 9.000579 8.340600 21 22 23 24 25 21 H 0.000000 22 C 2.727508 0.000000 23 H 3.165853 1.095955 0.000000 24 H 3.707023 1.093585 1.765230 0.000000 25 H 2.482904 1.093586 1.765472 1.771093 0.000000 26 H 4.284527 2.726824 3.139218 2.494140 3.717219 27 H 4.945758 4.686908 5.116203 4.776581 5.513025 28 H 4.470530 6.239013 6.887087 6.790748 6.397521 29 O 6.595481 8.579557 9.249999 9.125244 8.626227 30 H 7.429430 9.476019 10.161687 10.020700 9.472156 31 H 10.969640 12.995219 13.633196 13.517987 13.060491 32 H 10.987237 12.746557 13.372384 13.183595 12.953337 33 H 10.766080 12.759175 13.283727 13.326842 12.933591 26 27 28 29 30 26 H 0.000000 27 H 2.486239 0.000000 28 H 5.729385 4.254573 0.000000 29 O 8.086906 6.402310 2.415765 0.000000 30 H 9.034162 7.346733 3.372747 0.971445 0.000000 31 H 12.264401 10.245587 6.766939 4.435278 3.631995 32 H 11.657279 9.457884 6.572273 4.541802 4.007775 33 H 11.887127 9.728722 6.585554 4.551362 4.019811 31 32 33 31 H 0.000000 32 H 1.786827 0.000000 33 H 1.786373 1.789059 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 5.922139 -0.951474 -0.187265 2 8 0 4.539087 -1.232179 -0.215939 3 6 0 3.684108 -0.177977 -0.038430 4 6 0 2.326513 -0.545154 -0.094274 5 6 0 1.333793 0.419360 0.066409 6 6 0 1.710956 1.754723 0.286036 7 6 0 3.044259 2.110152 0.339399 8 6 0 4.045201 1.140937 0.175999 9 1 0 5.090030 1.427713 0.218371 10 1 0 3.329043 3.142994 0.509222 11 1 0 0.921989 2.488552 0.409260 12 6 0 -0.079036 0.022489 -0.003444 13 7 0 -1.015647 0.880828 0.111954 14 6 0 -2.350107 0.430907 0.077833 15 6 0 -3.291881 1.228423 -0.580173 16 6 0 -4.619541 0.831706 -0.654369 17 6 0 -5.057392 -0.349029 -0.046589 18 6 0 -4.117189 -1.123671 0.634483 19 6 0 -2.780428 -0.745821 0.700309 20 1 0 -2.069911 -1.348326 1.259054 21 1 0 -4.437775 -2.038037 1.128670 22 6 0 -6.510241 -0.749021 -0.088961 23 1 0 -7.064499 -0.312017 0.749456 24 1 0 -6.987532 -0.407001 -1.011536 25 1 0 -6.625227 -1.834852 -0.028301 26 1 0 -5.335567 1.453389 -1.186732 27 1 0 -2.953427 2.150493 -1.042378 28 1 0 -0.278684 -1.042017 -0.173459 29 8 0 1.996474 -1.843013 -0.307563 30 1 0 2.826104 -2.339588 -0.401544 31 1 0 6.431183 -1.901515 -0.347851 32 1 0 6.195073 -0.248038 -0.982684 33 1 0 6.217309 -0.535310 0.783020 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4374902 0.1490447 0.1376317 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1176.9062377530 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 300 RedAO= T EigKep= 3.49D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/264039/Gau-23328.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000061 -0.000002 -0.000025 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(RM062X) = -785.475694273 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0085 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010009 0.000029061 0.000005704 2 8 -0.000002907 -0.000022633 0.000005548 3 6 -0.000007594 -0.000003511 0.000002793 4 6 -0.000013725 0.000003244 -0.000007289 5 6 -0.000005168 0.000045255 -0.000005980 6 6 -0.000001647 0.000007589 0.000006355 7 6 -0.000009344 0.000010266 -0.000008356 8 6 -0.000001126 0.000002140 0.000003405 9 1 -0.000006085 0.000003380 -0.000005654 10 1 0.000006130 0.000007910 -0.000003281 11 1 -0.000000303 0.000010680 -0.000001800 12 6 0.000006759 -0.000126942 -0.000008352 13 7 -0.000026145 0.000029048 -0.000006607 14 6 0.000146965 0.000112017 0.000030658 15 6 -0.000075638 -0.000052952 -0.000115021 16 6 -0.000063819 -0.000077290 0.000117091 17 6 0.000124135 0.000090311 -0.000005809 18 6 -0.000097066 -0.000049855 -0.000127659 19 6 -0.000048366 -0.000031914 0.000126140 20 1 0.000002914 -0.000012020 -0.000028083 21 1 0.000041958 0.000016275 0.000011147 22 6 -0.000039061 -0.000004834 -0.000059321 23 1 0.000108161 -0.000028619 0.000021983 24 1 0.000004631 0.000078266 0.000062105 25 1 -0.000069140 -0.000028914 -0.000008535 26 1 0.000018874 0.000020915 -0.000008579 27 1 -0.000002234 0.000014211 0.000009254 28 1 -0.000002311 0.000037759 -0.000003723 29 8 0.000001630 -0.000010276 0.000008730 30 1 0.000013214 -0.000011520 0.000000118 31 1 -0.000006889 -0.000011260 0.000001337 32 1 -0.000004691 -0.000008643 0.000002453 33 1 0.000017897 -0.000037142 -0.000010774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146965 RMS 0.000046729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093016 RMS 0.000024228 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.27D-06 DEPred=-1.94D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.37D-02 DXNew= 5.0454D-01 4.0982D-02 Trust test= 1.17D+00 RLast= 1.37D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00426 0.01174 0.01538 0.01552 0.01577 Eigenvalues --- 0.01810 0.01940 0.02034 0.02077 0.02083 Eigenvalues --- 0.02102 0.02134 0.02141 0.02150 0.02162 Eigenvalues --- 0.02169 0.02172 0.02180 0.02186 0.02192 Eigenvalues --- 0.02202 0.02219 0.02253 0.02270 0.02516 Eigenvalues --- 0.03345 0.07103 0.07259 0.10200 0.10673 Eigenvalues --- 0.15561 0.15995 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16152 0.16380 Eigenvalues --- 0.21850 0.22018 0.22085 0.22975 0.22995 Eigenvalues --- 0.23475 0.24034 0.24914 0.24990 0.25000 Eigenvalues --- 0.25000 0.25000 0.25002 0.25594 0.31725 Eigenvalues --- 0.33942 0.34080 0.34091 0.34108 0.34166 Eigenvalues --- 0.34844 0.35029 0.35099 0.35166 0.35335 Eigenvalues --- 0.35397 0.35455 0.35473 0.35832 0.37054 Eigenvalues --- 0.41270 0.41723 0.41943 0.42312 0.43216 Eigenvalues --- 0.43761 0.44384 0.44788 0.45989 0.46151 Eigenvalues --- 0.46348 0.47308 0.47583 0.48402 0.51167 Eigenvalues --- 0.53097 0.53736 0.74505 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.57091799D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.28607 -0.26611 -0.01995 Iteration 1 RMS(Cart)= 0.00217506 RMS(Int)= 0.00000601 Iteration 2 RMS(Cart)= 0.00000628 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 2.66743 0.00001 0.00001 0.00002 0.00002 2.66745 R2 2.05927 0.00000 0.00001 0.00002 0.00003 2.05931 R3 2.07182 0.00000 0.00002 0.00000 0.00002 2.07184 R4 2.07162 0.00004 -0.00009 0.00009 0.00000 2.07162 R5 2.58681 -0.00001 -0.00001 -0.00002 -0.00003 2.58678 R6 2.65975 0.00000 0.00000 0.00000 0.00000 2.65975 R7 2.61569 0.00000 0.00002 0.00000 0.00002 2.61571 R8 2.63317 0.00000 0.00002 0.00001 0.00002 2.63319 R9 2.56255 -0.00001 -0.00001 -0.00004 -0.00005 2.56250 R10 2.65484 0.00000 -0.00001 0.00000 -0.00001 2.65482 R11 2.77634 0.00001 0.00001 0.00004 0.00005 2.77639 R12 2.60952 0.00001 0.00000 0.00002 0.00003 2.60954 R13 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R14 2.65098 0.00000 -0.00001 -0.00001 -0.00002 2.65096 R15 2.04990 0.00001 -0.00001 0.00002 0.00002 2.04992 R16 2.04903 0.00001 0.00000 0.00002 0.00001 2.04904 R17 2.41065 0.00001 -0.00002 0.00002 0.00000 2.41065 R18 2.07176 0.00000 0.00000 0.00000 0.00000 2.07176 R19 2.66202 0.00003 -0.00004 0.00007 0.00003 2.66204 R20 2.64288 -0.00009 -0.00012 -0.00027 -0.00039 2.64248 R21 2.64382 0.00007 0.00015 0.00025 0.00040 2.64422 R22 2.62228 0.00007 0.00013 0.00022 0.00035 2.62263 R23 2.05137 0.00000 -0.00002 -0.00001 -0.00002 2.05135 R24 2.64240 -0.00009 -0.00028 -0.00031 -0.00060 2.64181 R25 2.05502 0.00002 0.00000 0.00005 0.00005 2.05508 R26 2.63744 0.00009 0.00026 0.00031 0.00057 2.63801 R27 2.84876 0.00002 -0.00007 0.00005 -0.00002 2.84875 R28 2.62803 -0.00007 -0.00017 -0.00022 -0.00039 2.62765 R29 2.05543 -0.00003 0.00003 -0.00009 -0.00006 2.05537 R30 2.05280 0.00002 -0.00003 0.00006 0.00003 2.05284 R31 2.07106 0.00009 -0.00012 0.00027 0.00016 2.07122 R32 2.06658 0.00009 -0.00009 0.00026 0.00017 2.06675 R33 2.06658 0.00007 -0.00011 0.00019 0.00008 2.06666 R34 1.83576 -0.00001 0.00001 -0.00002 -0.00001 1.83575 A1 1.85598 0.00000 0.00000 0.00000 0.00000 1.85598 A2 1.93561 0.00000 0.00000 -0.00001 -0.00002 1.93559 A3 1.93616 0.00000 -0.00001 -0.00002 -0.00003 1.93613 A4 1.91364 0.00000 -0.00012 -0.00002 -0.00014 1.91350 A5 1.91306 0.00000 0.00004 0.00003 0.00007 1.91313 A6 1.90873 0.00000 0.00009 0.00002 0.00011 1.90885 A7 2.04451 -0.00002 0.00003 -0.00010 -0.00008 2.04443 A8 1.97838 0.00002 -0.00002 0.00008 0.00006 1.97844 A9 2.20305 -0.00002 0.00002 -0.00008 -0.00006 2.20299 A10 2.10175 0.00000 0.00000 0.00000 0.00000 2.10175 A11 2.09675 0.00000 -0.00001 0.00000 -0.00001 2.09674 A12 2.08366 0.00001 0.00000 0.00003 0.00003 2.08369 A13 2.10277 -0.00001 0.00001 -0.00003 -0.00002 2.10276 A14 2.07682 0.00000 0.00001 -0.00001 0.00000 2.07683 A15 2.08593 0.00000 0.00000 -0.00001 -0.00002 2.08591 A16 2.12042 0.00000 -0.00001 0.00002 0.00001 2.12044 A17 2.10588 0.00000 0.00000 0.00000 0.00001 2.10588 A18 2.05513 0.00000 0.00001 0.00001 0.00001 2.05514 A19 2.12218 0.00000 -0.00001 -0.00001 -0.00002 2.12216 A20 2.10202 0.00000 -0.00001 -0.00001 -0.00001 2.10201 A21 2.09972 0.00000 0.00001 -0.00001 0.00000 2.09972 A22 2.08144 0.00000 0.00000 0.00001 0.00001 2.08145 A23 2.08316 0.00000 0.00001 0.00000 0.00001 2.08316 A24 2.10534 0.00000 -0.00002 -0.00004 -0.00006 2.10528 A25 2.09469 0.00000 0.00001 0.00004 0.00005 2.09474 A26 2.11764 0.00001 -0.00002 0.00003 0.00000 2.11765 A27 2.03173 -0.00001 0.00001 -0.00007 -0.00006 2.03167 A28 2.13371 0.00000 0.00002 0.00000 0.00002 2.13373 A29 2.06967 0.00004 0.00001 0.00021 0.00022 2.06989 A30 2.05689 0.00003 -0.00006 0.00014 0.00008 2.05697 A31 2.15225 -0.00002 0.00001 -0.00011 -0.00010 2.15215 A32 2.07355 -0.00001 0.00005 -0.00003 0.00001 2.07356 A33 2.10181 0.00002 0.00004 0.00009 0.00013 2.10194 A34 2.06547 0.00000 0.00004 0.00006 0.00009 2.06557 A35 2.11575 -0.00002 -0.00007 -0.00015 -0.00022 2.11553 A36 2.11503 0.00000 -0.00004 -0.00004 -0.00007 2.11496 A37 2.08599 -0.00002 0.00002 -0.00014 -0.00013 2.08587 A38 2.08213 0.00002 0.00002 0.00018 0.00020 2.08233 A39 2.05990 0.00000 0.00002 -0.00001 0.00001 2.05991 A40 2.11019 0.00003 0.00046 0.00032 0.00078 2.11097 A41 2.11260 -0.00003 -0.00048 -0.00032 -0.00080 2.11180 A42 2.11744 0.00000 0.00005 0.00003 0.00008 2.11752 A43 2.08260 -0.00003 -0.00006 -0.00024 -0.00030 2.08230 A44 2.08313 0.00003 0.00001 0.00021 0.00022 2.08335 A45 2.09800 0.00000 -0.00010 -0.00004 -0.00014 2.09785 A46 2.08768 -0.00002 -0.00006 -0.00016 -0.00021 2.08747 A47 2.09712 0.00002 0.00016 0.00020 0.00035 2.09747 A48 1.93916 -0.00003 -0.00035 -0.00029 -0.00064 1.93852 A49 1.94051 0.00005 0.00029 0.00043 0.00071 1.94123 A50 1.94253 -0.00004 -0.00002 -0.00029 -0.00031 1.94222 A51 1.87544 -0.00002 0.00011 -0.00016 -0.00006 1.87538 A52 1.87581 0.00004 -0.00020 0.00025 0.00005 1.87586 A53 1.88750 0.00000 0.00019 0.00007 0.00025 1.88775 A54 1.87193 -0.00002 0.00007 -0.00015 -0.00008 1.87185 D1 -3.13816 0.00000 0.00007 0.00032 0.00039 -3.13778 D2 -1.05876 0.00000 -0.00008 0.00029 0.00021 -1.05855 D3 1.06602 0.00000 0.00002 0.00029 0.00031 1.06633 D4 3.13156 0.00000 -0.00018 -0.00024 -0.00043 3.13113 D5 -0.00784 0.00000 -0.00016 -0.00025 -0.00041 -0.00825 D6 -3.13956 0.00000 0.00005 -0.00012 -0.00007 -3.13963 D7 0.00021 0.00000 -0.00001 0.00000 -0.00001 0.00020 D8 -0.00002 0.00000 0.00002 -0.00011 -0.00008 -0.00010 D9 3.13975 0.00000 -0.00004 0.00001 -0.00003 3.13973 D10 3.14083 0.00000 0.00003 0.00007 0.00009 3.14092 D11 -0.00097 0.00000 0.00007 0.00004 0.00011 -0.00086 D12 0.00157 0.00000 0.00005 0.00006 0.00011 0.00168 D13 -3.14023 0.00000 0.00009 0.00003 0.00013 -3.14010 D14 -0.00204 0.00000 -0.00008 0.00011 0.00003 -0.00201 D15 3.13439 0.00001 -0.00016 0.00033 0.00017 3.13456 D16 3.14140 0.00000 -0.00002 -0.00001 -0.00003 3.14137 D17 -0.00535 0.00000 -0.00010 0.00020 0.00011 -0.00525 D18 -0.00954 0.00000 0.00003 -0.00013 -0.00010 -0.00964 D19 3.13022 0.00000 -0.00003 -0.00001 -0.00004 3.13018 D20 0.00257 0.00000 0.00006 -0.00006 0.00000 0.00257 D21 -3.14065 0.00000 0.00005 0.00008 0.00013 -3.14052 D22 -3.13375 0.00000 0.00014 -0.00028 -0.00014 -3.13390 D23 0.00621 0.00000 0.00013 -0.00014 -0.00002 0.00619 D24 -3.11672 0.00003 -0.00027 0.00178 0.00150 -3.11521 D25 0.01003 -0.00003 0.00032 -0.00163 -0.00130 0.00872 D26 0.01958 0.00003 -0.00035 0.00200 0.00165 0.02123 D27 -3.13686 -0.00002 0.00025 -0.00141 -0.00116 -3.13802 D28 -0.00104 0.00000 0.00002 0.00001 0.00003 -0.00101 D29 3.14151 0.00000 -0.00006 0.00014 0.00008 3.14159 D30 -3.14094 0.00000 0.00003 -0.00013 -0.00010 -3.14104 D31 0.00161 0.00000 -0.00005 0.00000 -0.00006 0.00156 D32 -0.00105 0.00000 -0.00008 -0.00001 -0.00008 -0.00113 D33 3.14075 0.00000 -0.00012 0.00002 -0.00010 3.14065 D34 3.13960 0.00000 0.00001 -0.00014 -0.00013 3.13947 D35 -0.00179 0.00000 -0.00003 -0.00011 -0.00015 -0.00194 D36 -3.10744 -0.00003 0.00035 -0.00191 -0.00156 -3.10899 D37 0.04988 0.00003 -0.00028 0.00170 0.00142 0.05130 D38 -2.47883 0.00000 -0.00015 0.00006 -0.00009 -2.47892 D39 0.69708 0.00000 -0.00002 0.00004 0.00003 0.69711 D40 3.13352 0.00000 0.00040 0.00021 0.00062 3.13414 D41 0.01030 0.00000 0.00028 0.00002 0.00030 0.01060 D42 -0.04080 0.00000 0.00027 0.00023 0.00050 -0.04030 D43 3.11916 0.00000 0.00015 0.00004 0.00019 3.11935 D44 3.13249 0.00000 -0.00047 -0.00014 -0.00060 3.13189 D45 0.02081 0.00000 -0.00034 -0.00004 -0.00038 0.02043 D46 0.02553 0.00000 -0.00033 -0.00016 -0.00049 0.02504 D47 -3.08615 0.00000 -0.00020 -0.00007 -0.00027 -3.08641 D48 0.03089 0.00000 0.00004 -0.00013 -0.00010 0.03079 D49 -3.12035 0.00000 0.00026 -0.00019 0.00007 -3.12028 D50 -3.12961 0.00000 0.00016 0.00007 0.00023 -3.12938 D51 0.00234 0.00000 0.00038 0.00002 0.00039 0.00273 D52 -0.00487 0.00000 -0.00029 -0.00004 -0.00033 -0.00519 D53 3.10304 0.00000 -0.00046 -0.00024 -0.00070 3.10234 D54 -3.13683 0.00000 -0.00051 0.00002 -0.00049 -3.13733 D55 -0.02893 0.00000 -0.00067 -0.00019 -0.00086 -0.02979 D56 -0.01056 0.00000 0.00023 0.00011 0.00035 -0.01021 D57 3.12450 0.00000 0.00049 -0.00006 0.00043 3.12493 D58 -3.11842 0.00000 0.00038 0.00030 0.00069 -3.11773 D59 0.01664 0.00000 0.00064 0.00013 0.00077 0.01741 D60 -1.53234 0.00003 0.00135 0.00506 0.00642 -1.52593 D61 0.55560 0.00002 0.00144 0.00495 0.00639 0.56199 D62 2.66109 0.00002 0.00186 0.00513 0.00699 2.66808 D63 1.57454 0.00003 0.00119 0.00486 0.00605 1.58059 D64 -2.62070 0.00002 0.00128 0.00474 0.00603 -2.61467 D65 -0.51521 0.00002 0.00170 0.00493 0.00663 -0.50859 D66 0.00005 0.00000 0.00007 -0.00001 0.00006 0.00011 D67 3.11157 0.00000 -0.00006 -0.00011 -0.00017 3.11139 D68 -3.13501 0.00000 -0.00018 0.00016 -0.00002 -3.13503 D69 -0.02349 0.00000 -0.00032 0.00006 -0.00025 -0.02375 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.013289 0.001800 NO RMS Displacement 0.002175 0.001200 NO Predicted change in Energy=-8.303827D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001819 0.001671 -0.001140 2 8 0 0.000928 -0.000084 1.410413 3 6 0 1.218709 -0.000972 2.035553 4 6 0 1.125044 0.010803 3.439863 5 6 0 2.280920 0.013820 4.218048 6 6 0 3.532026 0.002482 3.579086 7 6 0 3.618775 -0.008398 2.200946 8 6 0 2.456308 -0.009522 1.415707 9 1 0 2.532293 -0.017208 0.334095 10 1 0 4.587835 -0.017117 1.713534 11 1 0 4.418302 0.004050 4.204121 12 6 0 2.167325 0.035136 5.682695 13 7 0 3.202194 0.067264 6.427896 14 6 0 3.027538 0.045989 7.825557 15 6 0 3.883637 0.832107 8.603036 16 6 0 3.753333 0.858168 9.984496 17 6 0 2.794033 0.077220 10.635819 18 6 0 1.963297 -0.727979 9.854613 19 6 0 2.072191 -0.748875 8.468549 20 1 0 1.435101 -1.403458 7.880572 21 1 0 1.220079 -1.355883 10.340783 22 6 0 2.690165 0.071255 12.139717 23 1 0 3.359569 -0.677853 12.577940 24 1 0 2.965651 1.042872 12.559473 25 1 0 1.673659 -0.165366 12.466447 26 1 0 4.414223 1.490187 10.573081 27 1 0 4.635771 1.429767 8.097594 28 1 0 1.150625 0.039268 6.092868 29 8 0 -0.098141 0.021235 4.025095 30 1 0 -0.758359 0.027508 3.312519 31 1 0 -1.043701 0.006139 -0.308380 32 1 0 0.504154 0.894874 -0.390852 33 1 0 0.496881 -0.894247 -0.393592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.411555 0.000000 3 C 2.372540 1.368865 0.000000 4 C 3.619699 2.320005 1.407480 0.000000 5 C 4.795414 3.616818 2.427302 1.393424 0.000000 6 C 5.027959 4.143887 2.780996 2.411019 1.404872 7 C 4.234579 3.703220 2.405770 2.784597 2.420547 8 C 2.834096 2.455404 1.384172 2.422785 2.807921 9 H 2.552653 2.750738 2.149587 3.409828 3.892202 10 H 4.896121 4.596944 3.384518 3.869356 3.405202 11 H 6.098323 5.226664 3.865243 3.380782 2.137450 12 C 6.082477 4.790294 3.768664 2.473305 1.469201 13 N 7.181866 5.952123 4.819911 3.639516 2.394792 14 C 8.391313 7.093417 6.066153 4.780694 3.684100 15 C 9.475758 8.215948 7.136364 5.911237 4.739875 16 C 10.701419 9.398513 8.387380 7.103390 6.011061 17 C 10.997594 9.639270 8.743703 7.387267 6.438563 18 C 10.075498 8.699726 7.888007 6.511335 5.694033 19 C 8.751309 7.393788 6.532322 5.173189 4.323428 20 H 8.133269 6.774162 6.014818 4.670777 4.017234 21 H 10.501547 9.114605 8.415024 7.035592 6.363125 22 C 12.435131 11.061422 10.211001 8.839724 7.932442 23 H 13.037235 11.681332 10.778840 9.432486 8.457523 24 H 12.947487 11.583561 10.718877 9.360571 8.432508 25 H 12.580289 11.183078 10.442105 9.044956 8.272663 26 H 11.554183 10.278744 9.237113 7.993127 6.864189 27 H 9.439411 8.261032 7.104342 6.002760 4.754063 28 H 6.201460 4.821695 4.058086 2.653281 2.189330 29 O 4.027523 2.616645 2.385973 1.356018 2.386885 30 H 3.399835 2.048240 2.353774 1.887777 3.171338 31 H 1.089737 2.011352 3.257694 4.330451 5.616201 32 H 1.096370 2.073341 2.683388 3.980134 5.017481 33 H 1.096255 2.073627 2.686954 3.988619 5.027385 6 7 8 9 10 6 C 0.000000 7 C 1.380910 0.000000 8 C 2.416096 1.402830 0.000000 9 H 3.395558 2.160013 1.084305 0.000000 10 H 2.143688 1.084768 2.152246 2.475501 0.000000 11 H 1.084508 2.156874 3.409524 4.305181 2.496440 12 C 2.507717 3.772424 4.276996 5.361293 4.649283 13 N 2.868572 4.248101 5.067966 6.131093 4.914502 14 C 4.276554 5.655861 6.435492 7.508079 6.308354 15 C 5.104114 6.462457 7.375859 8.421570 6.977271 16 C 6.466101 7.832796 8.709725 9.766650 8.358907 17 C 7.095611 8.475530 9.226703 10.305481 9.101307 18 C 6.509740 7.863652 8.483771 9.563953 8.583163 19 C 5.157762 6.497929 7.101885 8.180243 7.245286 20 H 4.987639 6.242817 6.691816 7.750795 7.063570 21 H 7.273981 8.592229 9.110320 10.180754 9.357537 22 C 8.602202 9.982376 10.726864 11.807009 10.597842 23 H 9.026183 10.401796 11.218645 12.289531 10.953562 24 H 9.058176 10.432201 11.204931 12.278902 11.017688 25 H 9.081128 10.449336 11.079516 12.163600 11.141792 26 H 7.204687 8.542314 9.483673 10.519065 8.988530 27 H 4.865421 6.154109 7.174206 8.172532 6.546144 28 H 3.462878 4.608806 4.856236 5.922470 5.567419 29 O 3.657511 4.140515 3.651720 4.532564 5.225242 30 H 4.298731 4.516214 3.732741 4.438626 5.580371 31 H 6.004138 5.294867 3.901638 3.633324 5.983550 32 H 5.071960 4.151408 2.809359 2.338972 4.683655 33 H 5.079212 4.154827 2.809921 2.332730 4.684575 11 12 13 14 15 11 H 0.000000 12 C 2.693333 0.000000 13 N 2.535367 1.275660 0.000000 14 C 3.879533 2.309099 1.408692 0.000000 15 C 4.507992 3.479839 2.404285 1.398342 0.000000 16 C 5.880853 4.658142 3.684927 2.418146 1.387837 17 C 6.634029 4.992791 4.227684 2.820119 2.426788 18 C 6.204109 4.246041 3.729567 2.418409 2.772728 19 C 4.925087 2.895636 2.471287 1.399263 2.408097 20 H 4.939317 2.726970 2.719542 2.154014 3.393381 21 H 7.052423 4.952776 4.611379 3.399781 3.860260 22 C 8.121863 6.478256 5.734727 4.327406 3.809382 23 H 8.467984 7.033790 6.197017 4.818645 4.284214 24 H 8.544077 6.995922 6.213212 4.838137 4.067004 25 H 8.707916 6.804645 6.233349 4.838959 4.561239 26 H 6.540051 5.575087 4.547119 3.399631 2.143751 27 H 4.151999 3.724239 2.588330 2.138986 1.085530 28 H 3.774430 1.096330 2.078933 2.554420 3.794587 29 O 4.520023 2.807164 4.082619 4.920772 6.121243 30 H 5.252935 3.765292 5.039160 5.890745 7.084143 31 H 7.084924 6.797390 7.962962 9.096016 10.216370 32 H 6.101467 6.355570 7.379680 8.636982 9.608063 33 H 6.109292 6.369883 7.401075 8.651166 9.766767 16 17 18 19 20 16 C 0.000000 17 C 1.397984 0.000000 18 C 2.395195 1.395976 0.000000 19 C 2.776134 2.429104 1.390491 0.000000 20 H 3.862078 3.410351 2.152232 1.086315 0.000000 21 H 3.383243 2.148990 1.087657 2.144717 2.470048 22 C 2.528742 1.507493 2.527611 3.812084 4.678706 23 H 3.039797 2.159121 3.060817 4.306911 5.127899 24 H 2.699086 2.159255 3.384804 4.554590 5.497203 25 H 3.395990 2.159927 2.687397 4.059864 4.756053 26 H 1.087500 2.150681 3.382824 3.863621 4.949541 27 H 2.160051 3.415255 3.858121 3.384677 4.280018 28 H 4.752837 4.831214 3.924262 2.667267 2.314794 29 O 7.144843 7.215918 6.228494 5.004768 4.386945 30 H 8.096952 8.139575 7.125810 5.932911 5.265552 31 H 11.387747 11.597790 10.623907 9.344159 8.671237 32 H 10.872275 11.291571 10.475319 9.146018 8.635129 33 H 11.017266 11.307898 10.353923 9.002238 8.342742 21 22 23 24 25 21 H 0.000000 22 C 2.726543 0.000000 23 H 3.168913 1.096040 0.000000 24 H 3.704542 1.093676 1.765335 0.000000 25 H 2.478207 1.093630 1.765607 1.771366 0.000000 26 H 4.284464 2.727653 3.135627 2.498841 3.719729 27 H 4.945573 4.687184 5.113145 4.779890 5.514112 28 H 4.471695 6.239839 6.888386 6.791062 6.398277 29 O 6.597127 8.580458 9.251792 9.125031 8.627313 30 H 7.431318 9.477007 10.163803 10.020248 9.473453 31 H 10.971986 12.996197 13.635024 13.517817 13.061763 32 H 10.988469 12.746457 13.372227 13.183012 12.953841 33 H 10.768609 12.760350 13.285423 13.327759 12.934322 26 27 28 29 30 26 H 0.000000 27 H 2.486115 0.000000 28 H 5.729620 4.254252 0.000000 29 O 8.086741 6.401496 2.415663 0.000000 30 H 9.033869 7.345742 3.372640 0.971438 0.000000 31 H 12.263667 10.244195 6.766989 4.435461 3.632188 32 H 11.655508 9.455692 6.571805 4.541651 4.007646 33 H 11.886926 9.727883 6.585818 4.551588 4.020015 31 32 33 31 H 0.000000 32 H 1.786758 0.000000 33 H 1.786434 1.789138 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 5.922400 -0.950651 -0.188770 2 8 0 4.539423 -1.231902 -0.216292 3 6 0 3.684266 -0.177919 -0.038477 4 6 0 2.326719 -0.545368 -0.093673 5 6 0 1.333884 0.418965 0.067479 6 6 0 1.710890 1.754403 0.286884 7 6 0 3.044161 2.110108 0.339579 8 6 0 4.045201 1.141095 0.175675 9 1 0 5.090014 1.428042 0.217422 10 1 0 3.328822 3.143008 0.509305 11 1 0 0.921848 2.488068 0.410599 12 6 0 -0.078922 0.021759 -0.001492 13 7 0 -1.015650 0.880131 0.112728 14 6 0 -2.350185 0.430461 0.077682 15 6 0 -3.291206 1.227744 -0.581241 16 6 0 -4.619221 0.831623 -0.655787 17 6 0 -5.057773 -0.348230 -0.047529 18 6 0 -4.117942 -1.123227 0.634269 19 6 0 -2.781209 -0.746097 0.700471 20 1 0 -2.070951 -1.348465 1.259727 21 1 0 -4.439389 -2.037245 1.128476 22 6 0 -6.510679 -0.748094 -0.088851 23 1 0 -7.065220 -0.304928 0.746248 24 1 0 -6.987542 -0.412457 -1.014096 25 1 0 -6.625743 -1.833496 -0.020372 26 1 0 -5.334567 1.453358 -1.189062 27 1 0 -2.952321 2.149468 -1.043794 28 1 0 -0.278356 -1.042625 -0.172522 29 8 0 1.996810 -1.843272 -0.306723 30 1 0 2.826513 -2.339629 -0.401138 31 1 0 6.431693 -1.900498 -0.349825 32 1 0 6.194402 -0.247209 -0.984516 33 1 0 6.218176 -0.534343 0.781271 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4377353 0.1490284 0.1376245 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1176.8931811067 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 300 RedAO= T EigKep= 3.49D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/264039/Gau-23328.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000063 0.000009 0.000006 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(RM062X) = -785.475695325 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0085 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035015 0.000044689 0.000010013 2 8 -0.000012951 -0.000017499 -0.000004275 3 6 0.000012649 0.000007818 0.000005475 4 6 0.000018871 -0.000008287 -0.000005084 5 6 -0.000005705 -0.000050102 0.000005520 6 6 0.000001878 -0.000004783 -0.000001656 7 6 -0.000004180 0.000015184 -0.000000850 8 6 -0.000008724 0.000002446 0.000003585 9 1 0.000001030 -0.000001367 0.000000988 10 1 0.000001219 0.000011789 -0.000000276 11 1 -0.000000625 0.000016080 -0.000000518 12 6 -0.000002125 0.000151108 -0.000005052 13 7 -0.000012018 -0.000024088 -0.000009578 14 6 -0.000003759 -0.000033167 -0.000002854 15 6 0.000004238 0.000007371 0.000033392 16 6 0.000059067 0.000046317 -0.000020431 17 6 -0.000181645 -0.000142487 -0.000032438 18 6 -0.000002772 0.000066226 0.000039954 19 6 0.000058086 0.000035486 -0.000035193 20 1 -0.000000566 -0.000010777 -0.000001978 21 1 0.000033280 -0.000009127 0.000003045 22 6 0.000029781 -0.000031920 -0.000027459 23 1 0.000067351 0.000023687 0.000037249 24 1 -0.000008275 0.000041682 0.000013196 25 1 -0.000028258 0.000002473 0.000003274 26 1 0.000017334 -0.000000903 -0.000011945 27 1 -0.000000488 0.000017389 -0.000001750 28 1 -0.000000282 -0.000057612 0.000004363 29 8 -0.000014882 -0.000010943 0.000007089 30 1 -0.000003121 -0.000012530 0.000000715 31 1 0.000001702 -0.000024301 0.000006078 32 1 0.000004497 -0.000020576 0.000004864 33 1 0.000014407 -0.000029279 -0.000017466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181645 RMS 0.000035745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000103507 RMS 0.000020108 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.05D-06 DEPred=-8.30D-07 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 1.64D-02 DXNew= 5.0454D-01 4.9313D-02 Trust test= 1.27D+00 RLast= 1.64D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00203 0.01175 0.01537 0.01544 0.01578 Eigenvalues --- 0.01809 0.02026 0.02077 0.02081 0.02097 Eigenvalues --- 0.02132 0.02137 0.02142 0.02150 0.02162 Eigenvalues --- 0.02168 0.02177 0.02185 0.02186 0.02195 Eigenvalues --- 0.02219 0.02252 0.02270 0.02354 0.03115 Eigenvalues --- 0.03458 0.07125 0.07563 0.10211 0.10700 Eigenvalues --- 0.15729 0.15995 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16029 0.16076 0.16806 Eigenvalues --- 0.22009 0.22082 0.22148 0.22975 0.23475 Eigenvalues --- 0.24038 0.24849 0.24913 0.24999 0.25000 Eigenvalues --- 0.25000 0.25001 0.25451 0.26744 0.31797 Eigenvalues --- 0.33957 0.34064 0.34091 0.34115 0.34174 Eigenvalues --- 0.34715 0.34856 0.35088 0.35165 0.35278 Eigenvalues --- 0.35349 0.35414 0.35455 0.35475 0.35856 Eigenvalues --- 0.41713 0.41941 0.42212 0.42599 0.43755 Eigenvalues --- 0.44390 0.44723 0.45115 0.46022 0.46152 Eigenvalues --- 0.47262 0.47478 0.48177 0.48540 0.51205 Eigenvalues --- 0.53099 0.53772 0.74517 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.62678988D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88189 0.40864 -0.30402 0.01349 Iteration 1 RMS(Cart)= 0.00163391 RMS(Int)= 0.00000318 Iteration 2 RMS(Cart)= 0.00000336 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66745 0.00000 0.00001 0.00001 0.00001 2.66747 R2 2.05931 -0.00001 0.00001 -0.00001 0.00001 2.05931 R3 2.07184 -0.00001 0.00001 -0.00001 0.00000 2.07183 R4 2.07162 0.00003 -0.00002 0.00007 0.00004 2.07166 R5 2.58678 0.00002 0.00000 0.00001 0.00000 2.58678 R6 2.65975 0.00000 -0.00001 0.00000 -0.00001 2.65975 R7 2.61571 0.00000 0.00002 -0.00001 0.00001 2.61572 R8 2.63319 0.00000 0.00002 -0.00001 0.00001 2.63320 R9 2.56250 0.00002 0.00001 -0.00001 0.00000 2.56250 R10 2.65482 0.00000 0.00000 -0.00001 -0.00001 2.65482 R11 2.77639 -0.00001 0.00001 0.00000 0.00001 2.77640 R12 2.60954 0.00000 0.00000 0.00001 0.00001 2.60955 R13 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R14 2.65096 0.00000 0.00000 -0.00001 -0.00001 2.65096 R15 2.04992 0.00000 0.00000 0.00001 0.00001 2.04992 R16 2.04904 0.00000 0.00000 0.00000 0.00000 2.04904 R17 2.41065 0.00000 -0.00002 0.00001 -0.00001 2.41064 R18 2.07176 0.00000 0.00000 0.00000 0.00000 2.07177 R19 2.66204 0.00000 -0.00005 0.00004 0.00000 2.66204 R20 2.64248 0.00001 -0.00007 -0.00013 -0.00021 2.64228 R21 2.64422 -0.00002 0.00007 0.00012 0.00019 2.64441 R22 2.62263 -0.00003 0.00005 0.00011 0.00016 2.62279 R23 2.05135 0.00001 -0.00001 0.00002 0.00000 2.05135 R24 2.64181 0.00009 -0.00019 -0.00003 -0.00022 2.64159 R25 2.05508 0.00000 0.00002 0.00001 0.00003 2.05511 R26 2.63801 -0.00007 0.00017 0.00005 0.00022 2.63823 R27 2.84875 0.00002 -0.00007 0.00009 0.00003 2.84877 R28 2.62765 0.00004 -0.00009 -0.00008 -0.00017 2.62748 R29 2.05537 -0.00001 -0.00001 -0.00004 -0.00004 2.05533 R30 2.05284 0.00001 0.00001 0.00002 0.00003 2.05286 R31 2.07122 0.00004 -0.00002 0.00014 0.00012 2.07134 R32 2.06675 0.00004 0.00005 0.00008 0.00014 2.06688 R33 2.06666 0.00003 0.00001 0.00006 0.00007 2.06673 R34 1.83575 0.00000 0.00001 -0.00001 0.00000 1.83575 A1 1.85598 0.00000 0.00000 0.00000 0.00000 1.85598 A2 1.93559 0.00000 0.00001 -0.00002 -0.00001 1.93558 A3 1.93613 0.00001 -0.00002 0.00002 0.00000 1.93613 A4 1.91350 0.00002 -0.00008 0.00007 -0.00001 1.91349 A5 1.91313 -0.00001 0.00003 -0.00003 0.00001 1.91314 A6 1.90885 -0.00001 0.00006 -0.00004 0.00001 1.90886 A7 2.04443 0.00001 0.00004 -0.00004 0.00000 2.04443 A8 1.97844 0.00000 -0.00003 0.00004 0.00000 1.97844 A9 2.20299 0.00001 0.00003 -0.00003 0.00000 2.20299 A10 2.10175 0.00000 0.00000 0.00000 0.00000 2.10174 A11 2.09674 0.00000 -0.00001 0.00001 -0.00001 2.09673 A12 2.08369 0.00000 -0.00001 0.00001 0.00000 2.08370 A13 2.10276 0.00000 0.00002 -0.00002 0.00000 2.10276 A14 2.07683 0.00000 0.00001 0.00000 0.00001 2.07684 A15 2.08591 0.00000 -0.00001 0.00001 0.00000 2.08591 A16 2.12044 0.00000 0.00000 -0.00001 -0.00001 2.12043 A17 2.10588 0.00000 0.00000 0.00000 0.00000 2.10588 A18 2.05514 0.00000 0.00001 0.00000 0.00001 2.05515 A19 2.12216 0.00000 -0.00001 0.00000 -0.00001 2.12215 A20 2.10201 0.00000 -0.00001 0.00000 -0.00001 2.10200 A21 2.09972 0.00000 0.00001 -0.00001 -0.00001 2.09971 A22 2.08145 0.00000 0.00000 0.00001 0.00001 2.08147 A23 2.08316 0.00000 0.00001 0.00000 0.00001 2.08317 A24 2.10528 0.00000 -0.00001 -0.00001 -0.00001 2.10527 A25 2.09474 0.00000 0.00000 0.00001 0.00001 2.09475 A26 2.11765 0.00000 -0.00002 0.00001 -0.00001 2.11764 A27 2.03167 0.00000 0.00002 -0.00001 0.00001 2.03167 A28 2.13373 0.00000 0.00001 0.00001 0.00003 2.13376 A29 2.06989 -0.00002 -0.00003 0.00008 0.00004 2.06994 A30 2.05697 0.00002 -0.00007 0.00015 0.00008 2.05706 A31 2.15215 -0.00001 0.00002 -0.00010 -0.00008 2.15207 A32 2.07356 -0.00001 0.00004 -0.00005 0.00000 2.07356 A33 2.10194 -0.00001 0.00003 0.00001 0.00004 2.10198 A34 2.06557 0.00001 0.00002 0.00006 0.00008 2.06565 A35 2.11553 0.00000 -0.00005 -0.00007 -0.00012 2.11541 A36 2.11496 0.00001 -0.00004 0.00002 -0.00002 2.11494 A37 2.08587 -0.00002 0.00002 -0.00016 -0.00014 2.08573 A38 2.08233 0.00001 0.00002 0.00014 0.00016 2.08248 A39 2.05991 -0.00001 0.00002 -0.00002 0.00000 2.05991 A40 2.11097 -0.00010 0.00022 -0.00001 0.00020 2.11117 A41 2.11180 0.00010 -0.00023 0.00002 -0.00020 2.11159 A42 2.11752 -0.00001 0.00003 -0.00002 0.00001 2.11753 A43 2.08230 0.00000 -0.00003 -0.00015 -0.00018 2.08212 A44 2.08335 0.00001 0.00000 0.00017 0.00017 2.08351 A45 2.09785 0.00002 -0.00009 0.00006 -0.00003 2.09782 A46 2.08747 -0.00001 -0.00003 -0.00010 -0.00013 2.08734 A47 2.09747 -0.00002 0.00011 0.00005 0.00016 2.09763 A48 1.93852 0.00004 -0.00032 0.00016 -0.00017 1.93835 A49 1.94123 -0.00002 0.00026 -0.00002 0.00025 1.94147 A50 1.94222 -0.00001 -0.00008 -0.00007 -0.00015 1.94207 A51 1.87538 -0.00003 0.00009 -0.00026 -0.00017 1.87521 A52 1.87586 0.00002 -0.00007 0.00027 0.00020 1.87605 A53 1.88775 -0.00001 0.00013 -0.00008 0.00004 1.88780 A54 1.87185 0.00000 0.00009 -0.00009 0.00000 1.87185 D1 -3.13778 0.00000 0.00000 0.00031 0.00031 -3.13746 D2 -1.05855 0.00001 -0.00009 0.00039 0.00030 -1.05825 D3 1.06633 0.00000 -0.00003 0.00033 0.00031 1.06664 D4 3.13113 0.00000 -0.00015 -0.00024 -0.00038 3.13075 D5 -0.00825 0.00000 -0.00009 -0.00029 -0.00038 -0.00862 D6 -3.13963 0.00000 0.00009 -0.00006 0.00003 -3.13960 D7 0.00020 0.00000 -0.00002 0.00001 -0.00001 0.00019 D8 -0.00010 0.00000 0.00003 -0.00001 0.00002 -0.00008 D9 3.13973 0.00000 -0.00007 0.00006 -0.00001 3.13971 D10 3.14092 0.00000 0.00002 -0.00002 0.00000 3.14092 D11 -0.00086 0.00000 -0.00002 0.00002 0.00000 -0.00086 D12 0.00168 0.00000 0.00008 -0.00007 0.00001 0.00169 D13 -3.14010 0.00000 0.00005 -0.00004 0.00001 -3.14009 D14 -0.00201 0.00000 -0.00013 0.00007 -0.00006 -0.00207 D15 3.13456 0.00000 -0.00017 0.00007 -0.00010 3.13446 D16 3.14137 0.00000 -0.00002 0.00000 -0.00002 3.14134 D17 -0.00525 0.00000 -0.00006 0.00000 -0.00006 -0.00531 D18 -0.00964 0.00000 0.00007 -0.00009 -0.00002 -0.00966 D19 3.13018 0.00000 -0.00004 -0.00002 -0.00006 3.13012 D20 0.00257 0.00000 0.00010 -0.00004 0.00007 0.00264 D21 -3.14052 0.00000 0.00005 -0.00007 -0.00002 -3.14054 D22 -3.13390 0.00000 0.00015 -0.00004 0.00010 -3.13379 D23 0.00619 0.00000 0.00009 -0.00007 0.00002 0.00621 D24 -3.11521 -0.00004 -0.00052 -0.00037 -0.00089 -3.11610 D25 0.00872 0.00004 0.00048 0.00036 0.00084 0.00956 D26 0.02123 -0.00004 -0.00056 -0.00036 -0.00093 0.02030 D27 -3.13802 0.00003 0.00044 0.00036 0.00080 -3.13722 D28 -0.00101 0.00000 0.00001 -0.00005 -0.00003 -0.00105 D29 3.14159 0.00000 -0.00007 0.00005 -0.00001 3.14157 D30 -3.14104 0.00000 0.00007 -0.00002 0.00006 -3.14098 D31 0.00156 0.00000 -0.00001 0.00008 0.00008 0.00163 D32 -0.00113 0.00000 -0.00011 0.00010 0.00000 -0.00113 D33 3.14065 0.00000 -0.00007 0.00006 -0.00001 3.14064 D34 3.13947 0.00000 -0.00003 0.00001 -0.00003 3.13944 D35 -0.00194 0.00000 0.00001 -0.00003 -0.00003 -0.00196 D36 -3.10899 0.00005 0.00062 0.00050 0.00112 -3.10788 D37 0.05130 -0.00003 -0.00044 -0.00027 -0.00071 0.05059 D38 -2.47892 0.00000 -0.00020 -0.00010 -0.00030 -2.47922 D39 0.69711 -0.00001 0.00003 -0.00045 -0.00041 0.69669 D40 3.13414 -0.00001 0.00044 -0.00039 0.00005 3.13419 D41 0.01060 -0.00001 0.00031 -0.00035 -0.00004 0.01056 D42 -0.04030 0.00000 0.00022 -0.00006 0.00016 -0.04014 D43 3.11935 0.00000 0.00008 -0.00002 0.00006 3.11941 D44 3.13189 0.00001 -0.00054 0.00056 0.00001 3.13190 D45 0.02043 0.00001 -0.00029 0.00029 0.00000 0.02043 D46 0.02504 0.00001 -0.00030 0.00020 -0.00010 0.02494 D47 -3.08641 0.00000 -0.00005 -0.00006 -0.00012 -3.08653 D48 0.03079 0.00000 0.00005 -0.00013 -0.00008 0.03071 D49 -3.12028 -0.00001 0.00019 -0.00028 -0.00009 -3.12037 D50 -3.12938 0.00000 0.00019 -0.00017 0.00002 -3.12936 D51 0.00273 -0.00001 0.00033 -0.00032 0.00001 0.00274 D52 -0.00519 0.00001 -0.00023 0.00019 -0.00005 -0.00524 D53 3.10234 0.00001 -0.00001 -0.00014 -0.00015 3.10219 D54 -3.13733 0.00001 -0.00037 0.00033 -0.00004 -3.13736 D55 -0.02979 0.00001 -0.00015 0.00001 -0.00014 -0.02993 D56 -0.01021 0.00000 0.00014 -0.00004 0.00010 -0.01011 D57 3.12493 -0.00001 0.00035 -0.00034 0.00002 3.12494 D58 -3.11773 0.00000 -0.00008 0.00028 0.00020 -3.11754 D59 0.01741 -0.00001 0.00013 -0.00002 0.00011 0.01752 D60 -1.52593 0.00004 0.00028 0.00549 0.00577 -1.52015 D61 0.56199 0.00002 0.00035 0.00526 0.00561 0.56761 D62 2.66808 0.00000 0.00064 0.00509 0.00573 2.67381 D63 1.58059 0.00004 0.00051 0.00516 0.00567 1.58626 D64 -2.61467 0.00002 0.00058 0.00493 0.00551 -2.60916 D65 -0.50859 0.00000 0.00087 0.00476 0.00563 -0.50296 D66 0.00011 0.00000 0.00013 -0.00015 -0.00003 0.00009 D67 3.11139 0.00000 -0.00013 0.00011 -0.00002 3.11138 D68 -3.13503 0.00000 -0.00009 0.00015 0.00006 -3.13497 D69 -0.02375 0.00001 -0.00034 0.00041 0.00007 -0.02368 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.011759 0.001800 NO RMS Displacement 0.001634 0.001200 NO Predicted change in Energy=-5.101714D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001822 0.000884 -0.001164 2 8 0 0.000906 -0.000561 1.410398 3 6 0 1.218678 -0.001216 2.035561 4 6 0 1.124994 0.011354 3.439861 5 6 0 2.280868 0.014731 4.218055 6 6 0 3.531979 0.002874 3.579122 7 6 0 3.618750 -0.008780 2.200986 8 6 0 2.456294 -0.010226 1.415740 9 1 0 2.532281 -0.018516 0.334132 10 1 0 4.587824 -0.017885 1.713599 11 1 0 4.418250 0.004754 4.204165 12 6 0 2.167266 0.037005 5.682693 13 7 0 3.202153 0.068517 6.427886 14 6 0 3.027571 0.046843 7.825547 15 6 0 3.884116 0.832014 8.603295 16 6 0 3.753906 0.857573 9.984860 17 6 0 2.794163 0.077080 10.635827 18 6 0 1.962715 -0.727211 9.854233 19 6 0 2.071556 -0.747625 8.468250 20 1 0 1.434016 -1.401431 7.879869 21 1 0 1.219139 -1.354715 10.340320 22 6 0 2.690255 0.070177 12.139732 23 1 0 3.363465 -0.675795 12.577634 24 1 0 2.960996 1.042962 12.560059 25 1 0 1.674836 -0.171588 12.466203 26 1 0 4.415359 1.488923 10.573558 27 1 0 4.636696 1.429395 8.098185 28 1 0 1.150565 0.040703 6.092875 29 8 0 -0.098195 0.022243 4.025073 30 1 0 -0.758404 0.028203 3.312488 31 1 0 -1.043695 0.005530 -0.308422 32 1 0 0.504361 0.893892 -0.391052 33 1 0 0.496697 -0.895253 -0.393416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.411562 0.000000 3 C 2.372550 1.368867 0.000000 4 C 3.619706 2.320008 1.407477 0.000000 5 C 4.795420 3.616822 2.427299 1.393429 0.000000 6 C 5.027968 4.143893 2.781000 2.411025 1.404868 7 C 4.234587 3.703227 2.405778 2.784607 2.420547 8 C 2.834108 2.455412 1.384179 2.422785 2.807912 9 H 2.552651 2.750733 2.149585 3.409824 3.892194 10 H 4.896139 4.596960 3.384536 3.869370 3.405204 11 H 6.098331 5.226671 3.865247 3.380790 2.137450 12 C 6.082489 4.790306 3.768666 2.473315 1.469205 13 N 7.181878 5.952137 4.819911 3.639526 2.394788 14 C 8.391346 7.093455 6.066164 4.780723 3.684100 15 C 9.476271 8.216464 7.136803 5.911624 4.740115 16 C 10.701996 9.399085 8.387863 7.103821 6.011344 17 C 10.997661 9.639339 8.743732 7.387312 6.438567 18 C 10.074923 8.699142 7.887477 6.510871 5.693699 19 C 8.750716 7.393171 6.531769 5.172690 4.323095 20 H 8.131934 6.772762 6.013560 4.669596 4.016411 21 H 10.500752 9.113799 8.414331 7.035009 6.362765 22 C 12.435185 11.061475 10.211019 8.839755 7.932442 23 H 13.037818 11.682034 10.779168 9.433018 8.457624 24 H 12.947083 11.583006 10.718724 9.360189 8.432607 25 H 12.580300 11.183118 10.442001 9.044924 8.272480 26 H 11.555012 10.279565 9.237785 7.993707 6.864525 27 H 9.440453 8.262071 7.105273 6.003572 4.754641 28 H 6.201492 4.821723 4.058102 2.653300 2.189340 29 O 4.027536 2.616653 2.385972 1.356017 2.386889 30 H 3.399850 2.048250 2.353775 1.887775 3.171342 31 H 1.089741 2.011360 3.257704 4.330458 5.616209 32 H 1.096368 2.073338 2.683266 3.979943 5.017247 33 H 1.096277 2.073650 2.687097 3.988822 5.027624 6 7 8 9 10 6 C 0.000000 7 C 1.380915 0.000000 8 C 2.416091 1.402825 0.000000 9 H 3.395558 2.160012 1.084306 0.000000 10 H 2.143693 1.084773 2.152255 2.475517 0.000000 11 H 1.084508 2.156875 3.409518 4.305180 2.496435 12 C 2.507711 3.772424 4.276991 5.361289 4.649282 13 N 2.868544 4.248083 5.067949 6.131079 4.914474 14 C 4.276504 5.655818 6.435468 7.508055 6.308288 15 C 5.104291 6.462733 7.376246 8.421990 6.977496 16 C 6.466315 7.833105 8.710149 9.767110 8.359163 17 C 7.095559 8.475486 9.226689 10.305466 9.101230 18 C 6.509427 7.863256 8.483269 9.563419 8.582789 19 C 5.157485 6.497561 7.101385 8.179715 7.244959 20 H 4.986977 6.241975 6.690700 7.749631 7.062832 21 H 7.273656 8.591765 9.109683 10.180057 9.357108 22 C 8.602155 9.982335 10.726845 11.806990 10.597772 23 H 9.025641 10.401197 11.218459 12.289273 10.952587 24 H 9.058975 10.433082 11.205346 12.279407 11.018969 25 H 9.080728 10.448923 11.079235 12.163297 11.141257 26 H 7.204917 8.542696 9.484251 10.519705 8.988831 27 H 4.865932 6.154797 7.175078 8.173465 6.546752 28 H 3.462877 4.608816 4.856245 5.922480 5.567427 29 O 3.657514 4.140523 3.651724 4.532561 5.225256 30 H 4.298735 4.516224 3.732748 4.438625 5.580387 31 H 6.004149 5.294877 3.901654 3.633326 5.983571 32 H 5.071752 4.151252 2.809264 2.338983 4.683541 33 H 5.079432 4.154994 2.810042 2.332723 4.684721 11 12 13 14 15 11 H 0.000000 12 C 2.693328 0.000000 13 N 2.535329 1.275655 0.000000 14 C 3.879455 2.309123 1.408690 0.000000 15 C 4.507994 3.479876 2.404248 1.398233 0.000000 16 C 5.880909 4.658261 3.684984 2.418155 1.387922 17 C 6.633941 4.992809 4.227682 2.820118 2.426749 18 C 6.203926 4.245895 3.729511 2.418397 2.772691 19 C 4.924984 2.895537 2.471320 1.399361 2.408085 20 H 4.939009 2.726598 2.719432 2.154035 3.393319 21 H 7.052295 4.952708 4.611407 3.399834 3.860200 22 C 8.121790 6.478269 5.734739 4.327414 3.809473 23 H 8.467036 7.034145 6.196727 4.818439 4.282515 24 H 8.545317 6.995722 6.213796 4.838625 4.068492 25 H 8.707393 6.804558 6.233107 4.838728 4.561819 26 H 6.540025 5.575172 4.547089 3.399575 2.143754 27 H 4.152194 3.724438 2.588398 2.138940 1.085530 28 H 3.774425 1.096332 2.078946 2.554475 3.794823 29 O 4.520028 2.807175 4.082639 4.920836 6.121654 30 H 5.252940 3.765301 5.039180 5.890812 7.084614 31 H 7.084933 6.797405 7.962979 9.096064 10.216903 32 H 6.101238 6.355303 7.379514 8.636931 9.608582 33 H 6.109529 6.370165 7.401250 8.651256 9.767235 16 17 18 19 20 16 C 0.000000 17 C 1.397868 0.000000 18 C 2.395197 1.396094 0.000000 19 C 2.776161 2.429134 1.390401 0.000000 20 H 3.862121 3.410469 2.152257 1.086329 0.000000 21 H 3.383136 2.148967 1.087633 2.144719 2.470258 22 C 2.528798 1.507506 2.527577 3.812004 4.678697 23 H 3.037456 2.159060 3.062948 4.308274 5.130138 24 H 2.700875 2.159498 3.384017 4.554142 5.496445 25 H 3.396876 2.159862 2.685884 4.058674 4.754468 26 H 1.087515 2.150687 3.382919 3.863662 4.949597 27 H 2.160055 3.415159 3.858086 3.384717 4.280000 28 H 4.753125 4.831268 3.923913 2.666850 2.313751 29 O 7.145314 7.216010 6.228012 5.004231 4.385655 30 H 8.097490 8.139682 7.125277 5.932323 5.264174 31 H 11.388354 11.597882 10.623323 9.343554 8.669873 32 H 10.872920 11.291697 10.474762 9.145376 8.633707 33 H 11.017732 11.307873 10.353346 9.001727 8.341584 21 22 23 24 25 21 H 0.000000 22 C 2.726240 0.000000 23 H 3.172482 1.096104 0.000000 24 H 3.702724 1.093748 1.765337 0.000000 25 H 2.475243 1.093668 1.765816 1.771482 0.000000 26 H 4.284449 2.727953 3.131902 2.502048 3.721541 27 H 4.945516 4.687238 5.110617 4.781801 5.515010 28 H 4.471318 6.239871 6.889295 6.790188 6.398378 29 O 6.596493 8.580527 9.252926 9.123952 8.627507 30 H 7.430583 9.477091 10.165055 10.019045 9.473705 31 H 10.971162 12.996273 13.635898 13.517087 13.061885 32 H 10.987697 12.746654 13.372554 13.182889 12.954314 33 H 10.767828 12.760233 13.285882 13.327489 12.933735 26 27 28 29 30 26 H 0.000000 27 H 2.485961 0.000000 28 H 5.729986 4.254743 0.000000 29 O 8.087396 6.402305 2.415688 0.000000 30 H 9.034637 7.346655 3.372666 0.971437 0.000000 31 H 12.264551 10.245257 6.767025 4.435474 3.632202 32 H 11.656441 9.456749 6.571668 4.541476 4.007518 33 H 11.887587 9.728868 6.586010 4.551784 4.020170 31 32 33 31 H 0.000000 32 H 1.786755 0.000000 33 H 1.786460 1.789163 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 5.922449 -0.950658 -0.187869 2 8 0 4.539471 -1.231920 -0.215652 3 6 0 3.684269 -0.177922 -0.038123 4 6 0 2.326735 -0.545298 -0.094052 5 6 0 1.333867 0.419076 0.066700 6 6 0 1.710824 1.754455 0.286517 7 6 0 3.044088 2.110094 0.339926 8 6 0 4.045156 1.141054 0.176387 9 1 0 5.089966 1.427936 0.218687 10 1 0 3.328706 3.142961 0.509957 11 1 0 0.921758 2.488153 0.409891 12 6 0 -0.078930 0.021976 -0.003159 13 7 0 -1.015665 0.880257 0.111634 14 6 0 -2.350201 0.430563 0.077055 15 6 0 -3.291598 1.228007 -0.580904 16 6 0 -4.619720 0.831841 -0.654884 17 6 0 -5.057799 -0.348266 -0.047046 18 6 0 -4.117424 -1.123664 0.633784 19 6 0 -2.780770 -0.746490 0.699445 20 1 0 -2.070010 -1.349036 1.257897 21 1 0 -4.438688 -2.037922 1.127614 22 6 0 -6.510685 -0.748354 -0.087389 23 1 0 -7.065696 -0.300906 0.745195 24 1 0 -6.987203 -0.417314 -1.014550 25 1 0 -6.625629 -1.833458 -0.013576 26 1 0 -5.335308 1.453940 -1.187440 27 1 0 -2.953154 2.150029 -1.043190 28 1 0 -0.278348 -1.042495 -0.173682 29 8 0 1.996866 -1.843153 -0.307456 30 1 0 2.826590 -2.339535 -0.401543 31 1 0 6.431775 -1.900470 -0.349045 32 1 0 6.194549 -0.247062 -0.983442 33 1 0 6.218080 -0.534531 0.782319 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4378131 0.1490303 0.1376221 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1176.8942596064 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 300 RedAO= T EigKep= 3.49D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/264039/Gau-23328.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000005 -0.000010 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(RM062X) = -785.475695954 A.U. after 7 cycles NFock= 7 Conv=0.79D-08 -V/T= 2.0085 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031294 0.000032867 0.000011172 2 8 -0.000012719 -0.000015184 -0.000008326 3 6 0.000017548 0.000002410 0.000004247 4 6 0.000022315 -0.000002933 -0.000005849 5 6 -0.000010964 0.000007747 0.000007966 6 6 0.000004121 0.000004328 -0.000007069 7 6 -0.000001191 0.000010084 0.000002523 8 6 -0.000014970 0.000002633 0.000000638 9 1 0.000001594 -0.000001570 0.000001784 10 1 -0.000002400 0.000012277 0.000000494 11 1 -0.000001245 0.000013259 0.000000328 12 6 -0.000001252 -0.000015647 -0.000005909 13 7 -0.000003728 0.000012123 -0.000009794 14 6 -0.000098983 -0.000076562 -0.000013286 15 6 0.000051678 0.000044618 0.000123942 16 6 0.000119783 0.000095239 -0.000095456 17 6 -0.000291867 -0.000229991 -0.000036078 18 6 0.000051792 0.000114099 0.000126078 19 6 0.000099331 0.000062377 -0.000121995 20 1 0.000001795 -0.000011234 0.000015468 21 1 0.000020138 -0.000021485 -0.000003741 22 6 0.000060513 -0.000030174 -0.000002680 23 1 0.000026782 0.000048895 0.000028546 24 1 -0.000018676 0.000013814 -0.000015348 25 1 0.000008412 0.000009027 0.000007754 26 1 0.000007556 -0.000010277 -0.000004778 27 1 -0.000003614 0.000015974 -0.000008529 28 1 0.000000098 -0.000001197 0.000001766 29 8 -0.000015533 -0.000009660 0.000008234 30 1 -0.000002724 -0.000012173 0.000000157 31 1 0.000003837 -0.000026575 0.000006873 32 1 0.000006055 -0.000020486 0.000003755 33 1 0.000007813 -0.000016622 -0.000012888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291867 RMS 0.000053809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150483 RMS 0.000028238 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.29D-07 DEPred=-5.10D-07 R= 1.23D+00 Trust test= 1.23D+00 RLast= 1.41D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00093 0.01175 0.01536 0.01560 0.01577 Eigenvalues --- 0.01809 0.02054 0.02077 0.02083 0.02097 Eigenvalues --- 0.02123 0.02135 0.02142 0.02151 0.02164 Eigenvalues --- 0.02169 0.02177 0.02185 0.02188 0.02195 Eigenvalues --- 0.02219 0.02251 0.02270 0.02333 0.03274 Eigenvalues --- 0.04286 0.07133 0.07398 0.10202 0.10687 Eigenvalues --- 0.15969 0.15982 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16023 0.16169 0.17291 Eigenvalues --- 0.22015 0.22081 0.22186 0.22970 0.23476 Eigenvalues --- 0.24045 0.24913 0.24977 0.24997 0.25000 Eigenvalues --- 0.25000 0.25039 0.25487 0.26586 0.31723 Eigenvalues --- 0.33947 0.34066 0.34091 0.34098 0.34173 Eigenvalues --- 0.34800 0.34930 0.35103 0.35166 0.35307 Eigenvalues --- 0.35390 0.35455 0.35473 0.35613 0.35908 Eigenvalues --- 0.41716 0.41943 0.42173 0.42787 0.43760 Eigenvalues --- 0.44396 0.44775 0.46004 0.46147 0.46330 Eigenvalues --- 0.47304 0.47638 0.48400 0.51169 0.53099 Eigenvalues --- 0.53755 0.62863 0.74523 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-2.22357571D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.18612 -0.85267 -0.52859 0.17392 0.02122 Iteration 1 RMS(Cart)= 0.00374327 RMS(Int)= 0.00002335 Iteration 2 RMS(Cart)= 0.00002417 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66747 0.00000 0.00002 0.00000 0.00002 2.66748 R2 2.05931 -0.00001 0.00001 -0.00001 0.00000 2.05931 R3 2.07183 -0.00001 -0.00001 -0.00001 -0.00002 2.07182 R4 2.07166 0.00002 0.00013 -0.00004 0.00009 2.07175 R5 2.58678 0.00001 0.00000 0.00002 0.00003 2.58681 R6 2.65975 0.00000 -0.00001 -0.00002 -0.00003 2.65972 R7 2.61572 -0.00001 0.00001 0.00002 0.00003 2.61575 R8 2.63320 -0.00001 0.00001 0.00001 0.00001 2.63321 R9 2.56250 0.00002 -0.00001 0.00004 0.00003 2.56253 R10 2.65482 0.00000 0.00000 0.00000 0.00000 2.65481 R11 2.77640 -0.00001 0.00002 -0.00002 0.00000 2.77639 R12 2.60955 0.00000 0.00002 -0.00001 0.00001 2.60956 R13 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R14 2.65096 0.00000 -0.00001 0.00000 -0.00001 2.65095 R15 2.04992 0.00000 0.00002 -0.00001 0.00001 2.04994 R16 2.04904 0.00000 0.00001 -0.00001 0.00000 2.04904 R17 2.41064 0.00000 0.00000 -0.00003 -0.00003 2.41061 R18 2.07177 0.00000 0.00001 0.00000 0.00001 2.07177 R19 2.66204 0.00000 0.00003 -0.00006 -0.00003 2.66201 R20 2.64228 0.00007 -0.00030 0.00008 -0.00022 2.64206 R21 2.64441 -0.00007 0.00024 -0.00005 0.00019 2.64460 R22 2.62279 -0.00008 0.00021 -0.00007 0.00014 2.62294 R23 2.05135 0.00001 0.00000 0.00001 0.00001 2.05137 R24 2.64159 0.00015 -0.00026 0.00008 -0.00018 2.64141 R25 2.05511 -0.00001 0.00005 -0.00001 0.00004 2.05515 R26 2.63823 -0.00014 0.00027 -0.00008 0.00019 2.63843 R27 2.84877 0.00001 0.00007 -0.00006 0.00001 2.84879 R28 2.62748 0.00008 -0.00021 0.00004 -0.00018 2.62730 R29 2.05533 0.00000 -0.00010 0.00003 -0.00008 2.05525 R30 2.05286 0.00000 0.00007 -0.00003 0.00005 2.05291 R31 2.07134 -0.00001 0.00030 -0.00017 0.00013 2.07147 R32 2.06688 0.00000 0.00032 -0.00005 0.00027 2.06716 R33 2.06673 0.00000 0.00021 -0.00013 0.00008 2.06681 R34 1.83575 0.00000 -0.00001 0.00002 0.00001 1.83576 A1 1.85598 0.00000 0.00000 -0.00001 -0.00001 1.85598 A2 1.93558 0.00000 -0.00001 0.00002 0.00001 1.93559 A3 1.93613 0.00001 -0.00001 0.00000 -0.00001 1.93612 A4 1.91349 0.00002 0.00004 0.00004 0.00007 1.91356 A5 1.91314 -0.00001 0.00000 -0.00003 -0.00003 1.91311 A6 1.90886 -0.00001 -0.00001 -0.00002 -0.00003 1.90883 A7 2.04443 0.00001 -0.00004 0.00010 0.00006 2.04449 A8 1.97844 -0.00001 0.00004 -0.00008 -0.00004 1.97840 A9 2.20299 0.00001 -0.00003 0.00008 0.00005 2.20304 A10 2.10174 0.00000 0.00000 0.00000 -0.00001 2.10174 A11 2.09673 0.00000 0.00000 -0.00001 -0.00001 2.09672 A12 2.08370 0.00000 0.00002 -0.00003 -0.00001 2.08368 A13 2.10276 0.00000 -0.00001 0.00003 0.00002 2.10278 A14 2.07684 0.00000 0.00000 0.00001 0.00001 2.07685 A15 2.08591 0.00000 0.00000 0.00000 0.00000 2.08591 A16 2.12043 0.00000 0.00000 -0.00001 -0.00001 2.12041 A17 2.10588 0.00000 0.00000 0.00000 0.00000 2.10588 A18 2.05515 0.00000 0.00001 0.00000 0.00001 2.05516 A19 2.12215 0.00000 -0.00001 0.00000 0.00000 2.12215 A20 2.10200 0.00000 -0.00001 0.00000 -0.00001 2.10199 A21 2.09971 0.00000 -0.00001 0.00000 -0.00002 2.09970 A22 2.08147 0.00000 0.00002 0.00001 0.00003 2.08150 A23 2.08317 0.00000 0.00001 0.00000 0.00001 2.08319 A24 2.10527 0.00000 -0.00002 0.00002 0.00000 2.10526 A25 2.09475 0.00000 0.00001 -0.00003 -0.00001 2.09473 A26 2.11764 0.00000 0.00001 -0.00004 -0.00003 2.11761 A27 2.03167 0.00000 -0.00002 0.00002 0.00000 2.03167 A28 2.13376 0.00000 0.00002 0.00002 0.00004 2.13379 A29 2.06994 -0.00001 0.00011 -0.00008 0.00004 2.06997 A30 2.05706 0.00001 0.00016 -0.00003 0.00014 2.05719 A31 2.15207 0.00000 -0.00013 0.00000 -0.00013 2.15194 A32 2.07356 -0.00001 -0.00003 0.00002 -0.00001 2.07355 A33 2.10198 -0.00002 0.00007 -0.00003 0.00004 2.10203 A34 2.06565 0.00000 0.00010 0.00006 0.00016 2.06580 A35 2.11541 0.00001 -0.00017 -0.00003 -0.00020 2.11521 A36 2.11494 0.00001 -0.00002 -0.00001 -0.00003 2.11491 A37 2.08573 -0.00001 -0.00022 -0.00002 -0.00024 2.08548 A38 2.08248 0.00000 0.00025 0.00003 0.00027 2.08276 A39 2.05991 0.00000 -0.00001 0.00004 0.00003 2.05994 A40 2.11117 -0.00014 0.00015 -0.00027 -0.00012 2.11104 A41 2.11159 0.00015 -0.00014 0.00024 0.00010 2.11169 A42 2.11753 -0.00001 0.00000 -0.00003 -0.00003 2.11751 A43 2.08212 0.00001 -0.00027 0.00002 -0.00025 2.08187 A44 2.08351 0.00000 0.00026 0.00001 0.00028 2.08379 A45 2.09782 0.00003 -0.00001 0.00001 0.00000 2.09783 A46 2.08734 0.00000 -0.00019 0.00001 -0.00018 2.08716 A47 2.09763 -0.00003 0.00019 -0.00002 0.00017 2.09780 A48 1.93835 0.00006 -0.00018 0.00005 -0.00013 1.93822 A49 1.94147 -0.00005 0.00035 -0.00012 0.00023 1.94170 A50 1.94207 0.00001 -0.00029 0.00012 -0.00016 1.94191 A51 1.87521 -0.00002 -0.00030 -0.00011 -0.00040 1.87481 A52 1.87605 0.00000 0.00042 0.00008 0.00050 1.87655 A53 1.88780 -0.00001 0.00000 -0.00003 -0.00003 1.88777 A54 1.87185 0.00000 -0.00008 0.00015 0.00007 1.87192 D1 -3.13746 -0.00001 0.00045 0.00022 0.00067 -3.13680 D2 -1.05825 0.00001 0.00048 0.00027 0.00076 -1.05750 D3 1.06664 0.00000 0.00045 0.00026 0.00071 1.06735 D4 3.13075 0.00000 -0.00047 -0.00037 -0.00084 3.12991 D5 -0.00862 0.00000 -0.00047 -0.00041 -0.00088 -0.00950 D6 -3.13960 0.00000 -0.00001 -0.00003 -0.00004 -3.13964 D7 0.00019 0.00000 -0.00001 -0.00004 -0.00005 0.00014 D8 -0.00008 0.00000 -0.00002 0.00000 -0.00001 -0.00009 D9 3.13971 0.00000 -0.00001 -0.00001 -0.00002 3.13969 D10 3.14092 0.00000 0.00002 0.00004 0.00006 3.14099 D11 -0.00086 0.00000 -0.00002 -0.00001 -0.00004 -0.00089 D12 0.00169 0.00000 0.00002 0.00000 0.00002 0.00171 D13 -3.14009 0.00000 -0.00002 -0.00005 -0.00007 -3.14016 D14 -0.00207 0.00000 -0.00002 -0.00001 -0.00003 -0.00210 D15 3.13446 0.00000 0.00005 0.00007 0.00012 3.13458 D16 3.14134 0.00000 -0.00003 0.00000 -0.00002 3.14132 D17 -0.00531 0.00000 0.00004 0.00008 0.00012 -0.00518 D18 -0.00966 0.00000 -0.00007 -0.00001 -0.00008 -0.00974 D19 3.13012 0.00000 -0.00006 -0.00002 -0.00009 3.13004 D20 0.00264 0.00000 0.00005 0.00001 0.00005 0.00269 D21 -3.14054 0.00000 -0.00001 0.00000 -0.00001 -3.14055 D22 -3.13379 0.00000 -0.00002 -0.00007 -0.00009 -3.13388 D23 0.00621 0.00000 -0.00008 -0.00007 -0.00015 0.00606 D24 -3.11610 0.00000 -0.00038 -0.00014 -0.00052 -3.11662 D25 0.00956 0.00000 0.00034 -0.00031 0.00003 0.00959 D26 0.02030 0.00000 -0.00031 -0.00006 -0.00037 0.01993 D27 -3.13722 0.00000 0.00041 -0.00023 0.00018 -3.13704 D28 -0.00105 0.00000 -0.00005 0.00000 -0.00004 -0.00109 D29 3.14157 0.00000 0.00005 -0.00003 0.00003 -3.14159 D30 -3.14098 0.00000 0.00002 0.00000 0.00002 -3.14096 D31 0.00163 0.00000 0.00012 -0.00003 0.00009 0.00172 D32 -0.00113 0.00000 0.00001 -0.00001 0.00000 -0.00113 D33 3.14064 0.00000 0.00005 0.00005 0.00010 3.14074 D34 3.13944 0.00000 -0.00009 0.00002 -0.00007 3.13938 D35 -0.00196 0.00000 -0.00005 0.00008 0.00003 -0.00193 D36 -3.10788 0.00000 0.00058 -0.00017 0.00042 -3.10746 D37 0.05059 0.00000 -0.00018 0.00002 -0.00016 0.05043 D38 -2.47922 0.00000 -0.00030 -0.00065 -0.00095 -2.48017 D39 0.69669 0.00000 -0.00046 -0.00016 -0.00062 0.69607 D40 3.13419 -0.00001 0.00002 0.00032 0.00034 3.13453 D41 0.01056 0.00000 -0.00013 0.00037 0.00024 0.01080 D42 -0.04014 -0.00001 0.00017 -0.00014 0.00002 -0.04012 D43 3.11941 0.00000 0.00002 -0.00010 -0.00008 3.11933 D44 3.13190 0.00001 0.00010 -0.00038 -0.00028 3.13162 D45 0.02043 0.00001 0.00010 -0.00022 -0.00012 0.02031 D46 0.02494 0.00001 -0.00007 0.00011 0.00004 0.02499 D47 -3.08653 0.00001 -0.00007 0.00027 0.00020 -3.08633 D48 0.03071 0.00000 -0.00015 0.00007 -0.00008 0.03063 D49 -3.12037 0.00000 -0.00027 0.00008 -0.00018 -3.12055 D50 -3.12936 0.00000 0.00000 0.00003 0.00003 -3.12934 D51 0.00274 -0.00001 -0.00011 0.00004 -0.00008 0.00267 D52 -0.00524 0.00001 0.00004 0.00003 0.00007 -0.00517 D53 3.10219 0.00001 -0.00002 0.00026 0.00025 3.10244 D54 -3.13736 0.00001 0.00016 0.00002 0.00017 -3.13719 D55 -0.02993 0.00002 0.00010 0.00025 0.00035 -0.02958 D56 -0.01011 -0.00001 0.00006 -0.00006 0.00000 -0.01011 D57 3.12494 -0.00001 -0.00019 -0.00005 -0.00024 3.12470 D58 -3.11754 -0.00001 0.00011 -0.00028 -0.00017 -3.11771 D59 0.01752 -0.00001 -0.00014 -0.00027 -0.00041 0.01711 D60 -1.52015 0.00004 0.00799 0.00692 0.01491 -1.50524 D61 0.56761 0.00002 0.00772 0.00674 0.01447 0.58207 D62 2.67381 -0.00001 0.00777 0.00671 0.01447 2.68829 D63 1.58626 0.00004 0.00793 0.00716 0.01509 1.60135 D64 -2.60916 0.00003 0.00767 0.00698 0.01465 -2.59452 D65 -0.50296 -0.00001 0.00771 0.00694 0.01466 -0.48830 D66 0.00009 0.00000 -0.00005 -0.00001 -0.00006 0.00003 D67 3.11138 0.00000 -0.00006 -0.00017 -0.00022 3.11116 D68 -3.13497 0.00000 0.00021 -0.00002 0.00019 -3.13478 D69 -0.02368 0.00001 0.00020 -0.00018 0.00002 -0.02365 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.025846 0.001800 NO RMS Displacement 0.003743 0.001200 NO Predicted change in Energy=-7.070585D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001826 0.000969 -0.001260 2 8 0 0.000953 -0.000895 1.410310 3 6 0 1.218719 -0.001492 2.035516 4 6 0 1.124935 0.011730 3.439790 5 6 0 2.280765 0.015191 4.218064 6 6 0 3.531923 0.002727 3.579238 7 6 0 3.618796 -0.009534 2.201109 8 6 0 2.456394 -0.011050 1.415791 9 1 0 2.532463 -0.019911 0.334195 10 1 0 4.587920 -0.019131 1.713813 11 1 0 4.418149 0.004692 4.204345 12 6 0 2.167071 0.038000 5.682685 13 7 0 3.201933 0.069037 6.427902 14 6 0 3.027350 0.047405 7.825547 15 6 0 3.884832 0.831161 8.603484 16 6 0 3.754831 0.856311 9.985152 17 6 0 2.794242 0.076798 10.635842 18 6 0 1.961672 -0.726235 9.853970 19 6 0 2.070379 -0.746244 8.468063 20 1 0 1.432201 -1.399141 7.879320 21 1 0 1.217630 -1.353059 10.340131 22 6 0 2.690427 0.069732 12.139758 23 1 0 3.373894 -0.666648 12.578177 24 1 0 2.948217 1.046406 12.559583 25 1 0 1.678217 -0.185265 12.466273 26 1 0 4.417357 1.486599 10.573821 27 1 0 4.638185 1.427861 8.098710 28 1 0 1.150341 0.041982 6.092801 29 8 0 -0.098317 0.023169 4.024899 30 1 0 -0.758517 0.029039 3.312298 31 1 0 -1.043699 0.006196 -0.308477 32 1 0 0.504846 0.893802 -0.390901 33 1 0 0.496251 -0.895347 -0.393800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.411571 0.000000 3 C 2.372613 1.368882 0.000000 4 C 3.619711 2.319975 1.407464 0.000000 5 C 4.795462 3.616805 2.427289 1.393436 0.000000 6 C 5.028076 4.143912 2.781008 2.411040 1.404866 7 C 4.234738 3.703272 2.405796 2.784623 2.420547 8 C 2.834269 2.455468 1.384193 2.422782 2.807894 9 H 2.552859 2.750805 2.149595 3.409817 3.892174 10 H 4.896339 4.597033 3.384571 3.869394 3.405204 11 H 6.098445 5.226689 3.865256 3.380806 2.137454 12 C 6.082506 4.790278 3.768656 2.473321 1.469204 13 N 7.181883 5.952092 4.819872 3.639508 2.394752 14 C 8.391356 7.093425 6.066135 4.780724 3.684069 15 C 9.476739 8.216970 7.137203 5.912042 4.740333 16 C 10.702573 9.399697 8.388349 7.104325 6.011627 17 C 10.997784 9.639447 8.743798 7.387421 6.438581 18 C 10.074492 8.698617 7.887044 6.510487 5.693415 19 C 8.750238 7.392560 6.531282 5.172226 4.322793 20 H 8.130795 6.771385 6.012407 4.668447 4.015619 21 H 10.500283 9.113197 8.413879 7.034626 6.362553 22 C 12.435337 11.061614 10.211107 8.839886 7.932467 23 H 13.040659 11.685085 10.781229 9.435472 8.458802 24 H 12.944069 11.579701 10.716587 9.357646 8.431479 25 H 12.581111 11.183986 10.442490 9.045570 8.272618 26 H 11.555793 10.280428 9.238417 7.994354 6.864818 27 H 9.441470 8.263169 7.106203 6.004489 4.755258 28 H 6.201479 4.821685 4.058093 2.653305 2.189341 29 O 4.027466 2.616584 2.385966 1.356035 2.386924 30 H 3.399791 2.048231 2.353841 1.887842 3.171409 31 H 1.089739 2.011362 3.257744 4.330416 5.616201 32 H 1.096358 2.073343 2.683034 3.979542 5.016812 33 H 1.096324 2.073688 2.687474 3.989291 5.028207 6 7 8 9 10 6 C 0.000000 7 C 1.380920 0.000000 8 C 2.416083 1.402820 0.000000 9 H 3.395547 2.159998 1.084304 0.000000 10 H 2.143693 1.084781 2.152275 2.475530 0.000000 11 H 1.084508 2.156878 3.409511 4.305168 2.496425 12 C 2.507698 3.772418 4.276973 5.361269 4.649270 13 N 2.868479 4.248027 5.067889 6.131017 4.914404 14 C 4.276415 5.655737 6.435401 7.507982 6.308177 15 C 5.104302 6.462813 7.376496 8.422254 6.977457 16 C 6.466376 7.833232 8.710465 9.767442 8.359156 17 C 7.095443 8.475380 9.226657 10.305426 9.101048 18 C 6.509173 7.862952 8.482872 9.562992 8.582502 19 C 5.157293 6.497312 7.100990 8.179296 7.244764 20 H 4.986459 6.241337 6.689767 7.748662 7.062327 21 H 7.273498 8.591528 9.109302 10.179628 9.356900 22 C 8.602041 9.982230 10.726825 11.806960 10.597580 23 H 9.025183 10.400737 11.219201 12.289889 10.951143 24 H 9.059612 10.433728 11.204651 12.278843 11.020649 25 H 9.080251 10.448461 11.079218 12.163240 11.140439 26 H 7.204864 8.542741 9.484611 10.520092 8.988663 27 H 4.866256 6.155239 7.175799 8.174216 6.547001 28 H 3.462870 4.608817 4.856234 5.922468 5.567425 29 O 3.657550 4.140557 3.651734 4.532566 5.225297 30 H 4.298816 4.516315 3.732827 4.438699 5.580490 31 H 6.004220 5.295010 3.901800 3.633544 5.983764 32 H 5.071412 4.151050 2.809170 2.339203 4.683457 33 H 5.080047 4.155539 2.810474 2.332922 4.685248 11 12 13 14 15 11 H 0.000000 12 C 2.693315 0.000000 13 N 2.535257 1.275638 0.000000 14 C 3.879336 2.309118 1.408673 0.000000 15 C 4.507761 3.480069 2.404234 1.398118 0.000000 16 C 5.880729 4.658523 3.685040 2.418150 1.387998 17 C 6.633734 4.992856 4.227650 2.820099 2.426711 18 C 6.203773 4.245688 3.729431 2.418407 2.772678 19 C 4.924959 2.895293 2.471307 1.399464 2.408066 20 H 4.938833 2.725916 2.719212 2.154040 3.393237 21 H 7.052282 4.952605 4.611438 3.399930 3.860146 22 C 8.121579 6.478326 5.734714 4.327405 3.809411 23 H 8.465355 7.035678 6.196506 4.818450 4.278162 24 H 8.547272 6.994197 6.214268 4.838942 4.071154 25 H 8.706479 6.804844 6.232841 4.838454 4.563267 26 H 6.539593 5.575432 4.547019 3.399472 2.143691 27 H 4.152097 3.724956 2.588594 2.138940 1.085536 28 H 3.774417 1.096336 2.078956 2.554526 3.795231 29 O 4.520067 2.807215 4.082668 4.920904 6.122235 30 H 5.253019 3.765352 5.039221 5.890886 7.085248 31 H 7.085008 6.797358 7.962923 9.096014 10.217340 32 H 6.100881 6.354828 7.379065 8.636517 9.608704 33 H 6.110179 6.370749 7.401782 8.651758 9.768032 16 17 18 19 20 16 C 0.000000 17 C 1.397772 0.000000 18 C 2.395221 1.396195 0.000000 19 C 2.776170 2.429123 1.390308 0.000000 20 H 3.862150 3.410566 2.152298 1.086354 0.000000 21 H 3.383004 2.148870 1.087593 2.144772 2.470578 22 C 2.528634 1.507512 2.527741 3.812036 4.678894 23 H 3.031220 2.159022 3.069076 4.312600 5.136728 24 H 2.704525 2.159775 3.381696 4.552441 5.493984 25 H 3.398995 2.159785 2.682745 4.056374 4.751227 26 H 1.087537 2.150788 3.383078 3.863691 4.949646 27 H 2.160011 3.415045 3.858081 3.384786 4.280000 28 H 4.753620 4.831443 3.923623 2.666392 2.312560 29 O 7.146012 7.216254 6.227618 5.003693 4.384291 30 H 8.098251 8.139942 7.124839 5.931747 5.262759 31 H 11.388915 11.597969 10.622808 9.342981 8.668626 32 H 10.873191 11.291496 10.473980 9.144501 8.632157 33 H 11.018589 11.308352 10.353399 9.001819 8.341123 21 22 23 24 25 21 H 0.000000 22 C 2.726192 0.000000 23 H 3.182685 1.096173 0.000000 24 H 3.698422 1.093892 1.765248 0.000000 25 H 2.469082 1.093711 1.766231 1.771615 0.000000 26 H 4.284452 2.727996 3.121335 2.509062 3.725506 27 H 4.945471 4.687040 5.104020 4.785487 5.517172 28 H 4.471072 6.240059 6.892493 6.786788 6.399332 29 O 6.596050 8.580804 9.256925 9.119715 8.628807 30 H 7.430060 9.477390 10.169430 10.014349 9.475171 31 H 10.970599 12.996395 13.639417 13.513119 13.062914 32 H 10.986879 12.746501 13.373983 13.179848 12.955621 33 H 10.767877 12.760716 13.289294 13.325640 12.933784 26 27 28 29 30 26 H 0.000000 27 H 2.485637 0.000000 28 H 5.730608 4.255513 0.000000 29 O 8.088345 6.403401 2.415722 0.000000 30 H 9.035700 7.347846 3.372699 0.971442 0.000000 31 H 12.265364 10.246254 6.766937 4.435334 3.632061 32 H 11.656942 9.457442 6.571198 4.541046 4.007192 33 H 11.888544 9.730141 6.586533 4.552152 4.020460 31 32 33 31 H 0.000000 32 H 1.786793 0.000000 33 H 1.786478 1.789173 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 5.922540 -0.950554 -0.187600 2 8 0 4.539554 -1.231874 -0.214860 3 6 0 3.684295 -0.177836 -0.037740 4 6 0 2.326805 -0.545242 -0.094197 5 6 0 1.333852 0.419123 0.066143 6 6 0 1.710680 1.754513 0.286111 7 6 0 3.043918 2.110194 0.340008 8 6 0 4.045061 1.141172 0.176870 9 1 0 5.089845 1.428072 0.219644 10 1 0 3.328426 3.143077 0.510181 11 1 0 0.921548 2.488196 0.409149 12 6 0 -0.078910 0.021975 -0.004116 13 7 0 -1.015673 0.880177 0.110857 14 6 0 -2.350185 0.430456 0.076395 15 6 0 -3.291955 1.228310 -0.580288 16 6 0 -4.620210 0.832216 -0.653692 17 6 0 -5.057836 -0.348303 -0.046547 18 6 0 -4.116962 -1.124290 0.633129 19 6 0 -2.780368 -0.747152 0.698232 20 1 0 -2.069123 -1.349901 1.255895 21 1 0 -4.438196 -2.038746 1.126523 22 6 0 -6.510743 -0.748368 -0.086571 23 1 0 -7.068414 -0.289325 0.737976 24 1 0 -6.984243 -0.429471 -1.019686 25 1 0 -6.626206 -1.832422 0.001175 26 1 0 -5.335985 1.455001 -1.185238 27 1 0 -2.954006 2.150756 -1.042100 28 1 0 -0.278243 -1.042528 -0.174562 29 8 0 1.997064 -1.843129 -0.307712 30 1 0 2.826810 -2.339532 -0.401546 31 1 0 6.431836 -1.900337 -0.349034 32 1 0 6.194289 -0.246834 -0.983170 33 1 0 6.218544 -0.534501 0.782558 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4379122 0.1490318 0.1376181 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1176.8940785159 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 300 RedAO= T EigKep= 3.49D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/264039/Gau-23328.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000045 -0.000002 -0.000012 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -785.475697330 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0085 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006759 -0.000005833 0.000012593 2 8 -0.000005407 -0.000006177 -0.000014578 3 6 0.000015645 -0.000000213 -0.000006715 4 6 0.000009964 0.000000931 0.000000135 5 6 -0.000019510 0.000014031 0.000010750 6 6 0.000002826 0.000012911 -0.000013055 7 6 0.000001327 0.000006702 0.000008309 8 6 -0.000028014 -0.000001579 -0.000004292 9 1 -0.000001141 0.000000700 -0.000001528 10 1 -0.000008750 0.000014346 0.000000404 11 1 -0.000002580 0.000009790 0.000000995 12 6 -0.000017284 -0.000055681 -0.000025312 13 7 0.000017572 0.000038262 -0.000001897 14 6 -0.000208664 -0.000190601 -0.000017115 15 6 0.000110692 0.000106843 0.000242490 16 6 0.000189671 0.000146924 -0.000212772 17 6 -0.000406416 -0.000296563 -0.000034873 18 6 0.000127424 0.000176586 0.000254059 19 6 0.000152312 0.000089379 -0.000243230 20 1 0.000003938 -0.000005258 0.000040046 21 1 -0.000005633 -0.000035355 -0.000016582 22 6 0.000097912 -0.000010595 0.000046640 23 1 -0.000038661 0.000065588 0.000014332 24 1 -0.000034710 -0.000039145 -0.000060173 25 1 0.000064099 0.000010145 0.000014900 26 1 -0.000013275 -0.000019789 0.000011991 27 1 -0.000009919 0.000007779 -0.000021820 28 1 0.000002921 0.000018100 -0.000000786 29 8 -0.000003668 -0.000010347 0.000014012 30 1 0.000010777 -0.000012182 -0.000001974 31 1 0.000004394 -0.000023948 0.000005205 32 1 0.000004060 -0.000013273 0.000002762 33 1 -0.000005142 0.000007521 -0.000002925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000406416 RMS 0.000087976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000225167 RMS 0.000042878 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.38D-06 DEPred=-7.07D-07 R= 1.95D+00 TightC=F SS= 1.41D+00 RLast= 3.61D-02 DXNew= 5.0454D-01 1.0839D-01 Trust test= 1.95D+00 RLast= 3.61D-02 DXMaxT set to 3.00D-01 ITU= 1 0 1 1 1 0 Eigenvalues --- 0.00052 0.01181 0.01536 0.01553 0.01576 Eigenvalues --- 0.01809 0.02021 0.02076 0.02081 0.02094 Eigenvalues --- 0.02100 0.02134 0.02142 0.02151 0.02163 Eigenvalues --- 0.02169 0.02178 0.02185 0.02188 0.02195 Eigenvalues --- 0.02219 0.02252 0.02270 0.02326 0.03277 Eigenvalues --- 0.04342 0.07145 0.07195 0.10194 0.10668 Eigenvalues --- 0.15937 0.15995 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16144 0.16319 0.17690 Eigenvalues --- 0.22021 0.22077 0.22168 0.22948 0.23469 Eigenvalues --- 0.24049 0.24212 0.24915 0.25000 0.25000 Eigenvalues --- 0.25002 0.25019 0.25431 0.25946 0.31745 Eigenvalues --- 0.33944 0.34090 0.34094 0.34106 0.34197 Eigenvalues --- 0.34836 0.35014 0.35107 0.35166 0.35330 Eigenvalues --- 0.35396 0.35455 0.35476 0.35824 0.36758 Eigenvalues --- 0.41713 0.41944 0.42158 0.42852 0.43761 Eigenvalues --- 0.44417 0.44787 0.46031 0.46144 0.46418 Eigenvalues --- 0.47301 0.47634 0.48401 0.51172 0.53101 Eigenvalues --- 0.53743 0.74044 0.80785 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.83826743D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.54571 -2.21642 0.33868 0.17468 0.15734 Iteration 1 RMS(Cart)= 0.00544868 RMS(Int)= 0.00004831 Iteration 2 RMS(Cart)= 0.00005001 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 2.66748 -0.00001 0.00000 -0.00002 -0.00002 2.66746 R2 2.05931 -0.00001 -0.00003 0.00001 -0.00002 2.05929 R3 2.07182 0.00000 -0.00004 0.00002 -0.00002 2.07180 R4 2.07175 -0.00001 0.00014 -0.00007 0.00007 2.07182 R5 2.58681 0.00000 0.00006 -0.00006 0.00000 2.58681 R6 2.65972 0.00001 -0.00003 0.00005 0.00001 2.65973 R7 2.61575 -0.00002 0.00001 -0.00005 -0.00004 2.61571 R8 2.63321 -0.00001 0.00000 -0.00001 -0.00001 2.63320 R9 2.56253 0.00000 0.00007 -0.00007 0.00000 2.56253 R10 2.65481 0.00000 0.00001 0.00001 0.00001 2.65482 R11 2.77639 -0.00001 -0.00003 0.00003 0.00000 2.77639 R12 2.60956 0.00000 0.00000 0.00001 0.00001 2.60957 R13 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R14 2.65095 0.00000 0.00000 0.00000 0.00000 2.65095 R15 2.04994 -0.00001 0.00001 -0.00001 0.00000 2.04994 R16 2.04904 0.00000 -0.00001 0.00002 0.00001 2.04905 R17 2.41061 0.00003 -0.00003 0.00006 0.00003 2.41064 R18 2.07177 0.00000 0.00001 -0.00002 -0.00001 2.07176 R19 2.66201 0.00002 -0.00003 0.00007 0.00004 2.66204 R20 2.64206 0.00016 0.00000 0.00020 0.00020 2.64227 R21 2.64460 -0.00014 -0.00003 -0.00016 -0.00019 2.64441 R22 2.62294 -0.00013 -0.00006 -0.00014 -0.00020 2.62273 R23 2.05137 0.00000 0.00003 -0.00002 0.00001 2.05138 R24 2.64141 0.00023 0.00021 0.00012 0.00033 2.64174 R25 2.05515 -0.00002 0.00002 0.00000 0.00002 2.05517 R26 2.63843 -0.00022 -0.00018 -0.00015 -0.00033 2.63810 R27 2.84879 0.00001 0.00004 -0.00002 0.00003 2.84881 R28 2.62730 0.00016 0.00005 0.00018 0.00023 2.62753 R29 2.05525 0.00002 -0.00007 0.00002 -0.00005 2.05520 R30 2.05291 -0.00002 0.00004 -0.00003 0.00001 2.05292 R31 2.07147 -0.00006 0.00009 -0.00011 -0.00002 2.07145 R32 2.06716 -0.00007 0.00027 -0.00008 0.00019 2.06735 R33 2.06681 -0.00005 0.00007 -0.00010 -0.00004 2.06678 R34 1.83576 -0.00001 0.00001 -0.00003 -0.00001 1.83575 A1 1.85598 0.00000 -0.00001 0.00001 0.00000 1.85598 A2 1.93559 0.00000 0.00002 -0.00003 -0.00001 1.93558 A3 1.93612 0.00001 0.00001 0.00002 0.00002 1.93614 A4 1.91356 0.00001 0.00022 -0.00007 0.00016 1.91372 A5 1.91311 -0.00001 -0.00010 0.00002 -0.00008 1.91303 A6 1.90883 -0.00001 -0.00014 0.00004 -0.00009 1.90873 A7 2.04449 -0.00002 0.00010 -0.00023 -0.00013 2.04436 A8 1.97840 0.00001 -0.00008 0.00016 0.00009 1.97849 A9 2.20304 -0.00002 0.00008 -0.00019 -0.00010 2.20294 A10 2.10174 0.00000 -0.00001 0.00002 0.00002 2.10175 A11 2.09672 0.00000 0.00000 0.00001 0.00001 2.09673 A12 2.08368 0.00000 -0.00003 0.00006 0.00003 2.08371 A13 2.10278 -0.00001 0.00003 -0.00007 -0.00004 2.10274 A14 2.07685 -0.00001 0.00001 -0.00003 -0.00003 2.07682 A15 2.08591 0.00000 0.00001 0.00000 0.00001 2.08592 A16 2.12041 0.00000 -0.00002 0.00003 0.00001 2.12043 A17 2.10588 0.00000 -0.00001 0.00002 0.00001 2.10588 A18 2.05516 0.00000 0.00000 -0.00002 -0.00002 2.05514 A19 2.12215 0.00000 0.00001 0.00000 0.00001 2.12216 A20 2.10199 0.00000 -0.00001 0.00001 0.00001 2.10200 A21 2.09970 0.00000 -0.00003 0.00002 -0.00001 2.09969 A22 2.08150 0.00000 0.00003 -0.00003 0.00000 2.08150 A23 2.08319 -0.00001 0.00001 -0.00003 -0.00002 2.08317 A24 2.10526 0.00000 0.00003 -0.00003 0.00000 2.10527 A25 2.09473 0.00000 -0.00004 0.00006 0.00002 2.09475 A26 2.11761 0.00001 -0.00003 0.00005 0.00002 2.11763 A27 2.03167 0.00000 0.00001 -0.00004 -0.00003 2.03164 A28 2.13379 0.00000 0.00002 0.00000 0.00002 2.13382 A29 2.06997 0.00001 -0.00005 0.00021 0.00016 2.07013 A30 2.05719 -0.00001 0.00016 -0.00016 0.00000 2.05719 A31 2.15194 0.00003 -0.00013 0.00019 0.00007 2.15200 A32 2.07355 -0.00001 -0.00005 -0.00002 -0.00007 2.07348 A33 2.10203 -0.00002 -0.00003 0.00003 0.00000 2.10202 A34 2.06580 -0.00001 0.00014 -0.00012 0.00002 2.06582 A35 2.11521 0.00003 -0.00011 0.00010 -0.00001 2.11520 A36 2.11491 0.00001 0.00001 0.00000 0.00002 2.11492 A37 2.08548 0.00002 -0.00025 0.00018 -0.00006 2.08542 A38 2.08276 -0.00003 0.00023 -0.00019 0.00004 2.08280 A39 2.05994 0.00000 0.00003 -0.00003 0.00000 2.05993 A40 2.11104 -0.00016 -0.00078 -0.00011 -0.00090 2.11015 A41 2.11169 0.00017 0.00077 0.00014 0.00091 2.11260 A42 2.11751 0.00000 -0.00010 0.00006 -0.00004 2.11747 A43 2.08187 0.00003 -0.00013 0.00011 -0.00003 2.08184 A44 2.08379 -0.00003 0.00023 -0.00016 0.00007 2.08386 A45 2.09783 0.00003 0.00012 -0.00002 0.00010 2.09793 A46 2.08716 0.00002 -0.00008 0.00010 0.00001 2.08717 A47 2.09780 -0.00005 -0.00004 -0.00007 -0.00012 2.09768 A48 1.93822 0.00007 0.00033 -0.00011 0.00021 1.93843 A49 1.94170 -0.00008 -0.00023 0.00003 -0.00019 1.94151 A50 1.94191 0.00005 -0.00001 0.00008 0.00007 1.94198 A51 1.87481 0.00000 -0.00054 0.00014 -0.00040 1.87441 A52 1.87655 -0.00003 0.00069 -0.00021 0.00048 1.87704 A53 1.88777 -0.00001 -0.00025 0.00007 -0.00018 1.88759 A54 1.87192 -0.00002 0.00009 -0.00025 -0.00015 1.87177 D1 -3.13680 -0.00001 0.00066 0.00009 0.00076 -3.13604 D2 -1.05750 0.00001 0.00094 0.00000 0.00094 -1.05656 D3 1.06735 0.00000 0.00079 0.00005 0.00083 1.06818 D4 3.12991 0.00000 -0.00080 -0.00014 -0.00093 3.12898 D5 -0.00950 0.00000 -0.00089 -0.00017 -0.00105 -0.01055 D6 -3.13964 0.00000 -0.00010 -0.00011 -0.00022 -3.13986 D7 0.00014 0.00000 -0.00006 -0.00001 -0.00007 0.00007 D8 -0.00009 0.00000 -0.00002 -0.00009 -0.00011 -0.00020 D9 3.13969 0.00000 0.00002 0.00002 0.00004 3.13973 D10 3.14099 0.00000 0.00004 0.00009 0.00014 3.14112 D11 -0.00089 0.00000 -0.00011 0.00013 0.00003 -0.00087 D12 0.00171 0.00000 -0.00005 0.00006 0.00001 0.00173 D13 -3.14016 0.00000 -0.00020 0.00010 -0.00010 -3.14026 D14 -0.00210 0.00000 0.00005 0.00004 0.00009 -0.00201 D15 3.13458 0.00000 0.00027 -0.00003 0.00025 3.13483 D16 3.14132 0.00000 0.00001 -0.00007 -0.00006 3.14126 D17 -0.00518 0.00000 0.00023 -0.00013 0.00010 -0.00509 D18 -0.00974 0.00000 -0.00011 -0.00004 -0.00015 -0.00989 D19 3.13004 0.00000 -0.00006 0.00006 0.00000 3.13004 D20 0.00269 0.00000 -0.00001 0.00003 0.00003 0.00272 D21 -3.14055 0.00000 -0.00007 0.00002 -0.00005 -3.14060 D22 -3.13388 0.00000 -0.00024 0.00010 -0.00014 -3.13402 D23 0.00606 0.00000 -0.00030 0.00009 -0.00021 0.00585 D24 -3.11662 0.00001 -0.00053 -0.00075 -0.00128 -3.11790 D25 0.00959 -0.00002 -0.00026 -0.00070 -0.00097 0.00862 D26 0.01993 0.00001 -0.00030 -0.00081 -0.00112 0.01882 D27 -3.13704 -0.00002 -0.00003 -0.00077 -0.00080 -3.13785 D28 -0.00109 0.00000 -0.00006 -0.00006 -0.00012 -0.00121 D29 -3.14159 0.00000 0.00006 -0.00010 -0.00004 3.14156 D30 -3.14096 0.00000 0.00000 -0.00005 -0.00004 -3.14101 D31 0.00172 0.00000 0.00012 -0.00009 0.00003 0.00176 D32 -0.00113 0.00000 0.00009 0.00001 0.00010 -0.00103 D33 3.14074 0.00000 0.00024 -0.00003 0.00021 3.14095 D34 3.13938 0.00000 -0.00003 0.00005 0.00002 3.13940 D35 -0.00193 0.00000 0.00012 0.00001 0.00014 -0.00180 D36 -3.10746 -0.00002 0.00019 0.00023 0.00043 -3.10703 D37 0.05043 0.00001 -0.00009 0.00019 0.00009 0.05052 D38 -2.48017 0.00000 -0.00113 -0.00007 -0.00119 -2.48137 D39 0.69607 0.00000 -0.00070 -0.00043 -0.00113 0.69494 D40 3.13453 -0.00001 0.00003 -0.00001 0.00001 3.13454 D41 0.01080 -0.00001 0.00012 -0.00020 -0.00009 0.01071 D42 -0.04012 -0.00001 -0.00039 0.00034 -0.00004 -0.04016 D43 3.11933 0.00000 -0.00029 0.00015 -0.00014 3.11919 D44 3.13162 0.00001 0.00006 0.00015 0.00021 3.13183 D45 0.02031 0.00001 0.00012 0.00015 0.00027 0.02058 D46 0.02499 0.00001 0.00049 -0.00022 0.00027 0.02526 D47 -3.08633 0.00000 0.00055 -0.00022 0.00033 -3.08599 D48 0.03063 0.00000 -0.00006 -0.00017 -0.00023 0.03040 D49 -3.12055 0.00000 -0.00037 -0.00007 -0.00044 -3.12099 D50 -3.12934 -0.00001 -0.00015 0.00002 -0.00013 -3.12946 D51 0.00267 -0.00001 -0.00046 0.00013 -0.00033 0.00233 D52 -0.00517 0.00001 0.00040 -0.00013 0.00027 -0.00490 D53 3.10244 0.00001 0.00084 -0.00030 0.00055 3.10299 D54 -3.13719 0.00001 0.00071 -0.00023 0.00048 -3.13671 D55 -0.02958 0.00001 0.00116 -0.00040 0.00076 -0.02883 D56 -0.01011 0.00000 -0.00029 0.00025 -0.00004 -0.01015 D57 3.12470 -0.00001 -0.00077 0.00025 -0.00052 3.12418 D58 -3.11771 0.00000 -0.00071 0.00043 -0.00028 -3.11799 D59 0.01711 0.00000 -0.00118 0.00042 -0.00076 0.01635 D60 -1.50524 0.00003 0.01641 0.00546 0.02187 -1.48337 D61 0.58207 0.00002 0.01579 0.00559 0.02138 0.60345 D62 2.68829 -0.00001 0.01532 0.00575 0.02107 2.70936 D63 1.60135 0.00002 0.01686 0.00528 0.02214 1.62349 D64 -2.59452 0.00002 0.01624 0.00541 0.02165 -2.57287 D65 -0.48830 -0.00001 0.01577 0.00557 0.02134 -0.46696 D66 0.00003 0.00000 -0.00015 -0.00008 -0.00023 -0.00020 D67 3.11116 0.00000 -0.00021 -0.00008 -0.00029 3.11086 D68 -3.13478 0.00000 0.00033 -0.00008 0.00025 -3.13453 D69 -0.02365 0.00001 0.00026 -0.00008 0.00019 -0.02347 Item Value Threshold Converged? Maximum Force 0.000225 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.034244 0.001800 NO RMS Displacement 0.005449 0.001200 NO Predicted change in Energy=-5.488657D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002196 0.000948 -0.001567 2 8 0 0.000921 -0.001482 1.409991 3 6 0 1.218590 -0.001652 2.035383 4 6 0 1.124709 0.012162 3.439652 5 6 0 2.280469 0.015847 4.218014 6 6 0 3.531667 0.003117 3.579260 7 6 0 3.618627 -0.009590 2.201136 8 6 0 2.456280 -0.011446 1.415736 9 1 0 2.532409 -0.020855 0.334142 10 1 0 4.587787 -0.019351 1.713913 11 1 0 4.417848 0.005308 4.204428 12 6 0 2.166673 0.038959 5.682622 13 7 0 3.201507 0.068814 6.427953 14 6 0 3.026991 0.047032 7.825623 15 6 0 3.886293 0.828702 8.603847 16 6 0 3.756479 0.853593 9.985428 17 6 0 2.793980 0.076013 10.635984 18 6 0 1.959747 -0.724875 9.853990 19 6 0 2.068509 -0.744757 8.467963 20 1 0 1.429047 -1.396319 7.879125 21 1 0 1.214620 -1.350466 10.340016 22 6 0 2.690865 0.070009 12.139967 23 1 0 3.388750 -0.651825 12.579835 24 1 0 2.930096 1.052459 12.557558 25 1 0 1.683803 -0.203364 12.467464 26 1 0 4.420719 1.481942 10.574262 27 1 0 4.640954 1.423912 8.099254 28 1 0 1.149904 0.043923 6.092616 29 8 0 -0.098567 0.023776 4.024709 30 1 0 -0.758625 0.029440 3.311985 31 1 0 -1.043231 0.006506 -0.309081 32 1 0 0.505668 0.893742 -0.390693 33 1 0 0.496499 -0.895366 -0.394365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.411560 0.000000 3 C 2.372506 1.368880 0.000000 4 C 3.619689 2.320045 1.407471 0.000000 5 C 4.795374 3.616854 2.427297 1.393428 0.000000 6 C 5.027871 4.143901 2.780990 2.411021 1.404872 7 C 4.234451 3.703211 2.405767 2.784605 2.420560 8 C 2.833978 2.455386 1.384173 2.422782 2.807920 9 H 2.552479 2.750683 2.149584 3.409824 3.892208 10 H 4.896011 4.596959 3.384545 3.869377 3.405213 11 H 6.098228 5.226678 3.865237 3.380783 2.137448 12 C 6.082467 4.790354 3.768668 2.473322 1.469204 13 N 7.181846 5.952196 4.819916 3.639539 2.394775 14 C 8.391449 7.093645 6.066264 4.780862 3.684171 15 C 9.477580 8.218082 7.137985 5.912866 4.740773 16 C 10.703350 9.400717 8.389013 7.105026 6.011945 17 C 10.998053 9.639820 8.744038 7.387674 6.438761 18 C 10.074265 8.698357 7.886886 6.510318 5.693484 19 C 8.749781 7.392047 6.530900 5.171808 4.322675 20 H 8.129795 6.770141 6.011548 4.667479 4.015329 21 H 10.499744 9.112528 8.413456 7.034192 6.362527 22 C 12.435858 11.062247 10.211530 8.840344 7.932762 23 H 13.045556 11.690412 10.785072 9.439793 8.461331 24 H 12.938697 11.574071 10.712449 9.352960 8.428795 25 H 12.583572 11.186624 10.444397 9.047675 8.273904 26 H 11.557025 10.281975 9.239433 7.995410 6.865274 27 H 9.442786 8.264859 7.107414 6.005740 4.755898 28 H 6.201463 4.821742 4.058070 2.653274 2.189315 29 O 4.027601 2.616732 2.385994 1.356035 2.386889 30 H 3.399895 2.048279 2.353732 1.887735 3.171303 31 H 1.089731 2.011349 3.257670 4.330473 5.616196 32 H 1.096350 2.073320 2.682505 3.978936 5.016054 33 H 1.096360 2.073723 2.687716 3.989729 5.028608 6 7 8 9 10 6 C 0.000000 7 C 1.380924 0.000000 8 C 2.416093 1.402821 0.000000 9 H 3.395568 2.160015 1.084311 0.000000 10 H 2.143692 1.084782 2.152276 2.475551 0.000000 11 H 1.084507 2.156886 3.409520 4.305192 2.496428 12 C 2.507713 3.772436 4.276999 5.361304 4.649284 13 N 2.868514 4.248072 5.067950 6.131090 4.914440 14 C 4.276474 5.655802 6.435509 7.508097 6.308209 15 C 5.104294 6.462901 7.376972 8.422753 6.977283 16 C 6.466285 7.833218 8.710822 9.767821 8.358892 17 C 7.095551 8.475496 9.226844 10.305617 9.101109 18 C 6.509465 7.863186 8.482903 9.563006 8.582844 19 C 5.157477 6.497420 7.100846 8.179138 7.245010 20 H 4.986810 6.241542 6.689430 7.748296 7.062827 21 H 7.273838 8.591773 9.109196 10.179487 9.357338 22 C 8.602159 9.982357 10.727106 11.807239 10.597590 23 H 9.025504 10.401091 11.221260 12.291804 10.950159 24 H 9.059407 10.433480 11.202526 12.276892 11.021859 25 H 9.080607 10.448856 11.080354 12.164331 11.140281 26 H 7.204678 8.542673 9.485136 10.520655 8.988191 27 H 4.866161 6.155314 7.176522 8.174979 6.546635 28 H 3.462863 4.608804 4.856221 5.922461 5.567413 29 O 3.657520 4.140539 3.651742 4.532583 5.225280 30 H 4.298690 4.516176 3.732699 4.438578 5.580352 31 H 6.004074 5.294749 3.901524 3.633137 5.983438 32 H 5.070543 4.150193 2.808459 2.338707 4.682606 33 H 5.080277 4.155587 2.810431 2.332470 4.685176 11 12 13 14 15 11 H 0.000000 12 C 2.693320 0.000000 13 N 2.535267 1.275653 0.000000 14 C 3.879340 2.309257 1.408692 0.000000 15 C 4.507262 3.480566 2.404345 1.398227 0.000000 16 C 5.880217 4.658890 3.685038 2.418150 1.387890 17 C 6.633766 4.993063 4.227725 2.820152 2.426782 18 C 6.204270 4.245771 3.729563 2.418496 2.772731 19 C 4.925416 2.895164 2.471280 1.399364 2.408023 20 H 4.939725 2.725573 2.719216 2.153962 3.393228 21 H 7.052959 4.952598 4.611542 3.399980 3.860168 22 C 8.121542 6.478662 5.734795 4.327479 3.809044 23 H 8.463941 7.038622 6.196776 4.818900 4.271766 24 H 8.548960 6.991048 6.213959 4.838541 4.073845 25 H 8.706108 6.806319 6.233234 4.838754 4.565486 26 H 6.538749 5.575936 4.547009 3.399479 2.143565 27 H 4.151131 3.725624 2.588735 2.139053 1.085542 28 H 3.774414 1.096330 2.078977 2.554757 3.796048 29 O 4.520026 2.807172 4.082658 4.921037 6.123358 30 H 5.252895 3.765286 5.039192 5.891021 7.086457 31 H 7.084853 6.797429 7.962996 9.096250 10.218438 32 H 6.099967 6.354112 7.378481 8.636078 9.609089 33 H 6.110408 6.371202 7.402076 8.652151 9.768875 16 17 18 19 20 16 C 0.000000 17 C 1.397948 0.000000 18 C 2.395220 1.396022 0.000000 19 C 2.776088 2.429050 1.390429 0.000000 20 H 3.862066 3.410436 2.152341 1.086359 0.000000 21 H 3.382995 2.148678 1.087567 2.144899 2.470640 22 C 2.528157 1.507526 2.528254 3.812451 4.679431 23 H 3.021995 2.159180 3.078574 4.319625 5.146977 24 H 2.708932 2.159727 3.377835 4.549407 5.489754 25 H 3.402007 2.159830 2.679247 4.054271 4.747725 26 H 1.087549 2.150982 3.383077 3.863621 4.949570 27 H 2.159910 3.415134 3.858140 3.384752 4.280012 28 H 4.754344 4.831791 3.923625 2.666108 2.311674 29 O 7.147037 7.216544 6.227170 5.002936 4.382556 30 H 8.099397 8.140278 7.124350 5.930951 5.260938 31 H 11.389982 11.598425 10.622655 9.342582 8.667572 32 H 10.873512 11.291264 10.473194 9.143464 8.630579 33 H 11.019366 11.308872 10.353692 9.001931 8.340938 21 22 23 24 25 21 H 0.000000 22 C 2.727064 0.000000 23 H 3.198708 1.096162 0.000000 24 H 3.692479 1.093993 1.765061 0.000000 25 H 2.462115 1.093692 1.766520 1.771568 0.000000 26 H 4.284446 2.727156 3.104874 2.517911 3.730306 27 H 4.945498 4.686498 5.094340 4.789727 5.520329 28 H 4.470897 6.240649 6.897862 6.780981 6.401944 29 O 6.595157 8.581403 9.263260 9.112656 8.631833 30 H 7.429068 9.478075 10.176339 10.006690 9.478526 31 H 10.970074 12.997165 13.645512 13.506730 13.066019 32 H 10.985772 12.746414 13.376678 13.174226 12.958543 33 H 10.767996 12.761531 13.294897 13.321739 12.935038 26 27 28 29 30 26 H 0.000000 27 H 2.485464 0.000000 28 H 5.731603 4.256571 0.000000 29 O 8.089921 6.405104 2.415641 0.000000 30 H 9.037479 7.349691 3.372625 0.971435 0.000000 31 H 12.266980 10.247883 6.767050 4.435586 3.632305 32 H 11.657780 9.458376 6.570428 4.540673 4.006903 33 H 11.889569 9.731245 6.587118 4.552707 4.020899 31 32 33 31 H 0.000000 32 H 1.786878 0.000000 33 H 1.786453 1.789135 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 5.922745 -0.950022 -0.187038 2 8 0 4.539861 -1.231841 -0.213751 3 6 0 3.684418 -0.177814 -0.037461 4 6 0 2.326951 -0.545254 -0.094437 5 6 0 1.333908 0.419106 0.065306 6 6 0 1.710640 1.754557 0.285099 7 6 0 3.043855 2.110283 0.339373 8 6 0 4.045086 1.141232 0.176945 9 1 0 5.089859 1.428130 0.220206 10 1 0 3.328270 3.143222 0.509368 11 1 0 0.921443 2.488253 0.407628 12 6 0 -0.078818 0.021871 -0.005180 13 7 0 -1.015685 0.879867 0.110630 14 6 0 -2.350229 0.430159 0.076435 15 6 0 -3.292605 1.229156 -0.578215 16 6 0 -4.620803 0.833181 -0.651243 17 6 0 -5.057947 -0.348655 -0.045912 18 6 0 -4.116661 -1.125648 0.631686 19 6 0 -2.779967 -0.748378 0.696592 20 1 0 -2.068400 -1.351946 1.252968 21 1 0 -4.437567 -2.040770 1.123999 22 6 0 -6.511066 -0.747918 -0.086790 23 1 0 -7.073221 -0.272664 0.725422 24 1 0 -6.978714 -0.445957 -1.028567 25 1 0 -6.628307 -1.830026 0.020251 26 1 0 -5.337048 1.457099 -1.180847 27 1 0 -2.955072 2.152445 -1.038661 28 1 0 -0.278018 -1.042552 -0.176243 29 8 0 1.997284 -1.843203 -0.307695 30 1 0 2.827134 -2.339499 -0.401104 31 1 0 6.432324 -1.899649 -0.348437 32 1 0 6.193919 -0.246242 -0.982741 33 1 0 6.218989 -0.533700 0.782973 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4381825 0.1490276 0.1376040 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1176.8862511002 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 300 RedAO= T EigKep= 3.49D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/264039/Gau-23328.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000011 -0.000001 -0.000012 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -785.475699093 A.U. after 12 cycles NFock= 12 Conv=0.66D-08 -V/T= 2.0085 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001745 -0.000041277 -0.000003121 2 8 -0.000002265 0.000004879 -0.000003701 3 6 0.000006577 -0.000007858 0.000002438 4 6 0.000014729 -0.000003126 0.000004887 5 6 -0.000002955 0.000019544 0.000006785 6 6 0.000001417 0.000022026 -0.000014320 7 6 0.000006716 0.000002535 0.000012476 8 6 -0.000004725 -0.000002977 -0.000004873 9 1 0.000002812 0.000004406 0.000008270 10 1 -0.000009230 0.000014186 0.000000779 11 1 -0.000000728 0.000005655 0.000000501 12 6 -0.000005659 -0.000071110 -0.000003114 13 7 0.000028616 0.000032625 0.000000287 14 6 -0.000239234 -0.000177930 -0.000029853 15 6 0.000116843 0.000111515 0.000242239 16 6 0.000169179 0.000122236 -0.000233574 17 6 -0.000306890 -0.000214666 -0.000015153 18 6 0.000138585 0.000140031 0.000252593 19 6 0.000129964 0.000073047 -0.000244663 20 1 0.000003619 -0.000000201 0.000041673 21 1 -0.000024044 -0.000031592 -0.000021848 22 6 0.000081996 0.000022983 0.000059830 23 1 -0.000069635 0.000042877 -0.000008359 24 1 -0.000037663 -0.000065409 -0.000065345 25 1 0.000080181 0.000002445 0.000012990 26 1 -0.000026869 -0.000013062 0.000021179 27 1 -0.000012562 0.000001216 -0.000027818 28 1 0.000001875 0.000022598 0.000003640 29 8 -0.000005446 -0.000008542 -0.000007840 30 1 -0.000011098 -0.000011355 0.000002371 31 1 0.000000886 -0.000014063 0.000001167 32 1 -0.000008426 -0.000003429 0.000000006 33 1 -0.000014820 0.000021795 0.000009472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000306890 RMS 0.000081093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000192243 RMS 0.000037837 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.76D-06 DEPred=-5.49D-07 R= 3.21D+00 TightC=F SS= 1.41D+00 RLast= 5.30D-02 DXNew= 5.0454D-01 1.5906D-01 Trust test= 3.21D+00 RLast= 5.30D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 1 1 1 0 Eigenvalues --- 0.00042 0.01189 0.01541 0.01554 0.01585 Eigenvalues --- 0.01810 0.02025 0.02073 0.02078 0.02087 Eigenvalues --- 0.02104 0.02134 0.02142 0.02151 0.02165 Eigenvalues --- 0.02170 0.02180 0.02185 0.02188 0.02195 Eigenvalues --- 0.02219 0.02253 0.02270 0.02313 0.03280 Eigenvalues --- 0.04386 0.07071 0.07205 0.10191 0.10662 Eigenvalues --- 0.15912 0.15996 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16021 0.16129 0.16546 0.17616 Eigenvalues --- 0.21733 0.22024 0.22087 0.22438 0.23029 Eigenvalues --- 0.23482 0.24056 0.24916 0.25000 0.25000 Eigenvalues --- 0.25005 0.25032 0.25285 0.26136 0.31765 Eigenvalues --- 0.33945 0.34091 0.34095 0.34115 0.34211 Eigenvalues --- 0.34841 0.35027 0.35106 0.35167 0.35335 Eigenvalues --- 0.35397 0.35455 0.35480 0.35846 0.37076 Eigenvalues --- 0.41716 0.41943 0.42156 0.42833 0.43769 Eigenvalues --- 0.44453 0.44775 0.46026 0.46149 0.46389 Eigenvalues --- 0.47349 0.47659 0.48413 0.51211 0.53105 Eigenvalues --- 0.53809 0.64989 0.74594 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.18266290D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.59134 -0.39468 -1.06805 0.60433 0.26706 Iteration 1 RMS(Cart)= 0.00320052 RMS(Int)= 0.00001201 Iteration 2 RMS(Cart)= 0.00001263 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66746 0.00000 -0.00003 0.00002 -0.00001 2.66745 R2 2.05929 0.00000 -0.00002 0.00001 -0.00001 2.05928 R3 2.07180 0.00000 -0.00001 0.00001 -0.00001 2.07180 R4 2.07182 -0.00003 0.00002 -0.00006 -0.00004 2.07178 R5 2.58681 0.00001 0.00001 0.00003 0.00004 2.58685 R6 2.65973 -0.00001 0.00001 -0.00003 -0.00002 2.65972 R7 2.61571 0.00000 -0.00003 0.00004 0.00001 2.61572 R8 2.63320 0.00000 -0.00002 0.00001 -0.00001 2.63319 R9 2.56253 0.00001 0.00002 0.00001 0.00003 2.56257 R10 2.65482 0.00000 0.00002 -0.00001 0.00001 2.65483 R11 2.77639 -0.00001 -0.00002 -0.00002 -0.00004 2.77636 R12 2.60957 -0.00001 -0.00001 -0.00002 -0.00003 2.60954 R13 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R14 2.65095 0.00000 0.00001 0.00001 0.00002 2.65096 R15 2.04994 -0.00001 -0.00001 0.00000 -0.00001 2.04993 R16 2.04905 -0.00001 0.00000 -0.00003 -0.00002 2.04903 R17 2.41064 0.00000 0.00002 -0.00002 0.00000 2.41063 R18 2.07176 0.00000 -0.00001 0.00000 0.00000 2.07176 R19 2.66204 -0.00001 0.00001 -0.00004 -0.00003 2.66202 R20 2.64227 0.00016 0.00036 0.00013 0.00049 2.64276 R21 2.64441 -0.00014 -0.00034 -0.00013 -0.00047 2.64394 R22 2.62273 -0.00014 -0.00033 -0.00011 -0.00044 2.62229 R23 2.05138 0.00000 0.00001 0.00000 0.00001 2.05139 R24 2.64174 0.00019 0.00051 0.00011 0.00062 2.64236 R25 2.05517 -0.00001 -0.00002 0.00000 -0.00001 2.05515 R26 2.63810 -0.00019 -0.00050 -0.00010 -0.00060 2.63750 R27 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R28 2.62753 0.00014 0.00035 0.00011 0.00046 2.62799 R29 2.05520 0.00003 0.00001 0.00002 0.00003 2.05524 R30 2.05292 -0.00002 -0.00002 -0.00002 -0.00004 2.05288 R31 2.07145 -0.00008 -0.00013 -0.00003 -0.00017 2.07128 R32 2.06735 -0.00009 0.00000 -0.00010 -0.00010 2.06725 R33 2.06678 -0.00007 -0.00009 -0.00006 -0.00015 2.06663 R34 1.83575 0.00001 0.00000 0.00001 0.00001 1.83576 A1 1.85598 0.00000 0.00000 0.00000 0.00000 1.85598 A2 1.93558 0.00000 0.00001 0.00000 0.00001 1.93559 A3 1.93614 0.00000 0.00002 0.00001 0.00003 1.93618 A4 1.91372 0.00000 0.00015 -0.00011 0.00004 1.91376 A5 1.91303 0.00000 -0.00008 0.00002 -0.00005 1.91298 A6 1.90873 0.00000 -0.00010 0.00008 -0.00003 1.90871 A7 2.04436 0.00004 -0.00005 0.00021 0.00016 2.04452 A8 1.97849 -0.00002 0.00002 -0.00012 -0.00010 1.97839 A9 2.20294 0.00003 -0.00003 0.00015 0.00011 2.20306 A10 2.10175 0.00000 0.00001 -0.00003 -0.00001 2.10174 A11 2.09673 0.00000 0.00001 0.00000 0.00002 2.09675 A12 2.08371 -0.00001 0.00000 -0.00006 -0.00006 2.08366 A13 2.10274 0.00001 -0.00002 0.00005 0.00004 2.10277 A14 2.07682 0.00000 -0.00002 0.00002 0.00000 2.07682 A15 2.08592 0.00000 0.00001 0.00000 0.00001 2.08594 A16 2.12043 0.00000 0.00001 -0.00002 -0.00001 2.12042 A17 2.10588 0.00000 0.00000 -0.00001 0.00000 2.10588 A18 2.05514 0.00000 -0.00002 0.00001 -0.00001 2.05513 A19 2.12216 0.00000 0.00002 0.00000 0.00001 2.12217 A20 2.10200 0.00000 0.00001 0.00000 0.00001 2.10201 A21 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A22 2.08150 0.00000 -0.00001 0.00000 -0.00001 2.08149 A23 2.08317 0.00000 -0.00002 0.00002 0.00000 2.08317 A24 2.10527 0.00001 0.00003 0.00002 0.00005 2.10532 A25 2.09475 -0.00001 -0.00001 -0.00004 -0.00005 2.09470 A26 2.11763 0.00000 0.00001 -0.00002 -0.00001 2.11761 A27 2.03164 0.00001 -0.00001 0.00004 0.00003 2.03167 A28 2.13382 0.00000 -0.00001 -0.00002 -0.00002 2.13379 A29 2.07013 -0.00003 0.00000 -0.00009 -0.00009 2.07005 A30 2.05719 -0.00003 -0.00006 -0.00013 -0.00019 2.05700 A31 2.15200 0.00003 0.00011 0.00009 0.00019 2.15220 A32 2.07348 0.00000 -0.00005 0.00004 -0.00001 2.07347 A33 2.10202 -0.00002 -0.00006 -0.00001 -0.00007 2.10195 A34 2.06582 -0.00002 -0.00006 -0.00013 -0.00019 2.06564 A35 2.11520 0.00004 0.00012 0.00014 0.00026 2.11546 A36 2.11492 0.00000 0.00004 -0.00001 0.00003 2.11496 A37 2.08542 0.00003 0.00007 0.00015 0.00022 2.08564 A38 2.08280 -0.00004 -0.00011 -0.00014 -0.00025 2.08255 A39 2.05993 0.00000 0.00000 -0.00001 -0.00001 2.05992 A40 2.11015 -0.00009 -0.00094 0.00012 -0.00082 2.10933 A41 2.11260 0.00009 0.00095 -0.00012 0.00083 2.11343 A42 2.11747 0.00000 -0.00006 0.00004 -0.00002 2.11745 A43 2.08184 0.00004 0.00017 0.00010 0.00027 2.08211 A44 2.08386 -0.00004 -0.00011 -0.00014 -0.00025 2.08361 A45 2.09793 0.00001 0.00012 -0.00005 0.00007 2.09800 A46 2.08717 0.00003 0.00014 0.00010 0.00024 2.08742 A47 2.09768 -0.00004 -0.00027 -0.00005 -0.00031 2.09737 A48 1.93843 0.00004 0.00042 -0.00012 0.00030 1.93873 A49 1.94151 -0.00006 -0.00047 0.00014 -0.00034 1.94117 A50 1.94198 0.00005 0.00022 -0.00001 0.00021 1.94219 A51 1.87441 0.00002 -0.00016 0.00018 0.00003 1.87444 A52 1.87704 -0.00004 0.00020 -0.00022 -0.00002 1.87701 A53 1.88759 0.00000 -0.00021 0.00003 -0.00018 1.88741 A54 1.87177 0.00001 -0.00005 0.00014 0.00009 1.87186 D1 -3.13604 0.00000 0.00020 -0.00009 0.00012 -3.13592 D2 -1.05656 0.00000 0.00039 -0.00022 0.00017 -1.05639 D3 1.06818 0.00000 0.00028 -0.00012 0.00016 1.06834 D4 3.12898 0.00001 -0.00027 0.00014 -0.00013 3.12885 D5 -0.01055 0.00001 -0.00036 0.00014 -0.00021 -0.01077 D6 -3.13986 0.00000 -0.00014 -0.00006 -0.00021 -3.14006 D7 0.00007 0.00000 -0.00004 -0.00001 -0.00005 0.00002 D8 -0.00020 0.00000 -0.00006 -0.00006 -0.00013 -0.00032 D9 3.13973 0.00000 0.00004 -0.00001 0.00003 3.13976 D10 3.14112 0.00000 0.00007 0.00001 0.00008 3.14120 D11 -0.00087 0.00000 -0.00002 0.00013 0.00011 -0.00076 D12 0.00173 0.00000 -0.00003 0.00001 -0.00001 0.00172 D13 -3.14026 0.00000 -0.00012 0.00013 0.00001 -3.14025 D14 -0.00201 0.00000 0.00009 0.00007 0.00016 -0.00185 D15 3.13483 0.00000 0.00021 -0.00002 0.00019 3.13502 D16 3.14126 0.00000 -0.00001 0.00002 0.00000 3.14127 D17 -0.00509 0.00000 0.00011 -0.00007 0.00003 -0.00506 D18 -0.00989 0.00000 -0.00006 -0.00002 -0.00009 -0.00997 D19 3.13004 0.00000 0.00004 0.00003 0.00007 3.13011 D20 0.00272 0.00000 -0.00003 -0.00003 -0.00007 0.00265 D21 -3.14060 0.00000 -0.00005 0.00002 -0.00002 -3.14062 D22 -3.13402 0.00000 -0.00015 0.00006 -0.00009 -3.13411 D23 0.00585 0.00000 -0.00017 0.00012 -0.00005 0.00580 D24 -3.11790 0.00001 -0.00048 -0.00075 -0.00124 -3.11914 D25 0.00862 -0.00002 -0.00095 -0.00072 -0.00167 0.00695 D26 0.01882 0.00001 -0.00037 -0.00084 -0.00121 0.01761 D27 -3.13785 -0.00002 -0.00083 -0.00082 -0.00164 -3.13949 D28 -0.00121 0.00000 -0.00006 -0.00002 -0.00007 -0.00128 D29 3.14156 0.00000 -0.00003 -0.00005 -0.00008 3.14148 D30 -3.14101 0.00000 -0.00004 -0.00007 -0.00012 -3.14113 D31 0.00176 0.00000 -0.00002 -0.00011 -0.00012 0.00164 D32 -0.00103 0.00000 0.00009 0.00003 0.00011 -0.00092 D33 3.14095 0.00000 0.00018 -0.00009 0.00008 3.14104 D34 3.13940 0.00000 0.00006 0.00006 0.00011 3.13951 D35 -0.00180 0.00000 0.00015 -0.00006 0.00009 -0.00171 D36 -3.10703 -0.00003 -0.00022 -0.00027 -0.00049 -3.10752 D37 0.05052 0.00000 0.00027 -0.00030 -0.00003 0.05049 D38 -2.48137 -0.00001 -0.00060 -0.00082 -0.00143 -2.48279 D39 0.69494 -0.00001 -0.00044 -0.00088 -0.00132 0.69362 D40 3.13454 0.00000 -0.00013 0.00009 -0.00005 3.13449 D41 0.01071 0.00000 -0.00005 -0.00004 -0.00009 0.01062 D42 -0.04016 0.00000 -0.00029 0.00015 -0.00014 -0.04031 D43 3.11919 0.00000 -0.00021 0.00002 -0.00018 3.11901 D44 3.13183 0.00000 0.00022 -0.00003 0.00019 3.13202 D45 0.02058 0.00000 0.00024 -0.00015 0.00009 0.02066 D46 0.02526 0.00001 0.00039 -0.00009 0.00030 0.02556 D47 -3.08599 0.00000 0.00041 -0.00021 0.00020 -3.08580 D48 0.03040 0.00000 -0.00006 -0.00010 -0.00015 0.03025 D49 -3.12099 0.00000 -0.00024 0.00001 -0.00023 -3.12122 D50 -3.12946 0.00000 -0.00015 0.00003 -0.00012 -3.12958 D51 0.00233 0.00000 -0.00033 0.00013 -0.00020 0.00214 D52 -0.00490 0.00000 0.00030 -0.00002 0.00028 -0.00462 D53 3.10299 0.00000 0.00069 -0.00038 0.00031 3.10329 D54 -3.13671 0.00000 0.00048 -0.00013 0.00036 -3.13636 D55 -0.02883 0.00000 0.00087 -0.00049 0.00038 -0.02845 D56 -0.01015 0.00000 -0.00020 0.00008 -0.00012 -0.01028 D57 3.12418 0.00000 -0.00048 0.00022 -0.00026 3.12392 D58 -3.11799 0.00000 -0.00055 0.00044 -0.00011 -3.11810 D59 0.01635 0.00000 -0.00083 0.00058 -0.00025 0.01609 D60 -1.48337 0.00000 0.00912 0.00282 0.01194 -1.47143 D61 0.60345 0.00001 0.00889 0.00306 0.01195 0.61540 D62 2.70936 0.00000 0.00844 0.00319 0.01163 2.72099 D63 1.62349 0.00000 0.00950 0.00244 0.01195 1.63544 D64 -2.57287 0.00001 0.00927 0.00269 0.01196 -2.56091 D65 -0.46696 0.00000 0.00882 0.00282 0.01164 -0.45532 D66 -0.00020 0.00000 -0.00014 -0.00003 -0.00017 -0.00038 D67 3.11086 0.00000 -0.00016 0.00010 -0.00006 3.11081 D68 -3.13453 0.00000 0.00014 -0.00017 -0.00003 -3.13457 D69 -0.02347 0.00000 0.00012 -0.00004 0.00008 -0.02339 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.017142 0.001800 NO RMS Displacement 0.003200 0.001200 NO Predicted change in Energy=-3.623470D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002015 0.000405 -0.001571 2 8 0 0.001049 -0.002362 1.409982 3 6 0 1.218772 -0.001679 2.035312 4 6 0 1.124826 0.011890 3.439569 5 6 0 2.280534 0.016115 4.217998 6 6 0 3.531779 0.004372 3.579306 7 6 0 3.618814 -0.007982 2.201199 8 6 0 2.456506 -0.010547 1.415729 9 1 0 2.532752 -0.019752 0.334153 10 1 0 4.587999 -0.016909 1.714023 11 1 0 4.417920 0.006989 4.204531 12 6 0 2.166657 0.038721 5.682587 13 7 0 3.201470 0.067699 6.427982 14 6 0 3.026729 0.046074 7.825614 15 6 0 3.887988 0.825888 8.604003 16 6 0 3.758169 0.850983 9.985346 17 6 0 2.793508 0.075551 10.635969 18 6 0 1.957764 -0.723313 9.854084 19 6 0 2.066706 -0.743504 8.467832 20 1 0 1.425762 -1.393784 7.879225 21 1 0 1.211150 -1.347400 10.339801 22 6 0 2.691008 0.070811 12.139998 23 1 0 3.395764 -0.643519 12.580939 24 1 0 2.921024 1.056214 12.555667 25 1 0 1.686778 -0.211344 12.468476 26 1 0 4.423845 1.477518 10.574476 27 1 0 4.643986 1.419270 8.099249 28 1 0 1.149879 0.044530 6.092542 29 8 0 -0.098529 0.022554 4.024518 30 1 0 -0.758588 0.027915 3.311785 31 1 0 -1.043477 0.005297 -0.308857 32 1 0 0.504815 0.893615 -0.390602 33 1 0 0.496808 -0.895462 -0.394715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.411556 0.000000 3 C 2.372635 1.368900 0.000000 4 C 3.619708 2.319979 1.407462 0.000000 5 C 4.795483 3.616815 2.427298 1.393424 0.000000 6 C 5.028115 4.143920 2.781000 2.411018 1.404877 7 C 4.234797 3.703280 2.405776 2.784589 2.420547 8 C 2.834323 2.455477 1.384177 2.422768 2.807915 9 H 2.552988 2.750860 2.149607 3.409819 3.892191 10 H 4.896408 4.597038 3.384545 3.869355 3.405198 11 H 6.098488 5.226695 3.865247 3.380779 2.137448 12 C 6.082500 4.790272 3.768652 2.473310 1.469184 13 N 7.181936 5.952137 4.819902 3.639530 2.394747 14 C 8.391413 7.093477 6.066184 4.780773 3.684101 15 C 9.478297 8.218773 7.138437 5.913462 4.740958 16 C 10.703770 9.401118 8.389197 7.105334 6.011881 17 C 10.997970 9.639644 8.743973 7.387606 6.438713 18 C 10.073860 8.697779 7.886702 6.510016 5.693541 19 C 8.749122 7.391176 6.530437 5.171188 4.322480 20 H 8.128823 6.768823 6.011000 4.666586 4.015350 21 H 10.498693 9.111264 8.412821 7.033372 6.362329 22 C 12.435970 11.062300 10.211632 8.840468 7.932816 23 H 13.048055 11.692966 10.787099 9.442000 8.462721 24 H 12.935208 11.570356 10.709560 9.349877 8.426670 25 H 12.585124 11.188193 10.445761 9.049132 8.274943 26 H 11.557994 10.282953 9.240014 7.996155 6.865443 27 H 9.443747 8.265845 7.107920 6.006482 4.755929 28 H 6.201432 4.821658 4.058079 2.653292 2.189316 29 O 4.027406 2.616551 2.385962 1.356051 2.386926 30 H 3.399647 2.048126 2.353766 1.887812 3.171376 31 H 1.089725 2.011343 3.257752 4.330390 5.616189 32 H 1.096347 2.073320 2.682600 3.978953 5.016212 33 H 1.096339 2.073725 2.687956 3.989915 5.028893 6 7 8 9 10 6 C 0.000000 7 C 1.380908 0.000000 8 C 2.416092 1.402830 0.000000 9 H 3.395535 2.159984 1.084299 0.000000 10 H 2.143673 1.084776 2.152274 2.475497 0.000000 11 H 1.084508 2.156880 3.409526 4.305159 2.496423 12 C 2.507694 3.772400 4.276975 5.361267 4.649246 13 N 2.868461 4.248011 5.067916 6.131034 4.914370 14 C 4.276440 5.655751 6.435447 7.508017 6.308175 15 C 5.103856 6.462483 7.376994 8.422718 6.976542 16 C 6.465706 7.832636 8.710620 9.767566 8.358028 17 C 7.095533 8.475461 9.226798 10.305556 9.101091 18 C 6.509984 7.863678 8.483078 9.563195 8.583573 19 C 5.157852 6.497747 7.100797 8.179104 7.245605 20 H 4.987930 6.242588 6.689735 7.748645 7.064364 21 H 7.274400 8.592306 9.109179 10.179502 9.358277 22 C 8.602137 9.982322 10.727141 11.807253 10.597510 23 H 9.025943 10.401570 11.222512 12.292991 10.950065 24 H 9.058391 10.432374 11.200535 12.274928 11.021418 25 H 9.081184 10.449455 11.081337 12.165286 11.140608 26 H 7.204051 8.542046 9.485115 10.520564 8.987096 27 H 4.865061 6.154268 7.176272 8.174644 6.544987 28 H 3.462863 4.608790 4.856222 5.922459 5.567393 29 O 3.657551 4.140539 3.651723 4.532574 5.225274 30 H 4.298765 4.516231 3.732738 4.438636 5.580398 31 H 6.004230 5.295046 3.901836 3.633663 5.983816 32 H 5.070842 4.150579 2.808815 2.339239 4.683043 33 H 5.080708 4.156118 2.810907 2.333064 4.685774 11 12 13 14 15 11 H 0.000000 12 C 2.693296 0.000000 13 N 2.535187 1.275653 0.000000 14 C 3.879327 2.309186 1.408679 0.000000 15 C 4.506304 3.480989 2.404417 1.398487 0.000000 16 C 5.879237 4.659014 3.684873 2.418125 1.387657 17 C 6.633763 4.993024 4.227723 2.820170 2.426886 18 C 6.205092 4.245671 3.729702 2.418540 2.772813 19 C 4.926173 2.894729 2.471179 1.399115 2.408029 20 H 4.941513 2.725108 2.719407 2.153871 3.393347 21 H 7.054026 4.952167 4.611529 3.399888 3.860264 22 C 8.121449 6.478745 5.734780 4.327498 3.808696 23 H 8.463579 7.040129 6.196972 4.819216 4.268192 24 H 8.548863 6.988819 6.213239 4.837868 4.074767 25 H 8.706297 6.807431 6.233757 4.839206 4.566764 26 H 6.537484 5.576344 4.547000 3.399590 2.143486 27 H 4.149033 3.726034 2.588577 2.139173 1.085547 28 H 3.774399 1.096328 2.078961 2.554624 3.796735 29 O 4.520062 2.807227 4.082728 4.920987 6.124487 30 H 5.252968 3.765353 5.039279 5.890977 7.087666 31 H 7.085022 6.797314 7.962943 9.096035 10.219187 32 H 6.100307 6.354226 7.378833 8.636236 9.610066 33 H 6.110859 6.371396 7.402166 8.652213 9.769343 16 17 18 19 20 16 C 0.000000 17 C 1.398275 0.000000 18 C 2.395223 1.395706 0.000000 19 C 2.776019 2.428973 1.390673 0.000000 20 H 3.861974 3.410177 2.152354 1.086338 0.000000 21 H 3.383169 2.148572 1.087584 2.144979 2.470353 22 C 2.527850 1.507526 2.528574 3.812829 4.679752 23 H 3.016948 2.159325 3.083820 4.323661 5.152661 24 H 2.710993 2.159445 3.375372 4.547443 5.487022 25 H 3.403694 2.159918 2.677796 4.053726 4.746317 26 H 1.087541 2.151114 3.382924 3.863547 4.949470 27 H 2.159858 3.415377 3.858225 3.384644 4.280029 28 H 4.754731 4.831687 3.923195 2.665252 2.310215 29 O 7.147858 7.216506 6.226435 5.001812 4.380438 30 H 8.100306 8.140229 7.123524 5.929772 5.258719 31 H 11.390417 11.598129 10.621849 9.341531 8.665982 32 H 10.874118 11.291263 10.472780 9.142840 8.629622 33 H 11.019628 11.309008 10.353835 9.001800 8.340825 21 22 23 24 25 21 H 0.000000 22 C 2.728006 0.000000 23 H 3.207910 1.096073 0.000000 24 H 3.689322 1.093941 1.764967 0.000000 25 H 2.459290 1.093613 1.766368 1.771347 0.000000 26 H 4.284466 2.726244 3.095422 2.522119 3.732430 27 H 4.945594 4.686163 5.089077 4.791667 5.522150 28 H 4.469947 6.240793 6.900486 6.777348 6.403614 29 O 6.593544 8.581658 9.266395 9.108603 8.633797 30 H 7.427272 9.478339 10.179720 10.002316 9.480615 31 H 10.968456 12.997102 13.648247 13.502506 13.067573 32 H 10.984653 12.746466 13.378387 13.170816 12.960474 33 H 10.767746 12.761944 13.297932 13.319094 12.936218 26 27 28 29 30 26 H 0.000000 27 H 2.485680 0.000000 28 H 5.732368 4.257413 0.000000 29 O 8.091399 6.406691 2.415725 0.000000 30 H 9.039118 7.351428 3.372705 0.971441 0.000000 31 H 12.268088 10.249039 6.766850 4.435241 3.631903 32 H 11.659018 9.459737 6.570252 4.540491 4.006656 33 H 11.890156 9.731623 6.587457 4.552670 4.020794 31 32 33 31 H 0.000000 32 H 1.786896 0.000000 33 H 1.786398 1.789100 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 5.922779 -0.950249 -0.186661 2 8 0 4.539842 -1.231813 -0.213060 3 6 0 3.684438 -0.177605 -0.037506 4 6 0 2.326998 -0.545134 -0.094326 5 6 0 1.333893 0.419233 0.064957 6 6 0 1.710542 1.754845 0.283940 7 6 0 3.043721 2.110686 0.337949 8 6 0 4.045023 1.141590 0.176147 9 1 0 5.089751 1.428622 0.219283 10 1 0 3.328075 3.143749 0.507247 11 1 0 0.921291 2.488547 0.406103 12 6 0 -0.078792 0.021855 -0.005121 13 7 0 -1.015710 0.879671 0.111622 14 6 0 -2.350172 0.429786 0.077153 15 6 0 -3.293062 1.230431 -0.575297 16 6 0 -4.621027 0.834541 -0.648600 17 6 0 -5.057848 -0.349130 -0.045871 18 6 0 -4.116409 -1.127371 0.629428 19 6 0 -2.779528 -0.749941 0.694746 20 1 0 -2.067922 -1.354851 1.249573 21 1 0 -4.436748 -2.043689 1.119920 22 6 0 -6.511149 -0.747601 -0.087985 23 1 0 -7.075825 -0.264830 0.717899 24 1 0 -6.975084 -0.453606 -1.034049 25 1 0 -6.629825 -1.828548 0.028026 26 1 0 -5.337813 1.459569 -1.176145 27 1 0 -2.955602 2.154810 -1.033616 28 1 0 -0.277961 -1.042417 -0.177143 29 8 0 1.997465 -1.843261 -0.306810 30 1 0 2.827328 -2.339597 -0.399953 31 1 0 6.432155 -1.900072 -0.347510 32 1 0 6.194012 -0.246985 -0.982795 33 1 0 6.219235 -0.533424 0.783046 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4381881 0.1490369 0.1375953 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1176.8879382743 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 300 RedAO= T EigKep= 3.49D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/264039/Gau-23328.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000090 -0.000001 -0.000009 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(RM062X) = -785.475699804 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0085 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017110 -0.000035866 0.000001639 2 8 0.000004471 0.000009306 -0.000000949 3 6 -0.000002381 -0.000011727 -0.000012002 4 6 -0.000009976 -0.000008421 0.000008131 5 6 -0.000004365 -0.000000437 0.000006237 6 6 -0.000001955 0.000016149 -0.000003272 7 6 -0.000000875 0.000003139 0.000002401 8 6 -0.000013484 0.000002674 -0.000002254 9 1 -0.000005690 0.000004423 -0.000005265 10 1 -0.000005803 0.000011916 -0.000002087 11 1 -0.000001721 0.000006125 -0.000000673 12 6 -0.000010173 -0.000021087 -0.000015707 13 7 0.000026285 0.000029510 0.000000102 14 6 -0.000106237 -0.000087935 -0.000000722 15 6 0.000047158 0.000051112 0.000106679 16 6 0.000059646 0.000046055 -0.000104111 17 6 -0.000076713 -0.000061285 0.000001204 18 6 0.000053680 0.000041732 0.000102941 19 6 0.000047519 0.000026246 -0.000092177 20 1 0.000006324 -0.000004888 0.000021373 21 1 -0.000009269 -0.000012564 -0.000009812 22 6 0.000024170 0.000023132 0.000022162 23 1 -0.000026188 0.000010711 -0.000012246 24 1 -0.000015045 -0.000026842 -0.000022297 25 1 0.000032560 -0.000007390 0.000002880 26 1 -0.000017060 0.000000963 0.000014032 27 1 -0.000010402 0.000000667 -0.000017641 28 1 0.000003031 0.000013948 -0.000004468 29 8 0.000006575 -0.000008885 0.000005788 30 1 0.000005698 -0.000010438 0.000000286 31 1 -0.000002840 -0.000009185 0.000001476 32 1 -0.000010044 0.000000321 -0.000000378 33 1 -0.000004005 0.000008821 0.000008731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106679 RMS 0.000031981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000069187 RMS 0.000015445 Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -7.11D-07 DEPred=-3.62D-07 R= 1.96D+00 Trust test= 1.96D+00 RLast= 2.93D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00041 0.01158 0.01540 0.01562 0.01596 Eigenvalues --- 0.01811 0.02044 0.02077 0.02082 0.02088 Eigenvalues --- 0.02125 0.02135 0.02142 0.02152 0.02167 Eigenvalues --- 0.02173 0.02183 0.02187 0.02192 0.02195 Eigenvalues --- 0.02219 0.02255 0.02270 0.02325 0.03307 Eigenvalues --- 0.04358 0.07074 0.07401 0.10204 0.10682 Eigenvalues --- 0.14736 0.15996 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16005 0.16009 0.16137 0.16333 0.16753 Eigenvalues --- 0.21106 0.22026 0.22084 0.22238 0.22985 Eigenvalues --- 0.23484 0.24057 0.24916 0.25000 0.25000 Eigenvalues --- 0.25003 0.25034 0.25808 0.26959 0.31819 Eigenvalues --- 0.33954 0.34093 0.34095 0.34129 0.34232 Eigenvalues --- 0.34847 0.35037 0.35105 0.35167 0.35341 Eigenvalues --- 0.35397 0.35455 0.35492 0.35833 0.37044 Eigenvalues --- 0.39816 0.41723 0.41957 0.42357 0.42850 Eigenvalues --- 0.43769 0.44578 0.44848 0.46028 0.46162 Eigenvalues --- 0.46716 0.47422 0.47728 0.48413 0.51318 Eigenvalues --- 0.53120 0.53862 0.74664 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-6.91447284D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11861 0.23466 -0.79750 0.46276 -0.01852 Iteration 1 RMS(Cart)= 0.00111100 RMS(Int)= 0.00000121 Iteration 2 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66745 -0.00001 -0.00002 0.00000 -0.00002 2.66744 R2 2.05928 0.00000 -0.00001 0.00000 0.00000 2.05928 R3 2.07180 0.00000 0.00000 0.00000 0.00001 2.07180 R4 2.07178 -0.00002 -0.00002 -0.00002 -0.00004 2.07174 R5 2.58685 -0.00002 -0.00001 -0.00002 -0.00002 2.58682 R6 2.65972 0.00001 0.00001 0.00000 0.00002 2.65974 R7 2.61572 -0.00001 -0.00002 0.00000 -0.00003 2.61569 R8 2.63319 0.00000 -0.00001 0.00000 -0.00001 2.63318 R9 2.56257 -0.00001 -0.00001 0.00000 -0.00001 2.56256 R10 2.65483 0.00000 0.00001 0.00000 0.00000 2.65484 R11 2.77636 0.00000 0.00000 -0.00002 -0.00002 2.77633 R12 2.60954 0.00000 -0.00001 0.00000 0.00000 2.60953 R13 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R14 2.65096 0.00000 0.00001 0.00000 0.00000 2.65097 R15 2.04993 0.00000 -0.00001 0.00000 -0.00001 2.04992 R16 2.04903 0.00000 0.00000 0.00000 0.00001 2.04904 R17 2.41063 0.00002 0.00002 0.00000 0.00002 2.41066 R18 2.07176 0.00000 -0.00001 -0.00001 -0.00001 2.07175 R19 2.66202 0.00002 0.00002 0.00001 0.00004 2.66205 R20 2.64276 0.00007 0.00022 0.00004 0.00027 2.64302 R21 2.64394 -0.00005 -0.00021 -0.00002 -0.00023 2.64371 R22 2.62229 -0.00006 -0.00018 -0.00006 -0.00024 2.62205 R23 2.05139 0.00000 0.00000 0.00000 0.00000 2.05139 R24 2.64236 0.00006 0.00027 0.00002 0.00029 2.64264 R25 2.05515 0.00000 -0.00001 0.00000 -0.00001 2.05515 R26 2.63750 -0.00006 -0.00027 -0.00001 -0.00028 2.63722 R27 2.84881 -0.00001 0.00000 -0.00003 -0.00003 2.84878 R28 2.62799 0.00006 0.00021 0.00003 0.00024 2.62823 R29 2.05524 0.00001 0.00002 0.00001 0.00003 2.05526 R30 2.05288 -0.00001 -0.00002 -0.00001 -0.00003 2.05285 R31 2.07128 -0.00003 -0.00008 -0.00001 -0.00009 2.07119 R32 2.06725 -0.00004 -0.00006 -0.00002 -0.00009 2.06716 R33 2.06663 -0.00002 -0.00007 -0.00001 -0.00007 2.06656 R34 1.83576 0.00000 -0.00001 0.00000 0.00000 1.83575 A1 1.85598 0.00000 0.00000 -0.00001 0.00000 1.85598 A2 1.93559 0.00000 -0.00001 0.00001 0.00000 1.93559 A3 1.93618 0.00000 0.00002 -0.00002 -0.00001 1.93617 A4 1.91376 0.00000 0.00003 -0.00005 -0.00002 1.91374 A5 1.91298 0.00000 -0.00002 0.00003 0.00001 1.91299 A6 1.90871 0.00000 -0.00002 0.00003 0.00001 1.90872 A7 2.04452 -0.00003 -0.00005 -0.00003 -0.00008 2.04444 A8 1.97839 0.00002 0.00004 0.00001 0.00004 1.97843 A9 2.20306 -0.00002 -0.00004 -0.00001 -0.00006 2.20300 A10 2.10174 0.00001 0.00001 0.00001 0.00002 2.10176 A11 2.09675 0.00000 0.00001 -0.00001 0.00000 2.09675 A12 2.08366 0.00001 0.00001 0.00000 0.00001 2.08367 A13 2.10277 -0.00001 -0.00002 0.00001 -0.00001 2.10276 A14 2.07682 0.00000 -0.00002 0.00001 -0.00001 2.07681 A15 2.08594 0.00000 0.00000 -0.00001 -0.00001 2.08593 A16 2.12042 0.00000 0.00001 0.00000 0.00001 2.12043 A17 2.10588 0.00000 0.00000 0.00000 0.00000 2.10588 A18 2.05513 0.00000 -0.00001 0.00000 -0.00001 2.05512 A19 2.12217 0.00000 0.00001 0.00000 0.00001 2.12218 A20 2.10201 0.00000 0.00001 0.00000 0.00001 2.10202 A21 2.09969 0.00000 0.00000 0.00001 0.00001 2.09970 A22 2.08149 0.00000 -0.00001 -0.00001 -0.00002 2.08147 A23 2.08317 0.00000 -0.00001 0.00000 -0.00001 2.08315 A24 2.10532 0.00000 0.00001 -0.00001 0.00000 2.10531 A25 2.09470 0.00001 0.00001 0.00001 0.00002 2.09472 A26 2.11761 0.00000 0.00002 -0.00001 0.00001 2.11762 A27 2.03167 0.00000 -0.00001 -0.00001 -0.00002 2.03166 A28 2.13379 0.00000 -0.00001 0.00002 0.00001 2.13380 A29 2.07005 0.00002 0.00003 0.00004 0.00007 2.07011 A30 2.05700 -0.00004 -0.00008 -0.00015 -0.00023 2.05677 A31 2.15220 0.00004 0.00010 0.00013 0.00023 2.15243 A32 2.07347 0.00000 -0.00002 0.00002 0.00000 2.07347 A33 2.10195 0.00000 -0.00003 0.00002 -0.00001 2.10194 A34 2.06564 -0.00002 -0.00008 -0.00010 -0.00018 2.06545 A35 2.11546 0.00002 0.00011 0.00008 0.00019 2.11565 A36 2.11496 0.00000 0.00002 -0.00003 -0.00001 2.11494 A37 2.08564 0.00002 0.00011 0.00008 0.00019 2.08583 A38 2.08255 -0.00002 -0.00013 -0.00005 -0.00018 2.08237 A39 2.05992 0.00000 -0.00001 0.00002 0.00001 2.05993 A40 2.10933 -0.00001 -0.00036 0.00010 -0.00025 2.10907 A41 2.11343 0.00000 0.00037 -0.00012 0.00025 2.11368 A42 2.11745 0.00000 -0.00001 0.00001 0.00001 2.11745 A43 2.08211 0.00002 0.00013 0.00003 0.00016 2.08227 A44 2.08361 -0.00002 -0.00013 -0.00004 -0.00017 2.08344 A45 2.09800 0.00000 0.00004 -0.00004 0.00000 2.09800 A46 2.08742 0.00002 0.00011 0.00008 0.00018 2.08760 A47 2.09737 -0.00002 -0.00015 -0.00004 -0.00019 2.09718 A48 1.93873 0.00000 0.00017 -0.00012 0.00005 1.93878 A49 1.94117 -0.00001 -0.00021 0.00012 -0.00008 1.94109 A50 1.94219 0.00001 0.00012 -0.00005 0.00007 1.94226 A51 1.87444 0.00001 0.00004 0.00008 0.00011 1.87455 A52 1.87701 -0.00002 -0.00005 -0.00006 -0.00011 1.87690 A53 1.88741 0.00000 -0.00007 0.00003 -0.00004 1.88737 A54 1.87186 -0.00001 -0.00008 0.00004 -0.00003 1.87182 D1 -3.13592 0.00000 -0.00001 -0.00023 -0.00024 -3.13616 D2 -1.05639 -0.00001 0.00002 -0.00029 -0.00027 -1.05665 D3 1.06834 0.00000 0.00000 -0.00025 -0.00025 1.06809 D4 3.12885 0.00001 0.00002 0.00027 0.00029 3.12914 D5 -0.01077 0.00001 -0.00001 0.00029 0.00028 -0.01049 D6 -3.14006 0.00000 -0.00008 0.00003 -0.00005 -3.14011 D7 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00001 D8 -0.00032 0.00000 -0.00005 0.00001 -0.00004 -0.00036 D9 3.13976 0.00000 0.00003 -0.00003 -0.00001 3.13976 D10 3.14120 0.00000 0.00003 -0.00001 0.00002 3.14123 D11 -0.00076 0.00000 0.00004 0.00003 0.00006 -0.00070 D12 0.00172 0.00000 -0.00001 0.00002 0.00001 0.00173 D13 -3.14025 0.00000 0.00000 0.00005 0.00005 -3.14020 D14 -0.00185 0.00000 0.00006 -0.00002 0.00004 -0.00181 D15 3.13502 0.00000 0.00006 -0.00008 -0.00003 3.13499 D16 3.14127 0.00000 -0.00001 0.00002 0.00001 3.14128 D17 -0.00506 0.00000 -0.00002 -0.00004 -0.00006 -0.00511 D18 -0.00997 0.00000 -0.00003 0.00000 -0.00003 -0.01000 D19 3.13011 0.00000 0.00005 -0.00004 0.00001 3.13012 D20 0.00265 0.00000 -0.00002 0.00000 -0.00002 0.00263 D21 -3.14062 0.00000 -0.00002 0.00003 0.00002 -3.14060 D22 -3.13411 0.00000 -0.00002 0.00007 0.00005 -3.13406 D23 0.00580 0.00000 -0.00001 0.00010 0.00009 0.00589 D24 -3.11914 0.00000 -0.00038 -0.00037 -0.00076 -3.11989 D25 0.00695 -0.00001 -0.00054 -0.00046 -0.00100 0.00596 D26 0.01761 0.00000 -0.00039 -0.00044 -0.00083 0.01678 D27 -3.13949 -0.00001 -0.00054 -0.00053 -0.00107 -3.14056 D28 -0.00128 0.00000 -0.00003 0.00002 -0.00001 -0.00129 D29 3.14148 0.00000 -0.00004 -0.00002 -0.00006 3.14143 D30 -3.14113 0.00000 -0.00004 -0.00001 -0.00005 -3.14117 D31 0.00164 0.00000 -0.00004 -0.00005 -0.00009 0.00154 D32 -0.00092 0.00000 0.00005 -0.00003 0.00001 -0.00091 D33 3.14104 0.00000 0.00004 -0.00007 -0.00003 3.14101 D34 3.13951 0.00000 0.00005 0.00001 0.00006 3.13957 D35 -0.00171 0.00000 0.00004 -0.00002 0.00002 -0.00169 D36 -3.10752 0.00000 -0.00007 0.00009 0.00002 -3.10750 D37 0.05049 0.00001 0.00009 0.00018 0.00027 0.05076 D38 -2.48279 0.00000 -0.00018 -0.00005 -0.00022 -2.48302 D39 0.69362 0.00000 -0.00029 0.00017 -0.00011 0.69351 D40 3.13449 0.00000 -0.00015 0.00012 -0.00003 3.13447 D41 0.01062 0.00000 -0.00015 0.00014 -0.00001 0.01061 D42 -0.04031 0.00000 -0.00004 -0.00009 -0.00013 -0.04043 D43 3.11901 0.00000 -0.00004 -0.00007 -0.00011 3.11890 D44 3.13202 0.00000 0.00022 -0.00020 0.00002 3.13204 D45 0.02066 0.00000 0.00016 -0.00013 0.00003 0.02069 D46 0.02556 0.00000 0.00011 0.00002 0.00013 0.02569 D47 -3.08580 0.00000 0.00005 0.00010 0.00015 -3.08565 D48 0.03025 0.00000 -0.00007 0.00009 0.00003 0.03027 D49 -3.12122 0.00000 -0.00010 0.00011 0.00001 -3.12121 D50 -3.12958 0.00000 -0.00007 0.00008 0.00001 -3.12958 D51 0.00214 0.00000 -0.00011 0.00009 -0.00001 0.00212 D52 -0.00462 0.00000 0.00010 -0.00004 0.00006 -0.00456 D53 3.10329 0.00000 0.00012 -0.00006 0.00006 3.10335 D54 -3.13636 0.00000 0.00013 -0.00005 0.00008 -3.13628 D55 -0.02845 0.00000 0.00015 -0.00007 0.00008 -0.02837 D56 -0.01028 0.00000 -0.00003 -0.00003 -0.00006 -0.01033 D57 3.12392 0.00000 -0.00011 0.00011 0.00000 3.12393 D58 -3.11810 0.00000 -0.00003 -0.00001 -0.00004 -3.11815 D59 0.01609 0.00000 -0.00011 0.00013 0.00002 0.01611 D60 -1.47143 -0.00001 0.00263 0.00108 0.00371 -1.46773 D61 0.61540 0.00000 0.00265 0.00118 0.00383 0.61923 D62 2.72099 0.00001 0.00250 0.00127 0.00377 2.72476 D63 1.63544 -0.00001 0.00264 0.00106 0.00370 1.63914 D64 -2.56091 0.00000 0.00266 0.00116 0.00382 -2.55709 D65 -0.45532 0.00000 0.00251 0.00125 0.00376 -0.45156 D66 -0.00038 0.00000 -0.00008 0.00003 -0.00004 -0.00042 D67 3.11081 0.00000 -0.00001 -0.00004 -0.00005 3.11076 D68 -3.13457 0.00000 0.00000 -0.00011 -0.00011 -3.13467 D69 -0.02339 0.00000 0.00007 -0.00018 -0.00011 -0.02350 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.004881 0.001800 NO RMS Displacement 0.001111 0.001200 YES Predicted change in Energy=-1.164556D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002347 -0.000036 -0.001805 2 8 0 0.001098 -0.002491 1.409740 3 6 0 1.218735 -0.001544 2.035208 4 6 0 1.124679 0.011952 3.439468 5 6 0 2.280327 0.016361 4.217978 6 6 0 3.531617 0.004929 3.579362 7 6 0 3.618746 -0.007324 2.201263 8 6 0 2.456495 -0.010109 1.415705 9 1 0 2.532806 -0.019207 0.334129 10 1 0 4.587955 -0.015958 1.714140 11 1 0 4.417712 0.007669 4.204651 12 6 0 2.166334 0.038919 5.682548 13 7 0 3.201102 0.067235 6.428049 14 6 0 3.026309 0.045585 7.825693 15 6 0 3.888408 0.824802 8.604004 16 6 0 3.758805 0.850059 9.985237 17 6 0 2.793505 0.075336 10.636081 18 6 0 1.957160 -0.722868 9.854428 19 6 0 2.065911 -0.743219 8.468038 20 1 0 1.424361 -1.393153 7.879737 21 1 0 1.210049 -1.346404 10.340122 22 6 0 2.691433 0.071041 12.140127 23 1 0 3.398344 -0.640965 12.581255 24 1 0 2.918570 1.057338 12.555138 25 1 0 1.688197 -0.213927 12.469086 26 1 0 4.424975 1.476010 10.574423 27 1 0 4.644748 1.417483 8.098941 28 1 0 1.149523 0.045522 6.092390 29 8 0 -0.098708 0.022325 4.024341 30 1 0 -0.758700 0.027593 3.311546 31 1 0 -1.043085 0.004428 -0.309299 32 1 0 0.504896 0.893274 -0.390938 33 1 0 0.497529 -0.895799 -0.394635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.411548 0.000000 3 C 2.372557 1.368887 0.000000 4 C 3.619688 2.320009 1.407472 0.000000 5 C 4.795418 3.616828 2.427300 1.393420 0.000000 6 C 5.027975 4.143897 2.780985 2.411010 1.404879 7 C 4.234608 3.703230 2.405756 2.784581 2.420551 8 C 2.834128 2.455416 1.384163 2.422774 2.807929 9 H 2.552733 2.750775 2.149597 3.409828 3.892210 10 H 4.896174 4.596966 3.384514 3.869343 3.405201 11 H 6.098342 5.226673 3.865232 3.380767 2.137444 12 C 6.082453 4.790288 3.768643 2.473293 1.469173 13 N 7.181893 5.952169 4.819913 3.639533 2.394750 14 C 8.391434 7.093565 6.066239 4.780825 3.684148 15 C 9.478490 8.219065 7.138563 5.913657 4.740962 16 C 10.703955 9.401402 8.389288 7.105500 6.011841 17 C 10.998221 9.639967 8.744188 7.387843 6.438856 18 C 10.074181 8.698154 7.887064 6.510353 5.693897 19 C 8.749221 7.391326 6.530627 5.171336 4.322724 20 H 8.129059 6.769083 6.011437 4.666917 4.015954 21 H 10.498891 9.111498 8.413105 7.033594 6.362647 22 C 12.436348 11.062754 10.211929 8.840796 7.932997 23 H 13.049023 11.694088 10.787895 9.442887 8.463241 24 H 12.934420 11.569563 10.708856 9.349134 8.426104 25 H 12.586142 11.189287 10.446594 9.050004 8.275533 26 H 11.558328 10.283388 9.240202 7.996436 6.865455 27 H 9.443693 8.265907 7.107747 6.006420 4.755576 28 H 6.201395 4.821659 4.058045 2.653250 2.189289 29 O 4.027477 2.616624 2.385975 1.356046 2.386910 30 H 3.399743 2.048186 2.353749 1.887783 3.171345 31 H 1.089725 2.011333 3.257695 4.330418 5.616177 32 H 1.096350 2.073318 2.682620 3.979054 5.016297 33 H 1.096318 2.073696 2.687745 3.989697 5.028579 6 7 8 9 10 6 C 0.000000 7 C 1.380906 0.000000 8 C 2.416097 1.402831 0.000000 9 H 3.395548 2.159999 1.084304 0.000000 10 H 2.143675 1.084771 2.152259 2.475496 0.000000 11 H 1.084508 2.156881 3.409531 4.305175 2.496435 12 C 2.507697 3.772398 4.276978 5.361275 4.649250 13 N 2.868473 4.248025 5.067940 6.131065 4.914390 14 C 4.276484 5.655793 6.435505 7.508081 6.308217 15 C 5.103578 6.462217 7.376929 8.422639 6.976136 16 C 6.465377 7.832304 8.710498 9.767425 8.357543 17 C 7.095565 8.475495 9.226928 10.305684 9.101067 18 C 6.510381 7.864084 8.483478 9.563609 8.584002 19 C 5.158214 6.498101 7.101084 8.179405 7.246016 20 H 4.988826 6.243470 6.690427 7.749360 7.065379 21 H 7.274865 8.592787 9.109585 10.179934 9.358841 22 C 8.602149 9.982338 10.727301 11.807409 10.597432 23 H 9.026019 10.401650 11.222948 12.293407 10.949886 24 H 9.058032 10.431994 11.199997 12.274398 11.021164 25 H 9.081480 10.449780 11.081924 12.165873 11.140766 26 H 7.203682 8.541668 9.485018 10.520437 8.986498 27 H 4.864253 6.153484 7.175800 8.174147 6.543979 28 H 3.462849 4.608766 4.856196 5.922434 5.567375 29 O 3.657536 4.140527 3.651725 4.532578 5.225257 30 H 4.298727 4.516191 3.732708 4.438605 5.580351 31 H 6.004131 5.294877 3.901655 3.633394 5.983588 32 H 5.070846 4.150499 2.808700 2.338966 4.682886 33 H 5.080321 4.155728 2.810575 2.332780 4.685365 11 12 13 14 15 11 H 0.000000 12 C 2.693299 0.000000 13 N 2.535190 1.275664 0.000000 14 C 3.879354 2.309258 1.408697 0.000000 15 C 4.505794 3.481099 2.404387 1.398628 0.000000 16 C 5.878687 4.659082 3.684757 2.418132 1.387531 17 C 6.633696 4.993211 4.227733 2.820171 2.426901 18 C 6.205480 4.246017 3.729843 2.418546 2.772826 19 C 4.926588 2.894957 2.471244 1.398994 2.408043 20 H 4.942541 2.725618 2.719731 2.153863 3.393437 21 H 7.054547 4.952434 4.611614 3.399822 3.860291 22 C 8.121320 6.478973 5.734772 4.327486 3.808552 23 H 8.463294 7.040757 6.196967 4.819246 4.266986 24 H 8.548677 6.988243 6.212998 4.837655 4.075061 25 H 8.706334 6.808057 6.233944 4.839317 4.567138 26 H 6.536824 5.576480 4.546969 3.399691 2.143485 27 H 4.147845 3.725846 2.588274 2.139186 1.085546 28 H 3.774394 1.096320 2.078969 2.554734 3.796968 29 O 4.520042 2.807195 4.082717 4.921031 6.124898 30 H 5.252930 3.765316 5.039265 5.891022 7.088107 31 H 7.084918 6.797337 7.962972 9.096140 10.219570 32 H 6.100316 6.354332 7.379055 8.636500 9.610505 33 H 6.110444 6.371089 7.401741 8.651863 9.769035 16 17 18 19 20 16 C 0.000000 17 C 1.398427 0.000000 18 C 2.395232 1.395558 0.000000 19 C 2.776026 2.428957 1.390798 0.000000 20 H 3.861964 3.410051 2.152339 1.086323 0.000000 21 H 3.383275 2.148550 1.087598 2.145002 2.470144 22 C 2.527786 1.507512 2.528610 3.812943 4.679772 23 H 3.015360 2.159311 3.085337 4.324857 5.154287 24 H 2.711706 2.159341 3.374504 4.546804 5.486068 25 H 3.404260 2.159928 2.677275 4.053542 4.745768 26 H 1.087537 2.151136 3.382834 3.863550 4.949456 27 H 2.159857 3.415486 3.858234 3.384564 4.280026 28 H 4.754986 4.832048 3.923727 2.665630 2.310829 29 O 7.148275 7.216841 6.226702 5.001807 4.380341 30 H 8.100769 8.140592 7.123791 5.929754 5.258578 31 H 11.390817 11.598525 10.622231 9.341653 8.666131 32 H 10.874503 11.291674 10.473229 9.143103 8.630019 33 H 11.019333 11.308904 10.353924 9.001671 8.340960 21 22 23 24 25 21 H 0.000000 22 C 2.728308 0.000000 23 H 3.210756 1.096025 0.000000 24 H 3.688267 1.093895 1.764964 0.000000 25 H 2.458377 1.093574 1.766223 1.771253 0.000000 26 H 4.284468 2.725900 3.092399 2.523445 3.733040 27 H 4.945617 4.686100 5.087424 4.792400 5.522759 28 H 4.470387 6.241255 6.901727 6.776461 6.404666 29 O 6.593584 8.582146 9.267691 9.107673 8.634962 30 H 7.427296 9.478879 10.181134 10.001334 9.481887 31 H 10.968662 12.997664 13.649513 13.501744 13.068845 32 H 10.984947 12.746945 13.379228 13.170180 12.961725 33 H 10.767811 12.761985 13.298624 13.318139 12.936691 26 27 28 29 30 26 H 0.000000 27 H 2.485908 0.000000 28 H 5.732669 4.257361 0.000000 29 O 8.092000 6.406966 2.415666 0.000000 30 H 9.039788 7.351748 3.372644 0.971439 0.000000 31 H 12.268685 10.249228 6.766893 4.435381 3.632070 32 H 11.659577 9.459979 6.570218 4.540659 4.006803 33 H 11.889935 9.730958 6.587312 4.552561 4.020764 31 32 33 31 H 0.000000 32 H 1.786885 0.000000 33 H 1.786388 1.789093 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 5.922930 -0.949890 -0.186113 2 8 0 4.540054 -1.231671 -0.212921 3 6 0 3.684527 -0.177544 -0.037589 4 6 0 2.327107 -0.545182 -0.094415 5 6 0 1.333933 0.419130 0.064721 6 6 0 1.710493 1.754802 0.283510 7 6 0 3.043645 2.110740 0.337496 8 6 0 4.045024 1.141692 0.175875 9 1 0 5.089739 1.428796 0.218965 10 1 0 3.327938 3.143849 0.506590 11 1 0 0.921187 2.488460 0.405577 12 6 0 -0.078710 0.021647 -0.005394 13 7 0 -1.015715 0.879289 0.112033 14 6 0 -2.350180 0.429353 0.077513 15 6 0 -3.293134 1.230785 -0.574182 16 6 0 -4.621035 0.835162 -0.647673 17 6 0 -5.057973 -0.349105 -0.045846 18 6 0 -4.116669 -1.127922 0.628670 19 6 0 -2.779613 -0.750684 0.694183 20 1 0 -2.068206 -1.356232 1.248540 21 1 0 -4.436909 -2.044666 1.118464 22 6 0 -6.511380 -0.747087 -0.088401 23 1 0 -7.076715 -0.261963 0.715540 24 1 0 -6.974082 -0.455536 -1.035771 25 1 0 -6.630702 -1.827615 0.030449 26 1 0 -5.337952 1.460606 -1.174537 27 1 0 -2.955417 2.155480 -1.031671 28 1 0 -0.277768 -1.042497 -0.178287 29 8 0 1.997660 -1.843355 -0.306720 30 1 0 2.827572 -2.339622 -0.399775 31 1 0 6.432505 -1.899671 -0.346582 32 1 0 6.194335 -0.246774 -0.982324 33 1 0 6.218977 -0.532808 0.783584 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4383647 0.1490322 0.1375874 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1176.8831098405 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 300 RedAO= T EigKep= 3.49D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/264039/Gau-23328.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000051 0.000003 -0.000002 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(RM062X) = -785.475699903 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0085 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000664 -0.000021488 -0.000002249 2 8 -0.000000406 0.000009700 0.000003156 3 6 -0.000004814 -0.000013700 -0.000000249 4 6 -0.000003993 -0.000006425 0.000001868 5 6 -0.000000107 0.000003508 -0.000001582 6 6 -0.000000793 0.000008651 -0.000001912 7 6 -0.000000905 0.000005519 0.000000360 8 6 -0.000000028 0.000004720 -0.000000744 9 1 -0.000002453 0.000003393 0.000000496 10 1 -0.000001882 0.000010118 -0.000001434 11 1 -0.000000826 0.000007763 -0.000001275 12 6 -0.000001187 -0.000002301 0.000003859 13 7 0.000005827 0.000001546 0.000003101 14 6 -0.000017341 -0.000014478 -0.000002378 15 6 0.000003290 0.000018067 0.000022223 16 6 0.000004083 0.000006064 -0.000018903 17 6 0.000013064 0.000005703 0.000002365 18 6 0.000009306 -0.000000383 0.000015939 19 6 0.000007611 0.000004677 -0.000024066 20 1 0.000004305 -0.000003113 0.000000633 21 1 0.000004978 -0.000003538 -0.000002614 22 6 -0.000001705 0.000006824 0.000001728 23 1 0.000004423 0.000001009 -0.000004358 24 1 -0.000000491 -0.000000483 0.000000941 25 1 0.000004831 -0.000007147 -0.000001081 26 1 -0.000006470 0.000007538 0.000003917 27 1 -0.000006013 0.000004883 -0.000006165 28 1 0.000000220 -0.000003413 0.000003157 29 8 0.000000889 -0.000008938 -0.000000491 30 1 -0.000000108 -0.000010435 0.000001578 31 1 -0.000003721 -0.000009643 0.000000815 32 1 -0.000010361 -0.000002012 0.000000057 33 1 0.000001440 -0.000002185 0.000003310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024066 RMS 0.000007190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015777 RMS 0.000003557 Search for a local minimum. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -9.88D-08 DEPred=-1.16D-07 R= 8.48D-01 Trust test= 8.48D-01 RLast= 9.49D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00035 0.01070 0.01499 0.01560 0.01612 Eigenvalues --- 0.01811 0.02026 0.02059 0.02078 0.02086 Eigenvalues --- 0.02131 0.02135 0.02142 0.02156 0.02166 Eigenvalues --- 0.02171 0.02180 0.02186 0.02192 0.02195 Eigenvalues --- 0.02219 0.02251 0.02270 0.02361 0.03385 Eigenvalues --- 0.04313 0.07100 0.07426 0.10206 0.10684 Eigenvalues --- 0.13866 0.15994 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16015 0.16150 0.16300 0.16989 Eigenvalues --- 0.21988 0.22076 0.22155 0.22484 0.23005 Eigenvalues --- 0.23486 0.24066 0.24914 0.25000 0.25000 Eigenvalues --- 0.25003 0.25072 0.25478 0.28564 0.31832 Eigenvalues --- 0.33962 0.34076 0.34098 0.34109 0.34267 Eigenvalues --- 0.34846 0.35017 0.35103 0.35162 0.35335 Eigenvalues --- 0.35396 0.35455 0.35515 0.35759 0.35892 Eigenvalues --- 0.36813 0.41724 0.41955 0.42295 0.42779 Eigenvalues --- 0.43789 0.44715 0.44874 0.46055 0.46169 Eigenvalues --- 0.46843 0.47533 0.47888 0.48465 0.51471 Eigenvalues --- 0.53127 0.53931 0.74804 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-4.89106181D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.15718 -0.05229 -0.20931 0.19744 -0.09302 Iteration 1 RMS(Cart)= 0.00054176 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66744 0.00000 0.00000 0.00000 0.00000 2.66744 R2 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R3 2.07180 0.00000 0.00000 0.00000 0.00000 2.07181 R4 2.07174 0.00000 -0.00001 0.00000 -0.00001 2.07173 R5 2.58682 0.00000 0.00000 -0.00001 0.00000 2.58682 R6 2.65974 0.00000 0.00000 0.00001 0.00001 2.65974 R7 2.61569 0.00000 0.00000 0.00000 0.00000 2.61569 R8 2.63318 0.00000 0.00000 0.00000 0.00000 2.63318 R9 2.56256 0.00000 0.00000 -0.00001 -0.00001 2.56255 R10 2.65484 0.00000 0.00000 0.00000 0.00000 2.65484 R11 2.77633 0.00000 -0.00001 0.00001 0.00001 2.77634 R12 2.60953 0.00000 0.00000 0.00000 0.00000 2.60953 R13 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R14 2.65097 0.00000 0.00000 0.00000 0.00000 2.65097 R15 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R16 2.04904 0.00000 0.00000 0.00000 0.00000 2.04904 R17 2.41066 0.00000 0.00000 0.00001 0.00000 2.41066 R18 2.07175 0.00000 0.00000 0.00000 0.00000 2.07175 R19 2.66205 -0.00001 0.00000 0.00000 -0.00001 2.66204 R20 2.64302 0.00001 0.00005 0.00002 0.00007 2.64310 R21 2.64371 -0.00002 -0.00005 -0.00003 -0.00007 2.64364 R22 2.62205 -0.00001 -0.00005 -0.00001 -0.00006 2.62199 R23 2.05139 0.00000 0.00000 0.00000 0.00000 2.05138 R24 2.64264 0.00000 0.00006 -0.00001 0.00005 2.64269 R25 2.05515 0.00000 0.00000 0.00000 0.00000 2.05515 R26 2.63722 0.00000 -0.00005 0.00001 -0.00004 2.63718 R27 2.84878 0.00000 -0.00001 0.00000 0.00000 2.84878 R28 2.62823 0.00001 0.00005 0.00002 0.00006 2.62829 R29 2.05526 0.00000 0.00001 0.00000 0.00000 2.05526 R30 2.05285 0.00000 -0.00001 0.00000 0.00000 2.05285 R31 2.07119 0.00000 -0.00002 0.00000 -0.00001 2.07117 R32 2.06716 0.00000 -0.00002 0.00001 -0.00001 2.06715 R33 2.06656 0.00000 -0.00002 0.00001 -0.00001 2.06654 R34 1.83575 0.00000 0.00000 -0.00001 0.00000 1.83575 A1 1.85598 0.00000 0.00000 0.00000 0.00000 1.85598 A2 1.93559 0.00000 0.00000 0.00000 0.00000 1.93559 A3 1.93617 0.00000 0.00000 -0.00001 -0.00001 1.93616 A4 1.91374 0.00000 -0.00001 -0.00002 -0.00003 1.91371 A5 1.91299 0.00000 0.00000 0.00002 0.00002 1.91301 A6 1.90872 0.00000 0.00001 0.00001 0.00001 1.90873 A7 2.04444 0.00000 0.00002 -0.00002 0.00000 2.04443 A8 1.97843 0.00000 -0.00002 0.00002 0.00001 1.97844 A9 2.20300 0.00000 0.00002 -0.00002 -0.00001 2.20299 A10 2.10176 0.00000 0.00000 0.00000 0.00000 2.10175 A11 2.09675 0.00000 0.00000 0.00000 0.00000 2.09675 A12 2.08367 0.00000 -0.00001 0.00001 0.00000 2.08367 A13 2.10276 0.00000 0.00001 -0.00001 0.00000 2.10276 A14 2.07681 0.00000 0.00000 -0.00001 0.00000 2.07681 A15 2.08593 0.00000 0.00000 0.00000 0.00000 2.08593 A16 2.12043 0.00000 0.00000 0.00000 0.00000 2.12044 A17 2.10588 0.00000 0.00000 0.00000 0.00000 2.10589 A18 2.05512 0.00000 0.00000 0.00000 0.00000 2.05512 A19 2.12218 0.00000 0.00000 0.00000 0.00000 2.12218 A20 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A21 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A22 2.08147 0.00000 0.00000 0.00000 0.00000 2.08146 A23 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A24 2.10531 0.00000 0.00000 -0.00001 0.00000 2.10531 A25 2.09472 0.00000 -0.00001 0.00001 0.00000 2.09472 A26 2.11762 0.00000 -0.00001 0.00001 0.00001 2.11762 A27 2.03166 0.00000 0.00000 0.00001 0.00001 2.03167 A28 2.13380 0.00000 0.00000 -0.00002 -0.00002 2.13378 A29 2.07011 -0.00001 -0.00001 -0.00002 -0.00003 2.07008 A30 2.05677 -0.00001 -0.00004 -0.00001 -0.00005 2.05672 A31 2.15243 0.00000 0.00004 0.00000 0.00004 2.15247 A32 2.07347 0.00000 0.00001 0.00001 0.00002 2.07349 A33 2.10194 0.00000 0.00000 0.00002 0.00001 2.10196 A34 2.06545 -0.00001 -0.00004 -0.00004 -0.00008 2.06538 A35 2.11565 0.00001 0.00004 0.00003 0.00007 2.11572 A36 2.11494 0.00000 0.00000 -0.00002 -0.00002 2.11492 A37 2.08583 0.00001 0.00004 0.00003 0.00007 2.08590 A38 2.08237 0.00000 -0.00003 -0.00002 -0.00005 2.08232 A39 2.05993 0.00000 0.00000 0.00000 0.00001 2.05994 A40 2.10907 0.00001 -0.00004 0.00004 -0.00001 2.10906 A41 2.11368 -0.00001 0.00004 -0.00004 0.00000 2.11368 A42 2.11745 0.00000 0.00000 0.00002 0.00002 2.11747 A43 2.08227 0.00000 0.00003 0.00000 0.00003 2.08230 A44 2.08344 0.00000 -0.00003 -0.00002 -0.00005 2.08339 A45 2.09800 -0.00001 0.00000 -0.00003 -0.00003 2.09797 A46 2.08760 0.00001 0.00004 0.00002 0.00005 2.08765 A47 2.09718 0.00000 -0.00003 0.00001 -0.00002 2.09716 A48 1.93878 -0.00001 0.00000 -0.00004 -0.00004 1.93874 A49 1.94109 0.00001 -0.00001 0.00004 0.00003 1.94112 A50 1.94226 0.00000 0.00001 -0.00002 -0.00001 1.94225 A51 1.87455 0.00000 0.00003 -0.00001 0.00002 1.87457 A52 1.87690 0.00000 -0.00002 0.00000 -0.00002 1.87687 A53 1.88737 0.00000 -0.00001 0.00003 0.00002 1.88739 A54 1.87182 0.00000 0.00003 -0.00005 -0.00003 1.87180 D1 -3.13616 0.00000 -0.00004 -0.00024 -0.00028 -3.13644 D2 -1.05665 -0.00001 -0.00005 -0.00026 -0.00031 -1.05696 D3 1.06809 0.00000 -0.00004 -0.00025 -0.00030 1.06779 D4 3.12914 0.00001 0.00005 0.00033 0.00038 3.12952 D5 -0.01049 0.00001 0.00005 0.00035 0.00040 -0.01009 D6 -3.14011 0.00000 -0.00001 0.00001 0.00000 -3.14011 D7 0.00001 0.00000 -0.00001 0.00003 0.00003 0.00004 D8 -0.00036 0.00000 -0.00001 -0.00001 -0.00002 -0.00038 D9 3.13976 0.00000 0.00000 0.00002 0.00001 3.13977 D10 3.14123 0.00000 0.00000 0.00000 0.00000 3.14122 D11 -0.00070 0.00000 0.00001 0.00000 0.00002 -0.00068 D12 0.00173 0.00000 0.00000 0.00002 0.00002 0.00175 D13 -3.14020 0.00000 0.00001 0.00002 0.00004 -3.14016 D14 -0.00181 0.00000 0.00001 -0.00001 0.00001 -0.00180 D15 3.13499 0.00000 0.00000 0.00000 0.00000 3.13499 D16 3.14128 0.00000 0.00001 -0.00003 -0.00003 3.14125 D17 -0.00511 0.00000 0.00000 -0.00002 -0.00003 -0.00514 D18 -0.01000 0.00000 0.00000 -0.00002 -0.00002 -0.01002 D19 3.13012 0.00000 0.00000 0.00001 0.00001 3.13013 D20 0.00263 0.00000 -0.00001 0.00001 0.00001 0.00264 D21 -3.14060 0.00000 0.00000 0.00002 0.00002 -3.14058 D22 -3.13406 0.00000 0.00000 0.00001 0.00001 -3.13405 D23 0.00589 0.00000 0.00002 0.00001 0.00003 0.00591 D24 -3.11989 0.00000 -0.00016 -0.00018 -0.00034 -3.12024 D25 0.00596 0.00000 -0.00023 -0.00016 -0.00039 0.00557 D26 0.01678 0.00000 -0.00018 -0.00017 -0.00035 0.01643 D27 -3.14056 0.00000 -0.00024 -0.00015 -0.00039 -3.14095 D28 -0.00129 0.00000 0.00000 -0.00001 -0.00001 -0.00129 D29 3.14143 0.00000 -0.00001 -0.00001 -0.00002 3.14141 D30 -3.14117 0.00000 -0.00001 -0.00001 -0.00002 -3.14120 D31 0.00154 0.00000 -0.00002 -0.00002 -0.00004 0.00150 D32 -0.00091 0.00000 0.00000 -0.00001 -0.00001 -0.00092 D33 3.14101 0.00000 -0.00001 -0.00002 -0.00002 3.14099 D34 3.13957 0.00000 0.00001 -0.00001 0.00001 3.13958 D35 -0.00169 0.00000 0.00000 -0.00001 -0.00001 -0.00170 D36 -3.10750 -0.00001 -0.00005 -0.00011 -0.00017 -3.10767 D37 0.05076 0.00000 0.00001 -0.00013 -0.00012 0.05064 D38 -2.48302 0.00000 -0.00015 -0.00008 -0.00023 -2.48325 D39 0.69351 0.00000 -0.00010 -0.00023 -0.00033 0.69318 D40 3.13447 0.00000 0.00002 -0.00002 0.00000 3.13447 D41 0.01061 0.00000 0.00002 -0.00009 -0.00007 0.01055 D42 -0.04043 0.00000 -0.00003 0.00012 0.00009 -0.04034 D43 3.11890 0.00000 -0.00003 0.00005 0.00002 3.11892 D44 3.13204 0.00000 -0.00002 0.00003 0.00001 3.13204 D45 0.02069 0.00000 -0.00003 0.00003 0.00001 0.02070 D46 0.02569 0.00000 0.00003 -0.00012 -0.00009 0.02561 D47 -3.08565 0.00000 0.00003 -0.00011 -0.00008 -3.08573 D48 0.03027 0.00000 0.00000 -0.00003 -0.00003 0.03025 D49 -3.12121 0.00000 0.00001 -0.00004 -0.00003 -3.12124 D50 -3.12958 0.00000 0.00000 0.00004 0.00004 -3.12953 D51 0.00212 0.00000 0.00000 0.00003 0.00004 0.00216 D52 -0.00456 0.00000 0.00002 -0.00006 -0.00004 -0.00460 D53 3.10335 0.00000 0.00001 -0.00004 -0.00003 3.10332 D54 -3.13628 0.00000 0.00002 -0.00005 -0.00004 -3.13632 D55 -0.02837 0.00000 0.00001 -0.00004 -0.00003 -0.02840 D56 -0.01033 0.00000 -0.00002 0.00006 0.00004 -0.01029 D57 3.12393 0.00000 0.00000 0.00008 0.00008 3.12401 D58 -3.11815 0.00000 -0.00001 0.00004 0.00004 -3.11811 D59 0.01611 0.00000 0.00002 0.00006 0.00007 0.01618 D60 -1.46773 0.00000 0.00094 0.00038 0.00132 -1.46641 D61 0.61923 0.00000 0.00097 0.00037 0.00134 0.62056 D62 2.72476 0.00000 0.00096 0.00042 0.00138 2.72614 D63 1.63914 0.00000 0.00093 0.00040 0.00132 1.64046 D64 -2.55709 0.00000 0.00096 0.00039 0.00134 -2.55575 D65 -0.45156 0.00000 0.00095 0.00044 0.00138 -0.45017 D66 -0.00042 0.00000 -0.00001 0.00003 0.00002 -0.00040 D67 3.11076 0.00000 0.00000 0.00002 0.00002 3.11077 D68 -3.13467 0.00000 -0.00003 0.00001 -0.00002 -3.13469 D69 -0.02350 0.00000 -0.00003 0.00001 -0.00002 -0.02351 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002009 0.001800 NO RMS Displacement 0.000542 0.001200 YES Predicted change in Energy=-1.333856D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002353 -0.000437 -0.001795 2 8 0 0.001106 -0.002540 1.409752 3 6 0 1.218744 -0.001427 2.035215 4 6 0 1.124700 0.011930 3.439480 5 6 0 2.280352 0.016478 4.217982 6 6 0 3.531638 0.005335 3.579350 7 6 0 3.618756 -0.006768 2.201249 8 6 0 2.456499 -0.009693 1.415700 9 1 0 2.532801 -0.018650 0.334122 10 1 0 4.587960 -0.015162 1.714114 11 1 0 4.417738 0.008156 4.204630 12 6 0 2.166369 0.038885 5.682559 13 7 0 3.201140 0.066949 6.428067 14 6 0 3.026284 0.045370 7.825700 15 6 0 3.888792 0.824203 8.604014 16 6 0 3.759219 0.849563 9.985215 17 6 0 2.793496 0.075333 10.636075 18 6 0 1.956720 -0.722398 9.854444 19 6 0 2.065446 -0.742849 8.468020 20 1 0 1.423502 -1.392433 7.879763 21 1 0 1.209224 -1.345491 10.340115 22 6 0 2.691453 0.071085 12.140121 23 1 0 3.398932 -0.640339 12.581259 24 1 0 2.917803 1.057579 12.555077 25 1 0 1.688464 -0.214695 12.469112 26 1 0 4.425688 1.475157 10.574444 27 1 0 4.645437 1.416420 8.098866 28 1 0 1.149565 0.045650 6.092416 29 8 0 -0.098680 0.021995 4.024364 30 1 0 -0.758660 0.027203 3.311559 31 1 0 -1.043081 0.003649 -0.309291 32 1 0 0.504617 0.892938 -0.391155 33 1 0 0.497808 -0.896143 -0.394393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.411549 0.000000 3 C 2.372555 1.368885 0.000000 4 C 3.619695 2.320015 1.407474 0.000000 5 C 4.795424 3.616833 2.427305 1.393420 0.000000 6 C 5.027970 4.143896 2.780985 2.411007 1.404881 7 C 4.234598 3.703225 2.405755 2.784579 2.420553 8 C 2.834116 2.455411 1.384162 2.422776 2.807934 9 H 2.552712 2.750767 2.149596 3.409829 3.892215 10 H 4.896158 4.596959 3.384511 3.869340 3.405203 11 H 6.098337 5.226671 3.865232 3.380764 2.137443 12 C 6.082466 4.790298 3.768652 2.473298 1.469177 13 N 7.181916 5.952187 4.819930 3.639544 2.394759 14 C 8.391420 7.093545 6.066227 4.780801 3.684138 15 C 9.478628 8.219185 7.138623 5.913746 4.740967 16 C 10.704061 9.401493 8.389321 7.105559 6.011827 17 C 10.998205 9.639946 8.744172 7.387820 6.438843 18 C 10.074038 8.698014 7.886999 6.510243 5.693890 19 C 8.749017 7.391124 6.530513 5.171161 4.322683 20 H 8.128732 6.768756 6.011287 4.666650 4.015951 21 H 10.498610 9.111227 8.412964 7.033384 6.362609 22 C 12.436339 11.062740 10.211918 8.840779 7.932987 23 H 13.049118 11.694212 10.787979 9.442971 8.463275 24 H 12.934230 11.569324 10.708679 9.348942 8.425995 25 H 12.586199 11.189354 10.446642 9.050052 8.275561 26 H 11.558551 10.283583 9.240304 7.996578 6.865480 27 H 9.443857 8.266045 7.107769 6.006501 4.755494 28 H 6.201422 4.821683 4.058064 2.653267 2.189300 29 O 4.027489 2.616630 2.385973 1.356042 2.386905 30 H 3.399739 2.048170 2.353721 1.887761 3.171327 31 H 1.089726 2.011336 3.257696 4.330430 5.616189 32 H 1.096352 2.073323 2.682747 3.979251 5.016529 33 H 1.096312 2.073687 2.687612 3.989508 5.028354 6 7 8 9 10 6 C 0.000000 7 C 1.380905 0.000000 8 C 2.416098 1.402832 0.000000 9 H 3.395549 2.160001 1.084304 0.000000 10 H 2.143675 1.084771 2.152257 2.475494 0.000000 11 H 1.084508 2.156880 3.409531 4.305176 2.496435 12 C 2.507703 3.772404 4.276987 5.361284 4.649256 13 N 2.868487 4.248038 5.067957 6.131083 4.914404 14 C 4.276502 5.655810 6.435509 7.508086 6.308247 15 C 5.103464 6.462107 7.376902 8.422602 6.975965 16 C 6.465263 7.832188 8.710453 9.767369 8.357373 17 C 7.095571 8.475499 9.226923 10.305680 9.101082 18 C 6.510512 7.864216 8.483521 9.563664 8.584206 19 C 5.158351 6.498231 7.101102 8.179437 7.246230 20 H 4.989142 6.243775 6.690527 7.749485 7.065826 21 H 7.275045 8.592972 9.109623 10.179993 9.359142 22 C 8.602153 9.982341 10.727298 11.807406 10.597443 23 H 9.026011 10.401651 11.222994 12.293455 10.949862 24 H 9.058018 10.431967 11.199892 12.274292 11.021192 25 H 9.081496 10.449797 11.081959 12.165908 11.140775 26 H 7.203543 8.541524 9.484991 10.520393 8.986257 27 H 4.863922 6.153164 7.175650 8.173977 6.543530 28 H 3.462860 4.608778 4.856214 5.922451 5.567386 29 O 3.657529 4.140520 3.651721 4.532574 5.225250 30 H 4.298702 4.516161 3.732679 4.438576 5.580320 31 H 6.004130 5.294870 3.901645 3.633375 5.983573 32 H 5.071055 4.150650 2.808792 2.338921 4.683001 33 H 5.080100 4.155558 2.810463 2.332794 4.685219 11 12 13 14 15 11 H 0.000000 12 C 2.693303 0.000000 13 N 2.535200 1.275665 0.000000 14 C 3.879391 2.309231 1.408693 0.000000 15 C 4.505584 3.481144 2.404379 1.398668 0.000000 16 C 5.878501 4.659101 3.684731 2.418146 1.387498 17 C 6.633714 4.993190 4.227715 2.820159 2.426881 18 C 6.205700 4.245955 3.729840 2.418520 2.772806 19 C 4.926842 2.894838 2.471230 1.398955 2.408056 20 H 4.943045 2.725477 2.719781 2.153859 3.393474 21 H 7.054863 4.952318 4.611598 3.399778 3.860273 22 C 8.121332 6.478955 5.734750 4.327471 3.808525 23 H 8.463239 7.040783 6.196866 4.819171 4.266536 24 H 8.548746 6.988126 6.213041 4.837701 4.075314 25 H 8.706334 6.808083 6.233918 4.839284 4.567246 26 H 6.536565 5.576552 4.546977 3.399737 2.143500 27 H 4.147304 3.725845 2.588172 2.139171 1.085545 28 H 3.774400 1.096321 2.078960 2.554671 3.797055 29 O 4.520035 2.807195 4.082722 4.920986 6.125085 30 H 5.252907 3.765311 5.039267 5.890975 7.088306 31 H 7.084917 6.797358 7.963003 9.096128 10.219769 32 H 6.100540 6.354591 7.379382 8.636774 9.610953 33 H 6.110206 6.370849 7.401453 8.651564 9.768811 16 17 18 19 20 16 C 0.000000 17 C 1.398454 0.000000 18 C 2.395238 1.395534 0.000000 19 C 2.776063 2.428980 1.390832 0.000000 20 H 3.862001 3.410056 2.152356 1.086323 0.000000 21 H 3.383296 2.148547 1.087599 2.145002 2.470112 22 C 2.527800 1.507510 2.528590 3.812965 4.679769 23 H 3.014806 2.159278 3.085811 4.325208 5.154807 24 H 2.712092 2.159358 3.374228 4.546657 5.485805 25 H 3.404470 2.159915 2.676978 4.053369 4.745461 26 H 1.087537 2.151129 3.382816 3.863588 4.949494 27 H 2.159867 3.415499 3.858212 3.384534 4.280015 28 H 4.755046 4.832001 3.923551 2.665345 2.310353 29 O 7.148427 7.216804 6.226446 5.001451 4.379697 30 H 8.100938 8.140557 7.123519 5.929388 5.257916 31 H 11.390984 11.598513 10.622027 9.341380 8.665661 32 H 10.874897 11.291911 10.473309 9.143137 8.629910 33 H 11.019100 11.308633 10.353611 9.001297 8.340555 21 22 23 24 25 21 H 0.000000 22 C 2.728317 0.000000 23 H 3.211665 1.096018 0.000000 24 H 3.687824 1.093889 1.764964 0.000000 25 H 2.457844 1.093568 1.766197 1.771256 0.000000 26 H 4.284461 2.725864 3.091417 2.524083 3.733331 27 H 4.945595 4.686121 5.086834 4.792839 5.522977 28 H 4.470098 6.241218 6.901834 6.776183 6.404720 29 O 6.593129 8.582119 9.267817 9.107397 8.635026 30 H 7.426806 9.478856 10.181283 10.001034 9.481967 31 H 10.968268 12.997660 13.649633 13.501531 13.068917 32 H 10.984862 12.747179 13.379519 13.170250 12.962052 33 H 10.767436 12.761726 13.298477 13.317739 12.936452 26 27 28 29 30 26 H 0.000000 27 H 2.486006 0.000000 28 H 5.732804 4.257461 0.000000 29 O 8.092288 6.407233 2.415681 0.000000 30 H 9.040106 7.352040 3.372659 0.971437 0.000000 31 H 12.269003 10.249500 6.766928 4.435402 3.632080 32 H 11.660108 9.460490 6.570430 4.540849 4.006926 33 H 11.889772 9.730684 6.587143 4.552382 4.020617 31 32 33 31 H 0.000000 32 H 1.786870 0.000000 33 H 1.786395 1.789097 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 5.922928 -0.949938 -0.185758 2 8 0 4.540045 -1.231660 -0.212944 3 6 0 3.684521 -0.177519 -0.037698 4 6 0 2.327096 -0.545163 -0.094424 5 6 0 1.333925 0.419164 0.064645 6 6 0 1.710498 1.754862 0.283261 7 6 0 3.043652 2.110809 0.337134 8 6 0 4.045026 1.141744 0.175579 9 1 0 5.089742 1.428858 0.218558 10 1 0 3.327953 3.143939 0.506076 11 1 0 0.921198 2.488529 0.405302 12 6 0 -0.078724 0.021671 -0.005361 13 7 0 -1.015735 0.879266 0.112378 14 6 0 -2.350176 0.429286 0.077733 15 6 0 -3.293206 1.231105 -0.573461 16 6 0 -4.621083 0.835540 -0.647089 17 6 0 -5.057963 -0.349111 -0.045915 18 6 0 -4.116604 -1.128330 0.628010 19 6 0 -2.779509 -0.751131 0.693659 20 1 0 -2.068074 -1.357058 1.247564 21 1 0 -4.436752 -2.045412 1.117232 22 6 0 -6.511376 -0.747054 -0.088553 23 1 0 -7.076845 -0.261355 0.714937 24 1 0 -6.973862 -0.456146 -1.036220 25 1 0 -6.630769 -1.827485 0.031048 26 1 0 -5.338094 1.461252 -1.173510 27 1 0 -2.955458 2.156077 -1.030365 28 1 0 -0.277800 -1.042430 -0.178500 29 8 0 1.997641 -1.843362 -0.306531 30 1 0 2.827560 -2.339618 -0.399559 31 1 0 6.432510 -1.899766 -0.345927 32 1 0 6.194616 -0.246979 -0.982013 33 1 0 6.218685 -0.532707 0.783956 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4383769 0.1490351 0.1375856 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1176.8849759862 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 300 RedAO= T EigKep= 3.49D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/264039/Gau-23328.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000037 0.000000 -0.000001 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(RM062X) = -785.475699880 A.U. after 7 cycles NFock= 7 Conv=0.50D-08 -V/T= 2.0085 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004305 -0.000014637 -0.000000831 2 8 -0.000002043 0.000007711 0.000003093 3 6 -0.000002426 -0.000011301 0.000001178 4 6 0.000000958 -0.000006808 0.000000749 5 6 0.000000487 -0.000000987 0.000000127 6 6 -0.000000889 0.000006528 -0.000000275 7 6 -0.000001255 0.000006024 -0.000000489 8 6 0.000000214 0.000004964 0.000000095 9 1 -0.000002069 0.000002660 0.000000557 10 1 -0.000001427 0.000009828 -0.000001235 11 1 -0.000000431 0.000008687 -0.000001259 12 6 -0.000000488 0.000001176 -0.000002092 13 7 0.000002712 0.000005969 -0.000003403 14 6 0.000003156 0.000008219 0.000003800 15 6 -0.000004069 0.000002170 -0.000005823 16 6 -0.000005344 0.000000300 0.000003289 17 6 0.000014854 0.000010780 -0.000000058 18 6 -0.000000205 -0.000007569 -0.000007110 19 6 0.000000931 -0.000004562 0.000008880 20 1 0.000006600 -0.000003965 0.000000189 21 1 0.000008298 -0.000003114 0.000001301 22 6 -0.000002575 0.000000185 -0.000002587 23 1 0.000009283 0.000000977 -0.000000816 24 1 0.000000890 0.000004174 0.000002996 25 1 0.000001746 -0.000003843 -0.000000874 26 1 -0.000002794 0.000008379 -0.000000882 27 1 -0.000004460 0.000008144 -0.000002340 28 1 0.000000571 -0.000001695 -0.000001005 29 8 -0.000002215 -0.000008162 -0.000000843 30 1 -0.000004360 -0.000010428 0.000002024 31 1 -0.000003227 -0.000011052 0.000001769 32 1 -0.000009007 -0.000003761 0.000000422 33 1 0.000002887 -0.000004991 0.000001452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014854 RMS 0.000005035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007366 RMS 0.000002310 Search for a local minimum. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= 2.30D-08 DEPred=-1.33D-08 R=-1.73D+00 Trust test=-1.73D+00 RLast= 3.51D-03 DXMaxT set to 1.50D-01 ITU= -1 0 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00031 0.00750 0.01321 0.01561 0.01668 Eigenvalues --- 0.01808 0.01836 0.02077 0.02083 0.02100 Eigenvalues --- 0.02108 0.02135 0.02142 0.02165 0.02169 Eigenvalues --- 0.02177 0.02183 0.02186 0.02195 0.02210 Eigenvalues --- 0.02219 0.02256 0.02270 0.02369 0.03660 Eigenvalues --- 0.04481 0.07103 0.07310 0.10198 0.10655 Eigenvalues --- 0.14766 0.15927 0.15996 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16113 0.16244 0.16477 0.16926 Eigenvalues --- 0.21445 0.22044 0.22086 0.22259 0.23006 Eigenvalues --- 0.23494 0.24047 0.24493 0.24942 0.25000 Eigenvalues --- 0.25004 0.25017 0.26104 0.29415 0.31829 Eigenvalues --- 0.33951 0.34095 0.34116 0.34133 0.34276 Eigenvalues --- 0.34844 0.35014 0.35106 0.35171 0.35339 Eigenvalues --- 0.35396 0.35455 0.35529 0.35789 0.36511 Eigenvalues --- 0.41428 0.41841 0.41992 0.42457 0.42792 Eigenvalues --- 0.43836 0.44790 0.45245 0.46058 0.46189 Eigenvalues --- 0.47567 0.47662 0.48159 0.48506 0.51564 Eigenvalues --- 0.53144 0.54264 0.74909 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.13120512D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.23279 -0.10467 -0.15947 0.01222 0.01913 Iteration 1 RMS(Cart)= 0.00034495 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66744 0.00000 0.00000 0.00001 0.00000 2.66745 R2 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R3 2.07181 0.00000 0.00000 0.00000 0.00000 2.07181 R4 2.07173 0.00000 -0.00001 0.00000 -0.00001 2.07172 R5 2.58682 0.00000 -0.00001 0.00001 0.00000 2.58682 R6 2.65974 0.00000 0.00000 -0.00001 0.00000 2.65974 R7 2.61569 0.00000 0.00000 0.00001 0.00001 2.61569 R8 2.63318 0.00000 0.00000 0.00000 0.00000 2.63318 R9 2.56255 0.00000 0.00000 0.00001 0.00000 2.56255 R10 2.65484 0.00000 0.00000 0.00000 0.00000 2.65484 R11 2.77634 0.00000 0.00000 0.00000 0.00000 2.77634 R12 2.60953 0.00000 0.00000 0.00000 0.00000 2.60953 R13 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R14 2.65097 0.00000 0.00000 0.00000 0.00000 2.65097 R15 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R16 2.04904 0.00000 0.00000 0.00000 0.00000 2.04903 R17 2.41066 0.00000 0.00000 0.00000 0.00000 2.41066 R18 2.07175 0.00000 0.00000 0.00000 0.00000 2.07174 R19 2.66204 0.00001 0.00000 0.00001 0.00001 2.66206 R20 2.64310 -0.00001 0.00003 0.00000 0.00003 2.64313 R21 2.64364 0.00001 -0.00003 0.00000 -0.00002 2.64362 R22 2.62199 0.00000 -0.00003 0.00000 -0.00003 2.62196 R23 2.05138 0.00000 0.00000 0.00000 0.00000 2.05138 R24 2.64269 -0.00001 0.00002 -0.00001 0.00002 2.64271 R25 2.05515 0.00000 0.00000 0.00000 0.00000 2.05515 R26 2.63718 0.00001 -0.00002 0.00001 -0.00001 2.63716 R27 2.84878 0.00000 0.00000 0.00000 0.00000 2.84878 R28 2.62829 0.00000 0.00003 0.00000 0.00002 2.62832 R29 2.05526 0.00000 0.00000 0.00000 0.00000 2.05527 R30 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R31 2.07117 0.00000 -0.00001 0.00001 0.00000 2.07117 R32 2.06715 0.00000 -0.00001 0.00001 0.00000 2.06715 R33 2.06654 0.00000 -0.00001 0.00000 0.00000 2.06654 R34 1.83575 0.00000 0.00000 0.00000 0.00000 1.83575 A1 1.85598 0.00000 0.00000 0.00000 0.00000 1.85598 A2 1.93559 0.00000 0.00000 0.00001 0.00001 1.93560 A3 1.93616 0.00000 0.00000 -0.00001 -0.00001 1.93615 A4 1.91371 0.00000 -0.00001 -0.00001 -0.00003 1.91369 A5 1.91301 0.00000 0.00001 0.00001 0.00002 1.91303 A6 1.90873 0.00000 0.00001 0.00001 0.00001 1.90874 A7 2.04443 0.00001 -0.00001 0.00004 0.00003 2.04446 A8 1.97844 0.00000 0.00001 -0.00003 -0.00002 1.97842 A9 2.20299 0.00000 -0.00001 0.00003 0.00002 2.20301 A10 2.10175 0.00000 0.00000 0.00000 0.00000 2.10175 A11 2.09675 0.00000 0.00000 0.00000 0.00000 2.09675 A12 2.08367 0.00000 0.00000 -0.00001 -0.00001 2.08366 A13 2.10276 0.00000 0.00000 0.00001 0.00001 2.10277 A14 2.07681 0.00000 0.00000 0.00000 0.00000 2.07681 A15 2.08593 0.00000 0.00000 0.00000 0.00000 2.08593 A16 2.12044 0.00000 0.00000 0.00000 0.00000 2.12043 A17 2.10589 0.00000 0.00000 0.00000 0.00000 2.10589 A18 2.05512 0.00000 0.00000 0.00000 0.00000 2.05512 A19 2.12218 0.00000 0.00000 0.00000 0.00000 2.12217 A20 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A21 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A22 2.08146 0.00000 0.00000 0.00000 0.00000 2.08146 A23 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A24 2.10531 0.00000 0.00000 0.00000 0.00000 2.10531 A25 2.09472 0.00000 0.00000 -0.00001 0.00000 2.09472 A26 2.11762 0.00000 0.00000 -0.00001 0.00000 2.11762 A27 2.03167 0.00000 0.00000 0.00000 0.00000 2.03167 A28 2.13378 0.00000 0.00000 0.00001 0.00000 2.13378 A29 2.07008 0.00001 0.00000 0.00002 0.00002 2.07009 A30 2.05672 -0.00001 -0.00004 -0.00002 -0.00006 2.05666 A31 2.15247 0.00001 0.00003 0.00002 0.00005 2.15252 A32 2.07349 0.00000 0.00001 0.00000 0.00001 2.07349 A33 2.10196 0.00000 0.00000 0.00001 0.00001 2.10197 A34 2.06538 0.00000 -0.00004 -0.00002 -0.00006 2.06532 A35 2.11572 0.00000 0.00003 0.00001 0.00005 2.11576 A36 2.11492 0.00000 -0.00001 -0.00001 -0.00001 2.11491 A37 2.08590 0.00000 0.00004 0.00000 0.00004 2.08594 A38 2.08232 0.00000 -0.00003 0.00000 -0.00003 2.08229 A39 2.05994 0.00000 0.00000 0.00000 0.00001 2.05994 A40 2.10906 0.00001 0.00001 0.00002 0.00003 2.10909 A41 2.11368 -0.00001 -0.00001 -0.00002 -0.00003 2.11365 A42 2.11747 0.00000 0.00001 0.00000 0.00001 2.11748 A43 2.08230 0.00000 0.00002 -0.00001 0.00001 2.08230 A44 2.08339 0.00000 -0.00003 0.00001 -0.00002 2.08338 A45 2.09797 0.00000 -0.00001 -0.00001 -0.00002 2.09795 A46 2.08765 0.00000 0.00003 0.00001 0.00004 2.08769 A47 2.09716 0.00000 -0.00002 0.00000 -0.00002 2.09714 A48 1.93874 0.00000 -0.00002 -0.00001 -0.00003 1.93871 A49 1.94112 0.00000 0.00001 0.00002 0.00003 1.94116 A50 1.94225 0.00000 0.00000 -0.00001 -0.00001 1.94224 A51 1.87457 0.00000 0.00003 -0.00001 0.00001 1.87458 A52 1.87687 0.00000 -0.00003 0.00001 -0.00002 1.87686 A53 1.88739 0.00000 0.00001 0.00001 0.00002 1.88741 A54 1.87180 0.00000 -0.00001 0.00003 0.00002 1.87182 D1 -3.13644 0.00000 -0.00011 -0.00029 -0.00040 -3.13685 D2 -1.05696 0.00000 -0.00013 -0.00030 -0.00043 -1.05740 D3 1.06779 0.00000 -0.00012 -0.00030 -0.00042 1.06737 D4 3.12952 0.00001 0.00015 0.00041 0.00055 3.13007 D5 -0.01009 0.00001 0.00015 0.00041 0.00057 -0.00953 D6 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D7 0.00004 0.00000 0.00001 0.00001 0.00002 0.00006 D8 -0.00038 0.00000 0.00000 -0.00001 -0.00001 -0.00039 D9 3.13977 0.00000 0.00000 0.00001 0.00001 3.13978 D10 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D11 -0.00068 0.00000 0.00001 0.00000 0.00001 -0.00067 D12 0.00175 0.00000 0.00001 0.00000 0.00001 0.00176 D13 -3.14016 0.00000 0.00002 0.00001 0.00002 -3.14013 D14 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00180 D15 3.13499 0.00000 -0.00001 0.00001 0.00000 3.13499 D16 3.14125 0.00000 0.00000 -0.00001 -0.00002 3.14123 D17 -0.00514 0.00000 -0.00002 0.00000 -0.00002 -0.00516 D18 -0.01002 0.00000 0.00000 -0.00001 -0.00001 -0.01003 D19 3.13013 0.00000 0.00000 0.00001 0.00001 3.13014 D20 0.00264 0.00000 0.00000 0.00000 0.00000 0.00264 D21 -3.14058 0.00000 0.00001 0.00000 0.00001 -3.14056 D22 -3.13405 0.00000 0.00001 -0.00001 0.00000 -3.13405 D23 0.00591 0.00000 0.00002 0.00000 0.00002 0.00593 D24 -3.12024 0.00000 -0.00011 -0.00015 -0.00026 -3.12050 D25 0.00557 0.00000 -0.00015 -0.00014 -0.00029 0.00528 D26 0.01643 0.00000 -0.00013 -0.00014 -0.00027 0.01616 D27 -3.14095 0.00000 -0.00016 -0.00013 -0.00030 -3.14125 D28 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D29 3.14141 0.00000 -0.00001 0.00000 -0.00001 3.14140 D30 -3.14120 0.00000 -0.00001 -0.00001 -0.00001 -3.14121 D31 0.00150 0.00000 -0.00002 -0.00001 -0.00002 0.00148 D32 -0.00092 0.00000 -0.00001 0.00000 0.00000 -0.00092 D33 3.14099 0.00000 -0.00002 0.00000 -0.00002 3.14097 D34 3.13958 0.00000 0.00001 0.00000 0.00000 3.13958 D35 -0.00170 0.00000 -0.00001 -0.00001 -0.00001 -0.00171 D36 -3.10767 0.00000 -0.00003 0.00004 0.00001 -3.10766 D37 0.05064 0.00000 0.00001 0.00004 0.00004 0.05069 D38 -2.48325 0.00000 -0.00002 -0.00003 -0.00005 -2.48330 D39 0.69318 0.00000 -0.00003 0.00002 -0.00001 0.69318 D40 3.13447 0.00000 0.00000 0.00004 0.00003 3.13450 D41 0.01055 0.00000 -0.00001 0.00002 0.00001 0.01056 D42 -0.04034 0.00000 0.00001 -0.00002 -0.00001 -0.04035 D43 3.11892 0.00000 0.00000 -0.00003 -0.00003 3.11889 D44 3.13204 0.00000 -0.00001 -0.00003 -0.00004 3.13201 D45 0.02070 0.00000 0.00000 -0.00003 -0.00003 0.02067 D46 0.02561 0.00000 -0.00002 0.00003 0.00001 0.02561 D47 -3.08573 0.00000 -0.00001 0.00003 0.00001 -3.08572 D48 0.03025 0.00000 0.00001 -0.00001 0.00000 0.03025 D49 -3.12124 0.00000 0.00001 0.00000 0.00001 -3.12123 D50 -3.12953 0.00000 0.00002 0.00001 0.00002 -3.12951 D51 0.00216 0.00000 0.00002 0.00001 0.00003 0.00220 D52 -0.00460 0.00000 -0.00002 0.00002 0.00000 -0.00460 D53 3.10332 0.00000 -0.00002 -0.00001 -0.00003 3.10329 D54 -3.13632 0.00000 -0.00002 0.00001 -0.00001 -3.13632 D55 -0.02840 0.00000 -0.00002 -0.00001 -0.00004 -0.02844 D56 -0.01029 0.00000 0.00001 -0.00001 0.00000 -0.01028 D57 3.12401 0.00000 0.00004 -0.00001 0.00002 3.12403 D58 -3.11811 0.00000 0.00001 0.00002 0.00003 -3.11808 D59 0.01618 0.00000 0.00004 0.00001 0.00005 0.01623 D60 -1.46641 0.00000 -0.00001 0.00040 0.00038 -1.46603 D61 0.62056 0.00000 0.00002 0.00038 0.00040 0.62096 D62 2.72614 0.00000 0.00004 0.00040 0.00043 2.72657 D63 1.64046 0.00000 -0.00002 0.00037 0.00036 1.64082 D64 -2.55575 0.00000 0.00001 0.00036 0.00037 -2.55538 D65 -0.45017 0.00000 0.00003 0.00037 0.00040 -0.44977 D66 -0.00040 0.00000 0.00001 -0.00002 -0.00001 -0.00041 D67 3.11077 0.00000 0.00001 -0.00002 -0.00001 3.11076 D68 -3.13469 0.00000 -0.00002 -0.00001 -0.00003 -3.13472 D69 -0.02351 0.00000 -0.00002 -0.00001 -0.00003 -0.02355 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001572 0.001800 YES RMS Displacement 0.000345 0.001200 YES Predicted change in Energy=-7.566544D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4115 -DE/DX = 0.0 ! ! R2 R(1,31) 1.0897 -DE/DX = 0.0 ! ! R3 R(1,32) 1.0964 -DE/DX = 0.0 ! ! R4 R(1,33) 1.0963 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3689 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4075 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3842 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3934 -DE/DX = 0.0 ! ! R9 R(4,29) 1.356 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4049 -DE/DX = 0.0 ! ! R11 R(5,12) 1.4692 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3809 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0845 -DE/DX = 0.0 ! ! R14 R(7,8) 1.4028 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0848 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0843 -DE/DX = 0.0 ! ! R17 R(12,13) 1.2757 -DE/DX = 0.0 ! ! R18 R(12,28) 1.0963 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4087 -DE/DX = 0.0 ! ! R20 R(14,15) 1.3987 -DE/DX = 0.0 ! ! R21 R(14,19) 1.399 -DE/DX = 0.0 ! ! R22 R(15,16) 1.3875 -DE/DX = 0.0 ! ! R23 R(15,27) 1.0855 -DE/DX = 0.0 ! ! R24 R(16,17) 1.3985 -DE/DX = 0.0 ! ! R25 R(16,26) 1.0875 -DE/DX = 0.0 ! ! R26 R(17,18) 1.3955 -DE/DX = 0.0 ! ! R27 R(17,22) 1.5075 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3908 -DE/DX = 0.0 ! ! R29 R(18,21) 1.0876 -DE/DX = 0.0 ! ! R30 R(19,20) 1.0863 -DE/DX = 0.0 ! ! R31 R(22,23) 1.096 -DE/DX = 0.0 ! ! R32 R(22,24) 1.0939 -DE/DX = 0.0 ! ! R33 R(22,25) 1.0936 -DE/DX = 0.0 ! ! R34 R(29,30) 0.9714 -DE/DX = 0.0 ! ! A1 A(2,1,31) 106.3399 -DE/DX = 0.0 ! ! A2 A(2,1,32) 110.9013 -DE/DX = 0.0 ! ! A3 A(2,1,33) 110.9338 -DE/DX = 0.0 ! ! A4 A(31,1,32) 109.6476 -DE/DX = 0.0 ! ! A5 A(31,1,33) 109.6075 -DE/DX = 0.0 ! ! A6 A(32,1,33) 109.3622 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.1374 -DE/DX = 0.0 ! ! A8 A(2,3,4) 113.3562 -DE/DX = 0.0 ! ! A9 A(2,3,8) 126.2221 -DE/DX = 0.0 ! ! A10 A(4,3,8) 120.4216 -DE/DX = 0.0 ! ! A11 A(3,4,5) 120.1351 -DE/DX = 0.0 ! ! A12 A(3,4,29) 119.3856 -DE/DX = 0.0 ! ! A13 A(5,4,29) 120.4793 -DE/DX = 0.0 ! ! A14 A(4,5,6) 118.9922 -DE/DX = 0.0 ! ! A15 A(4,5,12) 119.5152 -DE/DX = 0.0 ! ! A16 A(6,5,12) 121.492 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.6584 -DE/DX = 0.0 ! ! A18 A(5,6,11) 117.7498 -DE/DX = 0.0 ! ! A19 A(7,6,11) 121.5917 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.4367 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.3041 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.2591 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.3559 -DE/DX = 0.0 ! ! A24 A(3,8,9) 120.6255 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.0186 -DE/DX = 0.0 ! ! A26 A(5,12,13) 121.331 -DE/DX = 0.0 ! ! A27 A(5,12,28) 116.4059 -DE/DX = 0.0 ! ! A28 A(13,12,28) 122.2566 -DE/DX = 0.0 ! ! A29 A(12,13,14) 118.6068 -DE/DX = 0.0 ! ! A30 A(13,14,15) 117.8413 -DE/DX = 0.0 ! ! A31 A(13,14,19) 123.3274 -DE/DX = 0.0 ! ! A32 A(15,14,19) 118.802 -DE/DX = 0.0 ! ! A33 A(14,15,16) 120.4332 -DE/DX = 0.0 ! ! A34 A(14,15,27) 118.3373 -DE/DX = 0.0 ! ! A35 A(16,15,27) 121.2216 -DE/DX = 0.0 ! ! A36 A(15,16,17) 121.1762 -DE/DX = 0.0 ! ! A37 A(15,16,26) 119.5134 -DE/DX = 0.0 ! ! A38 A(17,16,26) 119.308 -DE/DX = 0.0 ! ! A39 A(16,17,18) 118.0257 -DE/DX = 0.0 ! ! A40 A(16,17,22) 120.8404 -DE/DX = 0.0 ! ! A41 A(18,17,22) 121.1051 -DE/DX = 0.0 ! ! A42 A(17,18,19) 121.3223 -DE/DX = 0.0 ! ! A43 A(17,18,21) 119.3068 -DE/DX = 0.0 ! ! A44 A(19,18,21) 119.3696 -DE/DX = 0.0 ! ! A45 A(14,19,18) 120.205 -DE/DX = 0.0 ! ! A46 A(14,19,20) 119.6138 -DE/DX = 0.0 ! ! A47 A(18,19,20) 120.1585 -DE/DX = 0.0 ! ! A48 A(17,22,23) 111.0819 -DE/DX = 0.0 ! ! A49 A(17,22,24) 111.2182 -DE/DX = 0.0 ! ! A50 A(17,22,25) 111.2827 -DE/DX = 0.0 ! ! A51 A(23,22,24) 107.405 -DE/DX = 0.0 ! ! A52 A(23,22,25) 107.5369 -DE/DX = 0.0 ! ! A53 A(24,22,25) 108.1396 -DE/DX = 0.0 ! ! A54 A(4,29,30) 107.2461 -DE/DX = 0.0 ! ! D1 D(31,1,2,3) -179.705 -DE/DX = 0.0 ! ! D2 D(32,1,2,3) -60.5596 -DE/DX = 0.0 ! ! D3 D(33,1,2,3) 61.18 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 179.308 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) -0.5781 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) -179.9153 -DE/DX = 0.0 ! ! D7 D(2,3,4,29) 0.0021 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) -0.0218 -DE/DX = 0.0 ! ! D9 D(8,3,4,29) 179.8956 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) 179.9789 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) -0.039 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) 0.1001 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) -179.9178 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) -0.1031 -DE/DX = 0.0 ! ! D15 D(3,4,5,12) 179.6218 -DE/DX = 0.0 ! ! D16 D(29,4,5,6) 179.9803 -DE/DX = 0.0 ! ! D17 D(29,4,5,12) -0.2947 -DE/DX = 0.0 ! ! D18 D(3,4,29,30) -0.5741 -DE/DX = 0.0 ! ! D19 D(5,4,29,30) 179.343 -DE/DX = 0.0 ! ! D20 D(4,5,6,7) 0.1513 -DE/DX = 0.0 ! ! D21 D(4,5,6,11) -179.9418 -DE/DX = 0.0 ! ! D22 D(12,5,6,7) -179.568 -DE/DX = 0.0 ! ! D23 D(12,5,6,11) 0.3389 -DE/DX = 0.0 ! ! D24 D(4,5,12,13) -178.7763 -DE/DX = 0.0 ! ! D25 D(4,5,12,28) 0.319 -DE/DX = 0.0 ! ! D26 D(6,5,12,13) 0.9415 -DE/DX = 0.0 ! ! D27 D(6,5,12,28) -179.9632 -DE/DX = 0.0 ! ! D28 D(5,6,7,8) -0.0741 -DE/DX = 0.0 ! ! D29 D(5,6,7,10) 179.9894 -DE/DX = 0.0 ! ! D30 D(11,6,7,8) -179.9774 -DE/DX = 0.0 ! ! D31 D(11,6,7,10) 0.0861 -DE/DX = 0.0 ! ! D32 D(6,7,8,3) -0.0525 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) 179.9653 -DE/DX = 0.0 ! ! D34 D(10,7,8,3) 179.8847 -DE/DX = 0.0 ! ! D35 D(10,7,8,9) -0.0975 -DE/DX = 0.0 ! ! D36 D(5,12,13,14) -178.0564 -DE/DX = 0.0 ! ! D37 D(28,12,13,14) 2.9017 -DE/DX = 0.0 ! ! D38 D(12,13,14,15) -142.2796 -DE/DX = 0.0 ! ! D39 D(12,13,14,19) 39.7165 -DE/DX = 0.0 ! ! D40 D(13,14,15,16) 179.5917 -DE/DX = 0.0 ! ! D41 D(13,14,15,27) 0.6042 -DE/DX = 0.0 ! ! D42 D(19,14,15,16) -2.3115 -DE/DX = 0.0 ! ! D43 D(19,14,15,27) 178.7009 -DE/DX = 0.0 ! ! D44 D(13,14,19,18) 179.4529 -DE/DX = 0.0 ! ! D45 D(13,14,19,20) 1.1862 -DE/DX = 0.0 ! ! D46 D(15,14,19,18) 1.4671 -DE/DX = 0.0 ! ! D47 D(15,14,19,20) -176.7995 -DE/DX = 0.0 ! ! D48 D(14,15,16,17) 1.733 -DE/DX = 0.0 ! ! D49 D(14,15,16,26) -178.834 -DE/DX = 0.0 ! ! D50 D(27,15,16,17) -179.3091 -DE/DX = 0.0 ! ! D51 D(27,15,16,26) 0.1239 -DE/DX = 0.0 ! ! D52 D(15,16,17,18) -0.2635 -DE/DX = 0.0 ! ! D53 D(15,16,17,22) 177.8071 -DE/DX = 0.0 ! ! D54 D(26,16,17,18) -179.6976 -DE/DX = 0.0 ! ! D55 D(26,16,17,22) -1.6271 -DE/DX = 0.0 ! ! D56 D(16,17,18,19) -0.5893 -DE/DX = 0.0 ! ! D57 D(16,17,18,21) 178.9924 -DE/DX = 0.0 ! ! D58 D(22,17,18,19) -178.6545 -DE/DX = 0.0 ! ! D59 D(22,17,18,21) 0.9272 -DE/DX = 0.0 ! ! D60 D(16,17,22,23) -84.0193 -DE/DX = 0.0 ! ! D61 D(16,17,22,24) 35.5557 -DE/DX = 0.0 ! ! D62 D(16,17,22,25) 156.1963 -DE/DX = 0.0 ! ! D63 D(18,17,22,23) 93.9915 -DE/DX = 0.0 ! ! D64 D(18,17,22,24) -146.4336 -DE/DX = 0.0 ! ! D65 D(18,17,22,25) -25.793 -DE/DX = 0.0 ! ! D66 D(17,18,19,14) -0.023 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) 178.2342 -DE/DX = 0.0 ! ! D68 D(21,18,19,14) -179.6045 -DE/DX = 0.0 ! ! D69 D(21,18,19,20) -1.3473 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002353 -0.000437 -0.001795 2 8 0 0.001106 -0.002540 1.409752 3 6 0 1.218744 -0.001427 2.035215 4 6 0 1.124700 0.011930 3.439480 5 6 0 2.280352 0.016478 4.217982 6 6 0 3.531638 0.005335 3.579350 7 6 0 3.618756 -0.006768 2.201249 8 6 0 2.456499 -0.009693 1.415700 9 1 0 2.532801 -0.018650 0.334122 10 1 0 4.587960 -0.015162 1.714114 11 1 0 4.417738 0.008156 4.204630 12 6 0 2.166369 0.038885 5.682559 13 7 0 3.201140 0.066949 6.428067 14 6 0 3.026284 0.045370 7.825700 15 6 0 3.888792 0.824203 8.604014 16 6 0 3.759219 0.849563 9.985215 17 6 0 2.793496 0.075333 10.636075 18 6 0 1.956720 -0.722398 9.854444 19 6 0 2.065446 -0.742849 8.468020 20 1 0 1.423502 -1.392433 7.879763 21 1 0 1.209224 -1.345491 10.340115 22 6 0 2.691453 0.071085 12.140121 23 1 0 3.398932 -0.640339 12.581259 24 1 0 2.917803 1.057579 12.555077 25 1 0 1.688464 -0.214695 12.469112 26 1 0 4.425688 1.475157 10.574444 27 1 0 4.645437 1.416420 8.098866 28 1 0 1.149565 0.045650 6.092416 29 8 0 -0.098680 0.021995 4.024364 30 1 0 -0.758660 0.027203 3.311559 31 1 0 -1.043081 0.003649 -0.309291 32 1 0 0.504617 0.892938 -0.391155 33 1 0 0.497808 -0.896143 -0.394393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.411549 0.000000 3 C 2.372555 1.368885 0.000000 4 C 3.619695 2.320015 1.407474 0.000000 5 C 4.795424 3.616833 2.427305 1.393420 0.000000 6 C 5.027970 4.143896 2.780985 2.411007 1.404881 7 C 4.234598 3.703225 2.405755 2.784579 2.420553 8 C 2.834116 2.455411 1.384162 2.422776 2.807934 9 H 2.552712 2.750767 2.149596 3.409829 3.892215 10 H 4.896158 4.596959 3.384511 3.869340 3.405203 11 H 6.098337 5.226671 3.865232 3.380764 2.137443 12 C 6.082466 4.790298 3.768652 2.473298 1.469177 13 N 7.181916 5.952187 4.819930 3.639544 2.394759 14 C 8.391420 7.093545 6.066227 4.780801 3.684138 15 C 9.478628 8.219185 7.138623 5.913746 4.740967 16 C 10.704061 9.401493 8.389321 7.105559 6.011827 17 C 10.998205 9.639946 8.744172 7.387820 6.438843 18 C 10.074038 8.698014 7.886999 6.510243 5.693890 19 C 8.749017 7.391124 6.530513 5.171161 4.322683 20 H 8.128732 6.768756 6.011287 4.666650 4.015951 21 H 10.498610 9.111227 8.412964 7.033384 6.362609 22 C 12.436339 11.062740 10.211918 8.840779 7.932987 23 H 13.049118 11.694212 10.787979 9.442971 8.463275 24 H 12.934230 11.569324 10.708679 9.348942 8.425995 25 H 12.586199 11.189354 10.446642 9.050052 8.275561 26 H 11.558551 10.283583 9.240304 7.996578 6.865480 27 H 9.443857 8.266045 7.107769 6.006501 4.755494 28 H 6.201422 4.821683 4.058064 2.653267 2.189300 29 O 4.027489 2.616630 2.385973 1.356042 2.386905 30 H 3.399739 2.048170 2.353721 1.887761 3.171327 31 H 1.089726 2.011336 3.257696 4.330430 5.616189 32 H 1.096352 2.073323 2.682747 3.979251 5.016529 33 H 1.096312 2.073687 2.687612 3.989508 5.028354 6 7 8 9 10 6 C 0.000000 7 C 1.380905 0.000000 8 C 2.416098 1.402832 0.000000 9 H 3.395549 2.160001 1.084304 0.000000 10 H 2.143675 1.084771 2.152257 2.475494 0.000000 11 H 1.084508 2.156880 3.409531 4.305176 2.496435 12 C 2.507703 3.772404 4.276987 5.361284 4.649256 13 N 2.868487 4.248038 5.067957 6.131083 4.914404 14 C 4.276502 5.655810 6.435509 7.508086 6.308247 15 C 5.103464 6.462107 7.376902 8.422602 6.975965 16 C 6.465263 7.832188 8.710453 9.767369 8.357373 17 C 7.095571 8.475499 9.226923 10.305680 9.101082 18 C 6.510512 7.864216 8.483521 9.563664 8.584206 19 C 5.158351 6.498231 7.101102 8.179437 7.246230 20 H 4.989142 6.243775 6.690527 7.749485 7.065826 21 H 7.275045 8.592972 9.109623 10.179993 9.359142 22 C 8.602153 9.982341 10.727298 11.807406 10.597443 23 H 9.026011 10.401651 11.222994 12.293455 10.949862 24 H 9.058018 10.431967 11.199892 12.274292 11.021192 25 H 9.081496 10.449797 11.081959 12.165908 11.140775 26 H 7.203543 8.541524 9.484991 10.520393 8.986257 27 H 4.863922 6.153164 7.175650 8.173977 6.543530 28 H 3.462860 4.608778 4.856214 5.922451 5.567386 29 O 3.657529 4.140520 3.651721 4.532574 5.225250 30 H 4.298702 4.516161 3.732679 4.438576 5.580320 31 H 6.004130 5.294870 3.901645 3.633375 5.983573 32 H 5.071055 4.150650 2.808792 2.338921 4.683001 33 H 5.080100 4.155558 2.810463 2.332794 4.685219 11 12 13 14 15 11 H 0.000000 12 C 2.693303 0.000000 13 N 2.535200 1.275665 0.000000 14 C 3.879391 2.309231 1.408693 0.000000 15 C 4.505584 3.481144 2.404379 1.398668 0.000000 16 C 5.878501 4.659101 3.684731 2.418146 1.387498 17 C 6.633714 4.993190 4.227715 2.820159 2.426881 18 C 6.205700 4.245955 3.729840 2.418520 2.772806 19 C 4.926842 2.894838 2.471230 1.398955 2.408056 20 H 4.943045 2.725477 2.719781 2.153859 3.393474 21 H 7.054863 4.952318 4.611598 3.399778 3.860273 22 C 8.121332 6.478955 5.734750 4.327471 3.808525 23 H 8.463239 7.040783 6.196866 4.819171 4.266536 24 H 8.548746 6.988126 6.213041 4.837701 4.075314 25 H 8.706334 6.808083 6.233918 4.839284 4.567246 26 H 6.536565 5.576552 4.546977 3.399737 2.143500 27 H 4.147304 3.725845 2.588172 2.139171 1.085545 28 H 3.774400 1.096321 2.078960 2.554671 3.797055 29 O 4.520035 2.807195 4.082722 4.920986 6.125085 30 H 5.252907 3.765311 5.039267 5.890975 7.088306 31 H 7.084917 6.797358 7.963003 9.096128 10.219769 32 H 6.100540 6.354591 7.379382 8.636774 9.610953 33 H 6.110206 6.370849 7.401453 8.651564 9.768811 16 17 18 19 20 16 C 0.000000 17 C 1.398454 0.000000 18 C 2.395238 1.395534 0.000000 19 C 2.776063 2.428980 1.390832 0.000000 20 H 3.862001 3.410056 2.152356 1.086323 0.000000 21 H 3.383296 2.148547 1.087599 2.145002 2.470112 22 C 2.527800 1.507510 2.528590 3.812965 4.679769 23 H 3.014806 2.159278 3.085811 4.325208 5.154807 24 H 2.712092 2.159358 3.374228 4.546657 5.485805 25 H 3.404470 2.159915 2.676978 4.053369 4.745461 26 H 1.087537 2.151129 3.382816 3.863588 4.949494 27 H 2.159867 3.415499 3.858212 3.384534 4.280015 28 H 4.755046 4.832001 3.923551 2.665345 2.310353 29 O 7.148427 7.216804 6.226446 5.001451 4.379697 30 H 8.100938 8.140557 7.123519 5.929388 5.257916 31 H 11.390984 11.598513 10.622027 9.341380 8.665661 32 H 10.874897 11.291911 10.473309 9.143137 8.629910 33 H 11.019100 11.308633 10.353611 9.001297 8.340555 21 22 23 24 25 21 H 0.000000 22 C 2.728317 0.000000 23 H 3.211665 1.096018 0.000000 24 H 3.687824 1.093889 1.764964 0.000000 25 H 2.457844 1.093568 1.766197 1.771256 0.000000 26 H 4.284461 2.725864 3.091417 2.524083 3.733331 27 H 4.945595 4.686121 5.086834 4.792839 5.522977 28 H 4.470098 6.241218 6.901834 6.776183 6.404720 29 O 6.593129 8.582119 9.267817 9.107397 8.635026 30 H 7.426806 9.478856 10.181283 10.001034 9.481967 31 H 10.968268 12.997660 13.649633 13.501531 13.068917 32 H 10.984862 12.747179 13.379519 13.170250 12.962052 33 H 10.767436 12.761726 13.298477 13.317739 12.936452 26 27 28 29 30 26 H 0.000000 27 H 2.486006 0.000000 28 H 5.732804 4.257461 0.000000 29 O 8.092288 6.407233 2.415681 0.000000 30 H 9.040106 7.352040 3.372659 0.971437 0.000000 31 H 12.269003 10.249500 6.766928 4.435402 3.632080 32 H 11.660108 9.460490 6.570430 4.540849 4.006926 33 H 11.889772 9.730684 6.587143 4.552382 4.020617 31 32 33 31 H 0.000000 32 H 1.786870 0.000000 33 H 1.786395 1.789097 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 5.922928 -0.949938 -0.185758 2 8 0 4.540045 -1.231660 -0.212944 3 6 0 3.684521 -0.177519 -0.037698 4 6 0 2.327096 -0.545163 -0.094424 5 6 0 1.333925 0.419164 0.064645 6 6 0 1.710498 1.754862 0.283261 7 6 0 3.043652 2.110809 0.337134 8 6 0 4.045026 1.141744 0.175579 9 1 0 5.089742 1.428858 0.218558 10 1 0 3.327953 3.143939 0.506076 11 1 0 0.921198 2.488529 0.405302 12 6 0 -0.078724 0.021671 -0.005361 13 7 0 -1.015735 0.879266 0.112378 14 6 0 -2.350176 0.429286 0.077733 15 6 0 -3.293206 1.231105 -0.573461 16 6 0 -4.621083 0.835540 -0.647089 17 6 0 -5.057963 -0.349111 -0.045915 18 6 0 -4.116604 -1.128330 0.628010 19 6 0 -2.779509 -0.751131 0.693659 20 1 0 -2.068074 -1.357058 1.247564 21 1 0 -4.436752 -2.045412 1.117232 22 6 0 -6.511376 -0.747054 -0.088553 23 1 0 -7.076845 -0.261355 0.714937 24 1 0 -6.973862 -0.456146 -1.036220 25 1 0 -6.630769 -1.827485 0.031048 26 1 0 -5.338094 1.461252 -1.173510 27 1 0 -2.955458 2.156077 -1.030365 28 1 0 -0.277800 -1.042430 -0.178500 29 8 0 1.997641 -1.843362 -0.306531 30 1 0 2.827560 -2.339618 -0.399559 31 1 0 6.432510 -1.899766 -0.345927 32 1 0 6.194616 -0.246979 -0.982013 33 1 0 6.218685 -0.532707 0.783956 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4383769 0.1490351 0.1375856 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.68836 -19.66978 -14.75043 -10.61500 -10.61369 Alpha occ. eigenvalues -- -10.61340 -10.58718 -10.56887 -10.55826 -10.55282 Alpha occ. eigenvalues -- -10.54768 -10.54753 -10.54406 -10.54074 -10.53985 Alpha occ. eigenvalues -- -10.53907 -10.53690 -10.53604 -1.21325 -1.17774 Alpha occ. eigenvalues -- -1.03543 -0.95902 -0.94249 -0.87235 -0.85351 Alpha occ. eigenvalues -- -0.84174 -0.83110 -0.79789 -0.77215 -0.72212 Alpha occ. eigenvalues -- -0.69765 -0.68549 -0.66251 -0.63772 -0.62897 Alpha occ. eigenvalues -- -0.59099 -0.58981 -0.56421 -0.55704 -0.53354 Alpha occ. eigenvalues -- -0.52673 -0.52224 -0.50998 -0.50228 -0.49605 Alpha occ. eigenvalues -- -0.48394 -0.47760 -0.47422 -0.46685 -0.44956 Alpha occ. eigenvalues -- -0.44792 -0.43101 -0.42345 -0.41396 -0.40847 Alpha occ. eigenvalues -- -0.40378 -0.40044 -0.38838 -0.37315 -0.32704 Alpha occ. eigenvalues -- -0.29513 -0.29294 -0.26598 -0.25252 Alpha virt. eigenvalues -- -0.01331 0.04399 0.05122 0.05812 0.10914 Alpha virt. eigenvalues -- 0.11688 0.13436 0.15039 0.16724 0.17550 Alpha virt. eigenvalues -- 0.18129 0.19093 0.19368 0.20364 0.20470 Alpha virt. eigenvalues -- 0.21452 0.22646 0.22886 0.23349 0.24225 Alpha virt. eigenvalues -- 0.24507 0.25808 0.26351 0.26794 0.28227 Alpha virt. eigenvalues -- 0.30812 0.31107 0.33441 0.36176 0.36373 Alpha virt. eigenvalues -- 0.38149 0.38821 0.39867 0.40997 0.42913 Alpha virt. eigenvalues -- 0.43739 0.50290 0.53579 0.54690 0.55223 Alpha virt. eigenvalues -- 0.55484 0.56334 0.56647 0.57161 0.58017 Alpha virt. eigenvalues -- 0.58990 0.59542 0.60415 0.61820 0.62050 Alpha virt. eigenvalues -- 0.63605 0.64066 0.64825 0.65582 0.65691 Alpha virt. eigenvalues -- 0.66021 0.66478 0.66783 0.68029 0.68663 Alpha virt. eigenvalues -- 0.69246 0.70047 0.71136 0.72523 0.72722 Alpha virt. eigenvalues -- 0.73191 0.75545 0.76592 0.78131 0.79184 Alpha virt. eigenvalues -- 0.79550 0.81100 0.81710 0.84438 0.85206 Alpha virt. eigenvalues -- 0.87471 0.88063 0.88609 0.90141 0.90803 Alpha virt. eigenvalues -- 0.91579 0.91831 0.92094 0.93188 0.93547 Alpha virt. eigenvalues -- 0.94322 0.95645 0.96780 0.97467 0.98135 Alpha virt. eigenvalues -- 0.98285 0.99239 1.00055 1.01291 1.02347 Alpha virt. eigenvalues -- 1.03588 1.04577 1.06131 1.06803 1.07065 Alpha virt. eigenvalues -- 1.09524 1.10655 1.11758 1.12989 1.13988 Alpha virt. eigenvalues -- 1.16125 1.17371 1.19107 1.19736 1.23341 Alpha virt. eigenvalues -- 1.24650 1.25727 1.28329 1.28599 1.30297 Alpha virt. eigenvalues -- 1.32461 1.34182 1.37104 1.37475 1.38320 Alpha virt. eigenvalues -- 1.41575 1.43584 1.45408 1.45813 1.46312 Alpha virt. eigenvalues -- 1.48876 1.49428 1.50935 1.52045 1.52176 Alpha virt. eigenvalues -- 1.52412 1.53857 1.55884 1.56004 1.57679 Alpha virt. eigenvalues -- 1.58424 1.67127 1.70362 1.72476 1.77668 Alpha virt. eigenvalues -- 1.79573 1.80216 1.82288 1.83330 1.85454 Alpha virt. eigenvalues -- 1.86391 1.87184 1.88797 1.89776 1.90317 Alpha virt. eigenvalues -- 1.93660 1.94950 1.96405 1.97194 1.97822 Alpha virt. eigenvalues -- 1.99059 2.01139 2.01824 2.02870 2.05248 Alpha virt. eigenvalues -- 2.06396 2.07023 2.09722 2.11730 2.12861 Alpha virt. eigenvalues -- 2.15388 2.15580 2.17134 2.19211 2.19867 Alpha virt. eigenvalues -- 2.21198 2.24280 2.26279 2.27439 2.27768 Alpha virt. eigenvalues -- 2.28438 2.30034 2.30724 2.33788 2.35532 Alpha virt. eigenvalues -- 2.36127 2.36212 2.37894 2.39395 2.40257 Alpha virt. eigenvalues -- 2.41258 2.43920 2.48000 2.50208 2.51413 Alpha virt. eigenvalues -- 2.52407 2.53782 2.59180 2.63754 2.64595 Alpha virt. eigenvalues -- 2.65666 2.67286 2.68599 2.69338 2.70916 Alpha virt. eigenvalues -- 2.72413 2.73401 2.78728 2.80657 2.82268 Alpha virt. eigenvalues -- 2.84746 2.86463 2.87941 2.89118 2.94215 Alpha virt. eigenvalues -- 2.97821 3.01625 3.06919 3.13777 3.22525 Alpha virt. eigenvalues -- 3.30982 3.45174 3.47114 3.99132 4.09412 Alpha virt. eigenvalues -- 4.12229 4.13284 4.15176 4.16100 4.18922 Alpha virt. eigenvalues -- 4.23394 4.24261 4.28522 4.30852 4.36686 Alpha virt. eigenvalues -- 4.37540 4.44742 4.49616 4.60171 4.76800 Alpha virt. eigenvalues -- 5.00278 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.908556 0.228965 -0.046710 0.004273 -0.000084 0.000003 2 O 0.228965 8.332234 0.234989 -0.051738 0.003122 0.000296 3 C -0.046710 0.234989 4.763765 0.437444 -0.044801 -0.051371 4 C 0.004273 -0.051738 0.437444 4.718096 0.539430 -0.044347 5 C -0.000084 0.003122 -0.044801 0.539430 4.912266 0.534278 6 C 0.000003 0.000296 -0.051371 -0.044347 0.534278 4.966451 7 C 0.000096 0.003451 -0.000630 -0.047781 -0.022634 0.533447 8 C -0.004556 -0.071000 0.493278 -0.036293 -0.038775 -0.037853 9 H 0.005775 -0.006582 -0.040843 0.002281 0.000769 0.003456 10 H -0.000008 -0.000043 0.002658 0.001003 0.002673 -0.032353 11 H 0.000000 0.000002 0.000217 0.005515 -0.032853 0.364144 12 C 0.000003 -0.000068 0.011108 -0.041190 0.305883 -0.061467 13 N 0.000000 0.000000 -0.000180 0.003055 -0.066051 -0.001562 14 C 0.000000 0.000000 0.000003 -0.000149 0.005963 0.000406 15 C 0.000000 0.000000 0.000000 0.000005 -0.000399 -0.000002 16 C 0.000000 0.000000 0.000000 0.000000 0.000002 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000004 -0.000001 19 C 0.000000 0.000000 0.000000 -0.000021 0.000313 0.000041 20 H 0.000000 0.000000 0.000000 0.000002 -0.000332 0.000010 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 -0.000077 0.000010 28 H 0.000000 0.000004 0.000365 -0.008005 -0.064043 0.006964 29 O 0.000224 -0.011851 -0.080146 0.311152 -0.070515 0.004107 30 H -0.001074 0.025891 -0.015245 -0.033380 0.005424 -0.000058 31 H 0.391466 -0.032317 0.003162 0.000050 0.000004 0.000000 32 H 0.376531 -0.037183 -0.003776 -0.000222 -0.000005 -0.000007 33 H 0.376630 -0.037091 -0.003904 -0.000254 -0.000003 -0.000008 7 8 9 10 11 12 1 C 0.000096 -0.004556 0.005775 -0.000008 0.000000 0.000003 2 O 0.003451 -0.071000 -0.006582 -0.000043 0.000002 -0.000068 3 C -0.000630 0.493278 -0.040843 0.002658 0.000217 0.011108 4 C -0.047781 -0.036293 0.002281 0.001003 0.005515 -0.041190 5 C -0.022634 -0.038775 0.000769 0.002673 -0.032853 0.305883 6 C 0.533447 -0.037853 0.003456 -0.032353 0.364144 -0.061467 7 C 4.912775 0.494007 -0.030411 0.368433 -0.040989 0.007747 8 C 0.494007 5.073830 0.363003 -0.036423 0.004298 -0.000352 9 H -0.030411 0.363003 0.538090 -0.004175 -0.000141 0.000012 10 H 0.368433 -0.036423 -0.004175 0.536833 -0.003693 -0.000164 11 H -0.040989 0.004298 -0.000141 -0.003693 0.507573 -0.013307 12 C 0.007747 -0.000352 0.000012 -0.000164 -0.013307 4.898382 13 N 0.000562 0.000012 0.000000 0.000002 0.015477 0.534319 14 C -0.000007 0.000000 0.000000 0.000000 -0.000030 -0.060187 15 C 0.000000 0.000000 0.000000 0.000000 -0.000037 0.001819 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000172 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000016 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000286 19 C 0.000000 0.000000 0.000000 0.000000 0.000029 -0.009117 20 H 0.000000 0.000000 0.000000 0.000000 0.000002 0.004241 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000004 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 27 H 0.000000 0.000000 0.000000 0.000000 0.000076 0.000484 28 H -0.000044 -0.000048 0.000000 0.000002 0.000345 0.363377 29 O -0.000253 0.005212 -0.000043 0.000001 -0.000043 -0.003442 30 H -0.000105 0.001335 -0.000013 0.000000 0.000005 -0.000199 31 H 0.000001 0.000197 0.000008 0.000000 0.000000 0.000000 32 H -0.000105 0.004271 0.000773 0.000002 0.000000 0.000000 33 H -0.000095 0.004166 0.000787 0.000002 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 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 -0.000180 0.000003 0.000000 0.000000 0.000000 0.000000 4 C 0.003055 -0.000149 0.000005 0.000000 0.000000 0.000000 5 C -0.066051 0.005963 -0.000399 0.000002 0.000000 0.000004 6 C -0.001562 0.000406 -0.000002 0.000000 0.000000 -0.000001 7 C 0.000562 -0.000007 0.000000 0.000000 0.000000 0.000000 8 C 0.000012 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.015477 -0.000030 -0.000037 0.000000 0.000000 0.000000 12 C 0.534319 -0.060187 0.001819 -0.000172 0.000016 0.000286 13 N 6.902035 0.301934 -0.068019 0.004782 0.000338 0.006147 14 C 0.301934 4.590392 0.553071 -0.022863 -0.027956 -0.016836 15 C -0.068019 0.553071 4.970520 0.517997 -0.036235 -0.045140 16 C 0.004782 -0.022863 0.517997 4.955943 0.563638 -0.028810 17 C 0.000338 -0.027956 -0.036235 0.563638 4.663315 0.575571 18 C 0.006147 -0.016836 -0.045140 -0.028810 0.575571 4.959859 19 C -0.072211 0.526216 -0.060773 -0.049168 -0.036077 0.492034 20 H -0.008457 -0.039986 0.004999 0.000523 0.003165 -0.034488 21 H -0.000111 0.002706 0.000649 0.005192 -0.041444 0.361354 22 C 0.000001 0.000424 0.005817 -0.062848 0.348441 -0.059328 23 H 0.000000 0.000051 -0.000137 -0.002157 -0.028517 -0.001678 24 H 0.000000 -0.000003 0.000183 -0.003027 -0.031807 0.002625 25 H 0.000000 0.000002 -0.000142 0.003181 -0.032683 -0.002679 26 H -0.000107 0.003194 -0.035979 0.364512 -0.044203 0.005308 27 H -0.001024 -0.036316 0.356665 -0.037808 0.003598 0.000197 28 H -0.066978 -0.008875 0.000839 -0.000007 -0.000016 -0.000613 29 O 0.000185 0.000012 0.000000 0.000000 0.000000 0.000000 30 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C -0.000021 0.000002 0.000000 0.000000 0.000000 0.000000 5 C 0.000313 -0.000332 0.000000 0.000000 0.000000 0.000000 6 C 0.000041 0.000010 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000029 0.000002 0.000000 0.000000 0.000000 0.000000 12 C -0.009117 0.004241 -0.000004 0.000000 0.000000 0.000000 13 N -0.072211 -0.008457 -0.000111 0.000001 0.000000 0.000000 14 C 0.526216 -0.039986 0.002706 0.000424 0.000051 -0.000003 15 C -0.060773 0.004999 0.000649 0.005817 -0.000137 0.000183 16 C -0.049168 0.000523 0.005192 -0.062848 -0.002157 -0.003027 17 C -0.036077 0.003165 -0.041444 0.348441 -0.028517 -0.031807 18 C 0.492034 -0.034488 0.361354 -0.059328 -0.001678 0.002625 19 C 5.033631 0.359050 -0.034852 0.006600 -0.000200 -0.000132 20 H 0.359050 0.546885 -0.004378 -0.000160 0.000001 0.000003 21 H -0.034852 -0.004378 0.560205 -0.007573 0.000344 0.000040 22 C 0.006600 -0.000160 -0.007573 5.199023 0.371189 0.375279 23 H -0.000200 0.000001 0.000344 0.371189 0.535438 -0.028831 24 H -0.000132 0.000003 0.000040 0.375279 -0.028831 0.535633 25 H 0.000222 -0.000005 0.004596 0.375593 -0.027702 -0.025172 26 H 0.000472 0.000018 -0.000170 -0.007044 0.000573 0.003668 27 H 0.006702 -0.000146 0.000018 -0.000147 0.000000 -0.000002 28 H 0.011280 0.004602 0.000025 0.000000 0.000000 0.000000 29 O -0.000008 -0.000003 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000000 0.000224 -0.001074 2 O 0.000000 0.000000 0.000000 0.000004 -0.011851 0.025891 3 C 0.000000 0.000000 0.000000 0.000365 -0.080146 -0.015245 4 C 0.000000 0.000000 0.000000 -0.008005 0.311152 -0.033380 5 C 0.000000 0.000000 -0.000077 -0.064043 -0.070515 0.005424 6 C 0.000000 0.000000 0.000010 0.006964 0.004107 -0.000058 7 C 0.000000 0.000000 0.000000 -0.000044 -0.000253 -0.000105 8 C 0.000000 0.000000 0.000000 -0.000048 0.005212 0.001335 9 H 0.000000 0.000000 0.000000 0.000000 -0.000043 -0.000013 10 H 0.000000 0.000000 0.000000 0.000002 0.000001 0.000000 11 H 0.000000 0.000000 0.000076 0.000345 -0.000043 0.000005 12 C 0.000000 0.000001 0.000484 0.363377 -0.003442 -0.000199 13 N 0.000000 -0.000107 -0.001024 -0.066978 0.000185 0.000002 14 C 0.000002 0.003194 -0.036316 -0.008875 0.000012 0.000000 15 C -0.000142 -0.035979 0.356665 0.000839 0.000000 0.000000 16 C 0.003181 0.364512 -0.037808 -0.000007 0.000000 0.000000 17 C -0.032683 -0.044203 0.003598 -0.000016 0.000000 0.000000 18 C -0.002679 0.005308 0.000197 -0.000613 0.000000 0.000000 19 C 0.000222 0.000472 0.006702 0.011280 -0.000008 0.000000 20 H -0.000005 0.000018 -0.000146 0.004602 -0.000003 0.000000 21 H 0.004596 -0.000170 0.000018 0.000025 0.000000 0.000000 22 C 0.375593 -0.007044 -0.000147 0.000000 0.000000 0.000000 23 H -0.027702 0.000573 0.000000 0.000000 0.000000 0.000000 24 H -0.025172 0.003668 -0.000002 0.000000 0.000000 0.000000 25 H 0.535135 0.000028 0.000002 0.000000 0.000000 0.000000 26 H 0.000028 0.560702 -0.004699 0.000000 0.000000 0.000000 27 H 0.000002 -0.004699 0.544464 0.000114 0.000000 0.000000 28 H 0.000000 0.000000 0.000114 0.579079 0.006105 -0.000117 29 O 0.000000 0.000000 0.000000 0.006105 8.268158 0.253623 30 H 0.000000 0.000000 0.000000 -0.000117 0.253623 0.309606 31 H 0.000000 0.000000 0.000000 0.000000 0.000008 -0.000120 32 H 0.000000 0.000000 0.000000 0.000000 -0.000018 0.000086 33 H 0.000000 0.000000 0.000000 0.000000 -0.000018 0.000091 31 32 33 1 C 0.391466 0.376531 0.376630 2 O -0.032317 -0.037183 -0.037091 3 C 0.003162 -0.003776 -0.003904 4 C 0.000050 -0.000222 -0.000254 5 C 0.000004 -0.000005 -0.000003 6 C 0.000000 -0.000007 -0.000008 7 C 0.000001 -0.000105 -0.000095 8 C 0.000197 0.004271 0.004166 9 H 0.000008 0.000773 0.000787 10 H 0.000000 0.000002 0.000002 11 H 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 13 N 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 29 O 0.000008 -0.000018 -0.000018 30 H -0.000120 0.000086 0.000091 31 H 0.501761 -0.027749 -0.027955 32 H -0.027749 0.561083 -0.044983 33 H -0.027955 -0.044983 0.561464 Mulliken charges: 1 1 C -0.240086 2 O -0.581079 3 C 0.340618 4 C 0.241074 5 C 0.030443 6 C -0.184586 7 C -0.177468 8 C -0.218309 9 H 0.167255 10 H 0.165251 11 H 0.193409 12 C 0.061992 13 N -0.484152 14 C 0.228834 15 C -0.165698 16 C -0.208908 17 C 0.120856 18 C -0.213812 19 C -0.174031 20 H 0.164453 21 H 0.153403 22 C -0.545268 23 H 0.181626 24 H 0.171543 25 H 0.169624 26 H 0.153724 27 H 0.167889 28 H 0.175644 29 O -0.682448 30 H 0.454249 31 H 0.191484 32 H 0.171302 33 H 0.171172 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.293871 2 O -0.581079 3 C 0.340618 4 C 0.241074 5 C 0.030443 6 C 0.008823 7 C -0.012217 8 C -0.051054 12 C 0.237636 13 N -0.484152 14 C 0.228834 15 C 0.002192 16 C -0.055184 17 C 0.120856 18 C -0.060409 19 C -0.009578 22 C -0.022475 29 O -0.228200 Electronic spatial extent (au): = 7573.9612 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.5045 Y= -1.1078 Z= -0.1708 Tot= 3.6794 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.5397 YY= -99.1965 ZZ= -107.7006 XY= -0.8894 XZ= 0.4050 YZ= -1.9924 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 23.2726 YY= -7.3842 ZZ= -15.8883 XY= -0.8894 XZ= 0.4050 YZ= -1.9924 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 154.0595 YYY= -15.1431 ZZZ= -4.1484 XYY= 23.0358 XXY= -26.9626 XXZ= -12.0163 XZZ= 7.2414 YZZ= -7.6419 YYZ= -0.2396 XYZ= 16.0631 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7508.2420 YYYY= -861.6529 ZZZZ= -216.2030 XXXY= -143.2395 XXXZ= 6.6571 YYYX= -52.6573 YYYZ= 6.5429 ZZZX= -9.2208 ZZZY= -1.4630 XXYY= -1551.2574 XXZZ= -1577.2450 YYZZ= -192.6576 XXYZ= -24.9172 YYXZ= -2.1359 ZZXY= -26.7730 N-N= 1.176884975986D+03 E-N=-4.179950476963D+03 KE= 7.788462944661D+02 1\1\GINC-COMPUTE-0-2\FOpt\RM062X\6-31G(d)\C15H15N1O2\ZDANOVSKAIA\30-Ap r-2018\0\\#N M062X/6-31G(d) OPT=(maxcycle=100) FREQ Geom=Connectivity\ \2-Methoxy-6-[[(4-methylphenyl)imino]methyl]phenol\\0,1\C,0.0023529295 ,-0.000436652,-0.0017954872\O,0.0011061786,-0.0025403936,1.4097516624\ C,1.2187435206,-0.001426772,2.0352146117\C,1.1246999226,0.0119295744,3 .4394801585\C,2.2803524746,0.0164783236,4.2179820264\C,3.5316375054,0. 0053347735,3.5793499965\C,3.6187561554,-0.0067684883,2.201249129\C,2.4 564991635,-0.0096929261,1.4157004193\H,2.5328012601,-0.0186495274,0.33 41218781\H,4.5879604982,-0.0151618895,1.7141140859\H,4.4177375173,0.00 81557607,4.204630222\C,2.1663687052,0.0388853692,5.6825588512\N,3.2011 395445,0.0669494521,6.4280672055\C,3.0262839222,0.0453704807,7.8256996 611\C,3.8887915582,0.8242029524,8.6040135551\C,3.759219279,0.849563338 8,9.9852154627\C,2.79349593,0.0753333698,10.6360753592\C,1.9567197542, -0.7223975516,9.8544442959\C,2.065446361,-0.742849098,8.4680199261\H,1 .4235021983,-1.3924327953,7.8797627481\H,1.2092235436,-1.3454907824,10 .3401150159\C,2.6914528906,0.0710853128,12.1401212589\H,3.3989323833,- 0.6403391566,12.5812589198\H,2.91780296,1.0575794723,12.555077175\H,1. 6884641645,-0.2146952114,12.4691119253\H,4.4256878233,1.4751567132,10. 5744435639\H,4.6454370389,1.4164201342,8.0988658106\H,1.1495648553,0.0 456498398,6.0924161181\O,-0.09868016,0.0219948332,4.024363587\H,-0.758 6599281,0.0272028014,3.3115594566\H,-1.0430810231,0.0036492863,-0.3092 909563\H,0.5046167909,0.8929380308,-0.3911546705\H,0.4978080352,-0.896 1434478,-0.3943926355\\Version=EM64L-G09RevD.01\State=1-A\HF=-785.4756 999\RMSD=5.044e-09\RMSF=5.035e-06\Dipole=-0.7068729,-0.0168616,-1.2631 423\Quadrupole=-4.9468577,-11.1881485,16.1350062,2.4858639,5.1019309,0 .2210734\PG=C01 [X(C15H15N1O2)]\\@ THE MORE PROGRESS PHYSICAL SCIENCES MAKE, THE MORE THEY TEND TO ENTER THE DOMAIN OF MATHEMATICS, WHICH IS A KIND OF CENTRE TO WHICH THEY ALL CONVERGE. WE MAY EVEN JUDGE THE DEGREE OF PERFECTION TO WHICH A SCIENCE HAS ARRIVED BY THE FACILITY WITH WHICH IT MAY BE SUBMITTED TO CALCULATION. -- ADOLPHE QUETELET, 1796-1874 Job cpu time: 0 days 1 hours 4 minutes 16.1 seconds. File lengths (MBytes): RWF= 58 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 09 at Mon Apr 30 08:21:12 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-31G(d) Freq -------------------------------------------------------------------- 1/6=100,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-55,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/6=100,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/264039/Gau-23328.chk" ------------------------------------------------- 2-Methoxy-6-[[(4-methylphenyl)imino]methyl]phenol ------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0023529295,-0.000436652,-0.0017954872 O,0,0.0011061786,-0.0025403936,1.4097516624 C,0,1.2187435206,-0.001426772,2.0352146117 C,0,1.1246999226,0.0119295744,3.4394801585 C,0,2.2803524746,0.0164783236,4.2179820264 C,0,3.5316375054,0.0053347735,3.5793499965 C,0,3.6187561554,-0.0067684883,2.201249129 C,0,2.4564991635,-0.0096929261,1.4157004193 H,0,2.5328012601,-0.0186495274,0.3341218781 H,0,4.5879604982,-0.0151618895,1.7141140859 H,0,4.4177375173,0.0081557607,4.204630222 C,0,2.1663687052,0.0388853692,5.6825588512 N,0,3.2011395445,0.0669494521,6.4280672055 C,0,3.0262839222,0.0453704807,7.8256996611 C,0,3.8887915582,0.8242029524,8.6040135551 C,0,3.759219279,0.8495633388,9.9852154627 C,0,2.79349593,0.0753333698,10.6360753592 C,0,1.9567197542,-0.7223975516,9.8544442959 C,0,2.065446361,-0.742849098,8.4680199261 H,0,1.4235021983,-1.3924327953,7.8797627481 H,0,1.2092235436,-1.3454907824,10.3401150159 C,0,2.6914528906,0.0710853128,12.1401212589 H,0,3.3989323833,-0.6403391566,12.5812589198 H,0,2.91780296,1.0575794723,12.555077175 H,0,1.6884641645,-0.2146952114,12.4691119253 H,0,4.4256878233,1.4751567132,10.5744435639 H,0,4.6454370389,1.4164201342,8.0988658106 H,0,1.1495648553,0.0456498398,6.0924161181 O,0,-0.09868016,0.0219948332,4.024363587 H,0,-0.7586599281,0.0272028014,3.3115594566 H,0,-1.0430810231,0.0036492863,-0.3092909563 H,0,0.5046167909,0.8929380308,-0.3911546705 H,0,0.4978080352,-0.8961434478,-0.3943926355 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4115 calculate D2E/DX2 analytically ! ! R2 R(1,31) 1.0897 calculate D2E/DX2 analytically ! ! R3 R(1,32) 1.0964 calculate D2E/DX2 analytically ! ! R4 R(1,33) 1.0963 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3689 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4075 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.3842 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3934 calculate D2E/DX2 analytically ! ! R9 R(4,29) 1.356 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4049 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.4692 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3809 calculate D2E/DX2 analytically ! ! R13 R(6,11) 1.0845 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.4028 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0848 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.0843 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.2757 calculate D2E/DX2 analytically ! ! R18 R(12,28) 1.0963 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.4087 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.3987 calculate D2E/DX2 analytically ! ! R21 R(14,19) 1.399 calculate D2E/DX2 analytically ! ! R22 R(15,16) 1.3875 calculate D2E/DX2 analytically ! ! R23 R(15,27) 1.0855 calculate D2E/DX2 analytically ! ! R24 R(16,17) 1.3985 calculate D2E/DX2 analytically ! ! R25 R(16,26) 1.0875 calculate D2E/DX2 analytically ! ! R26 R(17,18) 1.3955 calculate D2E/DX2 analytically ! ! R27 R(17,22) 1.5075 calculate D2E/DX2 analytically ! ! R28 R(18,19) 1.3908 calculate D2E/DX2 analytically ! ! R29 R(18,21) 1.0876 calculate D2E/DX2 analytically ! ! R30 R(19,20) 1.0863 calculate D2E/DX2 analytically ! ! R31 R(22,23) 1.096 calculate D2E/DX2 analytically ! ! R32 R(22,24) 1.0939 calculate D2E/DX2 analytically ! ! R33 R(22,25) 1.0936 calculate D2E/DX2 analytically ! ! R34 R(29,30) 0.9714 calculate D2E/DX2 analytically ! ! A1 A(2,1,31) 106.3399 calculate D2E/DX2 analytically ! ! A2 A(2,1,32) 110.9013 calculate D2E/DX2 analytically ! ! A3 A(2,1,33) 110.9338 calculate D2E/DX2 analytically ! ! A4 A(31,1,32) 109.6476 calculate D2E/DX2 analytically ! ! A5 A(31,1,33) 109.6075 calculate D2E/DX2 analytically ! ! A6 A(32,1,33) 109.3622 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 117.1374 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 113.3562 calculate D2E/DX2 analytically ! ! A9 A(2,3,8) 126.2221 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 120.4216 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 120.1351 calculate D2E/DX2 analytically ! ! A12 A(3,4,29) 119.3856 calculate D2E/DX2 analytically ! ! A13 A(5,4,29) 120.4793 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 118.9922 calculate D2E/DX2 analytically ! ! A15 A(4,5,12) 119.5152 calculate D2E/DX2 analytically ! ! A16 A(6,5,12) 121.492 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 120.6584 calculate D2E/DX2 analytically ! ! A18 A(5,6,11) 117.7498 calculate D2E/DX2 analytically ! ! A19 A(7,6,11) 121.5917 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 120.4367 calculate D2E/DX2 analytically ! ! A21 A(6,7,10) 120.3041 calculate D2E/DX2 analytically ! ! A22 A(8,7,10) 119.2591 calculate D2E/DX2 analytically ! ! A23 A(3,8,7) 119.3559 calculate D2E/DX2 analytically ! ! A24 A(3,8,9) 120.6255 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 120.0186 calculate D2E/DX2 analytically ! ! A26 A(5,12,13) 121.331 calculate D2E/DX2 analytically ! ! A27 A(5,12,28) 116.4059 calculate D2E/DX2 analytically ! ! A28 A(13,12,28) 122.2566 calculate D2E/DX2 analytically ! ! A29 A(12,13,14) 118.6068 calculate D2E/DX2 analytically ! ! A30 A(13,14,15) 117.8413 calculate D2E/DX2 analytically ! ! A31 A(13,14,19) 123.3274 calculate D2E/DX2 analytically ! ! A32 A(15,14,19) 118.802 calculate D2E/DX2 analytically ! ! A33 A(14,15,16) 120.4332 calculate D2E/DX2 analytically ! ! A34 A(14,15,27) 118.3373 calculate D2E/DX2 analytically ! ! A35 A(16,15,27) 121.2216 calculate D2E/DX2 analytically ! ! A36 A(15,16,17) 121.1762 calculate D2E/DX2 analytically ! ! A37 A(15,16,26) 119.5134 calculate D2E/DX2 analytically ! ! A38 A(17,16,26) 119.308 calculate D2E/DX2 analytically ! ! A39 A(16,17,18) 118.0257 calculate D2E/DX2 analytically ! ! A40 A(16,17,22) 120.8404 calculate D2E/DX2 analytically ! ! A41 A(18,17,22) 121.1051 calculate D2E/DX2 analytically ! ! A42 A(17,18,19) 121.3223 calculate D2E/DX2 analytically ! ! A43 A(17,18,21) 119.3068 calculate D2E/DX2 analytically ! ! A44 A(19,18,21) 119.3696 calculate D2E/DX2 analytically ! ! A45 A(14,19,18) 120.205 calculate D2E/DX2 analytically ! ! A46 A(14,19,20) 119.6138 calculate D2E/DX2 analytically ! ! A47 A(18,19,20) 120.1585 calculate D2E/DX2 analytically ! ! A48 A(17,22,23) 111.0819 calculate D2E/DX2 analytically ! ! A49 A(17,22,24) 111.2182 calculate D2E/DX2 analytically ! ! A50 A(17,22,25) 111.2827 calculate D2E/DX2 analytically ! ! A51 A(23,22,24) 107.405 calculate D2E/DX2 analytically ! ! A52 A(23,22,25) 107.5369 calculate D2E/DX2 analytically ! ! A53 A(24,22,25) 108.1396 calculate D2E/DX2 analytically ! ! A54 A(4,29,30) 107.2461 calculate D2E/DX2 analytically ! ! D1 D(31,1,2,3) -179.705 calculate D2E/DX2 analytically ! ! D2 D(32,1,2,3) -60.5596 calculate D2E/DX2 analytically ! ! D3 D(33,1,2,3) 61.18 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) 179.308 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,8) -0.5781 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) -179.9153 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,29) 0.0021 calculate D2E/DX2 analytically ! ! D8 D(8,3,4,5) -0.0218 calculate D2E/DX2 analytically ! ! D9 D(8,3,4,29) 179.8956 calculate D2E/DX2 analytically ! ! D10 D(2,3,8,7) 179.9789 calculate D2E/DX2 analytically ! ! D11 D(2,3,8,9) -0.039 calculate D2E/DX2 analytically ! ! D12 D(4,3,8,7) 0.1001 calculate D2E/DX2 analytically ! ! D13 D(4,3,8,9) -179.9178 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,6) -0.1031 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,12) 179.6218 calculate D2E/DX2 analytically ! ! D16 D(29,4,5,6) 179.9803 calculate D2E/DX2 analytically ! ! D17 D(29,4,5,12) -0.2947 calculate D2E/DX2 analytically ! ! D18 D(3,4,29,30) -0.5741 calculate D2E/DX2 analytically ! ! D19 D(5,4,29,30) 179.343 calculate D2E/DX2 analytically ! ! D20 D(4,5,6,7) 0.1513 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,11) -179.9418 calculate D2E/DX2 analytically ! ! D22 D(12,5,6,7) -179.568 calculate D2E/DX2 analytically ! ! D23 D(12,5,6,11) 0.3389 calculate D2E/DX2 analytically ! ! D24 D(4,5,12,13) -178.7763 calculate D2E/DX2 analytically ! ! D25 D(4,5,12,28) 0.319 calculate D2E/DX2 analytically ! ! D26 D(6,5,12,13) 0.9415 calculate D2E/DX2 analytically ! ! D27 D(6,5,12,28) -179.9632 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,8) -0.0741 calculate D2E/DX2 analytically ! ! D29 D(5,6,7,10) 179.9894 calculate D2E/DX2 analytically ! ! D30 D(11,6,7,8) -179.9774 calculate D2E/DX2 analytically ! ! D31 D(11,6,7,10) 0.0861 calculate D2E/DX2 analytically ! ! D32 D(6,7,8,3) -0.0525 calculate D2E/DX2 analytically ! ! D33 D(6,7,8,9) 179.9653 calculate D2E/DX2 analytically ! ! D34 D(10,7,8,3) 179.8847 calculate D2E/DX2 analytically ! ! D35 D(10,7,8,9) -0.0975 calculate D2E/DX2 analytically ! ! D36 D(5,12,13,14) -178.0564 calculate D2E/DX2 analytically ! ! D37 D(28,12,13,14) 2.9017 calculate D2E/DX2 analytically ! ! D38 D(12,13,14,15) -142.2796 calculate D2E/DX2 analytically ! ! D39 D(12,13,14,19) 39.7165 calculate D2E/DX2 analytically ! ! D40 D(13,14,15,16) 179.5917 calculate D2E/DX2 analytically ! ! D41 D(13,14,15,27) 0.6042 calculate D2E/DX2 analytically ! ! D42 D(19,14,15,16) -2.3115 calculate D2E/DX2 analytically ! ! D43 D(19,14,15,27) 178.7009 calculate D2E/DX2 analytically ! ! D44 D(13,14,19,18) 179.4529 calculate D2E/DX2 analytically ! ! D45 D(13,14,19,20) 1.1862 calculate D2E/DX2 analytically ! ! D46 D(15,14,19,18) 1.4671 calculate D2E/DX2 analytically ! ! D47 D(15,14,19,20) -176.7995 calculate D2E/DX2 analytically ! ! D48 D(14,15,16,17) 1.733 calculate D2E/DX2 analytically ! ! D49 D(14,15,16,26) -178.834 calculate D2E/DX2 analytically ! ! D50 D(27,15,16,17) -179.3091 calculate D2E/DX2 analytically ! ! D51 D(27,15,16,26) 0.1239 calculate D2E/DX2 analytically ! ! D52 D(15,16,17,18) -0.2635 calculate D2E/DX2 analytically ! ! D53 D(15,16,17,22) 177.8071 calculate D2E/DX2 analytically ! ! D54 D(26,16,17,18) -179.6976 calculate D2E/DX2 analytically ! ! D55 D(26,16,17,22) -1.6271 calculate D2E/DX2 analytically ! ! D56 D(16,17,18,19) -0.5893 calculate D2E/DX2 analytically ! ! D57 D(16,17,18,21) 178.9924 calculate D2E/DX2 analytically ! ! D58 D(22,17,18,19) -178.6545 calculate D2E/DX2 analytically ! ! D59 D(22,17,18,21) 0.9272 calculate D2E/DX2 analytically ! ! D60 D(16,17,22,23) -84.0193 calculate D2E/DX2 analytically ! ! D61 D(16,17,22,24) 35.5557 calculate D2E/DX2 analytically ! ! D62 D(16,17,22,25) 156.1963 calculate D2E/DX2 analytically ! ! D63 D(18,17,22,23) 93.9915 calculate D2E/DX2 analytically ! ! D64 D(18,17,22,24) -146.4336 calculate D2E/DX2 analytically ! ! D65 D(18,17,22,25) -25.793 calculate D2E/DX2 analytically ! ! D66 D(17,18,19,14) -0.023 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,20) 178.2342 calculate D2E/DX2 analytically ! ! D68 D(21,18,19,14) -179.6045 calculate D2E/DX2 analytically ! ! D69 D(21,18,19,20) -1.3473 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002353 -0.000437 -0.001795 2 8 0 0.001106 -0.002540 1.409752 3 6 0 1.218744 -0.001427 2.035215 4 6 0 1.124700 0.011930 3.439480 5 6 0 2.280352 0.016478 4.217982 6 6 0 3.531638 0.005335 3.579350 7 6 0 3.618756 -0.006768 2.201249 8 6 0 2.456499 -0.009693 1.415700 9 1 0 2.532801 -0.018650 0.334122 10 1 0 4.587960 -0.015162 1.714114 11 1 0 4.417738 0.008156 4.204630 12 6 0 2.166369 0.038885 5.682559 13 7 0 3.201140 0.066949 6.428067 14 6 0 3.026284 0.045370 7.825700 15 6 0 3.888792 0.824203 8.604014 16 6 0 3.759219 0.849563 9.985215 17 6 0 2.793496 0.075333 10.636075 18 6 0 1.956720 -0.722398 9.854444 19 6 0 2.065446 -0.742849 8.468020 20 1 0 1.423502 -1.392433 7.879763 21 1 0 1.209224 -1.345491 10.340115 22 6 0 2.691453 0.071085 12.140121 23 1 0 3.398932 -0.640339 12.581259 24 1 0 2.917803 1.057579 12.555077 25 1 0 1.688464 -0.214695 12.469112 26 1 0 4.425688 1.475157 10.574444 27 1 0 4.645437 1.416420 8.098866 28 1 0 1.149565 0.045650 6.092416 29 8 0 -0.098680 0.021995 4.024364 30 1 0 -0.758660 0.027203 3.311559 31 1 0 -1.043081 0.003649 -0.309291 32 1 0 0.504617 0.892938 -0.391155 33 1 0 0.497808 -0.896143 -0.394393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.411549 0.000000 3 C 2.372555 1.368885 0.000000 4 C 3.619695 2.320015 1.407474 0.000000 5 C 4.795424 3.616833 2.427305 1.393420 0.000000 6 C 5.027970 4.143896 2.780985 2.411007 1.404881 7 C 4.234598 3.703225 2.405755 2.784579 2.420553 8 C 2.834116 2.455411 1.384162 2.422776 2.807934 9 H 2.552712 2.750767 2.149596 3.409829 3.892215 10 H 4.896158 4.596959 3.384511 3.869340 3.405203 11 H 6.098337 5.226671 3.865232 3.380764 2.137443 12 C 6.082466 4.790298 3.768652 2.473298 1.469177 13 N 7.181916 5.952187 4.819930 3.639544 2.394759 14 C 8.391420 7.093545 6.066227 4.780801 3.684138 15 C 9.478628 8.219185 7.138623 5.913746 4.740967 16 C 10.704061 9.401493 8.389321 7.105559 6.011827 17 C 10.998205 9.639946 8.744172 7.387820 6.438843 18 C 10.074038 8.698014 7.886999 6.510243 5.693890 19 C 8.749017 7.391124 6.530513 5.171161 4.322683 20 H 8.128732 6.768756 6.011287 4.666650 4.015951 21 H 10.498610 9.111227 8.412964 7.033384 6.362609 22 C 12.436339 11.062740 10.211918 8.840779 7.932987 23 H 13.049118 11.694212 10.787979 9.442971 8.463275 24 H 12.934230 11.569324 10.708679 9.348942 8.425995 25 H 12.586199 11.189354 10.446642 9.050052 8.275561 26 H 11.558551 10.283583 9.240304 7.996578 6.865480 27 H 9.443857 8.266045 7.107769 6.006501 4.755494 28 H 6.201422 4.821683 4.058064 2.653267 2.189300 29 O 4.027489 2.616630 2.385973 1.356042 2.386905 30 H 3.399739 2.048170 2.353721 1.887761 3.171327 31 H 1.089726 2.011336 3.257696 4.330430 5.616189 32 H 1.096352 2.073323 2.682747 3.979251 5.016529 33 H 1.096312 2.073687 2.687612 3.989508 5.028354 6 7 8 9 10 6 C 0.000000 7 C 1.380905 0.000000 8 C 2.416098 1.402832 0.000000 9 H 3.395549 2.160001 1.084304 0.000000 10 H 2.143675 1.084771 2.152257 2.475494 0.000000 11 H 1.084508 2.156880 3.409531 4.305176 2.496435 12 C 2.507703 3.772404 4.276987 5.361284 4.649256 13 N 2.868487 4.248038 5.067957 6.131083 4.914404 14 C 4.276502 5.655810 6.435509 7.508086 6.308247 15 C 5.103464 6.462107 7.376902 8.422602 6.975965 16 C 6.465263 7.832188 8.710453 9.767369 8.357373 17 C 7.095571 8.475499 9.226923 10.305680 9.101082 18 C 6.510512 7.864216 8.483521 9.563664 8.584206 19 C 5.158351 6.498231 7.101102 8.179437 7.246230 20 H 4.989142 6.243775 6.690527 7.749485 7.065826 21 H 7.275045 8.592972 9.109623 10.179993 9.359142 22 C 8.602153 9.982341 10.727298 11.807406 10.597443 23 H 9.026011 10.401651 11.222994 12.293455 10.949862 24 H 9.058018 10.431967 11.199892 12.274292 11.021192 25 H 9.081496 10.449797 11.081959 12.165908 11.140775 26 H 7.203543 8.541524 9.484991 10.520393 8.986257 27 H 4.863922 6.153164 7.175650 8.173977 6.543530 28 H 3.462860 4.608778 4.856214 5.922451 5.567386 29 O 3.657529 4.140520 3.651721 4.532574 5.225250 30 H 4.298702 4.516161 3.732679 4.438576 5.580320 31 H 6.004130 5.294870 3.901645 3.633375 5.983573 32 H 5.071055 4.150650 2.808792 2.338921 4.683001 33 H 5.080100 4.155558 2.810463 2.332794 4.685219 11 12 13 14 15 11 H 0.000000 12 C 2.693303 0.000000 13 N 2.535200 1.275665 0.000000 14 C 3.879391 2.309231 1.408693 0.000000 15 C 4.505584 3.481144 2.404379 1.398668 0.000000 16 C 5.878501 4.659101 3.684731 2.418146 1.387498 17 C 6.633714 4.993190 4.227715 2.820159 2.426881 18 C 6.205700 4.245955 3.729840 2.418520 2.772806 19 C 4.926842 2.894838 2.471230 1.398955 2.408056 20 H 4.943045 2.725477 2.719781 2.153859 3.393474 21 H 7.054863 4.952318 4.611598 3.399778 3.860273 22 C 8.121332 6.478955 5.734750 4.327471 3.808525 23 H 8.463239 7.040783 6.196866 4.819171 4.266536 24 H 8.548746 6.988126 6.213041 4.837701 4.075314 25 H 8.706334 6.808083 6.233918 4.839284 4.567246 26 H 6.536565 5.576552 4.546977 3.399737 2.143500 27 H 4.147304 3.725845 2.588172 2.139171 1.085545 28 H 3.774400 1.096321 2.078960 2.554671 3.797055 29 O 4.520035 2.807195 4.082722 4.920986 6.125085 30 H 5.252907 3.765311 5.039267 5.890975 7.088306 31 H 7.084917 6.797358 7.963003 9.096128 10.219769 32 H 6.100540 6.354591 7.379382 8.636774 9.610953 33 H 6.110206 6.370849 7.401453 8.651564 9.768811 16 17 18 19 20 16 C 0.000000 17 C 1.398454 0.000000 18 C 2.395238 1.395534 0.000000 19 C 2.776063 2.428980 1.390832 0.000000 20 H 3.862001 3.410056 2.152356 1.086323 0.000000 21 H 3.383296 2.148547 1.087599 2.145002 2.470112 22 C 2.527800 1.507510 2.528590 3.812965 4.679769 23 H 3.014806 2.159278 3.085811 4.325208 5.154807 24 H 2.712092 2.159358 3.374228 4.546657 5.485805 25 H 3.404470 2.159915 2.676978 4.053369 4.745461 26 H 1.087537 2.151129 3.382816 3.863588 4.949494 27 H 2.159867 3.415499 3.858212 3.384534 4.280015 28 H 4.755046 4.832001 3.923551 2.665345 2.310353 29 O 7.148427 7.216804 6.226446 5.001451 4.379697 30 H 8.100938 8.140557 7.123519 5.929388 5.257916 31 H 11.390984 11.598513 10.622027 9.341380 8.665661 32 H 10.874897 11.291911 10.473309 9.143137 8.629910 33 H 11.019100 11.308633 10.353611 9.001297 8.340555 21 22 23 24 25 21 H 0.000000 22 C 2.728317 0.000000 23 H 3.211665 1.096018 0.000000 24 H 3.687824 1.093889 1.764964 0.000000 25 H 2.457844 1.093568 1.766197 1.771256 0.000000 26 H 4.284461 2.725864 3.091417 2.524083 3.733331 27 H 4.945595 4.686121 5.086834 4.792839 5.522977 28 H 4.470098 6.241218 6.901834 6.776183 6.404720 29 O 6.593129 8.582119 9.267817 9.107397 8.635026 30 H 7.426806 9.478856 10.181283 10.001034 9.481967 31 H 10.968268 12.997660 13.649633 13.501531 13.068917 32 H 10.984862 12.747179 13.379519 13.170250 12.962052 33 H 10.767436 12.761726 13.298477 13.317739 12.936452 26 27 28 29 30 26 H 0.000000 27 H 2.486006 0.000000 28 H 5.732804 4.257461 0.000000 29 O 8.092288 6.407233 2.415681 0.000000 30 H 9.040106 7.352040 3.372659 0.971437 0.000000 31 H 12.269003 10.249500 6.766928 4.435402 3.632080 32 H 11.660108 9.460490 6.570430 4.540849 4.006926 33 H 11.889772 9.730684 6.587143 4.552382 4.020617 31 32 33 31 H 0.000000 32 H 1.786870 0.000000 33 H 1.786395 1.789097 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 5.922928 -0.949938 -0.185758 2 8 0 4.540045 -1.231660 -0.212944 3 6 0 3.684521 -0.177519 -0.037698 4 6 0 2.327096 -0.545163 -0.094424 5 6 0 1.333925 0.419164 0.064645 6 6 0 1.710498 1.754862 0.283261 7 6 0 3.043652 2.110809 0.337134 8 6 0 4.045026 1.141744 0.175579 9 1 0 5.089742 1.428858 0.218558 10 1 0 3.327953 3.143939 0.506076 11 1 0 0.921198 2.488529 0.405302 12 6 0 -0.078724 0.021671 -0.005361 13 7 0 -1.015735 0.879266 0.112378 14 6 0 -2.350176 0.429286 0.077733 15 6 0 -3.293206 1.231105 -0.573461 16 6 0 -4.621083 0.835540 -0.647089 17 6 0 -5.057963 -0.349111 -0.045915 18 6 0 -4.116604 -1.128330 0.628010 19 6 0 -2.779509 -0.751131 0.693659 20 1 0 -2.068074 -1.357058 1.247564 21 1 0 -4.436752 -2.045412 1.117232 22 6 0 -6.511376 -0.747054 -0.088553 23 1 0 -7.076845 -0.261355 0.714937 24 1 0 -6.973862 -0.456146 -1.036220 25 1 0 -6.630769 -1.827485 0.031048 26 1 0 -5.338094 1.461252 -1.173510 27 1 0 -2.955458 2.156077 -1.030365 28 1 0 -0.277800 -1.042430 -0.178500 29 8 0 1.997641 -1.843362 -0.306531 30 1 0 2.827560 -2.339618 -0.399559 31 1 0 6.432510 -1.899766 -0.345927 32 1 0 6.194616 -0.246979 -0.982013 33 1 0 6.218685 -0.532707 0.783956 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4383769 0.1490351 0.1375856 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1176.8849759862 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 300 RedAO= T EigKep= 3.49D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/264039/Gau-23328.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(RM062X) = -785.475699880 A.U. after 1 cycles NFock= 1 Conv=0.29D-08 -V/T= 2.0085 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 300 NBasis= 300 NAE= 64 NBE= 64 NFC= 0 NFV= 0 NROrb= 300 NOA= 64 NOB= 64 NVA= 236 NVB= 236 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 centers at a time, making 12 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.51D-14 1.00D-09 XBig12= 2.02D+02 9.61D+00. AX will form 36 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. 102 vectors produced by pass 1 Test12= 1.51D-14 1.00D-09 XBig12= 1.66D+01 6.57D-01. CalDSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. 100 vectors produced by pass 2 Test12= 1.51D-14 1.00D-09 XBig12= 2.59D-01 6.87D-02. CalDSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 99 vectors produced by pass 3 Test12= 1.51D-14 1.00D-09 XBig12= 1.55D-03 3.52D-03. CalDSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 99 vectors produced by pass 4 Test12= 1.51D-14 1.00D-09 XBig12= 5.70D-06 1.61D-04. CalDSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 99 vectors produced by pass 5 Test12= 1.51D-14 1.00D-09 XBig12= 1.63D-08 8.74D-06. CalDSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 62 vectors produced by pass 6 Test12= 1.51D-14 1.00D-09 XBig12= 4.55D-11 4.11D-07. CalDSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 4 vectors produced by pass 7 Test12= 1.51D-14 1.00D-09 XBig12= 1.18D-13 2.84D-08. 2 vectors produced by pass 8 Test12= 1.51D-14 1.00D-09 XBig12= 4.54D-16 2.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 669 with 102 vectors. Isotropic polarizability for W= 0.000000 183.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.68836 -19.66978 -14.75043 -10.61500 -10.61369 Alpha occ. eigenvalues -- -10.61340 -10.58718 -10.56887 -10.55826 -10.55283 Alpha occ. eigenvalues -- -10.54768 -10.54753 -10.54406 -10.54074 -10.53985 Alpha occ. eigenvalues -- -10.53907 -10.53690 -10.53604 -1.21325 -1.17774 Alpha occ. eigenvalues -- -1.03543 -0.95902 -0.94249 -0.87235 -0.85351 Alpha occ. eigenvalues -- -0.84174 -0.83110 -0.79789 -0.77215 -0.72212 Alpha occ. eigenvalues -- -0.69765 -0.68549 -0.66251 -0.63772 -0.62897 Alpha occ. eigenvalues -- -0.59099 -0.58981 -0.56421 -0.55704 -0.53354 Alpha occ. eigenvalues -- -0.52673 -0.52224 -0.50998 -0.50228 -0.49605 Alpha occ. eigenvalues -- -0.48394 -0.47760 -0.47422 -0.46685 -0.44956 Alpha occ. eigenvalues -- -0.44792 -0.43101 -0.42345 -0.41396 -0.40847 Alpha occ. eigenvalues -- -0.40378 -0.40044 -0.38838 -0.37315 -0.32704 Alpha occ. eigenvalues -- -0.29513 -0.29294 -0.26598 -0.25252 Alpha virt. eigenvalues -- -0.01331 0.04399 0.05122 0.05812 0.10914 Alpha virt. eigenvalues -- 0.11688 0.13436 0.15039 0.16724 0.17550 Alpha virt. eigenvalues -- 0.18129 0.19093 0.19368 0.20364 0.20470 Alpha virt. eigenvalues -- 0.21452 0.22646 0.22886 0.23349 0.24225 Alpha virt. eigenvalues -- 0.24507 0.25808 0.26351 0.26794 0.28227 Alpha virt. eigenvalues -- 0.30812 0.31107 0.33441 0.36176 0.36373 Alpha virt. eigenvalues -- 0.38149 0.38821 0.39867 0.40997 0.42913 Alpha virt. eigenvalues -- 0.43739 0.50290 0.53579 0.54690 0.55223 Alpha virt. eigenvalues -- 0.55484 0.56334 0.56647 0.57161 0.58017 Alpha virt. eigenvalues -- 0.58990 0.59542 0.60415 0.61820 0.62050 Alpha virt. eigenvalues -- 0.63605 0.64066 0.64825 0.65582 0.65691 Alpha virt. eigenvalues -- 0.66021 0.66478 0.66783 0.68029 0.68663 Alpha virt. eigenvalues -- 0.69246 0.70047 0.71136 0.72523 0.72722 Alpha virt. eigenvalues -- 0.73191 0.75545 0.76592 0.78131 0.79184 Alpha virt. eigenvalues -- 0.79550 0.81100 0.81710 0.84438 0.85206 Alpha virt. eigenvalues -- 0.87471 0.88063 0.88609 0.90141 0.90803 Alpha virt. eigenvalues -- 0.91579 0.91831 0.92094 0.93188 0.93547 Alpha virt. eigenvalues -- 0.94322 0.95645 0.96780 0.97467 0.98135 Alpha virt. eigenvalues -- 0.98285 0.99239 1.00055 1.01291 1.02347 Alpha virt. eigenvalues -- 1.03588 1.04577 1.06131 1.06803 1.07065 Alpha virt. eigenvalues -- 1.09524 1.10655 1.11758 1.12989 1.13988 Alpha virt. eigenvalues -- 1.16125 1.17371 1.19107 1.19736 1.23341 Alpha virt. eigenvalues -- 1.24650 1.25727 1.28329 1.28599 1.30297 Alpha virt. eigenvalues -- 1.32461 1.34182 1.37104 1.37475 1.38320 Alpha virt. eigenvalues -- 1.41575 1.43583 1.45408 1.45813 1.46312 Alpha virt. eigenvalues -- 1.48876 1.49428 1.50935 1.52045 1.52176 Alpha virt. eigenvalues -- 1.52412 1.53857 1.55884 1.56004 1.57679 Alpha virt. eigenvalues -- 1.58424 1.67127 1.70362 1.72476 1.77668 Alpha virt. eigenvalues -- 1.79573 1.80216 1.82288 1.83330 1.85454 Alpha virt. eigenvalues -- 1.86391 1.87184 1.88797 1.89776 1.90317 Alpha virt. eigenvalues -- 1.93660 1.94950 1.96405 1.97194 1.97822 Alpha virt. eigenvalues -- 1.99059 2.01139 2.01824 2.02870 2.05248 Alpha virt. eigenvalues -- 2.06396 2.07023 2.09722 2.11730 2.12861 Alpha virt. eigenvalues -- 2.15388 2.15580 2.17134 2.19211 2.19867 Alpha virt. eigenvalues -- 2.21198 2.24280 2.26279 2.27439 2.27768 Alpha virt. eigenvalues -- 2.28438 2.30034 2.30724 2.33788 2.35532 Alpha virt. eigenvalues -- 2.36127 2.36212 2.37894 2.39395 2.40257 Alpha virt. eigenvalues -- 2.41258 2.43920 2.48000 2.50208 2.51413 Alpha virt. eigenvalues -- 2.52407 2.53782 2.59180 2.63754 2.64595 Alpha virt. eigenvalues -- 2.65666 2.67286 2.68599 2.69338 2.70916 Alpha virt. eigenvalues -- 2.72413 2.73401 2.78728 2.80657 2.82268 Alpha virt. eigenvalues -- 2.84746 2.86463 2.87941 2.89118 2.94215 Alpha virt. eigenvalues -- 2.97821 3.01625 3.06919 3.13777 3.22525 Alpha virt. eigenvalues -- 3.30982 3.45174 3.47114 3.99132 4.09412 Alpha virt. eigenvalues -- 4.12229 4.13284 4.15176 4.16100 4.18922 Alpha virt. eigenvalues -- 4.23394 4.24261 4.28522 4.30852 4.36686 Alpha virt. eigenvalues -- 4.37540 4.44742 4.49616 4.60171 4.76800 Alpha virt. eigenvalues -- 5.00278 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.908556 0.228965 -0.046710 0.004273 -0.000084 0.000003 2 O 0.228965 8.332235 0.234989 -0.051738 0.003122 0.000296 3 C -0.046710 0.234989 4.763765 0.437444 -0.044801 -0.051371 4 C 0.004273 -0.051738 0.437444 4.718097 0.539430 -0.044347 5 C -0.000084 0.003122 -0.044801 0.539430 4.912267 0.534278 6 C 0.000003 0.000296 -0.051371 -0.044347 0.534278 4.966451 7 C 0.000096 0.003451 -0.000630 -0.047781 -0.022634 0.533447 8 C -0.004556 -0.071000 0.493278 -0.036293 -0.038775 -0.037853 9 H 0.005775 -0.006582 -0.040843 0.002281 0.000769 0.003456 10 H -0.000008 -0.000043 0.002658 0.001003 0.002673 -0.032353 11 H 0.000000 0.000002 0.000217 0.005515 -0.032853 0.364144 12 C 0.000003 -0.000068 0.011108 -0.041190 0.305883 -0.061466 13 N 0.000000 0.000000 -0.000180 0.003055 -0.066051 -0.001562 14 C 0.000000 0.000000 0.000003 -0.000149 0.005963 0.000406 15 C 0.000000 0.000000 0.000000 0.000005 -0.000399 -0.000002 16 C 0.000000 0.000000 0.000000 0.000000 0.000002 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000004 -0.000001 19 C 0.000000 0.000000 0.000000 -0.000021 0.000313 0.000041 20 H 0.000000 0.000000 0.000000 0.000002 -0.000332 0.000010 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 -0.000077 0.000010 28 H 0.000000 0.000004 0.000365 -0.008005 -0.064043 0.006964 29 O 0.000224 -0.011851 -0.080146 0.311152 -0.070515 0.004107 30 H -0.001074 0.025891 -0.015245 -0.033380 0.005424 -0.000058 31 H 0.391466 -0.032317 0.003162 0.000050 0.000004 0.000000 32 H 0.376531 -0.037183 -0.003776 -0.000222 -0.000005 -0.000007 33 H 0.376630 -0.037091 -0.003904 -0.000254 -0.000003 -0.000008 7 8 9 10 11 12 1 C 0.000096 -0.004556 0.005775 -0.000008 0.000000 0.000003 2 O 0.003451 -0.071000 -0.006582 -0.000043 0.000002 -0.000068 3 C -0.000630 0.493278 -0.040843 0.002658 0.000217 0.011108 4 C -0.047781 -0.036293 0.002281 0.001003 0.005515 -0.041190 5 C -0.022634 -0.038775 0.000769 0.002673 -0.032853 0.305883 6 C 0.533447 -0.037853 0.003456 -0.032353 0.364144 -0.061466 7 C 4.912774 0.494008 -0.030411 0.368433 -0.040989 0.007747 8 C 0.494008 5.073830 0.363003 -0.036423 0.004298 -0.000352 9 H -0.030411 0.363003 0.538090 -0.004175 -0.000141 0.000012 10 H 0.368433 -0.036423 -0.004175 0.536833 -0.003693 -0.000164 11 H -0.040989 0.004298 -0.000141 -0.003693 0.507573 -0.013307 12 C 0.007747 -0.000352 0.000012 -0.000164 -0.013307 4.898382 13 N 0.000562 0.000012 0.000000 0.000002 0.015477 0.534319 14 C -0.000007 0.000000 0.000000 0.000000 -0.000030 -0.060187 15 C 0.000000 0.000000 0.000000 0.000000 -0.000037 0.001819 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000172 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000016 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000286 19 C 0.000000 0.000000 0.000000 0.000000 0.000029 -0.009117 20 H 0.000000 0.000000 0.000000 0.000000 0.000002 0.004241 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000004 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 27 H 0.000000 0.000000 0.000000 0.000000 0.000076 0.000484 28 H -0.000044 -0.000048 0.000000 0.000002 0.000345 0.363377 29 O -0.000253 0.005212 -0.000043 0.000001 -0.000043 -0.003442 30 H -0.000105 0.001335 -0.000013 0.000000 0.000005 -0.000199 31 H 0.000001 0.000197 0.000008 0.000000 0.000000 0.000000 32 H -0.000105 0.004271 0.000773 0.000002 0.000000 0.000000 33 H -0.000095 0.004166 0.000787 0.000002 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 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 -0.000180 0.000003 0.000000 0.000000 0.000000 0.000000 4 C 0.003055 -0.000149 0.000005 0.000000 0.000000 0.000000 5 C -0.066051 0.005963 -0.000399 0.000002 0.000000 0.000004 6 C -0.001562 0.000406 -0.000002 0.000000 0.000000 -0.000001 7 C 0.000562 -0.000007 0.000000 0.000000 0.000000 0.000000 8 C 0.000012 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.015477 -0.000030 -0.000037 0.000000 0.000000 0.000000 12 C 0.534319 -0.060187 0.001819 -0.000172 0.000016 0.000286 13 N 6.902034 0.301934 -0.068019 0.004782 0.000338 0.006147 14 C 0.301934 4.590392 0.553070 -0.022863 -0.027956 -0.016836 15 C -0.068019 0.553070 4.970521 0.517997 -0.036235 -0.045140 16 C 0.004782 -0.022863 0.517997 4.955943 0.563638 -0.028810 17 C 0.000338 -0.027956 -0.036235 0.563638 4.663315 0.575571 18 C 0.006147 -0.016836 -0.045140 -0.028810 0.575571 4.959859 19 C -0.072211 0.526217 -0.060773 -0.049168 -0.036077 0.492034 20 H -0.008457 -0.039986 0.004999 0.000523 0.003165 -0.034487 21 H -0.000111 0.002706 0.000649 0.005192 -0.041444 0.361354 22 C 0.000001 0.000424 0.005817 -0.062848 0.348441 -0.059328 23 H 0.000000 0.000051 -0.000137 -0.002157 -0.028517 -0.001678 24 H 0.000000 -0.000003 0.000183 -0.003027 -0.031807 0.002625 25 H 0.000000 0.000002 -0.000142 0.003181 -0.032683 -0.002679 26 H -0.000107 0.003194 -0.035979 0.364512 -0.044203 0.005308 27 H -0.001024 -0.036316 0.356665 -0.037808 0.003598 0.000197 28 H -0.066978 -0.008875 0.000839 -0.000007 -0.000016 -0.000613 29 O 0.000185 0.000012 0.000000 0.000000 0.000000 0.000000 30 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C -0.000021 0.000002 0.000000 0.000000 0.000000 0.000000 5 C 0.000313 -0.000332 0.000000 0.000000 0.000000 0.000000 6 C 0.000041 0.000010 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000029 0.000002 0.000000 0.000000 0.000000 0.000000 12 C -0.009117 0.004241 -0.000004 0.000000 0.000000 0.000000 13 N -0.072211 -0.008457 -0.000111 0.000001 0.000000 0.000000 14 C 0.526217 -0.039986 0.002706 0.000424 0.000051 -0.000003 15 C -0.060773 0.004999 0.000649 0.005817 -0.000137 0.000183 16 C -0.049168 0.000523 0.005192 -0.062848 -0.002157 -0.003027 17 C -0.036077 0.003165 -0.041444 0.348441 -0.028517 -0.031807 18 C 0.492034 -0.034487 0.361354 -0.059328 -0.001678 0.002625 19 C 5.033631 0.359050 -0.034852 0.006600 -0.000200 -0.000132 20 H 0.359050 0.546885 -0.004378 -0.000160 0.000001 0.000003 21 H -0.034852 -0.004378 0.560205 -0.007573 0.000344 0.000040 22 C 0.006600 -0.000160 -0.007573 5.199023 0.371189 0.375279 23 H -0.000200 0.000001 0.000344 0.371189 0.535438 -0.028831 24 H -0.000132 0.000003 0.000040 0.375279 -0.028831 0.535633 25 H 0.000222 -0.000005 0.004596 0.375593 -0.027702 -0.025172 26 H 0.000472 0.000018 -0.000170 -0.007044 0.000573 0.003668 27 H 0.006702 -0.000146 0.000018 -0.000147 0.000000 -0.000002 28 H 0.011280 0.004602 0.000025 0.000000 0.000000 0.000000 29 O -0.000008 -0.000003 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000000 0.000224 -0.001074 2 O 0.000000 0.000000 0.000000 0.000004 -0.011851 0.025891 3 C 0.000000 0.000000 0.000000 0.000365 -0.080146 -0.015245 4 C 0.000000 0.000000 0.000000 -0.008005 0.311152 -0.033380 5 C 0.000000 0.000000 -0.000077 -0.064043 -0.070515 0.005424 6 C 0.000000 0.000000 0.000010 0.006964 0.004107 -0.000058 7 C 0.000000 0.000000 0.000000 -0.000044 -0.000253 -0.000105 8 C 0.000000 0.000000 0.000000 -0.000048 0.005212 0.001335 9 H 0.000000 0.000000 0.000000 0.000000 -0.000043 -0.000013 10 H 0.000000 0.000000 0.000000 0.000002 0.000001 0.000000 11 H 0.000000 0.000000 0.000076 0.000345 -0.000043 0.000005 12 C 0.000000 0.000001 0.000484 0.363377 -0.003442 -0.000199 13 N 0.000000 -0.000107 -0.001024 -0.066978 0.000185 0.000002 14 C 0.000002 0.003194 -0.036316 -0.008875 0.000012 0.000000 15 C -0.000142 -0.035979 0.356665 0.000839 0.000000 0.000000 16 C 0.003181 0.364512 -0.037808 -0.000007 0.000000 0.000000 17 C -0.032683 -0.044203 0.003598 -0.000016 0.000000 0.000000 18 C -0.002679 0.005308 0.000197 -0.000613 0.000000 0.000000 19 C 0.000222 0.000472 0.006702 0.011280 -0.000008 0.000000 20 H -0.000005 0.000018 -0.000146 0.004602 -0.000003 0.000000 21 H 0.004596 -0.000170 0.000018 0.000025 0.000000 0.000000 22 C 0.375593 -0.007044 -0.000147 0.000000 0.000000 0.000000 23 H -0.027702 0.000573 0.000000 0.000000 0.000000 0.000000 24 H -0.025172 0.003668 -0.000002 0.000000 0.000000 0.000000 25 H 0.535135 0.000028 0.000002 0.000000 0.000000 0.000000 26 H 0.000028 0.560702 -0.004699 0.000000 0.000000 0.000000 27 H 0.000002 -0.004699 0.544464 0.000114 0.000000 0.000000 28 H 0.000000 0.000000 0.000114 0.579079 0.006105 -0.000117 29 O 0.000000 0.000000 0.000000 0.006105 8.268158 0.253623 30 H 0.000000 0.000000 0.000000 -0.000117 0.253623 0.309606 31 H 0.000000 0.000000 0.000000 0.000000 0.000008 -0.000120 32 H 0.000000 0.000000 0.000000 0.000000 -0.000018 0.000086 33 H 0.000000 0.000000 0.000000 0.000000 -0.000018 0.000091 31 32 33 1 C 0.391466 0.376531 0.376630 2 O -0.032317 -0.037183 -0.037091 3 C 0.003162 -0.003776 -0.003904 4 C 0.000050 -0.000222 -0.000254 5 C 0.000004 -0.000005 -0.000003 6 C 0.000000 -0.000007 -0.000008 7 C 0.000001 -0.000105 -0.000095 8 C 0.000197 0.004271 0.004166 9 H 0.000008 0.000773 0.000787 10 H 0.000000 0.000002 0.000002 11 H 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 13 N 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 29 O 0.000008 -0.000018 -0.000018 30 H -0.000120 0.000086 0.000091 31 H 0.501761 -0.027749 -0.027955 32 H -0.027749 0.561083 -0.044983 33 H -0.027955 -0.044983 0.561464 Mulliken charges: 1 1 C -0.240086 2 O -0.581079 3 C 0.340618 4 C 0.241074 5 C 0.030442 6 C -0.184586 7 C -0.177467 8 C -0.218309 9 H 0.167255 10 H 0.165251 11 H 0.193409 12 C 0.061992 13 N -0.484152 14 C 0.228834 15 C -0.165698 16 C -0.208908 17 C 0.120856 18 C -0.213812 19 C -0.174031 20 H 0.164453 21 H 0.153403 22 C -0.545268 23 H 0.181626 24 H 0.171543 25 H 0.169624 26 H 0.153724 27 H 0.167889 28 H 0.175644 29 O -0.682448 30 H 0.454249 31 H 0.191484 32 H 0.171302 33 H 0.171172 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.293871 2 O -0.581079 3 C 0.340618 4 C 0.241074 5 C 0.030442 6 C 0.008824 7 C -0.012216 8 C -0.051054 12 C 0.237636 13 N -0.484152 14 C 0.228834 15 C 0.002191 16 C -0.055184 17 C 0.120856 18 C -0.060409 19 C -0.009578 22 C -0.022475 29 O -0.228200 APT charges: 1 1 C 0.583162 2 O -0.969735 3 C 0.532714 4 C 0.357165 5 C -0.195199 6 C -0.045850 7 C -0.139963 8 C -0.081477 9 H 0.051779 10 H 0.025434 11 H 0.086439 12 C 0.590929 13 N -0.662743 14 C 0.372772 15 C -0.093165 16 C -0.031637 17 C 0.041334 18 C -0.060769 19 C -0.110145 20 H 0.041593 21 H 0.013623 22 C 0.070994 23 H -0.042534 24 H -0.020709 25 H -0.015175 26 H 0.013277 27 H 0.052542 28 H 0.018996 29 O -0.681354 30 H 0.369771 31 H -0.002023 32 H -0.034727 33 H -0.035322 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.511090 2 O -0.969735 3 C 0.532714 4 C 0.357165 5 C -0.195199 6 C 0.040589 7 C -0.114529 8 C -0.029698 12 C 0.609925 13 N -0.662743 14 C 0.372772 15 C -0.040623 16 C -0.018360 17 C 0.041334 18 C -0.047145 19 C -0.068553 22 C -0.007424 29 O -0.311583 Electronic spatial extent (au): = 7573.9612 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.5045 Y= -1.1078 Z= -0.1708 Tot= 3.6794 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.5396 YY= -99.1965 ZZ= -107.7006 XY= -0.8893 XZ= 0.4050 YZ= -1.9924 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 23.2726 YY= -7.3843 ZZ= -15.8883 XY= -0.8893 XZ= 0.4050 YZ= -1.9924 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 154.0594 YYY= -15.1430 ZZZ= -4.1484 XYY= 23.0358 XXY= -26.9625 XXZ= -12.0162 XZZ= 7.2414 YZZ= -7.6419 YYZ= -0.2396 XYZ= 16.0631 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7508.2409 YYYY= -861.6529 ZZZZ= -216.2030 XXXY= -143.2393 XXXZ= 6.6571 YYYX= -52.6573 YYYZ= 6.5429 ZZZX= -9.2208 ZZZY= -1.4630 XXYY= -1551.2574 XXZZ= -1577.2451 YYZZ= -192.6576 XXYZ= -24.9171 YYXZ= -2.1359 ZZXY= -26.7730 N-N= 1.176884975986D+03 E-N=-4.179950479634D+03 KE= 7.788462944483D+02 Exact polarizability: 306.947 3.213 160.189 5.377 -8.556 83.751 Approx polarizability: 303.207 -0.971 227.648 7.986 -12.964 113.743 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies --- -14.5795 -5.4639 -2.0746 -0.0004 0.0007 0.0010 Low frequencies --- 28.4599 29.2573 45.7327 Diagonal vibrational polarizability: 25.5322419 25.8978662 143.1969224 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 -- 27.8357 29.0664 45.6503 Red. masses -- 3.6971 3.9422 4.5114 Frc consts -- 0.0017 0.0020 0.0055 IR Inten -- 0.3102 3.0055 1.0687 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.21 0.00 -0.05 0.23 0.08 0.17 -0.06 2 8 0.01 0.00 0.07 -0.01 0.00 -0.04 0.10 0.07 0.03 3 6 0.01 0.01 0.00 0.00 0.00 -0.01 0.04 0.02 0.03 4 6 0.01 0.00 -0.03 0.00 0.02 -0.11 0.05 -0.05 0.01 5 6 0.00 0.00 -0.09 0.00 0.02 -0.08 0.00 -0.10 0.00 6 6 -0.01 0.01 -0.13 0.00 0.00 0.03 -0.06 -0.08 0.02 7 6 -0.01 0.02 -0.11 0.01 -0.02 0.12 -0.08 -0.01 0.05 8 6 0.00 0.01 -0.04 0.00 -0.02 0.10 -0.03 0.04 0.05 9 1 0.00 0.02 -0.02 0.00 -0.04 0.18 -0.05 0.09 0.07 10 1 -0.02 0.03 -0.14 0.01 -0.04 0.21 -0.14 0.00 0.06 11 1 -0.01 0.01 -0.17 0.01 0.00 0.05 -0.10 -0.12 0.01 12 6 0.00 -0.01 -0.09 0.00 0.03 -0.11 0.02 -0.14 -0.02 13 7 0.00 -0.02 -0.01 0.00 0.03 -0.11 0.01 -0.14 -0.09 14 6 0.00 -0.02 -0.01 0.00 0.02 -0.07 0.00 -0.10 -0.08 15 6 -0.03 0.08 0.16 -0.02 -0.04 -0.10 0.03 -0.05 -0.07 16 6 -0.04 0.10 0.18 -0.02 -0.06 -0.03 0.00 0.05 -0.02 17 6 -0.01 0.01 0.03 0.00 -0.02 0.07 -0.06 0.10 0.04 18 6 0.02 -0.09 -0.13 0.03 0.04 0.10 -0.09 0.04 0.01 19 6 0.03 -0.11 -0.15 0.03 0.06 0.03 -0.06 -0.06 -0.05 20 1 0.05 -0.19 -0.27 0.05 0.11 0.05 -0.09 -0.10 -0.06 21 1 0.04 -0.16 -0.25 0.06 0.08 0.18 -0.14 0.07 0.04 22 6 -0.02 0.03 0.06 0.00 -0.02 0.16 -0.10 0.22 0.13 23 1 0.01 0.02 0.08 0.02 0.09 0.11 -0.02 0.34 0.12 24 1 -0.04 0.06 0.07 -0.02 -0.16 0.13 -0.12 0.19 0.13 25 1 -0.03 0.03 0.03 0.01 -0.01 0.32 -0.20 0.24 0.22 26 1 -0.07 0.18 0.32 -0.04 -0.11 -0.06 0.03 0.09 0.00 27 1 -0.05 0.14 0.28 -0.05 -0.07 -0.19 0.08 -0.08 -0.10 28 1 0.01 0.00 -0.14 -0.01 0.03 -0.10 0.04 -0.15 0.02 29 8 0.02 -0.01 0.01 -0.01 0.04 -0.21 0.12 -0.06 0.00 30 1 0.02 -0.01 0.05 -0.01 0.03 -0.19 0.15 -0.02 0.00 31 1 0.02 -0.03 0.31 -0.01 -0.05 0.25 0.13 0.21 -0.11 32 1 0.11 -0.05 0.22 0.16 0.00 0.33 -0.02 0.20 -0.06 33 1 -0.09 0.02 0.23 -0.17 -0.13 0.31 0.11 0.17 -0.07 4 5 6 A A A Frequencies -- 60.1008 65.5522 110.5467 Red. masses -- 1.0800 3.3421 5.2344 Frc consts -- 0.0023 0.0085 0.0377 IR Inten -- 0.9478 0.8031 2.6024 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.04 -0.02 -0.02 -0.19 0.02 0.09 -0.04 2 8 0.01 0.01 -0.02 -0.02 -0.05 0.16 0.04 -0.02 0.24 3 6 0.00 0.00 -0.02 -0.01 -0.02 0.11 0.00 -0.02 0.08 4 6 0.00 0.00 -0.01 -0.01 0.01 0.04 0.01 -0.03 -0.11 5 6 0.00 -0.01 0.00 0.00 0.04 -0.03 -0.02 -0.05 -0.16 6 6 -0.01 -0.01 0.00 0.02 0.03 -0.01 -0.05 -0.04 -0.16 7 6 -0.01 0.00 -0.01 0.03 -0.01 0.06 -0.06 -0.02 -0.05 8 6 0.00 0.01 -0.02 0.01 -0.03 0.12 -0.04 -0.02 0.10 9 1 0.00 0.01 -0.02 0.02 -0.06 0.18 -0.04 -0.01 0.22 10 1 -0.01 0.00 -0.01 0.04 -0.01 0.07 -0.09 -0.01 -0.05 11 1 -0.01 -0.01 0.00 0.03 0.05 -0.06 -0.07 -0.05 -0.22 12 6 0.00 -0.01 0.01 0.00 0.05 -0.09 -0.02 -0.03 -0.13 13 7 0.00 -0.01 0.01 0.00 0.05 -0.12 0.01 -0.03 0.08 14 6 0.00 0.00 0.01 0.00 0.03 -0.10 0.00 0.03 0.13 15 6 0.01 -0.01 -0.01 -0.05 0.02 -0.04 0.02 0.04 0.10 16 6 0.01 -0.01 -0.02 -0.05 -0.01 0.03 0.03 0.03 0.04 17 6 0.00 0.01 0.00 0.01 -0.03 0.03 0.01 0.02 0.02 18 6 -0.01 0.01 0.02 0.06 -0.03 -0.04 -0.03 0.06 0.12 19 6 -0.01 0.01 0.02 0.06 0.00 -0.11 -0.03 0.06 0.17 20 1 -0.02 0.01 0.04 0.10 0.01 -0.15 -0.04 0.08 0.20 21 1 -0.02 0.02 0.03 0.11 -0.04 -0.04 -0.05 0.07 0.12 22 6 0.00 0.01 0.00 0.01 -0.05 0.13 0.03 -0.05 -0.17 23 1 0.11 -0.43 0.35 0.11 -0.25 0.33 -0.10 -0.11 -0.23 24 1 -0.14 0.51 0.23 -0.12 0.17 0.27 0.15 -0.04 -0.22 25 1 0.03 -0.06 -0.56 0.05 -0.08 -0.11 0.08 -0.06 -0.23 26 1 0.02 -0.01 -0.04 -0.09 -0.01 0.09 0.06 0.01 -0.02 27 1 0.02 -0.02 -0.03 -0.09 0.04 -0.04 0.04 0.02 0.09 28 1 0.00 -0.01 0.02 0.01 0.05 -0.09 -0.06 -0.01 -0.24 29 8 0.01 0.00 -0.01 -0.03 0.02 0.03 0.04 -0.03 -0.19 30 1 0.01 0.00 -0.01 -0.04 0.00 0.05 0.06 -0.02 -0.12 31 1 0.01 0.00 0.07 -0.04 -0.01 -0.30 0.06 0.11 -0.09 32 1 0.05 0.01 0.06 -0.24 -0.02 -0.27 -0.19 0.06 -0.14 33 1 -0.04 0.00 0.06 0.22 0.00 -0.27 0.19 0.16 -0.13 7 8 9 A A A Frequencies -- 148.4414 187.4612 193.3744 Red. masses -- 5.0138 3.9999 4.0380 Frc consts -- 0.0651 0.0828 0.0890 IR Inten -- 2.1677 2.1484 0.7545 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.12 -0.02 0.05 -0.07 0.00 -0.04 0.10 0.03 2 8 -0.05 -0.03 0.14 0.04 -0.02 0.10 -0.02 -0.02 0.13 3 6 0.01 0.04 0.03 0.06 0.01 0.01 -0.06 -0.03 0.00 4 6 0.00 0.10 -0.04 0.05 0.03 0.00 -0.05 -0.06 -0.01 5 6 0.03 0.11 0.00 0.04 0.01 0.10 -0.04 -0.07 0.12 6 6 0.06 0.11 -0.03 0.06 0.01 0.08 -0.08 -0.07 0.11 7 6 0.08 0.07 -0.07 0.07 0.02 -0.06 -0.09 -0.01 -0.08 8 6 0.06 0.03 -0.01 0.08 0.02 -0.08 -0.09 0.00 -0.14 9 1 0.07 -0.01 0.00 0.08 0.02 -0.14 -0.10 0.03 -0.25 10 1 0.11 0.07 -0.11 0.08 0.03 -0.11 -0.09 0.00 -0.16 11 1 0.09 0.14 -0.03 0.08 0.02 0.14 -0.10 -0.10 0.19 12 6 0.04 0.05 0.04 0.02 -0.03 0.18 -0.03 -0.03 0.13 13 7 -0.02 -0.05 0.19 -0.02 -0.02 -0.19 0.03 0.05 0.03 14 6 0.00 -0.13 0.06 -0.04 -0.01 -0.06 0.04 0.06 -0.01 15 6 0.06 -0.14 -0.04 -0.09 0.01 0.02 0.05 0.04 -0.04 16 6 0.06 -0.09 -0.10 -0.11 0.04 0.09 0.06 0.01 -0.05 17 6 -0.03 -0.03 -0.05 -0.10 0.02 0.05 0.10 0.00 -0.04 18 6 -0.07 -0.09 -0.04 -0.08 0.04 0.04 0.11 -0.02 -0.08 19 6 -0.05 -0.14 0.00 -0.07 0.02 0.00 0.09 0.03 -0.05 20 1 -0.09 -0.18 0.02 -0.08 0.00 -0.01 0.10 0.05 -0.05 21 1 -0.13 -0.07 -0.04 -0.06 0.03 0.05 0.13 -0.03 -0.10 22 6 -0.09 0.17 0.07 -0.07 -0.09 -0.08 0.10 0.02 0.10 23 1 0.07 0.27 0.12 -0.19 -0.16 -0.13 0.19 0.06 0.14 24 1 -0.13 0.23 0.11 0.00 -0.10 -0.12 0.00 -0.02 0.13 25 1 -0.24 0.19 0.11 0.01 -0.10 -0.13 0.09 0.02 0.16 26 1 0.11 -0.07 -0.15 -0.12 0.07 0.13 0.04 -0.01 -0.03 27 1 0.12 -0.15 -0.03 -0.10 0.01 0.01 0.04 0.05 -0.02 28 1 0.10 0.05 -0.09 0.08 -0.10 0.54 -0.08 -0.02 0.17 29 8 -0.04 0.13 -0.14 0.07 0.05 -0.15 -0.06 -0.03 -0.16 30 1 -0.05 0.10 -0.12 0.07 0.06 -0.13 -0.07 -0.04 -0.17 31 1 -0.11 -0.17 0.04 0.01 -0.12 0.16 0.03 0.10 0.30 32 1 -0.06 -0.23 -0.13 0.05 -0.23 -0.15 -0.11 -0.11 -0.18 33 1 0.09 -0.03 -0.10 0.11 0.10 -0.09 -0.06 0.41 -0.10 10 11 12 A A A Frequencies -- 231.5623 241.9040 261.8526 Red. masses -- 4.1088 1.9476 3.1944 Frc consts -- 0.1298 0.0671 0.1290 IR Inten -- 2.7800 3.1081 0.1245 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.13 0.02 -0.02 -0.10 -0.02 -0.02 0.19 0.02 2 8 0.13 -0.02 0.02 -0.04 0.01 0.03 0.02 -0.03 0.00 3 6 0.06 -0.06 -0.03 0.00 0.05 -0.04 -0.03 -0.07 -0.04 4 6 0.03 -0.05 -0.01 0.01 0.02 -0.01 -0.04 0.00 -0.02 5 6 0.03 -0.02 0.00 -0.01 0.00 -0.03 0.02 0.07 -0.03 6 6 0.10 -0.05 0.06 -0.04 -0.02 0.11 0.06 0.04 0.03 7 6 0.11 -0.06 0.01 -0.04 0.02 0.07 0.08 -0.03 0.05 8 6 0.08 -0.06 -0.07 -0.01 0.06 -0.07 0.02 -0.08 -0.02 9 1 0.08 -0.07 -0.14 -0.02 0.09 -0.16 0.02 -0.11 -0.04 10 1 0.12 -0.07 0.02 -0.07 0.01 0.13 0.15 -0.06 0.10 11 1 0.13 -0.02 0.11 -0.05 -0.04 0.19 0.10 0.07 0.07 12 6 -0.04 0.11 -0.08 0.00 -0.01 -0.14 0.05 0.02 -0.04 13 7 -0.05 0.09 0.18 0.01 -0.03 0.01 0.01 -0.03 -0.09 14 6 -0.07 0.09 0.03 0.01 -0.02 -0.02 0.03 -0.08 -0.03 15 6 -0.11 0.03 -0.02 0.01 0.00 0.00 0.03 -0.06 0.01 16 6 -0.10 -0.04 -0.07 0.01 0.01 0.02 0.02 -0.01 0.06 17 6 -0.10 -0.04 -0.05 0.01 0.02 0.03 0.00 0.01 0.07 18 6 -0.06 0.00 -0.06 0.00 0.02 0.04 -0.01 -0.01 0.07 19 6 -0.08 0.06 -0.03 0.01 0.00 0.00 0.02 -0.06 0.01 20 1 -0.07 0.08 -0.01 0.02 0.00 -0.01 0.01 -0.08 -0.01 21 1 -0.02 -0.01 -0.06 0.00 0.03 0.05 -0.03 0.00 0.09 22 6 -0.10 -0.06 0.08 0.01 0.00 -0.03 0.00 0.05 -0.08 23 1 -0.03 -0.04 0.12 -0.03 -0.03 -0.04 -0.09 0.04 -0.13 24 1 -0.21 -0.11 0.11 0.05 0.00 -0.04 0.13 0.12 -0.13 25 1 -0.07 -0.06 0.13 0.03 -0.01 -0.05 -0.06 0.05 -0.16 26 1 -0.10 -0.06 -0.10 0.01 0.01 0.01 0.03 0.01 0.07 27 1 -0.16 0.04 -0.03 0.02 -0.01 -0.01 0.06 -0.07 0.00 28 1 -0.10 0.17 -0.39 0.00 0.02 -0.33 0.10 0.00 0.02 29 8 0.04 -0.06 0.02 0.06 0.00 0.06 -0.21 0.03 0.04 30 1 0.03 -0.05 -0.01 0.08 0.04 0.04 -0.28 -0.09 0.01 31 1 0.21 0.14 0.25 -0.10 -0.23 0.42 0.15 0.24 0.33 32 1 0.06 -0.02 -0.12 0.09 -0.47 -0.32 -0.08 0.02 -0.15 33 1 0.02 0.36 -0.06 -0.02 0.28 -0.19 -0.17 0.51 -0.07 13 14 15 A A A Frequencies -- 294.3645 325.7098 340.0728 Red. masses -- 1.8038 3.2074 3.3284 Frc consts -- 0.0921 0.2005 0.2268 IR Inten -- 6.7725 3.8690 2.5360 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 -0.01 0.01 -0.01 0.00 0.00 -0.01 2 8 0.00 0.02 -0.07 -0.01 0.01 -0.09 0.00 0.02 -0.10 3 6 0.00 0.00 0.00 0.00 -0.02 0.10 0.00 -0.02 0.15 4 6 0.00 0.00 -0.03 0.00 0.00 0.11 0.00 -0.05 0.17 5 6 0.00 0.00 -0.05 0.01 0.00 0.09 -0.01 -0.04 0.13 6 6 0.00 0.01 -0.12 0.00 0.03 -0.07 0.00 -0.01 -0.03 7 6 -0.01 -0.01 0.04 0.00 0.02 -0.06 -0.01 0.01 -0.10 8 6 0.00 -0.02 0.13 0.00 -0.01 0.09 0.00 -0.01 0.06 9 1 0.00 -0.03 0.20 0.00 -0.01 0.05 0.00 0.01 -0.06 10 1 -0.01 -0.01 0.08 0.01 0.04 -0.21 -0.01 0.05 -0.30 11 1 -0.01 0.02 -0.20 0.00 0.05 -0.22 -0.01 0.01 -0.18 12 6 -0.01 -0.01 0.11 0.03 -0.04 -0.02 -0.03 0.06 -0.06 13 7 0.00 0.03 -0.03 0.02 -0.09 0.12 -0.01 0.07 0.02 14 6 -0.01 0.03 0.05 0.02 -0.05 -0.06 0.00 0.03 -0.05 15 6 -0.01 0.01 0.03 0.06 -0.01 -0.07 -0.05 -0.02 -0.03 16 6 0.00 -0.01 -0.03 0.00 0.11 -0.01 -0.02 -0.09 0.06 17 6 0.01 -0.03 -0.05 -0.04 0.14 0.04 0.02 -0.08 0.10 18 6 0.01 -0.03 -0.04 -0.05 0.10 0.00 0.06 -0.06 0.08 19 6 -0.01 0.01 0.03 -0.03 -0.03 -0.07 0.06 0.01 -0.03 20 1 -0.02 0.02 0.05 -0.05 -0.08 -0.10 0.12 0.06 -0.06 21 1 0.01 -0.04 -0.06 -0.10 0.12 0.00 0.13 -0.07 0.11 22 6 0.00 0.02 0.03 0.04 -0.16 0.05 -0.04 0.13 -0.10 23 1 0.07 0.06 0.06 -0.09 -0.31 0.05 -0.08 0.19 -0.17 24 1 -0.06 0.02 0.05 -0.05 -0.33 0.05 0.19 0.31 -0.16 25 1 -0.04 0.02 0.06 0.36 -0.19 0.08 -0.28 0.14 -0.21 26 1 0.00 -0.01 -0.03 0.04 0.15 -0.01 -0.08 -0.15 0.08 27 1 -0.01 0.02 0.04 0.11 -0.03 -0.09 -0.13 -0.01 -0.06 28 1 -0.02 -0.04 0.33 0.06 -0.01 -0.25 -0.07 0.10 -0.25 29 8 0.03 -0.02 0.01 -0.05 0.04 -0.05 0.06 -0.02 -0.08 30 1 0.04 0.00 0.06 -0.08 0.01 -0.13 0.09 0.04 -0.17 31 1 0.00 -0.10 0.48 0.00 -0.02 0.23 -0.01 -0.04 0.17 32 1 0.12 -0.37 -0.30 0.07 -0.14 -0.11 0.09 -0.11 -0.07 33 1 -0.10 0.41 -0.17 -0.11 0.19 -0.06 -0.09 0.11 -0.03 16 17 18 A A A Frequencies -- 371.3998 387.1724 424.9999 Red. masses -- 4.5728 4.4603 3.0458 Frc consts -- 0.3716 0.3939 0.3241 IR Inten -- 3.0100 3.0805 1.0221 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.13 -0.02 0.10 -0.06 -0.01 0.01 0.00 0.00 2 8 0.20 0.05 -0.01 0.07 0.02 0.06 0.01 0.00 0.00 3 6 0.08 -0.03 0.04 0.01 0.01 -0.13 0.00 0.00 -0.01 4 6 0.03 0.01 0.05 -0.01 -0.01 -0.15 0.00 -0.01 -0.01 5 6 -0.01 -0.01 0.02 -0.01 -0.01 -0.04 0.00 0.00 0.00 6 6 -0.11 0.00 0.01 -0.05 -0.01 -0.06 0.00 0.00 -0.01 7 6 -0.11 0.01 -0.02 -0.07 0.00 0.05 -0.01 0.00 0.00 8 6 -0.07 0.03 0.00 -0.06 0.00 0.03 -0.01 0.00 0.00 9 1 -0.08 0.10 -0.04 -0.06 -0.01 0.21 -0.01 -0.01 0.02 10 1 -0.11 0.02 -0.06 -0.07 -0.02 0.17 -0.01 0.00 0.01 11 1 -0.13 -0.02 -0.02 -0.08 -0.04 -0.02 -0.01 0.00 0.00 12 6 -0.01 -0.04 -0.05 -0.03 0.07 0.17 -0.01 0.02 0.03 13 7 0.00 -0.03 -0.04 -0.01 0.10 0.17 -0.01 0.02 -0.01 14 6 -0.01 0.02 0.02 0.01 0.01 -0.07 0.00 0.00 0.00 15 6 -0.02 0.04 0.05 0.01 -0.08 -0.18 -0.04 0.10 0.18 16 6 0.00 -0.02 -0.02 -0.02 0.00 0.08 0.04 -0.10 -0.18 17 6 0.02 -0.05 -0.06 -0.03 0.07 0.22 0.00 0.01 0.01 18 6 0.01 -0.01 -0.01 0.03 -0.01 0.03 -0.04 0.11 0.18 19 6 -0.01 0.04 0.05 0.05 -0.04 -0.15 0.04 -0.12 -0.19 20 1 -0.01 0.07 0.08 0.10 -0.07 -0.25 0.08 -0.25 -0.39 21 1 0.01 -0.01 0.00 0.10 -0.06 -0.02 -0.08 0.23 0.38 22 6 0.00 0.02 0.01 -0.01 0.01 -0.06 0.01 -0.01 0.00 23 1 0.09 0.07 0.04 -0.27 -0.10 -0.18 -0.01 -0.01 -0.01 24 1 -0.05 0.04 0.04 0.23 0.05 -0.17 0.02 -0.01 -0.01 25 1 -0.07 0.03 0.04 0.03 -0.01 -0.20 0.02 -0.01 0.00 26 1 -0.01 -0.02 -0.01 -0.05 -0.04 0.07 0.08 -0.22 -0.38 27 1 -0.04 0.06 0.08 -0.01 -0.14 -0.34 -0.07 0.21 0.37 28 1 -0.02 -0.03 -0.07 -0.09 0.08 0.16 0.00 0.01 0.07 29 8 -0.26 0.09 0.00 -0.03 -0.04 0.03 0.00 -0.01 0.00 30 1 -0.40 -0.11 -0.11 -0.03 -0.07 0.14 0.01 -0.01 0.02 31 1 0.10 -0.23 -0.02 0.02 -0.10 -0.04 0.00 -0.01 0.00 32 1 0.40 -0.19 -0.04 0.11 -0.08 -0.02 0.01 -0.01 0.00 33 1 0.37 -0.18 -0.03 0.20 -0.09 -0.02 0.02 -0.01 0.00 19 20 21 A A A Frequencies -- 468.5856 486.6859 494.1545 Red. masses -- 5.0311 6.4328 1.0981 Frc consts -- 0.6509 0.8977 0.1580 IR Inten -- 5.0661 3.4608 110.8594 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.03 -0.01 -0.06 -0.02 0.00 0.00 0.00 0.00 2 8 0.05 0.04 -0.03 -0.05 0.05 0.00 0.00 -0.01 0.01 3 6 -0.04 -0.04 0.11 -0.04 0.01 0.05 0.00 0.00 0.01 4 6 -0.06 -0.08 0.08 0.03 -0.12 0.01 0.00 0.01 -0.02 5 6 -0.03 0.03 -0.06 0.15 -0.02 -0.04 0.00 0.00 -0.02 6 6 -0.01 0.02 0.04 0.00 0.01 0.01 0.00 0.00 -0.01 7 6 -0.02 0.01 0.01 -0.05 0.11 0.03 0.00 0.00 0.00 8 6 -0.07 -0.02 -0.06 -0.10 0.07 -0.01 0.00 0.00 0.00 9 1 -0.05 -0.03 -0.22 -0.09 0.04 -0.08 0.00 0.00 0.03 10 1 0.02 0.01 -0.01 -0.06 0.11 0.03 0.00 -0.01 0.01 11 1 -0.01 0.01 0.07 -0.12 -0.12 0.00 0.00 0.00 0.01 12 6 -0.07 0.24 -0.05 0.21 0.04 -0.02 -0.01 0.00 0.01 13 7 -0.10 0.21 -0.14 0.26 0.11 -0.03 -0.01 0.00 0.00 14 6 -0.01 -0.12 0.12 0.22 0.07 0.07 -0.01 0.00 0.00 15 6 0.08 -0.14 0.03 0.08 -0.08 0.08 0.00 0.00 0.00 16 6 0.05 0.08 -0.03 0.04 -0.09 0.03 0.00 0.00 0.00 17 6 0.00 0.13 0.01 -0.20 -0.04 -0.01 0.00 0.01 0.01 18 6 -0.06 0.00 -0.04 -0.03 0.08 -0.07 0.00 0.00 0.00 19 6 0.00 -0.17 0.08 0.02 0.07 -0.04 0.00 0.00 0.00 20 1 -0.09 -0.30 0.05 -0.10 -0.07 -0.03 0.00 -0.01 -0.01 21 1 -0.20 -0.01 -0.16 0.12 0.03 -0.06 0.00 0.00 -0.01 22 6 0.06 -0.02 0.02 -0.30 -0.08 0.00 0.01 0.00 0.00 23 1 -0.02 -0.11 0.02 -0.30 -0.09 0.00 0.00 0.00 0.00 24 1 0.00 -0.12 0.02 -0.30 -0.09 0.00 0.01 0.00 0.00 25 1 0.25 -0.04 0.03 -0.27 -0.08 0.00 0.01 0.00 0.00 26 1 0.15 0.13 -0.10 0.19 0.00 -0.07 0.00 0.00 -0.01 27 1 0.28 -0.21 0.03 -0.05 -0.08 -0.01 0.00 0.00 -0.01 28 1 -0.13 0.21 0.20 0.14 0.04 0.07 -0.01 0.00 0.03 29 8 0.06 -0.10 -0.04 -0.07 -0.11 -0.02 0.01 -0.01 0.07 30 1 0.13 0.00 0.00 -0.10 -0.14 -0.17 -0.01 0.16 -0.98 31 1 0.00 -0.07 -0.02 -0.11 -0.04 -0.01 0.00 0.00 0.01 32 1 0.16 -0.05 0.00 -0.02 -0.03 0.00 0.00 0.00 0.01 33 1 0.11 -0.07 0.00 -0.04 -0.04 0.00 -0.01 0.00 0.01 22 23 24 A A A Frequencies -- 521.4110 535.7167 555.8129 Red. masses -- 3.7662 4.7726 3.6777 Frc consts -- 0.6033 0.8070 0.6694 IR Inten -- 3.6600 9.9202 2.2017 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.00 -0.03 -0.01 0.00 0.01 0.00 0.00 2 8 0.00 0.14 0.04 -0.05 0.23 0.03 0.01 -0.02 0.01 3 6 -0.09 0.05 -0.09 -0.06 0.12 0.09 -0.01 -0.03 0.07 4 6 -0.06 -0.10 -0.09 -0.04 -0.09 0.05 -0.01 -0.04 0.18 5 6 0.04 -0.01 0.09 0.00 -0.08 -0.09 0.01 0.04 -0.10 6 6 0.09 0.02 0.01 0.17 -0.11 -0.04 -0.01 0.07 -0.18 7 6 0.07 0.11 -0.03 0.14 0.04 0.06 -0.01 -0.02 0.25 8 6 -0.03 0.01 0.07 0.13 0.09 -0.05 -0.04 0.02 -0.21 9 1 0.01 -0.16 0.20 0.17 -0.04 -0.20 -0.04 0.07 -0.50 10 1 0.07 0.11 -0.07 0.00 0.07 0.12 0.03 -0.07 0.49 11 1 0.06 -0.01 -0.03 0.18 -0.10 -0.02 -0.03 0.07 -0.27 12 6 0.03 0.07 0.02 -0.04 -0.10 -0.01 0.02 0.00 0.07 13 7 -0.04 -0.01 0.04 -0.02 -0.08 -0.01 0.00 -0.03 0.08 14 6 0.00 -0.12 -0.17 -0.08 0.09 0.11 0.00 -0.03 -0.10 15 6 -0.02 0.01 0.01 -0.03 0.05 -0.03 -0.01 0.02 -0.03 16 6 -0.03 0.05 0.05 -0.01 -0.02 -0.06 -0.02 0.01 0.04 17 6 0.05 -0.08 -0.15 0.01 0.06 0.12 0.02 -0.05 -0.06 18 6 -0.02 0.03 0.07 0.02 -0.06 -0.03 0.00 0.01 0.04 19 6 -0.01 0.00 0.03 -0.02 0.01 -0.01 -0.01 0.02 -0.03 20 1 -0.05 0.16 0.26 0.07 -0.08 -0.22 -0.01 0.11 0.08 21 1 -0.10 0.18 0.31 0.06 -0.18 -0.24 -0.02 0.10 0.19 22 6 0.04 0.01 -0.01 0.05 0.02 0.01 0.01 0.00 -0.01 23 1 0.20 0.08 0.06 -0.07 -0.03 -0.05 0.09 0.04 0.02 24 1 -0.07 0.02 0.05 0.15 0.02 -0.04 -0.02 0.02 0.02 25 1 -0.04 0.02 0.05 0.09 0.01 -0.04 -0.04 0.01 0.01 26 1 -0.10 0.19 0.33 -0.01 -0.20 -0.26 -0.07 0.08 0.19 27 1 -0.04 0.14 0.26 0.00 -0.06 -0.23 -0.06 0.10 0.09 28 1 0.05 0.09 -0.16 -0.03 -0.12 0.10 0.05 -0.01 0.13 29 8 -0.04 -0.17 0.00 -0.13 -0.09 -0.03 0.02 -0.01 -0.07 30 1 0.00 -0.10 -0.08 -0.16 -0.15 -0.03 0.03 0.03 -0.10 31 1 -0.14 -0.11 -0.01 -0.25 -0.13 -0.03 0.02 0.01 -0.05 32 1 0.12 -0.08 -0.02 0.13 -0.07 0.00 0.00 0.03 0.03 33 1 0.15 -0.07 -0.02 0.11 -0.10 0.00 0.01 -0.03 0.02 25 26 27 A A A Frequencies -- 583.4213 597.5860 639.4146 Red. masses -- 4.8814 4.6754 4.5752 Frc consts -- 0.9790 0.9837 1.1021 IR Inten -- 9.1067 6.9484 1.9741 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 0.00 -0.01 0.00 -0.01 0.09 0.01 0.00 2 8 0.04 -0.04 -0.02 -0.01 0.01 -0.09 0.02 0.17 0.03 3 6 -0.09 -0.12 0.03 0.02 -0.04 0.34 -0.14 -0.02 0.01 4 6 -0.08 -0.05 -0.04 0.02 0.02 -0.14 -0.17 0.09 0.01 5 6 0.06 0.17 -0.02 0.00 0.03 -0.31 -0.18 0.06 0.00 6 6 -0.02 0.25 0.08 0.00 -0.05 0.15 0.00 0.04 0.01 7 6 0.01 0.15 -0.01 -0.01 0.01 -0.12 0.07 -0.18 -0.03 8 6 -0.20 -0.09 0.00 0.02 0.01 0.02 0.01 -0.17 -0.03 9 1 -0.17 -0.19 -0.04 0.01 0.07 -0.21 0.04 -0.31 -0.06 10 1 0.27 0.08 -0.06 -0.04 0.03 -0.20 0.17 -0.21 -0.03 11 1 -0.05 0.21 0.14 0.00 -0.13 0.55 0.18 0.22 0.05 12 6 0.11 -0.04 -0.01 0.00 -0.01 0.09 -0.09 -0.09 -0.01 13 7 0.00 -0.17 0.00 0.00 0.00 0.09 0.02 -0.01 -0.01 14 6 -0.07 0.08 0.06 0.00 -0.02 -0.08 0.08 0.03 -0.02 15 6 -0.05 0.10 -0.02 0.00 0.01 -0.05 0.13 0.02 0.00 16 6 -0.01 -0.03 -0.05 -0.01 0.01 0.04 0.14 -0.04 0.06 17 6 0.02 0.03 0.09 0.02 -0.05 -0.06 -0.05 -0.04 -0.01 18 6 0.00 -0.07 -0.02 -0.01 0.01 0.05 0.02 0.02 0.00 19 6 -0.05 0.06 0.01 -0.01 0.00 -0.06 0.02 0.05 -0.05 20 1 0.06 0.02 -0.18 -0.02 0.09 0.05 -0.01 0.08 0.01 21 1 0.06 -0.19 -0.22 -0.02 0.11 0.22 0.11 0.04 0.09 22 6 0.05 0.02 0.01 0.01 0.00 -0.01 -0.14 -0.05 0.00 23 1 -0.02 -0.01 -0.03 0.08 0.04 0.02 -0.13 -0.05 0.01 24 1 0.12 0.03 -0.02 -0.02 0.01 0.01 -0.16 -0.06 0.01 25 1 0.06 0.01 -0.02 -0.04 0.00 0.01 -0.13 -0.05 0.01 26 1 -0.04 -0.21 -0.22 -0.07 0.09 0.21 0.19 0.04 0.09 27 1 -0.05 0.01 -0.20 -0.04 0.09 0.07 0.08 0.05 0.02 28 1 0.33 -0.09 0.00 -0.01 -0.03 0.28 -0.10 -0.09 0.00 29 8 0.08 -0.13 -0.01 -0.01 0.01 0.04 0.07 0.06 0.01 30 1 0.19 0.05 0.00 -0.03 -0.04 0.14 0.20 0.26 0.02 31 1 0.07 -0.01 0.01 0.00 0.00 0.03 -0.15 -0.12 -0.02 32 1 0.08 -0.02 -0.01 0.04 -0.01 0.00 0.23 -0.07 -0.02 33 1 0.06 -0.01 0.00 -0.07 0.02 0.00 0.23 -0.08 -0.01 28 29 30 A A A Frequencies -- 655.1608 725.6416 736.4280 Red. masses -- 6.6798 3.8579 3.2167 Frc consts -- 1.6893 1.1969 1.0278 IR Inten -- 0.1597 3.5386 10.5548 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 -0.05 0.00 0.00 0.00 0.02 0.00 -0.01 0.01 3 6 0.04 0.02 -0.04 -0.01 0.02 -0.17 0.01 0.02 -0.11 4 6 0.04 -0.02 0.02 0.00 -0.04 0.26 0.00 -0.04 0.20 5 6 0.03 -0.03 0.02 0.00 0.03 -0.15 0.00 0.02 -0.15 6 6 0.00 -0.03 0.00 0.00 0.00 0.07 0.00 -0.02 0.05 7 6 -0.02 0.03 0.00 0.00 0.02 -0.12 -0.01 0.01 -0.10 8 6 0.01 0.05 0.02 -0.01 -0.02 0.06 0.01 0.00 0.04 9 1 0.00 0.09 0.07 0.00 -0.09 0.38 0.01 -0.03 0.32 10 1 -0.07 0.05 0.00 0.02 -0.04 0.23 -0.02 -0.04 0.27 11 1 -0.04 -0.07 -0.04 0.00 -0.03 0.30 0.00 -0.06 0.32 12 6 -0.01 0.08 -0.02 0.01 -0.03 -0.02 0.00 0.02 0.03 13 7 -0.01 0.08 -0.06 0.03 -0.01 0.01 -0.03 -0.01 0.04 14 6 -0.03 0.07 -0.05 -0.02 0.09 0.15 0.02 -0.10 -0.16 15 6 0.21 0.22 -0.09 -0.01 -0.06 -0.08 0.00 0.05 0.06 16 6 0.30 -0.07 0.12 -0.05 0.05 0.10 0.04 -0.05 -0.10 17 6 0.03 -0.08 0.04 0.03 -0.08 -0.13 -0.03 0.07 0.13 18 6 -0.25 -0.26 0.10 -0.03 0.06 0.10 0.05 -0.05 -0.10 19 6 -0.32 0.05 -0.10 0.00 -0.04 -0.09 0.01 0.04 0.07 20 1 -0.24 0.13 -0.12 0.04 -0.20 -0.31 -0.04 0.25 0.36 21 1 -0.19 -0.26 0.14 -0.04 0.08 0.13 0.05 -0.03 -0.06 22 6 0.04 -0.04 0.03 0.04 0.00 -0.02 -0.04 0.01 0.02 23 1 0.05 -0.07 0.05 0.24 0.10 0.05 -0.25 -0.10 -0.06 24 1 -0.03 -0.11 0.04 -0.08 0.02 0.05 0.10 -0.02 -0.05 25 1 0.13 -0.04 0.07 -0.07 0.02 0.06 0.06 -0.02 -0.07 26 1 0.22 -0.14 0.15 -0.07 0.06 0.13 0.03 -0.02 -0.06 27 1 0.14 0.24 -0.10 0.01 -0.18 -0.32 -0.04 0.22 0.38 28 1 -0.06 0.08 0.04 0.02 -0.06 0.16 0.00 0.01 0.07 29 8 -0.02 -0.01 0.00 0.00 0.01 -0.04 0.00 0.00 -0.03 30 1 -0.05 -0.06 -0.02 0.01 0.03 -0.08 0.00 0.00 -0.05 31 1 0.04 0.03 0.01 -0.01 -0.01 0.02 0.01 0.00 0.02 32 1 -0.06 0.02 0.00 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 33 1 -0.05 0.02 0.00 0.02 0.01 -0.01 0.00 0.01 0.00 31 32 33 A A A Frequencies -- 749.8365 798.8678 814.1727 Red. masses -- 5.2966 1.4404 3.9577 Frc consts -- 1.7546 0.5416 1.5457 IR Inten -- 21.0748 36.2719 15.1772 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 2 8 -0.03 0.18 0.03 0.00 0.00 -0.02 -0.02 0.09 0.02 3 6 -0.05 -0.02 0.00 0.00 -0.02 0.10 0.02 -0.01 -0.01 4 6 0.03 0.03 0.00 0.00 0.01 -0.04 0.08 -0.01 0.00 5 6 0.10 0.00 0.00 0.00 -0.01 0.09 0.11 0.02 -0.01 6 6 -0.05 -0.06 -0.01 0.00 0.01 -0.08 -0.04 -0.04 0.00 7 6 -0.06 -0.23 -0.04 0.00 0.01 -0.07 -0.05 -0.14 -0.02 8 6 -0.06 -0.14 -0.02 0.00 0.02 -0.09 -0.01 -0.05 0.00 9 1 -0.07 -0.14 -0.02 0.00 -0.09 0.52 -0.04 0.04 -0.02 10 1 0.02 -0.26 -0.05 0.00 -0.11 0.70 -0.03 -0.15 -0.05 11 1 -0.05 -0.06 -0.01 0.00 -0.06 0.38 -0.08 -0.09 -0.02 12 6 0.20 0.07 0.00 0.00 0.00 0.00 0.11 0.15 0.03 13 7 0.17 0.06 0.02 0.00 0.00 -0.01 -0.10 -0.07 0.00 14 6 0.05 -0.02 -0.04 0.00 0.00 0.00 -0.10 -0.03 -0.01 15 6 -0.12 -0.05 0.04 0.00 0.00 0.01 0.04 0.17 -0.08 16 6 -0.12 -0.03 -0.04 0.00 0.00 0.01 0.02 0.12 -0.03 17 6 0.01 0.03 0.04 0.00 0.00 -0.01 0.04 -0.02 -0.03 18 6 -0.12 -0.06 -0.01 0.00 0.00 0.01 0.07 -0.05 0.10 19 6 -0.15 0.02 0.01 0.00 0.00 0.01 0.11 -0.06 0.12 20 1 -0.21 -0.07 0.00 0.01 -0.04 -0.05 0.36 -0.14 -0.29 21 1 -0.18 -0.09 -0.12 0.00 -0.02 -0.04 0.08 -0.21 -0.18 22 6 0.21 0.06 0.01 0.00 0.00 0.00 -0.18 -0.05 -0.01 23 1 0.20 0.05 0.00 0.02 0.01 0.01 -0.11 -0.02 0.02 24 1 0.23 0.06 0.00 -0.02 0.00 0.01 -0.25 -0.05 0.02 25 1 0.23 0.06 0.01 -0.01 0.00 0.01 -0.26 -0.05 0.02 26 1 -0.17 -0.12 -0.07 0.02 -0.02 -0.04 -0.02 0.00 -0.14 27 1 -0.24 -0.02 0.02 0.01 -0.03 -0.05 0.25 0.07 -0.15 28 1 0.20 0.08 0.01 0.00 0.02 -0.10 0.27 0.12 0.00 29 8 0.02 0.10 0.02 0.00 0.00 0.00 0.00 0.02 0.00 30 1 0.00 0.07 0.01 0.00 -0.01 0.03 -0.06 -0.06 -0.01 31 1 -0.27 -0.11 -0.02 0.00 -0.01 0.03 -0.16 -0.05 -0.01 32 1 0.09 -0.06 -0.02 0.00 -0.01 -0.01 0.01 -0.03 -0.01 33 1 0.09 -0.07 0.00 0.00 0.01 -0.01 0.01 -0.03 0.00 34 35 36 A A A Frequencies -- 846.0546 851.3262 858.3164 Red. masses -- 2.1383 3.4873 1.2804 Frc consts -- 0.9018 1.4891 0.5558 IR Inten -- 22.2033 17.3168 3.7692 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.01 0.00 -0.01 0.04 0.01 0.00 0.00 0.00 3 6 -0.04 -0.03 0.00 0.10 0.04 0.01 0.00 0.00 0.00 4 6 0.02 0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 5 6 0.04 -0.04 0.02 0.00 0.09 0.04 0.01 0.00 -0.01 6 6 0.06 -0.06 -0.01 -0.16 0.17 0.02 0.01 -0.01 0.00 7 6 0.02 0.06 0.01 -0.05 -0.17 -0.03 0.00 0.00 0.00 8 6 -0.11 -0.04 -0.02 0.20 0.04 0.00 -0.01 0.00 0.00 9 1 -0.08 -0.16 0.05 0.13 0.28 0.09 -0.01 -0.01 -0.02 10 1 0.05 0.04 0.04 0.00 -0.19 0.00 0.00 0.01 -0.01 11 1 -0.01 -0.13 -0.04 -0.03 0.31 0.04 0.00 -0.03 0.00 12 6 0.02 -0.02 -0.03 0.03 0.00 -0.02 0.00 0.01 0.01 13 7 0.02 0.00 -0.02 0.01 -0.01 -0.01 -0.01 0.00 0.00 14 6 -0.04 0.07 0.12 -0.01 0.05 0.09 0.01 -0.02 -0.03 15 6 0.00 0.03 -0.08 0.00 0.00 -0.03 -0.01 0.04 0.08 16 6 -0.02 0.03 -0.07 -0.01 0.00 -0.02 -0.01 0.05 0.08 17 6 0.01 0.02 0.03 0.00 0.01 0.02 0.00 0.00 -0.01 18 6 0.02 -0.09 -0.03 0.01 -0.04 -0.05 0.01 -0.02 -0.05 19 6 0.04 -0.10 -0.05 0.01 -0.05 -0.06 0.01 -0.03 -0.04 20 1 -0.04 0.23 0.42 -0.09 0.22 0.36 -0.08 0.21 0.35 21 1 -0.15 0.25 0.51 -0.10 0.25 0.42 -0.06 0.17 0.26 22 6 -0.04 0.00 0.02 0.00 0.01 0.01 0.00 -0.01 0.00 23 1 -0.21 -0.08 -0.05 -0.12 -0.05 -0.04 0.05 0.03 0.01 24 1 0.07 -0.03 -0.05 0.08 -0.01 -0.03 -0.03 0.01 0.01 25 1 0.03 -0.02 -0.07 0.06 -0.01 -0.05 -0.03 0.00 0.02 26 1 -0.15 0.19 0.29 -0.07 0.09 0.17 0.13 -0.29 -0.52 27 1 0.01 0.15 0.17 -0.02 0.04 0.04 0.09 -0.27 -0.49 28 1 -0.01 -0.03 0.06 0.08 -0.02 0.04 0.00 0.02 -0.02 29 8 0.02 0.08 0.01 -0.04 -0.17 -0.03 0.00 0.01 0.00 30 1 -0.01 0.04 0.01 -0.02 -0.15 -0.02 0.00 0.00 0.00 31 1 -0.03 -0.02 0.00 -0.05 -0.01 0.00 0.00 0.00 0.00 32 1 0.02 -0.01 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 33 1 0.02 -0.01 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 902.2540 917.4493 964.4763 Red. masses -- 5.4891 1.3465 2.0992 Frc consts -- 2.6328 0.6678 1.1505 IR Inten -- 8.1002 0.4858 26.8031 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.00 0.00 0.00 0.00 -0.10 0.00 0.00 2 8 0.00 -0.05 -0.01 0.00 0.00 -0.01 0.02 0.07 0.01 3 6 -0.03 0.03 0.00 0.00 0.00 0.03 0.08 -0.04 -0.01 4 6 -0.09 0.02 0.01 0.00 0.00 0.01 0.13 -0.02 0.00 5 6 -0.10 -0.01 -0.01 0.00 0.01 -0.04 0.05 -0.03 0.00 6 6 -0.02 0.07 0.00 0.00 -0.01 0.08 -0.03 0.09 0.01 7 6 0.02 0.04 0.00 0.00 -0.01 0.06 0.03 0.02 0.00 8 6 0.07 0.03 0.02 0.00 0.02 -0.13 -0.06 -0.06 -0.01 9 1 0.08 0.02 -0.12 0.01 -0.13 0.77 -0.06 -0.06 -0.01 10 1 0.00 0.05 0.03 0.00 0.06 -0.36 0.30 -0.05 -0.01 11 1 0.07 0.16 0.10 0.00 0.08 -0.45 -0.04 0.08 0.02 12 6 -0.03 -0.17 -0.01 0.00 0.00 0.00 -0.10 -0.08 -0.01 13 7 0.27 0.18 0.03 0.01 0.00 0.01 -0.02 0.04 0.00 14 6 0.07 -0.03 -0.09 0.00 -0.01 -0.01 -0.01 0.00 0.00 15 6 -0.03 0.13 -0.05 0.00 0.00 0.00 0.01 -0.03 -0.03 16 6 -0.15 0.18 -0.10 -0.01 0.01 0.00 0.01 0.01 0.03 17 6 0.05 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.06 -0.21 0.15 0.00 0.00 0.01 -0.01 0.05 0.07 19 6 0.04 -0.15 0.12 0.00 0.00 0.00 0.02 -0.04 -0.06 20 1 0.10 -0.15 0.06 0.00 0.00 0.00 -0.10 0.23 0.38 21 1 -0.23 -0.32 -0.15 0.00 -0.02 -0.02 0.10 -0.27 -0.45 22 6 -0.06 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.02 23 1 0.01 0.00 0.02 0.01 0.00 0.00 0.11 0.04 0.03 24 1 -0.16 -0.04 0.03 -0.01 0.00 0.00 -0.09 0.01 0.03 25 1 -0.11 -0.01 0.03 -0.01 0.00 0.00 -0.04 0.00 0.05 26 1 -0.22 -0.08 -0.33 0.00 -0.02 -0.03 0.07 -0.10 -0.17 27 1 0.07 0.10 -0.06 0.00 0.00 0.00 -0.03 0.11 0.23 28 1 -0.26 -0.11 -0.04 -0.01 -0.02 0.08 -0.27 -0.05 0.01 29 8 -0.01 -0.04 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 30 1 0.08 0.09 0.01 0.00 0.00 0.02 -0.12 -0.19 -0.02 31 1 0.12 0.03 0.00 0.01 0.00 0.03 -0.18 -0.05 -0.01 32 1 0.01 0.02 0.01 -0.01 0.00 -0.01 -0.03 -0.03 -0.01 33 1 0.01 0.02 0.00 0.01 0.01 -0.01 -0.03 -0.03 0.00 40 41 42 A A A Frequencies -- 974.9287 983.2033 993.7786 Red. masses -- 1.7252 1.3550 1.2686 Frc consts -- 0.9662 0.7718 0.7381 IR Inten -- 15.3883 1.9632 1.4210 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 2 8 -0.02 -0.05 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 3 6 -0.05 0.03 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 4 6 -0.08 0.01 0.00 0.02 0.00 0.00 -0.01 0.00 0.02 5 6 -0.02 0.02 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 0.02 -0.07 -0.01 0.00 0.01 0.00 0.00 0.01 -0.11 7 6 -0.02 -0.02 -0.01 0.00 0.00 0.01 0.00 -0.02 0.09 8 6 0.04 0.04 0.01 -0.01 -0.01 0.00 0.00 0.01 -0.02 9 1 0.04 0.05 -0.02 -0.01 -0.01 0.02 0.00 -0.02 0.19 10 1 -0.21 0.02 0.06 0.04 0.00 -0.05 -0.02 0.10 -0.60 11 1 0.02 -0.06 -0.05 0.00 0.01 0.05 0.01 -0.12 0.73 12 6 0.08 0.06 -0.02 -0.02 -0.01 0.02 0.01 0.00 0.02 13 7 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 14 6 0.00 0.02 0.04 0.01 -0.01 -0.02 0.00 0.01 0.01 15 6 0.00 0.00 -0.02 -0.03 0.06 0.10 0.00 -0.01 -0.01 16 6 -0.01 0.00 0.00 0.03 -0.06 -0.09 0.00 0.00 0.01 17 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 18 6 -0.02 0.05 0.08 -0.01 0.02 0.04 0.00 0.00 0.00 19 6 0.02 -0.05 -0.09 0.01 -0.03 -0.01 0.00 0.00 0.00 20 1 -0.13 0.33 0.52 -0.02 0.06 0.12 0.00 0.02 0.03 21 1 0.11 -0.30 -0.49 0.01 -0.11 -0.18 0.00 -0.01 -0.01 22 6 0.01 -0.01 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 23 1 0.09 0.04 0.02 -0.06 -0.05 0.00 0.01 0.00 0.00 24 1 -0.04 0.03 0.02 -0.01 -0.04 -0.01 -0.01 0.00 0.00 25 1 -0.06 0.00 0.03 0.09 0.00 -0.01 0.00 0.00 0.00 26 1 -0.02 -0.02 -0.01 -0.12 0.31 0.54 0.01 -0.02 -0.04 27 1 -0.04 0.08 0.10 0.07 -0.32 -0.60 -0.01 0.03 0.06 28 1 0.21 0.02 0.10 -0.05 0.01 -0.07 0.02 0.02 -0.12 29 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.08 0.12 0.02 -0.02 -0.02 0.00 0.01 0.01 0.00 31 1 0.12 0.03 0.00 -0.02 -0.01 0.00 0.01 0.00 0.01 32 1 0.03 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 33 1 0.02 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 43 44 45 A A A Frequencies -- 1015.2493 1036.3483 1039.7787 Red. masses -- 1.4019 1.5586 2.5518 Frc consts -- 0.8514 0.9862 1.6254 IR Inten -- 0.4736 4.8334 3.2914 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 5 6 0.00 0.01 -0.01 0.00 -0.01 0.06 0.00 0.00 0.01 6 6 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 10 1 -0.02 0.00 0.02 0.01 0.01 -0.05 0.00 0.00 -0.01 11 1 0.00 0.00 -0.05 0.00 -0.02 0.15 0.00 0.00 0.02 12 6 0.01 0.00 0.03 -0.01 0.02 -0.18 0.00 -0.01 -0.03 13 7 0.00 -0.01 -0.01 0.00 0.00 0.08 0.03 0.02 0.01 14 6 -0.01 0.03 0.00 -0.01 -0.03 -0.03 -0.02 -0.01 -0.02 15 6 -0.02 -0.02 -0.01 -0.01 0.00 0.02 -0.01 0.16 -0.10 16 6 0.01 -0.05 0.05 -0.01 0.00 0.00 0.05 -0.13 0.10 17 6 -0.01 0.04 -0.02 0.00 0.01 0.00 -0.03 -0.02 -0.01 18 6 0.01 -0.04 0.02 0.02 -0.01 0.01 -0.02 0.15 -0.09 19 6 0.03 -0.02 0.02 0.00 0.03 -0.01 0.06 -0.15 0.11 20 1 0.12 0.06 0.00 0.04 0.02 -0.07 -0.22 -0.43 0.16 21 1 0.01 -0.03 0.05 0.09 -0.01 0.05 -0.30 0.20 -0.19 22 6 -0.03 0.12 -0.08 -0.01 0.03 -0.02 0.02 0.00 0.02 23 1 0.00 -0.23 0.15 0.01 -0.05 0.04 -0.03 0.01 -0.02 24 1 -0.51 -0.33 0.03 -0.14 -0.08 0.01 0.12 0.03 -0.02 25 1 0.62 0.07 0.14 0.13 0.02 0.04 0.01 0.00 -0.03 26 1 0.00 -0.12 -0.01 -0.02 -0.01 0.02 -0.16 -0.36 0.12 27 1 -0.19 0.05 0.03 0.03 -0.05 -0.05 -0.36 0.26 -0.17 28 1 0.03 0.02 -0.16 0.01 -0.16 0.91 -0.03 -0.03 0.14 29 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 31 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1074.1464 1118.8424 1140.8827 Red. masses -- 1.5314 1.7462 1.2257 Frc consts -- 1.0410 1.2879 0.9400 IR Inten -- 14.0949 12.4322 7.9355 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.04 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.02 0.02 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.04 0.04 0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.14 -0.03 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.01 -0.09 -0.02 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.16 0.07 0.01 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.30 0.57 0.10 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.02 -0.11 -0.01 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.57 0.40 0.05 0.00 0.01 0.00 12 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 13 7 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 14 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 0.01 15 6 0.00 0.01 0.00 0.00 0.00 0.00 0.05 0.04 -0.01 16 6 0.01 -0.03 -0.03 0.00 0.00 0.00 -0.07 -0.01 -0.01 17 6 -0.03 0.07 0.12 0.00 0.00 0.00 0.01 -0.02 0.01 18 6 0.01 -0.01 -0.04 0.00 0.00 0.00 0.06 0.03 -0.01 19 6 0.01 -0.01 0.01 0.00 0.00 0.00 -0.06 0.01 -0.02 20 1 -0.01 -0.03 0.01 -0.01 -0.02 0.01 -0.37 -0.25 0.09 21 1 -0.04 0.10 0.14 -0.01 0.00 0.00 0.43 -0.03 0.10 22 6 0.02 -0.08 -0.13 0.00 0.00 0.00 -0.01 0.03 -0.02 23 1 0.65 0.24 0.14 0.00 0.00 0.00 0.00 -0.04 0.03 24 1 -0.43 0.10 0.16 0.00 0.00 0.00 -0.08 -0.06 -0.01 25 1 -0.31 0.01 0.27 0.00 0.00 0.00 0.09 0.02 0.02 26 1 -0.04 0.07 0.15 -0.01 0.00 0.00 -0.40 -0.30 0.09 27 1 -0.02 0.02 -0.01 -0.02 0.01 -0.01 0.52 -0.07 0.11 28 1 0.00 0.01 -0.03 0.04 -0.02 -0.01 -0.03 0.02 -0.08 29 8 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.04 0.01 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 -0.06 0.01 0.01 0.00 0.00 0.00 33 1 0.00 0.00 0.00 -0.07 0.02 -0.01 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1157.9427 1192.9559 1197.9531 Red. masses -- 3.3409 1.2725 1.2371 Frc consts -- 2.6393 1.0670 1.0460 IR Inten -- 40.7703 1.2375 16.7282 Atom AN X Y Z X Y Z X Y Z 1 6 -0.25 -0.03 0.00 0.00 0.02 -0.14 -0.04 -0.03 0.00 2 8 0.25 0.05 0.00 0.00 -0.01 0.06 0.05 0.01 0.00 3 6 0.09 -0.10 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 4 6 -0.07 0.03 0.00 0.00 0.00 0.00 -0.05 0.01 0.00 5 6 -0.11 0.04 0.01 0.00 0.00 0.00 -0.04 0.01 0.00 6 6 0.03 -0.04 -0.01 0.00 0.00 0.00 -0.02 -0.03 -0.01 7 6 -0.05 0.09 0.02 0.00 0.00 0.00 0.05 0.00 0.00 8 6 0.05 -0.04 -0.01 0.00 0.00 0.00 -0.01 0.02 0.00 9 1 0.11 -0.25 -0.04 -0.01 0.02 0.02 -0.09 0.33 0.05 10 1 -0.67 0.26 0.04 0.04 -0.01 0.00 0.53 -0.13 -0.02 11 1 0.13 0.06 0.01 -0.02 -0.03 0.00 -0.32 -0.34 -0.05 12 6 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.02 0.00 13 7 0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 14 6 0.04 0.01 0.01 0.00 0.00 0.00 0.04 0.01 0.00 15 6 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 16 6 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.03 -0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.02 -0.02 0.02 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 20 1 -0.05 -0.05 0.02 0.00 0.00 0.00 -0.23 -0.21 0.07 21 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.24 -0.06 0.09 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 26 1 -0.04 -0.01 0.00 0.00 0.00 0.00 0.13 0.15 -0.06 27 1 -0.06 0.03 -0.02 -0.01 0.00 0.00 -0.27 0.07 -0.08 28 1 0.19 0.01 -0.01 0.00 0.00 0.00 0.05 0.01 0.00 29 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 30 1 0.08 0.12 0.02 0.01 0.01 0.02 0.08 0.13 0.02 31 1 -0.27 -0.05 0.00 0.02 -0.04 0.27 0.05 0.02 -0.01 32 1 -0.14 -0.06 -0.01 0.60 0.17 0.20 -0.12 0.00 0.01 33 1 -0.15 -0.06 -0.01 -0.63 -0.21 0.15 -0.04 0.03 -0.02 52 53 54 A A A Frequencies -- 1201.8621 1227.5362 1253.4804 Red. masses -- 1.1863 1.4186 2.1315 Frc consts -- 1.0096 1.2594 1.9732 IR Inten -- 12.9503 4.0710 26.5077 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.00 0.01 -0.14 -0.02 0.01 -0.01 0.00 2 8 0.04 0.01 0.00 0.02 0.07 0.01 -0.01 0.01 0.00 3 6 0.01 0.00 0.00 0.00 0.05 0.01 0.00 0.01 0.00 4 6 -0.04 0.01 0.00 -0.01 -0.03 0.00 0.03 -0.01 0.00 5 6 -0.02 0.01 0.00 0.04 -0.03 -0.01 -0.04 -0.01 0.00 6 6 -0.01 -0.02 0.00 0.00 0.03 0.00 -0.02 -0.01 0.00 7 6 0.03 0.00 0.00 -0.02 -0.01 0.00 0.01 0.01 0.00 8 6 0.00 0.01 0.00 -0.01 -0.03 0.00 -0.01 0.00 0.00 9 1 -0.06 0.20 0.03 0.05 -0.25 -0.04 0.02 -0.11 -0.02 10 1 0.29 -0.07 -0.01 -0.04 -0.01 0.00 0.08 -0.01 0.00 11 1 -0.18 -0.20 -0.03 0.07 0.09 0.01 0.04 0.06 0.01 12 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 0.00 13 7 0.02 0.01 0.00 0.00 0.00 0.00 -0.05 -0.05 0.00 14 6 -0.03 -0.01 0.00 -0.02 -0.01 0.00 0.13 0.02 0.01 15 6 0.02 -0.01 0.01 -0.01 0.00 0.00 -0.01 -0.06 0.03 16 6 -0.01 -0.04 0.02 0.01 0.00 0.00 0.01 0.03 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.07 0.01 18 6 -0.04 0.02 -0.02 0.01 0.00 0.00 0.01 -0.01 0.01 19 6 0.03 0.02 -0.01 0.00 0.00 0.00 -0.04 0.05 -0.03 20 1 0.34 0.31 -0.10 -0.01 0.00 0.00 -0.22 -0.12 0.01 21 1 -0.40 0.09 -0.14 0.06 0.00 0.01 -0.45 0.07 -0.14 22 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 -0.02 0.00 23 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.17 -0.06 -0.03 24 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.19 -0.09 0.02 25 1 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.23 -0.02 -0.03 26 1 -0.26 -0.26 0.09 0.05 0.04 -0.01 -0.39 -0.35 0.10 27 1 0.40 -0.09 0.12 -0.01 0.00 0.00 -0.33 0.01 -0.06 28 1 0.06 -0.01 -0.01 -0.07 0.01 0.00 0.00 0.04 0.02 29 8 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 0.01 0.00 30 1 0.07 0.12 0.02 0.04 0.09 0.01 -0.10 -0.16 -0.02 31 1 0.05 0.02 -0.01 0.66 0.20 0.02 0.08 0.02 0.00 32 1 -0.09 0.01 0.01 -0.39 0.17 0.11 -0.02 0.02 0.01 33 1 -0.06 0.02 -0.01 -0.37 0.21 -0.05 -0.02 0.02 0.00 55 56 57 A A A Frequencies -- 1264.8961 1292.5243 1298.9146 Red. masses -- 3.4336 2.3950 3.6977 Frc consts -- 3.2367 2.3574 3.6758 IR Inten -- 21.6070 139.2320 30.4609 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.05 0.01 0.00 0.09 -0.02 0.00 2 8 -0.02 0.00 0.00 -0.06 0.04 0.01 -0.14 0.07 0.01 3 6 0.00 0.03 0.01 0.09 -0.06 -0.01 0.16 -0.06 -0.01 4 6 0.08 -0.01 0.00 -0.10 -0.05 -0.01 0.09 0.24 0.04 5 6 -0.15 -0.04 -0.01 0.12 -0.06 -0.01 -0.04 0.17 0.03 6 6 -0.06 -0.03 0.00 0.07 0.08 0.01 0.07 -0.08 -0.01 7 6 0.03 0.02 0.00 -0.07 0.03 0.00 0.01 0.02 0.00 8 6 -0.03 0.02 0.00 0.05 -0.09 -0.01 -0.06 -0.09 -0.01 9 1 0.07 -0.31 -0.05 -0.10 0.44 0.07 -0.04 -0.18 -0.03 10 1 0.29 -0.04 -0.01 -0.24 0.07 0.01 -0.36 0.11 0.02 11 1 0.14 0.19 0.03 -0.06 -0.06 -0.01 -0.35 -0.53 -0.08 12 6 0.00 0.10 0.01 -0.04 0.02 0.00 -0.06 -0.04 -0.01 13 7 -0.08 -0.09 -0.01 -0.07 -0.07 -0.01 -0.01 0.02 0.01 14 6 0.23 0.03 0.03 0.14 0.01 0.02 0.03 0.04 -0.03 15 6 0.07 0.07 -0.03 0.03 0.02 -0.01 0.02 -0.01 0.01 16 6 -0.10 0.02 -0.03 -0.03 0.02 -0.02 -0.02 -0.01 0.00 17 6 -0.20 -0.07 0.00 -0.04 -0.03 0.01 -0.02 0.01 -0.01 18 6 -0.10 -0.06 0.01 -0.05 -0.03 0.01 0.00 -0.02 0.01 19 6 0.11 0.01 0.02 0.05 0.03 0.00 0.01 -0.01 0.01 20 1 0.18 0.04 -0.02 0.02 -0.03 -0.02 -0.06 -0.07 0.03 21 1 -0.05 -0.07 0.04 -0.12 -0.02 -0.01 -0.09 0.00 -0.02 22 6 0.08 0.03 0.00 0.02 0.01 0.00 0.01 0.00 0.00 23 1 0.14 0.04 0.03 0.03 0.00 0.01 0.01 0.01 -0.01 24 1 0.15 0.05 -0.02 0.02 0.00 0.00 0.02 0.01 0.00 25 1 0.20 0.02 0.02 0.05 0.01 0.01 0.00 0.00 0.00 26 1 -0.17 -0.02 -0.02 -0.15 -0.07 0.01 0.00 0.01 -0.01 27 1 0.09 0.09 -0.02 -0.05 0.04 -0.03 0.05 -0.01 0.01 28 1 0.12 0.07 0.06 -0.49 0.10 0.06 0.28 -0.10 -0.01 29 8 0.03 0.01 0.00 -0.03 0.03 0.01 -0.03 -0.16 -0.03 30 1 -0.28 -0.47 -0.07 0.26 0.46 0.07 0.03 -0.06 -0.01 31 1 0.13 0.05 0.01 -0.10 -0.06 -0.01 0.15 0.02 0.00 32 1 -0.01 0.02 0.02 -0.05 0.03 -0.01 -0.13 0.09 0.03 33 1 -0.02 0.02 -0.01 -0.04 0.02 0.02 -0.12 0.09 0.00 58 59 60 A A A Frequencies -- 1315.5052 1331.5202 1342.8267 Red. masses -- 3.6774 1.4875 2.5308 Frc consts -- 3.7495 1.5538 2.6888 IR Inten -- 200.8433 29.5676 92.6409 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 0.00 -0.01 0.00 0.00 0.03 -0.03 0.00 2 8 -0.10 0.03 0.01 0.01 -0.01 0.00 -0.03 0.05 0.01 3 6 0.23 0.00 0.00 -0.03 0.01 0.00 -0.03 -0.10 -0.02 4 6 -0.07 0.04 0.01 0.02 0.02 0.00 -0.03 -0.08 -0.01 5 6 -0.18 -0.21 -0.03 0.03 0.05 0.01 -0.04 0.00 0.00 6 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.03 0.01 7 6 -0.08 0.13 0.02 0.02 -0.02 0.00 0.03 0.03 0.00 8 6 0.01 -0.12 -0.02 -0.01 0.02 0.00 0.06 -0.03 -0.01 9 1 -0.02 0.00 0.00 0.01 -0.05 -0.01 -0.08 0.48 0.08 10 1 0.49 -0.01 0.00 -0.08 0.00 0.00 -0.23 0.10 0.02 11 1 0.26 0.29 0.04 -0.06 -0.07 -0.01 -0.09 -0.05 -0.01 12 6 0.11 0.06 0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 13 7 0.05 0.03 0.00 0.01 0.02 -0.01 0.00 0.01 0.00 14 6 -0.09 -0.08 0.04 0.02 -0.13 0.08 -0.02 0.09 -0.06 15 6 -0.04 0.00 -0.01 0.01 0.01 0.00 0.11 -0.03 0.04 16 6 0.05 0.01 0.00 0.04 0.05 -0.02 -0.05 -0.06 0.03 17 6 0.03 0.01 0.00 -0.01 0.02 -0.02 -0.05 0.15 -0.10 18 6 0.00 0.04 -0.02 -0.06 0.02 -0.03 0.07 -0.03 0.03 19 6 -0.04 -0.01 -0.01 -0.01 0.00 -0.01 -0.08 -0.09 0.04 20 1 0.14 0.19 -0.04 0.33 0.31 -0.12 0.19 0.14 -0.04 21 1 0.29 -0.01 0.06 0.47 -0.07 0.14 0.20 -0.06 0.06 22 6 -0.01 -0.01 0.00 0.00 -0.01 0.01 0.01 -0.04 0.02 23 1 -0.02 0.00 -0.01 0.00 0.03 -0.02 -0.01 0.12 -0.08 24 1 -0.02 0.00 0.01 0.03 0.03 0.01 0.09 0.10 0.02 25 1 -0.03 0.00 0.00 -0.02 -0.01 -0.02 -0.11 -0.03 -0.05 26 1 -0.02 -0.05 0.03 -0.36 -0.31 0.10 -0.11 -0.12 0.05 27 1 -0.12 0.02 -0.03 -0.42 0.10 -0.14 -0.18 0.02 -0.05 28 1 0.41 0.01 -0.04 -0.13 0.01 -0.02 0.19 -0.04 0.00 29 8 -0.02 -0.01 0.00 -0.01 -0.02 0.00 0.06 0.07 0.01 30 1 0.03 0.07 0.01 0.03 0.03 0.00 -0.27 -0.43 -0.06 31 1 -0.13 -0.06 -0.01 0.02 0.01 0.00 0.07 0.00 0.00 32 1 -0.04 0.03 -0.02 0.01 -0.01 0.00 -0.07 0.06 0.04 33 1 -0.03 0.02 0.03 0.01 -0.01 0.00 -0.07 0.07 -0.02 61 62 63 A A A Frequencies -- 1345.5606 1428.6316 1433.9191 Red. masses -- 2.4672 1.9530 1.9466 Frc consts -- 2.6318 2.3485 2.3582 IR Inten -- 76.4031 51.2376 36.7152 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.01 0.04 -0.01 0.00 -0.03 0.01 0.00 2 8 0.03 -0.05 -0.01 -0.03 0.04 0.01 0.02 -0.03 0.00 3 6 0.04 0.11 0.02 -0.05 -0.14 -0.02 0.02 0.10 0.02 4 6 0.02 0.05 0.01 0.10 -0.06 -0.01 -0.06 -0.06 -0.01 5 6 0.06 -0.03 -0.01 0.02 0.00 0.00 0.07 -0.03 0.00 6 6 0.00 -0.02 0.00 -0.13 -0.06 -0.01 0.09 0.07 0.01 7 6 -0.05 -0.02 0.00 0.09 0.04 0.01 -0.09 -0.04 -0.01 8 6 -0.05 0.03 0.00 0.02 0.06 0.01 0.00 -0.03 -0.01 9 1 0.09 -0.47 -0.08 0.03 0.08 0.01 0.00 -0.06 -0.01 10 1 0.28 -0.12 -0.02 -0.02 0.08 0.01 0.01 -0.07 -0.01 11 1 0.14 0.12 0.02 0.20 0.29 0.04 -0.12 -0.15 -0.02 12 6 -0.01 0.02 0.00 -0.04 -0.03 0.00 -0.09 -0.08 -0.01 13 7 -0.03 -0.03 0.00 -0.04 0.05 0.01 -0.07 0.08 0.01 14 6 0.01 0.11 -0.06 0.02 0.00 0.00 0.04 0.01 -0.01 15 6 0.11 -0.03 0.04 0.00 -0.01 0.00 0.00 -0.01 0.01 16 6 -0.07 -0.06 0.02 0.01 0.01 -0.01 0.03 0.03 -0.01 17 6 -0.05 0.13 -0.09 -0.01 0.00 0.00 -0.02 0.00 0.00 18 6 0.07 -0.04 0.04 -0.02 -0.01 0.00 -0.04 -0.02 0.00 19 6 -0.06 -0.08 0.04 0.02 0.01 0.00 0.05 0.02 0.00 20 1 0.12 0.07 -0.02 -0.04 -0.05 0.02 -0.08 -0.10 0.04 21 1 0.06 -0.04 0.03 0.00 -0.01 0.01 0.02 -0.04 0.03 22 6 0.01 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.10 -0.07 0.01 0.01 0.00 0.02 0.03 0.00 24 1 0.09 0.09 0.02 0.01 0.00 0.00 0.02 0.02 0.00 25 1 -0.08 -0.02 -0.04 0.01 0.00 0.00 0.02 -0.01 -0.01 26 1 -0.09 -0.08 0.03 -0.05 -0.04 0.01 -0.12 -0.10 0.03 27 1 -0.13 0.02 -0.03 -0.02 0.00 0.00 -0.03 -0.01 -0.01 28 1 -0.09 0.03 0.03 0.53 -0.14 -0.03 0.85 -0.26 -0.05 29 8 -0.06 -0.05 -0.01 -0.04 0.01 0.00 0.01 0.03 0.00 30 1 0.31 0.51 0.07 0.32 0.56 0.08 -0.06 -0.08 -0.01 31 1 -0.10 0.00 0.00 -0.07 -0.06 -0.01 0.03 0.03 0.01 32 1 0.08 -0.07 -0.05 -0.14 0.05 -0.01 0.09 -0.04 -0.01 33 1 0.08 -0.08 0.02 -0.13 0.04 0.02 0.09 -0.04 -0.01 64 65 66 A A A Frequencies -- 1439.9213 1470.8399 1503.0294 Red. masses -- 1.2791 2.7701 1.2352 Frc consts -- 1.5625 3.5308 1.6441 IR Inten -- 0.7959 0.8801 38.0054 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 0.10 0.01 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.02 0.00 4 6 0.00 0.00 0.00 0.00 -0.02 0.00 -0.03 -0.03 0.00 5 6 0.00 0.00 0.00 0.02 0.00 0.00 0.01 0.03 0.01 6 6 0.00 0.00 0.00 0.01 0.02 0.00 0.02 0.00 0.00 7 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.03 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.05 0.01 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.18 -0.03 10 1 0.00 0.00 0.00 -0.03 0.00 0.00 0.07 -0.06 -0.01 11 1 0.00 0.00 0.00 -0.03 -0.03 0.00 -0.03 -0.06 -0.01 12 6 0.00 0.00 0.00 -0.04 -0.02 0.00 -0.01 -0.01 0.00 13 7 0.00 0.00 0.00 -0.01 0.04 -0.01 0.01 0.00 0.00 14 6 0.00 0.00 0.00 0.04 -0.11 0.06 0.00 0.00 0.00 15 6 0.00 0.01 0.00 0.16 0.07 0.00 0.00 0.00 0.00 16 6 -0.01 -0.01 0.00 -0.16 -0.01 -0.03 0.00 0.00 0.00 17 6 -0.03 -0.01 0.00 0.02 -0.12 0.08 0.00 0.00 0.00 18 6 -0.01 0.00 0.00 0.15 0.07 -0.01 0.00 0.00 0.00 19 6 0.01 0.00 0.01 -0.16 -0.02 -0.02 0.00 0.00 0.00 20 1 0.03 0.01 0.00 0.15 0.28 -0.13 0.01 0.00 0.00 21 1 0.06 -0.01 0.02 -0.33 0.17 -0.17 0.00 0.00 0.00 22 6 0.15 0.03 0.00 -0.01 0.06 -0.04 0.00 0.00 0.00 23 1 -0.48 -0.27 -0.23 0.06 -0.30 0.23 0.00 -0.01 0.01 24 1 -0.48 -0.13 0.24 0.06 -0.17 -0.12 0.00 0.00 0.00 25 1 -0.54 0.10 0.03 -0.06 0.07 0.16 0.00 0.00 0.00 26 1 0.03 0.02 -0.01 0.16 0.30 -0.14 0.00 0.00 0.00 27 1 0.04 0.00 0.01 -0.29 0.17 -0.16 0.00 0.00 0.00 28 1 0.02 -0.01 0.00 0.23 -0.06 -0.05 -0.03 0.00 0.00 29 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 30 1 0.00 0.00 0.00 0.02 0.04 0.01 -0.07 -0.11 -0.02 31 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.52 -0.31 -0.02 32 1 0.00 0.00 0.00 0.02 -0.01 0.00 -0.52 0.10 -0.12 33 1 0.00 0.00 0.00 0.02 -0.01 0.00 -0.48 0.03 0.16 67 68 69 A A A Frequencies -- 1518.2121 1524.6431 1526.8420 Red. masses -- 1.0485 1.0464 1.1165 Frc consts -- 1.4239 1.4331 1.5336 IR Inten -- 5.9093 7.9319 7.2791 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.01 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 -0.01 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 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 -0.03 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 16 6 0.01 0.01 0.00 0.00 0.00 0.00 0.03 0.01 0.00 17 6 0.01 -0.01 -0.02 0.00 0.00 0.00 -0.01 0.02 -0.01 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.01 20 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.03 0.02 21 1 -0.02 0.00 0.00 0.00 0.00 0.00 0.10 -0.03 0.05 22 6 -0.01 -0.03 -0.05 0.00 0.00 0.00 -0.01 0.04 -0.02 23 1 -0.25 -0.26 -0.05 0.00 0.00 0.00 0.17 -0.50 0.43 24 1 0.12 0.60 0.09 0.00 0.00 0.00 0.36 -0.29 -0.28 25 1 0.15 0.04 0.68 0.00 0.00 0.00 -0.41 0.09 0.20 26 1 -0.03 -0.02 0.01 0.00 0.00 0.00 -0.05 -0.06 0.02 27 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 -0.03 0.02 28 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.01 29 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 31 1 0.00 0.00 0.00 0.00 0.12 -0.71 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.32 -0.35 -0.17 0.01 0.00 0.01 33 1 0.00 0.00 0.00 -0.37 0.29 0.02 0.01 0.01 0.00 70 71 72 A A A Frequencies -- 1539.7844 1548.0169 1561.4147 Red. masses -- 1.2611 2.1846 3.7226 Frc consts -- 1.7616 3.0844 5.3472 IR Inten -- 55.5822 18.3450 193.1053 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.00 0.00 -0.03 0.00 0.03 0.01 0.00 2 8 -0.01 0.01 0.00 0.01 -0.04 -0.01 0.08 -0.03 -0.01 3 6 0.03 0.02 0.00 0.02 0.11 0.02 -0.21 0.10 0.02 4 6 0.02 -0.05 -0.01 0.07 -0.05 -0.01 0.07 0.25 0.04 5 6 -0.06 -0.02 0.00 -0.11 -0.10 -0.02 0.07 -0.19 -0.03 6 6 0.00 0.05 0.01 0.00 0.12 0.02 -0.05 0.04 0.01 7 6 0.07 -0.03 -0.01 0.17 -0.08 -0.01 0.05 0.05 0.01 8 6 -0.04 0.01 0.00 -0.09 -0.01 0.00 0.04 -0.16 -0.03 9 1 -0.04 -0.01 0.00 -0.12 0.01 0.00 -0.15 0.46 0.08 10 1 -0.19 0.03 0.00 -0.46 0.09 0.01 -0.16 0.12 0.02 11 1 -0.13 -0.08 -0.01 -0.30 -0.16 -0.02 0.05 0.15 0.02 12 6 0.01 0.01 0.00 0.04 0.03 0.00 0.04 0.01 0.00 13 7 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.03 0.02 0.00 14 6 0.01 0.00 0.00 0.02 0.01 0.00 -0.06 -0.01 0.00 15 6 -0.01 0.00 0.00 -0.03 0.01 -0.01 0.06 -0.02 0.03 16 6 0.00 -0.01 0.00 0.00 -0.01 0.01 0.02 0.04 -0.02 17 6 0.01 0.01 0.00 0.02 0.01 0.00 -0.07 -0.01 -0.01 18 6 -0.01 0.00 0.00 -0.01 0.01 -0.01 0.04 -0.03 0.03 19 6 -0.01 -0.01 0.00 -0.01 -0.02 0.01 0.04 0.05 -0.02 20 1 0.02 0.02 -0.01 0.04 0.03 -0.01 -0.16 -0.11 0.04 21 1 0.03 0.00 0.01 0.06 0.00 0.01 -0.18 0.00 -0.04 22 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 0.00 23 1 0.00 -0.01 0.01 0.00 -0.01 0.01 0.01 -0.01 0.01 24 1 0.01 0.00 -0.01 0.01 0.00 -0.01 0.02 -0.01 0.00 25 1 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.01 0.01 0.00 26 1 0.03 0.01 0.00 0.05 0.02 0.00 -0.14 -0.10 0.03 27 1 0.04 -0.01 0.01 0.07 -0.01 0.02 -0.17 0.02 -0.05 28 1 0.01 0.01 0.00 0.06 0.02 0.01 0.09 0.00 -0.01 29 8 -0.01 0.01 0.00 -0.03 0.00 0.00 -0.02 -0.08 -0.01 30 1 0.04 0.09 0.01 0.11 0.21 0.03 -0.06 -0.14 -0.02 31 1 0.26 0.16 0.09 -0.28 -0.15 -0.06 -0.11 -0.08 -0.01 32 1 -0.18 -0.40 -0.43 0.08 0.29 0.28 -0.29 -0.10 -0.20 33 1 -0.11 -0.57 0.29 0.04 0.40 -0.18 -0.28 -0.16 0.16 73 74 75 A A A Frequencies -- 1574.7523 1664.9653 1694.3949 Red. masses -- 3.1514 6.6423 7.5325 Frc consts -- 4.6045 10.8488 12.7415 IR Inten -- 55.7900 2.0126 57.1526 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 2 8 0.03 -0.01 0.00 0.00 0.00 0.00 0.02 -0.05 -0.01 3 6 -0.09 0.02 0.00 0.00 0.01 0.00 0.04 0.36 0.06 4 6 0.02 0.09 0.01 0.00 0.00 0.00 0.11 -0.26 -0.04 5 6 0.06 -0.04 -0.01 0.00 0.00 0.00 -0.04 0.30 0.05 6 6 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.12 -0.20 -0.03 7 6 -0.04 0.03 0.01 0.01 0.00 0.00 0.00 0.14 0.02 8 6 0.04 -0.06 -0.01 0.00 -0.01 0.00 0.04 -0.38 -0.06 9 1 -0.02 0.16 0.03 -0.01 0.01 0.00 -0.22 0.45 0.08 10 1 0.06 0.01 0.00 -0.01 0.01 0.00 0.01 0.16 0.03 11 1 0.07 0.07 0.01 0.01 0.01 0.00 0.20 0.13 0.02 12 6 -0.04 0.00 0.00 0.02 0.01 0.00 -0.11 0.04 0.01 13 7 -0.06 0.00 0.00 0.00 -0.03 0.01 0.11 -0.06 -0.01 14 6 0.20 0.05 0.01 -0.06 0.31 -0.19 -0.05 -0.02 0.00 15 6 -0.13 0.06 -0.06 0.10 -0.16 0.11 0.03 0.00 0.01 16 6 -0.06 -0.10 0.05 0.09 0.23 -0.12 -0.03 -0.02 0.00 17 6 0.17 0.04 0.01 0.05 -0.32 0.20 0.03 0.01 0.00 18 6 -0.11 0.07 -0.06 -0.09 0.15 -0.11 -0.04 0.00 -0.01 19 6 -0.09 -0.12 0.05 -0.09 -0.22 0.11 0.04 0.02 0.00 20 1 0.36 0.24 -0.09 0.29 0.09 -0.01 -0.02 -0.03 0.02 21 1 0.41 -0.01 0.09 0.21 0.11 -0.02 0.04 -0.01 0.02 22 6 -0.05 -0.01 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 23 1 -0.03 0.01 -0.01 -0.04 0.12 -0.10 -0.01 0.00 0.00 24 1 -0.03 0.02 0.00 -0.22 0.00 0.09 0.00 0.00 0.00 25 1 0.01 -0.02 0.01 0.25 -0.01 -0.06 0.00 0.00 0.00 26 1 0.34 0.23 -0.06 -0.32 -0.12 0.00 0.03 0.03 -0.01 27 1 0.41 -0.04 0.10 -0.23 -0.11 0.02 -0.04 0.02 -0.02 28 1 0.13 -0.04 0.02 -0.04 0.01 0.06 -0.03 0.03 -0.01 29 8 0.00 -0.03 0.00 0.00 0.00 0.00 -0.02 0.03 0.01 30 1 -0.02 -0.05 -0.01 0.00 0.00 0.00 0.08 0.15 0.02 31 1 -0.03 -0.02 0.00 0.00 0.00 0.00 -0.11 -0.06 -0.01 32 1 -0.08 -0.02 -0.05 0.00 0.00 0.00 -0.07 0.01 -0.03 33 1 -0.08 -0.04 0.04 0.00 0.00 0.00 -0.06 -0.01 0.04 76 77 78 A A A Frequencies -- 1706.2965 1716.9255 1757.2019 Red. masses -- 6.5448 6.6410 8.2278 Frc consts -- 11.2267 11.5342 14.9684 IR Inten -- 12.1598 15.5918 156.8660 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 2 8 0.01 0.00 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 3 6 -0.06 0.03 0.01 -0.23 -0.09 -0.01 0.02 0.06 0.01 4 6 0.11 -0.06 -0.01 0.36 -0.07 -0.01 0.01 -0.05 -0.01 5 6 -0.08 0.07 0.01 -0.25 0.01 0.00 -0.09 0.11 0.02 6 6 0.06 0.00 0.00 0.28 0.14 0.02 -0.01 -0.06 -0.01 7 6 -0.09 0.03 0.00 -0.31 0.01 0.00 0.00 0.03 0.00 8 6 0.04 -0.06 -0.01 0.13 0.00 0.00 0.00 -0.05 -0.01 9 1 0.01 0.08 0.01 0.13 0.06 0.01 -0.03 0.05 0.01 10 1 0.09 -0.02 0.00 0.25 -0.16 -0.02 0.05 0.01 0.00 11 1 -0.01 -0.09 -0.01 -0.16 -0.34 -0.05 0.04 -0.03 -0.01 12 6 0.07 -0.05 -0.01 0.00 0.05 0.01 0.49 -0.33 -0.05 13 7 -0.06 0.04 0.01 0.06 -0.04 -0.01 -0.37 0.25 0.04 14 6 0.18 0.01 0.03 -0.08 0.00 -0.01 0.01 0.01 -0.01 15 6 -0.30 0.00 -0.06 0.08 0.00 0.02 0.10 0.00 0.02 16 6 0.26 0.13 -0.02 -0.07 -0.03 0.00 -0.08 -0.04 0.01 17 6 -0.23 -0.02 -0.03 0.06 0.00 0.01 0.05 0.01 0.01 18 6 0.32 -0.01 0.08 -0.08 0.00 -0.02 -0.08 0.00 -0.02 19 6 -0.24 -0.10 0.01 0.07 0.03 0.00 0.06 0.03 0.00 20 1 0.11 0.21 -0.12 -0.04 -0.06 0.04 -0.01 -0.07 -0.01 21 1 -0.34 0.10 -0.14 0.08 -0.03 0.03 0.07 -0.03 0.03 22 6 0.04 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 23 1 0.05 0.00 0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 24 1 0.05 -0.03 -0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 25 1 -0.03 0.01 -0.02 0.01 0.00 0.01 0.01 0.00 0.00 26 1 -0.18 -0.27 0.12 0.04 0.06 -0.03 0.04 0.07 -0.03 27 1 0.26 -0.12 0.12 -0.08 0.03 -0.03 -0.08 0.04 -0.05 28 1 -0.10 -0.02 0.01 -0.05 0.07 0.00 -0.56 -0.15 0.01 29 8 -0.02 0.00 0.00 -0.05 -0.01 0.00 0.00 0.00 0.00 30 1 0.08 0.13 0.02 0.22 0.38 0.06 0.01 0.01 0.00 31 1 -0.01 -0.01 0.00 0.02 -0.01 0.00 -0.01 -0.01 0.00 32 1 -0.02 0.00 -0.01 -0.03 0.00 -0.01 0.00 0.00 0.00 33 1 -0.02 0.00 0.01 -0.03 0.00 0.01 0.00 0.00 0.00 79 80 81 A A A Frequencies -- 3069.8585 3076.7489 3127.5663 Red. masses -- 1.0335 1.0371 1.0879 Frc consts -- 5.7385 5.7846 6.2700 IR Inten -- 48.6097 33.7112 21.8137 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 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 0.00 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.08 -0.01 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 0.02 21 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.05 0.00 -0.01 0.00 0.00 0.00 23 1 0.00 0.00 0.00 -0.34 0.31 0.50 0.00 0.00 0.00 24 1 0.00 0.00 0.00 -0.22 0.14 -0.48 0.00 0.00 0.00 25 1 0.00 0.00 0.00 -0.04 -0.49 0.05 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.19 0.96 0.16 29 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.16 -0.30 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.16 0.42 -0.50 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.17 0.24 0.59 0.00 0.00 0.00 0.00 0.00 0.00 82 83 84 A A A Frequencies -- 3139.3558 3142.8993 3164.5112 Red. masses -- 1.1070 1.1007 1.1028 Frc consts -- 6.4282 6.4057 6.5070 IR Inten -- 29.8436 15.1077 12.2749 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.09 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 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 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 -0.01 -0.02 0.01 22 6 0.00 0.00 0.00 -0.01 0.04 0.08 0.02 -0.08 0.04 23 1 0.00 0.00 0.00 0.37 -0.32 -0.52 -0.06 0.04 0.10 24 1 0.00 0.00 0.00 -0.26 0.18 -0.52 -0.24 0.14 -0.50 25 1 0.00 0.00 0.00 -0.03 -0.32 0.05 0.08 0.80 -0.08 26 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.02 -0.01 0.01 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.16 -0.45 0.50 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.18 0.28 0.63 0.00 0.00 0.00 0.00 0.00 0.00 85 86 87 A A A Frequencies -- 3196.2073 3196.4724 3200.4448 Red. masses -- 1.0899 1.0885 1.1022 Frc consts -- 6.5601 6.5528 6.6517 IR Inten -- 15.3343 17.1504 18.4147 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 -0.03 0.09 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.01 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 7 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 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.05 0.05 -0.04 -0.01 0.01 -0.01 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 0.01 0.02 -0.01 -0.02 -0.06 0.03 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.02 0.02 -0.02 0.00 0.00 0.00 20 1 -0.03 0.02 -0.02 0.26 -0.22 0.20 0.00 0.00 0.00 21 1 -0.06 -0.18 0.10 0.26 0.75 -0.40 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 -0.02 0.00 0.01 0.02 0.00 0.00 0.00 0.00 26 1 0.62 -0.55 0.46 0.13 -0.12 0.10 0.00 0.00 0.00 27 1 0.06 0.18 -0.09 0.02 0.06 -0.03 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 29 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.43 -0.83 -0.14 32 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.14 0.18 33 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.07 -0.20 88 89 90 A A A Frequencies -- 3217.4709 3224.7005 3232.6945 Red. masses -- 1.0943 1.0888 1.0939 Frc consts -- 6.6746 6.6709 6.7356 IR Inten -- 5.7493 6.1323 4.5330 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 -0.01 0.01 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.02 -0.08 -0.01 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.27 -0.08 -0.01 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.24 0.89 0.15 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.14 -0.14 -0.02 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 7 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 -0.03 -0.07 0.04 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.01 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.05 0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.60 -0.51 0.47 0.00 0.00 0.00 0.01 -0.01 0.01 21 1 -0.12 -0.33 0.18 0.00 0.00 0.00 -0.01 -0.03 0.02 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.02 0.02 -0.02 0.00 0.00 0.00 -0.15 0.12 -0.10 27 1 -0.01 -0.04 0.02 0.00 0.00 0.00 0.30 0.83 -0.41 28 1 -0.01 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 91 92 93 A A A Frequencies -- 3248.9377 3258.5389 3765.4787 Red. masses -- 1.0924 1.0940 1.0649 Frc consts -- 6.7938 6.8440 8.8962 IR Inten -- 4.7136 3.0334 160.5315 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 -0.01 0.01 0.00 -0.06 0.06 0.01 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 -0.08 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 9 1 0.91 0.25 0.04 -0.12 -0.03 0.00 0.00 0.00 0.00 10 1 0.06 0.24 0.04 -0.07 -0.23 -0.04 0.00 0.00 0.00 11 1 0.14 -0.13 -0.02 0.69 -0.65 -0.11 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 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 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.03 0.01 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.84 -0.54 -0.10 31 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 7 and mass 14.00307 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Molecular mass: 241.11028 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1254.706716 12109.508486 13117.220298 X 0.999993 0.003755 0.000674 Y -0.003747 0.999931 -0.011103 Z -0.000716 0.011101 0.999938 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06903 0.00715 0.00660 Rotational constants (GHZ): 1.43838 0.14904 0.13759 Zero-point vibrational energy 712508.7 (Joules/Mol) 170.29367 (Kcal/Mol) Warning -- explicit consideration of 26 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.05 41.82 65.68 86.47 94.31 (Kelvin) 159.05 213.57 269.71 278.22 333.17 348.05 376.75 423.52 468.62 489.29 534.36 557.05 611.48 674.19 700.23 710.98 750.19 770.78 799.69 839.41 859.79 919.97 942.63 1044.04 1059.55 1078.85 1149.39 1171.41 1217.28 1224.87 1234.92 1298.14 1320.00 1387.66 1402.70 1414.61 1429.82 1460.72 1491.07 1496.01 1545.46 1609.76 1641.47 1666.02 1716.40 1723.59 1729.21 1766.15 1803.48 1819.90 1859.65 1868.85 1892.72 1915.76 1932.03 1935.96 2055.48 2063.09 2071.72 2116.21 2162.52 2184.37 2193.62 2196.78 2215.40 2227.25 2246.52 2265.71 2395.51 2437.85 2454.98 2470.27 2528.22 4416.84 4426.75 4499.86 4516.83 4521.93 4553.02 4598.62 4599.01 4604.72 4629.22 4639.62 4651.12 4674.49 4688.30 5417.68 Zero-point correction= 0.271380 (Hartree/Particle) Thermal correction to Energy= 0.287790 Thermal correction to Enthalpy= 0.288735 Thermal correction to Gibbs Free Energy= 0.225488 Sum of electronic and zero-point Energies= -785.204320 Sum of electronic and thermal Energies= -785.187910 Sum of electronic and thermal Enthalpies= -785.186965 Sum of electronic and thermal Free Energies= -785.250212 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 180.591 62.373 133.113 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.341 Rotational 0.889 2.981 33.655 Vibrational 178.814 56.412 57.117 Vibration 1 0.593 1.984 5.978 Vibration 2 0.593 1.984 5.892 Vibration 3 0.595 1.979 4.997 Vibration 4 0.597 1.973 4.454 Vibration 5 0.597 1.971 4.283 Vibration 6 0.606 1.941 3.259 Vibration 7 0.618 1.904 2.692 Vibration 8 0.632 1.857 2.253 Vibration 9 0.635 1.849 2.195 Vibration 10 0.653 1.793 1.867 Vibration 11 0.658 1.776 1.789 Vibration 12 0.669 1.743 1.649 Vibration 13 0.689 1.684 1.449 Vibration 14 0.710 1.624 1.281 Vibration 15 0.720 1.595 1.212 Vibration 16 0.743 1.531 1.074 Vibration 17 0.756 1.498 1.011 Vibration 18 0.787 1.416 0.875 Vibration 19 0.826 1.320 0.742 Vibration 20 0.843 1.280 0.692 Vibration 21 0.850 1.263 0.673 Vibration 22 0.876 1.203 0.607 Vibration 23 0.891 1.171 0.575 Vibration 24 0.911 1.127 0.532 Vibration 25 0.940 1.067 0.479 Vibration 26 0.956 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.191771-103 -103.717217 -238.817718 Total V=0 0.128457D+22 21.108758 48.604712 Vib (Bot) 0.257871-118 -118.588598 -273.060337 Vib (Bot) 1 0.743899D+01 0.871514 2.006735 Vib (Bot) 2 0.712351D+01 0.852694 1.963401 Vib (Bot) 3 0.453023D+01 0.656120 1.510773 Vib (Bot) 4 0.343590D+01 0.536040 1.234279 Vib (Bot) 5 0.314808D+01 0.498045 1.146792 Vib (Bot) 6 0.185250D+01 0.267758 0.616537 Vib (Bot) 7 0.136660D+01 0.135641 0.312325 Vib (Bot) 8 0.106862D+01 0.028822 0.066364 Vib (Bot) 9 0.103371D+01 0.014398 0.033153 Vib (Bot) 10 0.849980D+00 -0.070591 -0.162542 Vib (Bot) 11 0.809867D+00 -0.091586 -0.210885 Vib (Bot) 12 0.741082D+00 -0.130134 -0.299644 Vib (Bot) 13 0.648093D+00 -0.188362 -0.433721 Vib (Bot) 14 0.575165D+00 -0.240208 -0.553099 Vib (Bot) 15 0.545990D+00 -0.262815 -0.605154 Vib (Bot) 16 0.489728D+00 -0.310045 -0.713905 Vib (Bot) 17 0.464634D+00 -0.332889 -0.766504 Vib (Bot) 18 0.411568D+00 -0.385559 -0.887781 Vib (Bot) 19 0.360393D+00 -0.443223 -1.020560 Vib (Bot) 20 0.341668D+00 -0.466396 -1.073917 Vib (Bot) 21 0.334316D+00 -0.475843 -1.095668 Vib (Bot) 22 0.309171D+00 -0.509802 -1.173862 Vib (Bot) 23 0.296940D+00 -0.527331 -1.214224 Vib (Bot) 24 0.280770D+00 -0.551649 -1.270219 Vib (Bot) 25 0.260292D+00 -0.584540 -1.345953 Vib (Bot) 26 0.250492D+00 -0.601206 -1.384329 Vib (V=0) 0.172734D+07 6.237378 14.362093 Vib (V=0) 1 0.795577D+01 0.900682 2.073898 Vib (V=0) 2 0.764104D+01 0.883152 2.033533 Vib (V=0) 3 0.505774D+01 0.703957 1.620920 Vib (V=0) 4 0.397209D+01 0.599019 1.379292 Vib (V=0) 5 0.368754D+01 0.566736 1.304958 Vib (V=0) 6 0.241879D+01 0.383598 0.883268 Vib (V=0) 7 0.195519D+01 0.291190 0.670490 Vib (V=0) 8 0.167981D+01 0.225259 0.518678 Vib (V=0) 9 0.164828D+01 0.217032 0.499734 Vib (V=0) 10 0.148614D+01 0.172059 0.396180 Vib (V=0) 11 0.145178D+01 0.161901 0.372790 Vib (V=0) 12 0.139398D+01 0.144257 0.332164 Vib (V=0) 13 0.131855D+01 0.120097 0.276533 Vib (V=0) 14 0.126211D+01 0.101098 0.232786 Vib (V=0) 15 0.124034D+01 0.093541 0.215387 Vib (V=0) 16 0.119988D+01 0.079138 0.182222 Vib (V=0) 17 0.118256D+01 0.072822 0.167680 Vib (V=0) 18 0.114760D+01 0.059791 0.137674 Vib (V=0) 19 0.111635D+01 0.047799 0.110061 Vib (V=0) 20 0.110559D+01 0.043593 0.100377 Vib (V=0) 21 0.110147D+01 0.041973 0.096647 Vib (V=0) 22 0.108787D+01 0.036575 0.084218 Vib (V=0) 23 0.108153D+01 0.034037 0.078374 Vib (V=0) 24 0.107344D+01 0.030777 0.070867 Vib (V=0) 25 0.106369D+01 0.026817 0.061748 Vib (V=0) 26 0.105924D+01 0.024993 0.057549 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.147156D+09 8.167779 18.807006 Rotational 0.505361D+07 6.703602 15.435613 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004295 -0.000014631 -0.000000856 2 8 -0.000002107 0.000007712 0.000003074 3 6 -0.000002300 -0.000011303 0.000001107 4 6 0.000000935 -0.000006809 0.000000660 5 6 0.000000608 -0.000001001 0.000000172 6 6 -0.000000841 0.000006529 -0.000000414 7 6 -0.000001349 0.000006023 -0.000000467 8 6 0.000000304 0.000004964 0.000000167 9 1 -0.000002090 0.000002660 0.000000585 10 1 -0.000001466 0.000009828 -0.000001212 11 1 -0.000000455 0.000008687 -0.000001248 12 6 -0.000000477 0.000001193 -0.000002032 13 7 0.000002745 0.000005940 -0.000003405 14 6 0.000003067 0.000008162 0.000003693 15 6 -0.000004000 0.000002237 -0.000005751 16 6 -0.000005383 0.000000276 0.000003362 17 6 0.000014822 0.000010744 -0.000000059 18 6 -0.000000137 -0.000007505 -0.000007007 19 6 0.000000922 -0.000004575 0.000008875 20 1 0.000006598 -0.000003971 0.000000176 21 1 0.000008301 -0.000003113 0.000001286 22 6 -0.000002573 0.000000188 -0.000002645 23 1 0.000009269 0.000000988 -0.000000818 24 1 0.000000888 0.000004157 0.000002997 25 1 0.000001763 -0.000003837 -0.000000873 26 1 -0.000002795 0.000008377 -0.000000910 27 1 -0.000004445 0.000008155 -0.000002361 28 1 0.000000526 -0.000001680 -0.000001004 29 8 -0.000002305 -0.000008158 -0.000000756 30 1 -0.000004369 -0.000010429 0.000001997 31 1 -0.000003233 -0.000011051 0.000001775 32 1 -0.000009010 -0.000003766 0.000000432 33 1 0.000002884 -0.000004991 0.000001460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014822 RMS 0.000005028 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007372 RMS 0.000002310 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 --- 0.00023 0.00194 0.00433 0.00940 0.01155 Eigenvalues --- 0.01407 0.01540 0.01592 0.01680 0.01786 Eigenvalues --- 0.01856 0.02069 0.02085 0.02128 0.02340 Eigenvalues --- 0.02346 0.02500 0.02577 0.02611 0.02664 Eigenvalues --- 0.02753 0.02816 0.02851 0.03232 0.04086 Eigenvalues --- 0.04744 0.05905 0.06087 0.09057 0.09119 Eigenvalues --- 0.10968 0.10997 0.11309 0.11741 0.11788 Eigenvalues --- 0.12231 0.12446 0.12784 0.13926 0.13946 Eigenvalues --- 0.13970 0.14905 0.17578 0.18241 0.18559 Eigenvalues --- 0.18834 0.18871 0.18999 0.19179 0.19277 Eigenvalues --- 0.19596 0.19949 0.20787 0.21249 0.22777 Eigenvalues --- 0.23203 0.23913 0.24360 0.30210 0.30860 Eigenvalues --- 0.32892 0.34118 0.34299 0.34367 0.34584 Eigenvalues --- 0.34811 0.34982 0.35420 0.35890 0.36002 Eigenvalues --- 0.36213 0.36292 0.36476 0.36773 0.36848 Eigenvalues --- 0.37628 0.37801 0.40001 0.40731 0.43030 Eigenvalues --- 0.43543 0.44237 0.46999 0.47423 0.48777 Eigenvalues --- 0.49877 0.49927 0.50942 0.52535 0.53367 Eigenvalues --- 0.53777 0.56510 0.76441 Angle between quadratic step and forces= 66.88 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00138927 RMS(Int)= 0.00000121 Iteration 2 RMS(Cart)= 0.00000239 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66744 0.00000 0.00000 0.00001 0.00001 2.66745 R2 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R3 2.07181 0.00000 0.00000 0.00000 0.00000 2.07181 R4 2.07173 0.00000 0.00000 0.00001 0.00001 2.07174 R5 2.58682 0.00000 0.00000 -0.00001 -0.00001 2.58681 R6 2.65974 0.00000 0.00000 0.00000 0.00000 2.65974 R7 2.61569 0.00000 0.00000 0.00000 0.00000 2.61569 R8 2.63318 0.00000 0.00000 0.00000 0.00000 2.63318 R9 2.56255 0.00000 0.00000 0.00000 0.00000 2.56255 R10 2.65484 0.00000 0.00000 0.00000 0.00000 2.65484 R11 2.77634 0.00000 0.00000 -0.00001 -0.00001 2.77634 R12 2.60953 0.00000 0.00000 0.00000 0.00000 2.60953 R13 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R14 2.65097 0.00000 0.00000 0.00000 0.00000 2.65097 R15 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R16 2.04904 0.00000 0.00000 0.00000 0.00000 2.04904 R17 2.41066 0.00000 0.00000 0.00000 0.00000 2.41066 R18 2.07175 0.00000 0.00000 0.00000 0.00000 2.07174 R19 2.66204 0.00001 0.00000 0.00001 0.00001 2.66205 R20 2.64310 -0.00001 0.00000 -0.00002 -0.00002 2.64308 R21 2.64364 0.00001 0.00000 0.00002 0.00002 2.64366 R22 2.62199 0.00000 0.00000 0.00001 0.00001 2.62200 R23 2.05138 0.00000 0.00000 0.00000 0.00000 2.05138 R24 2.64269 -0.00001 0.00000 -0.00002 -0.00002 2.64268 R25 2.05515 0.00000 0.00000 0.00000 0.00000 2.05515 R26 2.63718 0.00001 0.00000 0.00002 0.00002 2.63720 R27 2.84878 0.00000 0.00000 0.00000 0.00000 2.84878 R28 2.62829 0.00000 0.00000 -0.00002 -0.00002 2.62827 R29 2.05526 0.00000 0.00000 0.00000 0.00000 2.05526 R30 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R31 2.07117 0.00000 0.00000 0.00001 0.00001 2.07118 R32 2.06715 0.00000 0.00000 0.00001 0.00001 2.06716 R33 2.06654 0.00000 0.00000 0.00000 0.00000 2.06655 R34 1.83575 0.00000 0.00000 0.00000 0.00000 1.83575 A1 1.85598 0.00000 0.00000 -0.00001 -0.00001 1.85597 A2 1.93559 0.00000 0.00000 0.00005 0.00005 1.93564 A3 1.93616 0.00000 0.00000 -0.00007 -0.00007 1.93609 A4 1.91371 0.00000 0.00000 -0.00006 -0.00006 1.91365 A5 1.91301 0.00000 0.00000 0.00008 0.00008 1.91310 A6 1.90873 0.00000 0.00000 0.00001 0.00001 1.90874 A7 2.04443 0.00001 0.00000 0.00002 0.00002 2.04445 A8 1.97844 0.00000 0.00000 -0.00002 -0.00002 1.97842 A9 2.20299 0.00000 0.00000 0.00002 0.00002 2.20301 A10 2.10175 0.00000 0.00000 0.00000 0.00000 2.10175 A11 2.09675 0.00000 0.00000 0.00000 0.00000 2.09675 A12 2.08367 0.00000 0.00000 0.00000 0.00000 2.08367 A13 2.10276 0.00000 0.00000 0.00000 0.00000 2.10276 A14 2.07681 0.00000 0.00000 0.00000 0.00000 2.07681 A15 2.08593 0.00000 0.00000 -0.00001 -0.00001 2.08593 A16 2.12044 0.00000 0.00000 0.00001 0.00001 2.12044 A17 2.10589 0.00000 0.00000 0.00000 0.00000 2.10588 A18 2.05512 0.00000 0.00000 0.00000 0.00000 2.05513 A19 2.12218 0.00000 0.00000 0.00000 0.00000 2.12217 A20 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A21 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A22 2.08146 0.00000 0.00000 0.00000 0.00000 2.08147 A23 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A24 2.10531 0.00000 0.00000 0.00000 0.00000 2.10532 A25 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A26 2.11762 0.00000 0.00000 0.00001 0.00001 2.11763 A27 2.03167 0.00000 0.00000 -0.00001 -0.00001 2.03166 A28 2.13378 0.00000 0.00000 0.00000 0.00000 2.13378 A29 2.07008 0.00001 0.00000 0.00000 0.00000 2.07008 A30 2.05672 -0.00001 0.00000 0.00001 0.00001 2.05673 A31 2.15247 0.00001 0.00000 -0.00001 -0.00001 2.15245 A32 2.07349 0.00000 0.00000 0.00001 0.00001 2.07349 A33 2.10196 0.00000 0.00000 0.00000 0.00000 2.10196 A34 2.06538 0.00000 0.00000 -0.00001 -0.00001 2.06536 A35 2.11572 0.00000 0.00000 0.00001 0.00001 2.11573 A36 2.11492 0.00000 0.00000 -0.00001 -0.00001 2.11492 A37 2.08590 0.00000 0.00000 0.00000 0.00000 2.08590 A38 2.08232 0.00000 0.00000 0.00001 0.00001 2.08232 A39 2.05994 0.00000 0.00000 0.00001 0.00001 2.05995 A40 2.10906 0.00001 0.00000 0.00004 0.00004 2.10910 A41 2.11368 -0.00001 0.00000 -0.00005 -0.00005 2.11364 A42 2.11747 0.00000 0.00000 0.00000 0.00000 2.11747 A43 2.08230 0.00000 0.00000 -0.00002 -0.00002 2.08227 A44 2.08339 0.00000 0.00000 0.00002 0.00002 2.08341 A45 2.09797 0.00000 0.00000 -0.00001 -0.00001 2.09796 A46 2.08765 0.00000 0.00000 -0.00001 -0.00001 2.08765 A47 2.09716 0.00000 0.00000 0.00001 0.00001 2.09718 A48 1.93874 0.00000 0.00000 -0.00002 -0.00002 1.93872 A49 1.94112 0.00000 0.00000 0.00004 0.00004 1.94116 A50 1.94225 0.00000 0.00000 -0.00002 -0.00002 1.94223 A51 1.87457 0.00000 0.00000 -0.00001 -0.00001 1.87456 A52 1.87687 0.00000 0.00000 0.00001 0.00001 1.87689 A53 1.88739 0.00000 0.00000 0.00001 0.00001 1.88740 A54 1.87180 0.00000 0.00000 0.00002 0.00002 1.87182 D1 -3.13644 0.00000 0.00000 -0.00211 -0.00211 -3.13856 D2 -1.05696 0.00000 0.00000 -0.00216 -0.00216 -1.05913 D3 1.06779 0.00000 0.00000 -0.00217 -0.00217 1.06562 D4 3.12952 0.00001 0.00000 0.00298 0.00298 3.13249 D5 -0.01009 0.00001 0.00000 0.00303 0.00303 -0.00706 D6 -3.14011 0.00000 0.00000 0.00002 0.00002 -3.14009 D7 0.00004 0.00000 0.00000 0.00011 0.00011 0.00015 D8 -0.00038 0.00000 0.00000 -0.00003 -0.00003 -0.00041 D9 3.13977 0.00000 0.00000 0.00006 0.00006 3.13983 D10 3.14122 0.00000 0.00000 -0.00006 -0.00006 3.14116 D11 -0.00068 0.00000 0.00000 -0.00002 -0.00002 -0.00070 D12 0.00175 0.00000 0.00000 0.00000 0.00000 0.00174 D13 -3.14016 0.00000 0.00000 0.00004 0.00004 -3.14012 D14 -0.00180 0.00000 0.00000 0.00005 0.00005 -0.00175 D15 3.13499 0.00000 0.00000 0.00023 0.00023 3.13522 D16 3.14125 0.00000 0.00000 -0.00004 -0.00004 3.14121 D17 -0.00514 0.00000 0.00000 0.00014 0.00014 -0.00501 D18 -0.01002 0.00000 0.00000 0.00022 0.00022 -0.00980 D19 3.13013 0.00000 0.00000 0.00031 0.00031 3.13044 D20 0.00264 0.00000 0.00000 -0.00004 -0.00004 0.00260 D21 -3.14058 0.00000 0.00000 0.00002 0.00002 -3.14056 D22 -3.13405 0.00000 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File lengths (MBytes): RWF= 334 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 09 at Mon Apr 30 08:28:36 2018.