Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/385177/Gau-23275.inp" -scrdir="/scratch/webmo-13362/385177/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 23276. 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 23-Jun-2019 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------ C9H21ON (3S,5S)-5-amino-2-methyl-3-octanol ------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 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 7 B7 6 A6 5 D5 0 H 8 B8 7 A7 6 D6 0 H 8 B9 7 A8 6 D7 0 H 8 B10 7 A9 6 D8 0 C 7 B11 6 A10 5 D9 0 H 12 B12 7 A11 6 D10 0 H 12 B13 7 A12 6 D11 0 H 12 B14 7 A13 6 D12 0 H 7 B15 6 A14 5 D13 0 O 6 B16 5 A15 4 D14 0 H 17 B17 6 A16 5 D15 0 H 6 B18 5 A17 4 D16 0 H 5 B19 4 A18 3 D17 0 H 5 B20 4 A19 3 D18 0 H 4 B21 3 A20 2 D19 0 N 4 B22 3 A21 2 D20 0 H 23 B23 4 A22 3 D21 0 H 23 B24 4 A23 3 D22 0 H 3 B25 2 A24 1 D23 0 H 3 B26 2 A25 1 D24 0 H 2 B27 1 A26 3 D25 0 H 2 B28 1 A27 3 D26 0 H 1 B29 2 A28 3 D27 0 H 1 B30 2 A29 3 D28 0 H 1 B31 2 A30 3 D29 0 Variables: B1 1.53489 B2 1.53742 B3 1.54033 B4 1.54171 B5 1.54196 B6 1.54489 B7 1.53999 B8 1.11434 B9 1.11383 B10 1.11396 B11 1.53899 B12 1.11422 B13 1.11395 B14 1.11354 B15 1.11779 B16 1.4104 B17 0.94303 B18 1.11772 B19 1.11505 B20 1.11537 B21 1.11702 B22 1.44346 B23 1.02007 B24 1.01924 B25 1.11587 B26 1.116 B27 1.11617 B28 1.11556 B29 1.11478 B30 1.11447 B31 1.11443 A1 111.87878 A2 113.36046 A3 111.23629 A4 114.32493 A5 113.7202 A6 111.32031 A7 111.24777 A8 111.86058 A9 111.17572 A10 111.94987 A11 111.25877 A12 111.09925 A13 111.94112 A14 108.19065 A15 108.82573 A16 106.2268 A17 109.11989 A18 108.71628 A19 108.29079 A20 108.38041 A21 110.71623 A22 110.87045 A23 111.27575 A24 109.29678 A25 108.62339 A26 109.14325 A27 108.72914 A28 110.98249 A29 111.17952 A30 111.16446 D1 177.11894 D2 -174.40221 D3 -168.7037 D4 -163.33383 D5 179.92298 D6 179.84142 D7 -60.90459 D8 59.81578 D9 -57.31466 D10 -177.23043 D11 -57.14511 D12 63.80045 D13 61.62418 D14 -41.04788 D15 60.40636 D16 74.65699 D17 -47.19816 D18 69.06872 D19 -54.44294 D20 63.29017 D21 59.97187 D22 -57.25103 D23 -60.45862 D24 56.1025 D25 121.33585 D26 -121.76154 D27 -179.86033 D28 -60.0562 D29 60.31038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5349 estimate D2E/DX2 ! ! R2 R(1,30) 1.1148 estimate D2E/DX2 ! ! R3 R(1,31) 1.1145 estimate D2E/DX2 ! ! R4 R(1,32) 1.1144 estimate D2E/DX2 ! ! R5 R(2,3) 1.5374 estimate D2E/DX2 ! ! R6 R(2,28) 1.1162 estimate D2E/DX2 ! ! R7 R(2,29) 1.1156 estimate D2E/DX2 ! ! R8 R(3,4) 1.5403 estimate D2E/DX2 ! ! R9 R(3,26) 1.1159 estimate D2E/DX2 ! ! R10 R(3,27) 1.116 estimate D2E/DX2 ! ! R11 R(4,5) 1.5417 estimate D2E/DX2 ! ! R12 R(4,22) 1.117 estimate D2E/DX2 ! ! R13 R(4,23) 1.4435 estimate D2E/DX2 ! ! R14 R(5,6) 1.542 estimate D2E/DX2 ! ! R15 R(5,20) 1.1151 estimate D2E/DX2 ! ! R16 R(5,21) 1.1154 estimate D2E/DX2 ! ! R17 R(6,7) 1.5449 estimate D2E/DX2 ! ! R18 R(6,17) 1.4104 estimate D2E/DX2 ! ! R19 R(6,19) 1.1177 estimate D2E/DX2 ! ! R20 R(7,8) 1.54 estimate D2E/DX2 ! ! R21 R(7,12) 1.539 estimate D2E/DX2 ! ! R22 R(7,16) 1.1178 estimate D2E/DX2 ! ! R23 R(8,9) 1.1143 estimate D2E/DX2 ! ! R24 R(8,10) 1.1138 estimate D2E/DX2 ! ! R25 R(8,11) 1.114 estimate D2E/DX2 ! ! R26 R(12,13) 1.1142 estimate D2E/DX2 ! ! R27 R(12,14) 1.114 estimate D2E/DX2 ! ! R28 R(12,15) 1.1135 estimate D2E/DX2 ! ! R29 R(17,18) 0.943 estimate D2E/DX2 ! ! R30 R(23,24) 1.0201 estimate D2E/DX2 ! ! R31 R(23,25) 1.0192 estimate D2E/DX2 ! ! A1 A(2,1,30) 110.9825 estimate D2E/DX2 ! ! A2 A(2,1,31) 111.1795 estimate D2E/DX2 ! ! A3 A(2,1,32) 111.1645 estimate D2E/DX2 ! ! A4 A(30,1,31) 107.6594 estimate D2E/DX2 ! ! A5 A(30,1,32) 107.6873 estimate D2E/DX2 ! ! A6 A(31,1,32) 108.0077 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.8788 estimate D2E/DX2 ! ! A8 A(1,2,28) 109.1433 estimate D2E/DX2 ! ! A9 A(1,2,29) 108.7291 estimate D2E/DX2 ! ! A10 A(3,2,28) 109.494 estimate D2E/DX2 ! ! A11 A(3,2,29) 110.0568 estimate D2E/DX2 ! ! A12 A(28,2,29) 107.4289 estimate D2E/DX2 ! ! A13 A(2,3,4) 113.3605 estimate D2E/DX2 ! ! A14 A(2,3,26) 109.2968 estimate D2E/DX2 ! ! A15 A(2,3,27) 108.6234 estimate D2E/DX2 ! ! A16 A(4,3,26) 109.4827 estimate D2E/DX2 ! ! A17 A(4,3,27) 108.7628 estimate D2E/DX2 ! ! A18 A(26,3,27) 107.1216 estimate D2E/DX2 ! ! A19 A(3,4,5) 111.2363 estimate D2E/DX2 ! ! A20 A(3,4,22) 108.3804 estimate D2E/DX2 ! ! A21 A(3,4,23) 110.7162 estimate D2E/DX2 ! ! A22 A(5,4,22) 109.1178 estimate D2E/DX2 ! ! A23 A(5,4,23) 109.7448 estimate D2E/DX2 ! ! A24 A(22,4,23) 107.5488 estimate D2E/DX2 ! ! A25 A(4,5,6) 114.3249 estimate D2E/DX2 ! ! A26 A(4,5,20) 108.7163 estimate D2E/DX2 ! ! A27 A(4,5,21) 108.2908 estimate D2E/DX2 ! ! A28 A(6,5,20) 108.5923 estimate D2E/DX2 ! ! A29 A(6,5,21) 109.3972 estimate D2E/DX2 ! ! A30 A(20,5,21) 107.2936 estimate D2E/DX2 ! ! A31 A(5,6,7) 113.7202 estimate D2E/DX2 ! ! A32 A(5,6,17) 108.8257 estimate D2E/DX2 ! ! A33 A(5,6,19) 109.1199 estimate D2E/DX2 ! ! A34 A(7,6,17) 109.4541 estimate D2E/DX2 ! ! A35 A(7,6,19) 109.0713 estimate D2E/DX2 ! ! A36 A(17,6,19) 106.3909 estimate D2E/DX2 ! ! A37 A(6,7,8) 111.3203 estimate D2E/DX2 ! ! A38 A(6,7,12) 111.9499 estimate D2E/DX2 ! ! A39 A(6,7,16) 108.1907 estimate D2E/DX2 ! ! A40 A(8,7,12) 109.3703 estimate D2E/DX2 ! ! A41 A(8,7,16) 107.8214 estimate D2E/DX2 ! ! A42 A(12,7,16) 108.0399 estimate D2E/DX2 ! ! A43 A(7,8,9) 111.2478 estimate D2E/DX2 ! ! A44 A(7,8,10) 111.8606 estimate D2E/DX2 ! ! A45 A(7,8,11) 111.1757 estimate D2E/DX2 ! ! A46 A(9,8,10) 106.7246 estimate D2E/DX2 ! ! A47 A(9,8,11) 107.6963 estimate D2E/DX2 ! ! A48 A(10,8,11) 107.9145 estimate D2E/DX2 ! ! A49 A(7,12,13) 111.2588 estimate D2E/DX2 ! ! A50 A(7,12,14) 111.0992 estimate D2E/DX2 ! ! A51 A(7,12,15) 111.9411 estimate D2E/DX2 ! ! A52 A(13,12,14) 107.7782 estimate D2E/DX2 ! ! A53 A(13,12,15) 106.4517 estimate D2E/DX2 ! ! A54 A(14,12,15) 108.0888 estimate D2E/DX2 ! ! A55 A(6,17,18) 106.2268 estimate D2E/DX2 ! ! A56 A(4,23,24) 110.8704 estimate D2E/DX2 ! ! A57 A(4,23,25) 111.2758 estimate D2E/DX2 ! ! A58 A(24,23,25) 105.607 estimate D2E/DX2 ! ! D1 D(30,1,2,3) -179.8603 estimate D2E/DX2 ! ! D2 D(30,1,2,28) -58.5245 estimate D2E/DX2 ! ! D3 D(30,1,2,29) 58.3781 estimate D2E/DX2 ! ! D4 D(31,1,2,3) -60.0562 estimate D2E/DX2 ! ! D5 D(31,1,2,28) 61.2797 estimate D2E/DX2 ! ! D6 D(31,1,2,29) 178.1823 estimate D2E/DX2 ! ! D7 D(32,1,2,3) 60.3104 estimate D2E/DX2 ! ! D8 D(32,1,2,28) -178.3538 estimate D2E/DX2 ! ! D9 D(32,1,2,29) -61.4512 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 177.1189 estimate D2E/DX2 ! ! D11 D(1,2,3,26) -60.4586 estimate D2E/DX2 ! ! D12 D(1,2,3,27) 56.1025 estimate D2E/DX2 ! ! D13 D(28,2,3,4) 55.9858 estimate D2E/DX2 ! ! D14 D(28,2,3,26) 178.4083 estimate D2E/DX2 ! ! D15 D(28,2,3,27) -65.0306 estimate D2E/DX2 ! ! D16 D(29,2,3,4) -61.8859 estimate D2E/DX2 ! ! D17 D(29,2,3,26) 60.5366 estimate D2E/DX2 ! ! D18 D(29,2,3,27) 177.0977 estimate D2E/DX2 ! ! D19 D(2,3,4,5) -174.4022 estimate D2E/DX2 ! ! D20 D(2,3,4,22) -54.4429 estimate D2E/DX2 ! ! D21 D(2,3,4,23) 63.2902 estimate D2E/DX2 ! ! D22 D(26,3,4,5) 63.2786 estimate D2E/DX2 ! ! D23 D(26,3,4,22) -176.7621 estimate D2E/DX2 ! ! D24 D(26,3,4,23) -59.029 estimate D2E/DX2 ! ! D25 D(27,3,4,5) -53.4643 estimate D2E/DX2 ! ! D26 D(27,3,4,22) 66.4949 estimate D2E/DX2 ! ! D27 D(27,3,4,23) -175.7719 estimate D2E/DX2 ! ! D28 D(3,4,5,6) -168.7037 estimate D2E/DX2 ! ! D29 D(3,4,5,20) -47.1982 estimate D2E/DX2 ! ! D30 D(3,4,5,21) 69.0687 estimate D2E/DX2 ! ! D31 D(22,4,5,6) 71.7751 estimate D2E/DX2 ! ! D32 D(22,4,5,20) -166.7193 estimate D2E/DX2 ! ! D33 D(22,4,5,21) -50.4524 estimate D2E/DX2 ! ! D34 D(23,4,5,6) -45.836 estimate D2E/DX2 ! ! D35 D(23,4,5,20) 75.6695 estimate D2E/DX2 ! ! D36 D(23,4,5,21) -168.0636 estimate D2E/DX2 ! ! D37 D(3,4,23,24) 59.9719 estimate D2E/DX2 ! ! D38 D(3,4,23,25) -57.251 estimate D2E/DX2 ! ! D39 D(5,4,23,24) -63.2026 estimate D2E/DX2 ! ! D40 D(5,4,23,25) 179.5745 estimate D2E/DX2 ! ! D41 D(22,4,23,24) 178.2124 estimate D2E/DX2 ! ! D42 D(22,4,23,25) 60.9895 estimate D2E/DX2 ! ! D43 D(4,5,6,7) -163.3338 estimate D2E/DX2 ! ! D44 D(4,5,6,17) -41.0479 estimate D2E/DX2 ! ! D45 D(4,5,6,19) 74.657 estimate D2E/DX2 ! ! D46 D(20,5,6,7) 75.0924 estimate D2E/DX2 ! ! D47 D(20,5,6,17) -162.6216 estimate D2E/DX2 ! ! D48 D(20,5,6,19) -46.9167 estimate D2E/DX2 ! ! D49 D(21,5,6,7) -41.7123 estimate D2E/DX2 ! ! D50 D(21,5,6,17) 80.5736 estimate D2E/DX2 ! ! D51 D(21,5,6,19) -163.7215 estimate D2E/DX2 ! ! D52 D(5,6,7,8) 179.923 estimate D2E/DX2 ! ! D53 D(5,6,7,12) -57.3147 estimate D2E/DX2 ! ! D54 D(5,6,7,16) 61.6242 estimate D2E/DX2 ! ! D55 D(17,6,7,8) 57.9845 estimate D2E/DX2 ! ! D56 D(17,6,7,12) -179.2531 estimate D2E/DX2 ! ! D57 D(17,6,7,16) -60.3143 estimate D2E/DX2 ! ! D58 D(19,6,7,8) -58.0409 estimate D2E/DX2 ! ! D59 D(19,6,7,12) 64.7214 estimate D2E/DX2 ! ! D60 D(19,6,7,16) -176.3397 estimate D2E/DX2 ! ! D61 D(5,6,17,18) 60.4064 estimate D2E/DX2 ! ! D62 D(7,6,17,18) -174.7623 estimate D2E/DX2 ! ! D63 D(19,6,17,18) -57.0453 estimate D2E/DX2 ! ! D64 D(6,7,8,9) 179.8414 estimate D2E/DX2 ! ! D65 D(6,7,8,10) -60.9046 estimate D2E/DX2 ! ! D66 D(6,7,8,11) 59.8158 estimate D2E/DX2 ! ! D67 D(12,7,8,9) 55.6092 estimate D2E/DX2 ! ! D68 D(12,7,8,10) 174.8632 estimate D2E/DX2 ! ! D69 D(12,7,8,11) -64.4165 estimate D2E/DX2 ! ! D70 D(16,7,8,9) -61.6379 estimate D2E/DX2 ! ! D71 D(16,7,8,10) 57.6161 estimate D2E/DX2 ! ! D72 D(16,7,8,11) 178.3364 estimate D2E/DX2 ! ! D73 D(6,7,12,13) -177.2304 estimate D2E/DX2 ! ! D74 D(6,7,12,14) -57.1451 estimate D2E/DX2 ! ! D75 D(6,7,12,15) 63.8004 estimate D2E/DX2 ! ! D76 D(8,7,12,13) -53.3677 estimate D2E/DX2 ! ! D77 D(8,7,12,14) 66.7176 estimate D2E/DX2 ! ! D78 D(8,7,12,15) -172.3369 estimate D2E/DX2 ! ! D79 D(16,7,12,13) 63.7417 estimate D2E/DX2 ! ! D80 D(16,7,12,14) -176.173 estimate D2E/DX2 ! ! D81 D(16,7,12,15) -55.2274 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 180 maximum allowed number of steps= 192. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.534892 3 6 0 1.426684 0.000000 2.107802 4 6 0 1.467179 0.071075 3.645956 5 6 0 2.913904 0.208335 4.160745 6 6 0 3.068039 0.011316 5.682283 7 6 0 4.406198 0.539897 6.244977 8 6 0 4.501013 0.317308 7.765839 9 1 0 5.467824 0.696412 8.169968 10 1 0 3.692544 0.852103 8.314461 11 1 0 4.429164 -0.765038 8.019364 12 6 0 5.617807 -0.113628 5.556934 13 1 0 6.575298 0.238462 6.004959 14 1 0 5.584256 -1.222800 5.654421 15 1 0 5.665896 0.136882 4.473002 16 1 0 4.453382 1.640718 6.056744 17 8 0 1.996676 0.655365 6.335444 18 1 0 1.209430 0.243658 6.019141 19 1 0 2.975369 -1.076495 5.921834 20 1 0 3.552195 -0.542203 3.638613 21 1 0 3.291684 1.218958 3.877932 22 1 0 0.876486 0.960903 3.973113 23 7 0 0.851483 -1.097809 4.227507 24 1 0 1.335949 -1.946824 3.935950 25 1 0 -0.110068 -1.207184 3.907637 26 1 0 1.962381 -0.916268 1.763343 27 1 0 1.977194 0.877814 1.693279 28 1 0 -0.548367 0.900635 1.900917 29 1 0 -0.556121 -0.898276 1.893093 30 1 0 -1.040855 0.002537 -0.399183 31 1 0 0.518711 0.900472 -0.402647 32 1 0 0.514748 -0.902830 -0.402362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534892 0.000000 3 C 2.545242 1.537418 0.000000 4 C 3.930733 2.571819 1.540328 0.000000 5 C 5.083900 3.928021 2.543581 1.541708 0.000000 6 C 6.457657 5.158861 3.933331 2.590937 1.541964 7 C 7.661972 6.472323 5.126911 3.951271 2.584743 8 C 8.981540 7.693147 6.447136 5.122326 3.940494 9 H 9.855479 8.625910 7.318856 6.071482 4.778556 10 H 9.137353 7.766822 6.662043 5.230411 4.274819 11 H 9.193094 7.889940 6.674335 5.347817 4.258217 12 C 7.902669 6.910100 5.429082 4.573146 3.060081 13 H 8.907915 7.954427 6.461651 5.629014 4.099736 14 H 8.040624 7.046253 5.599924 4.760081 3.377868 15 H 7.220032 6.383855 4.856318 4.279902 2.770572 16 H 7.694720 6.555281 5.238988 4.146455 2.831347 17 O 6.674883 5.240374 4.315942 2.802696 2.402178 18 H 6.144278 4.650869 3.924938 2.393371 2.521927 19 H 6.714148 5.408967 4.254892 2.961617 2.180826 20 H 5.113861 4.163858 2.674913 2.173351 1.115053 21 H 5.230621 4.220294 2.845601 2.168010 1.115374 22 H 4.180573 2.763419 2.169202 1.117024 2.180055 23 N 4.449946 3.029914 2.455441 1.443458 2.442141 24 H 4.589835 3.367486 2.672168 2.042849 2.680520 25 H 4.091336 2.664456 2.656747 2.046981 3.348458 26 H 2.792824 2.177769 1.115872 2.182728 2.813834 27 H 2.747189 2.169087 1.115996 2.173452 2.722869 28 H 2.173784 1.116165 2.180544 2.792088 4.192067 29 H 2.167942 1.115562 2.187353 2.847088 4.290444 30 H 1.114779 2.196368 3.517631 4.760051 6.039488 31 H 1.114467 2.198629 2.817378 4.240127 5.200053 32 H 1.114434 2.198414 2.819158 4.271357 5.273764 6 7 8 9 10 6 C 0.000000 7 C 1.544892 0.000000 8 C 2.547205 1.539986 0.000000 9 H 3.523762 2.203891 1.114344 0.000000 10 H 2.832894 2.211230 1.113829 1.787941 0.000000 11 H 2.813776 2.202688 1.113961 1.799259 1.801342 12 C 2.555903 1.538992 2.512409 2.739819 3.499033 13 H 3.529388 2.203058 2.722053 2.474567 3.744412 14 H 2.802707 2.200836 2.829033 3.166214 3.867765 15 H 2.868273 2.211143 3.497467 3.744311 4.377495 16 H 2.171255 1.117795 2.162103 2.527157 2.509596 17 O 1.410403 2.413983 2.903794 3.926325 2.613654 18 H 1.903125 3.218398 3.727050 4.792177 3.435776 19 H 1.117723 2.182754 2.769590 3.796003 3.155708 20 H 2.171953 2.948457 4.321228 5.073163 4.881326 21 H 2.182681 2.702992 4.170284 4.840476 4.469682 22 H 2.936985 4.218706 5.285469 6.226068 5.175841 23 N 2.873961 4.403211 5.276497 6.330310 5.345744 24 H 3.143903 4.576223 5.460034 6.479660 5.706040 25 H 3.838551 5.376998 6.202570 7.273515 6.174190 26 H 4.176240 5.308267 6.632972 7.478884 7.002696 27 H 4.225271 5.170320 6.599986 7.359681 6.839820 28 H 5.307354 6.599144 7.761045 8.691217 7.689033 29 H 5.321640 6.755134 7.844832 8.844778 7.896135 30 H 7.339436 8.608369 9.873144 10.783075 9.952609 31 H 6.657030 7.709311 9.106206 9.900762 9.277043 32 H 6.661671 7.836578 9.170526 10.028727 9.442520 11 12 13 14 15 11 H 0.000000 12 C 2.810831 0.000000 13 H 3.109780 1.114219 0.000000 14 H 2.671468 1.113953 1.800091 0.000000 15 H 3.862596 1.113542 1.784439 1.803095 0.000000 16 H 3.104856 2.164123 2.543921 3.104912 2.497990 17 O 3.281788 3.782859 4.609426 4.106340 4.147372 18 H 3.922378 4.446918 5.365889 4.628458 4.718266 19 H 2.571023 2.835973 3.833472 2.626633 3.287907 20 H 4.473222 2.851383 3.917677 2.942103 2.371729 21 H 4.730915 3.163176 4.033328 3.791303 2.676169 22 H 5.654427 5.113045 6.093175 5.455131 4.885422 23 N 5.223861 5.045179 6.140604 4.944780 4.976274 24 H 5.257268 4.931785 6.042107 4.639554 4.835152 25 H 6.140556 6.060082 7.154214 5.956243 5.957173 26 H 6.726492 5.328949 6.372104 5.324700 4.708227 27 H 6.980722 5.400449 6.335766 5.754488 4.677859 28 H 8.061369 7.239951 8.247923 7.497122 6.768752 29 H 7.899495 7.221965 8.310039 7.208129 6.814762 30 H 10.068874 8.934574 9.953617 9.057576 8.290763 31 H 9.433761 7.908589 8.841828 8.176559 7.130816 32 H 9.288009 7.885255 8.893064 7.904866 7.168298 16 17 18 19 20 16 H 0.000000 17 O 2.661578 0.000000 18 H 3.532197 0.943030 0.000000 19 H 3.096122 2.031810 2.206992 0.000000 20 H 3.380036 3.335672 3.431186 2.414808 0.000000 21 H 2.504924 2.834440 3.141937 3.089772 1.796337 22 H 4.194979 2.632259 2.193518 3.514799 3.087172 23 N 4.880503 2.971276 2.266630 2.717001 2.819457 24 H 5.204480 3.600766 3.025542 2.718254 2.640665 25 H 5.792606 3.715065 2.881747 3.687003 3.731855 26 H 5.583597 4.834802 4.474839 4.283091 2.486779 27 H 5.074777 4.647533 4.438997 4.764069 2.877742 28 H 6.544930 5.118831 4.525620 5.700310 4.681449 29 H 6.991251 5.353975 4.630924 5.360404 4.477932 30 H 8.634192 7.416736 6.805645 7.566348 6.139759 31 H 7.599561 6.902632 6.492138 7.067010 5.255008 32 H 7.981386 7.072631 6.559933 6.788245 5.068097 21 22 23 24 25 21 H 0.000000 22 H 2.430809 0.000000 23 N 3.382926 2.074520 0.000000 24 H 3.721618 2.944038 1.020068 0.000000 25 H 4.178392 2.382892 1.019245 1.624449 0.000000 26 H 3.285989 3.096130 2.709088 2.484891 2.996277 27 H 2.572348 2.533003 3.404794 3.663243 3.688802 28 H 4.330809 2.515518 3.371406 3.974925 2.943116 29 H 4.819530 3.136142 2.733249 2.975339 2.086330 30 H 6.208405 4.869459 5.118395 5.314376 4.569298 31 H 5.110203 4.390778 5.053928 5.253418 4.839021 32 H 5.525783 4.769605 4.646191 4.537097 4.365675 26 27 28 29 30 26 H 0.000000 27 H 1.795511 0.000000 28 H 3.102244 2.534184 0.000000 29 H 2.521906 3.100339 1.798945 0.000000 30 H 3.813155 3.775331 2.517854 2.510172 0.000000 31 H 3.174310 2.553545 2.538713 3.108244 1.799596 32 H 2.605014 3.114667 3.112523 2.532962 1.799890 31 32 31 H 0.000000 32 H 1.803307 0.000000 Stoichiometry C9H21NO Framework group C1[X(C9H21NO)] Deg. of freedom 90 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 4.834945 0.706825 -0.194817 2 6 0 3.616066 -0.225707 -0.170108 3 6 0 2.297359 0.557720 -0.065673 4 6 0 1.047583 -0.341604 -0.109116 5 6 0 -0.244421 0.498966 -0.141215 6 6 0 -1.535509 -0.311730 0.090119 7 6 0 -2.820689 0.430556 -0.338852 8 6 0 -4.073964 -0.427881 -0.085977 9 1 0 -5.000432 0.109760 -0.393160 10 1 0 -4.048676 -1.379265 -0.664633 11 1 0 -4.174089 -0.685708 0.993101 12 6 0 -2.973002 1.781241 0.382915 13 1 0 -3.927246 2.283653 0.102768 14 1 0 -2.970971 1.647430 1.488800 15 1 0 -2.154707 2.488763 0.118755 16 1 0 -2.758466 0.629950 -1.436957 17 8 0 -1.439899 -1.530403 -0.613395 18 1 0 -0.690150 -1.980401 -0.260290 19 1 0 -1.611640 -0.577815 1.173036 20 1 0 -0.176212 1.289956 0.641744 21 1 0 -0.302433 1.014117 -1.128795 22 1 0 1.097963 -0.970362 -1.030999 23 7 0 1.020841 -1.233791 1.025282 24 1 0 1.004326 -0.709145 1.899932 25 1 0 1.862833 -1.806788 1.065078 26 1 0 2.295423 1.152229 0.878639 27 1 0 2.246445 1.284140 -0.911350 28 1 0 3.609379 -0.844044 -1.099323 29 1 0 3.716193 -0.923244 0.694701 30 1 0 5.781967 0.123959 -0.273238 31 1 0 4.792644 1.401790 -1.065030 32 1 0 4.890958 1.320480 0.733758 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5342573 0.4010773 0.3691867 Standard basis: 6-31G(d) (6D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 207 symmetry adapted basis functions of A symmetry. 207 basis functions, 392 primitive gaussians, 207 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 670.1446467133 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.14D-03 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -485.573136820 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0103 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.11364 -14.32141 -10.21957 -10.21595 -10.19248 Alpha occ. eigenvalues -- -10.18465 -10.18463 -10.18138 -10.17786 -10.17355 Alpha occ. eigenvalues -- -10.16313 -1.00492 -0.90033 -0.78898 -0.78425 Alpha occ. eigenvalues -- -0.74043 -0.69001 -0.66515 -0.63720 -0.58760 Alpha occ. eigenvalues -- -0.57569 -0.54242 -0.50354 -0.49274 -0.46935 Alpha occ. eigenvalues -- -0.46053 -0.43522 -0.42687 -0.42189 -0.40613 Alpha occ. eigenvalues -- -0.40368 -0.37797 -0.37583 -0.36857 -0.35905 Alpha occ. eigenvalues -- -0.35354 -0.34475 -0.34068 -0.33394 -0.32530 Alpha occ. eigenvalues -- -0.31721 -0.31502 -0.29137 -0.24512 -0.23877 Alpha virt. eigenvalues -- 0.06417 0.09172 0.09978 0.10313 0.10884 Alpha virt. eigenvalues -- 0.11892 0.13898 0.14297 0.14860 0.15714 Alpha virt. eigenvalues -- 0.16120 0.16443 0.16946 0.17647 0.18151 Alpha virt. eigenvalues -- 0.18396 0.19249 0.19606 0.20351 0.20856 Alpha virt. eigenvalues -- 0.21454 0.22338 0.23689 0.25099 0.25759 Alpha virt. eigenvalues -- 0.26105 0.26677 0.28135 0.30278 0.32345 Alpha virt. eigenvalues -- 0.33615 0.50504 0.51141 0.52892 0.53357 Alpha virt. eigenvalues -- 0.54386 0.55160 0.56395 0.56683 0.58527 Alpha virt. eigenvalues -- 0.58925 0.61006 0.61750 0.65771 0.65929 Alpha virt. eigenvalues -- 0.67517 0.69292 0.70058 0.71979 0.72767 Alpha virt. eigenvalues -- 0.73628 0.74665 0.76557 0.78928 0.81868 Alpha virt. eigenvalues -- 0.82192 0.82744 0.83989 0.85136 0.85957 Alpha virt. eigenvalues -- 0.86675 0.87367 0.88315 0.89109 0.89428 Alpha virt. eigenvalues -- 0.89634 0.90614 0.91555 0.92315 0.92977 Alpha virt. eigenvalues -- 0.93856 0.94387 0.94630 0.95887 0.96917 Alpha virt. eigenvalues -- 0.97068 0.97406 0.99030 1.00102 1.02954 Alpha virt. eigenvalues -- 1.05823 1.09775 1.12894 1.13902 1.21589 Alpha virt. eigenvalues -- 1.24469 1.30715 1.31205 1.35687 1.38542 Alpha virt. eigenvalues -- 1.41410 1.44074 1.46249 1.46878 1.50638 Alpha virt. eigenvalues -- 1.53521 1.57816 1.62992 1.64528 1.67914 Alpha virt. eigenvalues -- 1.69548 1.71876 1.77576 1.79612 1.80563 Alpha virt. eigenvalues -- 1.81621 1.85881 1.87212 1.89801 1.91295 Alpha virt. eigenvalues -- 1.92052 1.94189 1.94358 1.96187 1.99465 Alpha virt. eigenvalues -- 2.01024 2.01263 2.02814 2.03281 2.06057 Alpha virt. eigenvalues -- 2.07078 2.10239 2.11183 2.14142 2.16089 Alpha virt. eigenvalues -- 2.20487 2.22088 2.23893 2.25426 2.26253 Alpha virt. eigenvalues -- 2.27952 2.31625 2.32847 2.36215 2.38031 Alpha virt. eigenvalues -- 2.42566 2.44084 2.48816 2.51729 2.53590 Alpha virt. eigenvalues -- 2.56401 2.57664 2.61575 2.63888 2.64753 Alpha virt. eigenvalues -- 2.71398 2.76938 2.82052 2.85025 2.89290 Alpha virt. eigenvalues -- 2.98035 3.83843 3.91861 4.14287 4.18801 Alpha virt. eigenvalues -- 4.28363 4.29490 4.33342 4.42976 4.46859 Alpha virt. eigenvalues -- 4.56376 4.67847 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.068692 0.366111 -0.043591 0.003266 -0.000099 0.000001 2 C 0.366111 4.998348 0.376327 -0.033984 0.003717 -0.000102 3 C -0.043591 0.376327 5.093833 0.372832 -0.047603 0.004499 4 C 0.003266 -0.033984 0.372832 4.881503 0.359896 -0.031009 5 C -0.000099 0.003717 -0.047603 0.359896 5.230944 0.330006 6 C 0.000001 -0.000102 0.004499 -0.031009 0.330006 4.728540 7 C 0.000000 0.000001 -0.000019 0.003531 -0.037699 0.389477 8 C 0.000000 0.000000 0.000001 -0.000115 0.005322 -0.040745 9 H 0.000000 0.000000 0.000000 0.000001 -0.000088 0.004312 10 H 0.000000 0.000000 0.000000 -0.000004 0.000199 -0.005539 11 H 0.000000 0.000000 0.000000 -0.000002 0.000014 -0.005770 12 C 0.000000 0.000000 -0.000004 0.000268 -0.001711 -0.042071 13 H 0.000000 0.000000 0.000000 -0.000003 0.000010 0.004205 14 H 0.000000 0.000000 0.000000 -0.000037 -0.001439 -0.005208 15 H 0.000000 0.000000 0.000004 0.000036 0.002846 -0.004876 16 H 0.000000 0.000000 -0.000004 -0.000158 -0.009644 -0.037676 17 O 0.000000 0.000002 0.000574 0.003411 -0.062140 0.253016 18 H 0.000000 0.000004 0.000603 0.004445 -0.009717 -0.022411 19 H 0.000000 0.000000 0.000271 -0.006013 -0.064590 0.361458 20 H 0.000001 0.000140 -0.005495 -0.038831 0.335601 -0.025474 21 H 0.000000 -0.000066 -0.000926 -0.034056 0.353189 -0.030218 22 H 0.000072 -0.005219 -0.049381 0.370485 -0.037533 -0.006493 23 N 0.000410 -0.009586 -0.071071 0.303424 -0.059606 -0.000804 24 H -0.000013 -0.000570 -0.003688 -0.039591 -0.005071 -0.000984 25 H -0.000239 0.004042 -0.003854 -0.039439 0.006790 0.000269 26 H -0.002636 -0.042274 0.358302 -0.032936 -0.005626 -0.000125 27 H -0.002978 -0.040105 0.350010 -0.036393 -0.001340 -0.000001 28 H -0.037499 0.374419 -0.042046 -0.002544 0.000061 -0.000002 29 H -0.036169 0.360023 -0.041327 -0.006473 0.000077 0.000000 30 H 0.368908 -0.029439 0.004107 -0.000136 0.000001 0.000000 31 H 0.376186 -0.034499 -0.004641 0.000023 -0.000006 0.000000 32 H 0.374918 -0.034814 -0.004471 0.000085 0.000001 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 3 C -0.000019 0.000001 0.000000 0.000000 0.000000 -0.000004 4 C 0.003531 -0.000115 0.000001 -0.000004 -0.000002 0.000268 5 C -0.037699 0.005322 -0.000088 0.000199 0.000014 -0.001711 6 C 0.389477 -0.040745 0.004312 -0.005539 -0.005770 -0.042071 7 C 4.921073 0.369527 -0.029747 -0.026628 -0.034985 0.353485 8 C 0.369527 5.117842 0.364559 0.369579 0.368024 -0.054734 9 H -0.029747 0.364559 0.599653 -0.031128 -0.032179 -0.005321 10 H -0.026628 0.369579 -0.031128 0.548312 -0.027788 0.004953 11 H -0.034985 0.368024 -0.032179 -0.027788 0.592489 -0.004769 12 C 0.353485 -0.054734 -0.005321 0.004953 -0.004769 5.140542 13 H -0.026994 -0.005145 0.004672 0.000002 -0.000186 0.368731 14 H -0.035251 -0.004525 -0.000146 -0.000052 0.004466 0.367548 15 H -0.029137 0.005119 0.000007 -0.000173 -0.000047 0.364892 16 H 0.361898 -0.045299 -0.003022 -0.002648 0.005438 -0.042801 17 O -0.047824 -0.000930 0.000122 0.007964 -0.000192 0.002500 18 H 0.006603 0.000131 0.000007 -0.000244 -0.000058 -0.000264 19 H -0.051443 -0.008823 -0.000099 0.000318 0.005826 -0.002365 20 H -0.002612 -0.000208 -0.000001 -0.000010 0.000006 0.000691 21 H -0.008284 0.000056 -0.000004 0.000001 0.000014 -0.000885 22 H -0.000164 -0.000008 0.000000 0.000000 0.000000 0.000001 23 N 0.000183 0.000009 0.000000 0.000001 -0.000003 -0.000001 24 H -0.000056 -0.000001 0.000000 0.000000 0.000000 -0.000004 25 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 26 H -0.000002 0.000000 0.000000 0.000000 0.000000 -0.000002 27 H -0.000011 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 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 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000002 0.000004 3 C 0.000000 0.000000 0.000004 -0.000004 0.000574 0.000603 4 C -0.000003 -0.000037 0.000036 -0.000158 0.003411 0.004445 5 C 0.000010 -0.001439 0.002846 -0.009644 -0.062140 -0.009717 6 C 0.004205 -0.005208 -0.004876 -0.037676 0.253016 -0.022411 7 C -0.026994 -0.035251 -0.029137 0.361898 -0.047824 0.006603 8 C -0.005145 -0.004525 0.005119 -0.045299 -0.000930 0.000131 9 H 0.004672 -0.000146 0.000007 -0.003022 0.000122 0.000007 10 H 0.000002 -0.000052 -0.000173 -0.002648 0.007964 -0.000244 11 H -0.000186 0.004466 -0.000047 0.005438 -0.000192 -0.000058 12 C 0.368731 0.367548 0.364892 -0.042801 0.002500 -0.000264 13 H 0.578665 -0.030624 -0.030765 -0.002833 -0.000042 0.000004 14 H -0.030624 0.588882 -0.030919 0.005609 -0.000006 -0.000003 15 H -0.030765 -0.030919 0.584655 -0.003518 0.000002 -0.000003 16 H -0.002833 0.005609 -0.003518 0.635461 0.001671 -0.000248 17 O -0.000042 -0.000006 0.000002 0.001671 8.305298 0.233514 18 H 0.000004 -0.000003 -0.000003 -0.000248 0.233514 0.354483 19 H -0.000123 0.005776 0.000037 0.006934 -0.044779 -0.005598 20 H 0.000043 0.001001 0.000824 0.000331 0.003876 -0.000272 21 H -0.000066 0.000208 0.001403 0.007218 0.001587 -0.000286 22 H 0.000000 0.000001 -0.000002 0.000045 0.009807 -0.002398 23 N 0.000000 -0.000002 0.000003 -0.000004 -0.011956 0.028605 24 H 0.000000 0.000003 -0.000002 0.000001 0.000375 -0.000524 25 H 0.000000 0.000000 0.000000 0.000000 0.000028 -0.000515 26 H 0.000000 0.000000 -0.000003 0.000000 -0.000003 0.000002 27 H 0.000000 0.000000 0.000002 0.000001 0.000011 -0.000058 28 H 0.000000 0.000000 0.000000 0.000000 -0.000002 -0.000006 29 H 0.000000 0.000000 0.000000 0.000000 0.000001 -0.000016 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 19 20 21 22 23 24 1 C 0.000000 0.000001 0.000000 0.000072 0.000410 -0.000013 2 C 0.000000 0.000140 -0.000066 -0.005219 -0.009586 -0.000570 3 C 0.000271 -0.005495 -0.000926 -0.049381 -0.071071 -0.003688 4 C -0.006013 -0.038831 -0.034056 0.370485 0.303424 -0.039591 5 C -0.064590 0.335601 0.353189 -0.037533 -0.059606 -0.005071 6 C 0.361458 -0.025474 -0.030218 -0.006493 -0.000804 -0.000984 7 C -0.051443 -0.002612 -0.008284 -0.000164 0.000183 -0.000056 8 C -0.008823 -0.000208 0.000056 -0.000008 0.000009 -0.000001 9 H -0.000099 -0.000001 -0.000004 0.000000 0.000000 0.000000 10 H 0.000318 -0.000010 0.000001 0.000000 0.000001 0.000000 11 H 0.005826 0.000006 0.000014 0.000000 -0.000003 0.000000 12 C -0.002365 0.000691 -0.000885 0.000001 -0.000001 -0.000004 13 H -0.000123 0.000043 -0.000066 0.000000 0.000000 0.000000 14 H 0.005776 0.001001 0.000208 0.000001 -0.000002 0.000003 15 H 0.000037 0.000824 0.001403 -0.000002 0.000003 -0.000002 16 H 0.006934 0.000331 0.007218 0.000045 -0.000004 0.000001 17 O -0.044779 0.003876 0.001587 0.009807 -0.011956 0.000375 18 H -0.005598 -0.000272 -0.000286 -0.002398 0.028605 -0.000524 19 H 0.691617 -0.000605 0.006293 0.000372 0.007146 -0.000104 20 H -0.000605 0.630794 -0.031436 0.006075 -0.004387 0.004542 21 H 0.006293 -0.031436 0.599346 -0.003872 0.004401 -0.000097 22 H 0.000372 0.006075 -0.003872 0.619099 -0.051953 0.007376 23 N 0.007146 -0.004387 0.004401 -0.051953 6.963315 0.308815 24 H -0.000104 0.004542 -0.000097 0.007376 0.308815 0.458872 25 H -0.000128 -0.000167 -0.000214 -0.004410 0.316055 -0.034361 26 H -0.000024 0.005823 -0.000201 0.005645 -0.005033 0.006535 27 H -0.000006 0.000094 0.003101 -0.000450 0.006390 0.000032 28 H 0.000000 0.000010 -0.000005 0.006001 -0.000238 0.000085 29 H -0.000002 0.000006 -0.000003 0.000232 0.006763 0.000878 30 H 0.000000 0.000000 0.000000 0.000003 0.000008 0.000001 31 H 0.000000 0.000001 0.000000 0.000000 -0.000007 0.000001 32 H 0.000000 -0.000002 0.000000 0.000007 0.000001 -0.000002 25 26 27 28 29 30 1 C -0.000239 -0.002636 -0.002978 -0.037499 -0.036169 0.368908 2 C 0.004042 -0.042274 -0.040105 0.374419 0.360023 -0.029439 3 C -0.003854 0.358302 0.350010 -0.042046 -0.041327 0.004107 4 C -0.039439 -0.032936 -0.036393 -0.002544 -0.006473 -0.000136 5 C 0.006790 -0.005626 -0.001340 0.000061 0.000077 0.000001 6 C 0.000269 -0.000125 -0.000001 -0.000002 0.000000 0.000000 7 C 0.000001 -0.000002 -0.000011 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 -0.000002 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 -0.000003 0.000002 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 17 O 0.000028 -0.000003 0.000011 -0.000002 0.000001 0.000000 18 H -0.000515 0.000002 -0.000058 -0.000006 -0.000016 0.000000 19 H -0.000128 -0.000024 -0.000006 0.000000 -0.000002 0.000000 20 H -0.000167 0.005823 0.000094 0.000010 0.000006 0.000000 21 H -0.000214 -0.000201 0.003101 -0.000005 -0.000003 0.000000 22 H -0.004410 0.005645 -0.000450 0.006001 0.000232 0.000003 23 N 0.316055 -0.005033 0.006390 -0.000238 0.006763 0.000008 24 H -0.034361 0.006535 0.000032 0.000085 0.000878 0.000001 25 H 0.440421 -0.000148 0.000033 0.000303 0.008188 0.000009 26 H -0.000148 0.623218 -0.032766 0.005656 -0.004784 -0.000041 27 H 0.000033 -0.032766 0.621306 -0.004206 0.006253 0.000054 28 H 0.000303 0.005656 -0.004206 0.606293 -0.037867 -0.002637 29 H 0.008188 -0.004784 0.006253 -0.037867 0.630109 -0.002173 30 H 0.000009 -0.000041 0.000054 -0.002637 -0.002173 0.581313 31 H 0.000007 -0.000325 0.004928 -0.004204 0.004884 -0.030230 32 H 0.000010 0.004699 -0.000302 0.004932 -0.004344 -0.030281 31 32 1 C 0.376186 0.374918 2 C -0.034499 -0.034814 3 C -0.004641 -0.004471 4 C 0.000023 0.000085 5 C -0.000006 0.000001 6 C 0.000000 0.000000 7 C 0.000000 0.000000 8 C 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.000000 0.000000 14 H 0.000000 0.000000 15 H 0.000000 0.000000 16 H 0.000000 0.000000 17 O 0.000000 0.000000 18 H 0.000000 0.000000 19 H 0.000000 0.000000 20 H 0.000001 -0.000002 21 H 0.000000 0.000000 22 H 0.000000 0.000007 23 N -0.000007 0.000001 24 H 0.000001 -0.000002 25 H 0.000007 0.000010 26 H -0.000325 0.004699 27 H 0.004928 -0.000302 28 H -0.004204 0.004932 29 H 0.004884 -0.004344 30 H -0.030230 -0.030281 31 H 0.575317 -0.030892 32 H -0.030892 0.580435 Mulliken charges: 1 1 C -0.435339 2 C -0.252477 3 C -0.243242 4 C -0.001486 5 C -0.284763 6 C 0.183725 7 C -0.074923 8 C -0.439634 9 H 0.128402 10 H 0.162887 11 H 0.129701 12 C -0.448679 13 H 0.140448 14 H 0.134720 15 H 0.139616 16 H 0.123249 17 O -0.655886 18 H 0.414219 19 H 0.098655 20 H 0.119643 21 H 0.133803 22 H 0.136662 23 N -0.730878 24 H 0.297553 25 H 0.307319 26 H 0.117052 27 H 0.126402 28 H 0.133494 29 H 0.115744 30 H 0.140533 31 H 0.143457 32 H 0.140021 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011328 2 C -0.003239 3 C 0.000212 4 C 0.135176 5 C -0.031317 6 C 0.282381 7 C 0.048326 8 C -0.018644 12 C -0.033894 17 O -0.241667 23 N -0.126006 Electronic spatial extent (au): = 3180.1908 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5827 Y= 0.9622 Z= 1.1893 Tot= 3.0018 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.4180 YY= -74.0858 ZZ= -70.7495 XY= -5.1209 XZ= 0.1313 YZ= -1.4607 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0002 YY= -1.6681 ZZ= 1.6682 XY= -5.1209 XZ= 0.1313 YZ= -1.4607 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.3771 YYY= -13.0894 ZZZ= 6.0586 XYY= 7.9225 XXY= -3.0638 XXZ= 2.4673 XZZ= 5.0533 YZZ= -1.6659 YYZ= -0.2797 XYZ= 1.9156 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3652.6633 YYYY= -512.5595 ZZZZ= -204.5315 XXXY= -39.1715 XXXZ= 19.6996 YYYX= -5.9050 YYYZ= -1.1702 ZZZX= 10.5271 ZZZY= -4.0619 XXYY= -695.8819 XXZZ= -632.4972 YYZZ= -123.8997 XXYZ= -12.3705 YYXZ= 4.5253 ZZXY= -1.2879 N-N= 6.701446467133D+02 E-N=-2.466764637132D+03 KE= 4.806101487185D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004002411 -0.000140154 -0.009316939 2 6 -0.003624935 0.000843518 -0.000792105 3 6 0.005379580 0.010643966 -0.006096262 4 6 0.004078959 0.008609081 -0.012500371 5 6 0.011953528 0.001568732 -0.007704561 6 6 -0.003571456 -0.010699570 -0.001437430 7 6 0.002395219 0.005319776 0.003484450 8 6 -0.002978523 0.003360476 0.012875503 9 1 -0.008332775 -0.004516104 -0.005501968 10 1 0.007112484 -0.007348016 -0.007674932 11 1 0.000783804 0.009644227 -0.002483298 12 6 0.007308798 -0.001683435 -0.008747481 13 1 -0.010571144 -0.003815962 -0.002910999 14 1 0.000869689 0.009891775 -0.000953493 15 1 -0.000624417 -0.003900420 0.010203565 16 1 -0.002806336 -0.010437280 0.000706004 17 8 0.021356754 0.027051153 0.020499865 18 1 -0.024002908 -0.017736935 -0.008434912 19 1 0.007534249 0.006333070 -0.004916816 20 1 -0.005025463 0.007572788 0.002518608 21 1 -0.003058492 -0.009879200 0.001707286 22 1 0.006809163 -0.008821792 -0.002675376 23 7 -0.012794131 -0.013735477 0.018138645 24 1 0.001855243 0.000910318 0.000712436 25 1 0.001137152 0.001321510 0.001200058 26 1 -0.003174982 0.008366636 0.003521886 27 1 -0.003936739 -0.008533693 0.001387190 28 1 0.004391107 -0.009328020 -0.002171245 29 1 0.004047227 0.009418053 -0.003008129 30 1 0.011042055 -0.000135317 0.003100059 31 1 -0.004834587 -0.009465628 0.003760724 32 1 -0.004715712 0.009321926 0.003510038 ------------------------------------------------------------------- Cartesian Forces: Max 0.027051153 RMS 0.008289785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030608754 RMS 0.005162822 Search for a local minimum. Step number 1 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00232 0.00237 Eigenvalues --- 0.00250 0.00271 0.00304 0.01117 0.01554 Eigenvalues --- 0.03305 0.03398 0.03464 0.03573 0.03976 Eigenvalues --- 0.04023 0.04411 0.04577 0.04630 0.04689 Eigenvalues --- 0.04725 0.04757 0.04815 0.04866 0.05321 Eigenvalues --- 0.05323 0.05394 0.05408 0.05442 0.05481 Eigenvalues --- 0.05996 0.07648 0.08142 0.08374 0.08513 Eigenvalues --- 0.12069 0.12247 0.12348 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16484 0.16656 0.16940 0.17046 0.17950 Eigenvalues --- 0.19845 0.21923 0.21946 0.21975 0.28090 Eigenvalues --- 0.28346 0.28368 0.28490 0.28520 0.28608 Eigenvalues --- 0.28749 0.28976 0.31788 0.31796 0.31867 Eigenvalues --- 0.31956 0.31973 0.31986 0.32018 0.32038 Eigenvalues --- 0.32071 0.32099 0.32132 0.32135 0.32144 Eigenvalues --- 0.32157 0.32184 0.32185 0.32198 0.32228 Eigenvalues --- 0.39115 0.43939 0.44327 0.44459 0.59290 RFO step: Lambda=-1.71286721D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08735035 RMS(Int)= 0.00213067 Iteration 2 RMS(Cart)= 0.00367565 RMS(Int)= 0.00029993 Iteration 3 RMS(Cart)= 0.00000661 RMS(Int)= 0.00029987 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029987 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90053 -0.00106 0.00000 -0.00346 -0.00346 2.89707 R2 2.10663 -0.01142 0.00000 -0.03377 -0.03377 2.07286 R3 2.10604 -0.01126 0.00000 -0.03327 -0.03327 2.07277 R4 2.10598 -0.01100 0.00000 -0.03250 -0.03250 2.07348 R5 2.90530 -0.00029 0.00000 -0.00096 -0.00096 2.90434 R6 2.10925 -0.01039 0.00000 -0.03087 -0.03087 2.07837 R7 2.10811 -0.01057 0.00000 -0.03132 -0.03132 2.07678 R8 2.91080 0.00556 0.00000 0.01841 0.01841 2.92921 R9 2.10869 -0.00948 0.00000 -0.02814 -0.02814 2.08055 R10 2.10893 -0.00917 0.00000 -0.02722 -0.02722 2.08170 R11 2.91341 -0.00106 0.00000 -0.00354 -0.00354 2.90987 R12 2.11087 -0.01141 0.00000 -0.03398 -0.03398 2.07689 R13 2.72774 0.02158 0.00000 0.05285 0.05285 2.78059 R14 2.91389 0.00389 0.00000 0.01294 0.01294 2.92683 R15 2.10714 -0.00915 0.00000 -0.02709 -0.02709 2.08005 R16 2.10775 -0.01042 0.00000 -0.03087 -0.03087 2.07688 R17 2.91942 -0.00748 0.00000 -0.02509 -0.02509 2.89434 R18 2.66528 0.01185 0.00000 0.02596 0.02596 2.69123 R19 2.11219 -0.00784 0.00000 -0.02340 -0.02340 2.08879 R20 2.91015 -0.00313 0.00000 -0.01036 -0.01036 2.89980 R21 2.90827 -0.00150 0.00000 -0.00494 -0.00494 2.90333 R22 2.11233 -0.01052 0.00000 -0.03139 -0.03139 2.08094 R23 2.10580 -0.01076 0.00000 -0.03178 -0.03178 2.07403 R24 2.10483 -0.01247 0.00000 -0.03678 -0.03678 2.06805 R25 2.10508 -0.00999 0.00000 -0.02946 -0.02946 2.07562 R26 2.10557 -0.01146 0.00000 -0.03384 -0.03384 2.07173 R27 2.10507 -0.00996 0.00000 -0.02938 -0.02938 2.07569 R28 2.10429 -0.01083 0.00000 -0.03192 -0.03192 2.07237 R29 1.78207 0.03061 0.00000 0.05018 0.05018 1.83224 R30 1.92765 -0.00008 0.00000 -0.00018 -0.00018 1.92747 R31 1.92609 -0.00159 0.00000 -0.00345 -0.00345 1.92265 A1 1.93701 0.00155 0.00000 0.01055 0.01053 1.94754 A2 1.94045 0.00003 0.00000 -0.00072 -0.00073 1.93972 A3 1.94019 0.00029 0.00000 0.00070 0.00069 1.94087 A4 1.87901 -0.00056 0.00000 -0.00139 -0.00140 1.87761 A5 1.87950 -0.00072 0.00000 -0.00242 -0.00244 1.87706 A6 1.88509 -0.00069 0.00000 -0.00729 -0.00729 1.87780 A7 1.95265 0.00341 0.00000 0.01819 0.01814 1.97079 A8 1.90491 -0.00030 0.00000 0.00285 0.00283 1.90774 A9 1.89768 -0.00118 0.00000 -0.00383 -0.00388 1.89380 A10 1.91103 -0.00127 0.00000 -0.00501 -0.00509 1.90594 A11 1.92085 -0.00046 0.00000 0.00056 0.00053 1.92138 A12 1.87499 -0.00033 0.00000 -0.01404 -0.01406 1.86093 A13 1.97851 0.00653 0.00000 0.03222 0.03212 2.01063 A14 1.90759 -0.00059 0.00000 0.00225 0.00230 1.90989 A15 1.89584 -0.00295 0.00000 -0.01239 -0.01265 1.88319 A16 1.91083 -0.00320 0.00000 -0.01640 -0.01650 1.89433 A17 1.89827 -0.00025 0.00000 0.00704 0.00700 1.90527 A18 1.86963 0.00015 0.00000 -0.01526 -0.01531 1.85431 A19 1.94144 -0.00512 0.00000 -0.01226 -0.01386 1.92758 A20 1.89160 -0.00203 0.00000 -0.02087 -0.02089 1.87070 A21 1.93236 0.01294 0.00000 0.09460 0.09474 2.02711 A22 1.90446 0.00155 0.00000 -0.02829 -0.02908 1.87538 A23 1.91541 -0.00373 0.00000 -0.00415 -0.00557 1.90984 A24 1.87708 -0.00366 0.00000 -0.03164 -0.03166 1.84542 A25 1.99535 0.00170 0.00000 0.01005 0.00999 2.00534 A26 1.89746 -0.00007 0.00000 0.00453 0.00439 1.90184 A27 1.89003 -0.00165 0.00000 -0.01444 -0.01444 1.87559 A28 1.89529 0.00005 0.00000 0.00815 0.00804 1.90334 A29 1.90934 0.00039 0.00000 0.00279 0.00285 1.91219 A30 1.87263 -0.00055 0.00000 -0.01258 -0.01259 1.86003 A31 1.98479 -0.00162 0.00000 -0.01515 -0.01498 1.96981 A32 1.89937 0.00874 0.00000 0.05469 0.05428 1.95364 A33 1.90450 -0.00169 0.00000 -0.00964 -0.01114 1.89336 A34 1.91033 -0.00746 0.00000 -0.03909 -0.03866 1.87167 A35 1.90365 -0.00003 0.00000 -0.02701 -0.02719 1.87647 A36 1.85687 0.00233 0.00000 0.04024 0.03938 1.89625 A37 1.94291 -0.00215 0.00000 -0.01178 -0.01186 1.93104 A38 1.95389 -0.00037 0.00000 -0.00049 -0.00040 1.95349 A39 1.88828 -0.00058 0.00000 -0.02090 -0.02093 1.86735 A40 1.90887 0.00305 0.00000 0.02355 0.02351 1.93238 A41 1.88184 0.00013 0.00000 0.00267 0.00231 1.88414 A42 1.88565 -0.00007 0.00000 0.00703 0.00687 1.89253 A43 1.94164 -0.00150 0.00000 -0.00627 -0.00627 1.93537 A44 1.95234 -0.00167 0.00000 -0.00813 -0.00815 1.94419 A45 1.94038 -0.00003 0.00000 -0.00371 -0.00375 1.93663 A46 1.86270 0.00268 0.00000 0.02171 0.02172 1.88441 A47 1.87965 0.00043 0.00000 -0.00008 -0.00010 1.87955 A48 1.88346 0.00031 0.00000 -0.00224 -0.00229 1.88117 A49 1.94183 -0.00220 0.00000 -0.01271 -0.01272 1.92911 A50 1.93905 0.00059 0.00000 0.00088 0.00084 1.93989 A51 1.95374 0.00149 0.00000 0.01117 0.01118 1.96492 A52 1.88109 0.00006 0.00000 -0.00485 -0.00491 1.87618 A53 1.85793 0.00108 0.00000 0.01072 0.01075 1.86868 A54 1.88651 -0.00104 0.00000 -0.00525 -0.00527 1.88124 A55 1.85401 -0.00432 0.00000 -0.02438 -0.02438 1.82963 A56 1.93505 -0.00165 0.00000 -0.00661 -0.00661 1.92845 A57 1.94213 -0.00017 0.00000 0.00169 0.00169 1.94382 A58 1.84319 0.00168 0.00000 0.01473 0.01474 1.85793 D1 -3.13915 0.00011 0.00000 -0.00033 -0.00035 -3.13951 D2 -1.02144 0.00052 0.00000 0.00715 0.00718 -1.01427 D3 1.01889 -0.00071 0.00000 -0.01020 -0.01020 1.00869 D4 -1.04818 0.00045 0.00000 0.00448 0.00445 -1.04372 D5 1.06953 0.00086 0.00000 0.01196 0.01198 1.08152 D6 3.10987 -0.00037 0.00000 -0.00540 -0.00539 3.10447 D7 1.05261 -0.00021 0.00000 -0.00477 -0.00480 1.04781 D8 -3.11286 0.00020 0.00000 0.00271 0.00273 -3.11013 D9 -1.07253 -0.00103 0.00000 -0.01465 -0.01465 -1.08718 D10 3.09131 0.00079 0.00000 0.00653 0.00641 3.09772 D11 -1.05520 0.00074 0.00000 0.00923 0.00926 -1.04594 D12 0.97917 -0.00107 0.00000 -0.01470 -0.01467 0.96451 D13 0.97714 -0.00019 0.00000 -0.00559 -0.00567 0.97146 D14 3.11381 -0.00025 0.00000 -0.00288 -0.00283 3.11099 D15 -1.13500 -0.00205 0.00000 -0.02682 -0.02675 -1.16175 D16 -1.08011 0.00125 0.00000 0.01419 0.01411 -1.06601 D17 1.05656 0.00119 0.00000 0.01690 0.01695 1.07352 D18 3.09094 -0.00061 0.00000 -0.00703 -0.00697 3.08397 D19 -3.04389 0.00165 0.00000 0.04824 0.04832 -2.99557 D20 -0.95021 -0.00085 0.00000 -0.00745 -0.00751 -0.95772 D21 1.10462 0.00092 0.00000 -0.00409 -0.00451 1.10011 D22 1.10442 0.00025 0.00000 0.03510 0.03537 1.13979 D23 -3.08508 -0.00226 0.00000 -0.02058 -0.02045 -3.10554 D24 -1.03025 -0.00049 0.00000 -0.01722 -0.01746 -1.04771 D25 -0.93313 0.00200 0.00000 0.05857 0.05887 -0.87426 D26 1.16056 -0.00051 0.00000 0.00289 0.00304 1.16360 D27 -3.06780 0.00126 0.00000 0.00625 0.00604 -3.06176 D28 -2.94443 -0.00468 0.00000 -0.03055 -0.03011 -2.97454 D29 -0.82376 -0.00352 0.00000 -0.00993 -0.00946 -0.83322 D30 1.20548 -0.00511 0.00000 -0.03021 -0.02972 1.17576 D31 1.25271 0.00001 0.00000 0.02106 0.02097 1.27369 D32 -2.90980 0.00117 0.00000 0.04168 0.04163 -2.86817 D33 -0.88056 -0.00042 0.00000 0.02140 0.02137 -0.85919 D34 -0.79999 0.00569 0.00000 0.07834 0.07791 -0.72208 D35 1.32068 0.00684 0.00000 0.09896 0.09856 1.41924 D36 -2.93326 0.00526 0.00000 0.07868 0.07830 -2.85496 D37 1.04671 -0.00036 0.00000 0.02478 0.02547 1.07218 D38 -0.99922 -0.00130 0.00000 0.00958 0.01027 -0.98895 D39 -1.10309 -0.00008 0.00000 -0.02083 -0.02122 -1.12431 D40 3.13417 -0.00101 0.00000 -0.03603 -0.03642 3.09775 D41 3.11039 0.00226 0.00000 0.03379 0.03348 -3.13931 D42 1.06447 0.00133 0.00000 0.01859 0.01828 1.08275 D43 -2.85071 0.00200 0.00000 0.03920 0.03940 -2.81131 D44 -0.71642 -0.00227 0.00000 0.01878 0.01869 -0.69773 D45 1.30301 0.00438 0.00000 0.09145 0.09140 1.39441 D46 1.31061 0.00091 0.00000 0.02060 0.02074 1.33135 D47 -2.83828 -0.00336 0.00000 0.00017 0.00003 -2.83825 D48 -0.81885 0.00330 0.00000 0.07284 0.07274 -0.74611 D49 -0.72802 0.00133 0.00000 0.02951 0.02970 -0.69832 D50 1.40628 -0.00294 0.00000 0.00908 0.00898 1.41526 D51 -2.85748 0.00371 0.00000 0.08175 0.08169 -2.77579 D52 3.14025 0.00129 0.00000 0.00290 0.00298 -3.13995 D53 -1.00033 0.00342 0.00000 0.02453 0.02451 -0.97582 D54 1.07554 0.00274 0.00000 0.01948 0.01943 1.09498 D55 1.01202 -0.00338 0.00000 -0.02846 -0.02832 0.98370 D56 -3.12856 -0.00126 0.00000 -0.00684 -0.00680 -3.13535 D57 -1.05268 -0.00194 0.00000 -0.01188 -0.01187 -1.06456 D58 -1.01301 -0.00201 0.00000 -0.03971 -0.03970 -1.05271 D59 1.12960 0.00012 0.00000 -0.01808 -0.01817 1.11143 D60 -3.07771 -0.00056 0.00000 -0.02313 -0.02325 -3.10096 D61 1.05429 0.00410 0.00000 0.09160 0.09275 1.14704 D62 -3.05018 0.00298 0.00000 0.08333 0.08343 -2.96674 D63 -0.99563 0.00038 0.00000 0.05348 0.05222 -0.94341 D64 3.13882 0.00034 0.00000 0.01664 0.01664 -3.12772 D65 -1.06299 0.00161 0.00000 0.03450 0.03447 -1.02852 D66 1.04398 0.00083 0.00000 0.02345 0.02344 1.06742 D67 0.97056 0.00013 0.00000 0.00865 0.00871 0.97927 D68 3.05194 0.00139 0.00000 0.02650 0.02653 3.07847 D69 -1.12428 0.00061 0.00000 0.01545 0.01551 -1.10877 D70 -1.07578 -0.00152 0.00000 -0.01400 -0.01402 -1.08981 D71 1.00559 -0.00026 0.00000 0.00385 0.00380 1.00939 D72 3.11256 -0.00103 0.00000 -0.00720 -0.00723 3.10533 D73 -3.09325 0.00052 0.00000 -0.00182 -0.00188 -3.09514 D74 -0.99737 -0.00049 0.00000 -0.01590 -0.01592 -1.01329 D75 1.11353 -0.00037 0.00000 -0.01428 -0.01431 1.09922 D76 -0.93144 -0.00029 0.00000 -0.00027 -0.00031 -0.93175 D77 1.16444 -0.00130 0.00000 -0.01435 -0.01435 1.15009 D78 -3.00785 -0.00118 0.00000 -0.01274 -0.01274 -3.02058 D79 1.11250 0.00149 0.00000 0.01971 0.01974 1.13224 D80 -3.07480 0.00049 0.00000 0.00564 0.00569 -3.06910 D81 -0.96390 0.00060 0.00000 0.00725 0.00731 -0.95659 Item Value Threshold Converged? Maximum Force 0.030609 0.000450 NO RMS Force 0.005163 0.000300 NO Maximum Displacement 0.357082 0.001800 NO RMS Displacement 0.087858 0.001200 NO Predicted change in Energy=-9.766876D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.061349 0.050990 -0.052274 2 6 0 0.023279 0.041604 1.480287 3 6 0 1.421786 -0.033360 2.113254 4 6 0 1.448612 0.015463 3.662322 5 6 0 2.896212 0.143628 4.171362 6 6 0 3.067503 -0.031292 5.700703 7 6 0 4.388121 0.543946 6.221204 8 6 0 4.505872 0.341621 7.737749 9 1 0 5.444627 0.764996 8.117299 10 1 0 3.679212 0.822240 8.269980 11 1 0 4.493833 -0.726428 7.993768 12 6 0 5.601541 -0.058628 5.496659 13 1 0 6.534642 0.333018 5.918369 14 1 0 5.624134 -1.151621 5.603206 15 1 0 5.610197 0.173742 4.424946 16 1 0 4.367301 1.627105 6.023872 17 8 0 2.017281 0.597052 6.428980 18 1 0 1.219395 0.099165 6.193234 19 1 0 3.061033 -1.111995 5.932676 20 1 0 3.524744 -0.596139 3.652453 21 1 0 3.265052 1.134310 3.870720 22 1 0 0.910152 0.923517 3.967926 23 7 0 0.782005 -1.096813 4.357708 24 1 0 1.229875 -1.983136 4.124910 25 1 0 -0.191039 -1.182145 4.073016 26 1 0 1.924104 -0.955869 1.783381 27 1 0 2.019007 0.802108 1.714729 28 1 0 -0.487058 0.948252 1.836891 29 1 0 -0.585993 -0.811971 1.808873 30 1 0 -0.946899 0.106960 -0.480658 31 1 0 0.629358 0.910567 -0.428573 32 1 0 0.536845 -0.857392 -0.443013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533063 0.000000 3 C 2.558792 1.536909 0.000000 4 C 3.965348 2.606441 1.550069 0.000000 5 C 5.087645 3.937771 2.537925 1.539836 0.000000 6 C 6.491570 5.204280 3.946920 2.603458 1.548813 7 C 7.636786 6.463783 5.099773 3.932924 2.566691 8 C 8.973445 7.703213 6.425507 5.105128 3.917821 9 H 9.809761 8.600247 7.271119 6.031315 4.738242 10 H 9.107342 7.750818 6.613116 5.182373 4.227561 11 H 9.219006 7.937327 6.670701 5.346513 4.233223 12 C 7.841964 6.874468 5.377585 4.540607 3.019293 13 H 8.810882 7.885388 6.383919 5.572997 4.040554 14 H 8.023422 7.056332 5.575841 4.750169 3.342067 15 H 7.130938 6.316813 4.788486 4.233845 2.725973 16 H 7.612155 6.482940 5.169732 4.085713 2.792239 17 O 6.791944 5.364152 4.401991 2.883752 2.464741 18 H 6.352146 4.862703 4.087146 2.542649 2.627100 19 H 6.794871 5.512033 4.294015 3.004260 2.169328 20 H 5.112619 4.169566 2.666136 2.164366 1.100716 21 H 5.179496 4.173400 2.801744 2.143526 1.099036 22 H 4.200450 2.784360 2.148764 1.099042 2.143372 23 N 4.613539 3.186097 2.564728 1.471423 2.458310 24 H 4.790823 3.542523 2.808062 2.063064 2.702214 25 H 4.313043 2.875019 2.785961 2.071566 3.361318 26 H 2.802364 2.167937 1.100982 2.167948 2.802917 27 H 2.742061 2.148548 1.101590 2.176529 2.690378 28 H 2.162123 1.099828 2.164168 2.819416 4.188518 29 H 2.151191 1.098986 2.174870 2.873940 4.315121 30 H 1.096910 2.188794 3.515500 4.786557 6.034247 31 H 1.096863 2.183157 2.824859 4.267061 5.185193 32 H 1.097238 2.184268 2.827835 4.294994 5.278363 6 7 8 9 10 6 C 0.000000 7 C 1.531617 0.000000 8 C 2.521413 1.534506 0.000000 9 H 3.482058 2.181798 1.097527 0.000000 10 H 2.775588 2.185746 1.094364 1.772929 0.000000 11 H 2.788508 2.183347 1.098370 1.773024 1.771517 12 C 2.542387 1.536375 2.526495 2.751497 3.487491 13 H 3.493015 2.178016 2.725092 2.491994 3.731340 14 H 2.793028 2.187372 2.834882 3.166435 3.845847 15 H 2.852172 2.203875 3.496053 3.743056 4.351269 16 H 2.131711 1.101184 2.146869 2.507250 2.483200 17 O 1.424138 2.380520 2.823332 3.824307 2.490383 18 H 1.917057 3.199912 3.639401 4.690196 3.299456 19 H 1.105339 2.141624 2.731089 3.738609 3.096192 20 H 2.173350 2.940017 4.304841 5.047128 4.832931 21 H 2.178644 2.671065 4.137862 4.787523 4.429718 22 H 2.927173 4.161443 5.242077 6.148487 5.117189 23 N 2.857004 4.378217 5.230770 6.272232 5.232824 24 H 3.109614 4.555778 5.402708 6.423048 5.572342 25 H 3.819938 5.344418 6.149236 7.204742 6.050695 26 H 4.184211 5.292930 6.618422 7.448086 6.951119 27 H 4.204984 5.097811 6.532482 7.261485 6.762249 28 H 5.340735 6.569097 7.753545 8.640717 7.665397 29 H 5.394797 6.785940 7.899964 8.868565 7.912555 30 H 7.371822 8.577200 9.865596 10.733568 9.924021 31 H 6.663309 7.647369 9.057587 9.810196 9.218148 32 H 6.695664 7.823546 9.171460 9.999871 9.413389 11 12 13 14 15 11 H 0.000000 12 C 2.812210 0.000000 13 H 3.097516 1.096313 0.000000 14 H 2.678275 1.098407 1.769888 0.000000 15 H 3.846175 1.096649 1.763598 1.773437 0.000000 16 H 3.071745 2.154761 2.526491 3.078621 2.492712 17 O 3.214571 3.761125 4.553788 4.092573 4.135745 18 H 3.826940 4.439968 5.327484 4.616744 4.734083 19 H 2.539621 2.784578 3.762210 2.584494 3.228716 20 H 4.450070 2.828976 3.880360 2.919150 2.353418 21 H 4.687405 3.086416 3.940198 3.713793 2.594140 22 H 5.636709 5.030980 5.982291 5.403884 4.781365 23 N 5.209201 5.059938 6.129675 5.000048 4.993022 24 H 5.215439 4.969597 6.059837 4.710233 4.891766 25 H 6.126010 6.069846 7.136934 6.013206 5.967966 26 H 6.724958 5.302549 6.325853 5.321617 4.673454 27 H 6.920080 5.280002 6.187213 5.651040 4.542771 28 H 8.094501 7.174869 8.145013 7.479389 6.668913 29 H 8.004053 7.242435 8.300747 7.285465 6.797664 30 H 10.105048 8.867796 9.847442 9.043003 8.189318 31 H 9.410088 7.795533 8.688477 8.098319 6.993449 32 H 9.319559 7.846584 8.823708 7.907202 7.106276 16 17 18 19 20 16 H 0.000000 17 O 2.597637 0.000000 18 H 3.503226 0.969582 0.000000 19 H 3.036004 2.063147 2.219556 0.000000 20 H 3.358027 3.377166 3.500521 2.383391 0.000000 21 H 2.468574 2.896596 3.263480 3.056006 1.763388 22 H 4.083360 2.718290 2.393154 3.553849 3.040553 23 N 4.801060 2.947075 2.234016 2.770329 2.875879 24 H 5.146196 3.547691 2.934970 2.716624 2.722756 25 H 5.698788 3.686839 2.850685 3.746896 3.785144 26 H 5.533781 4.899167 4.588738 4.305071 2.486943 27 H 4.976326 4.718709 4.603316 4.747703 2.824378 28 H 6.446429 5.242359 4.755066 5.797329 4.666472 29 H 6.946252 5.487054 4.828272 5.513308 4.510380 30 H 8.535834 7.534563 7.016675 7.660302 6.129645 31 H 7.491308 7.003617 6.697376 7.104175 5.225725 32 H 7.916168 7.178536 6.739484 6.861907 5.076281 21 22 23 24 25 21 H 0.000000 22 H 2.366312 0.000000 23 N 3.373513 2.061574 0.000000 24 H 3.731625 2.928394 1.019975 0.000000 25 H 4.165507 2.378545 1.017421 1.631954 0.000000 26 H 3.244068 3.054901 2.819826 2.649526 3.125293 27 H 2.512227 2.514198 3.481582 3.766866 3.792502 28 H 4.271932 2.548355 3.485302 4.095841 3.102655 29 H 4.782234 3.148313 2.906736 3.167495 2.327951 30 H 6.142513 4.889305 5.277117 5.506187 4.792605 31 H 5.047858 4.405476 5.192434 5.428475 5.031580 32 H 5.478895 4.771517 4.812936 4.755366 4.585826 26 27 28 29 30 26 H 0.000000 27 H 1.761874 0.000000 28 H 3.072822 2.513293 0.000000 29 H 2.514347 3.065964 1.763223 0.000000 30 H 3.807641 3.754937 2.508039 2.493319 0.000000 31 H 3.170598 2.556684 2.525893 3.074147 1.770052 32 H 2.625074 3.099450 3.083292 2.516709 1.769997 31 32 31 H 0.000000 32 H 1.770437 0.000000 Stoichiometry C9H21NO Framework group C1[X(C9H21NO)] Deg. of freedom 90 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 4.848138 0.759131 -0.202078 2 6 0 3.645424 -0.191417 -0.216933 3 6 0 2.306643 0.534006 -0.008330 4 6 0 1.048978 -0.369647 -0.074696 5 6 0 -0.230296 0.487313 -0.061505 6 6 0 -1.547252 -0.309650 0.109663 7 6 0 -2.782368 0.479443 -0.334938 8 6 0 -4.055688 -0.354860 -0.141793 9 1 0 -4.942039 0.201625 -0.472356 10 1 0 -4.011437 -1.288427 -0.711114 11 1 0 -4.199287 -0.613502 0.915988 12 6 0 -2.897877 1.824973 0.397629 13 1 0 -3.812968 2.348833 0.097494 14 1 0 -2.941355 1.681309 1.485732 15 1 0 -2.057498 2.495588 0.181575 16 1 0 -2.666830 0.678104 -1.411874 17 8 0 -1.533615 -1.525367 -0.631967 18 1 0 -0.842764 -2.062790 -0.214846 19 1 0 -1.674306 -0.550571 1.180919 20 1 0 -0.153629 1.232203 0.745240 21 1 0 -0.260439 1.049480 -1.005400 22 1 0 1.080574 -0.899912 -1.036836 23 7 0 0.947547 -1.416242 0.954594 24 1 0 0.910780 -0.999735 1.884927 25 1 0 1.761430 -2.026677 0.944151 26 1 0 2.316802 1.048805 0.964830 27 1 0 2.226088 1.322593 -0.773276 28 1 0 3.619479 -0.730046 -1.175487 29 1 0 3.790047 -0.949245 0.565723 30 1 0 5.790870 0.219543 -0.354756 31 1 0 4.766052 1.513314 -0.994276 32 1 0 4.922309 1.290385 0.755105 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4308222 0.4030728 0.3675229 Standard basis: 6-31G(d) (6D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 207 symmetry adapted basis functions of A symmetry. 207 basis functions, 392 primitive gaussians, 207 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 669.2706230565 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.17D-03 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-13362/385177/Gau-23276.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999762 -0.021257 0.000493 0.004956 Ang= -2.50 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -485.581250614 A.U. after 11 cycles NFock= 11 Conv=0.94D-08 -V/T= 2.0098 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 -0.000103441 0.000069817 -0.000498273 2 6 0.000318023 -0.000599342 0.000177999 3 6 -0.001854541 -0.001428409 0.001066836 4 6 0.000525246 0.005447995 -0.003238140 5 6 0.000213017 0.000614748 0.000267790 6 6 -0.001778656 -0.002468532 -0.000414408 7 6 0.002861389 0.000785161 0.001151924 8 6 0.000395590 0.001579356 0.002878247 9 1 0.000079594 -0.000555491 -0.000550167 10 1 0.000115482 -0.000972194 -0.001567627 11 1 0.000383298 -0.000055980 -0.000198908 12 6 0.001218852 0.000809303 -0.001085539 13 1 -0.000168050 -0.000331173 0.000424767 14 1 0.000046686 0.000084005 0.000228026 15 1 -0.000455523 -0.000305971 0.000907066 16 1 -0.000193304 -0.000395083 -0.000316517 17 8 0.001938056 0.004285681 -0.001328650 18 1 -0.003753597 -0.004004785 -0.002200464 19 1 0.000286969 0.000434975 -0.001453854 20 1 -0.000152855 0.000486431 0.000901736 21 1 0.000464193 -0.000589133 0.000065657 22 1 0.000044255 -0.000684132 0.001177320 23 7 -0.001370939 -0.001440253 0.001492084 24 1 0.000354139 -0.000169712 -0.000274658 25 1 -0.000589116 0.000630145 -0.001560498 26 1 0.000272936 0.000003775 -0.000634470 27 1 0.000572564 -0.001012289 0.002250586 28 1 -0.000131762 -0.000546561 0.000261915 29 1 -0.000234519 0.000233643 0.001304611 30 1 0.000389963 -0.000024543 0.000670041 31 1 0.000167197 -0.000127026 -0.000025611 32 1 0.000138857 0.000245571 0.000121179 ------------------------------------------------------------------- Cartesian Forces: Max 0.005447995 RMS 0.001339720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005678554 RMS 0.001301491 Search for a local minimum. Step number 2 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.11D-03 DEPred=-9.77D-03 R= 8.31D-01 TightC=F SS= 1.41D+00 RLast= 3.75D-01 DXNew= 5.0454D-01 1.1260D+00 Trust test= 8.31D-01 RLast= 3.75D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00230 0.00231 0.00234 0.00237 Eigenvalues --- 0.00250 0.00271 0.00304 0.01117 0.01592 Eigenvalues --- 0.03206 0.03227 0.03397 0.03448 0.03696 Eigenvalues --- 0.04182 0.04396 0.04656 0.04691 0.04700 Eigenvalues --- 0.04752 0.04764 0.04807 0.04968 0.05256 Eigenvalues --- 0.05383 0.05402 0.05449 0.05452 0.05473 Eigenvalues --- 0.05996 0.07573 0.08339 0.08648 0.08713 Eigenvalues --- 0.12220 0.12409 0.12542 0.15637 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16017 Eigenvalues --- 0.16688 0.16833 0.16939 0.18503 0.19043 Eigenvalues --- 0.20024 0.21772 0.21926 0.22663 0.28021 Eigenvalues --- 0.28227 0.28368 0.28412 0.28547 0.28619 Eigenvalues --- 0.28743 0.28979 0.31638 0.31797 0.31839 Eigenvalues --- 0.31885 0.31962 0.31997 0.32017 0.32048 Eigenvalues --- 0.32070 0.32098 0.32132 0.32139 0.32148 Eigenvalues --- 0.32155 0.32174 0.32185 0.32220 0.32951 Eigenvalues --- 0.38703 0.43927 0.44330 0.44500 0.57150 RFO step: Lambda=-2.32734897D-03 EMin= 2.29411995D-03 Quartic linear search produced a step of -0.04247. Iteration 1 RMS(Cart)= 0.11845225 RMS(Int)= 0.00393778 Iteration 2 RMS(Cart)= 0.00786755 RMS(Int)= 0.00004510 Iteration 3 RMS(Cart)= 0.00002467 RMS(Int)= 0.00004414 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89707 -0.00027 0.00015 -0.00126 -0.00111 2.89595 R2 2.07286 -0.00062 0.00143 -0.00565 -0.00421 2.06864 R3 2.07277 -0.00001 0.00141 -0.00381 -0.00239 2.07038 R4 2.07348 -0.00019 0.00138 -0.00426 -0.00288 2.07060 R5 2.90434 -0.00134 0.00004 -0.00448 -0.00444 2.89990 R6 2.07837 -0.00030 0.00131 -0.00440 -0.00309 2.07529 R7 2.07678 0.00034 0.00133 -0.00256 -0.00123 2.07555 R8 2.92921 -0.00461 -0.00078 -0.01313 -0.01391 2.91529 R9 2.08055 0.00031 0.00120 -0.00229 -0.00110 2.07946 R10 2.08170 -0.00127 0.00116 -0.00684 -0.00569 2.07602 R11 2.90987 0.00064 0.00015 0.00170 0.00185 2.91172 R12 2.07689 -0.00026 0.00144 -0.00463 -0.00319 2.07370 R13 2.78059 0.00131 -0.00224 0.00915 0.00691 2.78749 R14 2.92683 -0.00328 -0.00055 -0.00940 -0.00995 2.91688 R15 2.08005 -0.00084 0.00115 -0.00554 -0.00439 2.07566 R16 2.07688 -0.00039 0.00131 -0.00467 -0.00335 2.07352 R17 2.89434 0.00459 0.00107 0.01249 0.01356 2.90790 R18 2.69123 -0.00035 -0.00110 0.00220 0.00109 2.69233 R19 2.08879 -0.00073 0.00099 -0.00483 -0.00383 2.08495 R20 2.89980 0.00062 0.00044 0.00087 0.00131 2.90110 R21 2.90333 0.00020 0.00021 0.00009 0.00030 2.90363 R22 2.08094 -0.00033 0.00133 -0.00454 -0.00321 2.07773 R23 2.07403 -0.00033 0.00135 -0.00459 -0.00324 2.07078 R24 2.06805 -0.00128 0.00156 -0.00793 -0.00637 2.06168 R25 2.07562 0.00001 0.00125 -0.00334 -0.00209 2.07353 R26 2.07173 -0.00010 0.00144 -0.00414 -0.00270 2.06903 R27 2.07569 -0.00006 0.00125 -0.00352 -0.00227 2.07341 R28 2.07237 -0.00095 0.00136 -0.00640 -0.00505 2.06732 R29 1.83224 0.00568 -0.00213 0.01471 0.01258 1.84483 R30 1.92747 0.00037 0.00001 0.00076 0.00077 1.92824 R31 1.92265 0.00095 0.00015 0.00162 0.00176 1.92441 A1 1.94754 -0.00064 -0.00045 -0.00234 -0.00279 1.94475 A2 1.93972 0.00015 0.00003 0.00074 0.00077 1.94049 A3 1.94087 0.00001 -0.00003 0.00001 -0.00002 1.94086 A4 1.87761 0.00029 0.00006 0.00177 0.00183 1.87944 A5 1.87706 0.00035 0.00010 0.00184 0.00195 1.87901 A6 1.87780 -0.00012 0.00031 -0.00192 -0.00161 1.87618 A7 1.97079 -0.00031 -0.00077 0.00219 0.00142 1.97221 A8 1.90774 0.00022 -0.00012 0.00309 0.00298 1.91072 A9 1.89380 0.00084 0.00016 0.00759 0.00776 1.90156 A10 1.90594 0.00012 0.00022 -0.00104 -0.00083 1.90511 A11 1.92138 -0.00045 -0.00002 -0.00418 -0.00422 1.91716 A12 1.86093 -0.00042 0.00060 -0.00819 -0.00762 1.85331 A13 2.01063 -0.00285 -0.00136 -0.00896 -0.01031 2.00032 A14 1.90989 0.00031 -0.00010 0.00097 0.00086 1.91075 A15 1.88319 0.00260 0.00054 0.01686 0.01737 1.90055 A16 1.89433 0.00148 0.00070 0.00391 0.00462 1.89895 A17 1.90527 -0.00083 -0.00030 -0.01000 -0.01024 1.89503 A18 1.85431 -0.00057 0.00065 -0.00243 -0.00182 1.85250 A19 1.92758 0.00141 0.00059 0.00801 0.00866 1.93624 A20 1.87070 0.00125 0.00089 0.00985 0.01066 1.88136 A21 2.02711 -0.00326 -0.00402 -0.00907 -0.01313 2.01397 A22 1.87538 -0.00099 0.00124 -0.00356 -0.00234 1.87304 A23 1.90984 0.00170 0.00024 0.00714 0.00749 1.91733 A24 1.84542 -0.00010 0.00134 -0.01312 -0.01176 1.83367 A25 2.00534 -0.00538 -0.00042 -0.02345 -0.02387 1.98147 A26 1.90184 0.00275 -0.00019 0.01730 0.01710 1.91895 A27 1.87559 0.00118 0.00061 -0.00009 0.00047 1.87606 A28 1.90334 0.00074 -0.00034 0.00129 0.00106 1.90440 A29 1.91219 0.00189 -0.00012 0.00603 0.00583 1.91802 A30 1.86003 -0.00090 0.00053 0.00054 0.00103 1.86106 A31 1.96981 0.00272 0.00064 0.01130 0.01202 1.98183 A32 1.95364 -0.00510 -0.00231 -0.02644 -0.02879 1.92485 A33 1.89336 -0.00023 0.00047 -0.00780 -0.00738 1.88598 A34 1.87167 0.00253 0.00164 0.01073 0.01243 1.88410 A35 1.87647 -0.00082 0.00115 0.00527 0.00640 1.88287 A36 1.89625 0.00103 -0.00167 0.00832 0.00640 1.90265 A37 1.93104 0.00046 0.00050 0.00336 0.00385 1.93489 A38 1.95349 0.00089 0.00002 0.00691 0.00692 1.96041 A39 1.86735 -0.00071 0.00089 -0.00991 -0.00901 1.85834 A40 1.93238 -0.00101 -0.00100 -0.00034 -0.00137 1.93102 A41 1.88414 0.00030 -0.00010 0.00035 0.00027 1.88442 A42 1.89253 0.00006 -0.00029 -0.00102 -0.00129 1.89123 A43 1.93537 -0.00018 0.00027 -0.00079 -0.00053 1.93484 A44 1.94419 -0.00123 0.00035 -0.00736 -0.00702 1.93716 A45 1.93663 -0.00011 0.00016 -0.00284 -0.00269 1.93394 A46 1.88441 0.00113 -0.00092 0.01242 0.01151 1.89592 A47 1.87955 -0.00002 0.00000 -0.00163 -0.00163 1.87792 A48 1.88117 0.00050 0.00010 0.00081 0.00089 1.88206 A49 1.92911 -0.00014 0.00054 -0.00204 -0.00150 1.92761 A50 1.93989 -0.00011 -0.00004 -0.00167 -0.00171 1.93818 A51 1.96492 -0.00032 -0.00047 0.00036 -0.00011 1.96481 A52 1.87618 -0.00008 0.00021 -0.00284 -0.00263 1.87355 A53 1.86868 0.00049 -0.00046 0.00626 0.00580 1.87448 A54 1.88124 0.00019 0.00022 0.00009 0.00032 1.88156 A55 1.82963 -0.00299 0.00104 -0.02030 -0.01926 1.81037 A56 1.92845 -0.00024 0.00028 -0.00504 -0.00482 1.92363 A57 1.94382 -0.00231 -0.00007 -0.01613 -0.01626 1.92756 A58 1.85793 0.00070 -0.00063 0.00016 -0.00059 1.85733 D1 -3.13951 -0.00011 0.00001 -0.00176 -0.00174 -3.14125 D2 -1.01427 -0.00001 -0.00030 0.00060 0.00029 -1.01398 D3 1.00869 0.00008 0.00043 -0.00329 -0.00286 1.00583 D4 -1.04372 -0.00007 -0.00019 -0.00059 -0.00078 -1.04450 D5 1.08152 0.00002 -0.00051 0.00176 0.00125 1.08277 D6 3.10447 0.00011 0.00023 -0.00213 -0.00190 3.10257 D7 1.04781 -0.00012 0.00020 -0.00253 -0.00232 1.04550 D8 -3.11013 -0.00002 -0.00012 -0.00017 -0.00029 -3.11042 D9 -1.08718 0.00006 0.00062 -0.00406 -0.00344 -1.09061 D10 3.09772 -0.00042 -0.00027 0.01518 0.01489 3.11261 D11 -1.04594 -0.00028 -0.00039 0.01465 0.01424 -1.03170 D12 0.96451 0.00061 0.00062 0.02142 0.02208 0.98659 D13 0.97146 -0.00057 0.00024 0.01050 0.01073 0.98219 D14 3.11099 -0.00043 0.00012 0.00997 0.01008 3.12106 D15 -1.16175 0.00046 0.00114 0.01674 0.01792 -1.14383 D16 -1.06601 0.00012 -0.00060 0.02343 0.02280 -1.04321 D17 1.07352 0.00026 -0.00072 0.02289 0.02215 1.09567 D18 3.08397 0.00115 0.00030 0.02966 0.02999 3.11395 D19 -2.99557 -0.00027 -0.00205 -0.01348 -0.01560 -3.01118 D20 -0.95772 0.00002 0.00032 -0.00780 -0.00745 -0.96517 D21 1.10011 -0.00120 0.00019 -0.02292 -0.02274 1.07737 D22 1.13979 0.00019 -0.00150 -0.01147 -0.01303 1.12676 D23 -3.10554 0.00048 0.00087 -0.00580 -0.00488 -3.11042 D24 -1.04771 -0.00074 0.00074 -0.02092 -0.02017 -1.06788 D25 -0.87426 0.00051 -0.00250 -0.00535 -0.00789 -0.88215 D26 1.16360 0.00080 -0.00013 0.00032 0.00026 1.16386 D27 -3.06176 -0.00042 -0.00026 -0.01479 -0.01503 -3.07679 D28 -2.97454 0.00161 0.00128 0.06395 0.06524 -2.90931 D29 -0.83322 0.00091 0.00040 0.06243 0.06273 -0.77049 D30 1.17576 0.00187 0.00126 0.07182 0.07302 1.24879 D31 1.27369 -0.00008 -0.00089 0.04991 0.04910 1.32279 D32 -2.86817 -0.00078 -0.00177 0.04840 0.04660 -2.82158 D33 -0.85919 0.00018 -0.00091 0.05779 0.05689 -0.80230 D34 -0.72208 -0.00029 -0.00331 0.06361 0.06039 -0.66169 D35 1.41924 -0.00099 -0.00419 0.06209 0.05788 1.47713 D36 -2.85496 -0.00003 -0.00333 0.07148 0.06818 -2.78679 D37 1.07218 0.00022 -0.00108 0.01046 0.00932 1.08150 D38 -0.98895 0.00095 -0.00044 0.02371 0.02315 -0.96580 D39 -1.12431 -0.00059 0.00090 0.00055 0.00150 -1.12281 D40 3.09775 0.00014 0.00155 0.01380 0.01533 3.11308 D41 -3.13931 -0.00020 -0.00142 0.00816 0.00685 -3.13247 D42 1.08275 0.00053 -0.00078 0.02140 0.02067 1.10342 D43 -2.81131 0.00068 -0.00167 0.14858 0.14693 -2.66438 D44 -0.69773 0.00220 -0.00079 0.15133 0.15046 -0.54727 D45 1.39441 0.00018 -0.00388 0.14023 0.13646 1.53087 D46 1.33135 0.00031 -0.00088 0.14151 0.14061 1.47197 D47 -2.83825 0.00183 0.00000 0.14426 0.14415 -2.69410 D48 -0.74611 -0.00019 -0.00309 0.13317 0.13015 -0.61597 D49 -0.69832 -0.00009 -0.00126 0.13674 0.13548 -0.56284 D50 1.41526 0.00143 -0.00038 0.13949 0.13901 1.55427 D51 -2.77579 -0.00059 -0.00347 0.12840 0.12501 -2.65078 D52 -3.13995 -0.00107 -0.00013 -0.01508 -0.01522 3.12801 D53 -0.97582 -0.00140 -0.00104 -0.00802 -0.00905 -0.98487 D54 1.09498 -0.00126 -0.00083 -0.01154 -0.01237 1.08261 D55 0.98370 0.00181 0.00120 0.00337 0.00455 0.98825 D56 -3.13535 0.00148 0.00029 0.01043 0.01072 -3.12463 D57 -1.06456 0.00161 0.00050 0.00691 0.00740 -1.05715 D58 -1.05271 -0.00026 0.00169 -0.01444 -0.01276 -1.06547 D59 1.11143 -0.00059 0.00077 -0.00739 -0.00659 1.10484 D60 -3.10096 -0.00046 0.00099 -0.01090 -0.00990 -3.11087 D61 1.14704 -0.00143 -0.00394 0.00849 0.00451 1.15155 D62 -2.96674 0.00044 -0.00354 0.01303 0.00940 -2.95735 D63 -0.94341 0.00134 -0.00222 0.02909 0.02699 -0.91641 D64 -3.12772 0.00030 -0.00071 0.03320 0.03250 -3.09522 D65 -1.02852 0.00078 -0.00146 0.04346 0.04199 -0.98653 D66 1.06742 0.00052 -0.00100 0.03764 0.03665 1.10407 D67 0.97927 -0.00045 -0.00037 0.02212 0.02176 1.00103 D68 3.07847 0.00004 -0.00113 0.03238 0.03125 3.10972 D69 -1.10877 -0.00023 -0.00066 0.02656 0.02591 -1.08286 D70 -1.08981 -0.00013 0.00060 0.02334 0.02394 -1.06586 D71 1.00939 0.00036 -0.00016 0.03360 0.03343 1.04282 D72 3.10533 0.00009 0.00031 0.02778 0.02810 3.13343 D73 -3.09514 -0.00008 0.00008 -0.00315 -0.00307 -3.09820 D74 -1.01329 -0.00034 0.00068 -0.00911 -0.00843 -1.02173 D75 1.09922 -0.00040 0.00061 -0.00994 -0.00933 1.08989 D76 -0.93175 0.00041 0.00001 0.00599 0.00600 -0.92575 D77 1.15009 0.00015 0.00061 0.00002 0.00063 1.15073 D78 -3.02058 0.00010 0.00054 -0.00080 -0.00026 -3.02084 D79 1.13224 0.00023 -0.00084 0.00560 0.00476 1.13699 D80 -3.06910 -0.00003 -0.00024 -0.00037 -0.00061 -3.06972 D81 -0.95659 -0.00008 -0.00031 -0.00120 -0.00151 -0.95810 Item Value Threshold Converged? Maximum Force 0.005679 0.000450 NO RMS Force 0.001301 0.000300 NO Maximum Displacement 0.475519 0.001800 NO RMS Displacement 0.120532 0.001200 NO Predicted change in Energy=-1.462370D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002515 0.007502 -0.020647 2 6 0 0.022955 0.093395 1.509280 3 6 0 1.431761 -0.054775 2.099356 4 6 0 1.500759 0.066260 3.635760 5 6 0 2.962955 0.091309 4.121012 6 6 0 3.110642 -0.116304 5.643387 7 6 0 4.372927 0.536718 6.233369 8 6 0 4.448244 0.309350 7.749767 9 1 0 5.322039 0.814045 8.177050 10 1 0 3.551954 0.684213 8.246159 11 1 0 4.537406 -0.759861 7.979620 12 6 0 5.658007 0.047269 5.547843 13 1 0 6.538012 0.496674 6.019436 14 1 0 5.760680 -1.041679 5.634488 15 1 0 5.690287 0.302769 4.484610 16 1 0 4.276364 1.617634 6.056836 17 8 0 1.980003 0.417200 6.326651 18 1 0 1.242900 -0.152469 6.034757 19 1 0 3.168526 -1.201018 5.836621 20 1 0 3.545546 -0.677070 3.595041 21 1 0 3.389355 1.060511 3.833243 22 1 0 1.046677 1.024747 3.917365 23 7 0 0.741559 -0.952446 4.385233 24 1 0 1.108614 -1.883373 4.185672 25 1 0 -0.233124 -0.958044 4.090270 26 1 0 1.854350 -1.025936 1.800779 27 1 0 2.084518 0.710899 1.658299 28 1 0 -0.401828 1.054734 1.827746 29 1 0 -0.636513 -0.683504 1.919001 30 1 0 -1.013307 0.116571 -0.413754 31 1 0 0.619312 0.793863 -0.469568 32 1 0 0.391990 -0.955691 -0.368723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532473 0.000000 3 C 2.557545 1.534562 0.000000 4 C 3.951898 2.589703 1.542708 0.000000 5 C 5.091618 3.932525 2.540273 1.540816 0.000000 6 C 6.461971 5.164167 3.922063 2.579848 1.543548 7 C 7.648090 6.437065 5.107874 3.901058 2.578461 8 C 8.957397 7.653333 6.415520 5.066736 3.927021 9 H 9.805615 8.547443 7.268251 5.982029 4.747533 10 H 9.022004 7.628135 6.544044 5.083803 4.208954 11 H 9.228129 7.935592 6.687277 5.364030 4.253498 12 C 7.936892 6.932960 5.455605 4.575930 3.049769 13 H 8.912610 7.934111 6.461031 5.589372 4.068091 14 H 8.138661 7.157320 5.675445 4.834187 3.376616 15 H 7.261906 6.404302 4.894110 4.281194 2.759575 16 H 7.602244 6.410543 5.152705 3.996542 2.793229 17 O 6.660819 5.209794 4.288747 2.755672 2.436646 18 H 6.183209 4.693470 3.941141 2.422710 2.584654 19 H 6.766959 5.504181 4.277543 3.038294 2.157703 20 H 5.108318 4.165653 2.663158 2.176086 1.098391 21 H 5.237555 4.203423 2.842956 2.143438 1.097261 22 H 4.199167 2.777462 2.149142 1.097355 2.141238 23 N 4.569405 3.143451 2.550965 1.475078 2.468570 24 H 4.742571 3.499906 2.793010 2.063311 2.709637 25 H 4.229355 2.798680 2.747995 2.064493 3.364077 26 H 2.795510 2.166075 1.100401 2.164503 2.803698 27 H 2.765568 2.157211 1.098581 2.160251 2.687099 28 H 2.162578 1.098195 2.160285 2.804609 4.184378 29 H 2.155941 1.098335 2.169236 2.842066 4.290146 30 H 1.094679 2.184590 3.510476 4.766720 6.031202 31 H 1.095597 2.182232 2.824824 4.261464 5.201891 32 H 1.095714 2.182582 2.825631 4.278976 5.278616 6 7 8 9 10 6 C 0.000000 7 C 1.538792 0.000000 8 C 2.531245 1.535198 0.000000 9 H 3.489308 2.180738 1.095812 0.000000 10 H 2.758624 2.178779 1.090992 1.776184 0.000000 11 H 2.812082 2.181184 1.097267 1.769691 1.768477 12 C 2.554399 1.536533 2.526001 2.759266 3.481676 13 H 3.502002 2.175996 2.719607 2.496920 3.729612 14 H 2.806974 2.185372 2.832344 3.178166 3.831188 15 H 2.858838 2.201891 3.493418 3.745814 4.343641 16 H 2.129880 1.099485 2.146431 2.496897 2.487806 17 O 1.424717 2.397722 2.851158 3.840659 2.495363 18 H 1.908648 3.211152 3.664528 4.707753 3.304855 19 H 1.103311 2.151213 2.753002 3.765063 3.083340 20 H 2.167791 3.019704 4.364589 5.135577 4.846239 21 H 2.176970 2.646201 4.126094 4.760743 4.431915 22 H 2.922516 4.082400 5.173950 6.038876 5.013067 23 N 2.809739 4.338208 5.162532 6.203157 5.048141 24 H 3.042299 4.550345 5.353872 6.400008 5.389802 25 H 3.781728 5.295554 6.075642 7.120527 5.856214 26 H 4.143831 5.332258 6.625839 7.487805 6.881090 27 H 4.197395 5.118439 6.546330 7.279169 6.749369 28 H 5.316756 6.517372 7.690848 8.551856 7.547563 29 H 5.313561 6.722886 7.799894 8.769844 7.710177 30 H 7.331449 8.565762 9.823889 10.696961 9.806015 31 H 6.663584 7.686684 9.080361 9.842766 9.196538 32 H 6.651399 7.852564 9.163155 10.023352 9.321527 11 12 13 14 15 11 H 0.000000 12 C 2.796559 0.000000 13 H 3.069792 1.094885 0.000000 14 H 2.659974 1.097203 1.766058 0.000000 15 H 3.830589 1.093978 1.764066 1.770512 0.000000 16 H 3.068831 2.152687 2.524480 3.074657 2.489969 17 O 3.264673 3.777711 4.569041 4.111074 4.143961 18 H 3.873653 4.446364 5.334775 4.621823 4.731749 19 H 2.580871 2.799844 3.777435 2.604901 3.232427 20 H 4.496128 2.966579 4.026191 3.033002 2.520184 21 H 4.671640 3.018824 3.874454 3.645116 2.508533 22 H 5.645523 4.987814 5.903585 5.425905 4.733511 23 N 5.231172 5.150005 6.194306 5.173023 5.106402 24 H 5.235736 5.126389 6.205294 4.944617 5.085303 25 H 6.158269 6.151471 7.189309 6.190096 6.068933 26 H 6.741488 5.446106 6.484759 5.473298 4.866500 27 H 6.938220 5.323418 6.236908 5.691729 4.599584 28 H 8.095329 7.181623 8.126689 7.540738 6.688665 29 H 7.969088 7.302294 8.347466 7.406565 6.898077 30 H 10.100855 8.947171 9.927378 9.154762 8.304626 31 H 9.442155 7.883850 8.787861 8.189162 7.106324 32 H 9.322964 7.983897 8.982846 8.054115 7.294553 16 17 18 19 20 16 H 0.000000 17 O 2.605209 0.000000 18 H 3.512215 0.976241 0.000000 19 H 3.036544 2.066723 2.201533 0.000000 20 H 3.443863 3.333173 3.395526 2.332669 0.000000 21 H 2.457954 2.935508 3.305337 3.029324 1.760774 22 H 3.919149 2.654218 2.430575 3.624889 3.040463 23 N 4.679146 2.679324 1.900588 2.838747 2.926188 24 H 5.078675 3.261249 2.536371 2.726624 2.782561 25 H 5.553106 3.433749 2.570726 3.831449 3.821328 26 H 5.564947 4.752047 4.366164 4.248027 2.490227 27 H 4.997348 4.678749 4.539506 4.721110 2.795001 28 H 6.331472 5.130275 4.675619 5.822965 4.658780 29 H 6.822996 5.242622 4.555616 5.485790 4.505415 30 H 8.491310 7.381284 6.837116 7.634851 6.122372 31 H 7.526392 6.941322 6.602322 7.088446 5.219918 32 H 7.937139 7.016741 6.509514 6.802620 5.072866 21 22 23 24 25 21 H 0.000000 22 H 2.344460 0.000000 23 N 3.371574 2.054578 0.000000 24 H 3.740647 2.921127 1.020382 0.000000 25 H 4.154875 2.366273 1.018353 1.632665 0.000000 26 H 3.292478 3.055744 2.814801 2.641786 3.099020 27 H 2.560314 2.505792 3.465028 3.751033 3.751176 28 H 4.288953 2.542749 3.446280 4.058783 3.032944 29 H 4.786807 3.121651 2.837906 3.102088 2.225422 30 H 6.189623 4.881281 5.220405 5.445828 4.695712 31 H 5.124297 4.413743 5.160778 5.392427 4.958624 32 H 5.541280 4.766686 4.766792 4.702835 4.502598 26 27 28 29 30 26 H 0.000000 27 H 1.757803 0.000000 28 H 3.069243 2.515720 0.000000 29 H 2.517068 3.068604 1.756381 0.000000 30 H 3.799070 3.774009 2.505669 2.494763 0.000000 31 H 3.160927 2.584865 2.527534 3.076519 1.768413 32 H 2.617282 3.122657 3.081628 2.523011 1.768229 31 32 31 H 0.000000 32 H 1.767140 0.000000 Stoichiometry C9H21NO Framework group C1[X(C9H21NO)] Deg. of freedom 90 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 4.848995 0.731615 -0.129071 2 6 0 3.616940 -0.170136 -0.260823 3 6 0 2.302095 0.564395 0.033332 4 6 0 1.033874 -0.299088 -0.127787 5 6 0 -0.238007 0.560589 0.004084 6 6 0 -1.527513 -0.269569 0.178874 7 6 0 -2.790645 0.440179 -0.339430 8 6 0 -4.030680 -0.445556 -0.153366 9 1 0 -4.922497 0.040256 -0.565015 10 1 0 -3.899897 -1.409717 -0.646877 11 1 0 -4.217846 -0.635494 0.911005 12 6 0 -3.001191 1.812116 0.319656 13 1 0 -3.929419 2.269707 -0.037802 14 1 0 -3.081826 1.717406 1.409785 15 1 0 -2.187683 2.510990 0.103858 16 1 0 -2.641909 0.593286 -1.417995 17 8 0 -1.410699 -1.513583 -0.505671 18 1 0 -0.706205 -1.981212 -0.017760 19 1 0 -1.665931 -0.463679 1.256119 20 1 0 -0.137189 1.251288 0.852160 21 1 0 -0.312286 1.180193 -0.898443 22 1 0 1.040649 -0.719000 -1.141600 23 7 0 0.945023 -1.466179 0.769910 24 1 0 0.924461 -1.161402 1.743494 25 1 0 1.769684 -2.055255 0.670079 26 1 0 2.328457 0.968374 1.056556 27 1 0 2.222011 1.432131 -0.635624 28 1 0 3.576557 -0.589009 -1.275193 29 1 0 3.726506 -1.025424 0.419485 30 1 0 5.771243 0.182609 -0.344419 31 1 0 4.795971 1.578147 -0.822543 32 1 0 4.934366 1.140437 0.883928 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5110683 0.4068359 0.3681633 Standard basis: 6-31G(d) (6D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 207 symmetry adapted basis functions of A symmetry. 207 basis functions, 392 primitive gaussians, 207 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 672.1690116840 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.04D-03 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-13362/385177/Gau-23276.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 -0.007599 0.001269 -0.004667 Ang= -1.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -485.581010792 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0097 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 -0.000161224 -0.000029136 0.000587261 2 6 0.000776242 0.000110307 -0.000660443 3 6 -0.001873277 -0.001775406 0.001573655 4 6 0.001371071 0.004353903 -0.002700306 5 6 0.000753499 0.000226057 -0.001039600 6 6 -0.003280284 0.002455395 0.003856641 7 6 0.000431981 -0.000932687 0.000456579 8 6 -0.000056075 0.000063883 -0.000175184 9 1 0.000599290 0.000266016 0.000054671 10 1 -0.001011981 0.000249033 -0.000027706 11 1 0.000314402 -0.000850419 0.000105146 12 6 -0.000939623 -0.000148442 0.000182236 13 1 0.000574458 0.000387052 0.000356167 14 1 0.000084851 -0.000771351 0.000176366 15 1 -0.000280696 0.000080915 -0.001189368 16 1 -0.000342516 0.000707980 -0.000355989 17 8 0.008066475 0.004611737 0.007420908 18 1 -0.003377541 -0.000803627 -0.003309041 19 1 0.001138293 -0.001335394 0.000504621 20 1 0.000246564 -0.000280770 -0.001204995 21 1 0.000314577 0.000288803 -0.000745472 22 1 0.000162815 -0.000185211 0.000740498 23 7 -0.003366711 -0.006017048 -0.002972020 24 1 -0.000232270 -0.000685152 -0.000794708 25 1 -0.000147792 -0.000101228 -0.000193184 26 1 0.000387030 -0.000491656 -0.000534519 27 1 0.000518956 0.000443272 0.000152804 28 1 -0.000365517 0.000717104 0.000149334 29 1 -0.000340052 -0.000512394 0.000123263 30 1 -0.000761001 0.000099505 -0.000215964 31 1 0.000458020 0.000561008 -0.000140066 32 1 0.000338037 -0.000702050 -0.000181585 ------------------------------------------------------------------- Cartesian Forces: Max 0.008066475 RMS 0.001804100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011787012 RMS 0.001923236 Search for a local minimum. Step number 3 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 2.40D-04 DEPred=-1.46D-03 R=-1.64D-01 Trust test=-1.64D-01 RLast= 4.79D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.48953. Iteration 1 RMS(Cart)= 0.05945044 RMS(Int)= 0.00096409 Iteration 2 RMS(Cart)= 0.00181641 RMS(Int)= 0.00001090 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00001089 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89595 -0.00004 0.00055 0.00000 0.00055 2.89650 R2 2.06864 0.00079 0.00206 0.00000 0.00206 2.07071 R3 2.07038 0.00072 0.00117 0.00000 0.00117 2.07155 R4 2.07060 0.00080 0.00141 0.00000 0.00141 2.07201 R5 2.89990 0.00021 0.00217 0.00000 0.00217 2.90207 R6 2.07529 0.00081 0.00151 0.00000 0.00151 2.07680 R7 2.07555 0.00061 0.00060 0.00000 0.00060 2.07616 R8 2.91529 -0.00068 0.00681 0.00000 0.00681 2.92210 R9 2.07946 0.00073 0.00054 0.00000 0.00054 2.07999 R10 2.07602 0.00056 0.00278 0.00000 0.00278 2.07880 R11 2.91172 0.00473 -0.00091 0.00000 -0.00091 2.91081 R12 2.07370 -0.00004 0.00156 0.00000 0.00156 2.07526 R13 2.78749 0.00462 -0.00338 0.00000 -0.00338 2.78411 R14 2.91688 0.00759 0.00487 0.00000 0.00487 2.92175 R15 2.07566 0.00090 0.00215 0.00000 0.00215 2.07781 R16 2.07352 0.00057 0.00164 0.00000 0.00164 2.07516 R17 2.90790 -0.00107 -0.00664 0.00000 -0.00664 2.90126 R18 2.69233 -0.00033 -0.00054 0.00000 -0.00054 2.69179 R19 2.08495 0.00146 0.00188 0.00000 0.00188 2.08683 R20 2.90110 -0.00001 -0.00064 0.00000 -0.00064 2.90046 R21 2.90363 -0.00012 -0.00015 0.00000 -0.00015 2.90348 R22 2.07773 0.00079 0.00157 0.00000 0.00157 2.07930 R23 2.07078 0.00062 0.00159 0.00000 0.00159 2.07237 R24 2.06168 0.00090 0.00312 0.00000 0.00312 2.06479 R25 2.07353 0.00088 0.00102 0.00000 0.00102 2.07455 R26 2.06903 0.00078 0.00132 0.00000 0.00132 2.07035 R27 2.07341 0.00078 0.00111 0.00000 0.00111 2.07453 R28 2.06732 0.00117 0.00247 0.00000 0.00247 2.06979 R29 1.84483 0.00401 -0.00616 0.00000 -0.00616 1.83867 R30 1.92824 0.00070 -0.00038 0.00000 -0.00038 1.92787 R31 1.92441 0.00020 -0.00086 0.00000 -0.00086 1.92355 A1 1.94475 -0.00004 0.00136 0.00000 0.00136 1.94612 A2 1.94049 -0.00022 -0.00038 0.00000 -0.00038 1.94011 A3 1.94086 -0.00005 0.00001 0.00000 0.00001 1.94087 A4 1.87944 0.00013 -0.00089 0.00000 -0.00089 1.87854 A5 1.87901 0.00009 -0.00095 0.00000 -0.00095 1.87805 A6 1.87618 0.00011 0.00079 0.00000 0.00079 1.87697 A7 1.97221 0.00008 -0.00069 0.00000 -0.00069 1.97151 A8 1.91072 -0.00009 -0.00146 0.00000 -0.00146 1.90926 A9 1.90156 -0.00008 -0.00380 0.00000 -0.00380 1.89776 A10 1.90511 0.00007 0.00041 0.00000 0.00041 1.90552 A11 1.91716 -0.00003 0.00207 0.00000 0.00207 1.91923 A12 1.85331 0.00004 0.00373 0.00000 0.00373 1.85705 A13 2.00032 0.00058 0.00505 0.00000 0.00504 2.00536 A14 1.91075 -0.00027 -0.00042 0.00000 -0.00042 1.91033 A15 1.90055 0.00007 -0.00850 0.00000 -0.00849 1.89206 A16 1.89895 0.00016 -0.00226 0.00000 -0.00226 1.89669 A17 1.89503 -0.00061 0.00501 0.00000 0.00500 1.90003 A18 1.85250 0.00002 0.00089 0.00000 0.00090 1.85340 A19 1.93624 -0.00094 -0.00424 0.00000 -0.00424 1.93200 A20 1.88136 0.00136 -0.00522 0.00000 -0.00520 1.87616 A21 2.01397 -0.00553 0.00643 0.00000 0.00644 2.02041 A22 1.87304 -0.00114 0.00114 0.00000 0.00116 1.87420 A23 1.91733 0.00522 -0.00366 0.00000 -0.00368 1.91365 A24 1.83367 0.00128 0.00575 0.00000 0.00575 1.83942 A25 1.98147 0.01179 0.01169 0.00000 0.01169 1.99315 A26 1.91895 -0.00640 -0.00837 0.00000 -0.00837 1.91058 A27 1.87606 -0.00136 -0.00023 0.00000 -0.00021 1.87584 A28 1.90440 -0.00078 -0.00052 0.00000 -0.00054 1.90385 A29 1.91802 -0.00536 -0.00286 0.00000 -0.00284 1.91518 A30 1.86106 0.00148 -0.00050 0.00000 -0.00049 1.86057 A31 1.98183 -0.00233 -0.00588 0.00000 -0.00590 1.97592 A32 1.92485 0.00546 0.01410 0.00000 0.01411 1.93896 A33 1.88598 -0.00050 0.00361 0.00000 0.00364 1.88963 A34 1.88410 -0.00399 -0.00608 0.00000 -0.00610 1.87800 A35 1.88287 0.00049 -0.00314 0.00000 -0.00313 1.87974 A36 1.90265 0.00090 -0.00313 0.00000 -0.00306 1.89959 A37 1.93489 0.00024 -0.00188 0.00000 -0.00188 1.93301 A38 1.96041 -0.00084 -0.00339 0.00000 -0.00338 1.95702 A39 1.85834 -0.00004 0.00441 0.00000 0.00441 1.86275 A40 1.93102 0.00051 0.00067 0.00000 0.00068 1.93169 A41 1.88442 -0.00007 -0.00013 0.00000 -0.00013 1.88428 A42 1.89123 0.00021 0.00063 0.00000 0.00063 1.89186 A43 1.93484 -0.00015 0.00026 0.00000 0.00026 1.93510 A44 1.93716 -0.00058 0.00344 0.00000 0.00344 1.94061 A45 1.93394 0.00002 0.00132 0.00000 0.00132 1.93526 A46 1.89592 0.00044 -0.00563 0.00000 -0.00563 1.89029 A47 1.87792 0.00003 0.00080 0.00000 0.00080 1.87872 A48 1.88206 0.00029 -0.00044 0.00000 -0.00043 1.88163 A49 1.92761 -0.00003 0.00073 0.00000 0.00074 1.92835 A50 1.93818 -0.00003 0.00084 0.00000 0.00084 1.93902 A51 1.96481 -0.00025 0.00006 0.00000 0.00006 1.96486 A52 1.87355 0.00004 0.00129 0.00000 0.00129 1.87484 A53 1.87448 0.00022 -0.00284 0.00000 -0.00284 1.87164 A54 1.88156 0.00007 -0.00016 0.00000 -0.00016 1.88140 A55 1.81037 -0.00031 0.00943 0.00000 0.00943 1.81980 A56 1.92363 -0.00022 0.00236 0.00000 0.00238 1.92600 A57 1.92756 -0.00014 0.00796 0.00000 0.00798 1.93554 A58 1.85733 -0.00021 0.00029 0.00000 0.00032 1.85765 D1 -3.14125 -0.00002 0.00085 0.00000 0.00085 -3.14039 D2 -1.01398 0.00006 -0.00014 0.00000 -0.00014 -1.01412 D3 1.00583 0.00002 0.00140 0.00000 0.00140 1.00723 D4 -1.04450 -0.00003 0.00038 0.00000 0.00038 -1.04412 D5 1.08277 0.00004 -0.00061 0.00000 -0.00061 1.08215 D6 3.10257 0.00000 0.00093 0.00000 0.00093 3.10350 D7 1.04550 -0.00007 0.00113 0.00000 0.00113 1.04663 D8 -3.11042 0.00000 0.00014 0.00000 0.00014 -3.11028 D9 -1.09061 -0.00004 0.00168 0.00000 0.00168 -1.08893 D10 3.11261 -0.00025 -0.00729 0.00000 -0.00728 3.10533 D11 -1.03170 0.00017 -0.00697 0.00000 -0.00697 -1.03867 D12 0.98659 0.00009 -0.01081 0.00000 -0.01082 0.97577 D13 0.98219 -0.00024 -0.00525 0.00000 -0.00525 0.97694 D14 3.12106 0.00018 -0.00493 0.00000 -0.00493 3.11613 D15 -1.14383 0.00010 -0.00877 0.00000 -0.00878 -1.15261 D16 -1.04321 -0.00031 -0.01116 0.00000 -0.01115 -1.05436 D17 1.09567 0.00011 -0.01084 0.00000 -0.01084 1.08483 D18 3.11395 0.00003 -0.01468 0.00000 -0.01469 3.09927 D19 -3.01118 0.00106 0.00764 0.00000 0.00766 -3.00352 D20 -0.96517 -0.00002 0.00365 0.00000 0.00364 -0.96153 D21 1.07737 -0.00080 0.01113 0.00000 0.01114 1.08851 D22 1.12676 0.00088 0.00638 0.00000 0.00639 1.13315 D23 -3.11042 -0.00021 0.00239 0.00000 0.00238 -3.10804 D24 -1.06788 -0.00098 0.00987 0.00000 0.00988 -1.05800 D25 -0.88215 0.00109 0.00386 0.00000 0.00387 -0.87828 D26 1.16386 0.00000 -0.00013 0.00000 -0.00015 1.16371 D27 -3.07679 -0.00077 0.00736 0.00000 0.00735 -3.06943 D28 -2.90931 -0.00123 -0.03194 0.00000 -0.03194 -2.94125 D29 -0.77049 0.00132 -0.03071 0.00000 -0.03069 -0.80118 D30 1.24879 -0.00103 -0.03575 0.00000 -0.03574 1.21305 D31 1.32279 -0.00167 -0.02404 0.00000 -0.02406 1.29873 D32 -2.82158 0.00088 -0.02281 0.00000 -0.02280 -2.84438 D33 -0.80230 -0.00148 -0.02785 0.00000 -0.02785 -0.83016 D34 -0.66169 -0.00517 -0.02956 0.00000 -0.02958 -0.69127 D35 1.47713 -0.00262 -0.02834 0.00000 -0.02833 1.44880 D36 -2.78679 -0.00498 -0.03337 0.00000 -0.03338 -2.82016 D37 1.08150 -0.00066 -0.00456 0.00000 -0.00456 1.07694 D38 -0.96580 -0.00018 -0.01133 0.00000 -0.01131 -0.97711 D39 -1.12281 0.00057 -0.00073 0.00000 -0.00074 -1.12355 D40 3.11308 0.00105 -0.00750 0.00000 -0.00749 3.10558 D41 -3.13247 -0.00121 -0.00335 0.00000 -0.00338 -3.13584 D42 1.10342 -0.00073 -0.01012 0.00000 -0.01013 1.09329 D43 -2.66438 -0.00228 -0.07193 0.00000 -0.07194 -2.73631 D44 -0.54727 -0.00505 -0.07365 0.00000 -0.07364 -0.62090 D45 1.53087 -0.00111 -0.06680 0.00000 -0.06683 1.46404 D46 1.47197 -0.00162 -0.06883 0.00000 -0.06883 1.40314 D47 -2.69410 -0.00440 -0.07056 0.00000 -0.07053 -2.76464 D48 -0.61597 -0.00045 -0.06371 0.00000 -0.06373 -0.67969 D49 -0.56284 0.00009 -0.06632 0.00000 -0.06632 -0.62916 D50 1.55427 -0.00268 -0.06805 0.00000 -0.06803 1.48625 D51 -2.65078 0.00126 -0.06120 0.00000 -0.06122 -2.71200 D52 3.12801 0.00136 0.00745 0.00000 0.00746 3.13546 D53 -0.98487 0.00159 0.00443 0.00000 0.00443 -0.98044 D54 1.08261 0.00134 0.00605 0.00000 0.00605 1.08866 D55 0.98825 -0.00119 -0.00223 0.00000 -0.00222 0.98602 D56 -3.12463 -0.00096 -0.00525 0.00000 -0.00525 -3.12988 D57 -1.05715 -0.00121 -0.00362 0.00000 -0.00362 -1.06078 D58 -1.06547 -0.00038 0.00625 0.00000 0.00625 -1.05922 D59 1.10484 -0.00015 0.00322 0.00000 0.00322 1.10806 D60 -3.11087 -0.00039 0.00485 0.00000 0.00485 -3.10602 D61 1.15155 0.00017 -0.00221 0.00000 -0.00221 1.14934 D62 -2.95735 -0.00187 -0.00460 0.00000 -0.00458 -2.96193 D63 -0.91641 -0.00300 -0.01321 0.00000 -0.01323 -0.92965 D64 -3.09522 -0.00015 -0.01591 0.00000 -0.01591 -3.11113 D65 -0.98653 -0.00009 -0.02055 0.00000 -0.02055 -1.00708 D66 1.10407 -0.00010 -0.01794 0.00000 -0.01794 1.08613 D67 1.00103 0.00039 -0.01065 0.00000 -0.01065 0.99038 D68 3.10972 0.00045 -0.01530 0.00000 -0.01529 3.09442 D69 -1.08286 0.00044 -0.01268 0.00000 -0.01269 -1.09555 D70 -1.06586 -0.00011 -0.01172 0.00000 -0.01172 -1.07759 D71 1.04282 -0.00005 -0.01637 0.00000 -0.01636 1.02646 D72 3.13343 -0.00006 -0.01375 0.00000 -0.01376 3.11967 D73 -3.09820 -0.00024 0.00150 0.00000 0.00150 -3.09670 D74 -1.02173 -0.00023 0.00413 0.00000 0.00413 -1.01760 D75 1.08989 -0.00033 0.00457 0.00000 0.00457 1.09446 D76 -0.92575 -0.00016 -0.00294 0.00000 -0.00294 -0.92869 D77 1.15073 -0.00015 -0.00031 0.00000 -0.00031 1.15041 D78 -3.02084 -0.00025 0.00013 0.00000 0.00013 -3.02071 D79 1.13699 0.00018 -0.00233 0.00000 -0.00233 1.13467 D80 -3.06972 0.00019 0.00030 0.00000 0.00030 -3.06942 D81 -0.95810 0.00009 0.00074 0.00000 0.00074 -0.95736 Item Value Threshold Converged? Maximum Force 0.011787 0.000450 NO RMS Force 0.001923 0.000300 NO Maximum Displacement 0.231430 0.001800 NO RMS Displacement 0.059284 0.001200 NO Predicted change in Energy=-9.838407D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032729 0.028178 -0.037602 2 6 0 0.022547 0.068074 1.494607 3 6 0 1.426787 -0.044020 2.106122 4 6 0 1.473604 0.042055 3.649326 5 6 0 2.929579 0.117514 4.146395 6 6 0 3.089139 -0.074854 5.672186 7 6 0 4.381239 0.540628 6.227834 8 6 0 4.477900 0.325203 7.744423 9 1 0 5.384936 0.790917 8.148206 10 1 0 3.614269 0.752269 8.259809 11 1 0 4.517603 -0.744979 7.985905 12 6 0 5.632229 -0.004327 5.521615 13 1 0 6.539223 0.417370 5.968647 14 1 0 5.695823 -1.096114 5.617034 15 1 0 5.652620 0.240167 4.454161 16 1 0 4.321611 1.623507 6.042053 17 8 0 1.997001 0.505323 6.379038 18 1 0 1.228753 -0.030002 6.114624 19 1 0 3.115412 -1.158415 5.883589 20 1 0 3.534822 -0.637095 3.623700 21 1 0 3.327990 1.097747 3.852624 22 1 0 0.977764 0.976865 3.943051 23 7 0 0.758117 -1.023901 4.372095 24 1 0 1.165087 -1.934062 4.155866 25 1 0 -0.216621 -1.068053 4.082180 26 1 0 1.888826 -0.992331 1.791903 27 1 0 2.053499 0.756550 1.686077 28 1 0 -0.444587 1.003819 1.832179 29 1 0 -0.613904 -0.747452 1.864592 30 1 0 -0.979779 0.110997 -0.448311 31 1 0 0.627088 0.851330 -0.450940 32 1 0 0.464781 -0.909414 -0.407028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532761 0.000000 3 C 2.558156 1.535711 0.000000 4 C 3.958503 2.597895 1.546311 0.000000 5 C 5.089750 3.935132 2.539132 1.540336 0.000000 6 C 6.477186 5.184264 3.934613 2.591445 1.546125 7 C 7.643810 6.451740 5.104812 3.918114 2.572689 8 C 8.967033 7.679615 6.421530 5.086825 3.922529 9 H 9.809961 8.576019 7.271233 6.008264 4.743072 10 H 9.066354 7.690030 6.579287 5.132583 4.218043 11 H 9.224345 7.937477 6.679546 5.356424 4.243530 12 C 7.890523 6.905836 5.417832 4.560896 3.034862 13 H 8.863462 7.912403 6.424094 5.583960 4.054632 14 H 8.081434 7.108854 5.626550 4.795251 3.359728 15 H 7.197503 6.362885 4.842696 4.260420 2.743121 16 H 7.609323 6.448302 5.162578 4.041940 2.792721 17 O 6.727503 5.286523 4.345657 2.817782 2.450468 18 H 6.267674 4.775889 4.013415 2.478475 2.605474 19 H 6.780224 5.507563 4.285159 3.021356 2.163416 20 H 5.110027 4.167299 2.664318 2.170373 1.099529 21 H 5.209278 4.188846 2.822848 2.143493 1.098130 22 H 4.199845 2.780867 2.148985 1.098181 2.142292 23 N 4.591131 3.164398 2.557718 1.473289 2.463538 24 H 4.766319 3.520831 2.800392 2.063203 2.706009 25 H 4.270422 2.836111 2.766630 2.067986 3.362777 26 H 2.798861 2.166990 1.100685 2.166191 2.803312 27 H 2.754107 2.153005 1.100054 2.168209 2.688690 28 H 2.162356 1.098994 2.162188 2.811845 4.186423 29 H 2.153619 1.098654 2.171997 2.857671 4.302449 30 H 1.095771 2.186648 3.512937 4.776450 6.032782 31 H 1.096217 2.182685 2.824843 4.264235 5.193789 32 H 1.096460 2.183407 2.826709 4.286843 5.278587 6 7 8 9 10 6 C 0.000000 7 C 1.535280 0.000000 8 C 2.526433 1.534860 0.000000 9 H 3.485816 2.181257 1.096652 0.000000 10 H 2.766891 2.182192 1.092642 1.774601 0.000000 11 H 2.800513 2.182246 1.097807 1.771323 1.769969 12 C 2.548519 1.536456 2.526250 2.755458 3.484582 13 H 3.497607 2.176985 2.722302 2.494473 3.730541 14 H 2.800146 2.186352 2.833596 3.172440 3.838444 15 H 2.855566 2.202862 3.494713 3.744456 4.347423 16 H 2.130779 1.100317 2.146644 2.501948 2.485524 17 O 1.424434 2.389289 2.837530 3.832704 2.492757 18 H 1.912799 3.205714 3.652310 4.699279 3.302189 19 H 1.104303 2.146525 2.742298 3.752216 3.089660 20 H 2.170494 2.980766 4.335409 5.092474 4.840471 21 H 2.177808 2.657317 4.131006 4.772546 4.429965 22 H 2.924709 4.122399 5.208266 6.094347 5.063201 23 N 2.832772 4.361024 5.198987 6.241797 5.140692 24 H 3.075363 4.556399 5.381147 6.416495 5.482446 25 H 3.800344 5.322781 6.114876 7.166992 5.953308 26 H 4.164026 5.314092 6.623571 7.470298 6.917702 27 H 4.201530 5.108087 6.539674 7.270403 6.756477 28 H 5.328829 6.544076 7.723084 8.597724 7.606052 29 H 5.353755 6.756366 7.851717 8.822497 7.811876 30 H 7.351947 8.572982 9.846473 10.717835 9.866503 31 H 6.664247 7.667868 9.070255 9.827822 9.209247 32 H 6.673874 7.839812 9.169272 10.014543 9.369874 11 12 13 14 15 11 H 0.000000 12 C 2.804226 0.000000 13 H 3.083396 1.095584 0.000000 14 H 2.668904 1.097792 1.767934 0.000000 15 H 3.838227 1.095286 1.763841 1.771944 0.000000 16 H 3.070293 2.153699 2.525462 3.076596 2.491308 17 O 3.240172 3.769589 4.561572 4.102017 4.139929 18 H 3.850899 4.443300 5.331280 4.619406 4.732940 19 H 2.560626 2.792367 3.769989 2.594890 3.230591 20 H 4.472844 2.898550 3.954377 2.975568 2.438098 21 H 4.679191 3.051166 3.905443 3.678696 2.549744 22 H 5.642683 5.011850 5.945242 5.418444 4.760066 23 N 5.222180 5.110567 6.168260 5.092743 5.055765 24 H 5.227091 5.054157 6.139767 4.833708 4.995418 25 H 6.144618 6.116578 7.169844 6.108483 6.024765 26 H 6.733299 5.375869 6.407702 5.397742 4.772087 27 H 6.929231 5.300716 6.211052 5.670213 4.569750 28 H 8.096294 7.180250 8.138053 7.512622 6.680860 29 H 7.987668 7.276003 8.328703 7.349492 6.852049 30 H 10.103956 8.909095 9.889723 9.099956 8.248614 31 H 9.426806 7.839323 8.738007 8.142783 7.049078 32 H 9.321681 7.916471 8.905528 7.980475 7.201831 16 17 18 19 20 16 H 0.000000 17 O 2.601482 0.000000 18 H 3.507867 0.972981 0.000000 19 H 3.036300 2.065028 2.210470 0.000000 20 H 3.402616 3.355876 3.448365 2.356857 0.000000 21 H 2.461160 2.916379 3.285613 3.043070 1.762062 22 H 4.000659 2.682392 2.406762 3.590911 3.040624 23 N 4.742998 2.810905 2.060520 2.803489 2.901690 24 H 5.116410 3.403700 2.732441 2.718533 2.753355 25 H 5.628602 3.556851 2.701386 3.788889 3.803847 26 H 5.552012 4.826643 4.477465 4.274809 2.488167 27 H 4.987031 4.700021 4.572844 4.734328 2.809083 28 H 6.389343 5.184957 4.712557 5.810574 4.662387 29 H 6.887085 5.363440 4.687525 5.498092 4.507612 30 H 8.515707 7.458513 6.926010 7.646892 6.125565 31 H 7.510308 6.974596 6.651720 7.096273 5.222358 32 H 7.929785 7.099287 6.624875 6.830791 5.074059 21 22 23 24 25 21 H 0.000000 22 H 2.355069 0.000000 23 N 3.372757 2.058006 0.000000 24 H 3.736572 2.924701 1.020183 0.000000 25 H 4.160247 2.372257 1.017897 1.632336 0.000000 26 H 3.268974 3.055357 2.817249 2.645558 3.111915 27 H 2.536665 2.509916 3.473142 3.758794 3.771464 28 H 4.280579 2.545504 3.465447 4.076975 3.067105 29 H 4.784930 3.134751 2.871661 3.134133 2.275592 30 H 6.166733 4.885260 5.248294 5.475506 4.743198 31 H 5.086871 4.409750 5.176420 5.410223 4.994503 32 H 5.511016 4.769108 4.789485 4.728671 4.543398 26 27 28 29 30 26 H 0.000000 27 H 1.759802 0.000000 28 H 3.071003 2.514543 0.000000 29 H 2.515732 3.067398 1.759736 0.000000 30 H 3.803261 3.764722 2.506830 2.494057 0.000000 31 H 3.165662 2.571084 2.526732 3.075362 1.769216 32 H 2.621083 3.111358 3.082444 2.519930 1.769095 31 32 31 H 0.000000 32 H 1.768754 0.000000 Stoichiometry C9H21NO Framework group C1[X(C9H21NO)] Deg. of freedom 90 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 4.848893 0.747965 -0.162959 2 6 0 3.631601 -0.180320 -0.239400 3 6 0 2.304487 0.550045 0.013079 4 6 0 1.041898 -0.335069 -0.103196 5 6 0 -0.234172 0.524425 -0.028680 6 6 0 -1.537271 -0.289465 0.144581 7 6 0 -2.787518 0.460261 -0.336957 8 6 0 -4.044317 -0.400185 -0.147531 9 1 0 -4.934542 0.121271 -0.519323 10 1 0 -3.956120 -1.350558 -0.679397 11 1 0 -4.209013 -0.623829 0.914561 12 6 0 -2.950984 1.820096 0.359336 13 1 0 -3.873535 2.310930 0.030268 14 1 0 -3.012570 1.701255 1.448938 15 1 0 -2.124083 2.505157 0.143519 16 1 0 -2.655852 0.635841 -1.415166 17 8 0 -1.471603 -1.520435 -0.569151 18 1 0 -0.772639 -2.023301 -0.116087 19 1 0 -1.669259 -0.506953 1.219180 20 1 0 -0.145227 1.241352 0.800216 21 1 0 -0.287086 1.116956 -0.951716 22 1 0 1.060948 -0.808918 -1.093703 23 7 0 0.947758 -1.445955 0.859950 24 1 0 0.919214 -1.086630 1.814331 25 1 0 1.767577 -2.046569 0.802740 26 1 0 2.322767 1.008142 1.013740 27 1 0 2.223537 1.380971 -0.703250 28 1 0 3.598377 -0.657819 -1.228682 29 1 0 3.759042 -0.990278 0.491878 30 1 0 5.781606 0.203322 -0.347691 31 1 0 4.780974 1.551563 -0.905460 32 1 0 4.928712 1.216742 0.825020 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4704940 0.4049501 0.3676565 Standard basis: 6-31G(d) (6D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 207 symmetry adapted basis functions of A symmetry. 207 basis functions, 392 primitive gaussians, 207 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 670.6574900995 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.10D-03 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/385177/Gau-23276.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004318 0.000662 -0.002404 Ang= -0.57 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003297 -0.000606 0.002264 Ang= 0.46 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -485.581921808 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0098 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 -0.000120962 0.000025294 0.000009081 2 6 0.000538786 -0.000248064 -0.000170532 3 6 -0.001830452 -0.001566436 0.001310760 4 6 0.000949810 0.004774613 -0.002991652 5 6 0.000473896 0.000316383 -0.000364263 6 6 -0.002455134 0.000095852 0.001532643 7 6 0.001543692 -0.000048159 0.000873963 8 6 0.000095127 0.000779379 0.001320414 9 1 0.000356354 -0.000146544 -0.000253780 10 1 -0.000401183 -0.000300847 -0.000760648 11 1 0.000323828 -0.000461356 -0.000047833 12 6 0.000069979 0.000332234 -0.000426451 13 1 0.000200431 0.000030365 0.000377609 14 1 0.000032637 -0.000344755 0.000208405 15 1 -0.000372769 -0.000129093 -0.000185562 16 1 -0.000246530 0.000162226 -0.000344354 17 8 0.004100913 0.004082612 0.002282837 18 1 -0.003061923 -0.002837363 -0.002852738 19 1 0.000660219 -0.000440234 -0.000427648 20 1 0.000132144 0.000080556 -0.000160997 21 1 0.000363266 -0.000131233 -0.000330541 22 1 0.000136710 -0.000425893 0.000941632 23 7 -0.001955213 -0.002942168 0.000123999 24 1 0.000090396 -0.000400474 -0.000362311 25 1 -0.000340226 0.000241739 -0.000916557 26 1 0.000333635 -0.000250750 -0.000583965 27 1 0.000525576 -0.000255920 0.001190648 28 1 -0.000271578 0.000096839 0.000216635 29 1 -0.000238718 -0.000115169 0.000666456 30 1 -0.000190655 0.000026415 0.000209008 31 1 0.000296281 0.000230073 -0.000033924 32 1 0.000261661 -0.000230123 -0.000050334 ------------------------------------------------------------------- Cartesian Forces: Max 0.004774613 RMS 0.001211341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004751474 RMS 0.000780757 Search for a local minimum. Step number 4 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00220 0.00230 0.00233 0.00236 0.00250 Eigenvalues --- 0.00270 0.00304 0.00674 0.01119 0.01722 Eigenvalues --- 0.03230 0.03272 0.03352 0.03436 0.03795 Eigenvalues --- 0.04172 0.04295 0.04588 0.04679 0.04710 Eigenvalues --- 0.04725 0.04778 0.04827 0.05029 0.05252 Eigenvalues --- 0.05374 0.05408 0.05449 0.05467 0.05479 Eigenvalues --- 0.06105 0.07640 0.08292 0.08550 0.08557 Eigenvalues --- 0.11932 0.12245 0.12577 0.13856 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16012 0.16017 Eigenvalues --- 0.16723 0.16988 0.17041 0.17975 0.19024 Eigenvalues --- 0.19939 0.21885 0.21955 0.23838 0.27020 Eigenvalues --- 0.28228 0.28389 0.28524 0.28609 0.28737 Eigenvalues --- 0.28975 0.30492 0.31717 0.31797 0.31876 Eigenvalues --- 0.31962 0.31973 0.31996 0.32022 0.32067 Eigenvalues --- 0.32070 0.32104 0.32132 0.32141 0.32152 Eigenvalues --- 0.32157 0.32182 0.32187 0.32242 0.32777 Eigenvalues --- 0.39774 0.43966 0.44331 0.44463 0.55796 RFO step: Lambda=-1.10956700D-03 EMin= 2.19793119D-03 Quartic linear search produced a step of -0.00374. Iteration 1 RMS(Cart)= 0.06468279 RMS(Int)= 0.00106053 Iteration 2 RMS(Cart)= 0.00176334 RMS(Int)= 0.00003713 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00003712 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003712 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89650 -0.00015 0.00000 -0.00143 -0.00143 2.89507 R2 2.07071 0.00010 0.00001 -0.00474 -0.00473 2.06597 R3 2.07155 0.00034 0.00000 -0.00288 -0.00287 2.06867 R4 2.07201 0.00032 0.00001 -0.00319 -0.00319 2.06882 R5 2.90207 -0.00058 0.00001 -0.00474 -0.00473 2.89734 R6 2.07680 0.00027 0.00001 -0.00335 -0.00334 2.07346 R7 2.07616 0.00045 0.00000 -0.00168 -0.00168 2.07448 R8 2.92210 -0.00264 0.00003 -0.01614 -0.01611 2.90599 R9 2.07999 0.00052 0.00000 -0.00115 -0.00115 2.07884 R10 2.07880 -0.00034 0.00001 -0.00652 -0.00651 2.07229 R11 2.91081 0.00194 0.00000 0.00761 0.00760 2.91842 R12 2.07526 -0.00017 0.00001 -0.00498 -0.00498 2.07029 R13 2.78411 0.00275 -0.00001 0.01501 0.01499 2.79911 R14 2.92175 0.00123 0.00002 -0.00074 -0.00072 2.92103 R15 2.07781 0.00009 0.00001 -0.00439 -0.00438 2.07343 R16 2.07516 0.00010 0.00001 -0.00401 -0.00400 2.07116 R17 2.90126 0.00160 -0.00003 0.01194 0.01191 2.91317 R18 2.69179 -0.00058 0.00000 0.00130 0.00130 2.69309 R19 2.08683 0.00037 0.00001 -0.00293 -0.00293 2.08390 R20 2.90046 0.00028 0.00000 0.00100 0.00100 2.90146 R21 2.90348 0.00001 0.00000 -0.00016 -0.00016 2.90332 R22 2.07930 0.00023 0.00001 -0.00356 -0.00355 2.07575 R23 2.07237 0.00014 0.00001 -0.00389 -0.00388 2.06849 R24 2.06479 -0.00016 0.00001 -0.00709 -0.00708 2.05771 R25 2.07455 0.00045 0.00000 -0.00208 -0.00208 2.07248 R26 2.07035 0.00033 0.00001 -0.00313 -0.00313 2.06723 R27 2.07453 0.00036 0.00000 -0.00246 -0.00246 2.07207 R28 2.06979 0.00015 0.00001 -0.00497 -0.00496 2.06483 R29 1.83867 0.00475 -0.00002 0.01919 0.01917 1.85784 R30 1.92787 0.00047 0.00000 0.00150 0.00150 1.92936 R31 1.92355 0.00057 0.00000 0.00208 0.00208 1.92563 A1 1.94612 -0.00033 0.00001 -0.00272 -0.00272 1.94340 A2 1.94011 -0.00008 0.00000 -0.00025 -0.00025 1.93986 A3 1.94087 -0.00001 0.00000 -0.00005 -0.00006 1.94081 A4 1.87854 0.00023 0.00000 0.00244 0.00244 1.88098 A5 1.87805 0.00021 0.00000 0.00258 0.00257 1.88063 A6 1.87697 0.00001 0.00000 -0.00181 -0.00181 1.87517 A7 1.97151 -0.00013 0.00000 0.00233 0.00232 1.97383 A8 1.90926 0.00006 -0.00001 0.00309 0.00308 1.91235 A9 1.89776 0.00038 -0.00001 0.00802 0.00801 1.90577 A10 1.90552 0.00010 0.00000 -0.00051 -0.00052 1.90499 A11 1.91923 -0.00023 0.00001 -0.00481 -0.00482 1.91441 A12 1.85705 -0.00018 0.00001 -0.00876 -0.00877 1.84828 A13 2.00536 -0.00113 0.00002 -0.00884 -0.00880 1.99656 A14 1.91033 0.00002 0.00000 0.00174 0.00173 1.91206 A15 1.89206 0.00132 -0.00003 0.01854 0.01844 1.91051 A16 1.89669 0.00082 -0.00001 0.00680 0.00681 1.90350 A17 1.90003 -0.00071 0.00002 -0.01450 -0.01442 1.88561 A18 1.85340 -0.00027 0.00000 -0.00357 -0.00361 1.84979 A19 1.93200 0.00053 -0.00002 0.00585 0.00589 1.93789 A20 1.87616 0.00113 -0.00002 0.01291 0.01280 1.88896 A21 2.02041 -0.00350 0.00003 -0.02452 -0.02451 1.99590 A22 1.87420 -0.00094 0.00000 -0.00333 -0.00337 1.87083 A23 1.91365 0.00249 -0.00001 0.01608 0.01611 1.92976 A24 1.83942 0.00036 0.00002 -0.00658 -0.00653 1.83289 A25 1.99315 0.00060 0.00005 -0.00963 -0.00958 1.98357 A26 1.91058 -0.00053 -0.00003 0.00812 0.00810 1.91868 A27 1.87584 0.00020 0.00000 0.00113 0.00111 1.87695 A28 1.90385 0.00031 0.00000 0.00553 0.00555 1.90940 A29 1.91518 -0.00053 -0.00001 -0.00019 -0.00022 1.91497 A30 1.86057 -0.00010 0.00000 -0.00481 -0.00482 1.85575 A31 1.97592 0.00049 -0.00002 0.00594 0.00595 1.98187 A32 1.93896 -0.00090 0.00005 -0.01895 -0.01889 1.92007 A33 1.88963 -0.00020 0.00001 -0.00889 -0.00884 1.88079 A34 1.87800 0.00028 -0.00002 0.00597 0.00594 1.88394 A35 1.87974 -0.00034 -0.00001 -0.00079 -0.00085 1.87890 A36 1.89959 0.00071 -0.00001 0.01808 0.01798 1.91756 A37 1.93301 0.00040 -0.00001 0.00435 0.00433 1.93734 A38 1.95702 -0.00009 -0.00001 0.00363 0.00359 1.96062 A39 1.86275 -0.00035 0.00002 -0.01281 -0.01278 1.84997 A40 1.93169 -0.00020 0.00000 0.00139 0.00137 1.93306 A41 1.88428 0.00009 0.00000 0.00253 0.00254 1.88682 A42 1.89186 0.00016 0.00000 0.00028 0.00028 1.89214 A43 1.93510 -0.00017 0.00000 -0.00130 -0.00130 1.93380 A44 1.94061 -0.00088 0.00001 -0.00977 -0.00977 1.93083 A45 1.93526 -0.00006 0.00001 -0.00331 -0.00333 1.93193 A46 1.89029 0.00077 -0.00002 0.01521 0.01519 1.90548 A47 1.87872 0.00001 0.00000 -0.00188 -0.00189 1.87683 A48 1.88163 0.00039 0.00000 0.00179 0.00175 1.88338 A49 1.92835 -0.00010 0.00000 -0.00216 -0.00216 1.92618 A50 1.93902 -0.00009 0.00000 -0.00231 -0.00231 1.93671 A51 1.96486 -0.00026 0.00000 -0.00034 -0.00035 1.96452 A52 1.87484 0.00000 0.00001 -0.00286 -0.00286 1.87197 A53 1.87164 0.00035 -0.00001 0.00795 0.00794 1.87958 A54 1.88140 0.00013 0.00000 -0.00003 -0.00003 1.88137 A55 1.81980 -0.00265 0.00004 -0.02956 -0.02953 1.79027 A56 1.92600 -0.00008 0.00001 -0.00606 -0.00615 1.91985 A57 1.93554 -0.00124 0.00003 -0.01943 -0.01950 1.91604 A58 1.85765 0.00023 0.00000 -0.00207 -0.00227 1.85539 D1 -3.14039 -0.00006 0.00000 -0.00298 -0.00297 3.13982 D2 -1.01412 0.00002 0.00000 0.00016 0.00016 -1.01396 D3 1.00723 0.00005 0.00001 -0.00415 -0.00415 1.00308 D4 -1.04412 -0.00005 0.00000 -0.00189 -0.00188 -1.04600 D5 1.08215 0.00003 0.00000 0.00125 0.00125 1.08341 D6 3.10350 0.00006 0.00000 -0.00305 -0.00306 3.10045 D7 1.04663 -0.00010 0.00000 -0.00438 -0.00437 1.04226 D8 -3.11028 -0.00002 0.00000 -0.00124 -0.00123 -3.11151 D9 -1.08893 0.00001 0.00001 -0.00554 -0.00554 -1.09447 D10 3.10533 -0.00035 -0.00003 0.00978 0.00972 3.11505 D11 -1.03867 -0.00007 -0.00003 0.01374 0.01370 -1.02497 D12 0.97577 0.00034 -0.00004 0.02061 0.02061 0.99638 D13 0.97694 -0.00041 -0.00002 0.00462 0.00458 0.98152 D14 3.11613 -0.00012 -0.00002 0.00858 0.00855 3.12469 D15 -1.15261 0.00028 -0.00003 0.01546 0.01547 -1.13714 D16 -1.05436 -0.00012 -0.00004 0.01822 0.01813 -1.03623 D17 1.08483 0.00017 -0.00004 0.02218 0.02211 1.10694 D18 3.09927 0.00057 -0.00006 0.02905 0.02903 3.12829 D19 -3.00352 0.00021 0.00003 -0.00969 -0.00972 -3.01325 D20 -0.96153 0.00003 0.00001 -0.00295 -0.00290 -0.96443 D21 1.08851 -0.00084 0.00004 -0.01699 -0.01700 1.07151 D22 1.13315 0.00034 0.00002 -0.01099 -0.01100 1.12215 D23 -3.10804 0.00017 0.00001 -0.00425 -0.00418 -3.11222 D24 -1.05800 -0.00070 0.00004 -0.01829 -0.01828 -1.07628 D25 -0.87828 0.00060 0.00002 -0.00267 -0.00266 -0.88094 D26 1.16371 0.00043 0.00000 0.00408 0.00417 1.16788 D27 -3.06943 -0.00044 0.00003 -0.00996 -0.00993 -3.07937 D28 -2.94125 0.00055 -0.00012 -0.07519 -0.07534 -3.01659 D29 -0.80118 0.00097 -0.00012 -0.06862 -0.06878 -0.86996 D30 1.21305 0.00069 -0.00014 -0.06950 -0.06967 1.14338 D31 1.29873 -0.00055 -0.00009 -0.09192 -0.09198 1.20675 D32 -2.84438 -0.00013 -0.00009 -0.08535 -0.08542 -2.92980 D33 -0.83016 -0.00041 -0.00011 -0.08622 -0.08631 -0.91646 D34 -0.69127 -0.00172 -0.00012 -0.09050 -0.09059 -0.78187 D35 1.44880 -0.00129 -0.00011 -0.08393 -0.08403 1.36477 D36 -2.82016 -0.00158 -0.00013 -0.08480 -0.08492 -2.90508 D37 1.07694 -0.00007 -0.00002 0.00378 0.00371 1.08065 D38 -0.97711 0.00046 -0.00004 0.02218 0.02197 -0.95514 D39 -1.12355 -0.00016 0.00000 0.00147 0.00154 -1.12201 D40 3.10558 0.00038 -0.00003 0.01986 0.01980 3.12538 D41 -3.13584 -0.00043 -0.00001 0.00119 0.00132 -3.13453 D42 1.09329 0.00011 -0.00004 0.01958 0.01958 1.11287 D43 -2.73631 -0.00043 -0.00028 0.00309 0.00280 -2.73352 D44 -0.62090 -0.00038 -0.00029 0.00115 0.00082 -0.62009 D45 1.46404 -0.00017 -0.00026 0.00641 0.00619 1.47023 D46 1.40314 -0.00040 -0.00027 -0.00491 -0.00518 1.39795 D47 -2.76464 -0.00035 -0.00028 -0.00685 -0.00716 -2.77180 D48 -0.67969 -0.00014 -0.00025 -0.00158 -0.00179 -0.68149 D49 -0.62916 -0.00015 -0.00026 -0.00218 -0.00244 -0.63160 D50 1.48625 -0.00010 -0.00027 -0.00412 -0.00442 1.48183 D51 -2.71200 0.00011 -0.00024 0.00115 0.00095 -2.71104 D52 3.13546 -0.00010 0.00003 -0.01269 -0.01267 3.12279 D53 -0.98044 -0.00014 0.00002 -0.00495 -0.00493 -0.98537 D54 1.08866 -0.00022 0.00002 -0.01058 -0.01056 1.07810 D55 0.98602 0.00052 -0.00001 0.00321 0.00319 0.98921 D56 -3.12988 0.00048 -0.00002 0.01095 0.01093 -3.11895 D57 -1.06078 0.00040 -0.00001 0.00531 0.00530 -1.05548 D58 -1.05922 -0.00028 0.00002 -0.02068 -0.02065 -1.07987 D59 1.10806 -0.00032 0.00001 -0.01294 -0.01291 1.09515 D60 -3.10602 -0.00040 0.00002 -0.01858 -0.01854 -3.12456 D61 1.14934 -0.00075 -0.00001 -0.02049 -0.02057 1.12877 D62 -2.96193 -0.00053 -0.00002 -0.02125 -0.02134 -2.98327 D63 -0.92965 -0.00040 -0.00005 -0.00949 -0.00941 -0.93905 D64 -3.11113 0.00003 -0.00006 0.04673 0.04668 -3.06445 D65 -1.00708 0.00029 -0.00008 0.05853 0.05844 -0.94864 D66 1.08613 0.00016 -0.00007 0.05210 0.05204 1.13817 D67 0.99038 0.00001 -0.00004 0.03787 0.03784 1.02821 D68 3.09442 0.00028 -0.00006 0.04968 0.04960 -3.13916 D69 -1.09555 0.00014 -0.00005 0.04324 0.04320 -1.05235 D70 -1.07759 -0.00012 -0.00005 0.03520 0.03516 -1.04243 D71 1.02646 0.00014 -0.00006 0.04700 0.04693 1.07338 D72 3.11967 0.00001 -0.00005 0.04057 0.04053 -3.12299 D73 -3.09670 -0.00018 0.00001 -0.01892 -0.01892 -3.11562 D74 -1.01760 -0.00030 0.00002 -0.02537 -0.02536 -1.04296 D75 1.09446 -0.00038 0.00002 -0.02730 -0.02729 1.06717 D76 -0.92869 0.00012 -0.00001 -0.00954 -0.00955 -0.93824 D77 1.15041 0.00000 0.00000 -0.01600 -0.01599 1.13442 D78 -3.02071 -0.00008 0.00000 -0.01793 -0.01793 -3.03864 D79 1.13467 0.00021 -0.00001 -0.00549 -0.00550 1.12917 D80 -3.06942 0.00009 0.00000 -0.01194 -0.01194 -3.08135 D81 -0.95736 0.00001 0.00000 -0.01387 -0.01387 -0.97123 Item Value Threshold Converged? Maximum Force 0.004751 0.000450 NO RMS Force 0.000781 0.000300 NO Maximum Displacement 0.219488 0.001800 NO RMS Displacement 0.064667 0.001200 NO Predicted change in Energy=-6.086053D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007835 0.076015 -0.007592 2 6 0 0.015315 0.074855 1.524237 3 6 0 1.430395 -0.034383 2.104183 4 6 0 1.491516 -0.001199 3.640395 5 6 0 2.952663 0.068670 4.135589 6 6 0 3.095302 -0.071579 5.668334 7 6 0 4.394201 0.544382 6.225045 8 6 0 4.463135 0.396365 7.751727 9 1 0 5.347283 0.902704 8.151789 10 1 0 3.571269 0.812002 8.218112 11 1 0 4.530862 -0.660719 8.035901 12 6 0 5.649776 -0.044321 5.563688 13 1 0 6.551481 0.395150 6.000123 14 1 0 5.705937 -1.127686 5.723265 15 1 0 5.680126 0.136560 4.486532 16 1 0 4.347050 1.615841 5.987728 17 8 0 1.995930 0.558866 6.320167 18 1 0 1.231965 0.014290 6.026351 19 1 0 3.106061 -1.147900 5.908095 20 1 0 3.552544 -0.705760 3.641350 21 1 0 3.365344 1.031180 3.812305 22 1 0 0.989347 0.909929 3.983755 23 7 0 0.769478 -1.110933 4.304605 24 1 0 1.184289 -2.005447 4.039718 25 1 0 -0.196427 -1.136469 3.980981 26 1 0 1.904790 -0.959896 1.745652 27 1 0 2.046449 0.788394 1.722001 28 1 0 -0.457764 0.990922 1.899636 29 1 0 -0.600928 -0.755039 1.893848 30 1 0 -1.029084 0.153053 -0.390143 31 1 0 0.564317 0.917812 -0.410554 32 1 0 0.431300 -0.842164 -0.410869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532004 0.000000 3 C 2.557398 1.533206 0.000000 4 C 3.944848 2.581294 1.537786 0.000000 5 C 5.092205 3.930294 2.540577 1.544360 0.000000 6 C 6.470500 5.165394 3.934015 2.586429 1.545743 7 C 7.644806 6.441482 5.108877 3.924749 2.582665 8 C 8.960984 7.659510 6.424781 5.088381 3.932603 9 H 9.794702 8.546324 7.265926 6.003054 4.749703 10 H 9.000770 7.615521 6.532981 5.093345 4.195499 11 H 9.265005 7.958203 6.722386 5.384520 4.270264 12 C 7.941171 6.933867 5.456322 4.581707 3.053957 13 H 8.900512 7.928279 6.448905 5.597201 4.066273 14 H 8.181614 7.173640 5.707304 4.834114 3.395953 15 H 7.249394 6.392893 4.874938 4.275439 2.750786 16 H 7.568352 6.407910 5.129526 4.034707 2.787198 17 O 6.654979 5.211338 4.294915 2.783754 2.434750 18 H 6.160306 4.664004 3.927486 2.400081 2.557095 19 H 6.796298 5.501459 4.303199 3.010671 2.155308 20 H 5.157736 4.195654 2.705022 2.178128 1.097211 21 H 5.184814 4.168034 2.792335 2.146297 1.096013 22 H 4.197694 2.774043 2.149195 1.095548 2.141350 23 N 4.539615 3.115333 2.537248 1.481224 2.487233 24 H 4.704717 3.467247 2.773438 2.066606 2.727325 25 H 4.173056 2.747314 2.717262 2.062521 3.375357 26 H 2.793762 2.165606 1.100077 2.163319 2.804958 27 H 2.778319 2.161886 1.096607 2.147473 2.676683 28 H 2.162639 1.097226 2.158294 2.795397 4.181034 29 H 2.158212 1.097767 2.165608 2.827902 4.281578 30 H 1.093266 2.182140 3.507966 4.756307 6.028572 31 H 1.094695 2.180687 2.825008 4.256110 5.205061 32 H 1.094772 2.181423 2.824215 4.271303 5.277990 6 7 8 9 10 6 C 0.000000 7 C 1.541582 0.000000 8 C 2.535837 1.535389 0.000000 9 H 3.491160 2.179243 1.094599 0.000000 10 H 2.740188 2.172821 1.088896 1.779565 0.000000 11 H 2.830776 2.179482 1.096707 1.767559 1.767180 12 C 2.556762 1.536370 2.527813 2.772476 3.478426 13 H 3.503298 2.174102 2.725676 2.517413 3.738303 14 H 2.816699 2.183632 2.825234 3.185725 3.813589 15 H 2.849788 2.200534 3.494290 3.759237 4.339146 16 H 2.125153 1.098439 2.147625 2.488411 2.494515 17 O 1.425119 2.400200 2.857073 3.834661 2.479509 18 H 1.899361 3.212509 3.682847 4.716207 3.303408 19 H 1.102755 2.150251 2.761409 3.776534 3.064933 20 H 2.172538 2.991108 4.351903 5.113932 4.821899 21 H 2.175740 2.667739 4.138500 4.772390 4.416059 22 H 2.869880 4.092681 5.150589 6.030271 4.960413 23 N 2.889545 4.423435 5.272352 6.309664 5.182977 24 H 3.169260 4.645517 5.504412 6.534294 5.576260 25 H 3.849237 5.379122 6.187053 7.230946 5.995444 26 H 4.194504 5.340879 6.667647 7.507238 6.914443 27 H 4.172911 5.084180 6.507815 7.228468 6.672713 28 H 5.287369 6.515377 7.669141 8.532044 7.495883 29 H 5.326911 6.737884 7.828488 8.791539 7.736871 30 H 7.332541 8.563053 9.824139 10.685721 9.782613 31 H 6.658653 7.670635 9.060658 9.807686 9.138208 32 H 6.681873 7.852545 9.187907 10.026493 9.330327 11 12 13 14 15 11 H 0.000000 12 C 2.782760 0.000000 13 H 3.056494 1.093930 0.000000 14 H 2.635744 1.096493 1.763696 0.000000 15 H 3.815034 1.092659 1.765527 1.768754 0.000000 16 H 3.067821 2.152451 2.519873 3.073021 2.493783 17 O 3.294997 3.779773 4.569713 4.118847 4.136890 18 H 3.921307 4.442358 5.333197 4.627353 4.708729 19 H 2.606714 2.794099 3.776294 2.606516 3.208814 20 H 4.502357 2.920833 3.971076 3.024813 2.439353 21 H 4.696777 3.072893 3.916957 3.713602 2.571603 22 H 5.606171 5.012622 5.938694 5.424389 4.780617 23 N 5.317261 5.151724 6.210848 5.136293 5.069892 24 H 5.383059 5.109704 6.197807 4.904090 5.000039 25 H 6.246277 6.154335 7.208125 6.154147 6.034075 26 H 6.822976 5.425919 6.444255 5.504387 4.792474 27 H 6.938124 5.332536 6.225134 5.750941 4.612064 28 H 8.078865 7.197156 8.142387 7.556444 6.715330 29 H 8.004310 7.283142 8.327148 7.387818 6.853365 30 H 10.127854 8.949538 9.917615 9.185562 8.294319 31 H 9.464029 7.904376 8.787269 8.260996 7.124838 32 H 9.390807 7.972727 8.949212 8.095117 7.245179 16 17 18 19 20 16 H 0.000000 17 O 2.599130 0.000000 18 H 3.502886 0.983125 0.000000 19 H 3.030621 2.077316 2.208371 0.000000 20 H 3.395080 3.346399 3.404671 2.352226 0.000000 21 H 2.457242 2.896160 3.238421 3.034461 1.755343 22 H 3.973461 2.568127 2.243486 3.523950 3.049209 23 N 4.802835 2.890485 2.108181 2.834108 2.889555 24 H 5.187633 3.526318 2.833430 2.814148 2.730662 25 H 5.678506 3.626622 2.747378 3.823654 3.788884 26 H 5.531209 4.820906 4.441409 4.336396 2.524549 27 H 4.916692 4.604168 4.448600 4.732377 2.860895 28 H 6.339500 5.074287 4.564951 5.774353 4.689869 29 H 6.845686 5.297389 4.585733 5.478165 4.506387 30 H 8.468754 7.371815 6.804630 7.645895 6.162938 31 H 7.465543 6.890643 6.534206 7.117089 5.289935 32 H 7.894108 7.051086 6.543117 6.868561 5.116762 21 22 23 24 25 21 H 0.000000 22 H 2.385259 0.000000 23 N 3.401401 2.057953 0.000000 24 H 3.745641 2.922423 1.020975 0.000000 25 H 4.172933 2.365124 1.018998 1.632467 0.000000 26 H 3.220040 3.056696 2.803567 2.622030 3.072945 27 H 2.483506 2.499553 3.450788 3.731042 3.720024 28 H 4.275054 2.538551 3.421665 4.031689 2.987656 29 H 4.754196 3.109470 2.795787 3.058640 2.159916 30 H 6.143507 4.876259 5.183931 5.402019 4.632808 31 H 5.068644 4.414823 5.137180 5.360478 4.907584 32 H 5.472955 4.763819 4.735219 4.661324 4.446235 26 27 28 29 30 26 H 0.000000 27 H 1.754179 0.000000 28 H 3.067746 2.518661 0.000000 29 H 2.518443 3.069254 1.751830 0.000000 30 H 3.795773 3.784668 2.504300 2.494907 0.000000 31 H 3.157828 2.600241 2.527245 3.076766 1.767540 32 H 2.614501 3.133139 3.080434 2.526818 1.767373 31 32 31 H 0.000000 32 H 1.764996 0.000000 Stoichiometry C9H21NO Framework group C1[X(C9H21NO)] Deg. of freedom 90 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 4.839121 0.730523 -0.229159 2 6 0 3.610420 -0.184272 -0.251076 3 6 0 2.296785 0.567166 -0.005261 4 6 0 1.039833 -0.317214 -0.057464 5 6 0 -0.243539 0.538674 0.016424 6 6 0 -1.538552 -0.295400 0.145209 7 6 0 -2.799545 0.445657 -0.341829 8 6 0 -4.044607 -0.443504 -0.212865 9 1 0 -4.924057 0.056110 -0.631316 10 1 0 -3.893726 -1.391720 -0.726494 11 1 0 -4.258122 -0.660868 0.840668 12 6 0 -3.007990 1.783142 0.384888 13 1 0 -3.923594 2.268257 0.034151 14 1 0 -3.114363 1.630123 1.465428 15 1 0 -2.181321 2.479776 0.226068 16 1 0 -2.636400 0.652020 -1.408302 17 8 0 -1.419491 -1.500180 -0.606652 18 1 0 -0.695350 -1.973357 -0.139473 19 1 0 -1.681294 -0.532369 1.212701 20 1 0 -0.177069 1.240700 0.857027 21 1 0 -0.285974 1.149564 -0.892563 22 1 0 1.026830 -0.837751 -1.021361 23 7 0 1.007135 -1.393034 0.960164 24 1 0 1.010122 -0.987571 1.897171 25 1 0 1.851529 -1.959190 0.890721 26 1 0 2.339404 1.073734 0.970312 27 1 0 2.184569 1.361226 -0.753207 28 1 0 3.554100 -0.700949 -1.217398 29 1 0 3.733077 -0.971482 0.504138 30 1 0 5.758709 0.166133 -0.405371 31 1 0 4.769087 1.504412 -1.000230 32 1 0 4.938264 1.237245 0.736206 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4804660 0.4030832 0.3687742 Standard basis: 6-31G(d) (6D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 207 symmetry adapted basis functions of A symmetry. 207 basis functions, 392 primitive gaussians, 207 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 670.4774425965 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.13D-03 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-13362/385177/Gau-23276.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.004502 -0.000175 -0.003459 Ang= 0.65 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -485.581638898 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0097 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 0.000087803 -0.000140304 0.001344986 2 6 0.001030237 0.000445816 -0.000902281 3 6 -0.000199702 -0.000581719 0.000710855 4 6 0.001290406 -0.001430687 -0.001540170 5 6 -0.001935356 -0.000537028 0.000577069 6 6 0.002481606 0.001326346 -0.000145666 7 6 -0.001341947 -0.000499759 -0.000985038 8 6 0.000136300 -0.001243971 -0.002304425 9 1 0.000714110 0.000894194 0.000593053 10 1 -0.001515775 0.001227995 0.001418253 11 1 0.000110455 -0.001183556 0.000346295 12 6 -0.001830436 -0.000254695 0.001099804 13 1 0.001154066 0.000736282 0.000299975 14 1 -0.000035676 -0.001283711 0.000176926 15 1 0.000180094 0.000477115 -0.001779509 16 1 0.000360533 0.001608999 -0.000057225 17 8 -0.003208028 -0.005426860 -0.001153057 18 1 0.001856376 0.002648244 0.003660337 19 1 -0.001029079 -0.000819771 0.001573826 20 1 0.000120968 -0.001440088 -0.001052957 21 1 0.000008551 0.001609192 -0.000660873 22 1 0.000001588 0.001468621 -0.000111394 23 7 0.001906085 0.001402771 0.001677484 24 1 0.000028339 0.000061030 0.000400725 25 1 0.000444701 -0.000240863 0.000709626 26 1 0.000264904 -0.000831299 -0.000218032 27 1 0.000330168 0.001629112 -0.001862732 28 1 -0.000484872 0.001482582 0.000184543 29 1 -0.000473967 -0.001063763 -0.000551365 30 1 -0.001534791 0.000116487 -0.000719919 31 1 0.000602155 0.001091224 -0.000294453 32 1 0.000480183 -0.001247937 -0.000434662 ------------------------------------------------------------------- Cartesian Forces: Max 0.005426860 RMS 0.001295238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004342428 RMS 0.001148541 Search for a local minimum. Step number 5 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 5 4 DE= 2.83D-04 DEPred=-6.09D-04 R=-4.65D-01 Trust test=-4.65D-01 RLast= 3.11D-01 DXMaxT set to 1.26D-01 ITU= -1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.60239. Iteration 1 RMS(Cart)= 0.03887027 RMS(Int)= 0.00038827 Iteration 2 RMS(Cart)= 0.00064323 RMS(Int)= 0.00000891 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89507 0.00011 0.00086 0.00000 0.00086 2.89593 R2 2.06597 0.00169 0.00285 0.00000 0.00285 2.06882 R3 2.06867 0.00126 0.00173 0.00000 0.00173 2.07041 R4 2.06882 0.00140 0.00192 0.00000 0.00192 2.07074 R5 2.89734 0.00084 0.00285 0.00000 0.00285 2.90019 R6 2.07346 0.00151 0.00201 0.00000 0.00201 2.07547 R7 2.07448 0.00089 0.00101 0.00000 0.00101 2.07549 R8 2.90599 0.00272 0.00971 0.00000 0.00971 2.91570 R9 2.07884 0.00088 0.00069 0.00000 0.00069 2.07954 R10 2.07229 0.00206 0.00392 0.00000 0.00392 2.07621 R11 2.91842 -0.00316 -0.00458 0.00000 -0.00458 2.91384 R12 2.07029 0.00118 0.00300 0.00000 0.00300 2.07328 R13 2.79911 -0.00082 -0.00903 0.00000 -0.00903 2.79007 R14 2.92103 0.00271 0.00043 0.00000 0.00043 2.92147 R15 2.07343 0.00156 0.00264 0.00000 0.00264 2.07607 R16 2.07116 0.00161 0.00241 0.00000 0.00241 2.07357 R17 2.91317 -0.00198 -0.00717 0.00000 -0.00717 2.90599 R18 2.69309 0.00096 -0.00078 0.00000 -0.00078 2.69230 R19 2.08390 0.00113 0.00176 0.00000 0.00176 2.08567 R20 2.90146 0.00006 -0.00060 0.00000 -0.00060 2.90086 R21 2.90332 -0.00023 0.00010 0.00000 0.00010 2.90342 R22 2.07575 0.00157 0.00214 0.00000 0.00214 2.07789 R23 2.06849 0.00121 0.00234 0.00000 0.00234 2.07083 R24 2.05771 0.00232 0.00427 0.00000 0.00427 2.06198 R25 2.07248 0.00124 0.00125 0.00000 0.00125 2.07373 R26 2.06723 0.00137 0.00188 0.00000 0.00188 2.06911 R27 2.07207 0.00129 0.00148 0.00000 0.00148 2.07355 R28 2.06483 0.00184 0.00299 0.00000 0.00299 2.06782 R29 1.85784 -0.00400 -0.01155 0.00000 -0.01155 1.84629 R30 1.92936 -0.00014 -0.00090 0.00000 -0.00090 1.92846 R31 1.92563 -0.00064 -0.00125 0.00000 -0.00125 1.92437 A1 1.94340 0.00024 0.00164 0.00000 0.00164 1.94504 A2 1.93986 -0.00028 0.00015 0.00000 0.00015 1.94002 A3 1.94081 -0.00010 0.00003 0.00000 0.00003 1.94084 A4 1.88098 -0.00001 -0.00147 0.00000 -0.00147 1.87951 A5 1.88063 -0.00006 -0.00155 0.00000 -0.00155 1.87908 A6 1.87517 0.00021 0.00109 0.00000 0.00109 1.87625 A7 1.97383 0.00015 -0.00140 0.00000 -0.00140 1.97244 A8 1.91235 -0.00017 -0.00186 0.00000 -0.00186 1.91049 A9 1.90577 -0.00057 -0.00483 0.00000 -0.00483 1.90094 A10 1.90499 0.00000 0.00031 0.00000 0.00032 1.90531 A11 1.91441 0.00030 0.00290 0.00000 0.00291 1.91732 A12 1.84828 0.00030 0.00528 0.00000 0.00529 1.85356 A13 1.99656 0.00199 0.00530 0.00000 0.00530 2.00186 A14 1.91206 -0.00035 -0.00104 0.00000 -0.00104 1.91102 A15 1.91051 -0.00173 -0.01111 0.00000 -0.01110 1.89941 A16 1.90350 -0.00077 -0.00410 0.00000 -0.00411 1.89939 A17 1.88561 0.00040 0.00869 0.00000 0.00867 1.89428 A18 1.84979 0.00036 0.00217 0.00000 0.00218 1.85197 A19 1.93789 0.00072 -0.00355 0.00000 -0.00356 1.93433 A20 1.88896 -0.00095 -0.00771 0.00000 -0.00769 1.88127 A21 1.99590 0.00338 0.01476 0.00000 0.01477 2.01067 A22 1.87083 0.00061 0.00203 0.00000 0.00204 1.87287 A23 1.92976 -0.00397 -0.00971 0.00000 -0.00972 1.92004 A24 1.83289 0.00011 0.00393 0.00000 0.00392 1.83681 A25 1.98357 0.00169 0.00577 0.00000 0.00577 1.98934 A26 1.91868 -0.00049 -0.00488 0.00000 -0.00488 1.91379 A27 1.87695 -0.00141 -0.00067 0.00000 -0.00066 1.87629 A28 1.90940 -0.00098 -0.00334 0.00000 -0.00335 1.90605 A29 1.91497 0.00063 0.00013 0.00000 0.00013 1.91510 A30 1.85575 0.00050 0.00290 0.00000 0.00290 1.85866 A31 1.98187 -0.00305 -0.00358 0.00000 -0.00359 1.97828 A32 1.92007 0.00380 0.01138 0.00000 0.01138 1.93145 A33 1.88079 0.00068 0.00532 0.00000 0.00532 1.88610 A34 1.88394 -0.00060 -0.00358 0.00000 -0.00357 1.88036 A35 1.87890 0.00112 0.00051 0.00000 0.00052 1.87942 A36 1.91756 -0.00205 -0.01083 0.00000 -0.01081 1.90675 A37 1.93734 -0.00032 -0.00261 0.00000 -0.00261 1.93474 A38 1.96062 -0.00065 -0.00216 0.00000 -0.00216 1.95846 A39 1.84997 0.00058 0.00770 0.00000 0.00770 1.85767 A40 1.93306 0.00064 -0.00083 0.00000 -0.00082 1.93224 A41 1.88682 -0.00017 -0.00153 0.00000 -0.00153 1.88529 A42 1.89214 -0.00007 -0.00017 0.00000 -0.00017 1.89197 A43 1.93380 -0.00002 0.00078 0.00000 0.00078 1.93458 A44 1.93083 0.00056 0.00589 0.00000 0.00589 1.93672 A45 1.93193 0.00003 0.00200 0.00000 0.00201 1.93395 A46 1.90548 -0.00055 -0.00915 0.00000 -0.00916 1.89633 A47 1.87683 0.00005 0.00114 0.00000 0.00114 1.87797 A48 1.88338 -0.00010 -0.00105 0.00000 -0.00104 1.88233 A49 1.92618 0.00007 0.00130 0.00000 0.00131 1.92749 A50 1.93671 -0.00006 0.00139 0.00000 0.00139 1.93810 A51 1.96452 -0.00001 0.00021 0.00000 0.00021 1.96473 A52 1.87197 0.00011 0.00172 0.00000 0.00173 1.87370 A53 1.87958 -0.00019 -0.00478 0.00000 -0.00478 1.87480 A54 1.88137 0.00007 0.00002 0.00000 0.00002 1.88139 A55 1.79027 0.00434 0.01779 0.00000 0.01779 1.80806 A56 1.91985 0.00025 0.00370 0.00000 0.00373 1.92358 A57 1.91604 0.00093 0.01175 0.00000 0.01177 1.92781 A58 1.85539 -0.00019 0.00137 0.00000 0.00141 1.85680 D1 3.13982 0.00004 0.00179 0.00000 0.00179 -3.14158 D2 -1.01396 0.00002 -0.00010 0.00000 -0.00010 -1.01406 D3 1.00308 -0.00003 0.00250 0.00000 0.00250 1.00558 D4 -1.04600 0.00001 0.00113 0.00000 0.00113 -1.04487 D5 1.08341 -0.00001 -0.00076 0.00000 -0.00076 1.08265 D6 3.10045 -0.00006 0.00184 0.00000 0.00184 3.10229 D7 1.04226 0.00002 0.00263 0.00000 0.00263 1.04489 D8 -3.11151 0.00000 0.00074 0.00000 0.00074 -3.11077 D9 -1.09447 -0.00005 0.00334 0.00000 0.00334 -1.09113 D10 3.11505 0.00019 -0.00586 0.00000 -0.00585 3.10920 D11 -1.02497 0.00033 -0.00825 0.00000 -0.00825 -1.03322 D12 0.99638 -0.00041 -0.01242 0.00000 -0.01243 0.98395 D13 0.98152 0.00031 -0.00276 0.00000 -0.00275 0.97877 D14 3.12469 0.00045 -0.00515 0.00000 -0.00515 3.11954 D15 -1.13714 -0.00029 -0.00932 0.00000 -0.00933 -1.14648 D16 -1.03623 -0.00022 -0.01092 0.00000 -0.01091 -1.04714 D17 1.10694 -0.00009 -0.01332 0.00000 -0.01331 1.09363 D18 3.12829 -0.00083 -0.01748 0.00000 -0.01749 3.11080 D19 -3.01325 -0.00050 0.00586 0.00000 0.00587 -3.00737 D20 -0.96443 0.00008 0.00175 0.00000 0.00174 -0.96269 D21 1.07151 0.00159 0.01024 0.00000 0.01025 1.08176 D22 1.12215 -0.00085 0.00663 0.00000 0.00664 1.12878 D23 -3.11222 -0.00028 0.00252 0.00000 0.00250 -3.10972 D24 -1.07628 0.00123 0.01101 0.00000 0.01102 -1.06527 D25 -0.88094 -0.00109 0.00160 0.00000 0.00160 -0.87933 D26 1.16788 -0.00051 -0.00251 0.00000 -0.00253 1.16535 D27 -3.07937 0.00100 0.00598 0.00000 0.00598 -3.07338 D28 -3.01659 0.00035 0.04539 0.00000 0.04539 -2.97120 D29 -0.86996 -0.00008 0.04143 0.00000 0.04144 -0.82851 D30 1.14338 -0.00053 0.04197 0.00000 0.04198 1.18535 D31 1.20675 0.00074 0.05541 0.00000 0.05540 1.26215 D32 -2.92980 0.00030 0.05146 0.00000 0.05145 -2.87835 D33 -0.91646 -0.00015 0.05199 0.00000 0.05199 -0.86448 D34 -0.78187 0.00228 0.05457 0.00000 0.05457 -0.72730 D35 1.36477 0.00184 0.05062 0.00000 0.05062 1.41539 D36 -2.90508 0.00140 0.05115 0.00000 0.05115 -2.85393 D37 1.08065 0.00011 -0.00224 0.00000 -0.00222 1.07843 D38 -0.95514 -0.00035 -0.01323 0.00000 -0.01320 -0.96833 D39 -1.12201 -0.00023 -0.00093 0.00000 -0.00095 -1.12296 D40 3.12538 -0.00069 -0.01193 0.00000 -0.01192 3.11346 D41 -3.13453 0.00088 -0.00079 0.00000 -0.00083 -3.13535 D42 1.11287 0.00042 -0.01179 0.00000 -0.01180 1.10107 D43 -2.73352 0.00050 -0.00168 0.00000 -0.00168 -2.73520 D44 -0.62009 0.00039 -0.00049 0.00000 -0.00048 -0.62057 D45 1.47023 0.00051 -0.00373 0.00000 -0.00374 1.46649 D46 1.39795 0.00068 0.00312 0.00000 0.00312 1.40108 D47 -2.77180 0.00056 0.00431 0.00000 0.00432 -2.76748 D48 -0.68149 0.00069 0.00108 0.00000 0.00107 -0.68042 D49 -0.63160 0.00028 0.00147 0.00000 0.00147 -0.63013 D50 1.48183 0.00017 0.00266 0.00000 0.00267 1.48450 D51 -2.71104 0.00029 -0.00057 0.00000 -0.00059 -2.71163 D52 3.12279 0.00087 0.00763 0.00000 0.00764 3.13043 D53 -0.98537 0.00098 0.00297 0.00000 0.00297 -0.98240 D54 1.07810 0.00090 0.00636 0.00000 0.00636 1.08447 D55 0.98921 -0.00153 -0.00192 0.00000 -0.00192 0.98730 D56 -3.11895 -0.00141 -0.00658 0.00000 -0.00658 -3.12554 D57 -1.05548 -0.00149 -0.00319 0.00000 -0.00319 -1.05867 D58 -1.07987 0.00061 0.01244 0.00000 0.01244 -1.06743 D59 1.09515 0.00073 0.00778 0.00000 0.00777 1.10292 D60 -3.12456 0.00065 0.01117 0.00000 0.01117 -3.11339 D61 1.12877 0.00215 0.01239 0.00000 0.01241 1.14118 D62 -2.98327 0.00039 0.01285 0.00000 0.01287 -2.97040 D63 -0.93905 0.00025 0.00567 0.00000 0.00563 -0.93342 D64 -3.06445 -0.00021 -0.02812 0.00000 -0.02812 -3.09257 D65 -0.94864 -0.00054 -0.03520 0.00000 -0.03520 -0.98384 D66 1.13817 -0.00028 -0.03135 0.00000 -0.03135 1.10682 D67 1.02821 0.00039 -0.02279 0.00000 -0.02279 1.00542 D68 -3.13916 0.00006 -0.02988 0.00000 -0.02988 3.11415 D69 -1.05235 0.00032 -0.02602 0.00000 -0.02603 -1.07837 D70 -1.04243 0.00020 -0.02118 0.00000 -0.02118 -1.06361 D71 1.07338 -0.00012 -0.02827 0.00000 -0.02827 1.04512 D72 -3.12299 0.00014 -0.02441 0.00000 -0.02442 3.13578 D73 -3.11562 0.00011 0.01139 0.00000 0.01140 -3.10422 D74 -1.04296 0.00026 0.01527 0.00000 0.01527 -1.02768 D75 1.06717 0.00031 0.01644 0.00000 0.01644 1.08361 D76 -0.93824 -0.00030 0.00575 0.00000 0.00576 -0.93249 D77 1.13442 -0.00015 0.00963 0.00000 0.00963 1.14405 D78 -3.03864 -0.00010 0.01080 0.00000 0.01080 -3.02784 D79 1.12917 -0.00018 0.00331 0.00000 0.00331 1.13248 D80 -3.08135 -0.00003 0.00719 0.00000 0.00719 -3.07416 D81 -0.97123 0.00002 0.00835 0.00000 0.00835 -0.96288 Item Value Threshold Converged? Maximum Force 0.004342 0.000450 NO RMS Force 0.001149 0.000300 NO Maximum Displacement 0.132781 0.001800 NO RMS Displacement 0.038923 0.001200 NO Predicted change in Energy=-2.180749D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016401 0.047303 -0.026033 2 6 0 0.019558 0.070877 1.506243 3 6 0 1.428243 -0.040222 2.105087 4 6 0 1.480796 0.024833 3.645741 5 6 0 2.938851 0.098186 4.141989 6 6 0 3.091643 -0.073480 5.670785 7 6 0 4.386479 0.542193 6.226780 8 6 0 4.472036 0.353482 7.747802 9 1 0 5.370014 0.835400 8.150598 10 1 0 3.596836 0.776424 8.243543 11 1 0 4.522940 -0.711822 8.006175 12 6 0 5.639441 -0.020379 5.538164 13 1 0 6.544270 0.408477 5.981143 14 1 0 5.700217 -1.109267 5.659169 15 1 0 5.663859 0.198883 4.466393 16 1 0 4.331718 1.620835 6.020411 17 8 0 1.996394 0.527004 6.356084 18 1 0 1.229528 -0.011706 6.079922 19 1 0 3.111760 -1.154272 5.893522 20 1 0 3.542012 -0.664424 3.630558 21 1 0 3.342916 1.071510 3.836354 22 1 0 0.982317 0.950511 3.959337 23 7 0 0.762824 -1.058939 4.345627 24 1 0 1.172984 -1.963182 4.109982 25 1 0 -0.208531 -1.096231 4.042174 26 1 0 1.895315 -0.979719 1.773177 27 1 0 2.050645 0.769442 1.699915 28 1 0 -0.450014 0.998974 1.858922 29 1 0 -0.608897 -0.750338 1.876264 30 1 0 -0.999717 0.127963 -0.425444 31 1 0 0.601926 0.877904 -0.435458 32 1 0 0.451321 -0.882728 -0.408970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532460 0.000000 3 C 2.557856 1.534715 0.000000 4 C 3.953084 2.591291 1.542921 0.000000 5 C 5.090747 3.933214 2.539697 1.541936 0.000000 6 C 6.474985 5.177061 3.934744 2.589460 1.545973 7 C 7.644617 6.447915 5.106733 3.920768 2.576650 8 C 8.965430 7.672124 6.423388 5.087478 3.926541 9 H 9.805078 8.565006 7.269971 6.006395 4.745839 10 H 9.040853 7.660674 6.561277 5.116865 4.209003 11 H 9.241295 7.946206 6.697092 5.367559 4.254103 12 C 7.910970 6.917210 5.433286 4.569206 3.042458 13 H 8.878608 7.919001 6.434196 5.589281 4.059288 14 H 8.121880 7.135084 5.658986 4.810779 3.374156 15 H 7.217940 6.374717 4.855243 4.266355 2.746098 16 H 7.593250 6.432325 5.149664 4.039064 2.790521 17 O 6.699396 5.257080 4.326143 2.804279 2.444244 18 H 6.225580 4.731742 3.979901 2.447388 2.586396 19 H 6.787205 5.505535 4.292735 3.017094 2.160189 20 H 5.129049 4.178644 2.680431 2.173458 1.098607 21 H 5.199301 4.180358 2.810553 2.144611 1.097288 22 H 4.199042 2.778189 2.149103 1.097134 2.141925 23 N 4.570813 3.145001 2.549625 1.476444 2.472954 24 H 4.741978 3.499607 2.789720 2.064576 2.714507 25 H 4.231852 2.800913 2.747087 2.065858 3.367879 26 H 2.796828 2.166442 1.100443 2.165051 2.803946 27 H 2.763789 2.156575 1.098683 2.159955 2.683880 28 H 2.162470 1.098291 2.160642 2.805299 4.184282 29 H 2.155449 1.098301 2.169461 2.845831 4.294184 30 H 1.094775 2.184855 3.510963 4.768450 6.031139 31 H 1.095612 2.181890 2.824912 4.261024 5.198288 32 H 1.095789 2.182618 2.825717 4.280673 5.278373 6 7 8 9 10 6 C 0.000000 7 C 1.537786 0.000000 8 C 2.530174 1.535070 0.000000 9 H 3.488053 2.180456 1.095836 0.000000 10 H 2.756201 2.178471 1.091153 1.776592 0.000000 11 H 2.812497 2.181152 1.097370 1.769827 1.768867 12 C 2.551799 1.536422 2.526877 2.762202 3.482270 13 H 3.499891 2.175840 2.723649 2.503532 3.733793 14 H 2.806714 2.185271 2.830274 3.177732 3.828712 15 H 2.853250 2.201936 3.494566 3.750315 4.344307 16 H 2.128550 1.099570 2.147033 2.496530 2.489055 17 O 1.424706 2.393629 2.845310 3.833628 2.487192 18 H 1.907533 3.208537 3.664566 4.706263 3.302507 19 H 1.103688 2.148014 2.749914 3.762034 3.079852 20 H 2.171306 2.984864 4.341978 5.101159 4.833082 21 H 2.176988 2.661454 4.133993 4.772586 4.424349 22 H 2.902907 4.110516 5.185272 6.068921 5.021995 23 N 2.854921 4.385572 5.227617 6.268375 5.156930 24 H 3.112608 4.591763 5.429954 6.463258 5.519676 25 H 3.819627 5.345191 6.143375 7.192393 5.969855 26 H 4.176580 5.325101 6.641766 7.485966 6.916997 27 H 4.190704 5.099046 6.527870 7.254920 6.723825 28 H 5.312608 6.532879 7.702087 8.572321 7.562402 29 H 5.343269 6.749179 7.842784 8.810744 7.782123 30 H 7.344645 8.569409 9.838337 10.706187 9.833623 31 H 6.662584 7.669483 9.067443 9.821244 9.181767 32 H 6.677545 7.845320 9.177543 10.020565 9.354840 11 12 13 14 15 11 H 0.000000 12 C 2.795666 0.000000 13 H 3.072718 1.094927 0.000000 14 H 2.655632 1.097276 1.766250 0.000000 15 H 3.828986 1.094241 1.764517 1.770676 0.000000 16 H 3.069383 2.153203 2.523240 3.075182 2.492292 17 O 3.262043 3.773647 4.564845 4.108696 4.138707 18 H 3.879069 4.443074 5.332241 4.622633 4.723464 19 H 2.578856 2.793056 3.772531 2.599434 3.221946 20 H 4.484472 2.907397 3.961050 2.995162 2.438474 21 H 4.686165 3.059805 3.910039 3.692603 2.558360 22 H 5.628167 5.012397 5.942796 5.421318 4.768531 23 N 5.259142 5.126611 6.184929 5.109382 5.061309 24 H 5.288518 5.075768 6.162526 4.860555 4.996951 25 H 6.184489 6.131413 7.184990 6.126023 6.028454 26 H 6.769523 5.395733 6.422371 5.440129 4.779586 27 H 6.933635 5.313701 6.217063 5.703036 4.586312 28 H 8.089860 7.187306 8.140112 7.530731 6.694663 29 H 7.994564 7.279016 8.328307 7.365061 6.852537 30 H 10.114207 8.925527 9.901252 9.134680 8.266701 31 H 9.442603 7.865598 8.758116 8.190599 7.079011 32 H 9.349971 7.939058 8.923272 8.026490 7.218698 16 17 18 19 20 16 H 0.000000 17 O 2.600554 0.000000 18 H 3.506039 0.977014 0.000000 19 H 3.034076 2.069950 2.209751 0.000000 20 H 3.399623 3.352152 3.431181 2.355010 0.000000 21 H 2.459592 2.908376 3.267011 3.039651 1.759391 22 H 3.989466 2.636685 2.341763 3.564506 3.044363 23 N 4.766874 2.842331 2.079011 2.814706 2.896697 24 H 5.145145 3.453115 2.773467 2.755758 2.743887 25 H 5.648870 3.584797 2.719674 3.801999 3.797692 26 H 5.544180 4.825295 4.464120 4.299703 2.502177 27 H 4.959319 4.662792 4.524255 4.734234 2.829758 28 H 6.369432 5.141220 4.653942 5.796611 4.673528 29 H 6.870669 5.337409 4.647163 5.490429 4.507214 30 H 8.497170 7.424624 6.878141 7.647071 6.140548 31 H 7.492766 6.942098 6.605714 7.105279 5.249321 32 H 7.915949 7.081000 6.593179 6.846391 5.090955 21 22 23 24 25 21 H 0.000000 22 H 2.366895 0.000000 23 N 3.384531 2.057981 0.000000 24 H 3.740699 2.923808 1.020498 0.000000 25 H 4.165842 2.369417 1.018335 1.632417 0.000000 26 H 3.249583 3.055920 2.811817 2.636213 3.096464 27 H 2.515070 2.505813 3.464282 3.747792 3.751105 28 H 4.278063 2.542768 3.448143 4.059035 3.035587 29 H 4.772621 3.124747 2.841586 3.104125 2.229597 30 H 6.157245 4.881736 5.222873 5.446430 4.699386 31 H 5.079261 4.411825 5.161010 5.390631 4.960165 32 H 5.495739 4.767057 4.768048 4.702033 4.504850 26 27 28 29 30 26 H 0.000000 27 H 1.757572 0.000000 28 H 3.069715 2.516201 0.000000 29 H 2.516807 3.068223 1.756598 0.000000 30 H 3.800277 3.772712 2.505825 2.494396 0.000000 31 H 3.162545 2.582707 2.526938 3.075926 1.768550 32 H 2.618452 3.120080 3.081646 2.522674 1.768412 31 32 31 H 0.000000 32 H 1.767259 0.000000 Stoichiometry C9H21NO Framework group C1[X(C9H21NO)] Deg. of freedom 90 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 4.845416 0.741281 -0.189173 2 6 0 3.623372 -0.181766 -0.244198 3 6 0 2.301684 0.557057 0.006063 4 6 0 1.041111 -0.327965 -0.085025 5 6 0 -0.237816 0.530159 -0.010618 6 6 0 -1.537890 -0.291868 0.144663 7 6 0 -2.792359 0.454663 -0.338847 8 6 0 -4.044807 -0.417433 -0.173733 9 1 0 -4.931175 0.095289 -0.564019 10 1 0 -3.931370 -1.367047 -0.699069 11 1 0 -4.228876 -0.638738 0.885211 12 6 0 -2.973651 1.805614 0.370137 13 1 0 -3.893523 2.294180 0.032494 14 1 0 -3.053244 1.672961 1.456453 15 1 0 -2.146512 2.495524 0.177187 16 1 0 -2.647987 0.642747 -1.412548 17 8 0 -1.451063 -1.512531 -0.584880 18 1 0 -0.741834 -2.003998 -0.126611 19 1 0 -1.674255 -0.517434 1.216414 20 1 0 -0.157833 1.240958 0.823232 21 1 0 -0.286405 1.130293 -0.927961 22 1 0 1.047298 -0.820221 -1.065509 23 7 0 0.971046 -1.425613 0.899936 24 1 0 0.955131 -1.048189 1.847941 25 1 0 1.800902 -2.012592 0.838296 26 1 0 2.329709 1.034239 0.997268 27 1 0 2.208444 1.373743 -0.722933 28 1 0 3.580893 -0.674623 -1.224775 29 1 0 3.748797 -0.983085 0.496357 30 1 0 5.772862 0.188690 -0.370889 31 1 0 4.776806 1.533485 -0.942877 32 1 0 4.932989 1.224906 0.790210 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4747585 0.4041909 0.3680621 Standard basis: 6-31G(d) (6D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 207 symmetry adapted basis functions of A symmetry. 207 basis functions, 392 primitive gaussians, 207 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 670.5700394306 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.11D-03 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/385177/Gau-23276.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001635 -0.000061 -0.001370 Ang= 0.24 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002866 0.000113 0.002088 Ang= -0.41 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -485.582143755 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.0098 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 -0.000046071 -0.000032285 0.000539231 2 6 0.000738688 0.000012498 -0.000443757 3 6 -0.001167965 -0.001177194 0.001093689 4 6 0.001086517 0.002350228 -0.002368876 5 6 -0.000517492 -0.000039839 0.000038510 6 6 -0.000509296 0.000623867 0.000845222 7 6 0.000375582 -0.000231982 0.000140892 8 6 0.000072568 0.000012411 -0.000148130 9 1 0.000508183 0.000253798 0.000087796 10 1 -0.000811522 0.000292434 0.000120219 11 1 0.000233478 -0.000755397 0.000101322 12 6 -0.000688767 0.000078418 0.000183245 13 1 0.000578475 0.000313178 0.000350171 14 1 0.000005565 -0.000719650 0.000186468 15 1 -0.000156212 0.000136867 -0.000813658 16 1 -0.000005620 0.000734268 -0.000214949 17 8 0.001100475 0.000270631 0.000802210 18 1 -0.001039467 -0.000739645 -0.000307877 19 1 -0.000006519 -0.000601304 0.000373690 20 1 0.000121259 -0.000524934 -0.000534545 21 1 0.000209474 0.000562340 -0.000454009 22 1 0.000091537 0.000314587 0.000561896 23 7 -0.000341549 -0.001104646 0.000733021 24 1 0.000069605 -0.000208299 -0.000034901 25 1 -0.000025015 0.000070386 -0.000277816 26 1 0.000299839 -0.000476686 -0.000427317 27 1 0.000448641 0.000451929 -0.000033292 28 1 -0.000349578 0.000645086 0.000194596 29 1 -0.000325162 -0.000503574 0.000207462 30 1 -0.000716748 0.000060586 -0.000167271 31 1 0.000421314 0.000568469 -0.000137855 32 1 0.000345784 -0.000636545 -0.000195388 ------------------------------------------------------------------- Cartesian Forces: Max 0.002368876 RMS 0.000604217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001673839 RMS 0.000358169 Search for a local minimum. Step number 6 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 5 4 6 ITU= 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00233 0.00234 0.00247 0.00250 Eigenvalues --- 0.00275 0.00304 0.00896 0.01118 0.01879 Eigenvalues --- 0.03239 0.03311 0.03363 0.03423 0.03798 Eigenvalues --- 0.04164 0.04475 0.04628 0.04699 0.04726 Eigenvalues --- 0.04758 0.04771 0.04836 0.05187 0.05256 Eigenvalues --- 0.05405 0.05414 0.05453 0.05487 0.05495 Eigenvalues --- 0.06217 0.07687 0.08355 0.08492 0.08679 Eigenvalues --- 0.12211 0.12280 0.12665 0.15332 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16012 0.16179 Eigenvalues --- 0.16761 0.17035 0.17816 0.18521 0.19453 Eigenvalues --- 0.21222 0.21890 0.22813 0.24309 0.27523 Eigenvalues --- 0.28272 0.28522 0.28606 0.28735 0.28972 Eigenvalues --- 0.29746 0.30782 0.31778 0.31814 0.31901 Eigenvalues --- 0.31961 0.31993 0.32002 0.32048 0.32057 Eigenvalues --- 0.32085 0.32106 0.32132 0.32140 0.32150 Eigenvalues --- 0.32170 0.32185 0.32213 0.32289 0.33077 Eigenvalues --- 0.38497 0.44022 0.44324 0.44511 0.55336 RFO step: Lambda=-1.47862321D-04 EMin= 2.29969999D-03 Quartic linear search produced a step of -0.00014. Iteration 1 RMS(Cart)= 0.01705058 RMS(Int)= 0.00018904 Iteration 2 RMS(Cart)= 0.00020888 RMS(Int)= 0.00000489 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000489 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89593 -0.00005 0.00000 -0.00026 -0.00026 2.89567 R2 2.06882 0.00073 0.00000 0.00207 0.00207 2.07090 R3 2.07041 0.00070 0.00000 0.00211 0.00211 2.07252 R4 2.07074 0.00074 0.00000 0.00222 0.00222 2.07296 R5 2.90019 -0.00004 0.00000 -0.00049 -0.00049 2.89970 R6 2.07547 0.00076 0.00000 0.00226 0.00226 2.07773 R7 2.07549 0.00064 0.00000 0.00198 0.00198 2.07747 R8 2.91570 -0.00059 0.00000 -0.00344 -0.00344 2.91226 R9 2.07954 0.00066 0.00000 0.00212 0.00212 2.08166 R10 2.07621 0.00060 0.00000 0.00148 0.00148 2.07769 R11 2.91384 -0.00026 0.00000 0.00021 0.00021 2.91405 R12 2.07328 0.00038 0.00000 0.00087 0.00087 2.07415 R13 2.79007 0.00126 0.00000 0.00468 0.00468 2.79476 R14 2.92147 0.00167 0.00000 0.00665 0.00665 2.92811 R15 2.07607 0.00068 0.00000 0.00194 0.00194 2.07801 R16 2.07357 0.00070 0.00000 0.00201 0.00201 2.07558 R17 2.90599 0.00015 0.00000 0.00133 0.00133 2.90733 R18 2.69230 -0.00001 0.00000 -0.00005 -0.00005 2.69225 R19 2.08567 0.00066 0.00000 0.00208 0.00208 2.08775 R20 2.90086 0.00018 0.00000 0.00072 0.00072 2.90158 R21 2.90342 -0.00010 0.00000 -0.00037 -0.00037 2.90305 R22 2.07789 0.00076 0.00000 0.00227 0.00227 2.08016 R23 2.07083 0.00056 0.00000 0.00158 0.00158 2.07241 R24 2.06198 0.00082 0.00000 0.00216 0.00216 2.06414 R25 2.07373 0.00077 0.00000 0.00238 0.00238 2.07611 R26 2.06911 0.00074 0.00000 0.00222 0.00222 2.07133 R27 2.07355 0.00073 0.00000 0.00222 0.00222 2.07577 R28 2.06782 0.00082 0.00000 0.00237 0.00237 2.07019 R29 1.84629 0.00131 0.00000 0.00383 0.00383 1.85012 R30 1.92846 0.00022 0.00000 0.00067 0.00067 1.92914 R31 1.92437 0.00010 0.00000 0.00042 0.00042 1.92479 A1 1.94504 -0.00010 0.00000 -0.00077 -0.00077 1.94427 A2 1.94002 -0.00016 0.00000 -0.00125 -0.00125 1.93876 A3 1.94084 -0.00004 0.00000 -0.00024 -0.00024 1.94061 A4 1.87951 0.00013 0.00000 0.00099 0.00099 1.88050 A5 1.87908 0.00010 0.00000 0.00112 0.00112 1.88020 A6 1.87625 0.00009 0.00000 0.00028 0.00028 1.87653 A7 1.97244 -0.00001 0.00000 0.00005 0.00005 1.97248 A8 1.91049 -0.00004 0.00000 0.00007 0.00007 1.91056 A9 1.90094 0.00002 0.00000 0.00044 0.00043 1.90138 A10 1.90531 0.00006 0.00000 0.00077 0.00077 1.90608 A11 1.91732 -0.00004 0.00000 -0.00091 -0.00091 1.91641 A12 1.85356 0.00001 0.00000 -0.00045 -0.00045 1.85312 A13 2.00186 0.00004 0.00000 -0.00022 -0.00022 2.00164 A14 1.91102 -0.00011 0.00000 0.00057 0.00057 1.91159 A15 1.89941 0.00013 0.00000 0.00147 0.00147 1.90088 A16 1.89939 0.00021 0.00000 0.00363 0.00363 1.90302 A17 1.89428 -0.00024 0.00000 -0.00435 -0.00434 1.88993 A18 1.85197 -0.00003 0.00000 -0.00126 -0.00126 1.85071 A19 1.93433 0.00072 0.00000 0.00308 0.00305 1.93738 A20 1.88127 0.00029 0.00000 0.00767 0.00767 1.88894 A21 2.01067 -0.00072 0.00000 -0.00889 -0.00888 2.00179 A22 1.87287 -0.00034 0.00000 -0.00123 -0.00125 1.87162 A23 1.92004 -0.00021 0.00000 -0.00148 -0.00149 1.91856 A24 1.83681 0.00025 0.00000 0.00146 0.00148 1.83829 A25 1.98934 0.00062 0.00000 0.00400 0.00400 1.99334 A26 1.91379 -0.00035 0.00000 -0.00376 -0.00377 1.91003 A27 1.87629 -0.00037 0.00000 -0.00171 -0.00172 1.87457 A28 1.90605 -0.00010 0.00000 0.00064 0.00064 1.90669 A29 1.91510 0.00009 0.00000 0.00219 0.00219 1.91729 A30 1.85866 0.00008 0.00000 -0.00176 -0.00177 1.85689 A31 1.97828 -0.00083 0.00000 -0.00354 -0.00355 1.97473 A32 1.93145 0.00079 0.00000 0.00544 0.00544 1.93689 A33 1.88610 0.00016 0.00000 0.00005 0.00004 1.88615 A34 1.88036 0.00005 0.00000 0.00069 0.00070 1.88106 A35 1.87942 0.00021 0.00000 -0.00187 -0.00187 1.87755 A36 1.90675 -0.00040 0.00000 -0.00094 -0.00094 1.90581 A37 1.93474 0.00011 0.00000 0.00053 0.00053 1.93527 A38 1.95846 -0.00031 0.00000 -0.00279 -0.00279 1.95567 A39 1.85767 0.00002 0.00000 -0.00161 -0.00161 1.85606 A40 1.93224 0.00013 0.00000 0.00086 0.00086 1.93310 A41 1.88529 -0.00001 0.00000 0.00216 0.00216 1.88745 A42 1.89197 0.00007 0.00000 0.00096 0.00096 1.89293 A43 1.93458 -0.00011 0.00000 -0.00090 -0.00090 1.93368 A44 1.93672 -0.00032 0.00000 -0.00267 -0.00267 1.93405 A45 1.93395 -0.00003 0.00000 -0.00056 -0.00056 1.93338 A46 1.89633 0.00025 0.00000 0.00306 0.00306 1.89939 A47 1.87797 0.00003 0.00000 -0.00035 -0.00036 1.87762 A48 1.88233 0.00020 0.00000 0.00163 0.00163 1.88396 A49 1.92749 -0.00003 0.00000 -0.00022 -0.00022 1.92727 A50 1.93810 -0.00008 0.00000 -0.00091 -0.00091 1.93719 A51 1.96473 -0.00016 0.00000 -0.00102 -0.00102 1.96370 A52 1.87370 0.00005 0.00000 -0.00003 -0.00003 1.87367 A53 1.87480 0.00014 0.00000 0.00188 0.00188 1.87668 A54 1.88139 0.00011 0.00000 0.00044 0.00044 1.88183 A55 1.80806 0.00005 0.00000 -0.00242 -0.00242 1.80564 A56 1.92358 0.00008 0.00000 -0.00054 -0.00054 1.92304 A57 1.92781 -0.00039 0.00000 -0.00456 -0.00456 1.92325 A58 1.85680 0.00006 0.00000 -0.00103 -0.00104 1.85576 D1 -3.14158 -0.00002 0.00000 -0.00253 -0.00253 3.13908 D2 -1.01406 0.00002 0.00000 -0.00147 -0.00147 -1.01552 D3 1.00558 0.00002 0.00000 -0.00172 -0.00172 1.00386 D4 -1.04487 -0.00003 0.00000 -0.00264 -0.00264 -1.04751 D5 1.08265 0.00001 0.00000 -0.00157 -0.00157 1.08108 D6 3.10229 0.00001 0.00000 -0.00183 -0.00183 3.10046 D7 1.04489 -0.00005 0.00000 -0.00328 -0.00328 1.04161 D8 -3.11077 -0.00001 0.00000 -0.00221 -0.00221 -3.11298 D9 -1.09113 -0.00001 0.00000 -0.00247 -0.00246 -1.09360 D10 3.10920 -0.00014 0.00000 -0.00415 -0.00415 3.10505 D11 -1.03322 0.00008 0.00000 0.00090 0.00090 -1.03232 D12 0.98395 0.00005 0.00000 0.00053 0.00053 0.98448 D13 0.97877 -0.00012 0.00000 -0.00483 -0.00483 0.97394 D14 3.11954 0.00009 0.00000 0.00022 0.00022 3.11976 D15 -1.14648 0.00006 0.00000 -0.00015 -0.00015 -1.14662 D16 -1.04714 -0.00015 0.00000 -0.00422 -0.00422 -1.05136 D17 1.09363 0.00006 0.00000 0.00083 0.00083 1.09446 D18 3.11080 0.00003 0.00000 0.00046 0.00046 3.11126 D19 -3.00737 -0.00012 0.00000 0.00390 0.00389 -3.00348 D20 -0.96269 0.00005 0.00000 0.00866 0.00868 -0.95401 D21 1.08176 0.00013 0.00000 0.01047 0.01046 1.09222 D22 1.12878 -0.00016 0.00000 0.00051 0.00050 1.12928 D23 -3.10972 0.00001 0.00000 0.00527 0.00529 -3.10443 D24 -1.06527 0.00009 0.00000 0.00708 0.00707 -1.05820 D25 -0.87933 -0.00010 0.00000 0.00240 0.00239 -0.87694 D26 1.16535 0.00007 0.00000 0.00716 0.00718 1.17253 D27 -3.07338 0.00014 0.00000 0.00896 0.00896 -3.06443 D28 -2.97120 0.00050 0.00000 0.01297 0.01298 -2.95822 D29 -0.82851 0.00055 0.00000 0.01379 0.01379 -0.81472 D30 1.18535 0.00025 0.00000 0.00883 0.00884 1.19420 D31 1.26215 -0.00005 0.00001 0.00279 0.00280 1.26496 D32 -2.87835 -0.00001 0.00000 0.00361 0.00362 -2.87473 D33 -0.86448 -0.00030 0.00000 -0.00135 -0.00133 -0.86581 D34 -0.72730 -0.00005 0.00001 0.00248 0.00248 -0.72481 D35 1.41539 -0.00001 0.00000 0.00330 0.00330 1.41869 D36 -2.85393 -0.00030 0.00000 -0.00166 -0.00165 -2.85558 D37 1.07843 0.00002 0.00000 -0.00077 -0.00076 1.07768 D38 -0.96833 0.00014 0.00000 0.00360 0.00360 -0.96473 D39 -1.12296 -0.00021 0.00000 0.00336 0.00335 -1.11961 D40 3.11346 -0.00009 0.00000 0.00772 0.00770 3.12117 D41 -3.13535 0.00015 0.00000 0.00472 0.00473 -3.13063 D42 1.10107 0.00027 0.00000 0.00908 0.00908 1.11015 D43 -2.73520 -0.00002 0.00000 0.01345 0.01345 -2.72175 D44 -0.62057 0.00004 0.00000 0.01585 0.01584 -0.60473 D45 1.46649 0.00012 0.00000 0.01794 0.01794 1.48443 D46 1.40108 0.00007 0.00000 0.01505 0.01505 1.41613 D47 -2.76748 0.00013 0.00000 0.01744 0.01744 -2.75004 D48 -0.68042 0.00022 0.00000 0.01953 0.01953 -0.66088 D49 -0.63013 -0.00001 0.00000 0.01557 0.01557 -0.61456 D50 1.48450 0.00005 0.00000 0.01796 0.01796 1.50246 D51 -2.71163 0.00014 0.00000 0.02005 0.02005 -2.69157 D52 3.13043 0.00024 0.00000 0.00529 0.00528 3.13571 D53 -0.98240 0.00026 0.00000 0.00475 0.00474 -0.97766 D54 1.08447 0.00018 0.00000 0.00336 0.00336 1.08783 D55 0.98730 -0.00026 0.00000 0.00020 0.00020 0.98749 D56 -3.12554 -0.00023 0.00000 -0.00034 -0.00034 -3.12588 D57 -1.05867 -0.00031 0.00000 -0.00173 -0.00172 -1.06039 D58 -1.06743 0.00007 0.00000 0.00192 0.00193 -1.06550 D59 1.10292 0.00010 0.00000 0.00139 0.00139 1.10431 D60 -3.11339 0.00002 0.00000 0.00000 0.00000 -3.11339 D61 1.14118 0.00035 0.00000 -0.00012 -0.00012 1.14106 D62 -2.97040 -0.00015 0.00000 -0.00056 -0.00055 -2.97095 D63 -0.93342 -0.00009 0.00000 -0.00289 -0.00289 -0.93631 D64 -3.09257 -0.00007 0.00000 0.02756 0.02755 -3.06502 D65 -0.98384 -0.00004 0.00000 0.02903 0.02903 -0.95482 D66 1.10682 -0.00001 0.00000 0.02895 0.02895 1.13577 D67 1.00542 0.00016 0.00000 0.03015 0.03015 1.03557 D68 3.11415 0.00019 0.00000 0.03163 0.03162 -3.13741 D69 -1.07837 0.00021 0.00000 0.03155 0.03155 -1.04682 D70 -1.06361 0.00001 0.00000 0.02718 0.02718 -1.03643 D71 1.04512 0.00004 0.00000 0.02865 0.02865 1.07377 D72 3.13578 0.00006 0.00000 0.02857 0.02857 -3.11883 D73 -3.10422 -0.00006 0.00000 -0.01621 -0.01621 -3.12043 D74 -1.02768 -0.00007 0.00000 -0.01697 -0.01697 -1.04465 D75 1.08361 -0.00010 0.00000 -0.01777 -0.01777 1.06584 D76 -0.93249 -0.00005 0.00000 -0.01693 -0.01693 -0.94941 D77 1.14405 -0.00006 0.00000 -0.01769 -0.01769 1.12637 D78 -3.02784 -0.00009 0.00000 -0.01849 -0.01848 -3.04633 D79 1.13248 0.00006 0.00000 -0.01321 -0.01321 1.11927 D80 -3.07416 0.00004 0.00000 -0.01397 -0.01397 -3.08814 D81 -0.96288 0.00001 0.00000 -0.01477 -0.01477 -0.97765 Item Value Threshold Converged? Maximum Force 0.001674 0.000450 NO RMS Force 0.000358 0.000300 NO Maximum Displacement 0.085456 0.001800 NO RMS Displacement 0.017055 0.001200 NO Predicted change in Energy=-7.499966D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020692 0.044019 -0.027603 2 6 0 0.022604 0.079169 1.504313 3 6 0 1.428601 -0.048206 2.105568 4 6 0 1.480694 0.033480 3.643621 5 6 0 2.937739 0.094352 4.144845 6 6 0 3.090486 -0.080003 5.676900 7 6 0 4.383345 0.543650 6.230549 8 6 0 4.477738 0.348693 7.750643 9 1 0 5.359602 0.860285 8.154718 10 1 0 3.586155 0.737220 8.247872 11 1 0 4.568162 -0.716974 8.001965 12 6 0 5.635191 -0.008541 5.532007 13 1 0 6.540307 0.436813 5.960799 14 1 0 5.711507 -1.096442 5.663323 15 1 0 5.642162 0.200675 4.456696 16 1 0 4.318318 1.623453 6.026849 17 8 0 1.992826 0.508019 6.369055 18 1 0 1.229253 -0.037969 6.090896 19 1 0 3.121161 -1.162162 5.897234 20 1 0 3.533731 -0.674001 3.631399 21 1 0 3.350897 1.064287 3.836791 22 1 0 0.990551 0.964965 3.954764 23 7 0 0.751180 -1.045182 4.344697 24 1 0 1.157249 -1.952858 4.113663 25 1 0 -0.217238 -1.076440 4.030614 26 1 0 1.883401 -0.997412 1.780595 27 1 0 2.064921 0.749408 1.696016 28 1 0 -0.435006 1.017279 1.849875 29 1 0 -0.618184 -0.730979 1.880637 30 1 0 -0.995279 0.134256 -0.428345 31 1 0 0.617595 0.865570 -0.441819 32 1 0 0.445724 -0.894928 -0.403179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532320 0.000000 3 C 2.557564 1.534457 0.000000 4 C 3.950899 2.589354 1.541101 0.000000 5 C 5.091269 3.933274 2.540959 1.542047 0.000000 6 C 6.479226 5.181478 3.939198 2.595868 1.549491 7 C 7.645053 6.447411 5.108451 3.921460 2.577170 8 C 8.969905 7.677076 6.428191 5.094042 3.929131 9 H 9.804113 8.562802 7.271199 6.006624 4.746699 10 H 9.037507 7.655554 6.557425 5.111491 4.203397 11 H 9.259188 7.969656 6.713538 5.393589 4.265431 12 C 7.901558 6.908773 5.425630 4.563728 3.034972 13 H 8.861187 7.903710 6.420872 5.579577 4.048885 14 H 8.128509 7.144441 5.665660 4.822416 3.378987 15 H 7.192663 6.349075 4.831547 4.243449 2.724420 16 H 7.590823 6.425831 5.149889 4.032357 2.790356 17 O 6.709832 5.266061 4.336480 2.813442 2.451752 18 H 6.237257 4.744098 3.990324 2.461195 2.592980 19 H 6.794960 5.517220 4.299115 3.033062 2.164102 20 H 5.123015 4.173699 2.674201 2.171552 1.099636 21 H 5.202380 4.181919 2.816025 2.144186 1.098349 22 H 4.200954 2.779616 2.153585 1.097595 2.141410 23 N 4.564754 3.140504 2.542943 1.478922 2.473766 24 H 4.735964 3.496463 2.780967 2.066662 2.713334 25 H 4.216771 2.788396 2.733468 2.065105 3.367147 26 H 2.797114 2.167469 1.101565 2.166974 2.809494 27 H 2.765377 2.158015 1.099465 2.155699 2.680983 28 H 2.163290 1.099487 2.161867 2.802730 4.182594 29 H 2.156424 1.099349 2.169355 2.845663 4.295625 30 H 1.095871 2.185014 3.511296 4.766708 6.031938 31 H 1.096729 2.181712 2.825225 4.257715 5.197628 32 H 1.096965 2.183214 2.824323 4.278983 5.279521 6 7 8 9 10 6 C 0.000000 7 C 1.538491 0.000000 8 C 2.531533 1.535450 0.000000 9 H 3.488927 2.180771 1.096671 0.000000 10 H 2.742889 2.177745 1.092296 1.780151 0.000000 11 H 2.827576 2.182028 1.098629 1.771287 1.771859 12 C 2.549828 1.536227 2.527778 2.776585 3.482906 13 H 3.499852 2.176388 2.732306 2.527187 3.748061 14 H 2.811242 2.185329 2.822677 3.187424 3.815669 15 H 2.842310 2.202000 3.496838 3.767000 4.346039 16 H 2.128802 1.100772 2.149860 2.488880 2.500883 17 O 1.424678 2.394793 2.847624 3.827253 2.474103 18 H 1.907183 3.210308 3.668368 4.703829 3.287621 19 H 1.104788 2.148023 2.749202 3.767910 3.057674 20 H 2.175631 2.993342 4.348014 5.113536 4.827640 21 H 2.182478 2.658399 4.135224 4.766655 4.429441 22 H 2.909886 4.107037 5.191239 6.061285 5.021932 23 N 2.859841 4.390154 5.237423 6.275717 5.142841 24 H 3.112668 4.595808 5.436029 6.473305 5.497980 25 H 3.826772 5.350679 6.157306 7.201408 5.961579 26 H 4.180895 5.331667 6.647109 7.494295 6.908979 27 H 4.193702 5.097000 6.529989 7.251347 6.726151 28 H 5.317823 6.529252 7.707213 8.564647 7.561913 29 H 5.346925 6.749941 7.847999 8.810796 7.770055 30 H 7.349380 8.569601 9.843563 10.704232 9.830047 31 H 6.666935 7.668442 9.071070 9.817694 9.183657 32 H 6.680287 7.847338 9.180880 10.023202 9.347026 11 12 13 14 15 11 H 0.000000 12 C 2.782288 0.000000 13 H 3.063812 1.096102 0.000000 14 H 2.630681 1.098452 1.768128 0.000000 15 H 3.816345 1.095497 1.767697 1.772927 0.000000 16 H 3.072639 2.154630 2.519864 3.077492 2.498448 17 O 3.286237 3.772838 4.566326 4.111075 4.131493 18 H 3.906602 4.441341 5.333821 4.625341 4.711828 19 H 2.592662 2.790086 3.775093 2.601716 3.207479 20 H 4.491519 2.910547 3.962262 3.008302 2.427273 21 H 4.690767 3.040183 3.882972 3.684759 2.525867 22 H 5.657566 5.000809 5.924771 5.427337 4.740629 23 N 5.296479 5.132046 6.190485 5.132860 5.048407 24 H 5.317954 5.083703 6.172500 4.886324 4.986965 25 H 6.229037 6.135594 7.188878 6.149484 6.012082 26 H 6.781742 5.396933 6.420116 5.453418 4.767097 27 H 6.941288 5.294916 6.189925 5.695987 4.551825 28 H 8.117114 7.173402 8.117367 7.535902 6.662907 29 H 8.023031 7.277301 8.321986 7.382903 6.833446 30 H 10.136399 8.916799 9.884218 9.143522 8.241581 31 H 9.455629 7.850283 8.732461 8.189639 7.048675 32 H 9.363366 7.933642 8.911661 8.035641 7.198729 16 17 18 19 20 16 H 0.000000 17 O 2.601771 0.000000 18 H 3.508098 0.979040 0.000000 19 H 3.034739 2.070087 2.209215 0.000000 20 H 3.410579 3.356533 3.429909 2.354257 0.000000 21 H 2.458642 2.926799 3.285929 3.042249 1.759903 22 H 3.975069 2.653706 2.371901 3.582926 3.042784 23 N 4.761904 2.837630 2.071773 2.835642 2.896405 24 H 5.142241 3.441060 2.753440 2.768262 2.741481 25 H 5.643195 3.586530 2.723145 3.825771 3.793559 26 H 5.552335 4.830348 4.463982 4.301850 2.500731 27 H 4.959623 4.679824 4.542386 4.734974 2.815883 28 H 6.356780 5.155259 4.676491 5.811833 4.667454 29 H 6.863197 5.338388 4.649685 5.504695 4.506307 30 H 8.492440 7.434589 6.890479 7.657593 6.135692 31 H 7.490888 6.957522 6.623207 7.110776 5.240728 32 H 7.917354 7.086956 6.597069 6.850153 5.085510 21 22 23 24 25 21 H 0.000000 22 H 2.365378 0.000000 23 N 3.386201 2.061562 0.000000 24 H 3.740576 2.926897 1.020854 0.000000 25 H 4.165557 2.373150 1.018556 1.632243 0.000000 26 H 3.260689 3.061881 2.803360 2.623619 3.079206 27 H 2.517101 2.510513 3.458609 3.737797 3.740630 28 H 4.275875 2.542736 3.447451 4.059769 3.030957 29 H 4.775261 3.125101 2.836454 3.103474 2.214159 30 H 6.159999 4.883159 5.217578 5.442357 4.685450 31 H 5.081037 4.413493 5.155536 5.383974 4.946817 32 H 5.500537 4.769456 4.760064 4.693330 4.486757 26 27 28 29 30 26 H 0.000000 27 H 1.758262 0.000000 28 H 3.072263 2.518941 0.000000 29 H 2.517721 3.069965 1.758098 0.000000 30 H 3.800906 3.775731 2.506775 2.494439 0.000000 31 H 3.164189 2.584296 2.526430 3.077323 1.770978 32 H 2.616541 3.119658 3.083583 2.524796 1.770972 31 32 31 H 0.000000 32 H 1.769290 0.000000 Stoichiometry C9H21NO Framework group C1[X(C9H21NO)] Deg. of freedom 90 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 4.845329 0.743015 -0.182662 2 6 0 3.622965 -0.178401 -0.252121 3 6 0 2.302370 0.555639 0.015779 4 6 0 1.042580 -0.325130 -0.094528 5 6 0 -0.238356 0.528823 -0.005783 6 6 0 -1.541609 -0.294781 0.149554 7 6 0 -2.792667 0.454857 -0.340193 8 6 0 -4.050192 -0.409697 -0.170545 9 1 0 -4.928784 0.094391 -0.590852 10 1 0 -3.927107 -1.375272 -0.666152 11 1 0 -4.252860 -0.598354 0.892620 12 6 0 -2.964846 1.810155 0.362313 13 1 0 -3.873913 2.310944 0.009826 14 1 0 -3.062387 1.680678 1.448738 15 1 0 -2.123238 2.487221 0.179582 16 1 0 -2.643919 0.636207 -1.415686 17 8 0 -1.459105 -1.520791 -0.571416 18 1 0 -0.750432 -2.011084 -0.106749 19 1 0 -1.682761 -0.513565 1.223224 20 1 0 -0.151700 1.232195 0.835025 21 1 0 -0.289646 1.139860 -0.917032 22 1 0 1.045164 -0.805996 -1.081177 23 7 0 0.977144 -1.434781 0.880975 24 1 0 0.960345 -1.066360 1.832882 25 1 0 1.812896 -2.012947 0.812417 26 1 0 2.332980 1.015154 1.016456 27 1 0 2.205655 1.386859 -0.697344 28 1 0 3.578201 -0.653714 -1.242548 29 1 0 3.749437 -0.994325 0.473718 30 1 0 5.772831 0.192019 -0.375219 31 1 0 4.774940 1.548347 -0.923809 32 1 0 4.933680 1.210661 0.805687 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4729292 0.4042440 0.3676445 Standard basis: 6-31G(d) (6D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 207 symmetry adapted basis functions of A symmetry. 207 basis functions, 392 primitive gaussians, 207 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 670.3415816741 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.12D-03 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-13362/385177/Gau-23276.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000864 -0.000120 0.000300 Ang= -0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -485.582194576 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0098 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 -0.000014903 -0.000006045 -0.000008278 2 6 0.000039327 0.000056397 -0.000053756 3 6 -0.000035665 0.000330039 0.000314413 4 6 0.000741217 0.000049473 -0.000389537 5 6 -0.000323027 -0.000058725 -0.000063430 6 6 -0.000094276 0.000169750 0.000350845 7 6 -0.000110441 -0.000072396 -0.000282814 8 6 0.000020514 -0.000050341 -0.000126153 9 1 -0.000034261 -0.000003334 0.000043813 10 1 0.000056066 0.000119407 0.000027970 11 1 0.000019077 0.000040140 -0.000046329 12 6 0.000020621 0.000073639 0.000083612 13 1 0.000042871 -0.000034304 -0.000048516 14 1 -0.000044601 0.000034522 -0.000004466 15 1 0.000139043 0.000031385 0.000144905 16 1 0.000082168 0.000035096 0.000080833 17 8 0.000132224 -0.000842123 -0.000430538 18 1 -0.000227880 0.000529042 -0.000238933 19 1 -0.000110857 -0.000072879 -0.000021326 20 1 -0.000019889 -0.000098552 0.000117919 21 1 0.000040212 0.000040177 0.000002229 22 1 -0.000139332 -0.000128740 0.000076463 23 7 -0.000294835 -0.000398103 0.000983744 24 1 0.000082233 0.000136301 -0.000167720 25 1 0.000029938 -0.000076756 0.000100486 26 1 -0.000026881 0.000074254 0.000169676 27 1 0.000021215 0.000143933 -0.000439557 28 1 0.000041592 -0.000004578 -0.000037643 29 1 -0.000010665 -0.000007295 -0.000111832 30 1 0.000033963 -0.000010819 -0.000033345 31 1 -0.000026441 -0.000022931 0.000014697 32 1 -0.000028328 0.000024368 -0.000007435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000983744 RMS 0.000212971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001304783 RMS 0.000218648 Search for a local minimum. Step number 7 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 DE= -5.08D-05 DEPred=-7.50D-05 R= 6.78D-01 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 2.1213D-01 3.6181D-01 Trust test= 6.78D-01 RLast= 1.21D-01 DXMaxT set to 2.12D-01 ITU= 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00223 0.00231 0.00239 0.00243 0.00260 Eigenvalues --- 0.00275 0.00304 0.00867 0.01117 0.02221 Eigenvalues --- 0.03258 0.03286 0.03371 0.03422 0.03757 Eigenvalues --- 0.04213 0.04398 0.04656 0.04692 0.04735 Eigenvalues --- 0.04765 0.04807 0.04832 0.05173 0.05268 Eigenvalues --- 0.05418 0.05430 0.05462 0.05492 0.05507 Eigenvalues --- 0.06122 0.07731 0.08375 0.08569 0.08680 Eigenvalues --- 0.12243 0.12551 0.12725 0.15094 0.15987 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.16129 0.16264 Eigenvalues --- 0.16794 0.17003 0.17985 0.18264 0.19839 Eigenvalues --- 0.21262 0.21893 0.23222 0.24825 0.27328 Eigenvalues --- 0.28299 0.28538 0.28606 0.28734 0.28972 Eigenvalues --- 0.30229 0.31317 0.31778 0.31820 0.31955 Eigenvalues --- 0.31960 0.31993 0.32011 0.32044 0.32071 Eigenvalues --- 0.32099 0.32117 0.32133 0.32144 0.32150 Eigenvalues --- 0.32166 0.32185 0.32203 0.32246 0.35114 Eigenvalues --- 0.37600 0.44301 0.44426 0.44546 0.55473 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.69781585D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.76108 0.23892 Iteration 1 RMS(Cart)= 0.01071543 RMS(Int)= 0.00002871 Iteration 2 RMS(Cart)= 0.00004837 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89567 0.00003 0.00006 -0.00007 0.00000 2.89566 R2 2.07090 -0.00002 -0.00049 0.00072 0.00023 2.07112 R3 2.07252 -0.00004 -0.00050 0.00067 0.00017 2.07268 R4 2.07296 -0.00003 -0.00053 0.00076 0.00023 2.07319 R5 2.89970 0.00008 0.00012 0.00002 0.00014 2.89984 R6 2.07773 -0.00003 -0.00054 0.00078 0.00024 2.07797 R7 2.07747 -0.00002 -0.00047 0.00065 0.00018 2.07765 R8 2.91226 0.00015 0.00082 -0.00089 -0.00007 2.91219 R9 2.08166 -0.00013 -0.00051 0.00049 -0.00001 2.08164 R10 2.07769 0.00028 -0.00035 0.00122 0.00087 2.07856 R11 2.91405 -0.00051 -0.00005 -0.00148 -0.00153 2.91252 R12 2.07415 -0.00003 -0.00021 0.00015 -0.00006 2.07410 R13 2.79476 0.00078 -0.00112 0.00389 0.00278 2.79753 R14 2.92811 -0.00049 -0.00159 0.00185 0.00026 2.92837 R15 2.07801 0.00000 -0.00046 0.00075 0.00029 2.07830 R16 2.07558 0.00005 -0.00048 0.00087 0.00039 2.07597 R17 2.90733 0.00020 -0.00032 0.00087 0.00055 2.90788 R18 2.69225 -0.00038 0.00001 -0.00048 -0.00047 2.69178 R19 2.08775 0.00006 -0.00050 0.00096 0.00047 2.08821 R20 2.90158 -0.00012 -0.00017 -0.00006 -0.00023 2.90135 R21 2.90305 0.00002 0.00009 -0.00016 -0.00008 2.90297 R22 2.08016 0.00002 -0.00054 0.00090 0.00036 2.08052 R23 2.07241 -0.00001 -0.00038 0.00051 0.00014 2.07254 R24 2.06414 0.00001 -0.00052 0.00083 0.00031 2.06445 R25 2.07611 -0.00005 -0.00057 0.00080 0.00023 2.07634 R26 2.07133 0.00000 -0.00053 0.00083 0.00030 2.07163 R27 2.07577 -0.00004 -0.00053 0.00075 0.00022 2.07599 R28 2.07019 -0.00013 -0.00057 0.00061 0.00004 2.07023 R29 1.85012 -0.00005 -0.00091 0.00187 0.00096 1.85108 R30 1.92914 -0.00005 -0.00016 0.00021 0.00005 1.92918 R31 1.92479 -0.00006 -0.00010 0.00004 -0.00006 1.92474 A1 1.94427 0.00005 0.00018 -0.00002 0.00017 1.94444 A2 1.93876 -0.00001 0.00030 -0.00064 -0.00034 1.93842 A3 1.94061 0.00002 0.00006 -0.00003 0.00003 1.94064 A4 1.88050 -0.00002 -0.00024 0.00033 0.00009 1.88060 A5 1.88020 -0.00004 -0.00027 0.00028 0.00001 1.88022 A6 1.87653 0.00000 -0.00007 0.00011 0.00005 1.87658 A7 1.97248 0.00003 -0.00001 0.00019 0.00018 1.97266 A8 1.91056 -0.00001 -0.00002 -0.00016 -0.00018 1.91038 A9 1.90138 -0.00008 -0.00010 -0.00048 -0.00058 1.90080 A10 1.90608 -0.00002 -0.00018 0.00026 0.00008 1.90616 A11 1.91641 0.00005 0.00022 0.00010 0.00031 1.91673 A12 1.85312 0.00003 0.00011 0.00009 0.00019 1.85331 A13 2.00164 0.00033 0.00005 0.00153 0.00158 2.00321 A14 1.91159 0.00001 -0.00014 -0.00007 -0.00020 1.91139 A15 1.90088 -0.00035 -0.00035 -0.00107 -0.00142 1.89946 A16 1.90302 -0.00027 -0.00087 -0.00017 -0.00103 1.90199 A17 1.88993 0.00022 0.00104 0.00062 0.00166 1.89160 A18 1.85071 0.00004 0.00030 -0.00104 -0.00075 1.84997 A19 1.93738 0.00021 -0.00073 0.00254 0.00182 1.93920 A20 1.88894 -0.00022 -0.00183 0.00311 0.00128 1.89022 A21 2.00179 0.00059 0.00212 -0.00003 0.00209 2.00389 A22 1.87162 0.00017 0.00030 -0.00046 -0.00016 1.87146 A23 1.91856 -0.00073 0.00036 -0.00424 -0.00388 1.91467 A24 1.83829 -0.00005 -0.00035 -0.00098 -0.00135 1.83695 A25 1.99334 -0.00130 -0.00096 -0.00318 -0.00414 1.98920 A26 1.91003 0.00041 0.00090 -0.00078 0.00011 1.91014 A27 1.87457 0.00044 0.00041 0.00072 0.00114 1.87571 A28 1.90669 0.00034 -0.00015 0.00066 0.00050 1.90719 A29 1.91729 0.00034 -0.00052 0.00223 0.00171 1.91900 A30 1.85689 -0.00016 0.00042 0.00061 0.00103 1.85792 A31 1.97473 0.00037 0.00085 -0.00040 0.00045 1.97519 A32 1.93689 -0.00067 -0.00130 -0.00067 -0.00197 1.93492 A33 1.88615 -0.00004 -0.00001 -0.00038 -0.00039 1.88576 A34 1.88106 0.00028 -0.00017 0.00116 0.00099 1.88205 A35 1.87755 -0.00004 0.00045 0.00086 0.00131 1.87886 A36 1.90581 0.00010 0.00022 -0.00056 -0.00034 1.90548 A37 1.93527 -0.00005 -0.00013 -0.00002 -0.00015 1.93512 A38 1.95567 0.00022 0.00067 0.00008 0.00074 1.95641 A39 1.85606 0.00001 0.00038 0.00019 0.00058 1.85663 A40 1.93310 -0.00016 -0.00020 -0.00037 -0.00058 1.93252 A41 1.88745 0.00000 -0.00052 -0.00012 -0.00063 1.88681 A42 1.89293 -0.00003 -0.00023 0.00027 0.00004 1.89297 A43 1.93368 0.00005 0.00021 -0.00037 -0.00016 1.93353 A44 1.93405 0.00002 0.00064 -0.00109 -0.00045 1.93360 A45 1.93338 -0.00005 0.00013 -0.00035 -0.00022 1.93317 A46 1.89939 -0.00008 -0.00073 0.00081 0.00008 1.89947 A47 1.87762 -0.00001 0.00008 -0.00021 -0.00013 1.87749 A48 1.88396 0.00006 -0.00039 0.00130 0.00091 1.88488 A49 1.92727 0.00008 0.00005 0.00010 0.00016 1.92742 A50 1.93719 -0.00007 0.00022 -0.00068 -0.00046 1.93673 A51 1.96370 0.00013 0.00024 0.00023 0.00048 1.96418 A52 1.87367 -0.00001 0.00001 -0.00012 -0.00011 1.87356 A53 1.87668 -0.00013 -0.00045 0.00016 -0.00029 1.87639 A54 1.88183 -0.00001 -0.00011 0.00031 0.00021 1.88204 A55 1.80564 0.00055 0.00058 0.00175 0.00233 1.80797 A56 1.92304 -0.00040 0.00013 -0.00227 -0.00214 1.92089 A57 1.92325 0.00025 0.00109 -0.00089 0.00020 1.92344 A58 1.85576 0.00003 0.00025 -0.00046 -0.00021 1.85555 D1 3.13908 0.00001 0.00060 -0.00121 -0.00060 3.13848 D2 -1.01552 0.00000 0.00035 -0.00086 -0.00051 -1.01603 D3 1.00386 -0.00002 0.00041 -0.00111 -0.00070 1.00316 D4 -1.04751 0.00001 0.00063 -0.00123 -0.00060 -1.04811 D5 1.08108 0.00000 0.00038 -0.00089 -0.00051 1.08057 D6 3.10046 -0.00002 0.00044 -0.00114 -0.00070 3.09976 D7 1.04161 0.00002 0.00078 -0.00153 -0.00075 1.04086 D8 -3.11298 0.00000 0.00053 -0.00119 -0.00066 -3.11364 D9 -1.09360 -0.00002 0.00059 -0.00144 -0.00085 -1.09445 D10 3.10505 0.00013 0.00099 -0.00210 -0.00110 3.10394 D11 -1.03232 0.00001 -0.00021 -0.00127 -0.00148 -1.03381 D12 0.98448 -0.00012 -0.00013 -0.00315 -0.00327 0.98121 D13 0.97394 0.00014 0.00115 -0.00220 -0.00105 0.97289 D14 3.11976 0.00002 -0.00005 -0.00138 -0.00143 3.11833 D15 -1.14662 -0.00011 0.00003 -0.00325 -0.00322 -1.14984 D16 -1.05136 0.00008 0.00101 -0.00251 -0.00150 -1.05286 D17 1.09446 -0.00003 -0.00020 -0.00168 -0.00188 1.09258 D18 3.11126 -0.00017 -0.00011 -0.00356 -0.00367 3.10759 D19 -3.00348 -0.00015 -0.00093 0.00147 0.00054 -3.00294 D20 -0.95401 0.00005 -0.00207 0.00424 0.00216 -0.95185 D21 1.09222 0.00020 -0.00250 0.00513 0.00263 1.09485 D22 1.12928 -0.00019 -0.00012 0.00060 0.00048 1.12976 D23 -3.10443 0.00001 -0.00126 0.00337 0.00210 -3.10233 D24 -1.05820 0.00016 -0.00169 0.00425 0.00257 -1.05563 D25 -0.87694 -0.00021 -0.00057 0.00158 0.00101 -0.87593 D26 1.17253 -0.00001 -0.00171 0.00436 0.00264 1.17516 D27 -3.06443 0.00014 -0.00214 0.00524 0.00310 -3.06132 D28 -2.95822 -0.00015 -0.00310 -0.00202 -0.00512 -2.96334 D29 -0.81472 -0.00032 -0.00330 -0.00401 -0.00731 -0.82203 D30 1.19420 -0.00006 -0.00211 -0.00332 -0.00543 1.18877 D31 1.26496 -0.00011 -0.00067 -0.00691 -0.00758 1.25737 D32 -2.87473 -0.00027 -0.00086 -0.00891 -0.00977 -2.88450 D33 -0.86581 -0.00002 0.00032 -0.00821 -0.00789 -0.87371 D34 -0.72481 0.00023 -0.00059 -0.00339 -0.00398 -0.72879 D35 1.41869 0.00006 -0.00079 -0.00538 -0.00617 1.41252 D36 -2.85558 0.00032 0.00040 -0.00468 -0.00429 -2.85987 D37 1.07768 -0.00001 0.00018 -0.00180 -0.00162 1.07605 D38 -0.96473 0.00003 -0.00086 0.00067 -0.00020 -0.96493 D39 -1.11961 -0.00015 -0.00080 -0.00169 -0.00248 -1.12209 D40 3.12117 -0.00010 -0.00184 0.00078 -0.00106 3.12011 D41 -3.13063 0.00002 -0.00113 0.00137 0.00024 -3.13039 D42 1.11015 0.00007 -0.00217 0.00384 0.00166 1.11182 D43 -2.72175 -0.00003 -0.00321 0.00648 0.00326 -2.71848 D44 -0.60473 0.00011 -0.00378 0.00722 0.00343 -0.60129 D45 1.48443 -0.00018 -0.00429 0.00590 0.00161 1.48604 D46 1.41613 0.00010 -0.00360 0.00925 0.00565 1.42178 D47 -2.75004 0.00024 -0.00417 0.00999 0.00582 -2.74422 D48 -0.66088 -0.00005 -0.00467 0.00867 0.00400 -0.65688 D49 -0.61456 -0.00010 -0.00372 0.00687 0.00315 -0.61141 D50 1.50246 0.00004 -0.00429 0.00761 0.00332 1.50578 D51 -2.69157 -0.00025 -0.00479 0.00629 0.00150 -2.69007 D52 3.13571 -0.00019 -0.00126 -0.00713 -0.00839 3.12732 D53 -0.97766 -0.00027 -0.00113 -0.00757 -0.00871 -0.98637 D54 1.08783 -0.00017 -0.00080 -0.00709 -0.00789 1.07994 D55 0.98749 0.00021 -0.00005 -0.00685 -0.00690 0.98059 D56 -3.12588 0.00013 0.00008 -0.00730 -0.00722 -3.13310 D57 -1.06039 0.00023 0.00041 -0.00681 -0.00640 -1.06679 D58 -1.06550 -0.00004 -0.00046 -0.00726 -0.00772 -1.07323 D59 1.10431 -0.00012 -0.00033 -0.00771 -0.00804 1.09627 D60 -3.11339 -0.00002 0.00000 -0.00722 -0.00722 -3.12061 D61 1.14106 -0.00053 0.00003 -0.01510 -0.01507 1.12598 D62 -2.97095 -0.00031 0.00013 -0.01524 -0.01511 -2.98606 D63 -0.93631 -0.00014 0.00069 -0.01388 -0.01319 -0.94950 D64 -3.06502 0.00005 -0.00658 0.00795 0.00137 -3.06365 D65 -0.95482 0.00000 -0.00693 0.00800 0.00106 -0.95376 D66 1.13577 0.00005 -0.00692 0.00868 0.00177 1.13754 D67 1.03557 -0.00009 -0.00720 0.00814 0.00094 1.03651 D68 -3.13741 -0.00014 -0.00756 0.00819 0.00063 -3.13678 D69 -1.04682 -0.00009 -0.00754 0.00887 0.00134 -1.04549 D70 -1.03643 0.00004 -0.00649 0.00810 0.00161 -1.03482 D71 1.07377 -0.00001 -0.00684 0.00814 0.00130 1.07507 D72 -3.11883 0.00004 -0.00683 0.00883 0.00201 -3.11682 D73 -3.12043 0.00007 0.00387 0.00149 0.00536 -3.11507 D74 -1.04465 0.00007 0.00406 0.00098 0.00503 -1.03962 D75 1.06584 0.00009 0.00425 0.00106 0.00530 1.07114 D76 -0.94941 0.00006 0.00404 0.00124 0.00528 -0.94413 D77 1.12637 0.00005 0.00423 0.00072 0.00495 1.13132 D78 -3.04633 0.00008 0.00442 0.00081 0.00522 -3.04110 D79 1.11927 -0.00006 0.00316 0.00104 0.00420 1.12347 D80 -3.08814 -0.00007 0.00334 0.00053 0.00387 -3.08427 D81 -0.97765 -0.00004 0.00353 0.00061 0.00414 -0.97351 Item Value Threshold Converged? Maximum Force 0.001305 0.000450 NO RMS Force 0.000219 0.000300 YES Maximum Displacement 0.041285 0.001800 NO RMS Displacement 0.010720 0.001200 NO Predicted change in Energy=-2.350241D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012261 0.052276 -0.024559 2 6 0 0.018879 0.081068 1.507474 3 6 0 1.426793 -0.047615 2.104130 4 6 0 1.485891 0.029009 3.642153 5 6 0 2.943501 0.089548 4.139266 6 6 0 3.093733 -0.083272 5.671881 7 6 0 4.384356 0.543353 6.228196 8 6 0 4.469700 0.359820 7.750125 9 1 0 5.349109 0.874759 8.155492 10 1 0 3.574885 0.752273 8.238751 11 1 0 4.559287 -0.704055 8.009731 12 6 0 5.640187 -0.015117 5.541998 13 1 0 6.543328 0.428914 5.976687 14 1 0 5.711784 -1.102845 5.678283 15 1 0 5.657145 0.190019 4.465991 16 1 0 4.321982 1.621989 6.016596 17 8 0 1.992551 0.503570 6.358915 18 1 0 1.227164 -0.034643 6.069049 19 1 0 3.124420 -1.165534 5.892951 20 1 0 3.537305 -0.681538 3.627055 21 1 0 3.357819 1.058490 3.828913 22 1 0 0.995192 0.957875 3.960072 23 7 0 0.762962 -1.054027 4.346401 24 1 0 1.170818 -1.959277 4.108974 25 1 0 -0.207242 -1.087650 4.038228 26 1 0 1.880656 -0.995839 1.775031 27 1 0 2.061218 0.751043 1.692443 28 1 0 -0.438605 1.017476 1.858195 29 1 0 -0.620344 -0.731352 1.881836 30 1 0 -1.005124 0.142715 -0.421986 31 1 0 0.606829 0.876581 -0.436892 32 1 0 0.437644 -0.884519 -0.405423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532318 0.000000 3 C 2.557771 1.534529 0.000000 4 C 3.951823 2.590693 1.541064 0.000000 5 C 5.092248 3.934439 2.541849 1.541238 0.000000 6 C 6.477906 5.179191 3.938122 2.591825 1.549627 7 C 7.645477 6.446419 5.109242 3.918325 2.577913 8 C 8.967109 7.671909 6.426706 5.088024 3.929457 9 H 9.801615 8.557887 7.270098 6.000831 4.746955 10 H 9.025773 7.642368 6.548870 5.100561 4.200432 11 H 9.262684 7.969384 6.717110 5.390630 4.268615 12 C 7.916101 6.919952 5.438077 4.568319 3.041501 13 H 8.877592 7.916015 6.434494 5.584590 4.055865 14 H 8.145015 7.155869 5.678841 4.825463 3.384341 15 H 7.214480 6.368260 4.850849 4.254879 2.735088 16 H 7.585067 6.420538 5.145589 4.027279 2.788002 17 O 6.698803 5.254557 4.327480 2.804052 2.450013 18 H 6.214145 4.720308 3.969963 2.441478 2.585595 19 H 6.795993 5.516413 4.299634 3.029489 2.164110 20 H 5.128227 4.177741 2.678698 2.171038 1.099789 21 H 5.201391 4.182458 2.815530 2.144488 1.098558 22 H 4.202802 2.781585 2.154486 1.097565 2.140563 23 N 4.570859 3.146682 2.545843 1.480391 2.470914 24 H 4.740748 3.501110 2.781974 2.066512 2.709429 25 H 4.225381 2.796739 2.737239 2.066518 3.364994 26 H 2.797851 2.167378 1.101557 2.166171 2.810215 27 H 2.763078 2.157366 1.099925 2.157245 2.683829 28 H 2.163251 1.099616 2.162085 2.804150 4.183656 29 H 2.156062 1.099445 2.169719 2.848348 4.297773 30 H 1.095992 2.185223 3.511653 4.768156 6.033198 31 H 1.096817 2.181532 2.825468 4.257903 5.198141 32 H 1.097084 2.183322 2.824301 4.279746 5.280371 6 7 8 9 10 6 C 0.000000 7 C 1.538784 0.000000 8 C 2.531544 1.535328 0.000000 9 H 3.488964 2.180607 1.096743 0.000000 10 H 2.741983 2.177435 1.092460 1.780394 0.000000 11 H 2.828209 2.181856 1.098749 1.771360 1.772678 12 C 2.550675 1.536187 2.527141 2.776141 3.482361 13 H 3.500707 2.176583 2.729430 2.524308 3.746085 14 H 2.809584 2.185049 2.823949 3.190457 3.816255 15 H 2.846039 2.202318 3.496340 3.765126 4.345763 16 H 2.129634 1.100963 2.149422 2.487613 2.500507 17 O 1.424431 2.395705 2.844714 3.825174 2.469700 18 H 1.908976 3.213607 3.673644 4.708576 3.292209 19 H 1.105036 2.149447 2.754192 3.772416 3.063279 20 H 2.176233 2.997297 4.353560 5.119710 4.829593 21 H 2.184009 2.660020 4.135254 4.766370 4.425784 22 H 2.901405 4.099104 5.176328 6.046904 5.000419 23 N 2.851623 4.382611 5.227256 6.265950 5.130304 24 H 3.108002 4.591415 5.433122 6.470254 5.494279 25 H 3.817595 5.342182 6.143869 7.188598 5.944257 26 H 4.182078 5.335571 6.651519 7.499306 6.906952 27 H 4.195008 5.100310 6.530647 7.252347 6.719028 28 H 5.313497 6.525539 7.696675 8.554177 7.542542 29 H 5.345915 6.750018 7.844489 8.807537 7.759604 30 H 7.347578 8.569243 9.838914 10.699780 9.816130 31 H 6.665066 7.668387 9.067307 9.814188 9.170147 32 H 6.680600 7.849857 9.182527 10.025308 9.340402 11 12 13 14 15 11 H 0.000000 12 C 2.780771 0.000000 13 H 3.058318 1.096258 0.000000 14 H 2.631147 1.098568 1.768274 0.000000 15 H 3.816118 1.095518 1.767652 1.773171 0.000000 16 H 3.072358 2.154767 2.521785 3.077454 2.497513 17 O 3.282025 3.773810 4.567412 4.108105 4.136511 18 H 3.913746 4.444428 5.337136 4.626616 4.716461 19 H 2.598570 2.788496 3.773355 2.597011 3.207559 20 H 4.500312 2.921170 3.973669 3.018839 2.440726 21 H 4.693542 3.049016 3.893169 3.692247 2.539096 22 H 5.644867 5.002518 5.926918 5.426330 4.751774 23 N 5.287207 5.127973 6.186241 5.125148 5.051235 24 H 5.317257 5.080214 6.168928 4.880224 4.987391 25 H 6.216091 6.132216 7.185248 6.142058 6.017179 26 H 6.792032 5.411648 6.436175 5.470317 4.786376 27 H 6.947358 5.311788 6.208689 5.714057 4.575806 28 H 8.110733 7.182504 8.127470 7.544277 6.681575 29 H 8.023741 7.287251 8.332600 7.392352 6.850813 30 H 10.137729 8.930519 9.899699 9.158687 8.263194 31 H 9.458635 7.866190 8.750795 8.208170 7.072151 32 H 9.372050 7.949473 8.929491 8.054545 7.220006 16 17 18 19 20 16 H 0.000000 17 O 2.606587 0.000000 18 H 3.510710 0.979547 0.000000 19 H 3.036400 2.069820 2.215741 0.000000 20 H 3.410550 3.354669 3.423239 2.353511 0.000000 21 H 2.456236 2.927936 3.279153 3.043191 1.760869 22 H 3.967099 2.637341 2.342368 3.574703 3.043175 23 N 4.755758 2.826342 2.054786 2.825020 2.890188 24 H 5.137541 3.435563 2.747597 2.762095 2.732239 25 H 5.636484 3.571646 2.700107 3.813927 3.788882 26 H 5.550132 4.824183 4.448544 4.304999 2.504649 27 H 4.956601 4.673534 4.524116 4.737925 2.823799 28 H 6.349876 5.141118 4.648982 5.808609 4.671550 29 H 6.860105 5.328835 4.629410 5.504618 4.509359 30 H 8.486556 7.422728 6.866447 7.657877 6.140667 31 H 7.483682 6.945671 6.598667 7.111639 5.247008 32 H 7.912837 7.078191 6.577569 6.853266 5.090185 21 22 23 24 25 21 H 0.000000 22 H 2.368403 0.000000 23 N 3.385825 2.061778 0.000000 24 H 3.737423 2.926225 1.020880 0.000000 25 H 4.166460 2.374052 1.018526 1.632111 0.000000 26 H 3.258943 3.061935 2.804384 2.622856 3.080553 27 H 2.517976 2.514226 3.462259 3.738752 3.745585 28 H 4.277645 2.545037 3.453412 4.064149 3.039346 29 H 4.777073 3.127700 2.844597 3.110660 2.224326 30 H 6.159875 4.885507 5.224541 5.448182 4.695095 31 H 5.079186 4.414830 5.160573 5.387492 4.954554 32 H 5.498391 4.771039 4.765962 4.698130 4.494794 26 27 28 29 30 26 H 0.000000 27 H 1.758129 0.000000 28 H 3.072348 2.519440 0.000000 29 H 2.517213 3.069876 1.758404 0.000000 30 H 3.801436 3.774033 2.507065 2.493922 0.000000 31 H 3.165627 2.581681 2.525907 3.076995 1.771206 32 H 2.617069 3.116424 3.083725 2.524748 1.771176 31 32 31 H 0.000000 32 H 1.769488 0.000000 Stoichiometry C9H21NO Framework group C1[X(C9H21NO)] Deg. of freedom 90 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 4.846900 0.738505 -0.190144 2 6 0 3.622703 -0.180911 -0.253505 3 6 0 2.303929 0.556179 0.015402 4 6 0 1.040960 -0.320583 -0.089853 5 6 0 -0.237780 0.535208 -0.001198 6 6 0 -1.539436 -0.291654 0.151559 7 6 0 -2.791770 0.453926 -0.342023 8 6 0 -4.045217 -0.418776 -0.185510 9 1 0 -4.923712 0.082253 -0.609847 10 1 0 -3.912472 -1.381140 -0.685212 11 1 0 -4.254455 -0.613206 0.875464 12 6 0 -2.977354 1.804043 0.366928 13 1 0 -3.890084 2.298857 0.014981 14 1 0 -3.076467 1.667656 1.452481 15 1 0 -2.141490 2.489712 0.189874 16 1 0 -2.637871 0.642271 -1.415783 17 8 0 -1.449288 -1.517320 -0.568593 18 1 0 -0.730421 -2.000633 -0.111264 19 1 0 -1.681555 -0.511114 1.225218 20 1 0 -0.151672 1.235810 0.842175 21 1 0 -0.287922 1.148505 -0.911243 22 1 0 1.039526 -0.806149 -1.074167 23 7 0 0.969639 -1.427555 0.890495 24 1 0 0.955931 -1.053722 1.840367 25 1 0 1.802394 -2.010254 0.824329 26 1 0 2.337439 1.017471 1.015158 27 1 0 2.209693 1.387296 -0.698880 28 1 0 3.574749 -0.659351 -1.242419 29 1 0 3.750194 -0.994614 0.474789 30 1 0 5.773162 0.185192 -0.382709 31 1 0 4.776012 1.541154 -0.934281 32 1 0 4.938240 1.209817 0.796322 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4773793 0.4041375 0.3678831 Standard basis: 6-31G(d) (6D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 207 symmetry adapted basis functions of A symmetry. 207 basis functions, 392 primitive gaussians, 207 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 670.4655154350 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.12D-03 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-13362/385177/Gau-23276.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000363 0.000235 -0.000352 Ang= 0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -485.582209273 A.U. after 9 cycles NFock= 9 Conv=0.96D-08 -V/T= 2.0098 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 0.000072128 0.000005761 -0.000066592 2 6 -0.000162150 -0.000012796 0.000125723 3 6 0.000099258 0.000214378 0.000126392 4 6 0.000282935 -0.000104237 -0.000255261 5 6 0.000016963 -0.000096337 -0.000108993 6 6 -0.000279102 0.000108047 0.000308789 7 6 -0.000252158 0.000099416 -0.000155522 8 6 -0.000011415 -0.000082376 -0.000002681 9 1 -0.000057941 -0.000023519 0.000017676 10 1 0.000173260 -0.000007172 0.000023696 11 1 -0.000061196 0.000137210 -0.000002678 12 6 -0.000017149 -0.000040678 0.000017511 13 1 -0.000071265 -0.000038960 -0.000082442 14 1 -0.000019110 0.000112006 -0.000032338 15 1 0.000061871 -0.000005839 0.000063352 16 1 0.000045310 -0.000092083 0.000067799 17 8 0.000116421 -0.000228509 -0.000140214 18 1 0.000501942 0.000054087 0.000170045 19 1 0.000029882 0.000093170 -0.000005439 20 1 0.000015078 0.000036902 0.000099337 21 1 0.000033611 -0.000103013 0.000098929 22 1 -0.000113665 -0.000037771 -0.000132113 23 7 -0.000357149 0.000016429 -0.000104388 24 1 0.000025203 0.000052892 0.000049273 25 1 -0.000061244 -0.000078788 -0.000058232 26 1 -0.000030658 0.000062436 0.000100753 27 1 -0.000063815 -0.000011013 -0.000084600 28 1 0.000074086 -0.000086856 -0.000043629 29 1 0.000018607 0.000048464 -0.000026950 30 1 0.000113020 -0.000010908 0.000019697 31 1 -0.000061710 -0.000071307 -0.000004710 32 1 -0.000059846 0.000090966 0.000017808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000501942 RMS 0.000119956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001127272 RMS 0.000155295 Search for a local minimum. Step number 8 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 DE= -1.47D-05 DEPred=-2.35D-05 R= 6.25D-01 TightC=F SS= 1.41D+00 RLast= 4.59D-02 DXNew= 3.5676D-01 1.3774D-01 Trust test= 6.25D-01 RLast= 4.59D-02 DXMaxT set to 2.12D-01 ITU= 1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00202 0.00233 0.00237 0.00252 0.00272 Eigenvalues --- 0.00275 0.00304 0.00824 0.01095 0.02340 Eigenvalues --- 0.03250 0.03330 0.03370 0.03424 0.03910 Eigenvalues --- 0.04203 0.04340 0.04643 0.04694 0.04731 Eigenvalues --- 0.04760 0.04809 0.04874 0.05166 0.05268 Eigenvalues --- 0.05419 0.05443 0.05466 0.05494 0.05507 Eigenvalues --- 0.06363 0.07713 0.08370 0.08621 0.08677 Eigenvalues --- 0.12244 0.12526 0.12690 0.15134 0.15944 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16015 0.16073 0.16369 Eigenvalues --- 0.16787 0.16995 0.18059 0.18225 0.19882 Eigenvalues --- 0.21131 0.21893 0.22747 0.26209 0.27420 Eigenvalues --- 0.28322 0.28543 0.28608 0.28729 0.28970 Eigenvalues --- 0.29957 0.31595 0.31797 0.31854 0.31873 Eigenvalues --- 0.31967 0.31997 0.32038 0.32042 0.32071 Eigenvalues --- 0.32105 0.32132 0.32136 0.32149 0.32166 Eigenvalues --- 0.32185 0.32194 0.32208 0.33053 0.35797 Eigenvalues --- 0.43320 0.44348 0.44421 0.47170 0.56269 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-6.67411845D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.67519 0.26765 0.05716 Iteration 1 RMS(Cart)= 0.00617265 RMS(Int)= 0.00001017 Iteration 2 RMS(Cart)= 0.00004197 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89566 0.00003 0.00002 0.00006 0.00007 2.89573 R2 2.07112 -0.00011 -0.00019 0.00011 -0.00009 2.07104 R3 2.07268 -0.00009 -0.00018 0.00011 -0.00006 2.07262 R4 2.07319 -0.00011 -0.00020 0.00011 -0.00009 2.07310 R5 2.89984 0.00000 -0.00002 0.00007 0.00006 2.89990 R6 2.07797 -0.00012 -0.00021 0.00010 -0.00011 2.07786 R7 2.07765 -0.00005 -0.00017 0.00018 0.00001 2.07766 R8 2.91219 -0.00019 0.00022 -0.00067 -0.00045 2.91174 R9 2.08164 -0.00010 -0.00012 -0.00003 -0.00014 2.08150 R10 2.07856 -0.00001 -0.00037 0.00064 0.00027 2.07883 R11 2.91252 0.00033 0.00048 -0.00013 0.00035 2.91287 R12 2.07410 -0.00002 -0.00003 0.00006 0.00002 2.07412 R13 2.79753 0.00015 -0.00117 0.00200 0.00083 2.79837 R14 2.92837 0.00024 -0.00046 0.00100 0.00054 2.92891 R15 2.07830 -0.00006 -0.00021 0.00022 0.00001 2.07831 R16 2.07597 -0.00011 -0.00024 0.00020 -0.00004 2.07593 R17 2.90788 -0.00017 -0.00026 0.00003 -0.00023 2.90765 R18 2.69178 -0.00054 0.00015 -0.00116 -0.00100 2.69078 R19 2.08821 -0.00009 -0.00027 0.00027 0.00000 2.08821 R20 2.90135 0.00003 0.00003 -0.00001 0.00002 2.90137 R21 2.90297 -0.00003 0.00005 -0.00012 -0.00007 2.90290 R22 2.08052 -0.00010 -0.00025 0.00020 -0.00005 2.08047 R23 2.07254 -0.00005 -0.00013 0.00015 0.00001 2.07255 R24 2.06445 -0.00014 -0.00022 0.00012 -0.00010 2.06435 R25 2.07634 -0.00014 -0.00021 0.00005 -0.00016 2.07618 R26 2.07163 -0.00011 -0.00022 0.00016 -0.00006 2.07157 R27 2.07599 -0.00012 -0.00020 0.00008 -0.00012 2.07587 R28 2.07023 -0.00006 -0.00015 0.00011 -0.00003 2.07019 R29 1.85108 -0.00047 -0.00053 0.00011 -0.00042 1.85066 R30 1.92918 -0.00005 -0.00005 0.00000 -0.00006 1.92912 R31 1.92474 0.00008 -0.00001 0.00011 0.00010 1.92484 A1 1.94444 0.00001 -0.00001 0.00003 0.00002 1.94446 A2 1.93842 0.00005 0.00018 -0.00002 0.00016 1.93858 A3 1.94064 0.00002 0.00000 0.00008 0.00008 1.94071 A4 1.88060 -0.00003 -0.00009 -0.00004 -0.00012 1.88047 A5 1.88022 -0.00003 -0.00007 -0.00011 -0.00018 1.88004 A6 1.87658 -0.00002 -0.00003 0.00006 0.00003 1.87661 A7 1.97266 -0.00007 -0.00006 -0.00020 -0.00026 1.97240 A8 1.91038 0.00003 0.00005 -0.00013 -0.00008 1.91030 A9 1.90080 0.00001 0.00016 -0.00025 -0.00008 1.90071 A10 1.90616 0.00000 -0.00007 -0.00002 -0.00009 1.90607 A11 1.91673 0.00004 -0.00005 0.00038 0.00033 1.91706 A12 1.85331 -0.00001 -0.00004 0.00026 0.00022 1.85353 A13 2.00321 -0.00001 -0.00050 0.00080 0.00030 2.00351 A14 1.91139 0.00004 0.00003 -0.00022 -0.00019 1.91120 A15 1.89946 -0.00006 0.00038 -0.00087 -0.00049 1.89897 A16 1.90199 -0.00008 0.00013 -0.00106 -0.00093 1.90105 A17 1.89160 0.00010 -0.00029 0.00159 0.00129 1.89289 A18 1.84997 0.00001 0.00031 -0.00030 0.00001 1.84998 A19 1.93920 -0.00022 -0.00077 0.00073 -0.00003 1.93917 A20 1.89022 -0.00001 -0.00085 -0.00005 -0.00090 1.88932 A21 2.00389 -0.00011 -0.00017 0.00014 -0.00004 2.00385 A22 1.87146 0.00008 0.00012 0.00081 0.00094 1.87240 A23 1.91467 0.00036 0.00135 -0.00057 0.00078 1.91545 A24 1.83695 -0.00008 0.00035 -0.00110 -0.00074 1.83620 A25 1.98920 0.00113 0.00112 0.00137 0.00249 1.99169 A26 1.91014 -0.00027 0.00018 -0.00013 0.00004 1.91019 A27 1.87571 -0.00031 -0.00027 -0.00012 -0.00039 1.87532 A28 1.90719 -0.00038 -0.00020 -0.00057 -0.00077 1.90642 A29 1.91900 -0.00040 -0.00068 -0.00049 -0.00117 1.91783 A30 1.85792 0.00017 -0.00023 -0.00015 -0.00038 1.85754 A31 1.97519 -0.00044 0.00006 -0.00139 -0.00134 1.97385 A32 1.93492 0.00046 0.00033 0.00092 0.00125 1.93617 A33 1.88576 0.00004 0.00012 -0.00007 0.00006 1.88581 A34 1.88205 -0.00008 -0.00036 0.00040 0.00004 1.88209 A35 1.87886 0.00014 -0.00032 0.00052 0.00021 1.87906 A36 1.90548 -0.00012 0.00016 -0.00038 -0.00022 1.90526 A37 1.93512 0.00010 0.00002 0.00043 0.00045 1.93557 A38 1.95641 -0.00012 -0.00008 -0.00019 -0.00027 1.95614 A39 1.85663 0.00005 -0.00009 0.00089 0.00080 1.85743 A40 1.93252 0.00001 0.00014 -0.00044 -0.00030 1.93223 A41 1.88681 -0.00005 0.00008 -0.00044 -0.00036 1.88646 A42 1.89297 0.00001 -0.00007 -0.00023 -0.00030 1.89267 A43 1.93353 0.00002 0.00010 -0.00008 0.00002 1.93355 A44 1.93360 0.00011 0.00030 0.00003 0.00033 1.93393 A45 1.93317 0.00002 0.00010 0.00002 0.00012 1.93328 A46 1.89947 -0.00009 -0.00020 -0.00037 -0.00057 1.89890 A47 1.87749 -0.00001 0.00006 -0.00009 -0.00003 1.87746 A48 1.88488 -0.00005 -0.00039 0.00050 0.00011 1.88499 A49 1.92742 0.00003 -0.00004 0.00023 0.00019 1.92761 A50 1.93673 -0.00001 0.00020 -0.00030 -0.00010 1.93663 A51 1.96418 0.00006 -0.00010 0.00041 0.00031 1.96449 A52 1.87356 0.00000 0.00004 0.00002 0.00006 1.87362 A53 1.87639 -0.00006 -0.00001 -0.00047 -0.00049 1.87591 A54 1.88204 -0.00002 -0.00009 0.00009 0.00000 1.88204 A55 1.80797 -0.00033 -0.00062 -0.00009 -0.00071 1.80726 A56 1.92089 -0.00003 0.00073 -0.00141 -0.00069 1.92021 A57 1.92344 0.00006 0.00020 0.00016 0.00036 1.92380 A58 1.85555 -0.00002 0.00013 -0.00032 -0.00019 1.85536 D1 3.13848 0.00001 0.00034 -0.00018 0.00016 3.13864 D2 -1.01603 -0.00002 0.00025 -0.00044 -0.00019 -1.01622 D3 1.00316 0.00000 0.00033 -0.00035 -0.00002 1.00314 D4 -1.04811 0.00001 0.00035 -0.00022 0.00013 -1.04799 D5 1.08057 -0.00002 0.00026 -0.00048 -0.00023 1.08034 D6 3.09976 0.00000 0.00033 -0.00039 -0.00005 3.09970 D7 1.04086 0.00002 0.00043 -0.00011 0.00032 1.04118 D8 -3.11364 0.00000 0.00034 -0.00038 -0.00004 -3.11368 D9 -1.09445 0.00001 0.00042 -0.00028 0.00014 -1.09432 D10 3.10394 0.00005 0.00060 0.00057 0.00116 3.10511 D11 -1.03381 -0.00002 0.00043 -0.00042 0.00001 -1.03380 D12 0.98121 -0.00003 0.00103 -0.00139 -0.00035 0.98086 D13 0.97289 0.00006 0.00062 0.00089 0.00151 0.97440 D14 3.11833 -0.00001 0.00045 -0.00010 0.00035 3.11868 D15 -1.14984 -0.00002 0.00105 -0.00106 -0.00001 -1.14985 D16 -1.05286 0.00005 0.00073 0.00038 0.00111 -1.05175 D17 1.09258 -0.00003 0.00056 -0.00061 -0.00004 1.09253 D18 3.10759 -0.00003 0.00117 -0.00157 -0.00040 3.10719 D19 -3.00294 0.00007 -0.00040 -0.00381 -0.00421 -3.00715 D20 -0.95185 0.00003 -0.00120 -0.00243 -0.00363 -0.95548 D21 1.09485 -0.00015 -0.00145 -0.00376 -0.00521 1.08964 D22 1.12976 0.00009 -0.00018 -0.00327 -0.00345 1.12631 D23 -3.10233 0.00005 -0.00099 -0.00189 -0.00287 -3.10520 D24 -1.05563 -0.00013 -0.00124 -0.00322 -0.00445 -1.06008 D25 -0.87593 0.00006 -0.00047 -0.00320 -0.00366 -0.87960 D26 1.17516 0.00002 -0.00127 -0.00182 -0.00309 1.17208 D27 -3.06132 -0.00016 -0.00152 -0.00315 -0.00467 -3.06599 D28 -2.96334 -0.00006 0.00092 -0.00746 -0.00654 -2.96988 D29 -0.82203 0.00004 0.00159 -0.00734 -0.00575 -0.82778 D30 1.18877 -0.00007 0.00126 -0.00765 -0.00639 1.18238 D31 1.25737 0.00003 0.00230 -0.00830 -0.00600 1.25137 D32 -2.88450 0.00012 0.00297 -0.00818 -0.00521 -2.88972 D33 -0.87371 0.00002 0.00264 -0.00849 -0.00585 -0.87956 D34 -0.72879 -0.00010 0.00115 -0.00716 -0.00601 -0.73481 D35 1.41252 0.00000 0.00182 -0.00704 -0.00523 1.40729 D36 -2.85987 -0.00010 0.00149 -0.00735 -0.00586 -2.86574 D37 1.07605 0.00006 0.00057 0.00217 0.00274 1.07880 D38 -0.96493 0.00006 -0.00014 0.00331 0.00317 -0.96176 D39 -1.12209 0.00014 0.00061 0.00155 0.00217 -1.11993 D40 3.12011 0.00014 -0.00010 0.00269 0.00259 3.12270 D41 -3.13039 -0.00007 -0.00035 0.00145 0.00110 -3.12929 D42 1.11182 -0.00007 -0.00106 0.00258 0.00152 1.11334 D43 -2.71848 0.00005 -0.00183 0.01046 0.00863 -2.70985 D44 -0.60129 -0.00003 -0.00202 0.01067 0.00864 -0.59265 D45 1.48604 0.00013 -0.00155 0.01070 0.00915 1.49519 D46 1.42178 -0.00010 -0.00270 0.01010 0.00740 1.42919 D47 -2.74422 -0.00019 -0.00289 0.01031 0.00742 -2.73680 D48 -0.65688 -0.00003 -0.00242 0.01034 0.00792 -0.64896 D49 -0.61141 0.00014 -0.00191 0.01089 0.00897 -0.60244 D50 1.50578 0.00006 -0.00210 0.01110 0.00899 1.51477 D51 -2.69007 0.00021 -0.00163 0.01113 0.00949 -2.68058 D52 3.12732 0.00014 0.00242 0.00150 0.00392 3.13125 D53 -0.98637 0.00015 0.00256 0.00111 0.00367 -0.98269 D54 1.07994 0.00012 0.00237 0.00128 0.00365 1.08358 D55 0.98059 -0.00009 0.00223 0.00097 0.00319 0.98379 D56 -3.13310 -0.00009 0.00236 0.00058 0.00294 -3.13015 D57 -1.06679 -0.00011 0.00218 0.00074 0.00292 -1.06388 D58 -1.07323 0.00002 0.00240 0.00093 0.00333 -1.06990 D59 1.09627 0.00002 0.00253 0.00054 0.00307 1.09934 D60 -3.12061 0.00000 0.00235 0.00070 0.00305 -3.11756 D61 1.12598 0.00029 0.00490 -0.00468 0.00022 1.12621 D62 -2.98606 -0.00002 0.00494 -0.00555 -0.00061 -2.98667 D63 -0.94950 0.00003 0.00445 -0.00492 -0.00047 -0.94996 D64 -3.06365 -0.00006 -0.00202 -0.00426 -0.00628 -3.06992 D65 -0.95376 -0.00009 -0.00200 -0.00476 -0.00676 -0.96052 D66 1.13754 -0.00007 -0.00223 -0.00410 -0.00633 1.13121 D67 1.03651 0.00001 -0.00203 -0.00401 -0.00603 1.03048 D68 -3.13678 -0.00002 -0.00201 -0.00451 -0.00652 3.13988 D69 -1.04549 0.00000 -0.00224 -0.00385 -0.00608 -1.05157 D70 -1.03482 0.00002 -0.00208 -0.00320 -0.00528 -1.04010 D71 1.07507 0.00000 -0.00206 -0.00370 -0.00576 1.06931 D72 -3.11682 0.00001 -0.00228 -0.00304 -0.00533 -3.12215 D73 -3.11507 -0.00003 -0.00082 0.00370 0.00289 -3.11218 D74 -1.03962 -0.00001 -0.00066 0.00369 0.00303 -1.03659 D75 1.07114 -0.00001 -0.00071 0.00388 0.00317 1.07431 D76 -0.94413 0.00003 -0.00075 0.00380 0.00305 -0.94108 D77 1.13132 0.00004 -0.00060 0.00379 0.00319 1.13451 D78 -3.04110 0.00005 -0.00064 0.00398 0.00334 -3.03777 D79 1.12347 -0.00002 -0.00061 0.00287 0.00226 1.12573 D80 -3.08427 -0.00001 -0.00046 0.00286 0.00240 -3.08187 D81 -0.97351 0.00000 -0.00050 0.00304 0.00254 -0.97096 Item Value Threshold Converged? Maximum Force 0.001127 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.029271 0.001800 NO RMS Displacement 0.006185 0.001200 NO Predicted change in Energy=-7.656884D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015866 0.055431 -0.025295 2 6 0 0.020174 0.082759 1.506811 3 6 0 1.427296 -0.047254 2.105124 4 6 0 1.484762 0.026150 3.643128 5 6 0 2.942179 0.079484 4.142208 6 6 0 3.092913 -0.087450 5.675714 7 6 0 4.382452 0.544863 6.227759 8 6 0 4.473401 0.363505 7.749636 9 1 0 5.355496 0.877187 8.150756 10 1 0 3.581755 0.758955 8.241508 11 1 0 4.561689 -0.700047 8.010654 12 6 0 5.638346 -0.009714 5.538613 13 1 0 6.541289 0.435905 5.972006 14 1 0 5.712696 -1.097375 5.673432 15 1 0 5.653243 0.196790 4.462857 16 1 0 4.316057 1.623085 6.015411 17 8 0 1.991446 0.498486 6.361967 18 1 0 1.227709 -0.042901 6.074418 19 1 0 3.126780 -1.168805 5.900711 20 1 0 3.532005 -0.697027 3.633596 21 1 0 3.362721 1.044571 3.828305 22 1 0 0.996930 0.956452 3.961307 23 7 0 0.754957 -1.054710 4.344546 24 1 0 1.160448 -1.961102 4.107555 25 1 0 -0.214351 -1.084834 4.033037 26 1 0 1.880873 -0.995371 1.775575 27 1 0 2.062425 0.751537 1.694398 28 1 0 -0.437015 1.019208 1.857627 29 1 0 -0.620210 -0.729595 1.879339 30 1 0 -1.000800 0.146939 -0.424189 31 1 0 0.611540 0.879664 -0.436086 32 1 0 0.441013 -0.881292 -0.406470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532356 0.000000 3 C 2.557609 1.534560 0.000000 4 C 3.951689 2.590767 1.540827 0.000000 5 C 5.092344 3.934900 2.541780 1.541424 0.000000 6 C 6.479980 5.181742 3.940180 2.594313 1.549913 7 C 7.642467 6.444405 5.106826 3.917395 2.576914 8 C 8.967390 7.673520 6.427130 5.090106 3.929230 9 H 9.799732 8.557966 7.268770 6.002129 4.746460 10 H 9.030534 7.648414 6.553387 5.106807 4.204164 11 H 9.263462 7.971080 6.717578 5.391672 4.265602 12 C 7.910348 6.915768 5.433526 4.565787 3.037634 13 H 8.870937 7.911234 6.429553 5.582117 4.053244 14 H 8.139922 7.152500 5.674525 4.822849 3.377190 15 H 7.207184 6.362600 4.845317 4.251741 2.732479 16 H 7.578872 6.415192 5.140556 4.024196 2.789110 17 O 6.700473 5.256547 4.328604 2.805693 2.450875 18 H 6.219705 4.726200 3.974312 2.445816 2.586083 19 H 6.803976 5.524832 4.307274 3.036580 2.164403 20 H 5.130002 4.179024 2.681089 2.171240 1.099796 21 H 5.199045 4.181750 2.811993 2.144341 1.098537 22 H 4.203251 2.782434 2.153615 1.097579 2.141446 23 N 4.568827 3.144278 2.545981 1.480832 2.472100 24 H 4.738874 3.498780 2.782760 2.066408 2.709199 25 H 4.221760 2.792864 2.736499 2.067197 3.366191 26 H 2.797422 2.167210 1.101481 2.165217 2.807603 27 H 2.762302 2.157138 1.100069 2.158108 2.686521 28 H 2.163183 1.099559 2.162001 2.804890 4.185850 29 H 2.156036 1.099449 2.169988 2.848335 4.297185 30 H 1.095947 2.185239 3.511521 4.768195 6.033541 31 H 1.096785 2.181656 2.825311 4.258050 5.199321 32 H 1.097039 2.183379 2.824265 4.279265 5.279147 6 7 8 9 10 6 C 0.000000 7 C 1.538663 0.000000 8 C 2.531849 1.535341 0.000000 9 H 3.489360 2.180635 1.096749 0.000000 10 H 2.745663 2.177644 1.092406 1.779992 0.000000 11 H 2.825689 2.181889 1.098666 1.771277 1.772639 12 C 2.550307 1.536147 2.526858 2.773064 3.482249 13 H 3.500426 2.176662 2.727888 2.519481 3.743506 14 H 2.807707 2.184897 2.825004 3.188043 3.818623 15 H 2.847298 2.202486 3.496103 3.761940 4.345721 16 H 2.130119 1.100938 2.149148 2.489276 2.498285 17 O 1.423901 2.395218 2.846743 3.828839 2.475803 18 H 1.907862 3.212691 3.675056 4.711302 3.298603 19 H 1.105034 2.149496 2.753160 3.770406 3.066365 20 H 2.175921 2.999205 4.353474 5.119375 4.832723 21 H 2.183390 2.654607 4.132106 4.762641 4.427856 22 H 2.902080 4.094871 5.175797 6.046062 5.004043 23 N 2.858958 4.389059 5.237632 6.275700 5.144558 24 H 3.115143 4.599612 5.444649 6.480878 5.509174 25 H 3.825070 5.348207 6.155146 7.199190 5.959967 26 H 4.183832 5.334056 6.652605 7.498160 6.912231 27 H 4.197224 5.096724 6.529110 7.248769 6.721091 28 H 5.316284 6.523061 7.697916 8.554346 7.547992 29 H 5.349028 6.749787 7.848575 8.810305 7.768493 30 H 7.349983 8.566572 9.839980 10.698852 9.821847 31 H 6.666830 7.664117 9.065673 9.810146 9.172643 32 H 6.682494 7.847410 9.183231 10.023497 9.345704 11 12 13 14 15 11 H 0.000000 12 C 2.783295 0.000000 13 H 3.060276 1.096226 0.000000 14 H 2.635393 1.098504 1.768237 0.000000 15 H 3.818726 1.095499 1.767295 1.773102 0.000000 16 H 3.072177 2.154488 2.522487 3.077086 2.496560 17 O 3.280365 3.773070 4.566953 4.107135 4.135988 18 H 3.911045 4.443186 5.336092 4.624696 4.715923 19 H 2.594332 2.789726 3.773467 2.596868 3.211743 20 H 4.496542 2.922013 3.975862 3.012743 2.446677 21 H 4.687564 3.035646 3.881910 3.676250 2.523466 22 H 5.643466 4.996410 5.920625 5.421073 4.744459 23 N 5.296918 5.134715 6.192915 5.132926 5.057020 24 H 5.328497 5.089932 6.178614 4.890906 4.996793 25 H 6.227364 6.138136 7.191031 6.149874 6.021293 26 H 6.793394 5.408380 6.432578 5.466860 4.782625 27 H 6.946114 5.305159 6.201433 5.707510 4.567940 28 H 8.111882 7.177629 8.121889 7.540507 6.674941 29 H 8.027825 7.285468 8.330389 7.391624 6.847552 30 H 10.139292 8.925123 9.893327 9.154252 8.256027 31 H 9.457620 7.858550 8.741995 8.201018 7.062912 32 H 9.373409 7.944554 8.923751 8.050003 7.213871 16 17 18 19 20 16 H 0.000000 17 O 2.605502 0.000000 18 H 3.509541 0.979325 0.000000 19 H 3.036806 2.069203 2.214566 0.000000 20 H 3.416241 3.353593 3.419836 2.350870 0.000000 21 H 2.454987 2.932243 3.284189 3.041311 1.760606 22 H 3.959842 2.638553 2.348873 3.579702 3.044338 23 N 4.758551 2.830426 2.059056 2.839050 2.888838 24 H 5.142390 3.438387 2.748194 2.776617 2.728884 25 H 5.638016 3.577200 2.707841 3.828631 3.787497 26 H 5.546408 4.824814 4.451278 4.312668 2.503495 27 H 4.950717 4.674963 4.529068 4.744854 2.831695 28 H 6.343779 5.143701 4.656255 5.816749 4.674682 29 H 6.856305 5.331312 4.635196 5.514007 4.507702 30 H 8.480355 7.424893 6.872714 7.666320 6.142005 31 H 7.476492 6.947155 6.604351 7.118824 5.251418 32 H 7.907491 7.079503 6.582074 6.861234 5.090218 21 22 23 24 25 21 H 0.000000 22 H 2.371165 0.000000 23 N 3.387317 2.061600 0.000000 24 H 3.736584 2.925789 1.020849 0.000000 25 H 4.167940 2.374699 1.018580 1.632014 0.000000 26 H 3.251297 3.060783 2.805498 2.624839 3.081250 27 H 2.515988 2.513195 3.463422 3.741030 3.745024 28 H 4.280445 2.546686 3.450609 4.061565 3.034630 29 H 4.775968 3.129295 2.841484 3.106815 2.220209 30 H 6.158714 4.886595 5.221828 5.445322 4.690696 31 H 5.077521 4.414917 5.159149 5.386643 4.951203 32 H 5.493509 4.771144 4.764534 4.696807 4.492232 26 27 28 29 30 26 H 0.000000 27 H 1.758192 0.000000 28 H 3.072111 2.519026 0.000000 29 H 2.517305 3.069933 1.758506 0.000000 30 H 3.801036 3.773235 2.507068 2.493873 0.000000 31 H 3.165187 2.580784 2.525878 3.077031 1.771064 32 H 2.616779 3.115887 3.083661 2.524704 1.770988 31 32 31 H 0.000000 32 H 1.769442 0.000000 Stoichiometry C9H21NO Framework group C1[X(C9H21NO)] Deg. of freedom 90 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 4.845122 0.742579 -0.192154 2 6 0 3.622201 -0.178533 -0.256452 3 6 0 2.302789 0.556288 0.015690 4 6 0 1.040844 -0.321650 -0.088567 5 6 0 -0.238868 0.531993 0.009512 6 6 0 -1.541909 -0.294611 0.154568 7 6 0 -2.790439 0.454695 -0.342622 8 6 0 -4.047428 -0.413551 -0.189652 9 1 0 -4.924100 0.093219 -0.610946 10 1 0 -3.919525 -1.373826 -0.694492 11 1 0 -4.256892 -0.612464 0.870360 12 6 0 -2.973623 1.805289 0.365958 13 1 0 -3.885263 2.301900 0.013820 14 1 0 -3.073094 1.669255 1.451458 15 1 0 -2.136714 2.489655 0.188911 16 1 0 -2.633629 0.642953 -1.415950 17 8 0 -1.451192 -1.518321 -0.567788 18 1 0 -0.735008 -2.003307 -0.108498 19 1 0 -1.688989 -0.516522 1.227053 20 1 0 -0.152742 1.224579 0.859487 21 1 0 -0.289808 1.154240 -0.894366 22 1 0 1.037195 -0.802487 -1.075209 23 7 0 0.975817 -1.434561 0.886145 24 1 0 0.963434 -1.065363 1.837813 25 1 0 1.810430 -2.014112 0.815099 26 1 0 2.337031 1.015120 1.016470 27 1 0 2.207364 1.389198 -0.696565 28 1 0 3.573784 -0.654300 -1.246568 29 1 0 3.751847 -0.993880 0.469626 30 1 0 5.771964 0.191195 -0.387189 31 1 0 4.772341 1.547037 -0.934103 32 1 0 4.937055 1.211407 0.795389 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4729876 0.4042026 0.3677963 Standard basis: 6-31G(d) (6D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 207 symmetry adapted basis functions of A symmetry. 207 basis functions, 392 primitive gaussians, 207 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 670.3855664389 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.12D-03 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-13362/385177/Gau-23276.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000994 -0.000107 0.000023 Ang= -0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -485.582216847 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0098 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 0.000048959 0.000007230 -0.000056491 2 6 -0.000130204 -0.000001950 0.000091235 3 6 0.000158792 0.000019788 -0.000042740 4 6 0.000040306 0.000012007 0.000072956 5 6 -0.000097427 0.000014931 -0.000196610 6 6 -0.000145559 0.000046642 0.000123545 7 6 -0.000042119 0.000042447 -0.000054435 8 6 -0.000023425 -0.000035991 -0.000009638 9 1 -0.000061481 -0.000010512 0.000003298 10 1 0.000078613 -0.000041589 0.000026759 11 1 -0.000051107 0.000095329 0.000008349 12 6 0.000057797 -0.000068698 -0.000001303 13 1 -0.000066145 -0.000030715 -0.000047076 14 1 0.000013266 0.000067789 -0.000022497 15 1 0.000015513 -0.000034147 0.000060673 16 1 -0.000041735 -0.000095531 0.000006802 17 8 -0.000007642 -0.000238085 -0.000049555 18 1 0.000129756 0.000186618 0.000057779 19 1 0.000084978 0.000070321 -0.000010279 20 1 -0.000017903 0.000053395 0.000045104 21 1 -0.000038724 -0.000078780 0.000011508 22 1 0.000014301 0.000010567 -0.000029162 23 7 0.000083545 0.000074629 -0.000041775 24 1 0.000014761 -0.000020413 0.000022150 25 1 0.000002099 0.000001652 -0.000006793 26 1 -0.000016419 0.000020863 -0.000013091 27 1 -0.000080107 -0.000075243 0.000061438 28 1 0.000035080 -0.000065031 -0.000021775 29 1 0.000040571 0.000064173 -0.000030541 30 1 0.000076744 -0.000002391 0.000019773 31 1 -0.000040136 -0.000056162 0.000001543 32 1 -0.000034948 0.000066857 0.000020849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238085 RMS 0.000066520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000221296 RMS 0.000044474 Search for a local minimum. Step number 9 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 DE= -7.57D-06 DEPred=-7.66D-06 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 4.10D-02 DXNew= 3.5676D-01 1.2295D-01 Trust test= 9.89D-01 RLast= 4.10D-02 DXMaxT set to 2.12D-01 ITU= 1 1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00197 0.00233 0.00244 0.00256 0.00273 Eigenvalues --- 0.00304 0.00309 0.00798 0.01065 0.02312 Eigenvalues --- 0.03256 0.03339 0.03371 0.03423 0.03945 Eigenvalues --- 0.04211 0.04425 0.04645 0.04708 0.04741 Eigenvalues --- 0.04757 0.04819 0.04913 0.05236 0.05275 Eigenvalues --- 0.05418 0.05434 0.05463 0.05498 0.05519 Eigenvalues --- 0.06317 0.07836 0.08368 0.08614 0.08695 Eigenvalues --- 0.12240 0.12622 0.12722 0.15354 0.15814 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16018 0.16159 0.16386 Eigenvalues --- 0.16787 0.16965 0.18234 0.18322 0.19972 Eigenvalues --- 0.20934 0.21850 0.22839 0.26244 0.27314 Eigenvalues --- 0.28215 0.28547 0.28638 0.28738 0.28966 Eigenvalues --- 0.30513 0.31780 0.31815 0.31844 0.31965 Eigenvalues --- 0.31990 0.32037 0.32047 0.32071 0.32103 Eigenvalues --- 0.32124 0.32133 0.32146 0.32165 0.32179 Eigenvalues --- 0.32190 0.32212 0.32368 0.33166 0.36335 Eigenvalues --- 0.43643 0.44274 0.44364 0.45922 0.55631 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-7.03886526D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.87858 0.06858 0.02569 0.02715 Iteration 1 RMS(Cart)= 0.00281009 RMS(Int)= 0.00000315 Iteration 2 RMS(Cart)= 0.00000437 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89573 0.00001 0.00000 0.00004 0.00004 2.89577 R2 2.07104 -0.00008 -0.00006 -0.00015 -0.00021 2.07083 R3 2.07262 -0.00007 -0.00006 -0.00012 -0.00018 2.07245 R4 2.07310 -0.00008 -0.00006 -0.00015 -0.00021 2.07289 R5 2.89990 0.00001 0.00000 0.00002 0.00002 2.89992 R6 2.07786 -0.00008 -0.00006 -0.00015 -0.00021 2.07765 R7 2.07766 -0.00008 -0.00006 -0.00013 -0.00019 2.07746 R8 2.91174 -0.00004 0.00015 -0.00041 -0.00026 2.91148 R9 2.08150 -0.00002 -0.00004 -0.00003 -0.00007 2.08143 R10 2.07883 -0.00012 -0.00012 -0.00015 -0.00027 2.07856 R11 2.91287 -0.00021 0.00003 -0.00061 -0.00058 2.91229 R12 2.07412 -0.00001 -0.00002 0.00003 0.00001 2.07413 R13 2.79837 -0.00010 -0.00037 0.00031 -0.00006 2.79830 R14 2.92891 0.00008 -0.00026 0.00055 0.00029 2.92921 R15 2.07831 -0.00007 -0.00007 -0.00010 -0.00017 2.07815 R16 2.07593 -0.00009 -0.00007 -0.00016 -0.00023 2.07571 R17 2.90765 -0.00015 -0.00004 -0.00042 -0.00046 2.90719 R18 2.69078 -0.00011 0.00015 -0.00061 -0.00047 2.69032 R19 2.08821 -0.00007 -0.00008 -0.00009 -0.00017 2.08804 R20 2.90137 0.00002 -0.00001 0.00008 0.00007 2.90144 R21 2.90290 0.00005 0.00002 0.00011 0.00013 2.90303 R22 2.08047 -0.00009 -0.00007 -0.00017 -0.00024 2.08023 R23 2.07255 -0.00005 -0.00005 -0.00007 -0.00012 2.07243 R24 2.06435 -0.00007 -0.00006 -0.00013 -0.00019 2.06416 R25 2.07618 -0.00010 -0.00006 -0.00021 -0.00027 2.07591 R26 2.07157 -0.00008 -0.00007 -0.00015 -0.00022 2.07135 R27 2.07587 -0.00007 -0.00006 -0.00015 -0.00020 2.07567 R28 2.07019 -0.00006 -0.00006 -0.00010 -0.00016 2.07003 R29 1.85066 -0.00022 -0.00010 -0.00032 -0.00043 1.85023 R30 1.92912 0.00002 -0.00001 0.00004 0.00003 1.92915 R31 1.92484 0.00000 -0.00002 0.00004 0.00002 1.92486 A1 1.94446 0.00000 0.00001 -0.00004 -0.00003 1.94443 A2 1.93858 0.00003 0.00003 0.00020 0.00023 1.93882 A3 1.94071 0.00000 0.00000 0.00003 0.00003 1.94074 A4 1.88047 -0.00002 -0.00002 -0.00010 -0.00012 1.88036 A5 1.88004 -0.00001 -0.00001 -0.00010 -0.00011 1.87992 A6 1.87661 -0.00001 -0.00001 0.00000 -0.00002 1.87659 A7 1.97240 -0.00006 0.00002 -0.00034 -0.00032 1.97208 A8 1.91030 0.00002 0.00002 -0.00001 0.00001 1.91031 A9 1.90071 0.00002 0.00003 0.00006 0.00009 1.90080 A10 1.90607 0.00001 -0.00001 -0.00003 -0.00004 1.90603 A11 1.91706 0.00002 -0.00003 0.00025 0.00022 1.91727 A12 1.85353 -0.00001 -0.00002 0.00009 0.00006 1.85359 A13 2.00351 -0.00003 -0.00011 -0.00002 -0.00013 2.00339 A14 1.91120 0.00000 0.00002 0.00001 0.00003 1.91123 A15 1.89897 0.00001 0.00009 -0.00030 -0.00021 1.89876 A16 1.90105 0.00003 0.00007 0.00010 0.00017 1.90122 A17 1.89289 -0.00001 -0.00013 0.00015 0.00002 1.89291 A18 1.84998 0.00000 0.00007 0.00006 0.00013 1.85011 A19 1.93917 0.00000 -0.00018 0.00004 -0.00014 1.93903 A20 1.88932 -0.00002 -0.00017 0.00004 -0.00013 1.88919 A21 2.00385 0.00005 0.00013 -0.00010 0.00004 2.00389 A22 1.87240 0.00003 -0.00007 0.00055 0.00047 1.87287 A23 1.91545 -0.00006 0.00015 -0.00049 -0.00034 1.91510 A24 1.83620 0.00002 0.00012 0.00003 0.00016 1.83636 A25 1.99169 0.00000 -0.00019 0.00056 0.00037 1.99206 A26 1.91019 0.00001 0.00009 -0.00009 0.00000 1.91019 A27 1.87532 0.00000 0.00003 0.00005 0.00008 1.87540 A28 1.90642 -0.00002 0.00005 -0.00051 -0.00046 1.90596 A29 1.91783 0.00002 -0.00001 0.00010 0.00009 1.91792 A30 1.85754 0.00000 0.00004 -0.00014 -0.00010 1.85743 A31 1.97385 -0.00002 0.00023 -0.00060 -0.00037 1.97348 A32 1.93617 0.00008 -0.00020 0.00088 0.00068 1.93685 A33 1.88581 0.00000 0.00001 0.00002 0.00003 1.88584 A34 1.88209 -0.00006 -0.00008 -0.00009 -0.00016 1.88192 A35 1.87906 -0.00002 -0.00004 -0.00048 -0.00052 1.87854 A36 1.90526 0.00002 0.00007 0.00026 0.00033 1.90559 A37 1.93557 -0.00001 -0.00006 0.00005 -0.00002 1.93556 A38 1.95614 0.00000 0.00007 -0.00014 -0.00007 1.95606 A39 1.85743 -0.00002 -0.00008 -0.00009 -0.00018 1.85725 A40 1.93223 0.00001 0.00004 0.00002 0.00006 1.93229 A41 1.88646 0.00000 0.00002 -0.00009 -0.00007 1.88639 A42 1.89267 0.00002 0.00001 0.00027 0.00027 1.89295 A43 1.93355 0.00001 0.00003 0.00006 0.00010 1.93364 A44 1.93393 0.00008 0.00006 0.00036 0.00042 1.93435 A45 1.93328 0.00002 0.00001 0.00017 0.00018 1.93346 A46 1.89890 -0.00005 -0.00002 -0.00043 -0.00044 1.89845 A47 1.87746 0.00000 0.00002 0.00005 0.00007 1.87753 A48 1.88499 -0.00006 -0.00011 -0.00025 -0.00035 1.88463 A49 1.92761 0.00000 -0.00003 0.00008 0.00006 1.92767 A50 1.93663 0.00003 0.00006 0.00011 0.00017 1.93680 A51 1.96449 0.00002 -0.00003 0.00020 0.00016 1.96465 A52 1.87362 -0.00001 0.00000 -0.00001 -0.00001 1.87362 A53 1.87591 -0.00002 0.00002 -0.00027 -0.00025 1.87566 A54 1.88204 -0.00003 -0.00002 -0.00014 -0.00016 1.88188 A55 1.80726 0.00010 0.00003 0.00035 0.00037 1.80764 A56 1.92021 0.00002 0.00021 -0.00020 0.00001 1.92022 A57 1.92380 -0.00001 0.00007 0.00000 0.00007 1.92388 A58 1.85536 0.00000 0.00006 -0.00003 0.00004 1.85540 D1 3.13864 0.00000 0.00008 0.00033 0.00041 3.13905 D2 -1.01622 -0.00001 0.00009 0.00006 0.00015 -1.01607 D3 1.00314 0.00000 0.00009 0.00020 0.00028 1.00342 D4 -1.04799 0.00000 0.00009 0.00031 0.00040 -1.04758 D5 1.08034 -0.00001 0.00010 0.00005 0.00014 1.08048 D6 3.09970 0.00000 0.00009 0.00018 0.00027 3.09998 D7 1.04118 0.00001 0.00009 0.00047 0.00056 1.04173 D8 -3.11368 0.00000 0.00010 0.00020 0.00030 -3.11338 D9 -1.09432 0.00001 0.00010 0.00033 0.00043 -1.09389 D10 3.10511 -0.00002 0.00003 -0.00067 -0.00064 3.10447 D11 -1.03380 0.00000 0.00005 -0.00054 -0.00048 -1.03428 D12 0.98086 0.00001 0.00020 -0.00063 -0.00042 0.98043 D13 0.97440 -0.00001 0.00000 -0.00041 -0.00041 0.97399 D14 3.11868 0.00001 0.00003 -0.00028 -0.00025 3.11843 D15 -1.14985 0.00001 0.00018 -0.00037 -0.00019 -1.15004 D16 -1.05175 -0.00002 0.00006 -0.00065 -0.00059 -1.05234 D17 1.09253 0.00000 0.00008 -0.00051 -0.00043 1.09210 D18 3.10719 0.00001 0.00023 -0.00060 -0.00037 3.10682 D19 -3.00715 -0.00002 0.00038 -0.00175 -0.00137 -3.00852 D20 -0.95548 0.00000 0.00009 -0.00104 -0.00095 -0.95643 D21 1.08964 0.00003 0.00021 -0.00103 -0.00082 1.08882 D22 1.12631 -0.00002 0.00038 -0.00183 -0.00145 1.12486 D23 -3.10520 0.00000 0.00009 -0.00113 -0.00103 -3.10623 D24 -1.06008 0.00003 0.00021 -0.00112 -0.00090 -1.06099 D25 -0.87960 -0.00003 0.00033 -0.00204 -0.00171 -0.88131 D26 1.17208 -0.00002 0.00004 -0.00133 -0.00129 1.17079 D27 -3.06599 0.00002 0.00016 -0.00132 -0.00116 -3.06715 D28 -2.96988 0.00001 0.00071 0.00099 0.00170 -2.96817 D29 -0.82778 -0.00001 0.00071 0.00065 0.00136 -0.82642 D30 1.18238 -0.00001 0.00082 0.00047 0.00129 1.18367 D31 1.25137 0.00003 0.00105 0.00060 0.00165 1.25302 D32 -2.88972 0.00000 0.00105 0.00026 0.00131 -2.88841 D33 -0.87956 0.00000 0.00116 0.00007 0.00124 -0.87832 D34 -0.73481 0.00002 0.00087 0.00051 0.00138 -0.73342 D35 1.40729 0.00000 0.00087 0.00017 0.00104 1.40833 D36 -2.86574 0.00000 0.00098 -0.00001 0.00097 -2.86476 D37 1.07880 0.00001 -0.00023 0.00138 0.00115 1.07995 D38 -0.96176 -0.00001 -0.00047 0.00153 0.00106 -0.96070 D39 -1.11993 0.00003 -0.00022 0.00181 0.00159 -1.11834 D40 3.12270 0.00001 -0.00047 0.00196 0.00150 3.12420 D41 -3.12929 0.00002 -0.00027 0.00139 0.00112 -3.12817 D42 1.11334 0.00000 -0.00052 0.00154 0.00102 1.11436 D43 -2.70985 -0.00002 -0.00159 0.00063 -0.00096 -2.71081 D44 -0.59265 -0.00005 -0.00166 0.00073 -0.00093 -0.59358 D45 1.49519 0.00002 -0.00168 0.00158 -0.00010 1.49509 D46 1.42919 -0.00001 -0.00161 0.00074 -0.00087 1.42832 D47 -2.73680 -0.00004 -0.00168 0.00084 -0.00085 -2.73764 D48 -0.64896 0.00003 -0.00170 0.00169 -0.00001 -0.64897 D49 -0.60244 -0.00001 -0.00168 0.00115 -0.00053 -0.60297 D50 1.51477 -0.00004 -0.00175 0.00125 -0.00051 1.51426 D51 -2.68058 0.00003 -0.00178 0.00210 0.00032 -2.68026 D52 3.13125 0.00000 -0.00018 -0.00436 -0.00454 3.12671 D53 -0.98269 0.00001 -0.00011 -0.00441 -0.00452 -0.98722 D54 1.08358 0.00002 -0.00012 -0.00422 -0.00434 1.07924 D55 0.98379 -0.00005 -0.00003 -0.00501 -0.00504 0.97875 D56 -3.13015 -0.00004 0.00003 -0.00506 -0.00503 -3.13518 D57 -1.06388 -0.00003 0.00003 -0.00488 -0.00485 -1.06872 D58 -1.06990 -0.00002 -0.00005 -0.00502 -0.00507 -1.07497 D59 1.09934 -0.00002 0.00001 -0.00507 -0.00506 1.09429 D60 -3.11756 -0.00001 0.00001 -0.00489 -0.00487 -3.12244 D61 1.12621 -0.00001 0.00077 -0.00263 -0.00185 1.12435 D62 -2.98667 -0.00002 0.00089 -0.00287 -0.00199 -2.98866 D63 -0.94996 -0.00007 0.00083 -0.00335 -0.00252 -0.95248 D64 -3.06992 0.00001 -0.00006 -0.00200 -0.00206 -3.07198 D65 -0.96052 0.00001 -0.00002 -0.00225 -0.00227 -0.96279 D66 1.13121 0.00000 -0.00011 -0.00221 -0.00232 1.12889 D67 1.03048 0.00001 -0.00014 -0.00186 -0.00200 1.02848 D68 3.13988 0.00001 -0.00010 -0.00211 -0.00221 3.13767 D69 -1.05157 0.00000 -0.00019 -0.00207 -0.00226 -1.05383 D70 -1.04010 -0.00001 -0.00018 -0.00214 -0.00232 -1.04242 D71 1.06931 -0.00002 -0.00015 -0.00239 -0.00254 1.06677 D72 -3.12215 -0.00003 -0.00024 -0.00235 -0.00259 -3.12474 D73 -3.11218 -0.00001 -0.00019 -0.00096 -0.00115 -3.11333 D74 -1.03659 0.00000 -0.00017 -0.00084 -0.00102 -1.03761 D75 1.07431 0.00000 -0.00018 -0.00081 -0.00099 1.07332 D76 -0.94108 -0.00002 -0.00019 -0.00099 -0.00118 -0.94226 D77 1.13451 -0.00001 -0.00017 -0.00088 -0.00104 1.13347 D78 -3.03777 -0.00001 -0.00018 -0.00084 -0.00102 -3.03879 D79 1.12573 0.00000 -0.00014 -0.00093 -0.00106 1.12467 D80 -3.08187 0.00001 -0.00012 -0.00081 -0.00093 -3.08280 D81 -0.97096 0.00001 -0.00013 -0.00077 -0.00090 -0.97186 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.013359 0.001800 NO RMS Displacement 0.002810 0.001200 NO Predicted change in Energy=-1.190528D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015512 0.055706 -0.025026 2 6 0 0.019477 0.081569 1.507127 3 6 0 1.427006 -0.045587 2.105128 4 6 0 1.484397 0.027332 3.643020 5 6 0 2.941545 0.081704 4.141827 6 6 0 3.093384 -0.087978 5.675080 7 6 0 4.382919 0.544015 6.226819 8 6 0 4.472304 0.365820 7.749200 9 1 0 5.355665 0.877582 8.149813 10 1 0 3.581929 0.765214 8.239964 11 1 0 4.556808 -0.697240 8.012854 12 6 0 5.638809 -0.013494 5.539875 13 1 0 6.541792 0.432818 5.972175 14 1 0 5.712502 -1.100694 5.677855 15 1 0 5.654511 0.189721 4.463591 16 1 0 4.317631 1.621728 6.012214 17 8 0 1.992652 0.495775 6.363858 18 1 0 1.228535 -0.043974 6.075010 19 1 0 3.128814 -1.169619 5.898004 20 1 0 3.532225 -0.693162 3.631890 21 1 0 3.360856 1.047679 3.829430 22 1 0 0.995368 0.956939 3.961405 23 7 0 0.756143 -1.054751 4.344094 24 1 0 1.163576 -1.960430 4.107644 25 1 0 -0.212904 -1.086825 4.031926 26 1 0 1.882686 -0.992453 1.775008 27 1 0 2.059978 0.754878 1.694709 28 1 0 -0.439787 1.016571 1.858732 29 1 0 -0.619001 -0.732533 1.878812 30 1 0 -1.001174 0.145507 -0.423955 31 1 0 0.609462 0.881409 -0.435115 32 1 0 0.442466 -0.879733 -0.407011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532377 0.000000 3 C 2.557368 1.534572 0.000000 4 C 3.951328 2.590554 1.540689 0.000000 5 C 5.091661 3.934479 2.541294 1.541118 0.000000 6 C 6.479595 5.181649 3.939946 2.594495 1.550069 7 C 7.641876 6.444298 5.106211 3.917194 2.576526 8 C 8.966479 7.672805 6.426402 5.089486 3.929005 9 H 9.799016 8.557676 7.268068 6.001735 4.746088 10 H 9.029551 7.647845 6.552657 5.106467 4.203809 11 H 9.262711 7.969843 6.717257 5.390748 4.266225 12 C 7.911661 6.917296 5.434869 4.567150 3.039545 13 H 8.871357 7.912056 6.429927 5.582708 4.054039 14 H 8.143452 7.155645 5.678302 4.825958 3.381664 15 H 7.208603 6.364431 4.846599 4.253182 2.734115 16 H 7.576868 6.414205 5.138188 4.022734 2.786330 17 O 6.702282 5.258595 4.330105 2.807262 2.451382 18 H 6.220274 4.726853 3.974841 2.446452 2.586000 19 H 6.802673 5.523879 4.306449 3.036734 2.164494 20 H 5.128461 4.177825 2.679982 2.170906 1.099707 21 H 5.199247 4.182257 2.812156 2.144050 1.098417 22 H 4.202853 2.782466 2.153401 1.097582 2.141540 23 N 4.568464 3.143610 2.545868 1.480799 2.471523 24 H 4.739390 3.498772 2.783180 2.066398 2.707887 25 H 4.220949 2.791729 2.736061 2.067226 3.365722 26 H 2.797338 2.167217 1.101443 2.165194 2.806568 27 H 2.761552 2.156890 1.099928 2.157900 2.686766 28 H 2.163124 1.099445 2.161899 2.804418 4.185678 29 H 2.156044 1.099347 2.170082 2.848527 4.296708 30 H 1.095837 2.185154 3.511244 4.767842 6.032866 31 H 1.096692 2.181773 2.824984 4.257481 5.198705 32 H 1.096926 2.183333 2.824174 4.279151 5.278416 6 7 8 9 10 6 C 0.000000 7 C 1.538418 0.000000 8 C 2.531664 1.535378 0.000000 9 H 3.489201 2.180689 1.096685 0.000000 10 H 2.746860 2.177904 1.092306 1.779576 0.000000 11 H 2.824534 2.181942 1.098522 1.771157 1.772213 12 C 2.550101 1.536218 2.527000 2.772357 3.482473 13 H 3.500144 2.176681 2.728569 2.519289 3.743546 14 H 2.808092 2.184999 2.824752 3.186140 3.819078 15 H 2.846786 2.202599 3.496262 3.761741 4.346007 16 H 2.129679 1.100810 2.149034 2.490099 2.497547 17 O 1.423655 2.394678 2.843367 3.826914 2.473495 18 H 1.907758 3.212307 3.673265 4.710337 3.298526 19 H 1.104942 2.148823 2.754898 3.771013 3.071428 20 H 2.175651 2.997990 4.354013 5.118964 4.833599 21 H 2.183502 2.654386 4.130962 4.761713 4.425096 22 H 2.903482 4.096109 5.175509 6.046590 5.003312 23 N 2.858124 4.387962 5.236661 6.274791 5.145400 24 H 3.112410 4.596446 5.442430 6.478198 5.509414 25 H 3.824813 5.347783 6.154630 7.198948 5.961409 26 H 4.182634 5.332028 6.651465 7.496449 6.911764 27 H 4.197820 5.097111 6.528977 7.248792 6.719882 28 H 5.316751 6.523955 7.697384 8.554781 7.547019 29 H 5.348730 6.749366 7.847880 8.809912 7.768869 30 H 7.349705 8.566217 9.839104 10.698357 9.821017 31 H 6.666638 7.663823 9.064788 9.809559 9.170936 32 H 6.681772 7.846141 9.182307 10.022321 9.345173 11 12 13 14 15 11 H 0.000000 12 C 2.784575 0.000000 13 H 3.062934 1.096109 0.000000 14 H 2.636404 1.098396 1.768051 0.000000 15 H 3.819544 1.095413 1.766972 1.772842 0.000000 16 H 3.072031 2.154661 2.522301 3.077181 2.497223 17 O 3.273739 3.772633 4.566405 4.105679 4.136894 18 H 3.906327 4.442726 5.335598 4.623889 4.715988 19 H 2.595168 2.786567 3.771170 2.593966 3.206944 20 H 4.499181 2.922337 3.975205 3.017559 2.444444 21 H 4.687865 3.039865 3.884298 3.682720 2.529646 22 H 5.642198 4.999485 5.922898 5.425072 4.748518 23 N 5.294588 5.133667 6.191708 5.132886 5.055393 24 H 5.325442 5.086213 6.174894 4.888501 4.991828 25 H 6.224927 6.137466 7.190257 6.149773 6.020171 26 H 6.793291 5.407499 6.430776 5.469134 4.780448 27 H 6.947069 5.308835 6.203797 5.713977 4.572394 28 H 8.110260 7.180611 8.124261 7.544479 6.679030 29 H 8.026002 7.285642 8.330103 7.392983 6.847524 30 H 10.138103 8.926473 9.893906 9.157432 8.257615 31 H 9.457370 7.861023 8.743406 8.205983 7.065994 32 H 9.373112 7.944671 8.922924 8.052807 7.213315 16 17 18 19 20 16 H 0.000000 17 O 2.607096 0.000000 18 H 3.510131 0.979100 0.000000 19 H 3.036107 2.069160 2.215732 0.000000 20 H 3.411967 3.353730 3.420127 2.350537 0.000000 21 H 2.451428 2.932559 3.283462 3.041258 1.760373 22 H 3.960454 2.641785 2.350217 3.581097 3.044184 23 N 4.757138 2.830641 2.059343 2.838555 2.888705 24 H 5.138804 3.436686 2.747281 2.773613 2.728151 25 H 5.637690 3.578688 2.709147 3.828339 3.786950 26 H 5.542275 4.825397 4.451690 4.310837 2.501713 27 H 4.948665 4.676817 4.529514 4.744869 2.831431 28 H 6.344340 5.146275 4.656721 5.816361 4.673773 29 H 6.855501 5.333395 4.636333 5.512809 4.506385 30 H 8.478985 7.426984 6.873431 7.665085 6.140436 31 H 7.474399 6.948954 6.604643 7.117741 5.249985 32 H 7.904471 7.080943 6.582780 6.859570 5.088629 21 22 23 24 25 21 H 0.000000 22 H 2.370903 0.000000 23 N 3.386683 2.061693 0.000000 24 H 3.735527 2.925871 1.020865 0.000000 25 H 4.167597 2.375261 1.018592 1.632059 0.000000 26 H 3.250811 3.060685 2.805920 2.625888 3.081246 27 H 2.516952 2.512396 3.463234 3.741482 3.744388 28 H 4.281296 2.546460 3.449297 4.060901 3.032906 29 H 4.776329 3.130127 2.841208 3.106928 2.219536 30 H 6.158937 4.886306 5.221406 5.445779 4.689871 31 H 5.077810 4.414070 5.158592 5.386998 4.950220 32 H 5.493573 4.770966 4.764664 4.697873 4.491832 26 27 28 29 30 26 H 0.000000 27 H 1.758136 0.000000 28 H 3.071980 2.518771 0.000000 29 H 2.517294 3.069725 1.758376 0.000000 30 H 3.800926 3.772363 2.506904 2.493942 0.000000 31 H 3.164980 2.579953 2.526049 3.077041 1.770826 32 H 2.616896 3.115368 3.083493 2.524552 1.770734 31 32 31 H 0.000000 32 H 1.769264 0.000000 Stoichiometry C9H21NO Framework group C1[X(C9H21NO)] Deg. of freedom 90 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 4.845221 0.742137 -0.192309 2 6 0 3.622556 -0.179461 -0.254968 3 6 0 2.302967 0.556268 0.013921 4 6 0 1.041201 -0.321763 -0.089661 5 6 0 -0.238200 0.531971 0.006853 6 6 0 -1.541588 -0.293841 0.154941 7 6 0 -2.789798 0.455402 -0.342388 8 6 0 -4.046410 -0.414002 -0.192550 9 1 0 -4.923300 0.093696 -0.612103 10 1 0 -3.918513 -1.372400 -0.700731 11 1 0 -4.255842 -0.617015 0.866541 12 6 0 -2.974688 1.804645 0.368474 13 1 0 -3.885476 2.301870 0.015361 14 1 0 -3.076437 1.666669 1.453409 15 1 0 -2.137670 2.489557 0.194623 16 1 0 -2.631702 0.645408 -1.415088 17 8 0 -1.453117 -1.519020 -0.564713 18 1 0 -0.735805 -2.003157 -0.106772 19 1 0 -1.688082 -0.512855 1.228007 20 1 0 -0.151728 1.226553 0.855048 21 1 0 -0.289528 1.152057 -0.898342 22 1 0 1.038272 -0.804145 -1.075555 23 7 0 0.975454 -1.432970 0.886895 24 1 0 0.961310 -1.062103 1.837907 25 1 0 1.810540 -2.012141 0.818175 26 1 0 2.336205 1.017644 1.013524 27 1 0 2.208605 1.387171 -0.700598 28 1 0 3.574961 -0.657899 -1.243710 29 1 0 3.751720 -0.992675 0.473429 30 1 0 5.772214 0.190508 -0.385306 31 1 0 4.772940 1.544657 -0.936266 32 1 0 4.936518 1.213419 0.794000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4738702 0.4041822 0.3678011 Standard basis: 6-31G(d) (6D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 207 symmetry adapted basis functions of A symmetry. 207 basis functions, 392 primitive gaussians, 207 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 670.4162892911 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.12D-03 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-13362/385177/Gau-23276.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000241 0.000019 0.000014 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -485.582217773 A.U. after 7 cycles NFock= 7 Conv=0.75D-08 -V/T= 2.0098 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 0.000003428 -0.000001375 -0.000010598 2 6 -0.000024431 0.000011660 -0.000000569 3 6 0.000036097 -0.000007525 -0.000051100 4 6 -0.000016975 -0.000068505 0.000099305 5 6 -0.000005708 0.000000484 -0.000042023 6 6 -0.000071954 0.000026426 0.000061717 7 6 0.000033362 0.000035764 0.000024949 8 6 0.000015217 0.000006138 -0.000004261 9 1 0.000004025 -0.000002291 -0.000011246 10 1 0.000011811 -0.000025493 0.000002085 11 1 -0.000021310 0.000004133 0.000010317 12 6 0.000001818 -0.000000976 0.000005220 13 1 -0.000009336 -0.000001780 -0.000000951 14 1 -0.000007043 0.000005745 0.000002921 15 1 -0.000011767 -0.000008112 -0.000010458 16 1 0.000016447 -0.000005206 0.000007425 17 8 -0.000015125 -0.000071893 -0.000085751 18 1 -0.000006944 0.000049390 0.000004010 19 1 0.000014134 -0.000009708 -0.000003410 20 1 -0.000005113 0.000008106 0.000008334 21 1 0.000009836 -0.000009556 0.000013140 22 1 0.000014424 0.000014215 -0.000001416 23 7 0.000023615 0.000058743 -0.000046447 24 1 0.000005559 -0.000003615 0.000014458 25 1 0.000008676 -0.000002091 0.000006154 26 1 -0.000010509 0.000004931 -0.000010858 27 1 -0.000010119 -0.000020991 0.000033580 28 1 0.000001646 -0.000004720 -0.000000644 29 1 0.000012302 0.000017483 -0.000015746 30 1 0.000003525 0.000002555 -0.000005778 31 1 -0.000000654 -0.000006314 0.000003872 32 1 0.000001066 0.000004378 0.000003768 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099305 RMS 0.000025553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067050 RMS 0.000017270 Search for a local minimum. Step number 10 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 10 DE= -9.26D-07 DEPred=-1.19D-06 R= 7.78D-01 TightC=F SS= 1.41D+00 RLast= 1.82D-02 DXNew= 3.5676D-01 5.4560D-02 Trust test= 7.78D-01 RLast= 1.82D-02 DXMaxT set to 2.12D-01 ITU= 1 1 1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00200 0.00231 0.00242 0.00271 0.00287 Eigenvalues --- 0.00304 0.00383 0.00736 0.01016 0.02237 Eigenvalues --- 0.03286 0.03327 0.03374 0.03432 0.03961 Eigenvalues --- 0.04206 0.04408 0.04643 0.04717 0.04744 Eigenvalues --- 0.04748 0.04835 0.05002 0.05157 0.05276 Eigenvalues --- 0.05419 0.05458 0.05481 0.05487 0.05510 Eigenvalues --- 0.06293 0.07903 0.08365 0.08582 0.08713 Eigenvalues --- 0.12229 0.12694 0.12824 0.15017 0.15636 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16008 0.16043 0.16169 0.16453 Eigenvalues --- 0.16897 0.17010 0.18260 0.18436 0.20113 Eigenvalues --- 0.20756 0.21844 0.22920 0.26385 0.27104 Eigenvalues --- 0.28504 0.28546 0.28669 0.28958 0.29162 Eigenvalues --- 0.30094 0.31786 0.31835 0.31847 0.31947 Eigenvalues --- 0.31972 0.32001 0.32040 0.32070 0.32098 Eigenvalues --- 0.32108 0.32132 0.32141 0.32153 0.32172 Eigenvalues --- 0.32182 0.32212 0.32329 0.32929 0.36242 Eigenvalues --- 0.43084 0.44352 0.44371 0.47174 0.55240 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.37294518D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.86440 0.15540 -0.01841 -0.01113 0.00973 Iteration 1 RMS(Cart)= 0.00214195 RMS(Int)= 0.00000133 Iteration 2 RMS(Cart)= 0.00000251 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 2.89577 0.00000 0.00000 0.00002 0.00002 2.89579 R2 2.07083 0.00000 0.00001 -0.00008 -0.00007 2.07076 R3 2.07245 -0.00001 0.00000 -0.00009 -0.00009 2.07236 R4 2.07289 -0.00001 0.00001 -0.00009 -0.00009 2.07280 R5 2.89992 0.00003 0.00000 0.00008 0.00008 2.90000 R6 2.07765 0.00000 0.00001 -0.00009 -0.00009 2.07756 R7 2.07746 -0.00002 0.00001 -0.00013 -0.00012 2.07734 R8 2.91148 0.00004 0.00006 -0.00005 0.00001 2.91149 R9 2.08143 -0.00001 -0.00001 -0.00003 -0.00005 2.08138 R10 2.07856 -0.00003 0.00003 -0.00019 -0.00016 2.07840 R11 2.91229 -0.00004 0.00008 -0.00039 -0.00031 2.91198 R12 2.07413 0.00000 -0.00001 0.00002 0.00001 2.07414 R13 2.79830 -0.00007 -0.00002 -0.00005 -0.00007 2.79823 R14 2.92921 -0.00002 -0.00009 0.00020 0.00011 2.92931 R15 2.07815 -0.00001 0.00000 -0.00009 -0.00009 2.07806 R16 2.07571 -0.00001 0.00001 -0.00011 -0.00010 2.07561 R17 2.90719 0.00005 0.00005 -0.00005 -0.00001 2.90718 R18 2.69032 -0.00003 0.00004 -0.00031 -0.00026 2.69005 R19 2.08804 0.00001 0.00000 -0.00003 -0.00003 2.08801 R20 2.90144 0.00000 -0.00002 0.00002 0.00001 2.90145 R21 2.90303 -0.00002 -0.00002 0.00001 -0.00001 2.90303 R22 2.08023 -0.00001 0.00001 -0.00011 -0.00010 2.08013 R23 2.07243 0.00000 0.00000 -0.00004 -0.00004 2.07239 R24 2.06416 -0.00002 0.00000 -0.00012 -0.00012 2.06404 R25 2.07591 0.00000 0.00001 -0.00012 -0.00011 2.07580 R26 2.07135 -0.00001 0.00001 -0.00010 -0.00009 2.07125 R27 2.07567 -0.00001 0.00000 -0.00010 -0.00009 2.07557 R28 2.07003 0.00001 0.00000 -0.00002 -0.00003 2.07000 R29 1.85023 -0.00002 0.00001 -0.00017 -0.00016 1.85007 R30 1.92915 0.00000 -0.00001 0.00003 0.00002 1.92917 R31 1.92486 -0.00001 -0.00001 0.00000 -0.00001 1.92485 A1 1.94443 0.00001 0.00001 0.00002 0.00003 1.94447 A2 1.93882 0.00000 -0.00002 0.00007 0.00005 1.93887 A3 1.94074 0.00000 0.00000 -0.00001 -0.00001 1.94073 A4 1.88036 0.00000 0.00000 -0.00005 -0.00004 1.88031 A5 1.87992 0.00000 0.00000 -0.00003 -0.00003 1.87989 A6 1.87659 0.00000 0.00000 0.00000 0.00000 1.87658 A7 1.97208 0.00000 0.00004 -0.00015 -0.00012 1.97197 A8 1.91031 0.00000 0.00000 0.00003 0.00003 1.91034 A9 1.90080 0.00000 -0.00002 -0.00001 -0.00003 1.90077 A10 1.90603 0.00000 0.00000 0.00002 0.00001 1.90604 A11 1.91727 0.00000 -0.00001 0.00011 0.00010 1.91737 A12 1.85359 0.00000 0.00000 0.00002 0.00002 1.85361 A13 2.00339 0.00001 0.00003 0.00001 0.00004 2.00343 A14 1.91123 -0.00001 -0.00001 0.00007 0.00005 1.91128 A15 1.89876 0.00001 0.00000 -0.00016 -0.00015 1.89861 A16 1.90122 0.00001 -0.00008 0.00030 0.00022 1.90144 A17 1.89291 -0.00003 0.00007 -0.00028 -0.00021 1.89270 A18 1.85011 0.00000 -0.00001 0.00006 0.00005 1.85017 A19 1.93903 0.00000 -0.00001 -0.00001 -0.00001 1.93902 A20 1.88919 -0.00001 -0.00007 -0.00008 -0.00016 1.88903 A21 2.00389 0.00002 0.00008 0.00011 0.00019 2.00408 A22 1.87287 -0.00001 -0.00003 0.00003 0.00000 1.87287 A23 1.91510 -0.00001 0.00007 -0.00020 -0.00013 1.91498 A24 1.83636 0.00001 -0.00005 0.00015 0.00010 1.83646 A25 1.99206 -0.00005 -0.00005 0.00006 0.00001 1.99207 A26 1.91019 0.00002 0.00004 0.00003 0.00007 1.91026 A27 1.87540 0.00003 0.00000 0.00014 0.00014 1.87554 A28 1.90596 0.00002 0.00004 -0.00016 -0.00012 1.90584 A29 1.91792 0.00000 -0.00005 -0.00001 -0.00006 1.91786 A30 1.85743 -0.00001 0.00002 -0.00006 -0.00003 1.85740 A31 1.97348 -0.00004 0.00006 -0.00045 -0.00040 1.97308 A32 1.93685 -0.00004 -0.00012 0.00024 0.00012 1.93697 A33 1.88584 0.00001 0.00000 -0.00015 -0.00016 1.88569 A34 1.88192 0.00007 0.00002 0.00030 0.00032 1.88224 A35 1.87854 0.00000 0.00009 -0.00030 -0.00021 1.87833 A36 1.90559 0.00001 -0.00004 0.00038 0.00034 1.90593 A37 1.93556 0.00004 0.00001 0.00021 0.00022 1.93578 A38 1.95606 -0.00004 0.00003 -0.00034 -0.00031 1.95575 A39 1.85725 0.00001 0.00006 0.00005 0.00010 1.85736 A40 1.93229 0.00000 -0.00002 -0.00001 -0.00004 1.93225 A41 1.88639 -0.00001 -0.00002 0.00011 0.00009 1.88648 A42 1.89295 0.00000 -0.00005 0.00000 -0.00005 1.89289 A43 1.93364 -0.00002 0.00000 -0.00005 -0.00005 1.93359 A44 1.93435 0.00002 -0.00003 0.00027 0.00024 1.93459 A45 1.93346 0.00001 -0.00002 0.00010 0.00009 1.93355 A46 1.89845 0.00001 0.00002 -0.00010 -0.00008 1.89837 A47 1.87753 0.00001 -0.00001 0.00006 0.00006 1.87758 A48 1.88463 -0.00002 0.00004 -0.00030 -0.00027 1.88437 A49 1.92767 0.00000 0.00000 0.00004 0.00004 1.92772 A50 1.93680 0.00000 -0.00002 0.00003 0.00001 1.93681 A51 1.96465 -0.00001 -0.00001 0.00002 0.00001 1.96466 A52 1.87362 0.00001 0.00000 0.00004 0.00005 1.87366 A53 1.87566 0.00001 0.00001 -0.00004 -0.00004 1.87562 A54 1.88188 0.00000 0.00002 -0.00009 -0.00008 1.88180 A55 1.80764 0.00006 -0.00004 0.00045 0.00041 1.80805 A56 1.92022 0.00001 -0.00001 0.00005 0.00004 1.92026 A57 1.92388 0.00001 0.00004 0.00009 0.00013 1.92401 A58 1.85540 0.00000 0.00000 0.00006 0.00007 1.85546 D1 3.13905 0.00000 -0.00003 0.00012 0.00009 3.13914 D2 -1.01607 0.00000 -0.00001 0.00006 0.00005 -1.01602 D3 1.00342 0.00000 -0.00002 0.00009 0.00007 1.00349 D4 -1.04758 0.00000 -0.00003 0.00012 0.00009 -1.04749 D5 1.08048 0.00000 -0.00001 0.00006 0.00005 1.08054 D6 3.09998 0.00000 -0.00002 0.00009 0.00007 3.10005 D7 1.04173 0.00000 -0.00004 0.00016 0.00012 1.04185 D8 -3.11338 0.00000 -0.00002 0.00010 0.00008 -3.11331 D9 -1.09389 0.00000 -0.00003 0.00013 0.00010 -1.09379 D10 3.10447 -0.00001 0.00015 -0.00096 -0.00081 3.10366 D11 -1.03428 0.00001 0.00006 -0.00051 -0.00045 -1.03473 D12 0.98043 0.00001 0.00004 -0.00049 -0.00045 0.97999 D13 0.97399 -0.00001 0.00013 -0.00091 -0.00078 0.97322 D14 3.11843 0.00000 0.00004 -0.00046 -0.00042 3.11801 D15 -1.15004 0.00001 0.00002 -0.00044 -0.00041 -1.15046 D16 -1.05234 -0.00002 0.00014 -0.00100 -0.00086 -1.05320 D17 1.09210 0.00000 0.00005 -0.00055 -0.00050 1.09160 D18 3.10682 0.00000 0.00003 -0.00053 -0.00050 3.10632 D19 -3.00852 0.00001 0.00007 0.00149 0.00155 -3.00697 D20 -0.95643 0.00000 -0.00002 0.00147 0.00145 -0.95498 D21 1.08882 0.00001 -0.00009 0.00167 0.00158 1.09040 D22 1.12486 0.00001 0.00012 0.00116 0.00129 1.12614 D23 -3.10623 -0.00001 0.00003 0.00115 0.00118 -3.10505 D24 -1.06099 0.00001 -0.00003 0.00135 0.00132 -1.05967 D25 -0.88131 0.00001 0.00014 0.00109 0.00122 -0.88008 D26 1.17079 0.00000 0.00005 0.00107 0.00112 1.17191 D27 -3.06715 0.00001 -0.00002 0.00127 0.00125 -3.06590 D28 -2.96817 -0.00001 -0.00049 0.00025 -0.00024 -2.96842 D29 -0.82642 -0.00002 -0.00044 0.00010 -0.00034 -0.82676 D30 1.18367 0.00000 -0.00040 0.00013 -0.00027 1.18340 D31 1.25302 0.00000 -0.00038 0.00033 -0.00005 1.25297 D32 -2.88841 0.00000 -0.00033 0.00019 -0.00014 -2.88855 D33 -0.87832 0.00001 -0.00028 0.00021 -0.00007 -0.87839 D34 -0.73342 0.00000 -0.00034 0.00024 -0.00010 -0.73352 D35 1.40833 0.00000 -0.00029 0.00009 -0.00020 1.40814 D36 -2.86476 0.00001 -0.00024 0.00011 -0.00012 -2.86489 D37 1.07995 0.00001 -0.00010 0.00108 0.00099 1.08093 D38 -0.96070 0.00000 -0.00012 0.00092 0.00081 -0.95990 D39 -1.11834 0.00000 -0.00021 0.00117 0.00096 -1.11737 D40 3.12420 -0.00001 -0.00023 0.00101 0.00078 3.12498 D41 -3.12817 0.00001 -0.00018 0.00115 0.00097 -3.12720 D42 1.11436 0.00000 -0.00019 0.00099 0.00079 1.11515 D43 -2.71081 -0.00002 0.00017 0.00013 0.00030 -2.71051 D44 -0.59358 0.00002 0.00015 0.00037 0.00052 -0.59306 D45 1.49509 0.00000 0.00002 0.00089 0.00091 1.49600 D46 1.42832 -0.00002 0.00013 0.00017 0.00029 1.42861 D47 -2.73764 0.00002 0.00010 0.00041 0.00051 -2.73713 D48 -0.64897 0.00001 -0.00003 0.00093 0.00090 -0.64807 D49 -0.60297 -0.00002 0.00010 0.00033 0.00044 -0.60253 D50 1.51426 0.00002 0.00008 0.00058 0.00065 1.51491 D51 -2.68026 0.00000 -0.00005 0.00109 0.00104 -2.67921 D52 3.12671 0.00002 0.00063 0.00232 0.00295 3.12967 D53 -0.98722 0.00001 0.00063 0.00221 0.00284 -0.98438 D54 1.07924 0.00000 0.00062 0.00205 0.00267 1.08191 D55 0.97875 0.00004 0.00074 0.00210 0.00284 0.98159 D56 -3.13518 0.00004 0.00073 0.00199 0.00273 -3.13245 D57 -1.06872 0.00002 0.00072 0.00183 0.00256 -1.06616 D58 -1.07497 0.00000 0.00072 0.00165 0.00238 -1.07259 D59 1.09429 0.00000 0.00072 0.00154 0.00227 1.09655 D60 -3.12244 -0.00002 0.00071 0.00139 0.00210 -3.12034 D61 1.12435 -0.00001 0.00024 -0.00184 -0.00161 1.12275 D62 -2.98866 -0.00004 0.00024 -0.00205 -0.00181 -2.99047 D63 -0.95248 0.00000 0.00034 -0.00204 -0.00170 -0.95418 D64 -3.07198 -0.00002 -0.00011 -0.00139 -0.00151 -3.07349 D65 -0.96279 -0.00001 -0.00011 -0.00137 -0.00148 -0.96427 D66 1.12889 -0.00002 -0.00009 -0.00151 -0.00160 1.12729 D67 1.02848 0.00001 -0.00014 -0.00110 -0.00124 1.02724 D68 3.13767 0.00001 -0.00014 -0.00108 -0.00121 3.13646 D69 -1.05383 0.00000 -0.00012 -0.00121 -0.00133 -1.05517 D70 -1.04242 0.00001 -0.00005 -0.00116 -0.00121 -1.04363 D71 1.06677 0.00001 -0.00005 -0.00114 -0.00118 1.06559 D72 -3.12474 0.00001 -0.00003 -0.00127 -0.00130 -3.12604 D73 -3.11333 -0.00001 0.00038 -0.00176 -0.00139 -3.11472 D74 -1.03761 -0.00001 0.00037 -0.00166 -0.00129 -1.03890 D75 1.07332 -0.00002 0.00038 -0.00175 -0.00137 1.07195 D76 -0.94226 0.00000 0.00039 -0.00175 -0.00135 -0.94361 D77 1.13347 0.00001 0.00038 -0.00165 -0.00126 1.13221 D78 -3.03879 0.00000 0.00039 -0.00173 -0.00134 -3.04013 D79 1.12467 0.00000 0.00032 -0.00162 -0.00130 1.12337 D80 -3.08280 0.00000 0.00031 -0.00152 -0.00121 -3.08400 D81 -0.97186 0.00000 0.00032 -0.00161 -0.00129 -0.97315 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.007277 0.001800 NO RMS Displacement 0.002143 0.001200 NO Predicted change in Energy=-3.884284D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017135 0.056323 -0.025320 2 6 0 0.020188 0.082110 1.506848 3 6 0 1.427250 -0.047346 2.105570 4 6 0 1.484172 0.026509 3.643439 5 6 0 2.941033 0.080638 4.142608 6 6 0 3.092331 -0.087809 5.676108 7 6 0 4.381926 0.544615 6.227200 8 6 0 4.473628 0.364448 7.749215 9 1 0 5.357876 0.875266 8.149015 10 1 0 3.584372 0.763554 8.242097 11 1 0 4.557917 -0.698916 8.011475 12 6 0 5.637249 -0.011077 5.537760 13 1 0 6.540440 0.436296 5.968397 14 1 0 5.712605 -1.098173 5.675272 15 1 0 5.650660 0.192389 4.461507 16 1 0 4.315580 1.622499 6.014044 17 8 0 1.991489 0.496329 6.364092 18 1 0 1.227075 -0.042460 6.074529 19 1 0 3.128136 -1.169285 5.899699 20 1 0 3.531539 -0.694943 3.633654 21 1 0 3.361001 1.046064 3.829576 22 1 0 0.995450 0.956592 3.960919 23 7 0 0.755416 -1.054751 4.345185 24 1 0 1.163161 -1.960703 4.110282 25 1 0 -0.213397 -1.087331 4.032360 26 1 0 1.881431 -0.995107 1.776038 27 1 0 2.061659 0.751839 1.695107 28 1 0 -0.437729 1.017804 1.858226 29 1 0 -0.619814 -0.730929 1.878042 30 1 0 -0.999101 0.147861 -0.424898 31 1 0 0.612707 0.880981 -0.435037 32 1 0 0.442699 -0.879797 -0.407052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532388 0.000000 3 C 2.557315 1.534616 0.000000 4 C 3.951313 2.590629 1.540693 0.000000 5 C 5.091306 3.934281 2.541150 1.540956 0.000000 6 C 6.479497 5.181665 3.939907 2.594415 1.550124 7 C 7.640931 6.443631 5.105718 3.916788 2.576231 8 C 8.966530 7.673329 6.426564 5.090034 3.928995 9 H 9.798670 8.557943 7.268030 6.002182 4.745931 10 H 9.031917 7.650578 6.554975 5.108986 4.205481 11 H 9.261704 7.969388 6.716050 5.390166 4.264991 12 C 7.908101 6.914354 5.431881 4.564856 3.037176 13 H 8.866934 7.908511 6.426512 5.580251 4.051632 14 H 8.140515 7.153490 5.675498 4.824199 3.379387 15 H 7.203244 6.359589 4.842014 4.249279 2.730615 16 H 7.576507 6.413891 5.138775 4.022913 2.787290 17 O 6.701959 5.258367 4.330007 2.807144 2.451413 18 H 6.219474 4.726076 3.974006 2.445619 2.585561 19 H 6.803403 5.524714 4.306643 3.036981 2.164413 20 H 5.128696 4.178121 2.680011 2.170783 1.099662 21 H 5.198197 4.181543 2.811963 2.143974 1.098367 22 H 4.202105 2.781783 2.153291 1.097587 2.141401 23 N 4.569557 3.144705 2.545997 1.480762 2.471248 24 H 4.741832 3.501048 2.783801 2.066398 2.707203 25 H 4.222067 2.792913 2.736020 2.067278 3.365521 26 H 2.797498 2.167276 1.101419 2.165341 2.807248 27 H 2.761103 2.156752 1.099842 2.157682 2.685903 28 H 2.163121 1.099399 2.161913 2.804167 4.184819 29 H 2.155981 1.099282 2.170143 2.849051 4.297270 30 H 1.095800 2.185159 3.511204 4.767886 6.032520 31 H 1.096647 2.181787 2.824882 4.257175 5.197739 32 H 1.096879 2.183299 2.824108 4.279314 5.278590 6 7 8 9 10 6 C 0.000000 7 C 1.538414 0.000000 8 C 2.531855 1.535382 0.000000 9 H 3.489338 2.180638 1.096663 0.000000 10 H 2.747949 2.178035 1.092243 1.779455 0.000000 11 H 2.824063 2.181967 1.098466 1.771130 1.771946 12 C 2.549830 1.536215 2.526968 2.771698 3.482499 13 H 3.499939 2.176671 2.729137 2.519176 3.743682 14 H 2.808321 2.184967 2.824104 3.184289 3.818899 15 H 2.845841 2.202594 3.496288 3.761617 4.346106 16 H 2.129716 1.100759 2.149067 2.490550 2.497333 17 O 1.423515 2.394840 2.845518 3.829113 2.477012 18 H 1.907873 3.212639 3.675630 4.712668 3.302251 19 H 1.104928 2.148650 2.753796 3.769795 3.070968 20 H 2.175576 2.997689 4.352893 5.117572 4.834020 21 H 2.183467 2.653740 4.131114 4.761747 4.427194 22 H 2.903369 4.095603 5.176827 6.047935 5.006822 23 N 2.857884 4.387655 5.237045 6.275088 5.147344 24 H 3.111469 4.595477 5.441264 6.476861 5.509604 25 H 3.824760 5.347668 6.155556 7.199841 5.964118 26 H 4.183302 5.332547 6.651821 7.496586 6.913958 27 H 4.197102 5.095728 6.528391 7.247980 6.721746 28 H 5.316006 6.522339 7.697535 8.554728 7.549552 29 H 5.349666 6.749784 7.849437 8.811228 7.772377 30 H 7.349669 8.565236 9.839400 10.698237 9.823651 31 H 6.665822 7.661955 9.063967 9.808293 9.172636 32 H 6.682262 7.846002 9.182659 10.022250 9.347646 11 12 13 14 15 11 H 0.000000 12 C 2.785202 0.000000 13 H 3.064845 1.096059 0.000000 14 H 2.636391 1.098347 1.768001 0.000000 15 H 3.819789 1.095399 1.766895 1.772742 0.000000 16 H 3.072039 2.154582 2.521738 3.077092 2.497604 17 O 3.275520 3.772513 4.566524 4.106533 4.135426 18 H 3.908607 4.442830 5.335946 4.625356 4.714350 19 H 2.593283 2.787130 3.771794 2.595169 3.207130 20 H 4.496530 2.920154 3.972934 3.014605 2.442001 21 H 4.686773 3.035909 3.880104 3.678911 2.524012 22 H 5.642595 4.996909 5.920100 5.423339 4.744003 23 N 5.294083 5.132619 6.190682 5.132712 5.052950 24 H 5.323137 5.084899 6.173600 4.887801 4.989671 25 H 6.224922 6.136334 7.189158 6.149534 6.017392 26 H 6.792053 5.406018 6.428931 5.467407 4.777968 27 H 6.944962 5.304042 6.198391 5.709086 4.565838 28 H 8.109628 7.176553 8.119513 7.541472 6.672844 29 H 8.026762 7.284404 8.328424 7.392790 6.844388 30 H 10.137548 8.922987 9.889494 9.154872 8.252167 31 H 9.455386 7.855959 8.737261 8.201334 7.059127 32 H 9.372264 7.942217 8.919691 8.050730 7.209390 16 17 18 19 20 16 H 0.000000 17 O 2.606183 0.000000 18 H 3.509218 0.979015 0.000000 19 H 3.035977 2.069275 2.216830 0.000000 20 H 3.413431 3.353532 3.419673 2.350042 0.000000 21 H 2.452631 2.932838 3.283037 3.040955 1.760277 22 H 3.960052 2.641813 2.349276 3.581420 3.044079 23 N 4.756840 2.830143 2.058598 2.838914 2.888356 24 H 5.138229 3.435520 2.746272 2.772992 2.727369 25 H 5.637542 3.578613 2.708720 3.828774 3.786487 26 H 5.544154 4.825634 4.451151 4.311519 2.502737 27 H 4.948882 4.676498 4.528441 4.744122 2.830493 28 H 6.342746 5.145470 4.655420 5.816550 4.673407 29 H 6.855891 5.333827 4.636322 5.514799 4.507460 30 H 8.478229 7.426672 6.872746 7.666127 6.140755 31 H 7.473404 6.948177 6.603381 7.117574 5.249511 32 H 7.905136 7.081022 6.582345 6.860793 5.089441 21 22 23 24 25 21 H 0.000000 22 H 2.370883 0.000000 23 N 3.386495 2.061741 0.000000 24 H 3.734963 2.925927 1.020875 0.000000 25 H 4.167590 2.375718 1.018587 1.632103 0.000000 26 H 3.251542 3.060686 2.805706 2.626211 3.080227 27 H 2.516112 2.512495 3.463084 3.741425 3.744486 28 H 4.279879 2.545401 3.450223 4.062771 3.034596 29 H 4.776303 3.129725 2.843046 3.110343 2.221099 30 H 6.157744 4.885456 5.222864 5.448787 4.691501 31 H 5.076150 4.413235 5.159259 5.388701 4.951195 32 H 5.493127 4.770433 4.765727 4.700397 4.492428 26 27 28 29 30 26 H 0.000000 27 H 1.758083 0.000000 28 H 3.071981 2.518786 0.000000 29 H 2.517225 3.069587 1.758299 0.000000 30 H 3.801048 3.771931 2.506910 2.493926 0.000000 31 H 3.165157 2.579468 2.526103 3.076962 1.770732 32 H 2.617084 3.114858 3.083428 2.524430 1.770646 31 32 31 H 0.000000 32 H 1.769188 0.000000 Stoichiometry C9H21NO Framework group C1[X(C9H21NO)] Deg. of freedom 90 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 4.844562 0.743055 -0.192605 2 6 0 3.622262 -0.179014 -0.255727 3 6 0 2.302649 0.555766 0.015873 4 6 0 1.040968 -0.322229 -0.089099 5 6 0 -0.238371 0.531220 0.008175 6 6 0 -1.541832 -0.294877 0.154593 7 6 0 -2.789477 0.455359 -0.342643 8 6 0 -4.047254 -0.412047 -0.190982 9 1 0 -4.923919 0.097144 -0.609136 10 1 0 -3.921917 -1.370614 -0.699346 11 1 0 -4.255403 -0.614969 0.868321 12 6 0 -2.971827 1.805492 0.367177 13 1 0 -3.881398 2.304367 0.013411 14 1 0 -3.074168 1.668537 1.452136 15 1 0 -2.133345 2.488545 0.193147 16 1 0 -2.631937 0.644242 -1.415572 17 8 0 -1.452959 -1.519238 -0.566127 18 1 0 -0.735005 -2.003467 -0.109472 19 1 0 -1.689064 -0.514555 1.227407 20 1 0 -0.152355 1.224506 0.857417 21 1 0 -0.289506 1.152667 -0.896037 22 1 0 1.038396 -0.803220 -1.075678 23 7 0 0.974804 -1.434685 0.885949 24 1 0 0.959385 -1.065066 1.837437 25 1 0 1.810183 -2.013445 0.817397 26 1 0 2.336518 1.014946 1.016438 27 1 0 2.207626 1.388113 -0.696743 28 1 0 3.573849 -0.655619 -1.245263 29 1 0 3.752580 -0.993455 0.470993 30 1 0 5.771601 0.192289 -0.387630 31 1 0 4.771160 1.546950 -0.934899 32 1 0 4.936682 1.212448 0.794476 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4726239 0.4043002 0.3678620 Standard basis: 6-31G(d) (6D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 207 symmetry adapted basis functions of A symmetry. 207 basis functions, 392 primitive gaussians, 207 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 670.4396262543 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.12D-03 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-13362/385177/Gau-23276.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000244 -0.000013 0.000074 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -485.582217855 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0098 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 -0.000011179 -0.000004268 0.000010664 2 6 0.000022574 0.000000029 -0.000023663 3 6 -0.000020214 0.000000264 -0.000035248 4 6 -0.000046413 -0.000067346 0.000065507 5 6 0.000003518 -0.000000193 0.000007840 6 6 -0.000022538 0.000021304 -0.000024491 7 6 0.000031750 -0.000013346 0.000025072 8 6 0.000014126 0.000019621 -0.000035262 9 1 0.000007945 0.000006690 0.000005638 10 1 -0.000048424 0.000012293 0.000007104 11 1 0.000002224 -0.000031993 0.000001178 12 6 0.000011747 0.000008542 0.000009812 13 1 0.000017709 0.000003109 0.000022730 14 1 -0.000002404 -0.000028373 0.000008753 15 1 -0.000002715 0.000002574 0.000003732 16 1 0.000000485 0.000018554 -0.000005752 17 8 0.000068190 0.000040861 0.000014838 18 1 -0.000034626 -0.000047089 -0.000007344 19 1 -0.000015421 -0.000026806 0.000014762 20 1 -0.000001857 -0.000009041 -0.000013570 21 1 0.000005246 0.000020525 -0.000004285 22 1 0.000006280 0.000012548 0.000002426 23 7 -0.000003454 0.000040949 -0.000058590 24 1 -0.000003123 0.000009999 0.000009954 25 1 0.000002337 -0.000000535 -0.000003693 26 1 -0.000000552 -0.000004958 -0.000002593 27 1 0.000021611 0.000013219 0.000004117 28 1 -0.000005153 0.000018845 0.000006426 29 1 -0.000008897 -0.000015153 0.000010962 30 1 -0.000021994 0.000003806 -0.000010956 31 1 0.000018800 0.000016907 0.000000012 32 1 0.000014423 -0.000021539 -0.000006079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068190 RMS 0.000021979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082823 RMS 0.000018835 Search for a local minimum. Step number 11 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 10 11 DE= -8.23D-08 DEPred=-3.88D-07 R= 2.12D-01 Trust test= 2.12D-01 RLast= 1.15D-02 DXMaxT set to 2.12D-01 ITU= 0 1 1 1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00177 0.00242 0.00250 0.00270 0.00287 Eigenvalues --- 0.00304 0.00467 0.00763 0.00975 0.02305 Eigenvalues --- 0.03271 0.03347 0.03372 0.03434 0.04092 Eigenvalues --- 0.04245 0.04367 0.04650 0.04711 0.04740 Eigenvalues --- 0.04801 0.04846 0.05064 0.05259 0.05418 Eigenvalues --- 0.05432 0.05468 0.05475 0.05491 0.05555 Eigenvalues --- 0.06261 0.07872 0.08372 0.08619 0.08707 Eigenvalues --- 0.12218 0.12575 0.12803 0.14951 0.15790 Eigenvalues --- 0.15992 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16005 0.16007 0.16041 0.16171 0.16440 Eigenvalues --- 0.16947 0.17618 0.18181 0.18905 0.20272 Eigenvalues --- 0.21790 0.22021 0.23168 0.26445 0.27169 Eigenvalues --- 0.28479 0.28568 0.28840 0.28910 0.29075 Eigenvalues --- 0.29915 0.31774 0.31826 0.31866 0.31923 Eigenvalues --- 0.31973 0.32021 0.32040 0.32066 0.32103 Eigenvalues --- 0.32124 0.32131 0.32144 0.32166 0.32176 Eigenvalues --- 0.32187 0.32299 0.32460 0.34231 0.36254 Eigenvalues --- 0.42542 0.44234 0.44381 0.46390 0.56056 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.25064689D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.53719 0.41973 0.03485 0.00856 -0.00033 Iteration 1 RMS(Cart)= 0.00126327 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89579 0.00000 -0.00001 0.00001 0.00000 2.89579 R2 2.07076 0.00003 0.00004 0.00002 0.00007 2.07083 R3 2.07236 0.00002 0.00005 0.00000 0.00005 2.07241 R4 2.07280 0.00003 0.00005 0.00001 0.00006 2.07286 R5 2.90000 0.00001 -0.00004 0.00006 0.00002 2.90003 R6 2.07756 0.00002 0.00005 0.00000 0.00005 2.07762 R7 2.07734 0.00002 0.00007 -0.00002 0.00005 2.07739 R8 2.91149 0.00003 0.00001 0.00010 0.00011 2.91160 R9 2.08138 0.00000 0.00003 -0.00001 0.00002 2.08140 R10 2.07840 0.00002 0.00008 -0.00004 0.00004 2.07844 R11 2.91198 0.00006 0.00016 -0.00003 0.00014 2.91212 R12 2.07414 0.00001 -0.00001 0.00003 0.00002 2.07416 R13 2.79823 -0.00006 0.00003 -0.00016 -0.00013 2.79810 R14 2.92931 0.00003 -0.00007 0.00008 0.00002 2.92933 R15 2.07806 0.00001 0.00005 -0.00002 0.00003 2.07809 R16 2.07561 0.00002 0.00005 0.00000 0.00005 2.07567 R17 2.90718 0.00005 0.00003 0.00012 0.00015 2.90733 R18 2.69005 -0.00003 0.00015 -0.00014 0.00001 2.69006 R19 2.08801 0.00003 0.00002 0.00004 0.00006 2.08808 R20 2.90145 -0.00003 -0.00001 -0.00005 -0.00006 2.90140 R21 2.90303 0.00001 0.00000 0.00000 0.00000 2.90303 R22 2.08013 0.00002 0.00006 0.00000 0.00005 2.08019 R23 2.07239 0.00001 0.00002 0.00001 0.00004 2.07243 R24 2.06404 0.00005 0.00006 0.00002 0.00009 2.06413 R25 2.07580 0.00003 0.00006 0.00001 0.00007 2.07587 R26 2.07125 0.00003 0.00005 0.00001 0.00006 2.07131 R27 2.07557 0.00003 0.00005 0.00001 0.00006 2.07563 R28 2.07000 0.00000 0.00002 0.00000 0.00002 2.07003 R29 1.85007 0.00006 0.00010 -0.00004 0.00005 1.85012 R30 1.92917 -0.00001 -0.00001 0.00000 -0.00001 1.92916 R31 1.92485 0.00000 0.00000 -0.00001 -0.00001 1.92484 A1 1.94447 0.00000 -0.00001 0.00004 0.00002 1.94449 A2 1.93887 -0.00001 -0.00004 -0.00003 -0.00007 1.93880 A3 1.94073 0.00000 0.00000 -0.00002 -0.00002 1.94071 A4 1.88031 0.00001 0.00003 0.00000 0.00003 1.88034 A5 1.87989 0.00000 0.00002 0.00001 0.00003 1.87992 A6 1.87658 0.00001 0.00000 0.00001 0.00001 1.87659 A7 1.97197 0.00002 0.00007 0.00000 0.00007 1.97203 A8 1.91034 0.00000 -0.00001 0.00004 0.00003 1.91036 A9 1.90077 0.00000 0.00001 -0.00004 -0.00002 1.90074 A10 1.90604 -0.00001 0.00000 0.00001 0.00001 1.90604 A11 1.91737 -0.00001 -0.00006 -0.00001 -0.00007 1.91730 A12 1.85361 0.00000 -0.00001 0.00000 -0.00001 1.85360 A13 2.00343 -0.00002 -0.00002 -0.00003 -0.00005 2.00338 A14 1.91128 0.00000 -0.00002 -0.00001 -0.00003 1.91125 A15 1.89861 0.00002 0.00008 0.00003 0.00011 1.89873 A16 1.90144 0.00001 -0.00010 0.00011 0.00001 1.90145 A17 1.89270 0.00000 0.00009 -0.00014 -0.00005 1.89265 A18 1.85017 0.00000 -0.00003 0.00004 0.00002 1.85018 A19 1.93902 0.00001 0.00001 0.00003 0.00004 1.93905 A20 1.88903 0.00000 0.00009 -0.00015 -0.00007 1.88897 A21 2.00408 -0.00003 -0.00009 0.00003 -0.00006 2.00402 A22 1.87287 -0.00001 -0.00003 -0.00010 -0.00013 1.87275 A23 1.91498 0.00003 0.00007 0.00012 0.00018 1.91516 A24 1.83646 0.00000 -0.00005 0.00006 0.00001 1.83647 A25 1.99207 0.00000 -0.00004 0.00001 -0.00003 1.99203 A26 1.91026 0.00000 -0.00003 0.00003 0.00000 1.91026 A27 1.87554 0.00000 -0.00006 0.00001 -0.00005 1.87548 A28 1.90584 0.00001 0.00008 0.00005 0.00013 1.90597 A29 1.91786 0.00000 0.00004 -0.00010 -0.00006 1.91779 A30 1.85740 0.00000 0.00002 0.00000 0.00002 1.85743 A31 1.97308 0.00008 0.00021 0.00004 0.00025 1.97334 A32 1.93697 -0.00002 -0.00009 -0.00003 -0.00012 1.93685 A33 1.88569 -0.00001 0.00007 0.00002 0.00009 1.88578 A34 1.88224 -0.00005 -0.00014 0.00001 -0.00013 1.88211 A35 1.87833 -0.00001 0.00012 -0.00007 0.00005 1.87838 A36 1.90593 0.00001 -0.00017 0.00003 -0.00014 1.90579 A37 1.93578 -0.00005 -0.00010 -0.00004 -0.00014 1.93563 A38 1.95575 0.00006 0.00015 0.00005 0.00019 1.95595 A39 1.85736 -0.00001 -0.00005 0.00007 0.00002 1.85738 A40 1.93225 -0.00002 0.00002 -0.00008 -0.00006 1.93219 A41 1.88648 0.00001 -0.00004 0.00000 -0.00004 1.88644 A42 1.89289 -0.00001 0.00001 0.00001 0.00002 1.89292 A43 1.93359 0.00001 0.00002 -0.00001 0.00001 1.93360 A44 1.93459 -0.00002 -0.00013 0.00006 -0.00008 1.93452 A45 1.93355 -0.00001 -0.00005 0.00001 -0.00004 1.93351 A46 1.89837 0.00001 0.00006 0.00002 0.00008 1.89845 A47 1.87758 0.00000 -0.00003 0.00005 0.00002 1.87761 A48 1.88437 0.00001 0.00014 -0.00013 0.00001 1.88438 A49 1.92772 -0.00001 -0.00002 -0.00001 -0.00003 1.92769 A50 1.93681 0.00000 -0.00001 -0.00001 -0.00002 1.93679 A51 1.96466 0.00000 -0.00002 -0.00002 -0.00003 1.96463 A52 1.87366 0.00000 -0.00002 0.00002 0.00000 1.87366 A53 1.87562 0.00001 0.00003 0.00002 0.00006 1.87567 A54 1.88180 0.00001 0.00004 0.00000 0.00004 1.88184 A55 1.80805 -0.00002 -0.00020 0.00017 -0.00003 1.80802 A56 1.92026 0.00000 -0.00001 0.00007 0.00006 1.92031 A57 1.92401 0.00000 -0.00007 0.00009 0.00002 1.92403 A58 1.85546 0.00000 -0.00003 0.00005 0.00002 1.85548 D1 3.13914 0.00000 -0.00006 0.00000 -0.00006 3.13908 D2 -1.01602 0.00000 -0.00003 0.00004 0.00001 -1.01601 D3 1.00349 0.00000 -0.00004 0.00004 0.00000 1.00349 D4 -1.04749 0.00000 -0.00006 0.00001 -0.00005 -1.04754 D5 1.08054 0.00000 -0.00003 0.00004 0.00002 1.08055 D6 3.10005 0.00000 -0.00005 0.00005 0.00000 3.10005 D7 1.04185 0.00000 -0.00008 -0.00002 -0.00010 1.04175 D8 -3.11331 0.00000 -0.00005 0.00002 -0.00003 -3.11334 D9 -1.09379 0.00000 -0.00006 0.00002 -0.00005 -1.09384 D10 3.10366 0.00000 0.00039 -0.00009 0.00030 3.10396 D11 -1.03473 0.00000 0.00023 0.00003 0.00025 -1.03448 D12 0.97999 0.00001 0.00023 0.00009 0.00032 0.98030 D13 0.97322 0.00000 0.00036 -0.00014 0.00022 0.97344 D14 3.11801 -0.00001 0.00020 -0.00003 0.00017 3.11818 D15 -1.15046 0.00000 0.00020 0.00004 0.00024 -1.15022 D16 -1.05320 0.00000 0.00041 -0.00015 0.00027 -1.05293 D17 1.09160 0.00000 0.00025 -0.00003 0.00022 1.09182 D18 3.10632 0.00001 0.00025 0.00004 0.00029 3.10660 D19 -3.00697 0.00000 -0.00062 0.00072 0.00009 -3.00688 D20 -0.95498 -0.00001 -0.00060 0.00052 -0.00008 -0.95506 D21 1.09040 -0.00002 -0.00065 0.00051 -0.00014 1.09026 D22 1.12614 0.00001 -0.00050 0.00067 0.00016 1.12631 D23 -3.10505 0.00000 -0.00048 0.00047 -0.00001 -3.10506 D24 -1.05967 -0.00001 -0.00053 0.00046 -0.00007 -1.05974 D25 -0.88008 0.00001 -0.00046 0.00063 0.00017 -0.87992 D26 1.17191 0.00000 -0.00044 0.00043 -0.00001 1.17190 D27 -3.06590 -0.00001 -0.00049 0.00042 -0.00007 -3.06596 D28 -2.96842 0.00000 0.00009 -0.00057 -0.00048 -2.96889 D29 -0.82676 0.00001 0.00014 -0.00048 -0.00033 -0.82709 D30 1.18340 0.00000 0.00012 -0.00045 -0.00033 1.18307 D31 1.25297 0.00000 0.00000 -0.00034 -0.00034 1.25263 D32 -2.88855 0.00001 0.00005 -0.00025 -0.00020 -2.88875 D33 -0.87839 0.00000 0.00003 -0.00023 -0.00020 -0.87859 D34 -0.73352 -0.00001 0.00003 -0.00042 -0.00038 -0.73390 D35 1.40814 0.00000 0.00009 -0.00032 -0.00024 1.40790 D36 -2.86489 -0.00001 0.00006 -0.00030 -0.00024 -2.86513 D37 1.08093 0.00001 -0.00053 0.00073 0.00020 1.08114 D38 -0.95990 0.00001 -0.00045 0.00058 0.00014 -0.95976 D39 -1.11737 0.00000 -0.00053 0.00058 0.00004 -1.11733 D40 3.12498 0.00000 -0.00045 0.00042 -0.00002 3.12496 D41 -3.12720 0.00000 -0.00051 0.00061 0.00010 -3.12710 D42 1.11515 0.00000 -0.00042 0.00045 0.00003 1.11519 D43 -2.71051 0.00002 -0.00017 0.00056 0.00040 -2.71011 D44 -0.59306 0.00000 -0.00027 0.00058 0.00031 -0.59275 D45 1.49600 -0.00001 -0.00049 0.00061 0.00012 1.49612 D46 1.42861 0.00002 -0.00016 0.00048 0.00032 1.42893 D47 -2.73713 0.00000 -0.00026 0.00050 0.00024 -2.73689 D48 -0.64807 -0.00001 -0.00048 0.00053 0.00004 -0.64802 D49 -0.60253 0.00001 -0.00025 0.00051 0.00026 -0.60227 D50 1.51491 -0.00001 -0.00035 0.00053 0.00018 1.51509 D51 -2.67921 -0.00001 -0.00058 0.00056 -0.00002 -2.67923 D52 3.12967 -0.00002 -0.00121 -0.00037 -0.00158 3.12809 D53 -0.98438 -0.00003 -0.00115 -0.00047 -0.00162 -0.98600 D54 1.08191 -0.00001 -0.00108 -0.00039 -0.00147 1.08044 D55 0.98159 -0.00002 -0.00113 -0.00037 -0.00149 0.98009 D56 -3.13245 -0.00003 -0.00107 -0.00047 -0.00154 -3.13399 D57 -1.06616 -0.00001 -0.00100 -0.00039 -0.00139 -1.06755 D58 -1.07259 0.00001 -0.00091 -0.00037 -0.00128 -1.07387 D59 1.09655 0.00000 -0.00086 -0.00047 -0.00132 1.09523 D60 -3.12034 0.00002 -0.00079 -0.00039 -0.00117 -3.12152 D61 1.12275 -0.00001 0.00082 -0.00028 0.00054 1.12328 D62 -2.99047 0.00005 0.00092 -0.00024 0.00068 -2.98978 D63 -0.95418 0.00000 0.00089 -0.00030 0.00059 -0.95359 D64 -3.07349 0.00002 0.00084 0.00001 0.00085 -3.07264 D65 -0.96427 0.00003 0.00084 0.00007 0.00091 -0.96337 D66 1.12729 0.00002 0.00089 -0.00005 0.00084 1.12813 D67 1.02724 -0.00001 0.00071 0.00004 0.00075 1.02799 D68 3.13646 -0.00001 0.00071 0.00009 0.00081 3.13726 D69 -1.05517 -0.00002 0.00076 -0.00003 0.00074 -1.05443 D70 -1.04363 0.00000 0.00070 0.00007 0.00077 -1.04286 D71 1.06559 0.00000 0.00070 0.00013 0.00083 1.06642 D72 -3.12604 0.00000 0.00076 0.00001 0.00076 -3.12527 D73 -3.11472 0.00002 0.00067 -0.00014 0.00053 -3.11418 D74 -1.03890 0.00002 0.00062 -0.00012 0.00050 -1.03841 D75 1.07195 0.00002 0.00065 -0.00015 0.00051 1.07246 D76 -0.94361 0.00000 0.00065 -0.00021 0.00044 -0.94317 D77 1.13221 -0.00001 0.00060 -0.00020 0.00040 1.13261 D78 -3.04013 -0.00001 0.00064 -0.00022 0.00041 -3.03971 D79 1.12337 0.00000 0.00063 -0.00025 0.00038 1.12374 D80 -3.08400 -0.00001 0.00058 -0.00024 0.00034 -3.08366 D81 -0.97315 0.00000 0.00062 -0.00027 0.00035 -0.97280 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.004794 0.001800 NO RMS Displacement 0.001263 0.001200 NO Predicted change in Energy=-1.956884D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016066 0.057000 -0.025124 2 6 0 0.019757 0.082475 1.507047 3 6 0 1.427036 -0.047132 2.105255 4 6 0 1.484378 0.026012 3.643201 5 6 0 2.941418 0.080188 4.142067 6 6 0 3.093018 -0.088293 5.675542 7 6 0 4.382393 0.544561 6.226871 8 6 0 4.472774 0.366005 7.749125 9 1 0 5.356327 0.877803 8.149259 10 1 0 3.582699 0.765023 8.240704 11 1 0 4.557492 -0.697088 8.012510 12 6 0 5.638287 -0.012005 5.539178 13 1 0 6.541159 0.435444 5.970490 14 1 0 5.713175 -1.099048 5.677609 15 1 0 5.652867 0.190671 4.462778 16 1 0 4.316361 1.622262 6.012547 17 8 0 1.992010 0.495479 6.363581 18 1 0 1.227836 -0.043918 6.074426 19 1 0 3.129036 -1.169785 5.899192 20 1 0 3.531880 -0.695274 3.632845 21 1 0 3.361194 1.045737 3.829056 22 1 0 0.995707 0.955965 3.961181 23 7 0 0.755775 -1.055521 4.344535 24 1 0 1.163505 -1.961376 4.109260 25 1 0 -0.213080 -1.088001 4.031846 26 1 0 1.881156 -0.994731 1.775145 27 1 0 2.061341 0.752292 1.695039 28 1 0 -0.438065 1.018092 1.858842 29 1 0 -0.620084 -0.730687 1.878325 30 1 0 -1.000364 0.148584 -0.424295 31 1 0 0.611472 0.881803 -0.434860 32 1 0 0.441559 -0.879042 -0.407218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532387 0.000000 3 C 2.557381 1.534629 0.000000 4 C 3.951393 2.590648 1.540751 0.000000 5 C 5.091533 3.934392 2.541292 1.541029 0.000000 6 C 6.479687 5.181742 3.940068 2.594456 1.550134 7 C 7.641333 6.443823 5.106070 3.916981 2.576520 8 C 8.966419 7.672893 6.426544 5.089668 3.929072 9 H 9.798604 8.557483 7.268068 6.001842 4.746110 10 H 9.030287 7.648697 6.553641 5.107458 4.204648 11 H 9.262654 7.969932 6.716983 5.390526 4.265698 12 C 7.910474 6.916278 5.433940 4.566305 3.038671 13 H 8.869467 7.910474 6.428622 5.581661 4.053082 14 H 8.143381 7.155739 5.677960 4.825692 3.380994 15 H 7.206432 6.362388 4.844803 4.251485 2.732584 16 H 7.576018 6.413368 5.138288 4.022679 2.786962 17 O 6.701655 5.257974 4.329776 2.806878 2.451320 18 H 6.219573 4.726139 3.974167 2.445723 2.585687 19 H 6.803903 5.525098 4.307100 3.037158 2.164514 20 H 5.129094 4.178388 2.680296 2.170858 1.099679 21 H 5.198286 4.181483 2.811906 2.144019 1.098396 22 H 4.202198 2.781770 2.153302 1.097599 2.141377 23 N 4.569332 3.144535 2.545940 1.480691 2.471409 24 H 4.741686 3.501000 2.783849 2.066369 2.707403 25 H 4.221675 2.792640 2.735898 2.067228 3.365660 26 H 2.797440 2.167270 1.101428 2.165406 2.807477 27 H 2.761438 2.156864 1.099863 2.157708 2.685928 28 H 2.163160 1.099427 2.161948 2.804273 4.184936 29 H 2.155981 1.099307 2.170126 2.848884 4.297249 30 H 1.095836 2.185200 3.511296 4.767965 6.032743 31 H 1.096673 2.181755 2.824934 4.257338 5.198029 32 H 1.096911 2.183310 2.824139 4.279309 5.278770 6 7 8 9 10 6 C 0.000000 7 C 1.538492 0.000000 8 C 2.531770 1.535353 0.000000 9 H 3.489296 2.180636 1.096682 0.000000 10 H 2.747360 2.177989 1.092290 1.779561 0.000000 11 H 2.824311 2.181939 1.098505 1.771191 1.772022 12 C 2.550061 1.536215 2.526891 2.771964 3.482450 13 H 3.500139 2.176673 2.728842 2.519234 3.743658 14 H 2.808354 2.184975 2.824208 3.185017 3.818787 15 H 2.846304 2.202581 3.496203 3.761679 4.346055 16 H 2.129822 1.100788 2.149035 2.490238 2.497559 17 O 1.423518 2.394792 2.844412 3.827981 2.475183 18 H 1.907873 3.212597 3.674544 4.711575 3.300383 19 H 1.104962 2.148781 2.754366 3.770444 3.071151 20 H 2.175692 2.998255 4.353774 5.118708 4.833985 21 H 2.183450 2.653967 4.130930 4.761608 4.426116 22 H 2.903140 4.095393 5.175573 6.046578 5.004328 23 N 2.858289 4.388144 5.237179 6.275249 5.146456 24 H 3.112025 4.596220 5.442111 6.477831 5.509499 25 H 3.825106 5.348062 6.155446 7.199706 5.962895 26 H 4.183699 5.333242 6.652557 7.497501 6.913424 27 H 4.197064 5.095874 6.528107 7.247734 6.720151 28 H 5.315998 6.522325 7.696557 8.553596 7.547102 29 H 5.349641 6.749881 7.848963 8.810752 7.770483 30 H 7.349823 8.565564 9.839070 10.697902 9.821745 31 H 6.666047 7.662391 9.063846 9.808199 9.171000 32 H 6.682476 7.846524 9.182960 10.022711 9.346457 11 12 13 14 15 11 H 0.000000 12 C 2.784749 0.000000 13 H 3.063887 1.096092 0.000000 14 H 2.636083 1.098378 1.768050 0.000000 15 H 3.819497 1.095412 1.766967 1.772802 0.000000 16 H 3.072032 2.154622 2.521910 3.077142 2.497496 17 O 3.274581 3.772601 4.566495 4.106110 4.136162 18 H 3.907610 4.442926 5.335915 4.624827 4.715225 19 H 2.594233 2.786828 3.771529 2.594586 3.206844 20 H 4.498149 2.921971 3.974779 3.016975 2.443823 21 H 4.687201 3.037843 3.882058 3.680906 2.526759 22 H 5.642000 4.998059 5.921174 5.424362 4.746200 23 N 5.294863 5.133714 6.191718 5.133691 5.054551 24 H 5.324748 5.086098 6.174794 4.889051 4.991057 25 H 6.225501 6.137452 7.190199 6.150540 6.019139 26 H 6.793827 5.408302 6.431325 5.470327 4.780623 27 H 6.945640 5.306233 6.200697 5.711761 4.568902 28 H 8.109566 7.178303 8.121250 7.543409 6.675670 29 H 8.027245 7.285984 8.330011 7.394621 6.846767 30 H 10.138275 8.925273 9.891923 9.157588 8.255346 31 H 9.456323 7.858556 8.740077 8.204476 7.062591 32 H 9.373677 7.944643 8.922340 8.053785 7.212411 16 17 18 19 20 16 H 0.000000 17 O 2.606812 0.000000 18 H 3.509840 0.979042 0.000000 19 H 3.036135 2.069200 2.216494 0.000000 20 H 3.413117 3.353507 3.419679 2.350270 0.000000 21 H 2.452011 2.932792 3.283329 3.041036 1.760327 22 H 3.959646 2.641248 2.349352 3.581311 3.044104 23 N 4.757159 2.830270 2.058812 2.839433 2.888431 24 H 5.138625 3.435771 2.746391 2.773767 2.727487 25 H 5.637778 3.578662 2.708963 3.829282 3.786576 26 H 5.543866 4.825636 4.451370 4.312263 2.503121 27 H 4.948014 4.676115 4.528544 4.744392 2.830729 28 H 6.342149 5.145004 4.655560 5.816824 4.673668 29 H 6.855411 5.333296 4.636133 5.515077 4.507594 30 H 8.477749 7.426299 6.872795 7.666585 6.141150 31 H 7.472854 6.947945 6.603611 7.118101 5.249970 32 H 7.904682 7.080744 6.582353 6.861331 5.089790 21 22 23 24 25 21 H 0.000000 22 H 2.370874 0.000000 23 N 3.386622 2.061700 0.000000 24 H 3.735114 2.925913 1.020867 0.000000 25 H 4.167660 2.375701 1.018582 1.632103 0.000000 26 H 3.251549 3.060718 2.805698 2.626312 3.080133 27 H 2.515901 2.512461 3.463022 3.741466 3.744374 28 H 4.279822 2.545465 3.450188 4.062836 3.034500 29 H 4.776150 3.129516 2.842657 3.110122 2.220581 30 H 6.157846 4.885547 5.222608 5.448613 4.691072 31 H 5.076300 4.413425 5.159134 5.388639 4.950906 32 H 5.493182 4.770455 4.765399 4.700130 4.491937 26 27 28 29 30 26 H 0.000000 27 H 1.758117 0.000000 28 H 3.072011 2.518831 0.000000 29 H 2.517254 3.069668 1.758334 0.000000 30 H 3.801035 3.772277 2.506978 2.493951 0.000000 31 H 3.165060 2.579799 2.526098 3.076959 1.770801 32 H 2.616970 3.115193 3.083486 2.524441 1.770720 31 32 31 H 0.000000 32 H 1.769240 0.000000 Stoichiometry C9H21NO Framework group C1[X(C9H21NO)] Deg. of freedom 90 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 4.844892 0.742708 -0.193269 2 6 0 3.622347 -0.179056 -0.256082 3 6 0 2.302907 0.556009 0.015655 4 6 0 1.041068 -0.321943 -0.088638 5 6 0 -0.238259 0.531663 0.008570 6 6 0 -1.541777 -0.294363 0.154982 7 6 0 -2.789576 0.455443 -0.342759 8 6 0 -4.046714 -0.413155 -0.192924 9 1 0 -4.923322 0.095276 -0.612171 10 1 0 -3.919688 -1.371564 -0.701269 11 1 0 -4.256053 -0.616435 0.866118 12 6 0 -2.973834 1.804843 0.367964 13 1 0 -3.883804 2.302946 0.014035 14 1 0 -3.076658 1.666935 1.452788 15 1 0 -2.135986 2.488939 0.194904 16 1 0 -2.631262 0.645298 -1.415431 17 8 0 -1.452632 -1.518902 -0.565409 18 1 0 -0.735074 -2.003163 -0.108106 19 1 0 -1.689204 -0.513945 1.227824 20 1 0 -0.152143 1.225086 0.857711 21 1 0 -0.289341 1.152966 -0.895779 22 1 0 1.038184 -0.803194 -1.075103 23 7 0 0.975257 -1.434081 0.886689 24 1 0 0.960044 -1.064255 1.838092 25 1 0 1.810629 -2.012832 0.818059 26 1 0 2.337156 1.015497 1.016076 27 1 0 2.207660 1.388149 -0.697207 28 1 0 3.573658 -0.655837 -1.245550 29 1 0 3.752582 -0.993427 0.470770 30 1 0 5.771804 0.191675 -0.388337 31 1 0 4.771524 1.546500 -0.935716 32 1 0 4.937229 1.212270 0.793747 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4730064 0.4042253 0.3678284 Standard basis: 6-31G(d) (6D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 207 symmetry adapted basis functions of A symmetry. 207 basis functions, 392 primitive gaussians, 207 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 670.4217541164 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.12D-03 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-13362/385177/Gau-23276.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000029 0.000012 -0.000057 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -485.582218108 A.U. after 6 cycles NFock= 6 Conv=0.87D-08 -V/T= 2.0098 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 -0.000002080 -0.000000303 -0.000000901 2 6 0.000007987 0.000000067 -0.000005587 3 6 0.000000437 0.000003268 -0.000020121 4 6 -0.000030578 -0.000021683 0.000030153 5 6 0.000014270 -0.000001577 -0.000003854 6 6 -0.000020729 -0.000001169 0.000003196 7 6 0.000010362 -0.000002591 0.000014252 8 6 -0.000000008 0.000007118 0.000004510 9 1 0.000000120 -0.000003237 -0.000000853 10 1 -0.000007828 0.000000568 -0.000002486 11 1 -0.000000744 -0.000007630 0.000002019 12 6 -0.000002735 0.000000837 -0.000003418 13 1 0.000000020 -0.000002194 0.000007086 14 1 -0.000003842 -0.000006153 0.000004889 15 1 -0.000002959 -0.000003107 -0.000002709 16 1 0.000000905 0.000002310 -0.000002946 17 8 0.000022555 0.000021239 0.000008157 18 1 -0.000024531 -0.000013797 -0.000012077 19 1 -0.000000142 -0.000006891 0.000002749 20 1 0.000000957 -0.000003827 -0.000003446 21 1 0.000000776 0.000002204 -0.000003017 22 1 0.000008026 0.000003979 0.000000764 23 7 0.000009082 0.000019828 -0.000020910 24 1 -0.000000539 0.000005805 0.000005741 25 1 0.000002118 0.000001742 -0.000001495 26 1 -0.000000439 -0.000000156 0.000000340 27 1 0.000006654 0.000003099 0.000000109 28 1 0.000002505 0.000003749 -0.000000522 29 1 -0.000002014 -0.000003041 0.000004731 30 1 0.000000629 0.000001910 -0.000002138 31 1 0.000007381 0.000002772 -0.000001092 32 1 0.000004384 -0.000003141 -0.000001126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030578 RMS 0.000008874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030275 RMS 0.000004755 Search for a local minimum. Step number 12 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 10 11 12 DE= -2.53D-07 DEPred=-1.96D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 5.47D-03 DXMaxT set to 2.12D-01 ITU= 0 0 1 1 1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00205 0.00243 0.00265 0.00270 0.00287 Eigenvalues --- 0.00304 0.00481 0.00758 0.00940 0.02348 Eigenvalues --- 0.03307 0.03337 0.03383 0.03432 0.04051 Eigenvalues --- 0.04231 0.04364 0.04652 0.04721 0.04746 Eigenvalues --- 0.04819 0.04879 0.05068 0.05257 0.05412 Eigenvalues --- 0.05419 0.05460 0.05471 0.05496 0.05652 Eigenvalues --- 0.06292 0.07918 0.08367 0.08613 0.08709 Eigenvalues --- 0.12234 0.12506 0.12800 0.15236 0.15815 Eigenvalues --- 0.15945 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16005 0.16008 0.16023 0.16181 0.16405 Eigenvalues --- 0.16952 0.17756 0.18274 0.18841 0.20599 Eigenvalues --- 0.21794 0.22587 0.23007 0.26476 0.27265 Eigenvalues --- 0.28242 0.28594 0.28764 0.28906 0.28975 Eigenvalues --- 0.30401 0.31745 0.31817 0.31853 0.31919 Eigenvalues --- 0.31973 0.32033 0.32043 0.32070 0.32106 Eigenvalues --- 0.32122 0.32133 0.32144 0.32167 0.32180 Eigenvalues --- 0.32232 0.32281 0.32490 0.33472 0.35257 Eigenvalues --- 0.42188 0.44346 0.44396 0.47350 0.55479 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-7.99632894D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.87519 0.04406 0.05227 0.01890 0.00958 Iteration 1 RMS(Cart)= 0.00045438 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89579 0.00000 0.00000 0.00000 0.00000 2.89579 R2 2.07083 0.00000 0.00000 0.00000 0.00001 2.07084 R3 2.07241 0.00000 0.00001 0.00000 0.00001 2.07242 R4 2.07286 0.00000 0.00001 0.00000 0.00001 2.07287 R5 2.90003 0.00000 -0.00001 0.00000 -0.00001 2.90002 R6 2.07762 0.00000 0.00001 0.00000 0.00000 2.07762 R7 2.07739 0.00001 0.00001 0.00001 0.00002 2.07741 R8 2.91160 0.00001 0.00000 0.00007 0.00006 2.91166 R9 2.08140 0.00000 0.00000 -0.00001 -0.00001 2.08139 R10 2.07844 0.00000 0.00001 -0.00001 0.00001 2.07845 R11 2.91212 0.00000 0.00002 0.00000 0.00002 2.91214 R12 2.07416 0.00000 0.00000 0.00000 0.00000 2.07416 R13 2.79810 -0.00003 0.00002 -0.00011 -0.00009 2.79801 R14 2.92933 0.00001 -0.00002 0.00005 0.00003 2.92936 R15 2.07809 0.00000 0.00001 0.00000 0.00001 2.07810 R16 2.07567 0.00000 0.00001 0.00000 0.00001 2.07568 R17 2.90733 0.00001 0.00000 0.00004 0.00004 2.90737 R18 2.69006 0.00000 0.00004 -0.00005 -0.00001 2.69005 R19 2.08808 0.00001 0.00000 0.00003 0.00002 2.08810 R20 2.90140 0.00000 0.00000 -0.00002 -0.00001 2.90138 R21 2.90303 0.00000 0.00000 -0.00001 -0.00001 2.90301 R22 2.08019 0.00000 0.00001 0.00000 0.00001 2.08020 R23 2.07243 0.00000 0.00000 -0.00001 0.00000 2.07243 R24 2.06413 0.00000 0.00000 0.00001 0.00001 2.06414 R25 2.07587 0.00001 0.00001 0.00001 0.00002 2.07590 R26 2.07131 0.00000 0.00001 0.00000 0.00001 2.07132 R27 2.07563 0.00000 0.00001 0.00000 0.00001 2.07564 R28 2.07003 0.00000 0.00000 0.00001 0.00001 2.07004 R29 1.85012 0.00003 0.00002 0.00003 0.00005 1.85017 R30 1.92916 0.00000 0.00000 -0.00001 -0.00001 1.92915 R31 1.92484 0.00000 0.00000 -0.00001 -0.00001 1.92483 A1 1.94449 0.00000 0.00000 0.00001 0.00001 1.94449 A2 1.93880 0.00000 0.00000 -0.00002 -0.00002 1.93878 A3 1.94071 0.00000 0.00000 -0.00001 -0.00001 1.94070 A4 1.88034 0.00000 0.00000 0.00001 0.00002 1.88036 A5 1.87992 0.00000 0.00000 0.00001 0.00001 1.87994 A6 1.87659 0.00000 0.00000 0.00000 0.00000 1.87659 A7 1.97203 0.00000 0.00001 0.00002 0.00003 1.97206 A8 1.91036 0.00000 -0.00001 0.00003 0.00002 1.91039 A9 1.90074 0.00000 0.00000 0.00001 0.00001 1.90075 A10 1.90604 0.00000 0.00000 -0.00001 -0.00001 1.90603 A11 1.91730 0.00000 -0.00001 -0.00003 -0.00004 1.91727 A12 1.85360 0.00000 0.00000 -0.00001 -0.00001 1.85359 A13 2.00338 -0.00001 0.00000 -0.00007 -0.00007 2.00331 A14 1.91125 0.00000 0.00000 -0.00004 -0.00003 1.91122 A15 1.89873 0.00001 0.00001 0.00008 0.00009 1.89881 A16 1.90145 0.00000 -0.00001 0.00000 -0.00001 1.90144 A17 1.89265 0.00000 0.00001 0.00000 0.00001 1.89266 A18 1.85018 0.00000 -0.00001 0.00003 0.00002 1.85020 A19 1.93905 0.00000 0.00000 0.00001 0.00001 1.93906 A20 1.88897 0.00000 0.00003 -0.00004 -0.00001 1.88896 A21 2.00402 0.00000 -0.00001 0.00002 0.00001 2.00403 A22 1.87275 0.00000 -0.00001 -0.00003 -0.00004 1.87271 A23 1.91516 0.00000 -0.00001 0.00001 0.00000 1.91516 A24 1.83647 0.00000 -0.00001 0.00004 0.00003 1.83650 A25 1.99203 -0.00002 -0.00003 -0.00005 -0.00008 1.99195 A26 1.91026 0.00000 -0.00001 0.00001 0.00000 1.91026 A27 1.87548 0.00000 0.00000 0.00000 0.00000 1.87548 A28 1.90597 0.00001 0.00001 0.00003 0.00005 1.90602 A29 1.91779 0.00001 0.00002 0.00001 0.00003 1.91782 A30 1.85743 0.00000 0.00001 0.00001 0.00001 1.85744 A31 1.97334 0.00000 0.00002 -0.00001 0.00001 1.97335 A32 1.93685 0.00000 -0.00003 0.00002 -0.00001 1.93684 A33 1.88578 0.00000 0.00000 0.00001 0.00001 1.88578 A34 1.88211 0.00000 0.00000 -0.00001 -0.00002 1.88209 A35 1.87838 0.00000 0.00002 -0.00004 -0.00002 1.87836 A36 1.90579 0.00000 -0.00002 0.00005 0.00003 1.90582 A37 1.93563 0.00000 0.00000 -0.00001 -0.00001 1.93562 A38 1.95595 0.00000 0.00001 -0.00001 -0.00001 1.95594 A39 1.85738 0.00000 -0.00001 0.00000 -0.00001 1.85737 A40 1.93219 0.00000 0.00001 0.00000 0.00001 1.93220 A41 1.88644 0.00000 0.00000 0.00002 0.00003 1.88647 A42 1.89292 0.00000 0.00000 -0.00001 -0.00001 1.89290 A43 1.93360 0.00000 0.00000 0.00000 0.00000 1.93360 A44 1.93452 -0.00001 -0.00003 0.00000 -0.00003 1.93449 A45 1.93351 0.00000 -0.00001 -0.00001 -0.00002 1.93349 A46 1.89845 0.00001 0.00001 0.00004 0.00005 1.89851 A47 1.87761 0.00000 -0.00001 0.00001 0.00000 1.87761 A48 1.88438 0.00000 0.00003 -0.00003 0.00000 1.88438 A49 1.92769 0.00000 0.00000 -0.00002 -0.00002 1.92766 A50 1.93679 0.00000 0.00000 -0.00002 -0.00002 1.93677 A51 1.96463 0.00000 0.00000 0.00000 -0.00001 1.96462 A52 1.87366 0.00000 0.00000 0.00001 0.00000 1.87366 A53 1.87567 0.00000 0.00001 0.00003 0.00004 1.87572 A54 1.88184 0.00000 0.00001 0.00000 0.00001 1.88185 A55 1.80802 0.00000 -0.00003 0.00003 0.00000 1.80802 A56 1.92031 0.00000 0.00000 0.00003 0.00003 1.92034 A57 1.92403 0.00000 -0.00002 0.00004 0.00002 1.92405 A58 1.85548 0.00000 -0.00001 0.00004 0.00003 1.85551 D1 3.13908 0.00000 -0.00001 0.00002 0.00001 3.13908 D2 -1.01601 0.00000 -0.00001 0.00003 0.00003 -1.01599 D3 1.00349 0.00000 -0.00001 0.00004 0.00003 1.00352 D4 -1.04754 0.00000 -0.00001 0.00003 0.00001 -1.04753 D5 1.08055 0.00000 -0.00001 0.00004 0.00003 1.08059 D6 3.10005 0.00000 -0.00001 0.00005 0.00004 3.10009 D7 1.04175 0.00000 -0.00002 0.00001 -0.00001 1.04174 D8 -3.11334 0.00000 -0.00001 0.00002 0.00001 -3.11333 D9 -1.09384 0.00000 -0.00002 0.00003 0.00001 -1.09383 D10 3.10396 0.00000 0.00003 0.00025 0.00029 3.10425 D11 -1.03448 0.00000 0.00002 0.00018 0.00020 -1.03428 D12 0.98030 0.00000 0.00001 0.00024 0.00025 0.98055 D13 0.97344 0.00000 0.00003 0.00022 0.00025 0.97368 D14 3.11818 0.00000 0.00002 0.00014 0.00016 3.11834 D15 -1.15022 0.00000 0.00001 0.00020 0.00021 -1.15001 D16 -1.05293 0.00000 0.00004 0.00025 0.00029 -1.05264 D17 1.09182 0.00000 0.00003 0.00017 0.00020 1.09202 D18 3.10660 0.00000 0.00002 0.00023 0.00025 3.10686 D19 -3.00688 -0.00001 -0.00006 -0.00056 -0.00062 -3.00749 D20 -0.95506 0.00000 -0.00005 -0.00062 -0.00067 -0.95573 D21 1.09026 0.00000 -0.00004 -0.00059 -0.00063 1.08963 D22 1.12631 0.00000 -0.00005 -0.00047 -0.00052 1.12579 D23 -3.10506 0.00000 -0.00004 -0.00053 -0.00056 -3.10563 D24 -1.05974 0.00000 -0.00003 -0.00050 -0.00053 -1.06027 D25 -0.87992 0.00000 -0.00004 -0.00051 -0.00054 -0.88046 D26 1.17190 0.00000 -0.00002 -0.00057 -0.00059 1.17131 D27 -3.06596 0.00000 -0.00002 -0.00054 -0.00055 -3.06652 D28 -2.96889 0.00000 0.00009 -0.00001 0.00008 -2.96882 D29 -0.82709 0.00000 0.00009 0.00000 0.00008 -0.82701 D30 1.18307 0.00000 0.00009 0.00001 0.00010 1.18316 D31 1.25263 0.00000 0.00006 0.00005 0.00011 1.25274 D32 -2.88875 0.00000 0.00005 0.00006 0.00011 -2.88864 D33 -0.87859 0.00000 0.00005 0.00008 0.00013 -0.87846 D34 -0.73390 0.00000 0.00007 0.00002 0.00010 -0.73381 D35 1.40790 0.00000 0.00007 0.00004 0.00010 1.40800 D36 -2.86513 0.00000 0.00007 0.00005 0.00011 -2.86501 D37 1.08114 0.00000 -0.00016 0.00044 0.00027 1.08141 D38 -0.95976 0.00000 -0.00014 0.00035 0.00021 -0.95956 D39 -1.11733 0.00000 -0.00015 0.00040 0.00026 -1.11707 D40 3.12496 0.00000 -0.00013 0.00032 0.00019 3.12514 D41 -3.12710 0.00000 -0.00013 0.00042 0.00029 -3.12681 D42 1.11519 0.00000 -0.00011 0.00033 0.00022 1.11541 D43 -2.71011 0.00000 -0.00013 -0.00002 -0.00014 -2.71026 D44 -0.59275 0.00000 -0.00014 -0.00003 -0.00016 -0.59291 D45 1.49612 0.00000 -0.00017 0.00004 -0.00013 1.49599 D46 1.42893 0.00000 -0.00011 -0.00001 -0.00012 1.42881 D47 -2.73689 0.00000 -0.00012 -0.00003 -0.00014 -2.73703 D48 -0.64802 0.00000 -0.00015 0.00004 -0.00011 -0.64813 D49 -0.60227 0.00000 -0.00014 -0.00004 -0.00018 -0.60246 D50 1.51509 0.00000 -0.00015 -0.00006 -0.00020 1.51489 D51 -2.67923 0.00000 -0.00018 0.00001 -0.00017 -2.67940 D52 3.12809 0.00000 0.00005 0.00015 0.00020 3.12828 D53 -0.98600 0.00000 0.00007 0.00013 0.00020 -0.98580 D54 1.08044 0.00000 0.00006 0.00012 0.00017 1.08062 D55 0.98009 0.00000 0.00007 0.00014 0.00021 0.98030 D56 -3.13399 0.00000 0.00009 0.00013 0.00022 -3.13378 D57 -1.06755 0.00000 0.00008 0.00011 0.00019 -1.06736 D58 -1.07387 0.00000 0.00008 0.00012 0.00020 -1.07367 D59 1.09523 0.00000 0.00010 0.00011 0.00020 1.09543 D60 -3.12152 0.00000 0.00009 0.00009 0.00018 -3.12134 D61 1.12328 0.00000 0.00011 -0.00010 0.00002 1.12330 D62 -2.98978 0.00000 0.00012 -0.00011 0.00002 -2.98977 D63 -0.95359 0.00000 0.00014 -0.00014 0.00000 -0.95359 D64 -3.07264 0.00000 0.00013 0.00007 0.00021 -3.07243 D65 -0.96337 0.00000 0.00014 0.00012 0.00025 -0.96311 D66 1.12813 0.00000 0.00015 0.00007 0.00022 1.12835 D67 1.02799 0.00000 0.00012 0.00009 0.00022 1.02820 D68 3.13726 0.00000 0.00012 0.00014 0.00026 3.13752 D69 -1.05443 0.00000 0.00014 0.00009 0.00023 -1.05420 D70 -1.04286 0.00000 0.00012 0.00009 0.00021 -1.04265 D71 1.06642 0.00000 0.00012 0.00013 0.00025 1.06667 D72 -3.12527 0.00000 0.00013 0.00009 0.00022 -3.12505 D73 -3.11418 0.00000 0.00005 -0.00005 0.00000 -3.11418 D74 -1.03841 0.00000 0.00004 -0.00007 -0.00002 -1.03843 D75 1.07246 0.00000 0.00005 -0.00008 -0.00003 1.07243 D76 -0.94317 0.00000 0.00006 -0.00007 -0.00001 -0.94318 D77 1.13261 0.00000 0.00005 -0.00008 -0.00003 1.13258 D78 -3.03971 0.00000 0.00005 -0.00009 -0.00004 -3.03975 D79 1.12374 0.00000 0.00007 -0.00004 0.00003 1.12377 D80 -3.08366 0.00000 0.00006 -0.00006 0.00000 -3.08366 D81 -0.97280 0.00000 0.00006 -0.00007 -0.00001 -0.97281 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002101 0.001800 NO RMS Displacement 0.000454 0.001200 YES Predicted change in Energy=-1.646391D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015866 0.056402 -0.025098 2 6 0 0.019757 0.082213 1.507064 3 6 0 1.427154 -0.046660 2.105145 4 6 0 1.484489 0.026464 3.643124 5 6 0 2.941532 0.080526 4.142022 6 6 0 3.092973 -0.088106 5.675511 7 6 0 4.382443 0.544449 6.227024 8 6 0 4.472762 0.365494 7.749227 9 1 0 5.356259 0.877251 8.149535 10 1 0 3.582599 0.764288 8.240842 11 1 0 4.557560 -0.697676 8.012318 12 6 0 5.638261 -0.012112 5.539203 13 1 0 6.541179 0.435119 5.970654 14 1 0 5.712991 -1.099202 5.677394 15 1 0 5.652856 0.190811 4.462845 16 1 0 4.316558 1.622212 6.012942 17 8 0 1.992036 0.495859 6.363493 18 1 0 1.227750 -0.043375 6.074234 19 1 0 3.128770 -1.169634 5.899087 20 1 0 3.531970 -0.694920 3.632738 21 1 0 3.361354 1.046094 3.829116 22 1 0 0.995928 0.956475 3.961099 23 7 0 0.755813 -1.054973 4.344427 24 1 0 1.163609 -1.960848 4.109371 25 1 0 -0.212993 -1.087513 4.031606 26 1 0 1.881688 -0.994050 1.775012 27 1 0 2.061079 0.753070 1.694926 28 1 0 -0.438431 1.017698 1.858742 29 1 0 -0.619670 -0.731160 1.878622 30 1 0 -1.000659 0.147473 -0.424157 31 1 0 0.610882 0.881373 -0.435073 32 1 0 0.441717 -0.879546 -0.407038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532385 0.000000 3 C 2.557400 1.534625 0.000000 4 C 3.951406 2.590617 1.540784 0.000000 5 C 5.091660 3.934435 2.541336 1.541038 0.000000 6 C 6.479693 5.181661 3.940074 2.594406 1.550148 7 C 7.641611 6.443966 5.106175 3.917012 2.576563 8 C 8.966582 7.672946 6.426606 5.089676 3.929096 9 H 9.798889 8.557614 7.268159 6.001848 4.746139 10 H 9.030418 7.648714 6.553652 5.107392 4.204619 11 H 9.262596 7.969831 6.716990 5.390547 4.265716 12 C 7.910593 6.916258 5.433910 4.566227 3.038592 13 H 8.869734 7.910570 6.428648 5.581623 4.053034 14 H 8.143161 7.155438 5.677781 4.825516 3.380844 15 H 7.206619 6.362408 4.844760 4.251381 2.732465 16 H 7.576651 6.413815 5.138547 4.022818 2.787083 17 O 6.701676 5.257935 4.329774 2.806838 2.451321 18 H 6.219363 4.725893 3.974097 2.445627 2.585700 19 H 6.803625 5.524757 4.307037 3.037051 2.164540 20 H 5.129059 4.178285 2.680304 2.170871 1.099683 21 H 5.198726 4.181777 2.811995 2.144030 1.098400 22 H 4.202430 2.782001 2.153324 1.097598 2.141354 23 N 4.568964 3.144137 2.545934 1.480642 2.471375 24 H 4.741355 3.500642 2.783971 2.066339 2.707265 25 H 4.221110 2.792086 2.735820 2.067197 3.365640 26 H 2.797345 2.167239 1.101425 2.165424 2.807263 27 H 2.761653 2.156928 1.099867 2.157751 2.686223 28 H 2.163175 1.099429 2.161939 2.804316 4.185190 29 H 2.155994 1.099317 2.170102 2.848674 4.296972 30 H 1.095839 2.185206 3.511315 4.767953 6.032856 31 H 1.096677 2.181739 2.824934 4.257435 5.198374 32 H 1.096917 2.183304 2.824154 4.279257 5.278708 6 7 8 9 10 6 C 0.000000 7 C 1.538514 0.000000 8 C 2.531772 1.535345 0.000000 9 H 3.489294 2.180625 1.096681 0.000000 10 H 2.747222 2.177968 1.092297 1.779598 0.000000 11 H 2.824404 2.181929 1.098517 1.771198 1.772036 12 C 2.550069 1.536209 2.526892 2.772061 3.482441 13 H 3.500143 2.176654 2.728831 2.519333 3.743702 14 H 2.808347 2.184957 2.824180 3.185138 3.818695 15 H 2.846288 2.202575 3.496204 3.761762 4.346044 16 H 2.129838 1.100793 2.149052 2.490176 2.497653 17 O 1.423515 2.394793 2.844514 3.827977 2.475154 18 H 1.907888 3.212626 3.674626 4.711583 3.300276 19 H 1.104975 2.148794 2.754260 3.770406 3.070803 20 H 2.175744 2.998275 4.353740 5.118711 4.833888 21 H 2.183487 2.654097 4.131067 4.761741 4.426250 22 H 2.903095 4.095445 5.175669 6.046633 5.004399 23 N 2.858134 4.388025 5.236993 6.275065 5.146112 24 H 3.111655 4.595852 5.441591 6.477348 5.508804 25 H 3.825002 5.348007 6.155342 7.199597 5.962662 26 H 4.183520 5.333026 6.652314 7.497263 6.913162 27 H 4.197313 5.096289 6.528475 7.248145 6.720428 28 H 5.316140 6.522782 7.696948 8.554077 7.547457 29 H 5.349168 6.749585 7.848535 8.810395 7.770023 30 H 7.349780 8.565838 9.839211 10.698186 9.821859 31 H 6.666326 7.663010 9.064382 9.808879 9.171494 32 H 6.682285 7.846518 9.182816 10.022674 9.346291 11 12 13 14 15 11 H 0.000000 12 C 2.784638 0.000000 13 H 3.063717 1.096096 0.000000 14 H 2.635927 1.098383 1.768060 0.000000 15 H 3.819403 1.095416 1.767001 1.772816 0.000000 16 H 3.072046 2.154610 2.521888 3.077127 2.497479 17 O 3.274915 3.772592 4.566478 4.106149 4.136075 18 H 3.907929 4.442955 5.335936 4.624893 4.715186 19 H 2.594211 2.786919 3.771589 2.594668 3.206962 20 H 4.498062 2.921865 3.974692 3.016772 2.443717 21 H 4.687304 3.037846 3.882108 3.680845 2.526678 22 H 5.642147 4.997983 5.921143 5.424220 4.746048 23 N 5.294749 5.133552 6.191563 5.133456 5.054407 24 H 5.324237 5.085716 6.174406 4.888558 4.990783 25 H 6.225449 6.137305 7.190073 6.150287 6.018991 26 H 6.793535 5.407882 6.430925 5.469783 4.780173 27 H 6.945971 5.306619 6.201148 5.712042 4.569286 28 H 8.109805 7.178614 8.121710 7.543432 6.675992 29 H 8.026646 7.285505 8.329627 7.393829 6.846372 30 H 10.138155 8.925379 9.892202 9.157304 8.255539 31 H 9.456642 7.859061 8.740761 8.204660 7.063142 32 H 9.373302 7.944451 8.922260 8.053253 7.212308 16 17 18 19 20 16 H 0.000000 17 O 2.606715 0.000000 18 H 3.509797 0.979069 0.000000 19 H 3.036150 2.069228 2.216532 0.000000 20 H 3.413217 3.353561 3.419773 2.350374 0.000000 21 H 2.452228 2.932722 3.283256 3.041106 1.760342 22 H 3.959780 2.641192 2.349210 3.581223 3.044082 23 N 4.757118 2.830186 2.058710 2.839197 2.888458 24 H 5.138384 3.435514 2.746179 2.773258 2.727432 25 H 5.637830 3.578674 2.708928 3.829048 3.786551 26 H 5.543778 4.825574 4.451374 4.312081 2.502810 27 H 4.948520 4.676156 4.528477 4.744652 2.831132 28 H 6.342929 5.145121 4.655364 5.816677 4.673779 29 H 6.855458 5.332977 4.635641 5.514272 4.507144 30 H 8.478437 7.426290 6.872505 7.666183 6.141071 31 H 7.473806 6.948144 6.603542 7.118144 5.250194 32 H 7.905019 7.080629 6.582091 6.860876 5.089552 21 22 23 24 25 21 H 0.000000 22 H 2.370800 0.000000 23 N 3.386573 2.061679 0.000000 24 H 3.735014 2.925897 1.020861 0.000000 25 H 4.167642 2.375783 1.018577 1.632113 0.000000 26 H 3.251299 3.060735 2.805923 2.626703 3.080364 27 H 2.516216 2.512262 3.463033 3.741704 3.744225 28 H 4.280368 2.545788 3.449756 4.062462 3.033822 29 H 4.776150 3.129692 2.842006 3.109414 2.219845 30 H 6.158328 4.885827 5.222113 5.448114 4.690355 31 H 5.076961 4.413641 5.158882 5.388478 4.950404 32 H 5.493393 4.770612 4.765066 4.699818 4.491487 26 27 28 29 30 26 H 0.000000 27 H 1.758131 0.000000 28 H 3.071985 2.518812 0.000000 29 H 2.517267 3.069706 1.758336 0.000000 30 H 3.800966 3.772466 2.506994 2.493981 0.000000 31 H 3.164906 2.580006 2.526109 3.076964 1.770817 32 H 2.616862 3.115449 3.083497 2.524441 1.770737 31 32 31 H 0.000000 32 H 1.769248 0.000000 Stoichiometry C9H21NO Framework group C1[X(C9H21NO)] Deg. of freedom 90 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 4.845022 0.742414 -0.192792 2 6 0 3.622346 -0.179164 -0.255731 3 6 0 2.302901 0.556202 0.015147 4 6 0 1.041041 -0.321800 -0.088952 5 6 0 -0.238308 0.531796 0.008197 6 6 0 -1.541733 -0.294351 0.154908 7 6 0 -2.789722 0.455287 -0.342679 8 6 0 -4.046763 -0.413340 -0.192280 9 1 0 -4.923473 0.094853 -0.611598 10 1 0 -3.919701 -1.371966 -0.700221 11 1 0 -4.255911 -0.616176 0.866896 12 6 0 -2.973833 1.804847 0.367763 13 1 0 -3.883930 2.302810 0.013953 14 1 0 -3.076368 1.667174 1.452649 15 1 0 -2.136040 2.488921 0.194320 16 1 0 -2.631693 0.644904 -1.415441 17 8 0 -1.452594 -1.518923 -0.565420 18 1 0 -0.734895 -2.003101 -0.108192 19 1 0 -1.688967 -0.513851 1.227807 20 1 0 -0.152129 1.225410 0.857183 21 1 0 -0.289503 1.152893 -0.896292 22 1 0 1.038093 -0.803153 -1.075366 23 7 0 0.975295 -1.433772 0.886495 24 1 0 0.959868 -1.063837 1.837845 25 1 0 1.810745 -2.012424 0.818049 26 1 0 2.336909 1.016252 1.015313 27 1 0 2.207870 1.387931 -0.698229 28 1 0 3.573979 -0.656376 -1.245011 29 1 0 3.752119 -0.993255 0.471533 30 1 0 5.771927 0.191146 -0.387253 31 1 0 4.772070 1.545913 -0.935604 32 1 0 4.937016 1.212373 0.794073 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4734008 0.4042211 0.3678243 Standard basis: 6-31G(d) (6D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 207 symmetry adapted basis functions of A symmetry. 207 basis functions, 392 primitive gaussians, 207 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 670.4252013157 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.12D-03 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-13362/385177/Gau-23276.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000067 0.000000 -0.000001 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -485.582218090 A.U. after 6 cycles NFock= 6 Conv=0.39D-08 -V/T= 2.0098 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 0.000002318 0.000002072 -0.000000820 2 6 0.000005867 0.000003665 -0.000002635 3 6 -0.000003093 -0.000004448 -0.000003634 4 6 -0.000012984 -0.000003460 0.000005647 5 6 0.000005981 -0.000000766 0.000000170 6 6 -0.000004406 0.000002622 0.000001816 7 6 0.000000087 -0.000003372 0.000000585 8 6 -0.000004163 0.000000175 0.000004491 9 1 -0.000001636 -0.000002139 0.000002239 10 1 -0.000001333 0.000002108 -0.000001023 11 1 -0.000001488 -0.000001223 0.000001262 12 6 -0.000001384 -0.000002541 -0.000000008 13 1 -0.000000169 -0.000003907 0.000002799 14 1 -0.000001929 -0.000003643 0.000002845 15 1 0.000000087 -0.000002961 0.000002272 16 1 -0.000000984 -0.000000736 -0.000000456 17 8 0.000006043 0.000007311 0.000002252 18 1 -0.000005658 -0.000003631 -0.000003816 19 1 -0.000002710 0.000000176 0.000000144 20 1 0.000000004 -0.000002479 0.000002024 21 1 0.000001532 -0.000001052 0.000000109 22 1 0.000002941 0.000003603 -0.000001129 23 7 0.000000946 0.000007280 -0.000009739 24 1 -0.000001166 0.000001685 0.000003411 25 1 0.000000931 0.000000175 0.000000917 26 1 0.000001052 -0.000002109 0.000000038 27 1 0.000003061 0.000000551 0.000000524 28 1 0.000001254 0.000003511 -0.000002936 29 1 0.000000874 0.000001553 -0.000002509 30 1 0.000003749 0.000001734 -0.000001514 31 1 0.000004156 0.000000301 -0.000002613 32 1 0.000002221 -0.000000058 -0.000000713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012984 RMS 0.000003218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007521 RMS 0.000001640 Search for a local minimum. Step number 13 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 10 11 12 13 DE= 1.86D-08 DEPred=-1.65D-08 R=-1.13D+00 Trust test=-1.13D+00 RLast= 2.26D-03 DXMaxT set to 1.06D-01 ITU= -1 0 0 1 1 1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00206 0.00241 0.00269 0.00282 0.00304 Eigenvalues --- 0.00369 0.00481 0.00718 0.00833 0.02318 Eigenvalues --- 0.03326 0.03379 0.03431 0.03511 0.03995 Eigenvalues --- 0.04215 0.04331 0.04654 0.04716 0.04776 Eigenvalues --- 0.04823 0.04898 0.05075 0.05265 0.05419 Eigenvalues --- 0.05430 0.05464 0.05476 0.05492 0.05621 Eigenvalues --- 0.06290 0.07920 0.08407 0.08575 0.08740 Eigenvalues --- 0.12225 0.12492 0.12790 0.15239 0.15537 Eigenvalues --- 0.15972 0.15999 0.16000 0.16001 0.16002 Eigenvalues --- 0.16009 0.16017 0.16078 0.16148 0.16656 Eigenvalues --- 0.16961 0.17744 0.18398 0.18855 0.20645 Eigenvalues --- 0.21870 0.22638 0.23606 0.26414 0.26881 Eigenvalues --- 0.27820 0.28622 0.28842 0.28900 0.28968 Eigenvalues --- 0.30272 0.31761 0.31812 0.31855 0.31943 Eigenvalues --- 0.31974 0.32040 0.32070 0.32075 0.32100 Eigenvalues --- 0.32129 0.32132 0.32148 0.32163 0.32179 Eigenvalues --- 0.32235 0.32265 0.32485 0.33280 0.34821 Eigenvalues --- 0.42176 0.44352 0.44437 0.47565 0.54086 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.29355495D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.89572 0.21144 -0.04827 -0.06240 0.00350 Iteration 1 RMS(Cart)= 0.00018809 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89579 0.00000 0.00000 0.00000 0.00000 2.89578 R2 2.07084 0.00000 0.00000 0.00000 0.00000 2.07084 R3 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 R4 2.07287 0.00000 0.00000 0.00000 0.00000 2.07287 R5 2.90002 0.00000 0.00001 -0.00002 -0.00001 2.90001 R6 2.07762 0.00000 0.00000 0.00000 0.00000 2.07762 R7 2.07741 0.00000 0.00000 0.00001 0.00001 2.07741 R8 2.91166 0.00000 0.00001 0.00001 0.00002 2.91168 R9 2.08139 0.00000 0.00000 0.00000 0.00000 2.08139 R10 2.07845 0.00000 -0.00001 0.00001 0.00000 2.07845 R11 2.91214 0.00001 0.00000 0.00002 0.00002 2.91216 R12 2.07416 0.00000 0.00000 0.00000 0.00000 2.07416 R13 2.79801 -0.00001 -0.00001 -0.00003 -0.00004 2.79797 R14 2.92936 0.00000 0.00000 0.00000 0.00001 2.92936 R15 2.07810 0.00000 0.00000 0.00000 0.00000 2.07810 R16 2.07568 0.00000 0.00000 0.00000 0.00000 2.07568 R17 2.90737 0.00000 0.00001 0.00000 0.00001 2.90738 R18 2.69005 0.00000 -0.00001 0.00000 -0.00002 2.69004 R19 2.08810 0.00000 0.00000 0.00000 0.00001 2.08811 R20 2.90138 0.00000 0.00000 0.00001 0.00000 2.90139 R21 2.90301 0.00000 0.00000 0.00000 0.00000 2.90302 R22 2.08020 0.00000 0.00000 0.00000 0.00000 2.08020 R23 2.07243 0.00000 0.00000 0.00000 0.00000 2.07243 R24 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R25 2.07590 0.00000 0.00000 0.00001 0.00001 2.07590 R26 2.07132 0.00000 0.00000 0.00000 0.00000 2.07132 R27 2.07564 0.00000 0.00000 0.00000 0.00000 2.07565 R28 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R29 1.85017 0.00001 -0.00001 0.00002 0.00002 1.85019 R30 1.92915 0.00000 0.00000 0.00000 0.00000 1.92914 R31 1.92483 0.00000 0.00000 -0.00001 -0.00001 1.92483 A1 1.94449 0.00000 0.00000 -0.00001 -0.00001 1.94449 A2 1.93878 0.00000 0.00000 0.00001 0.00000 1.93878 A3 1.94070 0.00000 0.00000 0.00000 0.00000 1.94070 A4 1.88036 0.00000 0.00000 0.00000 0.00000 1.88036 A5 1.87994 0.00000 0.00000 0.00000 0.00000 1.87994 A6 1.87659 0.00000 0.00000 0.00000 0.00000 1.87659 A7 1.97206 0.00000 0.00000 0.00000 0.00000 1.97206 A8 1.91039 0.00000 0.00000 -0.00001 -0.00001 1.91038 A9 1.90075 0.00000 -0.00001 0.00001 0.00000 1.90076 A10 1.90603 0.00000 0.00000 0.00000 0.00001 1.90604 A11 1.91727 0.00000 0.00000 -0.00001 -0.00001 1.91726 A12 1.85359 0.00000 0.00000 0.00000 0.00000 1.85359 A13 2.00331 0.00001 0.00000 0.00000 0.00000 2.00331 A14 1.91122 0.00000 0.00000 0.00001 0.00002 1.91123 A15 1.89881 0.00000 0.00000 0.00000 -0.00001 1.89880 A16 1.90144 0.00000 0.00001 0.00000 0.00001 1.90146 A17 1.89266 0.00000 -0.00002 -0.00001 -0.00003 1.89263 A18 1.85020 0.00000 0.00000 0.00001 0.00001 1.85021 A19 1.93906 0.00000 0.00000 -0.00003 -0.00003 1.93904 A20 1.88896 0.00000 -0.00001 0.00001 -0.00001 1.88895 A21 2.00403 0.00000 0.00000 0.00002 0.00002 2.00405 A22 1.87271 0.00000 -0.00001 0.00000 -0.00001 1.87269 A23 1.91516 0.00000 0.00001 -0.00003 -0.00002 1.91514 A24 1.83650 0.00000 0.00000 0.00004 0.00004 1.83655 A25 1.99195 0.00000 0.00000 -0.00002 -0.00001 1.99194 A26 1.91026 0.00000 0.00000 0.00000 0.00001 1.91027 A27 1.87548 0.00000 0.00000 0.00000 0.00000 1.87548 A28 1.90602 0.00000 0.00000 0.00000 0.00000 1.90602 A29 1.91782 0.00000 -0.00001 0.00002 0.00000 1.91782 A30 1.85744 0.00000 0.00000 0.00001 0.00001 1.85744 A31 1.97335 0.00000 0.00000 -0.00001 -0.00001 1.97335 A32 1.93684 0.00000 -0.00001 0.00001 0.00001 1.93684 A33 1.88578 0.00000 0.00000 0.00000 0.00000 1.88578 A34 1.88209 0.00000 0.00001 0.00000 0.00000 1.88209 A35 1.87836 0.00000 0.00000 0.00000 -0.00001 1.87835 A36 1.90582 0.00000 0.00000 0.00001 0.00001 1.90583 A37 1.93562 0.00000 0.00000 0.00000 0.00000 1.93562 A38 1.95594 0.00000 0.00000 0.00000 0.00000 1.95594 A39 1.85737 0.00000 0.00001 -0.00003 -0.00002 1.85735 A40 1.93220 0.00000 -0.00001 0.00002 0.00001 1.93221 A41 1.88647 0.00000 0.00000 0.00001 0.00000 1.88647 A42 1.89290 0.00000 0.00000 0.00000 0.00000 1.89290 A43 1.93360 0.00000 0.00000 0.00001 0.00001 1.93360 A44 1.93449 0.00000 0.00001 -0.00002 -0.00001 1.93448 A45 1.93349 0.00000 0.00000 -0.00001 -0.00001 1.93348 A46 1.89851 0.00000 0.00000 0.00001 0.00001 1.89851 A47 1.87761 0.00000 0.00001 -0.00001 -0.00001 1.87760 A48 1.88438 0.00000 -0.00001 0.00003 0.00001 1.88439 A49 1.92766 0.00000 0.00000 -0.00001 0.00000 1.92766 A50 1.93677 0.00000 0.00000 0.00000 0.00000 1.93677 A51 1.96462 0.00000 0.00000 0.00000 0.00000 1.96462 A52 1.87366 0.00000 0.00000 0.00000 0.00000 1.87366 A53 1.87572 0.00000 0.00000 0.00000 0.00001 1.87572 A54 1.88185 0.00000 0.00000 0.00000 0.00000 1.88185 A55 1.80802 0.00000 0.00002 -0.00004 -0.00002 1.80800 A56 1.92034 0.00000 0.00001 0.00002 0.00002 1.92036 A57 1.92405 0.00001 0.00001 0.00004 0.00004 1.92410 A58 1.85551 0.00000 0.00000 0.00001 0.00002 1.85553 D1 3.13908 0.00000 0.00000 0.00000 -0.00001 3.13908 D2 -1.01599 0.00000 0.00000 0.00000 0.00000 -1.01599 D3 1.00352 0.00000 0.00000 0.00000 0.00000 1.00352 D4 -1.04753 0.00000 0.00000 0.00000 -0.00001 -1.04754 D5 1.08059 0.00000 0.00000 0.00000 0.00000 1.08059 D6 3.10009 0.00000 0.00000 0.00000 0.00000 3.10009 D7 1.04174 0.00000 -0.00001 0.00000 0.00000 1.04174 D8 -3.11333 0.00000 0.00000 0.00000 0.00000 -3.11333 D9 -1.09383 0.00000 0.00000 0.00000 0.00000 -1.09382 D10 3.10425 0.00000 -0.00004 -0.00008 -0.00012 3.10412 D11 -1.03428 0.00000 -0.00002 -0.00007 -0.00009 -1.03437 D12 0.98055 0.00000 -0.00002 -0.00006 -0.00007 0.98048 D13 0.97368 0.00000 -0.00005 -0.00007 -0.00012 0.97357 D14 3.11834 0.00000 -0.00002 -0.00006 -0.00009 3.11826 D15 -1.15001 0.00000 -0.00002 -0.00005 -0.00007 -1.15008 D16 -1.05264 0.00000 -0.00005 -0.00007 -0.00012 -1.05276 D17 1.09202 0.00000 -0.00003 -0.00006 -0.00009 1.09193 D18 3.10686 0.00000 -0.00002 -0.00005 -0.00007 3.10678 D19 -3.00749 0.00000 0.00017 0.00006 0.00023 -3.00726 D20 -0.95573 0.00000 0.00015 0.00005 0.00020 -0.95553 D21 1.08963 0.00000 0.00015 0.00011 0.00026 1.08989 D22 1.12579 0.00000 0.00015 0.00005 0.00020 1.12599 D23 -3.10563 0.00000 0.00013 0.00003 0.00016 -3.10546 D24 -1.06027 0.00000 0.00013 0.00010 0.00022 -1.06004 D25 -0.88046 0.00000 0.00015 0.00005 0.00020 -0.88026 D26 1.17131 0.00000 0.00013 0.00003 0.00016 1.17147 D27 -3.06652 0.00000 0.00013 0.00009 0.00022 -3.06629 D28 -2.96882 0.00000 -0.00008 -0.00003 -0.00011 -2.96892 D29 -0.82701 0.00000 -0.00007 -0.00004 -0.00011 -0.82712 D30 1.18316 0.00000 -0.00007 -0.00003 -0.00010 1.18306 D31 1.25274 0.00000 -0.00006 -0.00002 -0.00007 1.25267 D32 -2.88864 0.00000 -0.00005 -0.00003 -0.00008 -2.88871 D33 -0.87846 0.00000 -0.00004 -0.00002 -0.00007 -0.87853 D34 -0.73381 0.00000 -0.00006 -0.00005 -0.00011 -0.73392 D35 1.40800 0.00000 -0.00005 -0.00006 -0.00011 1.40789 D36 -2.86501 0.00000 -0.00005 -0.00005 -0.00010 -2.86511 D37 1.08141 0.00000 0.00005 0.00015 0.00019 1.08160 D38 -0.95956 0.00000 0.00004 0.00010 0.00013 -0.95942 D39 -1.11707 0.00000 0.00003 0.00019 0.00022 -1.11685 D40 3.12514 0.00000 0.00002 0.00014 0.00016 3.12531 D41 -3.12681 0.00000 0.00003 0.00019 0.00022 -3.12659 D42 1.11541 0.00000 0.00002 0.00014 0.00016 1.11557 D43 -2.71026 0.00000 0.00008 -0.00003 0.00005 -2.71021 D44 -0.59291 0.00000 0.00008 -0.00003 0.00005 -0.59286 D45 1.49599 0.00000 0.00008 -0.00002 0.00006 1.49605 D46 1.42881 0.00000 0.00007 -0.00002 0.00005 1.42886 D47 -2.73703 0.00000 0.00007 -0.00002 0.00005 -2.73698 D48 -0.64813 0.00000 0.00007 -0.00001 0.00006 -0.64807 D49 -0.60246 0.00000 0.00007 -0.00003 0.00004 -0.60242 D50 1.51489 0.00000 0.00008 -0.00004 0.00004 1.51493 D51 -2.67940 0.00000 0.00008 -0.00002 0.00005 -2.67934 D52 3.12828 0.00000 0.00000 0.00000 0.00000 3.12828 D53 -0.98580 0.00000 -0.00001 0.00003 0.00001 -0.98578 D54 1.08062 0.00000 0.00000 0.00000 0.00000 1.08062 D55 0.98030 0.00000 0.00000 -0.00001 -0.00001 0.98029 D56 -3.13378 0.00000 -0.00001 0.00002 0.00001 -3.13377 D57 -1.06736 0.00000 0.00000 0.00000 0.00000 -1.06737 D58 -1.07367 0.00000 0.00000 -0.00002 -0.00002 -1.07369 D59 1.09543 0.00000 -0.00001 0.00001 0.00000 1.09543 D60 -3.12134 0.00000 0.00000 -0.00001 -0.00001 -3.12135 D61 1.12330 0.00000 -0.00003 0.00002 -0.00001 1.12329 D62 -2.98977 0.00000 -0.00003 0.00002 -0.00001 -2.98978 D63 -0.95359 0.00000 -0.00003 0.00002 -0.00001 -0.95360 D64 -3.07243 0.00000 -0.00001 0.00004 0.00003 -3.07241 D65 -0.96311 0.00000 -0.00001 0.00004 0.00003 -0.96308 D66 1.12835 0.00000 -0.00002 0.00005 0.00003 1.12839 D67 1.02820 0.00000 -0.00001 0.00002 0.00001 1.02822 D68 3.13752 0.00000 0.00000 0.00002 0.00002 3.13754 D69 -1.05420 0.00000 -0.00002 0.00004 0.00002 -1.05418 D70 -1.04265 0.00000 0.00000 0.00001 0.00001 -1.04264 D71 1.06667 0.00000 0.00000 0.00001 0.00001 1.06668 D72 -3.12505 0.00000 -0.00001 0.00002 0.00002 -3.12504 D73 -3.11418 0.00000 -0.00002 0.00007 0.00005 -3.11414 D74 -1.03843 0.00000 -0.00002 0.00006 0.00004 -1.03839 D75 1.07243 0.00000 -0.00002 0.00006 0.00004 1.07247 D76 -0.94318 0.00000 -0.00003 0.00008 0.00006 -0.94312 D77 1.13258 0.00000 -0.00002 0.00007 0.00005 1.13263 D78 -3.03975 0.00000 -0.00003 0.00008 0.00005 -3.03970 D79 1.12377 0.00000 -0.00004 0.00010 0.00007 1.12384 D80 -3.08366 0.00000 -0.00003 0.00009 0.00006 -3.08360 D81 -0.97281 0.00000 -0.00003 0.00010 0.00006 -0.97274 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000912 0.001800 YES RMS Displacement 0.000188 0.001200 YES Predicted change in Energy=-3.439081D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5324 -DE/DX = 0.0 ! ! R2 R(1,30) 1.0958 -DE/DX = 0.0 ! ! R3 R(1,31) 1.0967 -DE/DX = 0.0 ! ! R4 R(1,32) 1.0969 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5346 -DE/DX = 0.0 ! ! R6 R(2,28) 1.0994 -DE/DX = 0.0 ! ! R7 R(2,29) 1.0993 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5408 -DE/DX = 0.0 ! ! R9 R(3,26) 1.1014 -DE/DX = 0.0 ! ! R10 R(3,27) 1.0999 -DE/DX = 0.0 ! ! R11 R(4,5) 1.541 -DE/DX = 0.0 ! ! R12 R(4,22) 1.0976 -DE/DX = 0.0 ! ! R13 R(4,23) 1.4806 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5501 -DE/DX = 0.0 ! ! R15 R(5,20) 1.0997 -DE/DX = 0.0 ! ! R16 R(5,21) 1.0984 -DE/DX = 0.0 ! ! R17 R(6,7) 1.5385 -DE/DX = 0.0 ! ! R18 R(6,17) 1.4235 -DE/DX = 0.0 ! ! R19 R(6,19) 1.105 -DE/DX = 0.0 ! ! R20 R(7,8) 1.5353 -DE/DX = 0.0 ! ! R21 R(7,12) 1.5362 -DE/DX = 0.0 ! ! R22 R(7,16) 1.1008 -DE/DX = 0.0 ! ! R23 R(8,9) 1.0967 -DE/DX = 0.0 ! ! R24 R(8,10) 1.0923 -DE/DX = 0.0 ! ! R25 R(8,11) 1.0985 -DE/DX = 0.0 ! ! R26 R(12,13) 1.0961 -DE/DX = 0.0 ! ! R27 R(12,14) 1.0984 -DE/DX = 0.0 ! ! R28 R(12,15) 1.0954 -DE/DX = 0.0 ! ! R29 R(17,18) 0.9791 -DE/DX = 0.0 ! ! R30 R(23,24) 1.0209 -DE/DX = 0.0 ! ! R31 R(23,25) 1.0186 -DE/DX = 0.0 ! ! A1 A(2,1,30) 111.4113 -DE/DX = 0.0 ! ! A2 A(2,1,31) 111.0837 -DE/DX = 0.0 ! ! A3 A(2,1,32) 111.1942 -DE/DX = 0.0 ! ! A4 A(30,1,31) 107.7367 -DE/DX = 0.0 ! ! A5 A(30,1,32) 107.7124 -DE/DX = 0.0 ! ! A6 A(31,1,32) 107.5208 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.9907 -DE/DX = 0.0 ! ! A8 A(1,2,28) 109.457 -DE/DX = 0.0 ! ! A9 A(1,2,29) 108.9051 -DE/DX = 0.0 ! ! A10 A(3,2,28) 109.2076 -DE/DX = 0.0 ! ! A11 A(3,2,29) 109.8513 -DE/DX = 0.0 ! ! A12 A(28,2,29) 106.2028 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.7813 -DE/DX = 0.0 ! ! A14 A(2,3,26) 109.5047 -DE/DX = 0.0 ! ! A15 A(2,3,27) 108.7939 -DE/DX = 0.0 ! ! A16 A(4,3,26) 108.9445 -DE/DX = 0.0 ! ! A17 A(4,3,27) 108.4415 -DE/DX = 0.0 ! ! A18 A(26,3,27) 106.0087 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.1002 -DE/DX = 0.0 ! ! A20 A(3,4,22) 108.2294 -DE/DX = 0.0 ! ! A21 A(3,4,23) 114.8226 -DE/DX = 0.0 ! ! A22 A(5,4,22) 107.2981 -DE/DX = 0.0 ! ! A23 A(5,4,23) 109.7304 -DE/DX = 0.0 ! ! A24 A(22,4,23) 105.2239 -DE/DX = 0.0 ! ! A25 A(4,5,6) 114.1304 -DE/DX = 0.0 ! ! A26 A(4,5,20) 109.4499 -DE/DX = 0.0 ! ! A27 A(4,5,21) 107.4572 -DE/DX = 0.0 ! ! A28 A(6,5,20) 109.2068 -DE/DX = 0.0 ! ! A29 A(6,5,21) 109.8831 -DE/DX = 0.0 ! ! A30 A(20,5,21) 106.4233 -DE/DX = 0.0 ! ! A31 A(5,6,7) 113.0648 -DE/DX = 0.0 ! ! A32 A(5,6,17) 110.9726 -DE/DX = 0.0 ! ! A33 A(5,6,19) 108.0473 -DE/DX = 0.0 ! ! A34 A(7,6,17) 107.8358 -DE/DX = 0.0 ! ! A35 A(7,6,19) 107.6221 -DE/DX = 0.0 ! ! A36 A(17,6,19) 109.1953 -DE/DX = 0.0 ! ! A37 A(6,7,8) 110.9029 -DE/DX = 0.0 ! ! A38 A(6,7,12) 112.0672 -DE/DX = 0.0 ! ! A39 A(6,7,16) 106.4194 -DE/DX = 0.0 ! ! A40 A(8,7,12) 110.707 -DE/DX = 0.0 ! ! A41 A(8,7,16) 108.0866 -DE/DX = 0.0 ! ! A42 A(12,7,16) 108.4554 -DE/DX = 0.0 ! ! A43 A(7,8,9) 110.787 -DE/DX = 0.0 ! ! A44 A(7,8,10) 110.838 -DE/DX = 0.0 ! ! A45 A(7,8,11) 110.7808 -DE/DX = 0.0 ! ! A46 A(9,8,10) 108.7764 -DE/DX = 0.0 ! ! A47 A(9,8,11) 107.5789 -DE/DX = 0.0 ! ! A48 A(10,8,11) 107.9668 -DE/DX = 0.0 ! ! A49 A(7,12,13) 110.4469 -DE/DX = 0.0 ! ! A50 A(7,12,14) 110.9686 -DE/DX = 0.0 ! ! A51 A(7,12,15) 112.5647 -DE/DX = 0.0 ! ! A52 A(13,12,14) 107.353 -DE/DX = 0.0 ! ! A53 A(13,12,15) 107.4706 -DE/DX = 0.0 ! ! A54 A(14,12,15) 107.822 -DE/DX = 0.0 ! ! A55 A(6,17,18) 103.592 -DE/DX = 0.0 ! ! A56 A(4,23,24) 110.0273 -DE/DX = 0.0 ! ! A57 A(4,23,25) 110.2401 -DE/DX = 0.0 ! ! A58 A(24,23,25) 106.3128 -DE/DX = 0.0 ! ! D1 D(30,1,2,3) 179.8562 -DE/DX = 0.0 ! ! D2 D(30,1,2,28) -58.2117 -DE/DX = 0.0 ! ! D3 D(30,1,2,29) 57.4973 -DE/DX = 0.0 ! ! D4 D(31,1,2,3) -60.0191 -DE/DX = 0.0 ! ! D5 D(31,1,2,28) 61.913 -DE/DX = 0.0 ! ! D6 D(31,1,2,29) 177.6221 -DE/DX = 0.0 ! ! D7 D(32,1,2,3) 59.6873 -DE/DX = 0.0 ! ! D8 D(32,1,2,28) -178.3806 -DE/DX = 0.0 ! ! D9 D(32,1,2,29) -62.6716 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 177.8602 -DE/DX = 0.0 ! ! D11 D(1,2,3,26) -59.2601 -DE/DX = 0.0 ! ! D12 D(1,2,3,27) 56.1816 -DE/DX = 0.0 ! ! D13 D(28,2,3,4) 55.788 -DE/DX = 0.0 ! ! D14 D(28,2,3,26) 178.6678 -DE/DX = 0.0 ! ! D15 D(28,2,3,27) -65.8906 -DE/DX = 0.0 ! ! D16 D(29,2,3,4) -60.3116 -DE/DX = 0.0 ! ! D17 D(29,2,3,26) 62.5681 -DE/DX = 0.0 ! ! D18 D(29,2,3,27) 178.0097 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -172.3167 -DE/DX = 0.0 ! ! D20 D(2,3,4,22) -54.7591 -DE/DX = 0.0 ! ! D21 D(2,3,4,23) 62.4313 -DE/DX = 0.0 ! ! D22 D(26,3,4,5) 64.5031 -DE/DX = 0.0 ! ! D23 D(26,3,4,22) -177.9393 -DE/DX = 0.0 ! ! D24 D(26,3,4,23) -60.7489 -DE/DX = 0.0 ! ! D25 D(27,3,4,5) -50.4465 -DE/DX = 0.0 ! ! D26 D(27,3,4,22) 67.1112 -DE/DX = 0.0 ! ! D27 D(27,3,4,23) -175.6985 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -170.1006 -DE/DX = 0.0 ! ! D29 D(3,4,5,20) -47.384 -DE/DX = 0.0 ! ! D30 D(3,4,5,21) 67.7902 -DE/DX = 0.0 ! ! D31 D(22,4,5,6) 71.7768 -DE/DX = 0.0 ! ! D32 D(22,4,5,20) -165.5066 -DE/DX = 0.0 ! ! D33 D(22,4,5,21) -50.3323 -DE/DX = 0.0 ! ! D34 D(23,4,5,6) -42.0441 -DE/DX = 0.0 ! ! D35 D(23,4,5,20) 80.6725 -DE/DX = 0.0 ! ! D36 D(23,4,5,21) -164.1532 -DE/DX = 0.0 ! ! D37 D(3,4,23,24) 61.9603 -DE/DX = 0.0 ! ! D38 D(3,4,23,25) -54.9785 -DE/DX = 0.0 ! ! D39 D(5,4,23,24) -64.0036 -DE/DX = 0.0 ! ! D40 D(5,4,23,25) 179.0576 -DE/DX = 0.0 ! ! D41 D(22,4,23,24) -179.1531 -DE/DX = 0.0 ! ! D42 D(22,4,23,25) 63.9081 -DE/DX = 0.0 ! ! D43 D(4,5,6,7) -155.2863 -DE/DX = 0.0 ! ! D44 D(4,5,6,17) -33.9715 -DE/DX = 0.0 ! ! D45 D(4,5,6,19) 85.7137 -DE/DX = 0.0 ! ! D46 D(20,5,6,7) 81.8647 -DE/DX = 0.0 ! ! D47 D(20,5,6,17) -156.8205 -DE/DX = 0.0 ! ! D48 D(20,5,6,19) -37.1354 -DE/DX = 0.0 ! ! D49 D(21,5,6,7) -34.5182 -DE/DX = 0.0 ! ! D50 D(21,5,6,17) 86.7966 -DE/DX = 0.0 ! ! D51 D(21,5,6,19) -153.5182 -DE/DX = 0.0 ! ! D52 D(5,6,7,8) 179.2374 -DE/DX = 0.0 ! ! D53 D(5,6,7,12) -56.4821 -DE/DX = 0.0 ! ! D54 D(5,6,7,16) 61.9148 -DE/DX = 0.0 ! ! D55 D(17,6,7,8) 56.1672 -DE/DX = 0.0 ! ! D56 D(17,6,7,12) -179.5522 -DE/DX = 0.0 ! ! D57 D(17,6,7,16) -61.1554 -DE/DX = 0.0 ! ! D58 D(19,6,7,8) -61.517 -DE/DX = 0.0 ! ! D59 D(19,6,7,12) 62.7635 -DE/DX = 0.0 ! ! D60 D(19,6,7,16) -178.8396 -DE/DX = 0.0 ! ! D61 D(5,6,17,18) 64.3603 -DE/DX = 0.0 ! ! D62 D(7,6,17,18) -171.301 -DE/DX = 0.0 ! ! D63 D(19,6,17,18) -54.6367 -DE/DX = 0.0 ! ! D64 D(6,7,8,9) -176.0374 -DE/DX = 0.0 ! ! D65 D(6,7,8,10) -55.1823 -DE/DX = 0.0 ! ! D66 D(6,7,8,11) 64.6498 -DE/DX = 0.0 ! ! D67 D(12,7,8,9) 58.9117 -DE/DX = 0.0 ! ! D68 D(12,7,8,10) 179.7668 -DE/DX = 0.0 ! ! D69 D(12,7,8,11) -60.4011 -DE/DX = 0.0 ! ! D70 D(16,7,8,9) -59.7394 -DE/DX = 0.0 ! ! D71 D(16,7,8,10) 61.1157 -DE/DX = 0.0 ! ! D72 D(16,7,8,11) -179.0522 -DE/DX = 0.0 ! ! D73 D(6,7,12,13) -178.4295 -DE/DX = 0.0 ! ! D74 D(6,7,12,14) -59.4976 -DE/DX = 0.0 ! ! D75 D(6,7,12,15) 61.4455 -DE/DX = 0.0 ! ! D76 D(8,7,12,13) -54.04 -DE/DX = 0.0 ! ! D77 D(8,7,12,14) 64.8919 -DE/DX = 0.0 ! ! D78 D(8,7,12,15) -174.165 -DE/DX = 0.0 ! ! D79 D(16,7,12,13) 64.3872 -DE/DX = 0.0 ! ! D80 D(16,7,12,14) -176.6809 -DE/DX = 0.0 ! ! D81 D(16,7,12,15) -55.7378 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015866 0.056402 -0.025098 2 6 0 0.019757 0.082213 1.507064 3 6 0 1.427154 -0.046660 2.105145 4 6 0 1.484489 0.026464 3.643124 5 6 0 2.941532 0.080526 4.142022 6 6 0 3.092973 -0.088106 5.675511 7 6 0 4.382443 0.544449 6.227024 8 6 0 4.472762 0.365494 7.749227 9 1 0 5.356259 0.877251 8.149535 10 1 0 3.582599 0.764288 8.240842 11 1 0 4.557560 -0.697676 8.012318 12 6 0 5.638261 -0.012112 5.539203 13 1 0 6.541179 0.435119 5.970654 14 1 0 5.712991 -1.099202 5.677394 15 1 0 5.652856 0.190811 4.462845 16 1 0 4.316558 1.622212 6.012942 17 8 0 1.992036 0.495859 6.363493 18 1 0 1.227750 -0.043375 6.074234 19 1 0 3.128770 -1.169634 5.899087 20 1 0 3.531970 -0.694920 3.632738 21 1 0 3.361354 1.046094 3.829116 22 1 0 0.995928 0.956475 3.961099 23 7 0 0.755813 -1.054973 4.344427 24 1 0 1.163609 -1.960848 4.109371 25 1 0 -0.212993 -1.087513 4.031606 26 1 0 1.881688 -0.994050 1.775012 27 1 0 2.061079 0.753070 1.694926 28 1 0 -0.438431 1.017698 1.858742 29 1 0 -0.619670 -0.731160 1.878622 30 1 0 -1.000659 0.147473 -0.424157 31 1 0 0.610882 0.881373 -0.435073 32 1 0 0.441717 -0.879546 -0.407038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532385 0.000000 3 C 2.557400 1.534625 0.000000 4 C 3.951406 2.590617 1.540784 0.000000 5 C 5.091660 3.934435 2.541336 1.541038 0.000000 6 C 6.479693 5.181661 3.940074 2.594406 1.550148 7 C 7.641611 6.443966 5.106175 3.917012 2.576563 8 C 8.966582 7.672946 6.426606 5.089676 3.929096 9 H 9.798889 8.557614 7.268159 6.001848 4.746139 10 H 9.030418 7.648714 6.553652 5.107392 4.204619 11 H 9.262596 7.969831 6.716990 5.390547 4.265716 12 C 7.910593 6.916258 5.433910 4.566227 3.038592 13 H 8.869734 7.910570 6.428648 5.581623 4.053034 14 H 8.143161 7.155438 5.677781 4.825516 3.380844 15 H 7.206619 6.362408 4.844760 4.251381 2.732465 16 H 7.576651 6.413815 5.138547 4.022818 2.787083 17 O 6.701676 5.257935 4.329774 2.806838 2.451321 18 H 6.219363 4.725893 3.974097 2.445627 2.585700 19 H 6.803625 5.524757 4.307037 3.037051 2.164540 20 H 5.129059 4.178285 2.680304 2.170871 1.099683 21 H 5.198726 4.181777 2.811995 2.144030 1.098400 22 H 4.202430 2.782001 2.153324 1.097598 2.141354 23 N 4.568964 3.144137 2.545934 1.480642 2.471375 24 H 4.741355 3.500642 2.783971 2.066339 2.707265 25 H 4.221110 2.792086 2.735820 2.067197 3.365640 26 H 2.797345 2.167239 1.101425 2.165424 2.807263 27 H 2.761653 2.156928 1.099867 2.157751 2.686223 28 H 2.163175 1.099429 2.161939 2.804316 4.185190 29 H 2.155994 1.099317 2.170102 2.848674 4.296972 30 H 1.095839 2.185206 3.511315 4.767953 6.032856 31 H 1.096677 2.181739 2.824934 4.257435 5.198374 32 H 1.096917 2.183304 2.824154 4.279257 5.278708 6 7 8 9 10 6 C 0.000000 7 C 1.538514 0.000000 8 C 2.531772 1.535345 0.000000 9 H 3.489294 2.180625 1.096681 0.000000 10 H 2.747222 2.177968 1.092297 1.779598 0.000000 11 H 2.824404 2.181929 1.098517 1.771198 1.772036 12 C 2.550069 1.536209 2.526892 2.772061 3.482441 13 H 3.500143 2.176654 2.728831 2.519333 3.743702 14 H 2.808347 2.184957 2.824180 3.185138 3.818695 15 H 2.846288 2.202575 3.496204 3.761762 4.346044 16 H 2.129838 1.100793 2.149052 2.490176 2.497653 17 O 1.423515 2.394793 2.844514 3.827977 2.475154 18 H 1.907888 3.212626 3.674626 4.711583 3.300276 19 H 1.104975 2.148794 2.754260 3.770406 3.070803 20 H 2.175744 2.998275 4.353740 5.118711 4.833888 21 H 2.183487 2.654097 4.131067 4.761741 4.426250 22 H 2.903095 4.095445 5.175669 6.046633 5.004399 23 N 2.858134 4.388025 5.236993 6.275065 5.146112 24 H 3.111655 4.595852 5.441591 6.477348 5.508804 25 H 3.825002 5.348007 6.155342 7.199597 5.962662 26 H 4.183520 5.333026 6.652314 7.497263 6.913162 27 H 4.197313 5.096289 6.528475 7.248145 6.720428 28 H 5.316140 6.522782 7.696948 8.554077 7.547457 29 H 5.349168 6.749585 7.848535 8.810395 7.770023 30 H 7.349780 8.565838 9.839211 10.698186 9.821859 31 H 6.666326 7.663010 9.064382 9.808879 9.171494 32 H 6.682285 7.846518 9.182816 10.022674 9.346291 11 12 13 14 15 11 H 0.000000 12 C 2.784638 0.000000 13 H 3.063717 1.096096 0.000000 14 H 2.635927 1.098383 1.768060 0.000000 15 H 3.819403 1.095416 1.767001 1.772816 0.000000 16 H 3.072046 2.154610 2.521888 3.077127 2.497479 17 O 3.274915 3.772592 4.566478 4.106149 4.136075 18 H 3.907929 4.442955 5.335936 4.624893 4.715186 19 H 2.594211 2.786919 3.771589 2.594668 3.206962 20 H 4.498062 2.921865 3.974692 3.016772 2.443717 21 H 4.687304 3.037846 3.882108 3.680845 2.526678 22 H 5.642147 4.997983 5.921143 5.424220 4.746048 23 N 5.294749 5.133552 6.191563 5.133456 5.054407 24 H 5.324237 5.085716 6.174406 4.888558 4.990783 25 H 6.225449 6.137305 7.190073 6.150287 6.018991 26 H 6.793535 5.407882 6.430925 5.469783 4.780173 27 H 6.945971 5.306619 6.201148 5.712042 4.569286 28 H 8.109805 7.178614 8.121710 7.543432 6.675992 29 H 8.026646 7.285505 8.329627 7.393829 6.846372 30 H 10.138155 8.925379 9.892202 9.157304 8.255539 31 H 9.456642 7.859061 8.740761 8.204660 7.063142 32 H 9.373302 7.944451 8.922260 8.053253 7.212308 16 17 18 19 20 16 H 0.000000 17 O 2.606715 0.000000 18 H 3.509797 0.979069 0.000000 19 H 3.036150 2.069228 2.216532 0.000000 20 H 3.413217 3.353561 3.419773 2.350374 0.000000 21 H 2.452228 2.932722 3.283256 3.041106 1.760342 22 H 3.959780 2.641192 2.349210 3.581223 3.044082 23 N 4.757118 2.830186 2.058710 2.839197 2.888458 24 H 5.138384 3.435514 2.746179 2.773258 2.727432 25 H 5.637830 3.578674 2.708928 3.829048 3.786551 26 H 5.543778 4.825574 4.451374 4.312081 2.502810 27 H 4.948520 4.676156 4.528477 4.744652 2.831132 28 H 6.342929 5.145121 4.655364 5.816677 4.673779 29 H 6.855458 5.332977 4.635641 5.514272 4.507144 30 H 8.478437 7.426290 6.872505 7.666183 6.141071 31 H 7.473806 6.948144 6.603542 7.118144 5.250194 32 H 7.905019 7.080629 6.582091 6.860876 5.089552 21 22 23 24 25 21 H 0.000000 22 H 2.370800 0.000000 23 N 3.386573 2.061679 0.000000 24 H 3.735014 2.925897 1.020861 0.000000 25 H 4.167642 2.375783 1.018577 1.632113 0.000000 26 H 3.251299 3.060735 2.805923 2.626703 3.080364 27 H 2.516216 2.512262 3.463033 3.741704 3.744225 28 H 4.280368 2.545788 3.449756 4.062462 3.033822 29 H 4.776150 3.129692 2.842006 3.109414 2.219845 30 H 6.158328 4.885827 5.222113 5.448114 4.690355 31 H 5.076961 4.413641 5.158882 5.388478 4.950404 32 H 5.493393 4.770612 4.765066 4.699818 4.491487 26 27 28 29 30 26 H 0.000000 27 H 1.758131 0.000000 28 H 3.071985 2.518812 0.000000 29 H 2.517267 3.069706 1.758336 0.000000 30 H 3.800966 3.772466 2.506994 2.493981 0.000000 31 H 3.164906 2.580006 2.526109 3.076964 1.770817 32 H 2.616862 3.115449 3.083497 2.524441 1.770737 31 32 31 H 0.000000 32 H 1.769248 0.000000 Stoichiometry C9H21NO Framework group C1[X(C9H21NO)] Deg. of freedom 90 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 4.845022 0.742414 -0.192792 2 6 0 3.622346 -0.179164 -0.255731 3 6 0 2.302901 0.556202 0.015147 4 6 0 1.041041 -0.321800 -0.088952 5 6 0 -0.238308 0.531796 0.008197 6 6 0 -1.541733 -0.294351 0.154908 7 6 0 -2.789722 0.455287 -0.342679 8 6 0 -4.046763 -0.413340 -0.192280 9 1 0 -4.923473 0.094853 -0.611598 10 1 0 -3.919701 -1.371966 -0.700221 11 1 0 -4.255911 -0.616176 0.866896 12 6 0 -2.973833 1.804847 0.367763 13 1 0 -3.883930 2.302810 0.013953 14 1 0 -3.076368 1.667174 1.452649 15 1 0 -2.136040 2.488921 0.194320 16 1 0 -2.631693 0.644904 -1.415441 17 8 0 -1.452594 -1.518923 -0.565420 18 1 0 -0.734895 -2.003101 -0.108192 19 1 0 -1.688967 -0.513851 1.227807 20 1 0 -0.152129 1.225410 0.857183 21 1 0 -0.289503 1.152893 -0.896292 22 1 0 1.038093 -0.803153 -1.075366 23 7 0 0.975295 -1.433772 0.886495 24 1 0 0.959868 -1.063837 1.837845 25 1 0 1.810745 -2.012424 0.818049 26 1 0 2.336909 1.016252 1.015313 27 1 0 2.207870 1.387931 -0.698229 28 1 0 3.573979 -0.656376 -1.245011 29 1 0 3.752119 -0.993255 0.471533 30 1 0 5.771927 0.191146 -0.387253 31 1 0 4.772070 1.545913 -0.935604 32 1 0 4.937016 1.212373 0.794073 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4734008 0.4042211 0.3678243 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.11077 -14.32860 -10.21638 -10.21543 -10.18852 Alpha occ. eigenvalues -- -10.18327 -10.17943 -10.17504 -10.17450 -10.16648 Alpha occ. eigenvalues -- -10.15442 -0.99019 -0.89338 -0.79127 -0.78605 Alpha occ. eigenvalues -- -0.74346 -0.69265 -0.66815 -0.63698 -0.59103 Alpha occ. eigenvalues -- -0.57685 -0.54173 -0.50159 -0.48631 -0.47103 Alpha occ. eigenvalues -- -0.46095 -0.43263 -0.42819 -0.42264 -0.40727 Alpha occ. eigenvalues -- -0.40500 -0.37838 -0.37633 -0.36973 -0.36045 Alpha occ. eigenvalues -- -0.35433 -0.34514 -0.33986 -0.33328 -0.32547 Alpha occ. eigenvalues -- -0.31658 -0.31248 -0.29262 -0.25007 -0.23880 Alpha virt. eigenvalues -- 0.06204 0.09541 0.10345 0.10893 0.11189 Alpha virt. eigenvalues -- 0.12630 0.14423 0.14683 0.15185 0.15998 Alpha virt. eigenvalues -- 0.16765 0.16935 0.17296 0.18028 0.18465 Alpha virt. eigenvalues -- 0.18883 0.19597 0.20155 0.20583 0.21411 Alpha virt. eigenvalues -- 0.22026 0.22168 0.23597 0.24978 0.25211 Alpha virt. eigenvalues -- 0.26334 0.26734 0.27844 0.30782 0.32188 Alpha virt. eigenvalues -- 0.33534 0.50338 0.50891 0.52709 0.52956 Alpha virt. eigenvalues -- 0.53864 0.54616 0.55676 0.56140 0.58154 Alpha virt. eigenvalues -- 0.58461 0.61289 0.62017 0.65718 0.66566 Alpha virt. eigenvalues -- 0.67132 0.69366 0.70061 0.71525 0.73366 Alpha virt. eigenvalues -- 0.74461 0.74760 0.76462 0.79529 0.81973 Alpha virt. eigenvalues -- 0.83101 0.83364 0.84499 0.85573 0.86317 Alpha virt. eigenvalues -- 0.87798 0.88562 0.89168 0.89859 0.90405 Alpha virt. eigenvalues -- 0.90707 0.91574 0.92334 0.92490 0.93687 Alpha virt. eigenvalues -- 0.94108 0.95233 0.95685 0.96878 0.97266 Alpha virt. eigenvalues -- 0.97641 0.98370 1.00212 1.01103 1.03009 Alpha virt. eigenvalues -- 1.05038 1.09048 1.12866 1.14566 1.21209 Alpha virt. eigenvalues -- 1.21905 1.30600 1.33627 1.37302 1.38666 Alpha virt. eigenvalues -- 1.42047 1.44442 1.45441 1.47038 1.53490 Alpha virt. eigenvalues -- 1.53988 1.57199 1.61858 1.65009 1.66872 Alpha virt. eigenvalues -- 1.69786 1.71623 1.78052 1.78416 1.80477 Alpha virt. eigenvalues -- 1.81134 1.85831 1.87033 1.88968 1.92226 Alpha virt. eigenvalues -- 1.92837 1.94850 1.95538 1.96421 1.99745 Alpha virt. eigenvalues -- 2.01864 2.02550 2.03831 2.04074 2.06688 Alpha virt. eigenvalues -- 2.07067 2.10133 2.11957 2.14510 2.15776 Alpha virt. eigenvalues -- 2.21890 2.23494 2.25152 2.26713 2.28220 Alpha virt. eigenvalues -- 2.28761 2.32883 2.33336 2.37027 2.38144 Alpha virt. eigenvalues -- 2.43121 2.44052 2.47798 2.53176 2.53939 Alpha virt. eigenvalues -- 2.57637 2.58651 2.61746 2.63243 2.65254 Alpha virt. eigenvalues -- 2.71304 2.76907 2.81152 2.84052 2.89755 Alpha virt. eigenvalues -- 2.97884 3.84652 3.91472 4.14909 4.19704 Alpha virt. eigenvalues -- 4.28637 4.30468 4.33075 4.43007 4.47599 Alpha virt. eigenvalues -- 4.57127 4.68540 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.059310 0.371501 -0.041319 0.003159 -0.000102 0.000001 2 C 0.371501 4.980704 0.380661 -0.032255 0.003627 -0.000096 3 C -0.041319 0.380661 5.082696 0.363079 -0.046004 0.004375 4 C 0.003159 -0.032255 0.363079 4.864866 0.366669 -0.032238 5 C -0.000102 0.003627 -0.046004 0.366669 5.232499 0.321050 6 C 0.000001 -0.000096 0.004375 -0.032238 0.321050 4.736229 7 C 0.000000 0.000001 -0.000036 0.002924 -0.035356 0.398273 8 C 0.000000 0.000000 0.000001 -0.000110 0.005536 -0.041144 9 H 0.000000 0.000000 0.000000 0.000001 -0.000092 0.004671 10 H 0.000000 0.000000 0.000000 -0.000004 0.000339 -0.007102 11 H 0.000000 0.000000 0.000000 -0.000002 -0.000003 -0.005760 12 C 0.000000 0.000000 -0.000001 0.000344 -0.001970 -0.043137 13 H 0.000000 0.000000 0.000000 -0.000004 -0.000043 0.004597 14 H 0.000000 0.000000 0.000000 -0.000032 -0.001387 -0.005937 15 H 0.000000 0.000000 0.000005 0.000050 0.003727 -0.005192 16 H 0.000000 0.000000 -0.000006 -0.000164 -0.010993 -0.041766 17 O 0.000000 0.000001 0.000532 0.003517 -0.058993 0.255099 18 H 0.000000 0.000006 0.000579 -0.000105 -0.006056 -0.023073 19 H 0.000000 0.000000 0.000193 -0.003019 -0.071205 0.360381 20 H 0.000001 0.000118 -0.005548 -0.039860 0.340549 -0.023027 21 H 0.000001 -0.000069 -0.000945 -0.033063 0.356284 -0.030679 22 H 0.000053 -0.004866 -0.051098 0.375098 -0.040144 -0.005558 23 N 0.000232 -0.006540 -0.056493 0.299215 -0.056136 0.001663 24 H -0.000005 -0.000416 -0.003200 -0.037795 -0.004834 -0.001038 25 H -0.000181 0.003155 -0.003387 -0.035803 0.006229 0.000242 26 H -0.002787 -0.041974 0.358006 -0.033977 -0.005612 -0.000146 27 H -0.002861 -0.040442 0.356029 -0.034413 -0.001676 0.000073 28 H -0.037523 0.376964 -0.042442 -0.002442 0.000034 -0.000002 29 H -0.037161 0.364231 -0.041217 -0.005521 0.000083 0.000001 30 H 0.372614 -0.028282 0.004022 -0.000126 0.000001 0.000000 31 H 0.378876 -0.034839 -0.004521 0.000022 -0.000004 0.000000 32 H 0.377714 -0.034852 -0.004435 0.000069 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 3 C -0.000036 0.000001 0.000000 0.000000 0.000000 -0.000001 4 C 0.002924 -0.000110 0.000001 -0.000004 -0.000002 0.000344 5 C -0.035356 0.005536 -0.000092 0.000339 -0.000003 -0.001970 6 C 0.398273 -0.041144 0.004671 -0.007102 -0.005760 -0.043137 7 C 4.911721 0.376009 -0.030133 -0.028406 -0.035934 0.356804 8 C 0.376009 5.112289 0.366506 0.372335 0.369688 -0.051961 9 H -0.030133 0.366506 0.595896 -0.028832 -0.033582 -0.004271 10 H -0.028406 0.372335 -0.028832 0.534109 -0.028457 0.005048 11 H -0.035934 0.369688 -0.033582 -0.028457 0.595393 -0.005590 12 C 0.356804 -0.051961 -0.004271 0.005048 -0.005590 5.134136 13 H -0.028118 -0.004539 0.004403 -0.000026 -0.000255 0.371324 14 H -0.034691 -0.005009 -0.000220 -0.000044 0.004925 0.369694 15 H -0.028584 0.005098 -0.000044 -0.000179 -0.000029 0.367800 16 H 0.363695 -0.045731 -0.004050 -0.002320 0.005847 -0.043314 17 O -0.050136 -0.004927 0.000209 0.012194 -0.000129 0.002701 18 H 0.006430 0.000272 0.000008 -0.000303 -0.000060 -0.000269 19 H -0.053506 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-0.000006 0.000532 0.000579 4 C -0.000004 -0.000032 0.000050 -0.000164 0.003517 -0.000105 5 C -0.000043 -0.001387 0.003727 -0.010993 -0.058993 -0.006056 6 C 0.004597 -0.005937 -0.005192 -0.041766 0.255099 -0.023073 7 C -0.028118 -0.034691 -0.028584 0.363695 -0.050136 0.006430 8 C -0.004539 -0.005009 0.005098 -0.045731 -0.004927 0.000272 9 H 0.004403 -0.000220 -0.000044 -0.004050 0.000209 0.000008 10 H -0.000026 -0.000044 -0.000179 -0.002320 0.012194 -0.000303 11 H -0.000255 0.004925 -0.000029 0.005847 -0.000129 -0.000060 12 C 0.371324 0.369694 0.367800 -0.043314 0.002701 -0.000269 13 H 0.575978 -0.031888 -0.030304 -0.003256 -0.000049 0.000005 14 H -0.031888 0.588183 -0.032255 0.005892 -0.000008 -0.000003 15 H -0.030304 -0.032255 0.579128 -0.003463 0.000011 -0.000004 16 H -0.003256 0.005892 -0.003463 0.637053 0.001999 -0.000281 17 O -0.000049 -0.000008 0.000011 0.001999 8.324674 0.222395 18 H 0.000005 -0.000003 -0.000004 -0.000281 0.222395 0.351836 19 H -0.000150 0.006278 -0.000008 0.008187 -0.040700 -0.006750 20 H 0.000051 0.000794 0.000276 0.000278 0.003339 -0.000335 21 H -0.000087 0.000254 0.001940 0.007932 0.001421 -0.000285 22 H 0.000000 0.000000 -0.000003 0.000092 0.010791 -0.003079 23 N 0.000000 0.000000 0.000002 -0.000001 -0.022657 0.043448 24 H 0.000000 0.000001 -0.000001 0.000001 0.000756 -0.001115 25 H 0.000000 0.000000 0.000000 0.000000 0.000242 -0.000702 26 H 0.000000 0.000000 -0.000002 0.000000 -0.000001 -0.000005 27 H 0.000000 0.000000 0.000002 0.000001 0.000012 -0.000047 28 H 0.000000 0.000000 0.000000 0.000000 -0.000001 -0.000004 29 H 0.000000 0.000000 0.000000 0.000000 0.000001 -0.000016 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 19 20 21 22 23 24 1 C 0.000000 0.000001 0.000001 0.000053 0.000232 -0.000005 2 C 0.000000 0.000118 -0.000069 -0.004866 -0.006540 -0.000416 3 C 0.000193 -0.005548 -0.000945 -0.051098 -0.056493 -0.003200 4 C -0.003019 -0.039860 -0.033063 0.375098 0.299215 -0.037795 5 C -0.071205 0.340549 0.356284 -0.040144 -0.056136 -0.004834 6 C 0.360381 -0.023027 -0.030679 -0.005558 0.001663 -0.001038 7 C -0.053506 -0.001126 -0.008929 -0.000140 0.000136 -0.000034 8 C -0.009467 -0.000228 0.000109 -0.000013 0.000005 -0.000001 9 H -0.000136 0.000000 -0.000008 0.000000 0.000000 0.000000 10 H 0.000318 -0.000014 0.000000 -0.000001 0.000004 0.000000 11 H 0.005848 0.000006 0.000016 0.000000 -0.000001 0.000000 12 C -0.002783 0.000516 -0.001324 0.000001 0.000002 -0.000004 13 H -0.000150 0.000051 -0.000087 0.000000 0.000000 0.000000 14 H 0.006278 0.000794 0.000254 0.000000 0.000000 0.000001 15 H -0.000008 0.000276 0.001940 -0.000003 0.000002 -0.000001 16 H 0.008187 0.000278 0.007932 0.000092 -0.000001 0.000001 17 O -0.040700 0.003339 0.001421 0.010791 -0.022657 0.000756 18 H -0.006750 -0.000335 -0.000285 -0.003079 0.043448 -0.001115 19 H 0.703216 -0.002133 0.006639 0.000365 0.003982 0.000323 20 H -0.002133 0.625551 -0.035755 0.006448 -0.003566 0.003964 21 H 0.006639 -0.035755 0.596991 -0.005121 0.004382 -0.000115 22 H 0.000365 0.006448 -0.005121 0.607893 -0.051004 0.007297 23 N 0.003982 -0.003566 0.004382 -0.051004 6.975104 0.302821 24 H 0.000323 0.003964 -0.000115 0.007297 0.302821 0.458800 25 H -0.000093 -0.000133 -0.000208 -0.003602 0.310197 -0.031758 26 H -0.000023 0.006020 -0.000280 0.006050 -0.004065 0.005223 27 H -0.000001 -0.000072 0.003501 -0.001391 0.005224 -0.000013 28 H 0.000000 0.000012 -0.000005 0.005798 -0.000253 0.000069 29 H -0.000001 0.000005 -0.000003 0.000065 0.005836 0.000576 30 H 0.000000 0.000000 0.000000 0.000003 0.000005 0.000000 31 H 0.000000 0.000001 -0.000001 -0.000001 -0.000004 0.000000 32 H 0.000000 -0.000001 0.000000 0.000008 0.000000 -0.000001 25 26 27 28 29 30 1 C -0.000181 -0.002787 -0.002861 -0.037523 -0.037161 0.372614 2 C 0.003155 -0.041974 -0.040442 0.376964 0.364231 -0.028282 3 C -0.003387 0.358006 0.356029 -0.042442 -0.041217 0.004022 4 C -0.035803 -0.033977 -0.034413 -0.002442 -0.005521 -0.000126 5 C 0.006229 -0.005612 -0.001676 0.000034 0.000083 0.000001 6 C 0.000242 -0.000146 0.000073 -0.000002 0.000001 0.000000 7 C 0.000000 -0.000001 -0.000012 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 -0.000001 -0.000001 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 -0.000002 0.000002 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 17 O 0.000242 -0.000001 0.000012 -0.000001 0.000001 0.000000 18 H -0.000702 -0.000005 -0.000047 -0.000004 -0.000016 0.000000 19 H -0.000093 -0.000023 -0.000001 0.000000 -0.000001 0.000000 20 H -0.000133 0.006020 -0.000072 0.000012 0.000005 0.000000 21 H -0.000208 -0.000280 0.003501 -0.000005 -0.000003 0.000000 22 H -0.003602 0.006050 -0.001391 0.005798 0.000065 0.000003 23 N 0.310197 -0.004065 0.005224 -0.000253 0.005836 0.000005 24 H -0.031758 0.005223 -0.000013 0.000069 0.000576 0.000000 25 H 0.437971 -0.000109 0.000029 0.000189 0.006764 0.000007 26 H -0.000109 0.624338 -0.035942 0.006026 -0.005061 -0.000035 27 H 0.000029 -0.035942 0.612656 -0.004877 0.006467 0.000018 28 H 0.000189 0.006026 -0.004877 0.604856 -0.040731 -0.002633 29 H 0.006764 -0.005061 0.006467 -0.040731 0.628793 -0.002360 30 H 0.000007 -0.000035 0.000018 -0.002633 -0.002360 0.573860 31 H 0.000005 -0.000377 0.004908 -0.004494 0.005202 -0.030804 32 H 0.000006 0.004742 -0.000377 0.005172 -0.004577 -0.031041 31 32 1 C 0.378876 0.377714 2 C -0.034839 -0.034852 3 C -0.004521 -0.004435 4 C 0.000022 0.000069 5 C -0.000004 0.000000 6 C 0.000000 0.000000 7 C 0.000000 0.000000 8 C 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.000000 0.000000 14 H 0.000000 0.000000 15 H 0.000000 0.000000 16 H 0.000000 0.000000 17 O 0.000000 0.000000 18 H 0.000000 0.000000 19 H 0.000000 0.000000 20 H 0.000001 -0.000001 21 H -0.000001 0.000000 22 H -0.000001 0.000008 23 N -0.000004 0.000000 24 H 0.000000 -0.000001 25 H 0.000005 0.000006 26 H -0.000377 0.004742 27 H 0.004908 -0.000377 28 H -0.004494 0.005172 29 H 0.005202 -0.004577 30 H -0.030804 -0.031041 31 H 0.572636 -0.032335 32 H -0.032335 0.576964 Mulliken charges: 1 1 C -0.441522 2 C -0.256337 3 C -0.249527 4 C 0.011923 5 C -0.296018 6 C 0.179241 7 C -0.080852 8 C -0.444716 9 H 0.129672 10 H 0.171342 11 H 0.128079 12 C -0.453744 13 H 0.142363 14 H 0.135456 15 H 0.142030 16 H 0.124369 17 O -0.662292 18 H 0.417515 19 H 0.094245 20 H 0.123870 21 H 0.137408 22 H 0.146059 23 N -0.751538 24 H 0.300498 25 H 0.310942 26 H 0.119995 27 H 0.133202 28 H 0.136287 29 H 0.118624 30 H 0.144751 31 H 0.145731 32 H 0.142944 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008096 2 C -0.001426 3 C 0.003671 4 C 0.157982 5 C -0.034740 6 C 0.273487 7 C 0.043516 8 C -0.015623 12 C -0.033896 17 O -0.244777 23 N -0.140098 Electronic spatial extent (au): = 3177.8234 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7835 Y= 0.8811 Z= 1.4135 Tot= 3.2438 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.3685 YY= -73.5460 ZZ= -70.4302 XY= -5.1264 XZ= -0.3054 YZ= -2.4394 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2536 YY= -1.4311 ZZ= 1.6847 XY= -5.1264 XZ= -0.3054 YZ= -2.4394 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.3708 YYY= -13.2673 ZZZ= 5.9678 XYY= 9.1168 XXY= -3.2702 XXZ= 1.6260 XZZ= 4.1220 YZZ= -3.0515 YYZ= 0.9177 XYZ= 1.5301 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3617.4291 YYYY= -534.6230 ZZZZ= -191.8272 XXXY= -36.9201 XXXZ= 12.2335 YYYX= -6.6892 YYYZ= -5.3632 ZZZX= 8.7736 ZZZY= -6.1361 XXYY= -692.4001 XXZZ= -626.3769 YYZZ= -124.0653 XXYZ= -12.8025 YYXZ= 3.9885 ZZXY= -1.8282 N-N= 6.704252013157D+02 E-N=-2.467625727607D+03 KE= 4.808563090248D+02 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C9H21N1O1\BESSELMAN\23-Jun-2 019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C9H21ON (3S,5S)-5 -amino-2-methyl-3-octanol\\0,1\C,0.0158656607,0.0564018951,-0.02509825 25\C,0.0197573199,0.0822130718,1.5070642948\C,1.427154478,-0.046660003 9,2.1051446358\C,1.4844887869,0.0264635315,3.6431242623\C,2.9415324718 ,0.0805262661,4.1420221904\C,3.0929725852,-0.0881061367,5.6755112125\C ,4.3824427906,0.5444485787,6.2270237932\C,4.4727619407,0.3654943068,7. 7492271799\H,5.3562591781,0.8772508741,8.1495348676\H,3.5825985337,0.7 642875573,8.2408418718\H,4.5575601301,-0.6976761358,8.0123177377\C,5.6 38261492,-0.0121123913,5.5392031658\H,6.5411792311,0.4351185281,5.9706 53767\H,5.712990691,-1.0992019532,5.6773940268\H,5.6528558974,0.190810 6342,4.4628452285\H,4.3165584243,1.6222118721,6.0129418417\O,1.9920356 132,0.4958588845,6.3634925147\H,1.2277500125,-0.0433754292,6.074234488 5\H,3.1287702308,-1.1696337303,5.899086892\H,3.5319701768,-0.694919727 9,3.6327381679\H,3.3613542998,1.0460943659,3.8291157499\H,0.9959277295 ,0.956475367,3.9610986137\N,0.7558129219,-1.0549731051,4.3444273429\H, 1.1636090858,-1.9608476096,4.1093713293\H,-0.212992547,-1.0875126506,4 .0316061757\H,1.8816879763,-0.9940499301,1.7750116682\H,2.0610792161,0 .7530700382,1.694926263\H,-0.4384310267,1.0176976266,1.8587415102\H,-0 .6196695199,-0.7311599771,1.8786224468\H,-1.0006590194,0.1474725764,-0 .4241568582\H,0.610882362,0.8813728329,-0.4350731874\H,0.4417173258,-0 .8795460251,-0.4070378919\\Version=EM64L-G09RevD.01\State=1-A\HF=-485. 5822181\RMSD=3.915e-09\RMSF=3.218e-06\Dipole=-0.3253807,-0.5693393,-1. 0948332\Quadrupole=2.6269698,1.6152247,-4.2421945,1.4183404,1.5896704, -0.9714422\PG=C01 [X(C9H21N1O1)]\\@ WHEN HAVING A MEETING OF THE MINDS, MAKE SURE YOU HAVE THE EQUIPMENT FOR IT. Job cpu time: 0 days 0 hours 27 minutes 16.8 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Sun Jun 23 13:38:22 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/385177/Gau-23276.chk" ------------------------------------------ C9H21ON (3S,5S)-5-amino-2-methyl-3-octanol ------------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0158656607,0.0564018951,-0.0250982525 C,0,0.0197573199,0.0822130718,1.5070642948 C,0,1.427154478,-0.0466600039,2.1051446358 C,0,1.4844887869,0.0264635315,3.6431242623 C,0,2.9415324718,0.0805262661,4.1420221904 C,0,3.0929725852,-0.0881061367,5.6755112125 C,0,4.3824427906,0.5444485787,6.2270237932 C,0,4.4727619407,0.3654943068,7.7492271799 H,0,5.3562591781,0.8772508741,8.1495348676 H,0,3.5825985337,0.7642875573,8.2408418718 H,0,4.5575601301,-0.6976761358,8.0123177377 C,0,5.638261492,-0.0121123913,5.5392031658 H,0,6.5411792311,0.4351185281,5.970653767 H,0,5.712990691,-1.0992019532,5.6773940268 H,0,5.6528558974,0.1908106342,4.4628452285 H,0,4.3165584243,1.6222118721,6.0129418417 O,0,1.9920356132,0.4958588845,6.3634925147 H,0,1.2277500125,-0.0433754292,6.0742344885 H,0,3.1287702308,-1.1696337303,5.899086892 H,0,3.5319701768,-0.6949197279,3.6327381679 H,0,3.3613542998,1.0460943659,3.8291157499 H,0,0.9959277295,0.956475367,3.9610986137 N,0,0.7558129219,-1.0549731051,4.3444273429 H,0,1.1636090858,-1.9608476096,4.1093713293 H,0,-0.212992547,-1.0875126506,4.0316061757 H,0,1.8816879763,-0.9940499301,1.7750116682 H,0,2.0610792161,0.7530700382,1.694926263 H,0,-0.4384310267,1.0176976266,1.8587415102 H,0,-0.6196695199,-0.7311599771,1.8786224468 H,0,-1.0006590194,0.1474725764,-0.4241568582 H,0,0.610882362,0.8813728329,-0.4350731874 H,0,0.4417173258,-0.8795460251,-0.4070378919 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5324 calculate D2E/DX2 analytically ! ! R2 R(1,30) 1.0958 calculate D2E/DX2 analytically ! ! R3 R(1,31) 1.0967 calculate D2E/DX2 analytically ! ! R4 R(1,32) 1.0969 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5346 calculate D2E/DX2 analytically ! ! R6 R(2,28) 1.0994 calculate D2E/DX2 analytically ! ! R7 R(2,29) 1.0993 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5408 calculate D2E/DX2 analytically ! ! R9 R(3,26) 1.1014 calculate D2E/DX2 analytically ! ! R10 R(3,27) 1.0999 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.541 calculate D2E/DX2 analytically ! ! R12 R(4,22) 1.0976 calculate D2E/DX2 analytically ! ! R13 R(4,23) 1.4806 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5501 calculate D2E/DX2 analytically ! ! R15 R(5,20) 1.0997 calculate D2E/DX2 analytically ! ! R16 R(5,21) 1.0984 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.5385 calculate D2E/DX2 analytically ! ! R18 R(6,17) 1.4235 calculate D2E/DX2 analytically ! ! R19 R(6,19) 1.105 calculate D2E/DX2 analytically ! ! R20 R(7,8) 1.5353 calculate D2E/DX2 analytically ! ! R21 R(7,12) 1.5362 calculate D2E/DX2 analytically ! ! R22 R(7,16) 1.1008 calculate D2E/DX2 analytically ! ! R23 R(8,9) 1.0967 calculate D2E/DX2 analytically ! ! R24 R(8,10) 1.0923 calculate D2E/DX2 analytically ! ! R25 R(8,11) 1.0985 calculate D2E/DX2 analytically ! ! R26 R(12,13) 1.0961 calculate D2E/DX2 analytically ! ! R27 R(12,14) 1.0984 calculate D2E/DX2 analytically ! ! R28 R(12,15) 1.0954 calculate D2E/DX2 analytically ! ! R29 R(17,18) 0.9791 calculate D2E/DX2 analytically ! ! R30 R(23,24) 1.0209 calculate D2E/DX2 analytically ! ! R31 R(23,25) 1.0186 calculate D2E/DX2 analytically ! ! A1 A(2,1,30) 111.4113 calculate D2E/DX2 analytically ! ! A2 A(2,1,31) 111.0837 calculate D2E/DX2 analytically ! ! A3 A(2,1,32) 111.1942 calculate D2E/DX2 analytically ! ! A4 A(30,1,31) 107.7367 calculate D2E/DX2 analytically ! ! A5 A(30,1,32) 107.7124 calculate D2E/DX2 analytically ! ! A6 A(31,1,32) 107.5208 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.9907 calculate D2E/DX2 analytically ! ! A8 A(1,2,28) 109.457 calculate D2E/DX2 analytically ! ! A9 A(1,2,29) 108.9051 calculate D2E/DX2 analytically ! ! A10 A(3,2,28) 109.2076 calculate D2E/DX2 analytically ! ! A11 A(3,2,29) 109.8513 calculate D2E/DX2 analytically ! ! A12 A(28,2,29) 106.2028 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 114.7813 calculate D2E/DX2 analytically ! ! A14 A(2,3,26) 109.5047 calculate D2E/DX2 analytically ! ! A15 A(2,3,27) 108.7939 calculate D2E/DX2 analytically ! ! A16 A(4,3,26) 108.9445 calculate D2E/DX2 analytically ! ! A17 A(4,3,27) 108.4415 calculate D2E/DX2 analytically ! ! A18 A(26,3,27) 106.0087 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 111.1002 calculate D2E/DX2 analytically ! ! A20 A(3,4,22) 108.2294 calculate D2E/DX2 analytically ! ! A21 A(3,4,23) 114.8226 calculate D2E/DX2 analytically ! ! A22 A(5,4,22) 107.2981 calculate D2E/DX2 analytically ! ! A23 A(5,4,23) 109.7304 calculate D2E/DX2 analytically ! ! A24 A(22,4,23) 105.2239 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 114.1304 calculate D2E/DX2 analytically ! ! A26 A(4,5,20) 109.4499 calculate D2E/DX2 analytically ! ! A27 A(4,5,21) 107.4572 calculate D2E/DX2 analytically ! ! A28 A(6,5,20) 109.2068 calculate D2E/DX2 analytically ! ! A29 A(6,5,21) 109.8831 calculate D2E/DX2 analytically ! ! A30 A(20,5,21) 106.4233 calculate D2E/DX2 analytically ! ! A31 A(5,6,7) 113.0648 calculate D2E/DX2 analytically ! ! A32 A(5,6,17) 110.9726 calculate D2E/DX2 analytically ! ! A33 A(5,6,19) 108.0473 calculate D2E/DX2 analytically ! ! A34 A(7,6,17) 107.8358 calculate D2E/DX2 analytically ! ! A35 A(7,6,19) 107.6221 calculate D2E/DX2 analytically ! ! A36 A(17,6,19) 109.1953 calculate D2E/DX2 analytically ! ! A37 A(6,7,8) 110.9029 calculate D2E/DX2 analytically ! ! A38 A(6,7,12) 112.0672 calculate D2E/DX2 analytically ! ! A39 A(6,7,16) 106.4194 calculate D2E/DX2 analytically ! ! A40 A(8,7,12) 110.707 calculate D2E/DX2 analytically ! ! A41 A(8,7,16) 108.0866 calculate D2E/DX2 analytically ! ! A42 A(12,7,16) 108.4554 calculate D2E/DX2 analytically ! ! A43 A(7,8,9) 110.787 calculate D2E/DX2 analytically ! ! A44 A(7,8,10) 110.838 calculate D2E/DX2 analytically ! ! A45 A(7,8,11) 110.7808 calculate D2E/DX2 analytically ! ! A46 A(9,8,10) 108.7764 calculate D2E/DX2 analytically ! ! A47 A(9,8,11) 107.5789 calculate D2E/DX2 analytically ! ! A48 A(10,8,11) 107.9668 calculate D2E/DX2 analytically ! ! A49 A(7,12,13) 110.4469 calculate D2E/DX2 analytically ! ! A50 A(7,12,14) 110.9686 calculate D2E/DX2 analytically ! ! A51 A(7,12,15) 112.5647 calculate D2E/DX2 analytically ! ! A52 A(13,12,14) 107.353 calculate D2E/DX2 analytically ! ! A53 A(13,12,15) 107.4706 calculate D2E/DX2 analytically ! ! A54 A(14,12,15) 107.822 calculate D2E/DX2 analytically ! ! A55 A(6,17,18) 103.592 calculate D2E/DX2 analytically ! ! A56 A(4,23,24) 110.0273 calculate D2E/DX2 analytically ! ! A57 A(4,23,25) 110.2401 calculate D2E/DX2 analytically ! ! A58 A(24,23,25) 106.3128 calculate D2E/DX2 analytically ! ! D1 D(30,1,2,3) 179.8562 calculate D2E/DX2 analytically ! ! D2 D(30,1,2,28) -58.2117 calculate D2E/DX2 analytically ! ! D3 D(30,1,2,29) 57.4973 calculate D2E/DX2 analytically ! ! D4 D(31,1,2,3) -60.0191 calculate D2E/DX2 analytically ! ! D5 D(31,1,2,28) 61.913 calculate D2E/DX2 analytically ! ! D6 D(31,1,2,29) 177.6221 calculate D2E/DX2 analytically ! ! D7 D(32,1,2,3) 59.6873 calculate D2E/DX2 analytically ! ! D8 D(32,1,2,28) -178.3806 calculate D2E/DX2 analytically ! ! D9 D(32,1,2,29) -62.6716 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 177.8602 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,26) -59.2601 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,27) 56.1816 calculate D2E/DX2 analytically ! ! D13 D(28,2,3,4) 55.788 calculate D2E/DX2 analytically ! ! D14 D(28,2,3,26) 178.6678 calculate D2E/DX2 analytically ! ! D15 D(28,2,3,27) -65.8906 calculate D2E/DX2 analytically ! ! D16 D(29,2,3,4) -60.3116 calculate D2E/DX2 analytically ! ! D17 D(29,2,3,26) 62.5681 calculate D2E/DX2 analytically ! ! D18 D(29,2,3,27) 178.0097 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) -172.3167 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,22) -54.7591 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,23) 62.4313 calculate D2E/DX2 analytically ! ! D22 D(26,3,4,5) 64.5031 calculate D2E/DX2 analytically ! ! D23 D(26,3,4,22) -177.9393 calculate D2E/DX2 analytically ! ! D24 D(26,3,4,23) -60.7489 calculate D2E/DX2 analytically ! ! D25 D(27,3,4,5) -50.4465 calculate D2E/DX2 analytically ! ! D26 D(27,3,4,22) 67.1112 calculate D2E/DX2 analytically ! ! D27 D(27,3,4,23) -175.6985 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -170.1006 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,20) -47.384 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,21) 67.7902 calculate D2E/DX2 analytically ! ! D31 D(22,4,5,6) 71.7768 calculate D2E/DX2 analytically ! ! D32 D(22,4,5,20) -165.5066 calculate D2E/DX2 analytically ! ! D33 D(22,4,5,21) -50.3323 calculate D2E/DX2 analytically ! ! D34 D(23,4,5,6) -42.0441 calculate D2E/DX2 analytically ! ! D35 D(23,4,5,20) 80.6725 calculate D2E/DX2 analytically ! ! D36 D(23,4,5,21) -164.1532 calculate D2E/DX2 analytically ! ! D37 D(3,4,23,24) 61.9603 calculate D2E/DX2 analytically ! ! D38 D(3,4,23,25) -54.9785 calculate D2E/DX2 analytically ! ! D39 D(5,4,23,24) -64.0036 calculate D2E/DX2 analytically ! ! D40 D(5,4,23,25) 179.0576 calculate D2E/DX2 analytically ! ! D41 D(22,4,23,24) -179.1531 calculate D2E/DX2 analytically ! ! D42 D(22,4,23,25) 63.9081 calculate D2E/DX2 analytically ! ! D43 D(4,5,6,7) -155.2863 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,17) -33.9715 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,19) 85.7137 calculate D2E/DX2 analytically ! ! D46 D(20,5,6,7) 81.8647 calculate D2E/DX2 analytically ! ! D47 D(20,5,6,17) -156.8205 calculate D2E/DX2 analytically ! ! D48 D(20,5,6,19) -37.1354 calculate D2E/DX2 analytically ! ! D49 D(21,5,6,7) -34.5182 calculate D2E/DX2 analytically ! ! D50 D(21,5,6,17) 86.7966 calculate D2E/DX2 analytically ! ! D51 D(21,5,6,19) -153.5182 calculate D2E/DX2 analytically ! ! D52 D(5,6,7,8) 179.2374 calculate D2E/DX2 analytically ! ! D53 D(5,6,7,12) -56.4821 calculate D2E/DX2 analytically ! ! D54 D(5,6,7,16) 61.9148 calculate D2E/DX2 analytically ! ! D55 D(17,6,7,8) 56.1672 calculate D2E/DX2 analytically ! ! D56 D(17,6,7,12) -179.5522 calculate D2E/DX2 analytically ! ! D57 D(17,6,7,16) -61.1554 calculate D2E/DX2 analytically ! ! D58 D(19,6,7,8) -61.517 calculate D2E/DX2 analytically ! ! D59 D(19,6,7,12) 62.7635 calculate D2E/DX2 analytically ! ! D60 D(19,6,7,16) -178.8396 calculate D2E/DX2 analytically ! ! D61 D(5,6,17,18) 64.3603 calculate D2E/DX2 analytically ! ! D62 D(7,6,17,18) -171.301 calculate D2E/DX2 analytically ! ! D63 D(19,6,17,18) -54.6367 calculate D2E/DX2 analytically ! ! D64 D(6,7,8,9) -176.0374 calculate D2E/DX2 analytically ! ! D65 D(6,7,8,10) -55.1823 calculate D2E/DX2 analytically ! ! D66 D(6,7,8,11) 64.6498 calculate D2E/DX2 analytically ! ! D67 D(12,7,8,9) 58.9117 calculate D2E/DX2 analytically ! ! D68 D(12,7,8,10) 179.7668 calculate D2E/DX2 analytically ! ! D69 D(12,7,8,11) -60.4011 calculate D2E/DX2 analytically ! ! D70 D(16,7,8,9) -59.7394 calculate D2E/DX2 analytically ! ! D71 D(16,7,8,10) 61.1157 calculate D2E/DX2 analytically ! ! D72 D(16,7,8,11) -179.0522 calculate D2E/DX2 analytically ! ! D73 D(6,7,12,13) -178.4295 calculate D2E/DX2 analytically ! ! D74 D(6,7,12,14) -59.4976 calculate D2E/DX2 analytically ! ! D75 D(6,7,12,15) 61.4455 calculate D2E/DX2 analytically ! ! D76 D(8,7,12,13) -54.04 calculate D2E/DX2 analytically ! ! D77 D(8,7,12,14) 64.8919 calculate D2E/DX2 analytically ! ! D78 D(8,7,12,15) -174.165 calculate D2E/DX2 analytically ! ! D79 D(16,7,12,13) 64.3872 calculate D2E/DX2 analytically ! ! D80 D(16,7,12,14) -176.6809 calculate D2E/DX2 analytically ! ! D81 D(16,7,12,15) -55.7378 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 0.015866 0.056402 -0.025098 2 6 0 0.019757 0.082213 1.507064 3 6 0 1.427154 -0.046660 2.105145 4 6 0 1.484489 0.026464 3.643124 5 6 0 2.941532 0.080526 4.142022 6 6 0 3.092973 -0.088106 5.675511 7 6 0 4.382443 0.544449 6.227024 8 6 0 4.472762 0.365494 7.749227 9 1 0 5.356259 0.877251 8.149535 10 1 0 3.582599 0.764288 8.240842 11 1 0 4.557560 -0.697676 8.012318 12 6 0 5.638261 -0.012112 5.539203 13 1 0 6.541179 0.435119 5.970654 14 1 0 5.712991 -1.099202 5.677394 15 1 0 5.652856 0.190811 4.462845 16 1 0 4.316558 1.622212 6.012942 17 8 0 1.992036 0.495859 6.363493 18 1 0 1.227750 -0.043375 6.074234 19 1 0 3.128770 -1.169634 5.899087 20 1 0 3.531970 -0.694920 3.632738 21 1 0 3.361354 1.046094 3.829116 22 1 0 0.995928 0.956475 3.961099 23 7 0 0.755813 -1.054973 4.344427 24 1 0 1.163609 -1.960848 4.109371 25 1 0 -0.212993 -1.087513 4.031606 26 1 0 1.881688 -0.994050 1.775012 27 1 0 2.061079 0.753070 1.694926 28 1 0 -0.438431 1.017698 1.858742 29 1 0 -0.619670 -0.731160 1.878622 30 1 0 -1.000659 0.147473 -0.424157 31 1 0 0.610882 0.881373 -0.435073 32 1 0 0.441717 -0.879546 -0.407038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532385 0.000000 3 C 2.557400 1.534625 0.000000 4 C 3.951406 2.590617 1.540784 0.000000 5 C 5.091660 3.934435 2.541336 1.541038 0.000000 6 C 6.479693 5.181661 3.940074 2.594406 1.550148 7 C 7.641611 6.443966 5.106175 3.917012 2.576563 8 C 8.966582 7.672946 6.426606 5.089676 3.929096 9 H 9.798889 8.557614 7.268159 6.001848 4.746139 10 H 9.030418 7.648714 6.553652 5.107392 4.204619 11 H 9.262596 7.969831 6.716990 5.390547 4.265716 12 C 7.910593 6.916258 5.433910 4.566227 3.038592 13 H 8.869734 7.910570 6.428648 5.581623 4.053034 14 H 8.143161 7.155438 5.677781 4.825516 3.380844 15 H 7.206619 6.362408 4.844760 4.251381 2.732465 16 H 7.576651 6.413815 5.138547 4.022818 2.787083 17 O 6.701676 5.257935 4.329774 2.806838 2.451321 18 H 6.219363 4.725893 3.974097 2.445627 2.585700 19 H 6.803625 5.524757 4.307037 3.037051 2.164540 20 H 5.129059 4.178285 2.680304 2.170871 1.099683 21 H 5.198726 4.181777 2.811995 2.144030 1.098400 22 H 4.202430 2.782001 2.153324 1.097598 2.141354 23 N 4.568964 3.144137 2.545934 1.480642 2.471375 24 H 4.741355 3.500642 2.783971 2.066339 2.707265 25 H 4.221110 2.792086 2.735820 2.067197 3.365640 26 H 2.797345 2.167239 1.101425 2.165424 2.807263 27 H 2.761653 2.156928 1.099867 2.157751 2.686223 28 H 2.163175 1.099429 2.161939 2.804316 4.185190 29 H 2.155994 1.099317 2.170102 2.848674 4.296972 30 H 1.095839 2.185206 3.511315 4.767953 6.032856 31 H 1.096677 2.181739 2.824934 4.257435 5.198374 32 H 1.096917 2.183304 2.824154 4.279257 5.278708 6 7 8 9 10 6 C 0.000000 7 C 1.538514 0.000000 8 C 2.531772 1.535345 0.000000 9 H 3.489294 2.180625 1.096681 0.000000 10 H 2.747222 2.177968 1.092297 1.779598 0.000000 11 H 2.824404 2.181929 1.098517 1.771198 1.772036 12 C 2.550069 1.536209 2.526892 2.772061 3.482441 13 H 3.500143 2.176654 2.728831 2.519333 3.743702 14 H 2.808347 2.184957 2.824180 3.185138 3.818695 15 H 2.846288 2.202575 3.496204 3.761762 4.346044 16 H 2.129838 1.100793 2.149052 2.490176 2.497653 17 O 1.423515 2.394793 2.844514 3.827977 2.475154 18 H 1.907888 3.212626 3.674626 4.711583 3.300276 19 H 1.104975 2.148794 2.754260 3.770406 3.070803 20 H 2.175744 2.998275 4.353740 5.118711 4.833888 21 H 2.183487 2.654097 4.131067 4.761741 4.426250 22 H 2.903095 4.095445 5.175669 6.046633 5.004399 23 N 2.858134 4.388025 5.236993 6.275065 5.146112 24 H 3.111655 4.595852 5.441591 6.477348 5.508804 25 H 3.825002 5.348007 6.155342 7.199597 5.962662 26 H 4.183520 5.333026 6.652314 7.497263 6.913162 27 H 4.197313 5.096289 6.528475 7.248145 6.720428 28 H 5.316140 6.522782 7.696948 8.554077 7.547457 29 H 5.349168 6.749585 7.848535 8.810395 7.770023 30 H 7.349780 8.565838 9.839211 10.698186 9.821859 31 H 6.666326 7.663010 9.064382 9.808879 9.171494 32 H 6.682285 7.846518 9.182816 10.022674 9.346291 11 12 13 14 15 11 H 0.000000 12 C 2.784638 0.000000 13 H 3.063717 1.096096 0.000000 14 H 2.635927 1.098383 1.768060 0.000000 15 H 3.819403 1.095416 1.767001 1.772816 0.000000 16 H 3.072046 2.154610 2.521888 3.077127 2.497479 17 O 3.274915 3.772592 4.566478 4.106149 4.136075 18 H 3.907929 4.442955 5.335936 4.624893 4.715186 19 H 2.594211 2.786919 3.771589 2.594668 3.206962 20 H 4.498062 2.921865 3.974692 3.016772 2.443717 21 H 4.687304 3.037846 3.882108 3.680845 2.526678 22 H 5.642147 4.997983 5.921143 5.424220 4.746048 23 N 5.294749 5.133552 6.191563 5.133456 5.054407 24 H 5.324237 5.085716 6.174406 4.888558 4.990783 25 H 6.225449 6.137305 7.190073 6.150287 6.018991 26 H 6.793535 5.407882 6.430925 5.469783 4.780173 27 H 6.945971 5.306619 6.201148 5.712042 4.569286 28 H 8.109805 7.178614 8.121710 7.543432 6.675992 29 H 8.026646 7.285505 8.329627 7.393829 6.846372 30 H 10.138155 8.925379 9.892202 9.157304 8.255539 31 H 9.456642 7.859061 8.740761 8.204660 7.063142 32 H 9.373302 7.944451 8.922260 8.053253 7.212308 16 17 18 19 20 16 H 0.000000 17 O 2.606715 0.000000 18 H 3.509797 0.979069 0.000000 19 H 3.036150 2.069228 2.216532 0.000000 20 H 3.413217 3.353561 3.419773 2.350374 0.000000 21 H 2.452228 2.932722 3.283256 3.041106 1.760342 22 H 3.959780 2.641192 2.349210 3.581223 3.044082 23 N 4.757118 2.830186 2.058710 2.839197 2.888458 24 H 5.138384 3.435514 2.746179 2.773258 2.727432 25 H 5.637830 3.578674 2.708928 3.829048 3.786551 26 H 5.543778 4.825574 4.451374 4.312081 2.502810 27 H 4.948520 4.676156 4.528477 4.744652 2.831132 28 H 6.342929 5.145121 4.655364 5.816677 4.673779 29 H 6.855458 5.332977 4.635641 5.514272 4.507144 30 H 8.478437 7.426290 6.872505 7.666183 6.141071 31 H 7.473806 6.948144 6.603542 7.118144 5.250194 32 H 7.905019 7.080629 6.582091 6.860876 5.089552 21 22 23 24 25 21 H 0.000000 22 H 2.370800 0.000000 23 N 3.386573 2.061679 0.000000 24 H 3.735014 2.925897 1.020861 0.000000 25 H 4.167642 2.375783 1.018577 1.632113 0.000000 26 H 3.251299 3.060735 2.805923 2.626703 3.080364 27 H 2.516216 2.512262 3.463033 3.741704 3.744225 28 H 4.280368 2.545788 3.449756 4.062462 3.033822 29 H 4.776150 3.129692 2.842006 3.109414 2.219845 30 H 6.158328 4.885827 5.222113 5.448114 4.690355 31 H 5.076961 4.413641 5.158882 5.388478 4.950404 32 H 5.493393 4.770612 4.765066 4.699818 4.491487 26 27 28 29 30 26 H 0.000000 27 H 1.758131 0.000000 28 H 3.071985 2.518812 0.000000 29 H 2.517267 3.069706 1.758336 0.000000 30 H 3.800966 3.772466 2.506994 2.493981 0.000000 31 H 3.164906 2.580006 2.526109 3.076964 1.770817 32 H 2.616862 3.115449 3.083497 2.524441 1.770737 31 32 31 H 0.000000 32 H 1.769248 0.000000 Stoichiometry C9H21NO Framework group C1[X(C9H21NO)] Deg. of freedom 90 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 4.845022 0.742414 -0.192792 2 6 0 3.622346 -0.179164 -0.255731 3 6 0 2.302901 0.556202 0.015147 4 6 0 1.041041 -0.321800 -0.088952 5 6 0 -0.238308 0.531796 0.008197 6 6 0 -1.541733 -0.294351 0.154908 7 6 0 -2.789722 0.455287 -0.342679 8 6 0 -4.046763 -0.413340 -0.192280 9 1 0 -4.923473 0.094853 -0.611598 10 1 0 -3.919701 -1.371966 -0.700221 11 1 0 -4.255911 -0.616176 0.866896 12 6 0 -2.973833 1.804847 0.367763 13 1 0 -3.883930 2.302810 0.013953 14 1 0 -3.076368 1.667174 1.452649 15 1 0 -2.136040 2.488921 0.194320 16 1 0 -2.631693 0.644904 -1.415441 17 8 0 -1.452594 -1.518923 -0.565420 18 1 0 -0.734895 -2.003101 -0.108192 19 1 0 -1.688967 -0.513851 1.227807 20 1 0 -0.152129 1.225410 0.857183 21 1 0 -0.289503 1.152893 -0.896292 22 1 0 1.038093 -0.803153 -1.075366 23 7 0 0.975295 -1.433772 0.886495 24 1 0 0.959868 -1.063837 1.837845 25 1 0 1.810745 -2.012424 0.818049 26 1 0 2.336909 1.016252 1.015313 27 1 0 2.207870 1.387931 -0.698229 28 1 0 3.573979 -0.656376 -1.245011 29 1 0 3.752119 -0.993255 0.471533 30 1 0 5.771927 0.191146 -0.387253 31 1 0 4.772070 1.545913 -0.935604 32 1 0 4.937016 1.212373 0.794073 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4734008 0.4042211 0.3678243 Standard basis: 6-31G(d) (6D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 207 symmetry adapted basis functions of A symmetry. 207 basis functions, 392 primitive gaussians, 207 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 670.4252013157 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.12D-03 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-13362/385177/Gau-23276.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -485.582218090 A.U. after 1 cycles NFock= 1 Conv=0.16D-08 -V/T= 2.0098 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 207 NBasis= 207 NAE= 45 NBE= 45 NFC= 0 NFV= 0 NROrb= 207 NOA= 45 NOB= 45 NVA= 162 NVB= 162 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 33 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 7.36D-15 1.01D-09 XBig12= 6.48D+01 1.23D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.36D-15 1.01D-09 XBig12= 2.84D+00 1.68D-01. 96 vectors produced by pass 2 Test12= 7.36D-15 1.01D-09 XBig12= 1.63D-02 1.24D-02. 96 vectors produced by pass 3 Test12= 7.36D-15 1.01D-09 XBig12= 2.18D-05 4.58D-04. 96 vectors produced by pass 4 Test12= 7.36D-15 1.01D-09 XBig12= 1.54D-08 1.04D-05. 39 vectors produced by pass 5 Test12= 7.36D-15 1.01D-09 XBig12= 8.64D-12 2.78D-07. 3 vectors produced by pass 6 Test12= 7.36D-15 1.01D-09 XBig12= 5.20D-15 8.62D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 522 with 99 vectors. Isotropic polarizability for W= 0.000000 108.04 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.11077 -14.32860 -10.21638 -10.21543 -10.18852 Alpha occ. eigenvalues -- -10.18327 -10.17943 -10.17504 -10.17450 -10.16648 Alpha occ. eigenvalues -- -10.15442 -0.99019 -0.89338 -0.79127 -0.78605 Alpha occ. eigenvalues -- -0.74346 -0.69265 -0.66815 -0.63698 -0.59103 Alpha occ. eigenvalues -- -0.57685 -0.54173 -0.50159 -0.48631 -0.47103 Alpha occ. eigenvalues -- -0.46095 -0.43263 -0.42819 -0.42264 -0.40727 Alpha occ. eigenvalues -- -0.40500 -0.37838 -0.37633 -0.36973 -0.36045 Alpha occ. eigenvalues -- -0.35433 -0.34514 -0.33986 -0.33328 -0.32547 Alpha occ. eigenvalues -- -0.31658 -0.31248 -0.29262 -0.25007 -0.23880 Alpha virt. eigenvalues -- 0.06204 0.09541 0.10345 0.10893 0.11189 Alpha virt. eigenvalues -- 0.12630 0.14423 0.14683 0.15185 0.15998 Alpha virt. eigenvalues -- 0.16765 0.16935 0.17296 0.18028 0.18465 Alpha virt. eigenvalues -- 0.18883 0.19597 0.20155 0.20583 0.21411 Alpha virt. eigenvalues -- 0.22026 0.22168 0.23597 0.24978 0.25211 Alpha virt. eigenvalues -- 0.26334 0.26734 0.27844 0.30782 0.32188 Alpha virt. eigenvalues -- 0.33534 0.50338 0.50891 0.52709 0.52956 Alpha virt. eigenvalues -- 0.53864 0.54616 0.55676 0.56140 0.58154 Alpha virt. eigenvalues -- 0.58461 0.61289 0.62017 0.65718 0.66566 Alpha virt. eigenvalues -- 0.67132 0.69366 0.70061 0.71525 0.73366 Alpha virt. eigenvalues -- 0.74461 0.74760 0.76462 0.79529 0.81973 Alpha virt. eigenvalues -- 0.83101 0.83364 0.84499 0.85573 0.86317 Alpha virt. eigenvalues -- 0.87798 0.88562 0.89168 0.89859 0.90405 Alpha virt. eigenvalues -- 0.90707 0.91574 0.92334 0.92490 0.93687 Alpha virt. eigenvalues -- 0.94108 0.95233 0.95685 0.96878 0.97266 Alpha virt. eigenvalues -- 0.97641 0.98370 1.00212 1.01103 1.03009 Alpha virt. eigenvalues -- 1.05038 1.09048 1.12866 1.14566 1.21209 Alpha virt. eigenvalues -- 1.21905 1.30600 1.33627 1.37302 1.38666 Alpha virt. eigenvalues -- 1.42047 1.44442 1.45441 1.47038 1.53490 Alpha virt. eigenvalues -- 1.53988 1.57199 1.61858 1.65009 1.66872 Alpha virt. eigenvalues -- 1.69786 1.71623 1.78052 1.78416 1.80477 Alpha virt. eigenvalues -- 1.81134 1.85831 1.87033 1.88968 1.92226 Alpha virt. eigenvalues -- 1.92837 1.94850 1.95538 1.96421 1.99745 Alpha virt. eigenvalues -- 2.01864 2.02550 2.03831 2.04074 2.06688 Alpha virt. eigenvalues -- 2.07067 2.10133 2.11957 2.14510 2.15776 Alpha virt. eigenvalues -- 2.21890 2.23494 2.25152 2.26713 2.28220 Alpha virt. eigenvalues -- 2.28761 2.32883 2.33336 2.37027 2.38144 Alpha virt. eigenvalues -- 2.43121 2.44052 2.47798 2.53176 2.53939 Alpha virt. eigenvalues -- 2.57637 2.58651 2.61746 2.63243 2.65254 Alpha virt. eigenvalues -- 2.71304 2.76907 2.81152 2.84052 2.89755 Alpha virt. eigenvalues -- 2.97884 3.84652 3.91472 4.14909 4.19704 Alpha virt. eigenvalues -- 4.28637 4.30468 4.33075 4.43007 4.47599 Alpha virt. eigenvalues -- 4.57127 4.68540 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.059310 0.371501 -0.041319 0.003159 -0.000102 0.000001 2 C 0.371501 4.980704 0.380661 -0.032255 0.003627 -0.000096 3 C -0.041319 0.380661 5.082696 0.363079 -0.046004 0.004375 4 C 0.003159 -0.032255 0.363079 4.864866 0.366669 -0.032238 5 C -0.000102 0.003627 -0.046004 0.366669 5.232500 0.321050 6 C 0.000001 -0.000096 0.004375 -0.032238 0.321050 4.736230 7 C 0.000000 0.000001 -0.000036 0.002924 -0.035356 0.398273 8 C 0.000000 0.000000 0.000001 -0.000110 0.005536 -0.041144 9 H 0.000000 0.000000 0.000000 0.000001 -0.000092 0.004671 10 H 0.000000 0.000000 0.000000 -0.000004 0.000339 -0.007102 11 H 0.000000 0.000000 0.000000 -0.000002 -0.000003 -0.005760 12 C 0.000000 0.000000 -0.000001 0.000344 -0.001970 -0.043137 13 H 0.000000 0.000000 0.000000 -0.000004 -0.000043 0.004597 14 H 0.000000 0.000000 0.000000 -0.000032 -0.001387 -0.005937 15 H 0.000000 0.000000 0.000005 0.000050 0.003727 -0.005192 16 H 0.000000 0.000000 -0.000006 -0.000164 -0.010993 -0.041766 17 O 0.000000 0.000001 0.000532 0.003517 -0.058993 0.255099 18 H 0.000000 0.000006 0.000579 -0.000105 -0.006056 -0.023073 19 H 0.000000 0.000000 0.000193 -0.003019 -0.071205 0.360381 20 H 0.000001 0.000118 -0.005548 -0.039860 0.340549 -0.023027 21 H 0.000001 -0.000069 -0.000945 -0.033063 0.356284 -0.030679 22 H 0.000053 -0.004866 -0.051098 0.375098 -0.040144 -0.005558 23 N 0.000232 -0.006540 -0.056493 0.299215 -0.056136 0.001663 24 H -0.000005 -0.000416 -0.003200 -0.037795 -0.004834 -0.001038 25 H -0.000181 0.003155 -0.003387 -0.035803 0.006229 0.000242 26 H -0.002787 -0.041974 0.358006 -0.033977 -0.005612 -0.000146 27 H -0.002861 -0.040442 0.356029 -0.034413 -0.001676 0.000073 28 H -0.037523 0.376964 -0.042442 -0.002442 0.000034 -0.000002 29 H -0.037161 0.364231 -0.041217 -0.005521 0.000083 0.000001 30 H 0.372614 -0.028282 0.004022 -0.000126 0.000001 0.000000 31 H 0.378876 -0.034839 -0.004521 0.000022 -0.000004 0.000000 32 H 0.377714 -0.034852 -0.004435 0.000069 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 3 C -0.000036 0.000001 0.000000 0.000000 0.000000 -0.000001 4 C 0.002924 -0.000110 0.000001 -0.000004 -0.000002 0.000344 5 C -0.035356 0.005536 -0.000092 0.000339 -0.000003 -0.001970 6 C 0.398273 -0.041144 0.004671 -0.007102 -0.005760 -0.043137 7 C 4.911721 0.376009 -0.030133 -0.028406 -0.035934 0.356804 8 C 0.376009 5.112289 0.366506 0.372335 0.369688 -0.051961 9 H -0.030133 0.366506 0.595896 -0.028832 -0.033582 -0.004271 10 H -0.028406 0.372335 -0.028832 0.534109 -0.028457 0.005048 11 H -0.035934 0.369688 -0.033582 -0.028457 0.595393 -0.005590 12 C 0.356804 -0.051961 -0.004271 0.005048 -0.005590 5.134136 13 H -0.028118 -0.004539 0.004403 -0.000026 -0.000255 0.371324 14 H -0.034691 -0.005009 -0.000220 -0.000044 0.004925 0.369694 15 H -0.028584 0.005098 -0.000044 -0.000179 -0.000029 0.367800 16 H 0.363695 -0.045731 -0.004050 -0.002320 0.005847 -0.043314 17 O -0.050136 -0.004927 0.000209 0.012194 -0.000129 0.002701 18 H 0.006430 0.000272 0.000008 -0.000303 -0.000060 -0.000269 19 H -0.053506 -0.009467 -0.000136 0.000318 0.005848 -0.002783 20 H -0.001126 -0.000228 0.000000 -0.000014 0.000006 0.000516 21 H -0.008929 0.000109 -0.000008 0.000000 0.000016 -0.001324 22 H -0.000140 -0.000013 0.000000 -0.000001 0.000000 0.000001 23 N 0.000136 0.000005 0.000000 0.000004 -0.000001 0.000002 24 H -0.000034 -0.000001 0.000000 0.000000 0.000000 -0.000004 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H -0.000001 0.000000 0.000000 0.000000 0.000000 -0.000001 27 H -0.000012 0.000000 0.000000 0.000000 0.000000 -0.000001 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 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 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000001 0.000006 3 C 0.000000 0.000000 0.000005 -0.000006 0.000532 0.000579 4 C -0.000004 -0.000032 0.000050 -0.000164 0.003517 -0.000105 5 C -0.000043 -0.001387 0.003727 -0.010993 -0.058993 -0.006056 6 C 0.004597 -0.005937 -0.005192 -0.041766 0.255099 -0.023073 7 C -0.028118 -0.034691 -0.028584 0.363695 -0.050136 0.006430 8 C -0.004539 -0.005009 0.005098 -0.045731 -0.004927 0.000272 9 H 0.004403 -0.000220 -0.000044 -0.004050 0.000209 0.000008 10 H -0.000026 -0.000044 -0.000179 -0.002320 0.012194 -0.000303 11 H -0.000255 0.004925 -0.000029 0.005847 -0.000129 -0.000060 12 C 0.371324 0.369694 0.367800 -0.043314 0.002701 -0.000269 13 H 0.575978 -0.031889 -0.030304 -0.003256 -0.000049 0.000005 14 H -0.031889 0.588183 -0.032255 0.005892 -0.000008 -0.000003 15 H -0.030304 -0.032255 0.579128 -0.003463 0.000011 -0.000004 16 H -0.003256 0.005892 -0.003463 0.637053 0.001999 -0.000281 17 O -0.000049 -0.000008 0.000011 0.001999 8.324673 0.222395 18 H 0.000005 -0.000003 -0.000004 -0.000281 0.222395 0.351836 19 H -0.000150 0.006278 -0.000008 0.008187 -0.040700 -0.006750 20 H 0.000051 0.000794 0.000276 0.000278 0.003339 -0.000335 21 H -0.000087 0.000254 0.001940 0.007932 0.001421 -0.000285 22 H 0.000000 0.000000 -0.000003 0.000092 0.010791 -0.003079 23 N 0.000000 0.000000 0.000002 -0.000001 -0.022657 0.043448 24 H 0.000000 0.000001 -0.000001 0.000001 0.000756 -0.001115 25 H 0.000000 0.000000 0.000000 0.000000 0.000242 -0.000702 26 H 0.000000 0.000000 -0.000002 0.000000 -0.000001 -0.000005 27 H 0.000000 0.000000 0.000002 0.000001 0.000012 -0.000047 28 H 0.000000 0.000000 0.000000 0.000000 -0.000001 -0.000004 29 H 0.000000 0.000000 0.000000 0.000000 0.000001 -0.000016 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 19 20 21 22 23 24 1 C 0.000000 0.000001 0.000001 0.000053 0.000232 -0.000005 2 C 0.000000 0.000118 -0.000069 -0.004866 -0.006540 -0.000416 3 C 0.000193 -0.005548 -0.000945 -0.051098 -0.056493 -0.003200 4 C -0.003019 -0.039860 -0.033063 0.375098 0.299215 -0.037795 5 C -0.071205 0.340549 0.356284 -0.040144 -0.056136 -0.004834 6 C 0.360381 -0.023027 -0.030679 -0.005558 0.001663 -0.001038 7 C -0.053506 -0.001126 -0.008929 -0.000140 0.000136 -0.000034 8 C -0.009467 -0.000228 0.000109 -0.000013 0.000005 -0.000001 9 H -0.000136 0.000000 -0.000008 0.000000 0.000000 0.000000 10 H 0.000318 -0.000014 0.000000 -0.000001 0.000004 0.000000 11 H 0.005848 0.000006 0.000016 0.000000 -0.000001 0.000000 12 C -0.002783 0.000516 -0.001324 0.000001 0.000002 -0.000004 13 H -0.000150 0.000051 -0.000087 0.000000 0.000000 0.000000 14 H 0.006278 0.000794 0.000254 0.000000 0.000000 0.000001 15 H -0.000008 0.000276 0.001940 -0.000003 0.000002 -0.000001 16 H 0.008187 0.000278 0.007932 0.000092 -0.000001 0.000001 17 O -0.040700 0.003339 0.001421 0.010791 -0.022657 0.000756 18 H -0.006750 -0.000335 -0.000285 -0.003079 0.043448 -0.001115 19 H 0.703216 -0.002133 0.006639 0.000365 0.003982 0.000323 20 H -0.002133 0.625551 -0.035755 0.006448 -0.003566 0.003964 21 H 0.006639 -0.035755 0.596991 -0.005121 0.004382 -0.000115 22 H 0.000365 0.006448 -0.005121 0.607893 -0.051004 0.007297 23 N 0.003982 -0.003566 0.004382 -0.051004 6.975104 0.302821 24 H 0.000323 0.003964 -0.000115 0.007297 0.302821 0.458801 25 H -0.000093 -0.000133 -0.000208 -0.003602 0.310197 -0.031758 26 H -0.000023 0.006020 -0.000280 0.006050 -0.004065 0.005223 27 H -0.000001 -0.000072 0.003501 -0.001391 0.005224 -0.000013 28 H 0.000000 0.000012 -0.000005 0.005798 -0.000253 0.000069 29 H -0.000001 0.000005 -0.000003 0.000065 0.005836 0.000576 30 H 0.000000 0.000000 0.000000 0.000003 0.000005 0.000000 31 H 0.000000 0.000001 -0.000001 -0.000001 -0.000004 0.000000 32 H 0.000000 -0.000001 0.000000 0.000008 0.000000 -0.000001 25 26 27 28 29 30 1 C -0.000181 -0.002787 -0.002861 -0.037523 -0.037161 0.372614 2 C 0.003155 -0.041974 -0.040442 0.376964 0.364231 -0.028282 3 C -0.003387 0.358006 0.356029 -0.042442 -0.041217 0.004022 4 C -0.035803 -0.033977 -0.034413 -0.002442 -0.005521 -0.000126 5 C 0.006229 -0.005612 -0.001676 0.000034 0.000083 0.000001 6 C 0.000242 -0.000146 0.000073 -0.000002 0.000001 0.000000 7 C 0.000000 -0.000001 -0.000012 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 -0.000001 -0.000001 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 -0.000002 0.000002 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 17 O 0.000242 -0.000001 0.000012 -0.000001 0.000001 0.000000 18 H -0.000702 -0.000005 -0.000047 -0.000004 -0.000016 0.000000 19 H -0.000093 -0.000023 -0.000001 0.000000 -0.000001 0.000000 20 H -0.000133 0.006020 -0.000072 0.000012 0.000005 0.000000 21 H -0.000208 -0.000280 0.003501 -0.000005 -0.000003 0.000000 22 H -0.003602 0.006050 -0.001391 0.005798 0.000065 0.000003 23 N 0.310197 -0.004065 0.005224 -0.000253 0.005836 0.000005 24 H -0.031758 0.005223 -0.000013 0.000069 0.000576 0.000000 25 H 0.437972 -0.000109 0.000029 0.000189 0.006764 0.000007 26 H -0.000109 0.624338 -0.035942 0.006026 -0.005061 -0.000035 27 H 0.000029 -0.035942 0.612656 -0.004877 0.006467 0.000018 28 H 0.000189 0.006026 -0.004877 0.604856 -0.040731 -0.002633 29 H 0.006764 -0.005061 0.006467 -0.040731 0.628793 -0.002360 30 H 0.000007 -0.000035 0.000018 -0.002633 -0.002360 0.573860 31 H 0.000005 -0.000377 0.004908 -0.004494 0.005202 -0.030804 32 H 0.000006 0.004742 -0.000377 0.005172 -0.004577 -0.031041 31 32 1 C 0.378876 0.377714 2 C -0.034839 -0.034852 3 C -0.004521 -0.004435 4 C 0.000022 0.000069 5 C -0.000004 0.000000 6 C 0.000000 0.000000 7 C 0.000000 0.000000 8 C 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.000000 0.000000 14 H 0.000000 0.000000 15 H 0.000000 0.000000 16 H 0.000000 0.000000 17 O 0.000000 0.000000 18 H 0.000000 0.000000 19 H 0.000000 0.000000 20 H 0.000001 -0.000001 21 H -0.000001 0.000000 22 H -0.000001 0.000008 23 N -0.000004 0.000000 24 H 0.000000 -0.000001 25 H 0.000005 0.000006 26 H -0.000377 0.004742 27 H 0.004908 -0.000377 28 H -0.004494 0.005172 29 H 0.005202 -0.004577 30 H -0.030804 -0.031041 31 H 0.572636 -0.032335 32 H -0.032335 0.576964 Mulliken charges: 1 1 C -0.441522 2 C -0.256337 3 C -0.249527 4 C 0.011923 5 C -0.296018 6 C 0.179241 7 C -0.080853 8 C -0.444716 9 H 0.129672 10 H 0.171342 11 H 0.128079 12 C -0.453744 13 H 0.142363 14 H 0.135456 15 H 0.142030 16 H 0.124369 17 O -0.662292 18 H 0.417515 19 H 0.094245 20 H 0.123870 21 H 0.137408 22 H 0.146059 23 N -0.751538 24 H 0.300498 25 H 0.310942 26 H 0.119995 27 H 0.133202 28 H 0.136287 29 H 0.118624 30 H 0.144751 31 H 0.145731 32 H 0.142944 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008096 2 C -0.001426 3 C 0.003671 4 C 0.157982 5 C -0.034740 6 C 0.273487 7 C 0.043516 8 C -0.015623 12 C -0.033896 17 O -0.244777 23 N -0.140098 APT charges: 1 1 C 0.094777 2 C 0.118614 3 C 0.049995 4 C 0.344875 5 C 0.002827 6 C 0.484669 7 C 0.119354 8 C 0.053259 9 H -0.047984 10 H 0.014468 11 H -0.031196 12 C 0.062403 13 H -0.032117 14 H -0.025482 15 H -0.026968 16 H -0.070747 17 O -0.686136 18 H 0.343046 19 H -0.106847 20 H -0.044208 21 H -0.034348 22 H -0.046378 23 N -0.487592 24 H 0.128604 25 H 0.131232 26 H -0.055065 27 H -0.045206 28 H -0.052598 29 H -0.054835 30 H -0.044457 31 H -0.027782 32 H -0.028176 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.005637 2 C 0.011181 3 C -0.050276 4 C 0.298497 5 C -0.075730 6 C 0.377822 7 C 0.048607 8 C -0.011453 12 C -0.022164 17 O -0.343090 23 N -0.227756 Electronic spatial extent (au): = 3177.8234 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7835 Y= 0.8811 Z= 1.4135 Tot= 3.2438 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.3685 YY= -73.5460 ZZ= -70.4302 XY= -5.1264 XZ= -0.3054 YZ= -2.4394 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2536 YY= -1.4311 ZZ= 1.6847 XY= -5.1264 XZ= -0.3054 YZ= -2.4394 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.3708 YYY= -13.2673 ZZZ= 5.9678 XYY= 9.1168 XXY= -3.2702 XXZ= 1.6260 XZZ= 4.1220 YZZ= -3.0515 YYZ= 0.9177 XYZ= 1.5301 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3617.4292 YYYY= -534.6230 ZZZZ= -191.8272 XXXY= -36.9201 XXXZ= 12.2335 YYYX= -6.6892 YYYZ= -5.3632 ZZZX= 8.7736 ZZZY= -6.1361 XXYY= -692.4001 XXZZ= -626.3769 YYZZ= -124.0653 XXYZ= -12.8026 YYXZ= 3.9885 ZZXY= -1.8282 N-N= 6.704252013157D+02 E-N=-2.467625723861D+03 KE= 4.808563071190D+02 Exact polarizability: 131.689 -1.294 99.795 0.248 -0.334 92.642 Approx polarizability: 144.127 -2.245 142.142 1.185 0.223 144.462 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0007 0.0003 0.0011 6.8414 10.4358 16.7160 Low frequencies --- 45.9153 71.0023 84.7805 Diagonal vibrational polarizability: 23.7486963 15.1175695 9.3073394 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 -- 45.7962 70.9721 84.7695 Red. masses -- 2.9113 2.2415 2.3622 Frc consts -- 0.0036 0.0067 0.0100 IR Inten -- 0.0600 0.6942 0.1177 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.19 0.03 -0.07 -0.06 -0.06 0.15 -0.13 2 6 0.03 0.02 0.06 0.01 -0.06 0.13 0.02 0.02 0.15 3 6 0.00 0.00 -0.05 0.01 0.02 -0.05 -0.02 -0.03 0.05 4 6 0.01 -0.02 -0.10 0.00 0.03 0.00 0.00 -0.06 0.02 5 6 0.00 -0.02 -0.17 0.00 0.04 -0.08 0.01 -0.07 0.03 6 6 0.01 -0.01 -0.06 0.02 0.02 -0.06 -0.01 -0.04 -0.01 7 6 -0.03 -0.02 0.04 -0.02 0.01 0.02 0.02 0.02 -0.01 8 6 -0.02 0.00 0.25 0.02 -0.05 -0.01 -0.02 0.09 0.02 9 1 -0.07 -0.03 0.30 -0.02 -0.05 0.08 0.01 0.12 0.00 10 1 -0.08 -0.05 0.32 0.03 0.00 -0.10 -0.07 0.06 0.05 11 1 0.10 0.09 0.29 0.07 -0.16 -0.02 -0.04 0.13 0.02 12 6 0.06 0.03 -0.04 -0.05 -0.06 0.14 0.10 0.04 -0.03 13 1 0.01 0.00 0.04 -0.08 -0.06 0.21 0.11 0.07 -0.02 14 1 0.21 0.12 -0.02 0.00 -0.15 0.13 0.12 0.07 -0.02 15 1 0.04 0.02 -0.21 -0.08 -0.01 0.16 0.13 0.00 -0.06 16 1 -0.16 -0.10 0.00 -0.06 0.10 0.03 0.03 -0.01 -0.01 17 8 -0.04 -0.02 -0.05 0.02 0.04 -0.10 -0.03 -0.02 -0.05 18 1 -0.02 -0.02 -0.08 -0.01 0.01 -0.09 -0.04 -0.05 -0.07 19 1 0.10 0.01 -0.04 0.06 -0.03 -0.06 -0.03 -0.07 -0.02 20 1 0.01 0.07 -0.24 -0.02 0.08 -0.12 0.00 -0.09 0.06 21 1 -0.02 -0.10 -0.23 0.00 -0.02 -0.12 0.02 -0.04 0.06 22 1 0.06 -0.03 -0.09 0.02 -0.04 0.03 0.02 -0.03 0.00 23 7 -0.02 0.00 -0.09 -0.03 0.10 0.07 0.01 -0.10 -0.02 24 1 -0.05 0.01 -0.09 -0.07 0.17 0.05 0.00 -0.14 -0.01 25 1 -0.02 0.00 -0.06 -0.02 0.10 0.15 0.01 -0.09 -0.04 26 1 -0.08 0.03 -0.06 -0.03 0.17 -0.12 -0.08 0.02 0.03 27 1 0.03 -0.02 -0.08 0.07 -0.08 -0.18 -0.02 -0.07 0.01 28 1 0.12 0.03 0.05 0.02 -0.28 0.24 0.02 -0.20 0.25 29 1 -0.03 0.01 0.07 -0.02 0.10 0.32 0.13 0.19 0.32 30 1 0.03 0.04 0.27 0.02 -0.14 0.12 -0.01 0.20 -0.01 31 1 0.07 0.04 0.19 0.07 -0.26 -0.27 -0.17 -0.05 -0.34 32 1 -0.09 0.02 0.20 0.00 0.18 -0.18 -0.08 0.43 -0.26 4 5 6 A A A Frequencies -- 97.2760 108.1495 151.0113 Red. masses -- 3.0917 2.6164 2.4764 Frc consts -- 0.0172 0.0180 0.0333 IR Inten -- 1.7905 1.7297 2.6142 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 -0.10 -0.04 0.09 0.01 0.02 0.03 -0.08 2 6 -0.04 -0.01 -0.03 0.01 0.04 -0.12 0.04 0.00 0.04 3 6 0.01 0.02 0.16 -0.01 -0.05 0.00 0.04 -0.04 0.19 4 6 0.00 0.05 0.10 0.01 -0.09 0.06 0.03 0.00 -0.01 5 6 -0.01 0.04 0.07 0.01 -0.07 -0.10 0.03 0.03 -0.17 6 6 0.01 -0.01 -0.06 0.01 -0.04 -0.06 0.02 0.07 -0.02 7 6 -0.02 -0.04 -0.02 0.02 0.02 -0.01 -0.01 0.03 -0.01 8 6 0.00 -0.06 0.16 -0.01 0.07 -0.03 0.04 -0.05 -0.01 9 1 -0.04 -0.14 0.15 0.00 0.13 0.02 -0.01 -0.05 0.07 10 1 0.00 -0.12 0.27 -0.07 0.09 -0.10 0.06 0.00 -0.10 11 1 0.07 0.07 0.20 0.01 0.01 -0.04 0.10 -0.14 -0.02 12 6 0.00 0.01 -0.12 0.10 -0.01 0.09 -0.07 0.00 0.03 13 1 -0.05 -0.05 -0.08 0.09 0.03 0.17 -0.09 -0.03 0.03 14 1 0.11 0.11 -0.10 0.16 -0.08 0.08 -0.09 -0.04 0.02 15 1 -0.04 0.02 -0.27 0.10 -0.02 0.08 -0.10 0.04 0.06 16 1 -0.10 -0.13 -0.04 0.00 0.08 0.00 -0.03 0.06 0.00 17 8 0.08 0.07 -0.19 -0.04 -0.03 -0.08 -0.03 0.00 0.11 18 1 0.03 0.01 -0.18 -0.09 -0.09 -0.05 0.02 0.06 0.10 19 1 -0.01 -0.14 -0.09 0.03 -0.05 -0.06 0.08 0.18 0.02 20 1 -0.08 -0.01 0.12 -0.01 0.02 -0.18 0.03 0.18 -0.30 21 1 0.03 0.09 0.10 0.05 -0.18 -0.17 0.04 -0.14 -0.28 22 1 0.02 0.09 0.09 0.05 -0.21 0.12 0.16 0.03 -0.03 23 7 -0.05 0.02 0.06 -0.04 0.05 0.20 -0.09 -0.05 -0.07 24 1 -0.10 -0.02 0.07 -0.13 0.18 0.15 -0.19 -0.09 -0.05 25 1 -0.03 0.03 0.09 -0.01 0.06 0.36 -0.09 -0.05 0.00 26 1 0.08 -0.11 0.22 0.03 -0.08 0.02 0.03 -0.24 0.28 27 1 0.00 0.11 0.27 -0.09 -0.02 0.04 0.07 0.10 0.35 28 1 -0.17 0.07 -0.06 0.01 0.19 -0.19 -0.06 0.04 0.02 29 1 0.01 -0.07 -0.11 0.05 -0.07 -0.24 0.13 -0.03 -0.01 30 1 -0.04 -0.10 -0.28 -0.02 0.18 -0.15 0.01 0.07 -0.26 31 1 -0.05 0.00 -0.02 -0.12 0.24 0.18 -0.12 0.07 -0.03 32 1 0.17 -0.16 -0.07 -0.02 -0.11 0.10 0.16 -0.02 -0.07 7 8 9 A A A Frequencies -- 193.9209 223.8007 230.0766 Red. masses -- 2.8591 1.1767 2.0821 Frc consts -- 0.0633 0.0347 0.0649 IR Inten -- 0.7833 0.2505 0.2478 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.11 -0.03 0.04 -0.02 -0.01 -0.13 0.00 0.01 2 6 -0.08 0.07 0.04 0.00 0.03 0.01 -0.09 -0.03 -0.01 3 6 -0.03 0.15 0.09 0.01 0.04 0.01 -0.06 -0.02 -0.01 4 6 0.00 0.10 -0.01 0.02 0.01 0.01 -0.06 0.02 -0.02 5 6 -0.06 -0.02 -0.05 -0.01 -0.02 0.01 0.00 0.05 0.02 6 6 -0.02 -0.09 -0.01 -0.02 -0.02 -0.01 0.03 0.02 0.00 7 6 0.01 -0.05 -0.01 -0.01 -0.01 -0.01 0.06 0.00 -0.03 8 6 -0.08 0.08 -0.05 -0.02 0.01 0.02 0.10 -0.05 -0.01 9 1 0.01 0.13 -0.17 -0.11 0.21 0.46 -0.01 0.07 0.36 10 1 -0.12 0.03 0.03 -0.23 0.18 -0.35 -0.01 0.11 -0.33 11 1 -0.20 0.17 -0.06 0.27 -0.36 0.01 0.36 -0.39 -0.02 12 6 0.16 -0.05 0.04 -0.01 0.01 -0.03 0.13 -0.01 -0.01 13 1 0.08 -0.04 0.26 0.15 0.14 -0.26 0.05 -0.04 0.17 14 1 0.40 -0.08 0.06 -0.30 0.01 -0.06 0.36 0.00 0.02 15 1 0.12 -0.05 -0.13 0.13 -0.10 0.19 0.08 0.02 -0.18 16 1 0.02 -0.03 -0.01 -0.02 -0.02 -0.01 0.04 0.00 -0.03 17 8 -0.01 -0.12 0.05 -0.05 -0.02 -0.01 0.09 0.00 0.05 18 1 0.05 -0.05 0.02 -0.04 -0.03 -0.03 0.09 0.04 0.10 19 1 -0.01 -0.04 0.00 -0.02 -0.02 -0.01 0.00 0.06 0.00 20 1 -0.13 0.02 -0.08 -0.02 -0.03 0.01 0.01 0.01 0.06 21 1 -0.11 -0.06 -0.08 -0.01 -0.01 0.01 0.00 0.09 0.05 22 1 0.10 0.13 -0.03 0.03 0.01 0.01 -0.09 0.04 -0.02 23 7 0.03 0.06 -0.06 0.04 0.01 0.01 -0.09 0.01 -0.03 24 1 -0.02 0.03 -0.04 0.05 0.00 0.01 -0.11 0.00 -0.02 25 1 0.06 0.11 -0.05 0.05 0.02 -0.01 -0.10 0.00 -0.02 26 1 -0.05 0.07 0.12 0.00 0.03 0.01 -0.05 -0.02 -0.01 27 1 -0.01 0.19 0.14 0.00 0.03 0.01 -0.05 -0.01 -0.01 28 1 -0.18 0.07 0.05 -0.01 0.03 0.01 -0.08 -0.03 -0.02 29 1 -0.13 0.06 0.04 -0.01 0.03 0.01 -0.09 -0.04 -0.01 30 1 -0.05 -0.27 -0.10 0.01 -0.07 -0.03 -0.09 0.04 0.09 31 1 0.15 -0.10 -0.03 0.07 -0.01 0.00 -0.12 -0.03 -0.02 32 1 0.21 -0.13 -0.04 0.09 -0.03 -0.01 -0.21 0.05 0.00 10 11 12 A A A Frequencies -- 249.4602 253.4655 293.1786 Red. masses -- 1.1229 1.3148 2.2995 Frc consts -- 0.0412 0.0498 0.1165 IR Inten -- 0.0372 0.5643 3.6630 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 0.06 0.01 0.00 -0.10 -0.06 0.00 2 6 0.00 0.03 -0.08 0.05 0.01 -0.01 -0.14 0.03 0.02 3 6 0.01 0.00 0.05 0.03 -0.01 0.00 -0.09 0.05 0.04 4 6 0.01 0.00 0.01 0.02 -0.02 0.03 0.01 -0.04 0.04 5 6 0.00 0.00 -0.01 0.00 -0.01 0.03 0.01 -0.04 -0.08 6 6 0.00 0.00 0.00 -0.04 0.02 -0.01 0.02 0.04 -0.01 7 6 0.00 0.00 0.00 -0.04 0.02 -0.03 0.03 0.05 0.01 8 6 0.00 0.00 0.00 -0.03 -0.01 -0.02 0.09 -0.03 0.00 9 1 0.00 0.00 -0.02 -0.08 0.06 0.16 0.06 -0.12 -0.05 10 1 0.00 -0.01 0.02 -0.09 0.07 -0.19 0.19 -0.04 0.05 11 1 -0.02 0.02 0.00 0.09 -0.18 -0.03 0.08 0.00 0.00 12 6 0.00 0.00 0.00 -0.04 0.01 -0.01 -0.03 0.05 0.01 13 1 0.01 0.01 -0.03 -0.31 -0.20 0.36 -0.04 0.01 -0.02 14 1 -0.04 0.00 0.00 0.46 0.05 0.04 -0.04 0.05 0.01 15 1 0.01 -0.01 0.03 -0.27 0.18 -0.42 -0.05 0.08 0.02 16 1 0.00 0.00 0.00 -0.07 0.03 -0.03 0.03 0.06 0.01 17 8 -0.01 0.00 0.00 -0.06 0.01 0.01 -0.01 0.03 -0.03 18 1 0.00 0.00 -0.01 -0.07 0.00 0.01 -0.08 -0.03 0.00 19 1 0.00 0.00 0.00 -0.07 0.04 -0.02 0.06 0.03 -0.01 20 1 0.00 0.01 -0.02 -0.02 -0.03 0.05 0.00 0.11 -0.20 21 1 0.01 -0.02 -0.02 0.04 0.01 0.05 0.05 -0.20 -0.19 22 1 0.03 0.00 0.01 0.00 -0.01 0.03 0.06 -0.08 0.06 23 7 -0.01 -0.01 0.01 0.06 -0.02 0.02 0.17 -0.05 0.05 24 1 -0.05 -0.01 0.01 0.16 -0.04 0.03 0.60 -0.09 0.07 25 1 -0.01 0.00 0.04 0.03 -0.05 -0.06 0.05 -0.17 -0.31 26 1 0.05 -0.12 0.10 0.04 0.00 -0.01 -0.10 0.04 0.04 27 1 -0.03 0.08 0.15 0.02 -0.02 -0.01 -0.13 0.05 0.04 28 1 -0.02 0.13 -0.13 0.06 0.01 -0.01 -0.19 0.04 0.01 29 1 0.00 -0.05 -0.17 0.05 0.01 -0.01 -0.18 0.02 0.01 30 1 0.06 -0.12 0.55 0.05 0.00 0.03 -0.13 -0.11 0.02 31 1 0.33 -0.28 -0.32 0.08 0.00 -0.02 -0.04 -0.06 -0.01 32 1 -0.32 0.36 -0.13 0.04 0.03 -0.01 -0.08 -0.04 0.00 13 14 15 A A A Frequencies -- 317.3237 355.1238 361.5095 Red. masses -- 2.4036 1.6206 2.9191 Frc consts -- 0.1426 0.1204 0.2248 IR Inten -- 0.4234 16.0433 2.3576 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.02 -0.01 0.08 0.02 -0.01 0.12 -0.02 -0.01 2 6 -0.02 0.09 0.01 0.04 0.04 0.00 -0.03 0.15 0.00 3 6 -0.04 0.06 -0.03 0.00 0.00 -0.01 -0.09 0.05 -0.06 4 6 0.00 -0.03 -0.01 -0.04 0.01 0.03 -0.02 -0.10 0.05 5 6 0.00 -0.06 0.04 -0.02 0.04 0.02 0.02 -0.03 -0.02 6 6 0.00 -0.02 0.05 -0.04 0.03 -0.06 0.03 0.01 0.01 7 6 0.06 0.04 0.05 -0.02 0.01 -0.08 0.01 0.00 0.00 8 6 0.16 -0.10 -0.02 0.03 -0.06 0.02 -0.04 0.08 0.01 9 1 0.11 -0.25 -0.09 -0.03 -0.19 -0.02 -0.01 0.18 0.08 10 1 0.37 -0.09 0.01 0.12 -0.10 0.12 -0.16 0.08 -0.03 11 1 0.12 -0.12 -0.03 0.07 0.04 0.04 -0.01 0.05 0.01 12 6 0.03 0.07 -0.02 0.08 -0.03 0.02 -0.07 0.00 0.00 13 1 0.01 0.02 -0.03 0.17 0.14 0.04 -0.12 -0.09 0.02 14 1 0.06 0.15 0.00 0.01 -0.15 0.00 -0.04 -0.01 0.00 15 1 0.01 0.08 -0.09 0.19 -0.13 0.15 -0.13 0.08 -0.01 16 1 0.11 0.02 0.05 -0.07 0.03 -0.08 0.01 0.01 0.00 17 8 -0.17 0.01 -0.02 -0.05 -0.01 0.02 0.19 0.03 0.01 18 1 -0.12 -0.06 -0.18 -0.13 -0.02 0.14 0.17 0.08 0.12 19 1 0.00 -0.05 0.04 -0.08 0.08 -0.06 0.01 0.01 0.01 20 1 0.02 -0.10 0.07 -0.05 -0.02 0.07 0.05 0.07 -0.11 21 1 -0.02 -0.01 0.07 0.04 0.10 0.06 0.05 -0.14 -0.10 22 1 0.02 -0.01 -0.02 -0.07 -0.02 0.05 -0.01 -0.11 0.05 23 7 -0.07 -0.03 -0.02 -0.09 0.00 0.03 -0.11 -0.15 0.02 24 1 -0.49 -0.01 -0.03 0.47 -0.04 0.06 -0.18 -0.23 0.05 25 1 0.08 0.14 0.29 -0.35 -0.33 -0.35 -0.14 -0.20 0.04 26 1 -0.08 0.13 -0.06 0.01 0.04 -0.03 -0.14 0.23 -0.15 27 1 -0.11 0.00 -0.09 -0.03 -0.02 -0.04 -0.26 -0.09 -0.21 28 1 -0.02 0.06 0.02 0.06 0.04 0.00 -0.01 0.11 0.02 29 1 -0.06 0.10 0.02 0.03 0.04 0.00 -0.08 0.15 0.02 30 1 0.00 -0.14 -0.04 0.05 -0.03 -0.01 -0.01 -0.22 -0.04 31 1 0.16 -0.01 0.00 0.11 0.02 -0.01 0.28 0.00 -0.01 32 1 0.17 -0.04 -0.01 0.11 0.01 -0.01 0.26 -0.04 -0.01 16 17 18 A A A Frequencies -- 378.0119 411.5554 468.9934 Red. masses -- 2.0508 2.3192 2.2526 Frc consts -- 0.1727 0.2314 0.2919 IR Inten -- 8.7531 5.9699 2.7653 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 -0.01 0.01 0.00 -0.06 0.00 0.01 2 6 0.04 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.05 -0.04 3 6 0.02 -0.02 0.00 0.01 0.01 0.00 0.08 0.08 -0.03 4 6 -0.02 0.02 0.01 0.00 0.04 -0.02 0.05 0.09 0.17 5 6 -0.04 0.02 -0.04 0.00 -0.02 0.01 0.02 0.06 -0.01 6 6 0.02 -0.04 0.13 0.07 -0.10 0.02 0.03 0.02 0.02 7 6 -0.01 -0.07 0.18 0.14 0.00 0.03 0.05 -0.05 -0.02 8 6 -0.06 -0.06 -0.07 0.10 0.12 0.03 0.00 0.02 0.00 9 1 0.02 0.04 -0.13 0.14 0.23 0.08 0.05 0.11 0.02 10 1 0.00 0.04 -0.25 -0.04 0.11 0.02 -0.12 0.00 0.02 11 1 -0.25 -0.26 -0.15 0.13 0.15 0.04 0.00 0.08 0.02 12 6 0.06 0.06 -0.03 -0.12 -0.01 -0.02 0.02 -0.10 -0.02 13 1 0.08 0.04 -0.12 -0.25 -0.30 -0.07 0.01 -0.11 -0.01 14 1 0.09 0.32 0.00 -0.13 0.01 -0.02 0.00 -0.16 -0.03 15 1 0.10 -0.04 -0.23 -0.31 0.23 -0.01 0.00 -0.07 0.02 16 1 0.07 -0.12 0.18 0.19 0.00 0.03 0.07 -0.09 -0.03 17 8 0.01 0.06 -0.05 -0.04 -0.11 -0.03 -0.10 0.04 0.00 18 1 -0.03 -0.02 -0.07 -0.09 -0.15 -0.01 -0.01 0.01 -0.17 19 1 0.15 -0.15 0.12 0.10 -0.15 0.00 0.07 0.04 0.03 20 1 -0.02 0.18 -0.18 -0.05 -0.08 0.07 -0.11 0.25 -0.16 21 1 -0.14 -0.17 -0.16 -0.07 0.05 0.06 0.05 -0.14 -0.15 22 1 -0.03 0.00 0.02 -0.01 0.02 -0.02 0.08 0.14 0.15 23 7 -0.06 0.02 0.01 -0.11 0.08 0.00 -0.03 -0.09 -0.02 24 1 0.29 0.00 0.03 0.30 0.10 0.00 -0.20 -0.37 0.08 25 1 -0.21 -0.17 -0.22 -0.32 -0.21 -0.22 -0.01 -0.07 -0.05 26 1 0.03 -0.02 0.00 0.01 -0.02 0.02 0.24 0.37 -0.17 27 1 0.02 -0.01 0.00 0.04 0.04 0.03 0.03 -0.13 -0.27 28 1 0.05 0.00 -0.01 0.00 0.00 0.00 -0.03 -0.04 -0.04 29 1 0.04 -0.01 -0.01 -0.01 -0.01 0.00 -0.04 -0.04 -0.03 30 1 0.04 0.03 0.00 0.00 0.02 0.00 0.01 0.10 0.05 31 1 0.02 0.01 0.00 -0.03 0.00 0.00 -0.11 0.01 0.03 32 1 0.02 0.02 0.00 -0.01 0.01 0.00 -0.17 -0.02 0.02 19 20 21 A A A Frequencies -- 485.7646 527.9712 613.2467 Red. masses -- 3.0913 2.4606 2.6617 Frc consts -- 0.4298 0.4041 0.5898 IR Inten -- 7.1378 4.0793 7.2477 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.08 -0.03 0.00 0.04 0.02 0.00 2 6 0.05 -0.06 -0.03 -0.06 0.02 0.00 0.00 0.02 0.00 3 6 0.07 0.03 -0.01 0.05 0.09 0.00 -0.08 -0.09 -0.01 4 6 -0.01 0.08 0.11 0.14 -0.02 -0.01 -0.13 0.02 0.05 5 6 -0.12 -0.03 -0.01 0.18 -0.02 0.01 0.02 0.21 -0.02 6 6 -0.07 -0.09 -0.08 0.08 0.02 -0.09 0.12 0.03 -0.12 7 6 -0.06 0.12 0.02 -0.07 0.00 0.06 0.03 -0.04 0.08 8 6 0.05 -0.02 0.00 -0.10 -0.05 -0.01 -0.01 0.00 0.00 9 1 -0.06 -0.23 -0.02 -0.06 -0.04 -0.09 0.09 0.10 -0.08 10 1 0.29 0.01 -0.01 -0.04 -0.02 -0.07 -0.04 0.03 -0.06 11 1 0.08 -0.10 -0.01 -0.23 -0.13 -0.05 -0.17 -0.05 -0.04 12 6 -0.03 0.20 0.06 -0.01 0.07 0.02 0.00 0.01 0.01 13 1 0.00 0.20 -0.02 0.02 0.10 -0.03 0.01 -0.07 -0.11 14 1 -0.07 0.28 0.06 0.00 0.20 0.03 -0.05 0.16 0.02 15 1 -0.01 0.16 0.03 0.03 -0.01 -0.08 -0.02 0.02 -0.06 16 1 -0.12 0.21 0.03 -0.18 0.05 0.05 -0.07 0.01 0.07 17 8 0.10 -0.17 -0.01 -0.02 -0.07 0.01 -0.05 -0.10 -0.01 18 1 0.19 0.03 0.09 -0.01 -0.03 0.06 -0.21 -0.23 0.10 19 1 -0.11 -0.10 -0.09 0.16 0.05 -0.07 0.32 0.05 -0.10 20 1 -0.30 0.08 -0.08 0.20 -0.28 0.22 -0.11 0.09 0.09 21 1 -0.11 -0.13 -0.09 0.30 0.27 0.20 0.20 0.31 0.04 22 1 0.00 0.12 0.09 0.23 -0.03 -0.01 -0.30 0.03 0.05 23 7 0.00 -0.04 -0.02 -0.07 0.01 0.00 0.05 -0.07 0.02 24 1 -0.12 -0.22 0.05 -0.01 0.01 0.00 -0.02 -0.12 0.04 25 1 0.04 0.02 -0.06 -0.25 -0.25 0.03 0.29 0.28 -0.03 26 1 0.19 0.19 -0.09 0.04 0.17 -0.04 -0.10 -0.09 0.00 27 1 0.07 -0.08 -0.14 0.00 0.02 -0.08 -0.10 -0.08 0.01 28 1 0.05 -0.05 -0.03 -0.12 0.03 0.00 0.05 0.01 0.01 29 1 0.05 -0.05 -0.03 -0.14 0.01 0.00 0.07 0.03 0.00 30 1 0.06 0.11 0.03 -0.07 0.00 0.01 -0.01 -0.07 -0.01 31 1 -0.06 0.02 0.02 -0.09 -0.02 0.00 0.11 0.02 -0.01 32 1 -0.09 0.01 0.02 -0.10 -0.02 0.00 0.10 0.01 0.00 22 23 24 A A A Frequencies -- 730.2052 753.9437 809.1408 Red. masses -- 1.0961 1.1191 2.2952 Frc consts -- 0.3443 0.3748 0.8854 IR Inten -- 106.8975 3.4867 2.1302 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.01 0.00 0.01 -0.01 0.01 0.00 2 6 0.00 0.00 0.00 0.01 -0.01 0.07 -0.03 0.04 0.01 3 6 -0.03 -0.04 -0.01 -0.01 -0.03 0.05 -0.04 -0.09 -0.01 4 6 -0.01 0.00 0.01 0.00 -0.01 -0.01 0.02 0.01 0.04 5 6 0.00 0.02 -0.01 -0.01 -0.01 -0.01 0.13 0.06 0.09 6 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.07 -0.05 0.11 7 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.03 -0.12 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 -0.05 -0.02 9 1 0.02 0.01 -0.01 0.01 0.00 0.00 -0.23 -0.18 0.11 10 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.11 -0.12 0.10 11 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.13 0.05 0.04 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.10 0.01 13 1 0.00 -0.01 -0.02 0.00 -0.01 0.00 -0.03 0.23 0.22 14 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.05 -0.17 -0.01 15 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.11 0.17 16 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.14 -0.06 -0.11 17 8 -0.03 -0.02 0.03 0.00 0.01 0.00 -0.02 -0.07 -0.04 18 1 0.66 0.42 -0.57 0.00 0.00 0.01 0.01 -0.15 -0.18 19 1 0.05 0.03 0.00 0.00 0.00 0.00 0.01 -0.13 0.08 20 1 -0.02 -0.06 0.05 0.01 -0.04 0.02 0.16 0.39 -0.19 21 1 0.04 0.08 0.03 -0.01 0.03 0.02 0.04 -0.31 -0.16 22 1 0.00 -0.03 0.02 0.05 0.02 -0.02 -0.14 0.07 0.01 23 7 0.01 0.02 0.02 0.00 0.02 -0.02 0.00 0.07 -0.05 24 1 0.04 -0.05 0.04 0.04 0.06 -0.03 -0.02 0.02 -0.04 25 1 -0.07 -0.09 -0.06 0.03 0.05 -0.02 -0.04 0.02 -0.06 26 1 -0.05 -0.06 0.00 -0.15 0.32 -0.11 -0.06 -0.08 -0.02 27 1 -0.04 -0.02 0.01 0.08 -0.28 -0.26 -0.09 -0.10 -0.01 28 1 0.02 0.00 0.00 -0.07 0.48 -0.17 0.03 0.04 0.01 29 1 0.01 0.01 0.00 0.05 -0.38 -0.35 0.02 0.03 0.00 30 1 -0.01 -0.03 -0.01 -0.01 0.00 -0.09 -0.10 -0.12 -0.02 31 1 0.03 0.00 0.00 -0.16 -0.15 -0.13 0.08 0.00 -0.02 32 1 0.03 0.00 0.00 0.17 0.20 -0.10 0.09 0.00 0.00 25 26 27 A A A Frequencies -- 855.7947 876.4858 895.1555 Red. masses -- 1.9854 1.6054 2.3518 Frc consts -- 0.8567 0.7267 1.1103 IR Inten -- 6.3424 26.5012 19.7791 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.04 -0.03 0.00 0.04 -0.09 0.00 -0.03 2 6 0.01 0.00 0.04 -0.01 0.03 0.03 -0.02 0.09 0.01 3 6 0.06 0.11 -0.09 0.01 -0.04 -0.07 0.08 -0.07 0.04 4 6 -0.01 0.00 -0.09 0.03 -0.01 0.04 0.08 -0.01 -0.08 5 6 -0.02 0.10 -0.01 0.04 0.00 0.07 0.00 0.15 0.00 6 6 0.01 -0.02 0.05 -0.05 0.02 -0.04 -0.09 -0.02 0.07 7 6 0.00 0.00 -0.03 -0.04 0.01 0.05 -0.09 0.02 0.03 8 6 -0.02 -0.01 -0.01 0.06 0.05 0.02 0.07 0.08 -0.01 9 1 -0.08 -0.06 0.05 0.10 0.06 -0.06 -0.02 -0.07 0.00 10 1 -0.03 -0.04 0.04 0.14 0.10 -0.06 0.26 0.12 -0.01 11 1 0.08 0.03 0.02 -0.05 -0.04 -0.02 0.13 0.01 -0.01 12 6 0.00 0.04 0.00 0.00 -0.08 -0.01 -0.02 -0.07 -0.03 13 1 -0.01 0.06 0.08 0.04 -0.08 -0.12 0.03 0.03 -0.01 14 1 0.01 -0.07 -0.01 -0.01 0.11 0.01 0.05 0.00 -0.01 15 1 -0.01 0.06 0.07 0.04 -0.17 -0.16 0.07 -0.21 -0.13 16 1 0.10 -0.05 -0.03 -0.17 0.11 0.05 -0.03 0.03 0.05 17 8 -0.01 -0.03 -0.02 0.00 -0.03 -0.01 0.00 -0.07 -0.04 18 1 0.06 -0.03 -0.11 -0.03 0.04 0.12 0.06 0.01 -0.03 19 1 0.05 -0.06 0.04 -0.15 0.01 -0.06 -0.08 -0.11 0.04 20 1 0.05 0.07 0.00 -0.01 0.22 -0.11 0.15 0.16 -0.03 21 1 -0.12 0.12 0.01 0.11 -0.24 -0.10 -0.13 0.14 -0.01 22 1 -0.10 -0.09 -0.04 -0.15 0.00 0.04 0.13 0.01 -0.09 23 7 -0.01 -0.13 0.10 0.04 0.07 -0.04 -0.02 -0.08 0.04 24 1 0.03 -0.03 0.07 -0.24 -0.16 0.03 0.18 0.22 -0.06 25 1 0.03 -0.09 0.14 -0.18 -0.23 0.01 0.08 0.03 0.13 26 1 0.01 -0.24 0.07 0.03 -0.27 0.04 0.03 0.16 -0.06 27 1 0.18 0.36 0.19 -0.02 0.12 0.12 0.11 -0.21 -0.14 28 1 0.16 0.20 -0.06 0.21 0.12 -0.03 -0.13 0.02 0.04 29 1 -0.29 -0.15 -0.08 -0.17 -0.04 -0.03 0.22 0.14 0.03 30 1 0.02 0.10 -0.15 -0.12 -0.10 -0.13 -0.23 -0.28 0.08 31 1 -0.34 -0.21 -0.13 -0.12 -0.14 -0.11 0.26 0.10 0.05 32 1 0.16 0.23 -0.10 0.23 0.16 -0.07 -0.06 -0.19 0.06 28 29 30 A A A Frequencies -- 920.1586 940.6208 951.5391 Red. masses -- 1.9279 1.1836 1.4977 Frc consts -- 0.9618 0.6170 0.7990 IR Inten -- 10.6285 3.0042 128.8098 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.01 -0.02 0.00 0.00 0.00 0.04 0.01 -0.02 2 6 0.01 -0.10 -0.02 0.00 0.00 0.00 -0.01 -0.03 0.00 3 6 -0.09 0.10 0.03 0.01 0.01 0.00 -0.05 -0.02 0.02 4 6 -0.04 -0.02 -0.01 0.00 0.00 -0.01 0.06 -0.03 -0.01 5 6 0.09 0.02 0.04 0.01 0.00 0.01 -0.06 0.09 -0.06 6 6 0.00 0.02 0.04 -0.01 0.00 -0.01 -0.02 -0.02 0.05 7 6 -0.08 0.03 0.02 0.01 -0.04 -0.02 -0.01 -0.02 0.00 8 6 0.04 0.06 0.00 0.02 -0.04 -0.07 0.01 0.01 -0.03 9 1 -0.01 -0.04 -0.01 -0.01 0.09 0.15 -0.06 -0.04 0.06 10 1 0.19 0.10 -0.02 -0.38 -0.22 0.18 -0.02 -0.04 0.06 11 1 0.06 -0.01 -0.01 0.28 0.33 0.06 0.15 0.08 0.02 12 6 -0.03 -0.07 -0.03 -0.03 -0.01 0.08 -0.01 0.01 0.00 13 1 0.04 0.09 0.02 0.09 0.05 -0.16 0.00 0.08 0.06 14 1 0.07 -0.01 -0.01 0.01 0.46 0.13 0.03 -0.01 0.00 15 1 0.09 -0.24 -0.14 0.06 -0.21 -0.28 0.02 -0.03 0.00 16 1 -0.09 0.06 0.03 0.14 0.33 0.07 0.15 -0.05 0.02 17 8 0.00 -0.06 -0.02 0.00 0.01 0.00 0.00 -0.01 -0.02 18 1 0.08 -0.01 -0.10 0.00 0.02 0.00 -0.11 -0.06 0.11 19 1 -0.01 -0.04 0.02 -0.05 0.01 -0.02 0.09 -0.06 0.05 20 1 0.21 0.16 -0.08 0.01 0.04 -0.02 0.00 -0.09 0.08 21 1 0.11 -0.14 -0.07 0.02 -0.04 -0.02 -0.10 0.27 0.07 22 1 -0.06 0.01 -0.03 -0.01 0.01 -0.01 0.11 -0.11 0.03 23 7 -0.02 -0.01 0.00 -0.01 -0.01 0.00 0.10 0.06 0.00 24 1 0.09 0.11 -0.04 0.04 0.05 -0.02 -0.40 -0.35 0.13 25 1 0.05 0.09 -0.01 0.02 0.03 0.01 -0.29 -0.47 0.06 26 1 -0.19 0.11 0.03 0.00 0.01 0.00 -0.15 0.01 0.00 27 1 -0.12 0.07 0.01 0.01 0.00 0.00 -0.06 -0.06 -0.03 28 1 -0.20 -0.10 -0.01 -0.01 0.00 0.00 -0.12 -0.03 0.00 29 1 -0.10 -0.11 -0.01 0.01 0.00 0.00 -0.02 -0.03 -0.01 30 1 0.40 0.44 0.07 0.00 0.00 0.00 0.12 0.11 0.05 31 1 -0.16 0.05 0.07 0.00 0.00 0.00 0.03 0.07 0.04 32 1 -0.22 0.02 0.01 -0.01 -0.01 0.00 -0.09 -0.03 0.02 31 32 33 A A A Frequencies -- 957.7825 977.9275 1018.6577 Red. masses -- 1.6416 1.4251 1.5594 Frc consts -- 0.8873 0.8030 0.9534 IR Inten -- 6.3740 2.1476 11.7753 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.02 0.00 0.00 -0.01 0.05 0.01 0.05 2 6 0.00 -0.01 0.01 0.00 0.00 0.00 -0.04 -0.02 -0.05 3 6 0.00 0.02 0.02 0.01 0.01 0.01 -0.06 -0.05 0.01 4 6 0.04 -0.04 -0.06 0.01 -0.01 -0.02 0.09 0.01 0.05 5 6 0.00 0.07 0.08 -0.02 0.00 0.03 0.01 0.06 -0.05 6 6 -0.08 0.03 -0.05 0.00 0.03 -0.01 -0.10 -0.01 0.02 7 6 0.10 -0.02 0.00 -0.02 -0.08 -0.02 0.01 -0.04 0.00 8 6 -0.04 -0.06 0.03 0.11 -0.04 0.03 0.02 -0.01 0.00 9 1 0.06 0.06 -0.05 0.44 0.42 -0.11 0.08 0.07 -0.01 10 1 -0.11 -0.04 -0.03 -0.28 -0.02 -0.09 -0.06 -0.02 0.00 11 1 -0.19 -0.09 -0.01 -0.23 0.05 -0.03 -0.01 0.02 0.00 12 6 0.08 0.02 0.03 -0.07 0.08 0.00 0.01 0.03 0.01 13 1 -0.04 -0.37 -0.20 0.01 0.41 0.27 -0.02 -0.04 0.00 14 1 -0.17 0.08 0.02 0.12 -0.10 0.00 -0.03 0.01 0.01 15 1 -0.16 0.35 0.12 0.11 -0.13 0.06 -0.03 0.09 0.06 16 1 -0.04 0.03 -0.02 -0.14 -0.27 -0.07 0.05 -0.10 0.00 17 8 -0.01 -0.02 -0.01 0.00 -0.02 -0.01 0.01 -0.01 -0.01 18 1 0.04 0.11 0.06 0.02 0.03 0.01 -0.01 0.04 0.07 19 1 -0.30 0.04 -0.08 -0.06 0.03 -0.02 -0.14 -0.02 0.02 20 1 0.03 0.29 -0.11 -0.02 0.07 -0.03 0.11 -0.04 0.03 21 1 -0.04 -0.16 -0.09 -0.03 -0.07 -0.02 -0.01 0.18 0.04 22 1 -0.05 0.03 -0.09 -0.04 0.02 -0.03 0.37 0.06 0.03 23 7 0.02 -0.01 0.01 0.01 0.00 0.00 -0.03 -0.01 -0.03 24 1 -0.01 0.14 -0.06 -0.01 0.05 -0.02 0.17 0.17 -0.08 25 1 -0.10 -0.20 0.16 -0.03 -0.07 0.05 0.12 0.19 -0.01 26 1 -0.15 0.08 0.00 -0.03 0.02 0.00 0.23 -0.02 -0.02 27 1 0.03 -0.04 -0.04 0.04 -0.01 -0.01 -0.45 -0.09 0.02 28 1 -0.19 0.00 0.01 -0.05 0.01 0.00 0.21 -0.14 0.00 29 1 0.03 -0.02 -0.02 0.03 0.00 -0.01 -0.29 0.05 0.08 30 1 0.11 0.11 0.07 0.00 0.00 0.02 0.05 0.08 -0.11 31 1 0.02 0.07 0.06 0.02 0.02 0.01 -0.17 -0.12 -0.07 32 1 -0.15 -0.07 0.03 -0.04 -0.03 0.01 0.19 0.20 -0.06 34 35 36 A A A Frequencies -- 1035.6232 1052.2271 1088.0902 Red. masses -- 1.8947 2.5646 3.0299 Frc consts -- 1.1973 1.6729 2.1135 IR Inten -- 16.0717 1.5248 16.7174 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 0.01 -0.11 -0.18 -0.01 0.04 0.03 0.02 2 6 -0.06 -0.02 -0.01 0.23 0.12 -0.02 -0.10 0.03 -0.01 3 6 -0.03 -0.05 0.00 -0.05 0.05 0.04 0.16 0.00 0.04 4 6 0.12 0.03 -0.03 0.02 -0.10 0.03 -0.08 -0.19 0.04 5 6 -0.10 0.00 0.07 -0.07 0.04 0.02 -0.12 -0.01 0.01 6 6 0.14 -0.04 -0.07 0.04 0.02 -0.01 0.02 0.20 0.05 7 6 -0.02 0.02 -0.01 0.00 0.00 0.01 0.04 0.06 0.06 8 6 -0.02 0.02 0.00 -0.01 0.01 -0.01 -0.04 -0.03 -0.01 9 1 -0.07 -0.08 0.00 -0.05 -0.04 0.02 -0.06 -0.01 0.07 10 1 0.08 0.03 0.00 0.02 0.00 0.02 -0.10 -0.08 0.06 11 1 0.02 -0.03 0.00 0.05 0.01 0.00 0.03 0.05 0.02 12 6 -0.02 -0.02 -0.01 0.00 0.00 -0.01 0.00 -0.03 -0.04 13 1 0.03 0.09 0.02 0.00 0.03 0.02 0.00 0.04 0.06 14 1 0.03 0.00 0.00 0.01 -0.03 -0.01 0.06 -0.16 -0.05 15 1 0.04 -0.10 -0.05 0.01 -0.02 0.00 0.04 -0.07 0.01 16 1 -0.11 0.10 -0.01 0.05 -0.01 0.01 0.30 0.03 0.09 17 8 -0.01 0.05 0.05 0.00 -0.01 0.00 0.01 -0.11 -0.06 18 1 -0.03 -0.06 -0.06 0.01 -0.02 -0.03 0.08 0.04 -0.01 19 1 0.20 -0.03 -0.05 0.13 0.00 0.00 0.22 0.15 0.05 20 1 -0.48 0.13 -0.01 -0.17 0.05 0.02 -0.08 -0.04 0.03 21 1 -0.19 -0.14 -0.02 0.00 0.01 0.00 0.11 0.01 0.01 22 1 0.03 0.26 -0.15 0.02 0.00 -0.02 -0.11 -0.08 -0.01 23 7 0.01 -0.05 0.01 0.01 0.03 -0.05 0.02 0.05 -0.07 24 1 0.10 0.36 -0.15 0.02 0.18 -0.11 0.01 0.26 -0.16 25 1 -0.09 -0.23 0.31 -0.04 -0.04 0.05 -0.03 -0.02 0.05 26 1 0.00 -0.03 -0.02 -0.12 0.11 0.02 0.47 0.11 -0.02 27 1 -0.16 -0.08 -0.02 -0.45 -0.01 0.02 0.07 -0.08 -0.05 28 1 -0.06 -0.06 0.01 0.36 0.07 0.00 -0.18 -0.04 0.03 29 1 -0.17 -0.01 0.02 0.18 0.15 0.03 -0.32 0.07 0.08 30 1 0.06 0.06 -0.02 0.04 0.09 -0.02 0.05 0.07 -0.03 31 1 0.01 0.01 -0.01 -0.41 -0.20 0.00 -0.05 -0.01 -0.01 32 1 0.07 0.07 -0.01 -0.31 -0.10 -0.03 0.07 0.11 -0.02 37 38 39 A A A Frequencies -- 1093.2915 1120.6334 1136.3513 Red. masses -- 2.4428 1.5011 1.9840 Frc consts -- 1.7203 1.1107 1.5095 IR Inten -- 19.2905 1.6666 32.6557 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.02 -0.03 0.05 0.01 0.02 -0.04 -0.03 2 6 0.06 -0.09 -0.04 0.03 -0.09 -0.02 0.00 0.06 0.05 3 6 -0.12 0.04 0.02 -0.06 0.08 0.01 -0.01 -0.08 -0.07 4 6 0.03 0.09 -0.05 -0.02 0.00 0.00 0.09 0.11 0.02 5 6 -0.04 -0.04 0.01 0.03 -0.01 0.01 0.03 -0.04 -0.02 6 6 0.06 0.15 0.07 -0.07 0.01 -0.04 -0.09 0.02 -0.03 7 6 0.05 0.12 0.00 -0.01 -0.06 0.07 0.06 0.10 0.10 8 6 -0.04 -0.07 0.03 0.00 0.03 -0.04 -0.03 -0.06 -0.01 9 1 0.08 0.10 -0.02 -0.11 -0.08 0.08 0.00 0.05 0.07 10 1 -0.17 -0.05 -0.03 0.05 -0.03 0.08 -0.18 -0.11 0.05 11 1 -0.20 -0.04 0.00 0.21 0.08 0.01 -0.02 0.06 0.02 12 6 -0.01 -0.06 -0.03 0.00 0.03 -0.01 -0.02 -0.02 -0.08 13 1 0.03 0.00 -0.03 -0.04 0.03 0.09 -0.02 0.12 0.13 14 1 0.05 -0.05 -0.03 0.01 -0.11 -0.03 0.12 -0.29 -0.10 15 1 0.04 -0.13 -0.08 0.00 0.05 0.09 0.08 -0.12 0.05 16 1 0.00 0.28 0.02 0.27 -0.25 0.07 0.38 0.07 0.15 17 8 0.00 -0.10 -0.06 0.00 0.00 0.00 0.00 -0.01 -0.02 18 1 0.01 -0.04 0.00 0.02 0.16 0.14 0.03 0.24 0.24 19 1 -0.10 0.16 0.04 0.19 -0.06 -0.02 0.05 -0.09 -0.03 20 1 0.18 -0.04 -0.01 -0.09 0.05 -0.02 -0.22 -0.04 0.01 21 1 -0.34 -0.01 0.05 0.40 -0.06 -0.05 0.13 0.00 0.00 22 1 0.29 0.09 -0.04 -0.08 0.18 -0.09 -0.11 0.08 0.03 23 7 0.01 -0.03 0.04 0.02 -0.02 -0.01 -0.03 -0.03 0.02 24 1 -0.04 -0.10 0.07 0.01 0.23 -0.11 0.06 -0.03 0.03 25 1 -0.05 -0.10 0.04 -0.08 -0.18 0.19 0.09 0.12 0.00 26 1 -0.03 0.06 0.00 0.01 0.07 0.02 -0.30 -0.20 0.00 27 1 -0.10 0.02 0.00 0.04 0.09 0.01 0.01 0.02 0.04 28 1 0.33 -0.10 -0.05 0.19 -0.07 -0.04 -0.18 0.13 0.02 29 1 0.23 -0.05 -0.02 0.19 -0.08 -0.03 -0.02 -0.01 -0.03 30 1 -0.20 -0.21 -0.04 -0.18 -0.19 -0.02 0.14 0.14 0.06 31 1 0.15 -0.02 -0.06 0.19 0.02 -0.04 -0.10 0.03 0.06 32 1 0.20 0.01 0.01 0.19 -0.01 0.02 -0.21 -0.07 0.00 40 41 42 A A A Frequencies -- 1172.3806 1188.2266 1204.4983 Red. masses -- 2.4730 2.1755 1.6289 Frc consts -- 2.0027 1.8097 1.3924 IR Inten -- 23.6339 10.3906 5.5505 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.04 0.02 -0.06 0.03 0.00 0.00 0.02 2 6 0.00 0.00 0.06 -0.01 0.10 -0.05 -0.01 0.00 -0.02 3 6 -0.02 -0.03 -0.09 0.01 -0.09 0.08 0.01 0.00 0.02 4 6 0.12 0.05 0.05 -0.10 0.16 -0.09 0.00 -0.01 -0.05 5 6 -0.05 -0.06 0.01 0.05 -0.09 -0.02 -0.02 0.00 0.08 6 6 0.03 0.19 0.06 -0.01 0.06 0.02 0.05 0.02 -0.09 7 6 -0.08 -0.13 -0.03 -0.03 -0.05 0.00 -0.07 -0.03 0.11 8 6 0.01 0.06 -0.04 0.01 0.02 -0.02 0.03 0.00 -0.08 9 1 -0.09 -0.07 0.02 -0.04 -0.03 0.02 -0.05 0.03 0.12 10 1 0.18 0.05 0.03 0.06 0.01 0.02 -0.10 -0.12 0.11 11 1 0.22 0.06 0.00 0.10 0.04 0.00 0.26 0.23 0.01 12 6 0.05 0.03 0.07 0.02 0.01 0.02 0.04 0.02 -0.06 13 1 0.00 -0.16 -0.09 -0.01 -0.07 -0.03 -0.07 -0.10 0.08 14 1 -0.13 0.20 0.07 -0.05 0.06 0.02 -0.04 -0.24 -0.09 15 1 -0.09 0.17 0.02 -0.03 0.07 0.01 -0.03 0.17 0.17 16 1 -0.07 -0.36 -0.07 -0.02 -0.17 -0.02 -0.16 -0.03 0.09 17 8 0.01 -0.07 -0.06 0.00 -0.02 -0.03 -0.02 0.00 0.02 18 1 0.00 -0.07 -0.05 0.01 0.05 0.05 0.02 0.12 0.09 19 1 0.10 0.33 0.10 0.05 0.12 0.04 0.11 -0.17 -0.12 20 1 -0.19 -0.06 0.03 0.16 -0.09 -0.03 0.23 0.12 -0.05 21 1 -0.04 -0.02 0.05 0.04 -0.07 0.00 -0.39 -0.17 -0.01 22 1 0.07 -0.03 0.09 -0.22 0.42 -0.22 0.24 -0.21 0.04 23 7 -0.04 -0.01 -0.01 0.05 -0.03 0.07 -0.02 0.02 0.02 24 1 0.10 0.00 0.00 -0.11 -0.04 0.06 -0.03 -0.23 0.12 25 1 0.09 0.16 -0.03 -0.13 -0.28 0.14 0.07 0.17 -0.19 26 1 -0.28 -0.24 0.02 0.20 0.17 -0.06 0.01 0.04 0.00 27 1 0.05 0.11 0.07 -0.02 -0.24 -0.10 -0.02 -0.05 -0.03 28 1 -0.12 0.13 0.00 0.06 -0.07 0.03 0.01 -0.05 0.00 29 1 0.06 -0.10 -0.07 -0.16 0.21 0.10 -0.01 0.04 0.02 30 1 0.04 0.02 0.07 0.11 0.14 -0.07 0.00 0.00 -0.03 31 1 0.06 0.08 0.05 -0.25 -0.11 -0.01 -0.03 -0.03 -0.02 32 1 -0.12 -0.10 0.02 -0.07 0.10 -0.04 0.03 0.04 -0.01 43 44 45 A A A Frequencies -- 1207.0316 1262.1492 1294.8981 Red. masses -- 1.6457 1.4148 1.2646 Frc consts -- 1.4127 1.3279 1.2493 IR Inten -- 19.2125 3.0479 1.3258 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.01 -0.01 -0.09 0.02 -0.03 0.02 2 6 -0.01 0.00 -0.02 -0.01 0.01 0.12 -0.04 0.04 -0.03 3 6 0.01 -0.01 0.01 -0.03 -0.02 -0.06 -0.05 -0.02 -0.02 4 6 0.00 0.00 -0.04 -0.06 0.02 0.03 -0.01 0.01 -0.01 5 6 -0.01 0.00 0.05 -0.01 0.00 0.00 -0.06 0.01 0.05 6 6 0.00 0.04 -0.09 0.01 -0.01 -0.03 -0.02 -0.01 0.00 7 6 0.13 -0.08 -0.01 0.01 -0.01 0.02 -0.03 0.03 -0.06 8 6 -0.07 0.06 0.03 0.00 0.00 -0.01 0.01 -0.01 0.03 9 1 -0.19 -0.23 -0.06 -0.03 -0.02 0.01 0.08 0.04 -0.05 10 1 0.28 0.12 -0.01 0.01 0.00 0.01 -0.03 0.03 -0.06 11 1 -0.02 -0.22 -0.01 0.02 0.00 0.00 -0.10 -0.03 0.00 12 6 -0.09 0.01 0.04 -0.01 0.01 -0.01 0.01 -0.01 0.02 13 1 0.06 0.27 0.05 -0.01 0.02 0.02 0.02 -0.05 -0.06 14 1 0.14 0.19 0.09 0.02 -0.02 -0.01 -0.04 0.05 0.02 15 1 0.09 -0.24 -0.12 0.01 -0.01 0.02 -0.03 0.01 -0.06 16 1 0.37 -0.27 -0.02 -0.02 0.02 0.01 0.14 -0.01 -0.04 17 8 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.02 0.16 0.13 -0.01 -0.01 -0.01 -0.01 0.02 0.04 19 1 -0.17 0.00 -0.12 -0.03 -0.04 -0.04 0.39 -0.14 0.03 20 1 0.12 0.08 -0.04 0.34 -0.01 -0.03 0.07 0.10 -0.03 21 1 -0.20 -0.09 -0.01 -0.07 -0.01 0.00 0.36 -0.08 -0.03 22 1 0.16 -0.14 0.03 0.31 0.17 -0.04 0.50 -0.07 0.03 23 7 -0.01 0.01 0.02 0.02 -0.01 -0.01 -0.01 0.00 0.00 24 1 -0.01 -0.15 0.08 -0.01 0.14 -0.07 0.00 -0.02 0.01 25 1 0.06 0.12 -0.12 -0.05 -0.12 0.10 0.00 0.01 -0.01 26 1 0.00 0.02 0.00 0.49 -0.10 -0.03 0.02 -0.04 -0.01 27 1 0.00 -0.04 -0.02 -0.09 0.07 0.06 0.48 0.03 -0.03 28 1 0.00 -0.03 0.00 0.23 0.28 -0.02 0.08 -0.04 0.01 29 1 -0.01 0.03 0.02 -0.10 -0.19 -0.09 0.21 0.11 0.01 30 1 0.00 0.01 -0.02 0.08 0.03 0.17 0.08 0.09 -0.05 31 1 -0.03 -0.02 -0.01 0.11 0.19 0.12 -0.11 -0.05 0.01 32 1 0.02 0.03 -0.01 -0.23 -0.21 0.03 -0.03 0.08 -0.03 46 47 48 A A A Frequencies -- 1302.3744 1325.5641 1344.6347 Red. masses -- 1.2773 1.2231 1.3092 Frc consts -- 1.2765 1.2663 1.3946 IR Inten -- 17.2260 5.4888 8.5919 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.03 -0.01 0.02 -0.05 -0.02 0.03 0.02 2 6 0.02 -0.03 0.03 0.00 -0.01 0.01 0.08 -0.01 0.00 3 6 0.04 0.01 0.02 0.02 0.00 0.05 0.06 -0.01 -0.03 4 6 0.01 0.00 -0.03 0.00 -0.01 -0.10 -0.03 0.04 0.00 5 6 0.01 -0.01 0.02 0.00 0.01 0.04 -0.09 -0.01 0.03 6 6 -0.02 0.01 0.00 -0.02 -0.01 0.01 -0.02 -0.02 -0.02 7 6 -0.05 0.05 -0.08 0.00 -0.01 0.01 0.00 -0.04 0.00 8 6 0.01 -0.02 0.03 0.00 0.00 0.00 0.00 0.01 0.02 9 1 0.09 0.06 -0.05 0.01 0.01 0.00 0.02 -0.01 -0.04 10 1 -0.03 0.04 -0.08 0.00 0.00 0.00 0.03 0.03 -0.01 11 1 -0.11 -0.02 0.00 0.00 0.00 0.00 -0.02 -0.04 0.00 12 6 0.02 -0.02 0.05 0.00 0.00 -0.01 0.00 0.02 -0.02 13 1 0.04 -0.09 -0.12 -0.01 0.01 0.03 -0.03 0.01 0.04 14 1 -0.06 0.12 0.05 -0.01 -0.04 -0.01 0.02 -0.05 -0.02 15 1 -0.05 0.02 -0.11 0.00 0.01 0.02 0.02 0.00 0.05 16 1 0.17 -0.16 -0.09 0.05 0.07 0.04 0.08 0.25 0.06 17 8 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.01 18 1 0.04 0.26 0.23 -0.03 -0.16 -0.13 -0.03 -0.17 -0.12 19 1 0.51 -0.35 -0.01 -0.06 0.26 0.07 0.15 0.18 0.04 20 1 0.02 0.01 -0.01 -0.36 0.09 0.00 0.42 0.03 -0.05 21 1 -0.12 -0.04 0.01 0.36 -0.06 -0.03 0.31 -0.05 -0.03 22 1 -0.19 -0.04 -0.01 0.16 -0.08 -0.06 0.19 0.08 -0.03 23 7 0.00 0.01 0.01 -0.01 0.02 0.03 0.00 0.00 0.01 24 1 -0.02 -0.09 0.05 -0.03 -0.22 0.12 0.00 -0.01 0.01 25 1 0.04 0.08 -0.06 0.05 0.13 -0.16 -0.01 -0.03 0.02 26 1 0.04 0.03 0.01 -0.06 0.09 0.01 -0.22 -0.07 0.01 27 1 -0.38 -0.04 0.02 -0.04 -0.10 -0.05 -0.33 -0.01 0.03 28 1 0.02 0.06 -0.01 0.41 0.05 -0.04 -0.47 -0.03 0.03 29 1 -0.21 -0.10 -0.01 -0.43 -0.06 0.03 -0.17 -0.04 0.01 30 1 -0.05 -0.06 0.06 0.00 -0.02 0.08 -0.11 -0.11 -0.03 31 1 0.09 0.06 0.01 0.10 0.11 0.04 0.01 -0.05 -0.06 32 1 -0.01 -0.08 0.03 -0.08 -0.12 0.02 0.06 -0.01 0.03 49 50 51 A A A Frequencies -- 1356.0068 1366.0176 1383.3175 Red. masses -- 1.1626 1.3647 1.3044 Frc consts -- 1.2595 1.5003 1.4706 IR Inten -- 1.8258 0.4144 31.4265 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.03 0.01 -0.01 -0.01 0.00 0.00 0.00 2 6 -0.02 0.00 0.04 -0.04 0.00 0.00 -0.01 0.00 0.00 3 6 -0.02 0.02 -0.03 -0.02 0.01 0.02 0.00 0.00 0.00 4 6 0.01 -0.01 -0.08 0.04 0.00 0.01 0.01 -0.01 0.02 5 6 0.03 0.00 0.02 0.01 -0.01 0.00 0.02 0.00 0.00 6 6 -0.01 -0.01 0.01 -0.02 0.02 0.01 0.02 0.00 -0.07 7 6 -0.01 0.00 0.00 -0.03 -0.14 -0.04 -0.12 0.04 0.01 8 6 0.00 0.00 0.01 -0.01 0.02 0.05 0.02 -0.02 0.03 9 1 0.02 0.01 -0.01 0.09 0.03 -0.13 0.11 0.10 -0.01 10 1 0.01 0.01 -0.01 0.15 0.10 -0.06 0.01 0.05 -0.09 11 1 -0.01 0.00 0.00 0.00 -0.10 0.02 -0.08 0.05 0.02 12 6 0.00 0.00 0.00 0.01 0.03 -0.04 0.03 -0.01 0.01 13 1 0.00 0.00 0.02 -0.04 0.07 0.14 -0.01 -0.09 -0.02 14 1 -0.02 -0.01 -0.01 -0.01 -0.04 -0.05 -0.10 -0.01 0.00 15 1 -0.01 0.01 0.00 -0.02 0.11 0.14 -0.03 0.03 -0.06 16 1 0.07 0.04 0.02 0.21 0.74 0.15 0.75 -0.17 0.09 17 8 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.02 0.01 0.03 18 1 -0.01 -0.04 -0.03 0.01 0.09 0.07 -0.04 -0.31 -0.27 19 1 0.00 0.16 0.05 0.20 0.00 0.03 -0.22 0.13 -0.07 20 1 -0.30 0.05 0.01 0.06 -0.02 0.00 0.08 0.00 -0.01 21 1 0.10 -0.04 -0.02 -0.15 0.00 0.01 -0.21 0.01 0.01 22 1 0.03 0.00 -0.10 -0.25 -0.04 0.03 -0.07 0.06 -0.01 23 7 -0.01 0.01 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 24 1 -0.04 -0.17 0.10 0.02 0.00 0.00 0.01 0.02 -0.01 25 1 0.01 0.06 -0.12 0.02 0.02 0.01 -0.02 -0.03 0.01 26 1 0.52 -0.05 -0.03 0.05 0.04 0.00 -0.03 0.00 0.00 27 1 -0.35 0.04 0.04 0.08 -0.01 -0.01 0.05 0.00 0.00 28 1 -0.32 0.04 0.03 0.21 0.01 -0.01 0.04 0.00 0.00 29 1 0.50 -0.02 -0.07 0.09 0.02 0.00 0.01 0.01 0.00 30 1 0.03 0.03 -0.01 0.05 0.05 0.01 0.01 0.01 0.00 31 1 -0.07 -0.04 0.00 0.00 0.03 0.03 0.01 0.00 0.00 32 1 0.05 0.07 -0.01 -0.02 0.01 -0.02 0.00 0.01 0.00 52 53 54 A A A Frequencies -- 1389.3768 1406.7839 1416.5137 Red. masses -- 1.4123 1.2841 1.4990 Frc consts -- 1.6062 1.4973 1.7722 IR Inten -- 5.1581 16.1897 2.4473 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 0.00 0.00 0.00 0.02 -0.02 0.00 2 6 0.07 0.01 -0.01 -0.01 0.00 -0.01 -0.13 -0.02 0.01 3 6 0.01 -0.01 -0.03 0.02 0.00 -0.01 0.14 0.02 -0.02 4 6 -0.11 -0.02 0.01 -0.05 -0.02 0.03 -0.06 -0.02 0.02 5 6 0.10 0.01 -0.01 0.08 0.01 0.03 0.00 0.00 -0.01 6 6 0.03 0.04 0.03 -0.08 -0.06 -0.03 0.01 0.02 0.01 7 6 -0.04 -0.04 -0.02 0.02 0.02 0.00 0.00 0.00 0.00 8 6 -0.01 0.00 0.02 0.01 0.00 0.00 -0.01 -0.01 0.00 9 1 0.06 0.07 -0.04 -0.02 -0.04 0.00 0.03 0.05 -0.01 10 1 0.10 0.04 -0.04 -0.07 -0.02 0.01 0.06 0.01 -0.01 11 1 0.03 0.01 0.02 -0.03 -0.03 -0.01 0.04 0.03 0.02 12 6 0.02 -0.01 -0.01 -0.01 0.01 0.01 0.00 -0.01 0.00 13 1 0.01 0.06 0.08 0.00 -0.02 -0.04 0.01 0.03 0.02 14 1 -0.05 0.06 -0.01 0.03 -0.05 0.00 0.00 0.04 0.00 15 1 -0.06 0.10 0.05 0.03 -0.05 -0.04 -0.02 0.03 0.02 16 1 0.13 0.18 0.05 -0.04 -0.04 -0.02 -0.02 0.01 0.00 17 8 -0.01 -0.01 -0.01 0.01 0.00 -0.02 0.00 0.00 0.01 18 1 0.02 0.15 0.12 -0.01 0.03 0.03 -0.01 -0.02 -0.01 19 1 -0.19 -0.28 -0.07 0.45 0.65 0.21 -0.05 -0.14 -0.04 20 1 -0.47 -0.01 0.05 -0.10 0.02 0.04 0.01 -0.01 0.00 21 1 -0.16 0.01 0.01 -0.46 -0.06 0.01 0.04 0.01 0.00 22 1 0.50 0.11 -0.05 0.18 0.02 0.01 0.21 0.32 -0.15 23 7 0.02 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 0.02 24 1 -0.05 0.07 -0.04 -0.01 0.08 -0.04 -0.03 -0.02 0.02 25 1 -0.03 -0.06 0.00 -0.02 -0.05 0.03 -0.02 -0.01 -0.04 26 1 -0.08 -0.05 0.00 -0.13 -0.02 0.01 -0.49 -0.10 0.05 27 1 0.07 0.03 0.01 0.03 0.01 0.00 -0.38 -0.03 -0.01 28 1 -0.28 -0.03 0.02 0.03 -0.01 0.00 0.36 0.03 -0.04 29 1 -0.22 -0.02 0.02 0.00 0.01 0.00 0.43 0.04 -0.03 30 1 -0.08 -0.08 -0.02 -0.01 -0.01 -0.01 0.06 0.04 -0.01 31 1 -0.01 -0.04 -0.05 0.00 0.00 0.00 -0.03 0.04 0.06 32 1 0.00 -0.04 0.03 -0.01 0.00 0.00 -0.04 0.07 -0.04 55 56 57 A A A Frequencies -- 1424.1832 1439.0899 1441.8471 Red. masses -- 1.2733 1.2867 1.2380 Frc consts -- 1.5216 1.5700 1.5163 IR Inten -- 2.0318 8.1367 1.5777 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.12 0.08 0.00 2 6 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 -0.01 0.00 3 6 -0.01 0.00 0.00 -0.03 0.01 -0.01 -0.01 0.00 0.00 4 6 0.01 0.01 0.00 0.03 -0.07 0.01 0.01 0.00 0.00 5 6 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 6 6 -0.02 -0.02 -0.01 -0.05 0.03 -0.01 0.00 0.00 0.00 7 6 0.03 0.04 0.01 0.04 -0.01 0.00 0.00 0.00 0.00 8 6 -0.09 -0.07 0.00 -0.06 -0.03 0.00 -0.01 -0.01 0.00 9 1 0.23 0.40 -0.07 0.12 0.20 -0.07 0.03 0.04 -0.01 10 1 0.43 0.08 -0.13 0.24 0.04 -0.05 0.05 0.01 -0.01 11 1 0.35 0.27 0.14 0.22 0.10 0.08 0.04 0.02 0.02 12 6 0.00 -0.07 -0.03 -0.02 0.07 0.04 0.00 0.01 0.01 13 1 0.08 0.24 0.17 -0.06 -0.22 -0.25 -0.01 -0.05 -0.05 14 1 0.00 0.33 0.03 0.11 -0.33 -0.01 0.02 -0.07 0.00 15 1 -0.15 0.18 0.16 0.17 -0.23 -0.16 0.03 -0.05 -0.04 16 1 -0.08 -0.12 -0.03 -0.10 0.03 -0.02 -0.01 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.02 0.00 0.00 0.00 18 1 0.00 -0.03 -0.03 -0.02 -0.16 -0.13 0.00 -0.02 -0.02 19 1 0.08 0.12 0.03 0.13 -0.16 -0.02 0.00 -0.01 0.00 20 1 0.06 0.02 -0.02 -0.02 -0.01 0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.01 -0.10 0.00 0.00 0.00 0.00 0.00 22 1 -0.05 -0.10 0.05 -0.02 0.43 -0.23 -0.04 -0.04 0.02 23 7 0.00 0.00 -0.01 -0.01 0.02 0.03 0.00 0.00 0.00 24 1 0.01 0.02 -0.01 -0.02 -0.13 0.08 0.00 0.00 0.00 25 1 0.00 -0.01 0.02 0.03 0.10 -0.12 0.00 -0.01 0.01 26 1 0.04 0.02 -0.01 0.03 -0.06 0.02 0.03 0.04 -0.01 27 1 0.01 0.00 0.00 0.15 0.00 -0.04 0.01 0.02 0.02 28 1 -0.01 0.00 0.00 -0.07 -0.01 0.01 0.06 -0.02 0.00 29 1 -0.02 0.00 0.00 -0.08 -0.01 0.01 0.06 -0.01 -0.02 30 1 0.00 0.01 0.00 0.01 0.04 0.00 -0.26 -0.49 -0.06 31 1 0.01 0.00 0.00 0.06 0.01 0.00 -0.51 -0.16 -0.17 32 1 0.01 0.00 0.00 0.05 0.01 -0.01 -0.47 -0.23 0.19 58 59 60 A A A Frequencies -- 1444.8395 1474.4341 1506.7003 Red. masses -- 1.2624 1.4294 1.0880 Frc consts -- 1.5526 1.8308 1.4553 IR Inten -- 3.0707 43.2322 0.6794 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 3 6 -0.03 0.01 -0.01 0.00 0.01 0.00 -0.01 0.06 0.01 4 6 0.05 -0.09 0.02 0.01 -0.03 0.01 -0.01 0.00 0.00 5 6 -0.02 0.01 -0.01 -0.05 0.04 -0.01 0.00 -0.05 0.00 6 6 -0.01 -0.01 -0.01 0.12 -0.09 0.03 0.01 -0.02 0.00 7 6 0.00 0.01 0.00 -0.05 0.01 -0.01 -0.01 0.00 0.00 8 6 0.04 0.02 -0.01 -0.01 -0.02 0.01 0.00 0.00 0.00 9 1 -0.09 -0.15 0.05 0.06 0.09 -0.03 0.00 0.01 0.01 10 1 -0.18 -0.04 0.05 0.10 0.05 -0.09 0.02 0.00 0.01 11 1 -0.15 -0.08 -0.06 0.06 0.10 0.04 0.00 0.00 0.00 12 6 0.01 -0.07 -0.04 0.01 0.03 0.02 0.00 0.00 0.01 13 1 0.06 0.22 0.21 -0.05 -0.11 -0.02 0.03 0.03 -0.03 14 1 -0.04 0.33 0.02 -0.11 -0.12 -0.01 0.00 -0.06 0.00 15 1 -0.14 0.19 0.18 0.05 -0.07 -0.13 -0.03 0.02 -0.05 16 1 -0.02 -0.03 -0.01 0.11 -0.02 0.01 0.01 0.01 0.01 17 8 0.00 0.00 0.00 -0.04 0.00 -0.05 0.00 0.00 -0.01 18 1 -0.01 -0.01 0.00 0.05 0.51 0.44 0.01 0.07 0.05 19 1 0.08 0.02 0.01 -0.27 0.37 0.09 -0.02 0.06 0.01 20 1 0.10 -0.02 0.00 0.14 -0.14 0.11 0.00 0.29 -0.26 21 1 -0.06 0.00 0.00 0.14 -0.12 -0.12 0.01 0.31 0.23 22 1 -0.07 0.56 -0.30 -0.02 0.19 -0.10 -0.01 -0.03 0.02 23 7 -0.02 0.02 0.03 0.00 0.00 0.01 0.00 -0.01 0.00 24 1 -0.02 -0.16 0.10 -0.01 -0.03 0.03 -0.01 0.04 -0.02 25 1 0.05 0.14 -0.16 0.04 0.07 -0.06 0.00 -0.01 -0.01 26 1 0.03 -0.07 0.03 -0.02 -0.02 0.01 0.06 -0.47 0.24 27 1 0.19 0.00 -0.05 0.05 0.00 -0.01 0.01 -0.32 -0.41 28 1 -0.05 -0.01 0.01 0.00 0.00 0.00 -0.03 0.20 -0.10 29 1 -0.08 -0.01 0.00 -0.02 0.00 0.00 0.00 0.15 0.17 30 1 -0.05 -0.07 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 31 1 -0.05 -0.03 -0.04 0.01 0.00 0.00 -0.01 -0.02 -0.02 32 1 -0.06 -0.04 0.03 0.00 0.00 0.00 -0.01 -0.03 0.01 61 62 63 A A A Frequencies -- 1515.1748 1519.7587 1523.0309 Red. masses -- 1.0889 1.0505 1.0582 Frc consts -- 1.4729 1.4295 1.4462 IR Inten -- 4.1484 3.7572 0.8531 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 0.01 2 6 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.01 -0.04 -0.01 3 6 -0.01 0.03 0.01 0.00 0.00 0.00 0.00 -0.03 -0.01 4 6 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 0.01 0.06 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 6 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 0.00 0.00 -0.01 -0.02 -0.01 0.00 0.00 0.00 8 6 0.00 0.00 0.01 0.03 -0.03 -0.03 -0.01 0.01 -0.01 9 1 0.00 -0.05 -0.06 -0.17 0.14 0.56 0.02 0.08 0.04 10 1 -0.05 0.02 -0.04 0.32 0.02 0.00 0.05 -0.06 0.13 11 1 0.04 0.00 0.01 -0.47 0.26 -0.06 0.00 -0.10 -0.03 12 6 0.00 0.00 -0.01 -0.03 0.00 0.01 0.01 0.00 0.01 13 1 -0.08 -0.08 0.07 0.12 0.06 -0.26 0.03 0.08 0.04 14 1 0.00 0.11 0.01 0.31 -0.05 0.03 -0.13 -0.07 -0.02 15 1 0.08 -0.07 0.11 -0.08 0.10 0.12 -0.05 0.03 -0.15 16 1 -0.01 -0.02 -0.01 0.03 0.06 0.01 0.00 0.01 0.00 17 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.09 -0.07 0.00 0.02 0.01 0.00 0.00 0.00 19 1 0.02 -0.07 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 20 1 -0.01 -0.40 0.35 0.00 -0.06 0.05 0.01 0.03 -0.02 21 1 -0.02 -0.42 -0.31 0.00 -0.07 -0.05 0.00 0.03 0.02 22 1 0.00 -0.08 0.04 0.00 0.00 0.00 0.00 0.03 -0.02 23 7 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.03 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 25 1 -0.01 -0.02 0.05 0.00 0.00 0.00 0.00 0.01 -0.02 26 1 0.04 -0.29 0.15 0.00 -0.01 0.01 -0.02 0.20 -0.11 27 1 -0.01 -0.21 -0.26 0.00 -0.01 -0.01 0.00 0.14 0.19 28 1 -0.02 0.21 -0.11 0.00 0.03 -0.02 -0.01 0.38 -0.19 29 1 0.01 0.16 0.18 0.00 0.02 0.03 0.05 0.28 0.32 30 1 0.01 0.01 0.00 0.00 0.01 0.00 0.11 0.22 -0.01 31 1 0.00 -0.04 -0.04 0.00 -0.01 -0.01 0.09 -0.28 -0.32 32 1 0.00 -0.05 0.03 0.00 -0.01 0.01 0.09 -0.36 0.17 64 65 66 A A A Frequencies -- 1523.6209 1529.6423 1535.0224 Red. masses -- 1.0510 1.0411 1.0509 Frc consts -- 1.4375 1.4352 1.4590 IR Inten -- 1.3634 6.5186 3.5924 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.01 -0.01 0.05 0.00 0.00 0.00 2 6 0.01 0.01 0.00 0.00 0.00 0.02 0.00 0.00 0.00 3 6 0.00 0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 7 6 0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.02 8 6 -0.01 0.01 -0.03 0.00 0.00 0.00 0.01 -0.02 -0.01 9 1 0.04 0.26 0.18 0.00 0.00 0.00 -0.11 0.02 0.26 10 1 0.19 -0.18 0.39 0.00 0.00 0.00 0.16 0.06 -0.10 11 1 -0.07 -0.28 -0.08 0.00 0.00 0.00 -0.22 0.21 -0.01 12 6 0.03 -0.01 0.02 0.00 0.00 0.00 0.03 0.03 -0.03 13 1 0.07 0.20 0.15 0.00 0.00 0.00 -0.32 -0.26 0.46 14 1 -0.39 -0.18 -0.05 0.00 0.00 0.00 -0.39 0.22 -0.03 15 1 -0.14 0.08 -0.42 0.00 0.00 0.00 0.29 -0.31 0.01 16 1 -0.01 0.03 0.00 0.00 0.00 0.00 -0.03 0.00 -0.03 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 -0.01 -0.01 19 1 0.03 -0.02 -0.01 0.00 0.00 0.00 0.05 -0.02 0.00 20 1 0.02 -0.10 0.08 0.00 0.00 0.00 -0.01 0.08 -0.06 21 1 -0.01 -0.10 -0.07 0.00 -0.01 0.00 -0.02 0.08 0.06 22 1 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 23 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.01 -0.09 0.05 0.03 -0.01 0.01 0.00 0.01 -0.01 27 1 0.00 -0.06 -0.08 -0.03 -0.01 0.00 0.00 0.01 0.01 28 1 0.00 -0.10 0.05 0.03 0.00 0.02 0.00 -0.01 0.01 29 1 -0.02 -0.07 -0.09 -0.03 -0.06 -0.03 0.00 -0.01 -0.01 30 1 -0.04 -0.07 0.00 -0.07 0.13 -0.69 0.01 0.01 0.00 31 1 -0.03 0.09 0.10 0.47 -0.09 -0.11 0.00 -0.01 -0.01 32 1 -0.03 0.11 -0.05 -0.49 0.12 0.01 0.01 -0.02 0.01 67 68 69 A A A Frequencies -- 1539.4928 1546.5826 1689.6066 Red. masses -- 1.0820 1.0593 1.0900 Frc consts -- 1.5109 1.4928 1.8333 IR Inten -- 2.7503 11.5077 29.3500 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.03 0.02 -0.02 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.01 0.02 -0.02 0.00 0.00 0.00 9 1 0.00 -0.01 0.00 0.13 0.29 0.03 0.00 0.00 0.00 10 1 0.00 0.01 -0.01 0.10 -0.22 0.46 0.00 0.00 0.00 11 1 -0.01 0.02 0.00 0.04 -0.42 -0.09 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.02 0.01 -0.02 0.00 0.00 0.00 13 1 0.00 0.00 0.01 -0.14 -0.27 -0.05 0.00 0.00 0.00 14 1 -0.01 0.00 0.00 0.26 0.24 0.04 0.00 0.00 0.00 15 1 0.00 0.00 -0.01 0.19 -0.14 0.39 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.08 -0.03 -0.02 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.04 0.04 -0.01 -0.03 -0.01 19 1 0.00 0.00 0.00 -0.01 0.02 0.01 0.01 0.00 0.00 20 1 0.00 0.02 -0.02 -0.01 0.04 -0.03 0.02 -0.02 0.02 21 1 0.00 0.02 0.02 0.01 0.04 0.03 0.01 -0.03 -0.02 22 1 0.00 0.02 -0.02 0.01 0.00 0.00 -0.03 -0.05 0.03 23 7 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.04 0.06 24 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.48 0.48 -0.19 25 1 0.00 0.01 -0.02 0.00 0.00 -0.01 -0.05 -0.01 -0.69 26 1 -0.01 0.16 -0.08 0.00 0.01 0.00 -0.01 0.00 0.00 27 1 0.01 0.12 0.15 0.00 0.01 0.01 0.01 0.00 0.00 28 1 -0.09 0.37 -0.20 0.00 0.00 0.00 0.00 -0.02 0.01 29 1 -0.03 0.26 0.34 0.00 0.00 0.00 0.00 -0.01 -0.01 30 1 -0.13 -0.25 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.06 0.31 0.36 0.00 0.01 0.01 0.00 0.00 0.00 32 1 -0.14 0.42 -0.20 0.00 0.01 0.00 0.00 0.00 0.00 70 71 72 A A A Frequencies -- 2951.6440 3008.1174 3016.2420 Red. masses -- 1.0823 1.0618 1.0834 Frc consts -- 5.5558 5.6611 5.8071 IR Inten -- 41.1484 7.9287 18.6729 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.06 -0.04 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.01 6 6 0.01 0.02 -0.08 0.00 0.00 0.00 0.00 0.00 -0.01 7 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.01 -0.08 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 9 1 0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 10 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.03 0.00 0.00 0.00 0.03 0.03 -0.15 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 13 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 0.00 14 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.01 0.02 -0.14 15 1 0.00 0.00 0.00 0.01 0.01 0.00 0.02 0.01 0.00 16 1 0.02 0.02 -0.11 0.00 0.00 0.00 -0.14 -0.17 0.94 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.13 -0.21 0.95 0.00 0.00 -0.01 -0.01 -0.02 0.10 20 1 0.00 -0.06 -0.07 -0.01 -0.09 -0.12 0.00 -0.01 0.00 21 1 0.00 0.03 -0.03 0.01 -0.06 0.09 -0.01 0.04 -0.06 22 1 0.00 0.00 0.01 0.00 -0.04 -0.09 0.00 0.00 0.01 23 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 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 0.03 0.33 0.76 0.00 0.00 0.01 27 1 0.00 0.00 0.00 -0.04 0.35 -0.32 0.00 0.00 0.00 28 1 0.00 0.00 0.00 -0.01 -0.07 -0.15 0.00 0.00 -0.01 29 1 0.00 0.00 0.00 0.01 -0.05 0.05 0.00 0.00 0.00 30 1 0.00 0.00 0.00 -0.03 0.02 0.01 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 0.00 73 74 75 A A A Frequencies -- 3023.3031 3025.2137 3036.7468 Red. masses -- 1.0603 1.0621 1.0399 Frc consts -- 5.7103 5.7269 5.6499 IR Inten -- 21.9955 29.5810 22.4240 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.07 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 -0.06 -0.02 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 0.03 0.01 -0.02 9 1 0.00 0.00 0.00 0.01 -0.01 0.01 -0.30 0.18 -0.15 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.19 -0.11 11 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.09 -0.10 0.52 12 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.02 0.03 13 1 -0.01 0.00 0.00 0.04 -0.02 0.02 0.29 -0.15 0.12 14 1 0.00 0.00 0.01 0.01 0.01 -0.07 0.05 0.08 -0.53 15 1 0.01 0.01 0.00 -0.07 -0.05 0.02 -0.24 -0.19 0.06 16 1 0.00 0.00 0.02 0.00 0.01 -0.04 0.00 0.00 0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 -0.01 -0.01 -0.01 0.04 0.00 0.00 0.00 20 1 -0.01 -0.10 -0.13 0.06 0.49 0.62 0.00 -0.03 -0.03 21 1 0.01 -0.07 0.11 -0.03 0.27 -0.42 0.00 -0.03 0.04 22 1 0.00 -0.04 -0.08 0.00 -0.07 -0.15 0.00 0.01 0.02 23 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.06 0.12 0.01 0.08 0.19 0.00 -0.01 -0.02 27 1 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 0.02 -0.02 28 1 0.03 0.25 0.57 0.00 0.03 0.07 0.00 0.01 0.01 29 1 -0.08 0.53 -0.50 -0.02 0.10 -0.09 0.00 -0.01 0.01 30 1 0.04 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 31 1 0.00 -0.04 0.04 0.00 -0.02 0.02 0.00 0.00 0.00 32 1 0.00 -0.01 -0.04 0.00 -0.01 -0.02 0.00 0.00 0.00 76 77 78 A A A Frequencies -- 3040.1407 3042.5166 3043.9904 Red. masses -- 1.0911 1.0405 1.0385 Frc consts -- 5.9413 5.6750 5.6697 IR Inten -- 6.9213 55.0390 37.7029 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.03 0.03 0.00 2 6 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.01 0.03 -0.06 0.00 0.00 0.00 0.00 0.01 -0.01 4 6 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 -0.01 0.01 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 -0.01 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.03 0.01 -0.02 0.00 0.00 0.00 9 1 -0.03 0.02 -0.01 -0.31 0.19 -0.16 0.04 -0.02 0.02 10 1 0.00 -0.02 -0.01 0.03 -0.20 -0.11 0.00 0.02 0.01 11 1 -0.01 -0.01 0.05 -0.09 -0.10 0.51 0.01 0.01 -0.06 12 6 0.00 0.00 0.00 0.01 -0.02 -0.03 0.00 0.00 0.00 13 1 -0.01 0.00 0.00 -0.28 0.15 -0.12 0.04 -0.02 0.02 14 1 0.00 0.00 0.01 -0.04 -0.07 0.49 0.01 0.01 -0.06 15 1 0.01 0.01 0.00 0.25 0.19 -0.06 -0.03 -0.02 0.01 16 1 0.00 0.00 0.01 -0.02 -0.02 0.12 0.00 0.00 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 -0.01 0.05 0.00 0.00 -0.01 20 1 -0.01 -0.05 -0.07 0.00 0.02 0.03 0.00 -0.03 -0.04 21 1 0.00 -0.02 0.03 -0.01 0.06 -0.09 0.00 -0.01 0.02 22 1 0.00 -0.12 -0.24 0.00 0.01 0.03 0.00 -0.02 -0.04 23 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.01 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 0.01 0.13 0.26 0.00 0.00 0.00 0.00 0.01 0.01 27 1 0.06 -0.53 0.46 0.00 0.01 -0.01 0.02 -0.15 0.13 28 1 -0.02 -0.20 -0.41 0.00 0.00 0.00 0.00 -0.05 -0.11 29 1 -0.03 0.19 -0.17 0.00 0.00 0.00 0.00 0.03 -0.03 30 1 0.09 -0.06 -0.02 -0.06 0.04 0.01 -0.42 0.26 0.09 31 1 -0.01 0.07 -0.07 0.01 -0.06 0.06 0.05 -0.42 0.40 32 1 0.01 0.09 0.18 -0.01 -0.03 -0.08 -0.04 -0.24 -0.52 79 80 81 A A A Frequencies -- 3048.7288 3062.0627 3074.7819 Red. masses -- 1.0889 1.1036 1.0998 Frc consts -- 5.9629 6.0967 6.1260 IR Inten -- 10.1197 10.1331 80.2900 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 2 6 0.00 -0.01 0.04 0.01 -0.01 0.06 0.00 0.00 0.02 3 6 0.00 -0.01 -0.01 0.00 -0.01 0.04 0.00 -0.01 0.03 4 6 0.00 -0.03 -0.06 0.00 0.00 0.01 0.00 0.02 0.04 5 6 0.00 -0.01 0.03 0.00 0.01 -0.05 0.01 -0.01 0.07 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 0.01 -0.01 0.01 -0.01 0.02 -0.01 0.01 10 1 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 11 1 0.00 0.00 -0.02 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 1 0.02 -0.01 0.01 -0.03 0.01 -0.01 0.04 -0.02 0.02 14 1 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.01 15 1 -0.02 -0.02 0.01 0.01 0.01 0.00 -0.01 0.00 0.00 16 1 0.00 0.01 -0.04 0.00 -0.01 0.03 0.00 0.01 -0.04 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 19 1 0.01 0.01 -0.04 -0.01 -0.01 0.05 0.01 0.02 -0.07 20 1 -0.01 -0.07 -0.08 0.02 0.18 0.21 -0.03 -0.29 -0.34 21 1 -0.01 0.19 -0.28 0.02 -0.24 0.35 -0.03 0.36 -0.52 22 1 0.01 0.36 0.73 -0.01 -0.05 -0.11 0.00 -0.20 -0.40 23 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.01 0.01 25 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.01 0.04 0.08 -0.01 -0.13 -0.27 -0.01 -0.10 -0.21 27 1 -0.01 0.02 -0.02 -0.04 0.30 -0.26 -0.02 0.21 -0.17 28 1 -0.01 -0.11 -0.23 -0.02 -0.21 -0.43 0.00 -0.07 -0.15 29 1 -0.04 0.25 -0.22 -0.05 0.33 -0.29 -0.02 0.11 -0.09 30 1 0.01 -0.01 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 31 1 0.01 -0.05 0.04 0.01 -0.11 0.10 0.01 -0.06 0.05 32 1 0.00 0.03 0.06 0.01 0.06 0.13 0.00 0.03 0.07 82 83 84 A A A Frequencies -- 3095.4335 3103.2193 3108.9579 Red. masses -- 1.0997 1.0987 1.1028 Frc consts -- 6.2082 6.2340 6.2804 IR Inten -- 10.9083 75.0947 58.5564 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 0.01 -0.09 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 -0.01 0.00 0.00 0.00 8 6 -0.04 0.03 -0.07 -0.02 0.01 -0.04 0.00 0.00 0.00 9 1 0.55 -0.33 0.26 0.30 -0.18 0.14 0.00 0.00 0.00 10 1 -0.02 0.09 0.03 -0.01 0.05 0.02 0.00 0.00 0.00 11 1 -0.10 -0.09 0.50 -0.06 -0.05 0.28 0.00 0.00 0.00 12 6 0.01 -0.02 0.04 -0.02 0.04 -0.06 0.00 0.00 0.00 13 1 -0.30 0.15 -0.11 0.50 -0.26 0.18 0.01 0.00 0.00 14 1 0.03 0.04 -0.30 -0.06 -0.07 0.55 0.00 0.00 0.01 15 1 0.12 0.08 -0.02 -0.23 -0.17 0.03 0.00 0.00 0.00 16 1 -0.01 -0.01 0.04 -0.02 -0.03 0.15 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.01 21 1 0.00 0.00 0.00 0.00 -0.02 0.03 0.00 -0.01 0.01 22 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.02 23 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 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 0.02 0.05 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.05 0.04 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.08 0.16 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.12 0.11 30 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.08 0.01 31 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.05 -0.46 0.41 32 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.06 0.31 0.64 85 86 87 A A A Frequencies -- 3113.9541 3117.1506 3151.6077 Red. masses -- 1.1022 1.1011 1.0980 Frc consts -- 6.2970 6.3038 6.4255 IR Inten -- 41.8895 41.8541 15.5302 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 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 0.03 -0.07 -0.04 9 1 0.00 0.00 0.00 0.02 -0.01 0.01 -0.21 0.12 -0.11 10 1 0.00 0.00 0.00 0.00 0.01 0.01 -0.11 0.82 0.44 11 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 -0.05 0.18 12 6 0.00 0.00 0.00 -0.09 -0.02 0.01 0.00 0.00 0.00 13 1 0.01 -0.01 0.00 0.43 -0.24 0.18 -0.01 0.00 0.00 14 1 0.00 0.00 0.00 -0.01 0.02 -0.14 0.00 0.00 0.00 15 1 0.02 0.01 0.00 0.64 0.51 -0.14 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.01 0.00 -0.03 -0.01 0.00 0.03 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.03 0.04 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 23 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 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 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.01 -0.06 0.06 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.71 -0.42 -0.15 -0.02 0.01 0.00 0.00 0.00 0.00 31 1 0.02 -0.33 0.33 0.00 0.01 -0.01 0.00 0.00 0.00 32 1 -0.03 -0.09 -0.23 0.00 0.00 0.01 0.00 0.00 0.00 88 89 90 A A A Frequencies -- 3456.9180 3547.7505 3585.2307 Red. masses -- 1.0504 1.0912 1.0652 Frc consts -- 7.3955 8.0924 8.0669 IR Inten -- 0.3549 0.0531 179.6818 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.03 -0.03 18 1 0.01 -0.01 0.00 0.02 -0.02 0.01 0.72 -0.53 0.44 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 -0.01 23 7 -0.03 0.00 -0.05 -0.05 0.05 0.04 0.00 0.00 0.00 24 1 -0.05 0.30 0.76 0.00 -0.20 -0.52 0.01 0.01 0.01 25 1 0.45 -0.34 -0.07 0.67 -0.47 -0.06 -0.02 0.02 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 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 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 7 and mass 14.00307 Atom 24 has atomic number 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 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Molecular mass: 159.16231 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 729.659819 4464.738109 4906.530696 X 0.999991 -0.003132 -0.002932 Y 0.003113 0.999973 -0.006615 Z 0.002953 0.006606 0.999974 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11870 0.01940 0.01765 Rotational constants (GHZ): 2.47340 0.40422 0.36782 Zero-point vibrational energy 783921.9 (Joules/Mol) 187.36184 (Kcal/Mol) Warning -- explicit consideration of 21 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 65.89 102.11 121.96 139.96 155.60 (Kelvin) 217.27 279.01 322.00 331.03 358.92 364.68 421.82 456.56 510.94 520.13 543.87 592.14 674.78 698.91 759.63 882.32 1050.60 1084.76 1164.17 1231.30 1261.07 1287.93 1323.90 1353.34 1369.05 1378.03 1407.02 1465.62 1490.03 1513.92 1565.52 1573.00 1612.34 1634.95 1686.79 1709.59 1733.00 1736.65 1815.95 1863.07 1873.82 1907.19 1934.63 1950.99 1965.39 1990.28 1999.00 2024.05 2038.04 2049.08 2070.53 2074.49 2078.80 2121.38 2167.80 2180.00 2186.59 2191.30 2192.15 2200.81 2208.55 2214.98 2225.18 2430.96 4246.75 4328.00 4339.69 4349.85 4352.60 4369.20 4374.08 4377.50 4379.62 4386.44 4405.62 4423.92 4453.63 4464.83 4473.09 4480.28 4484.88 4534.45 4973.73 5104.42 5158.34 Zero-point correction= 0.298580 (Hartree/Particle) Thermal correction to Energy= 0.312602 Thermal correction to Enthalpy= 0.313546 Thermal correction to Gibbs Free Energy= 0.258265 Sum of electronic and zero-point Energies= -485.283638 Sum of electronic and thermal Energies= -485.269616 Sum of electronic and thermal Enthalpies= -485.268672 Sum of electronic and thermal Free Energies= -485.323953 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 196.161 52.206 116.348 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.103 Rotational 0.889 2.981 31.147 Vibrational 194.383 46.244 44.097 Vibration 1 0.595 1.979 4.991 Vibration 2 0.598 1.968 4.126 Vibration 3 0.601 1.960 3.777 Vibration 4 0.603 1.951 3.508 Vibration 5 0.606 1.943 3.302 Vibration 6 0.618 1.902 2.659 Vibration 7 0.635 1.848 2.190 Vibration 8 0.649 1.805 1.928 Vibration 9 0.652 1.795 1.878 Vibration 10 0.662 1.764 1.734 Vibration 11 0.665 1.757 1.706 Vibration 12 0.688 1.686 1.456 Vibration 13 0.704 1.641 1.324 Vibration 14 0.731 1.565 1.143 Vibration 15 0.736 1.552 1.116 Vibration 16 0.748 1.517 1.047 Vibration 17 0.776 1.445 0.921 Vibration 18 0.826 1.319 0.740 Vibration 19 0.842 1.282 0.695 Vibration 20 0.883 1.188 0.592 Vibration 21 0.973 1.004 0.427 Q Log10(Q) Ln(Q) Total Bot 0.160875-118 -118.793511 -273.532168 Total V=0 0.349550D+19 18.543509 42.698008 Vib (Bot) 0.142423-132 -132.846419 -305.890184 Vib (Bot) 1 0.451574D+01 0.654729 1.507569 Vib (Bot) 2 0.290558D+01 0.463233 1.066634 Vib (Bot) 3 0.242761D+01 0.385178 0.886906 Vib (Bot) 4 0.211084D+01 0.324456 0.747088 Vib (Bot) 5 0.189452D+01 0.277500 0.638967 Vib (Bot) 6 0.134235D+01 0.127865 0.294420 Vib (Bot) 7 0.103059D+01 0.013085 0.030128 Vib (Bot) 8 0.882421D+00 -0.054324 -0.125087 Vib (Bot) 9 0.856027D+00 -0.067512 -0.155453 Vib (Bot) 10 0.782576D+00 -0.106473 -0.245164 Vib (Bot) 11 0.768742D+00 -0.114220 -0.263000 Vib (Bot) 12 0.651141D+00 -0.186325 -0.429029 Vib (Bot) 13 0.593344D+00 -0.226693 -0.521980 Vib (Bot) 14 0.517800D+00 -0.285838 -0.658167 Vib (Bot) 15 0.506504D+00 -0.295417 -0.680222 Vib (Bot) 16 0.478970D+00 -0.319691 -0.736116 Vib (Bot) 17 0.429386D+00 -0.367152 -0.845399 Vib (Bot) 18 0.359956D+00 -0.443750 -1.021772 Vib (Bot) 19 0.342589D+00 -0.465226 -1.071223 Vib (Bot) 20 0.303484D+00 -0.517864 -1.192425 Vib (Bot) 21 0.240168D+00 -0.619486 -1.426418 Vib (V=0) 0.309458D+05 4.490602 10.339993 Vib (V=0) 1 0.504333D+01 0.702718 1.618067 Vib (V=0) 2 0.344829D+01 0.537604 1.237879 Vib (V=0) 3 0.297856D+01 0.474007 1.091441 Vib (V=0) 4 0.266925D+01 0.426390 0.981799 Vib (V=0) 5 0.245939D+01 0.390828 0.899914 Vib (V=0) 6 0.193244D+01 0.286107 0.658786 Vib (V=0) 7 0.164547D+01 0.216291 0.498028 Vib (V=0) 8 0.151423D+01 0.180192 0.414908 Vib (V=0) 9 0.149135D+01 0.173581 0.399684 Vib (V=0) 10 0.142867D+01 0.154931 0.356743 Vib (V=0) 11 0.141704D+01 0.151382 0.348571 Vib (V=0) 12 0.132097D+01 0.120891 0.278363 Vib (V=0) 13 0.127592D+01 0.105825 0.243670 Vib (V=0) 14 0.121980D+01 0.086290 0.198690 Vib (V=0) 15 0.121172D+01 0.083403 0.192042 Vib (V=0) 16 0.119240D+01 0.076421 0.175965 Vib (V=0) 17 0.115907D+01 0.064109 0.147617 Vib (V=0) 18 0.111609D+01 0.047700 0.109833 Vib (V=0) 19 0.110611D+01 0.043798 0.100848 Vib (V=0) 20 0.108490D+01 0.035388 0.081484 Vib (V=0) 21 0.105469D+01 0.023125 0.053246 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.789252D+08 7.897216 18.184011 Rotational 0.143117D+07 6.155692 14.174004 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002321 0.000002077 -0.000000818 2 6 0.000005874 0.000003659 -0.000002637 3 6 -0.000003085 -0.000004447 -0.000003623 4 6 -0.000013001 -0.000003485 0.000005636 5 6 0.000005994 -0.000000768 0.000000143 6 6 -0.000004457 0.000002651 0.000001834 7 6 0.000000103 -0.000003343 0.000000580 8 6 -0.000004171 0.000000202 0.000004504 9 1 -0.000001638 -0.000002144 0.000002235 10 1 -0.000001327 0.000002101 -0.000001031 11 1 -0.000001486 -0.000001241 0.000001264 12 6 -0.000001374 -0.000002518 -0.000000031 13 1 -0.000000170 -0.000003909 0.000002802 14 1 -0.000001930 -0.000003662 0.000002849 15 1 0.000000085 -0.000002965 0.000002285 16 1 -0.000000985 -0.000000759 -0.000000452 17 8 0.000006069 0.000007337 0.000002266 18 1 -0.000005666 -0.000003647 -0.000003824 19 1 -0.000002701 0.000000150 0.000000142 20 1 0.000000002 -0.000002476 0.000002028 21 1 0.000001531 -0.000001059 0.000000115 22 1 0.000002941 0.000003611 -0.000001123 23 7 0.000000950 0.000007288 -0.000009747 24 1 -0.000001166 0.000001684 0.000003411 25 1 0.000000931 0.000000173 0.000000917 26 1 0.000001050 -0.000002104 0.000000038 27 1 0.000003059 0.000000550 0.000000524 28 1 0.000001251 0.000003514 -0.000002935 29 1 0.000000874 0.000001554 -0.000002509 30 1 0.000003747 0.000001733 -0.000001515 31 1 0.000004154 0.000000300 -0.000002613 32 1 0.000002221 -0.000000058 -0.000000714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013001 RMS 0.000003222 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007539 RMS 0.000001641 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 --- 0.00190 0.00216 0.00238 0.00269 0.00300 Eigenvalues --- 0.00370 0.00451 0.00479 0.00736 0.02297 Eigenvalues --- 0.03291 0.03459 0.03619 0.03678 0.03755 Eigenvalues --- 0.03986 0.04032 0.04113 0.04165 0.04330 Eigenvalues --- 0.04387 0.04708 0.04755 0.04768 0.04792 Eigenvalues --- 0.04819 0.04912 0.04990 0.05079 0.05666 Eigenvalues --- 0.06239 0.07173 0.07203 0.07461 0.07671 Eigenvalues --- 0.09947 0.11826 0.12280 0.12636 0.12671 Eigenvalues --- 0.12799 0.13071 0.13603 0.13768 0.14437 Eigenvalues --- 0.14796 0.15387 0.15755 0.16286 0.17824 Eigenvalues --- 0.17870 0.18355 0.18874 0.19118 0.19961 Eigenvalues --- 0.20952 0.21551 0.22442 0.25198 0.27061 Eigenvalues --- 0.27218 0.28590 0.28748 0.29038 0.30481 Eigenvalues --- 0.30751 0.30970 0.31673 0.32261 0.32517 Eigenvalues --- 0.32638 0.32885 0.33102 0.33204 0.33318 Eigenvalues --- 0.33405 0.33534 0.33557 0.33714 0.33804 Eigenvalues --- 0.34093 0.34481 0.34627 0.34689 0.35248 Eigenvalues --- 0.38315 0.43527 0.44335 0.47316 0.47954 Angle between quadratic step and forces= 70.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019680 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89579 0.00000 0.00000 0.00000 0.00000 2.89579 R2 2.07084 0.00000 0.00000 0.00000 0.00000 2.07083 R3 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 R4 2.07287 0.00000 0.00000 0.00000 0.00000 2.07287 R5 2.90002 0.00000 0.00000 -0.00001 -0.00001 2.90001 R6 2.07762 0.00000 0.00000 0.00000 0.00000 2.07762 R7 2.07741 0.00000 0.00000 0.00000 0.00000 2.07741 R8 2.91166 0.00000 0.00000 0.00001 0.00001 2.91167 R9 2.08139 0.00000 0.00000 0.00000 0.00000 2.08139 R10 2.07845 0.00000 0.00000 0.00000 0.00000 2.07845 R11 2.91214 0.00001 0.00000 0.00002 0.00002 2.91216 R12 2.07416 0.00000 0.00000 0.00000 0.00000 2.07416 R13 2.79801 -0.00001 0.00000 -0.00004 -0.00004 2.79796 R14 2.92936 0.00000 0.00000 0.00000 0.00000 2.92936 R15 2.07810 0.00000 0.00000 0.00000 0.00000 2.07810 R16 2.07568 0.00000 0.00000 0.00000 0.00000 2.07567 R17 2.90737 0.00000 0.00000 0.00000 0.00000 2.90737 R18 2.69005 0.00000 0.00000 -0.00001 -0.00001 2.69005 R19 2.08810 0.00000 0.00000 0.00000 0.00000 2.08810 R20 2.90138 0.00000 0.00000 0.00001 0.00001 2.90139 R21 2.90301 0.00000 0.00000 0.00000 0.00000 2.90302 R22 2.08020 0.00000 0.00000 0.00000 0.00000 2.08020 R23 2.07243 0.00000 0.00000 0.00000 0.00000 2.07243 R24 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R25 2.07590 0.00000 0.00000 0.00000 0.00000 2.07590 R26 2.07132 0.00000 0.00000 0.00000 0.00000 2.07132 R27 2.07564 0.00000 0.00000 0.00000 0.00000 2.07565 R28 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R29 1.85017 0.00001 0.00000 0.00002 0.00002 1.85019 R30 1.92915 0.00000 0.00000 -0.00001 -0.00001 1.92914 R31 1.92483 0.00000 0.00000 -0.00001 -0.00001 1.92483 A1 1.94449 0.00000 0.00000 -0.00001 -0.00001 1.94449 A2 1.93878 0.00000 0.00000 0.00001 0.00001 1.93878 A3 1.94070 0.00000 0.00000 0.00000 0.00000 1.94070 A4 1.88036 0.00000 0.00000 0.00000 0.00000 1.88036 A5 1.87994 0.00000 0.00000 0.00000 0.00000 1.87994 A6 1.87659 0.00000 0.00000 0.00000 0.00000 1.87659 A7 1.97206 0.00000 0.00000 0.00000 0.00000 1.97206 A8 1.91039 0.00000 0.00000 -0.00001 -0.00001 1.91038 A9 1.90075 0.00000 0.00000 0.00000 0.00000 1.90075 A10 1.90603 0.00000 0.00000 0.00001 0.00001 1.90604 A11 1.91727 0.00000 0.00000 0.00000 0.00000 1.91727 A12 1.85359 0.00000 0.00000 0.00000 0.00000 1.85359 A13 2.00331 0.00001 0.00000 0.00001 0.00001 2.00332 A14 1.91122 0.00000 0.00000 0.00002 0.00002 1.91124 A15 1.89881 0.00000 0.00000 -0.00001 -0.00001 1.89880 A16 1.90144 0.00000 0.00000 0.00001 0.00001 1.90145 A17 1.89266 0.00000 0.00000 -0.00003 -0.00003 1.89263 A18 1.85020 0.00000 0.00000 0.00001 0.00001 1.85021 A19 1.93906 0.00000 0.00000 -0.00002 -0.00002 1.93904 A20 1.88896 0.00000 0.00000 0.00000 0.00000 1.88895 A21 2.00403 0.00000 0.00000 0.00003 0.00003 2.00406 A22 1.87271 0.00000 0.00000 -0.00002 -0.00002 1.87269 A23 1.91516 0.00000 0.00000 -0.00003 -0.00003 1.91513 A24 1.83650 0.00000 0.00000 0.00005 0.00005 1.83655 A25 1.99195 0.00000 0.00000 -0.00001 -0.00001 1.99194 A26 1.91026 0.00000 0.00000 0.00000 0.00000 1.91026 A27 1.87548 0.00000 0.00000 0.00000 0.00000 1.87548 A28 1.90602 0.00000 0.00000 0.00000 0.00000 1.90601 A29 1.91782 0.00000 0.00000 0.00000 0.00000 1.91783 A30 1.85744 0.00000 0.00000 0.00001 0.00001 1.85745 A31 1.97335 0.00000 0.00000 -0.00001 -0.00001 1.97334 A32 1.93684 0.00000 0.00000 0.00001 0.00001 1.93684 A33 1.88578 0.00000 0.00000 -0.00001 -0.00001 1.88578 A34 1.88209 0.00000 0.00000 0.00001 0.00001 1.88210 A35 1.87836 0.00000 0.00000 0.00000 0.00000 1.87836 A36 1.90582 0.00000 0.00000 0.00000 0.00000 1.90582 A37 1.93562 0.00000 0.00000 0.00000 0.00000 1.93562 A38 1.95594 0.00000 0.00000 0.00000 0.00000 1.95594 A39 1.85737 0.00000 0.00000 -0.00002 -0.00002 1.85735 A40 1.93220 0.00000 0.00000 0.00001 0.00001 1.93222 A41 1.88647 0.00000 0.00000 0.00000 0.00000 1.88647 A42 1.89290 0.00000 0.00000 0.00000 0.00000 1.89291 A43 1.93360 0.00000 0.00000 0.00001 0.00001 1.93360 A44 1.93449 0.00000 0.00000 -0.00001 -0.00001 1.93448 A45 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A46 1.89851 0.00000 0.00000 0.00000 0.00000 1.89851 A47 1.87761 0.00000 0.00000 -0.00001 -0.00001 1.87759 A48 1.88438 0.00000 0.00000 0.00002 0.00002 1.88440 A49 1.92766 0.00000 0.00000 0.00000 0.00000 1.92766 A50 1.93677 0.00000 0.00000 0.00000 0.00000 1.93677 A51 1.96462 0.00000 0.00000 0.00000 0.00000 1.96462 A52 1.87366 0.00000 0.00000 -0.00001 -0.00001 1.87366 A53 1.87572 0.00000 0.00000 0.00000 0.00000 1.87572 A54 1.88185 0.00000 0.00000 0.00000 0.00000 1.88185 A55 1.80802 0.00000 0.00000 -0.00001 -0.00001 1.80801 A56 1.92034 0.00000 0.00000 0.00001 0.00001 1.92035 A57 1.92405 0.00001 0.00000 0.00007 0.00007 1.92412 A58 1.85551 0.00000 0.00000 0.00002 0.00002 1.85553 D1 3.13908 0.00000 0.00000 -0.00001 -0.00001 3.13907 D2 -1.01599 0.00000 0.00000 -0.00001 -0.00001 -1.01599 D3 1.00352 0.00000 0.00000 -0.00001 -0.00001 1.00350 D4 -1.04753 0.00000 0.00000 -0.00001 -0.00001 -1.04754 D5 1.08059 0.00000 0.00000 -0.00001 -0.00001 1.08058 D6 3.10009 0.00000 0.00000 -0.00001 -0.00001 3.10008 D7 1.04174 0.00000 0.00000 -0.00001 -0.00001 1.04173 D8 -3.11333 0.00000 0.00000 0.00000 0.00000 -3.11333 D9 -1.09383 0.00000 0.00000 -0.00001 -0.00001 -1.09384 D10 3.10425 0.00000 0.00000 -0.00012 -0.00012 3.10412 D11 -1.03428 0.00000 0.00000 -0.00009 -0.00009 -1.03438 D12 0.98055 0.00000 0.00000 -0.00008 -0.00008 0.98047 D13 0.97368 0.00000 0.00000 -0.00012 -0.00012 0.97356 D14 3.11834 0.00000 0.00000 -0.00009 -0.00009 3.11825 D15 -1.15001 0.00000 0.00000 -0.00008 -0.00008 -1.15008 D16 -1.05264 0.00000 0.00000 -0.00012 -0.00012 -1.05276 D17 1.09202 0.00000 0.00000 -0.00009 -0.00009 1.09193 D18 3.10686 0.00000 0.00000 -0.00008 -0.00008 3.10678 D19 -3.00749 0.00000 0.00000 0.00023 0.00023 -3.00726 D20 -0.95573 0.00000 0.00000 0.00020 0.00020 -0.95553 D21 1.08963 0.00000 0.00000 0.00027 0.00027 1.08990 D22 1.12579 0.00000 0.00000 0.00019 0.00019 1.12599 D23 -3.10563 0.00000 0.00000 0.00016 0.00016 -3.10547 D24 -1.06027 0.00000 0.00000 0.00023 0.00023 -1.06004 D25 -0.88046 0.00000 0.00000 0.00020 0.00020 -0.88026 D26 1.17131 0.00000 0.00000 0.00016 0.00016 1.17147 D27 -3.06652 0.00000 0.00000 0.00023 0.00023 -3.06629 D28 -2.96882 0.00000 0.00000 -0.00011 -0.00011 -2.96893 D29 -0.82701 0.00000 0.00000 -0.00012 -0.00012 -0.82713 D30 1.18316 0.00000 0.00000 -0.00011 -0.00011 1.18305 D31 1.25274 0.00000 0.00000 -0.00008 -0.00008 1.25266 D32 -2.88864 0.00000 0.00000 -0.00009 -0.00009 -2.88873 D33 -0.87846 0.00000 0.00000 -0.00008 -0.00008 -0.87855 D34 -0.73381 0.00000 0.00000 -0.00011 -0.00011 -0.73392 D35 1.40800 0.00000 0.00000 -0.00012 -0.00012 1.40788 D36 -2.86501 0.00000 0.00000 -0.00011 -0.00011 -2.86512 D37 1.08141 0.00000 0.00000 0.00031 0.00031 1.08172 D38 -0.95956 0.00000 0.00000 0.00024 0.00024 -0.95932 D39 -1.11707 0.00000 0.00000 0.00034 0.00034 -1.11673 D40 3.12514 0.00000 0.00000 0.00027 0.00027 3.12541 D41 -3.12681 0.00000 0.00000 0.00035 0.00035 -3.12646 D42 1.11541 0.00000 0.00000 0.00028 0.00028 1.11569 D43 -2.71026 0.00000 0.00000 0.00004 0.00004 -2.71022 D44 -0.59291 0.00000 0.00000 0.00005 0.00005 -0.59287 D45 1.49599 0.00000 0.00000 0.00005 0.00005 1.49603 D46 1.42881 0.00000 0.00000 0.00004 0.00004 1.42885 D47 -2.73703 0.00000 0.00000 0.00005 0.00005 -2.73698 D48 -0.64813 0.00000 0.00000 0.00005 0.00005 -0.64808 D49 -0.60246 0.00000 0.00000 0.00003 0.00003 -0.60242 D50 1.51489 0.00000 0.00000 0.00004 0.00004 1.51493 D51 -2.67940 0.00000 0.00000 0.00004 0.00004 -2.67935 D52 3.12828 0.00000 0.00000 0.00001 0.00001 3.12829 D53 -0.98580 0.00000 0.00000 0.00003 0.00003 -0.98577 D54 1.08062 0.00000 0.00000 0.00002 0.00002 1.08063 D55 0.98030 0.00000 0.00000 0.00000 0.00000 0.98030 D56 -3.13378 0.00000 0.00000 0.00002 0.00002 -3.13376 D57 -1.06736 0.00000 0.00000 0.00001 0.00001 -1.06736 D58 -1.07367 0.00000 0.00000 -0.00001 -0.00001 -1.07368 D59 1.09543 0.00000 0.00000 0.00001 0.00001 1.09544 D60 -3.12134 0.00000 0.00000 0.00000 0.00000 -3.12134 D61 1.12330 0.00000 0.00000 -0.00001 -0.00001 1.12329 D62 -2.98977 0.00000 0.00000 -0.00002 -0.00002 -2.98978 D63 -0.95359 0.00000 0.00000 -0.00001 -0.00001 -0.95360 D64 -3.07243 0.00000 0.00000 0.00001 0.00001 -3.07242 D65 -0.96311 0.00000 0.00000 0.00001 0.00001 -0.96311 D66 1.12835 0.00000 0.00000 0.00002 0.00002 1.12837 D67 1.02820 0.00000 0.00000 0.00000 0.00000 1.02820 D68 3.13752 0.00000 0.00000 0.00000 0.00000 3.13752 D69 -1.05420 0.00000 0.00000 0.00001 0.00001 -1.05419 D70 -1.04265 0.00000 0.00000 -0.00001 -0.00001 -1.04266 D71 1.06667 0.00000 0.00000 -0.00002 -0.00002 1.06665 D72 -3.12505 0.00000 0.00000 0.00000 0.00000 -3.12505 D73 -3.11418 0.00000 0.00000 0.00004 0.00004 -3.11414 D74 -1.03843 0.00000 0.00000 0.00004 0.00004 -1.03839 D75 1.07243 0.00000 0.00000 0.00005 0.00005 1.07247 D76 -0.94318 0.00000 0.00000 0.00006 0.00006 -0.94312 D77 1.13258 0.00000 0.00000 0.00005 0.00005 1.13263 D78 -3.03975 0.00000 0.00000 0.00006 0.00006 -3.03969 D79 1.12377 0.00000 0.00000 0.00007 0.00007 1.12384 D80 -3.08366 0.00000 0.00000 0.00006 0.00006 -3.08360 D81 -0.97281 0.00000 0.00000 0.00007 0.00007 -0.97274 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000911 0.001800 YES RMS Displacement 0.000197 0.001200 YES Predicted change in Energy=-4.002194D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5324 -DE/DX = 0.0 ! ! R2 R(1,30) 1.0958 -DE/DX = 0.0 ! ! R3 R(1,31) 1.0967 -DE/DX = 0.0 ! ! R4 R(1,32) 1.0969 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5346 -DE/DX = 0.0 ! ! R6 R(2,28) 1.0994 -DE/DX = 0.0 ! ! R7 R(2,29) 1.0993 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5408 -DE/DX = 0.0 ! ! R9 R(3,26) 1.1014 -DE/DX = 0.0 ! ! R10 R(3,27) 1.0999 -DE/DX = 0.0 ! ! R11 R(4,5) 1.541 -DE/DX = 0.0 ! ! R12 R(4,22) 1.0976 -DE/DX = 0.0 ! ! R13 R(4,23) 1.4806 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5501 -DE/DX = 0.0 ! ! R15 R(5,20) 1.0997 -DE/DX = 0.0 ! ! R16 R(5,21) 1.0984 -DE/DX = 0.0 ! ! R17 R(6,7) 1.5385 -DE/DX = 0.0 ! ! R18 R(6,17) 1.4235 -DE/DX = 0.0 ! ! R19 R(6,19) 1.105 -DE/DX = 0.0 ! ! R20 R(7,8) 1.5353 -DE/DX = 0.0 ! ! R21 R(7,12) 1.5362 -DE/DX = 0.0 ! ! R22 R(7,16) 1.1008 -DE/DX = 0.0 ! ! R23 R(8,9) 1.0967 -DE/DX = 0.0 ! ! R24 R(8,10) 1.0923 -DE/DX = 0.0 ! ! R25 R(8,11) 1.0985 -DE/DX = 0.0 ! ! R26 R(12,13) 1.0961 -DE/DX = 0.0 ! ! R27 R(12,14) 1.0984 -DE/DX = 0.0 ! ! R28 R(12,15) 1.0954 -DE/DX = 0.0 ! ! R29 R(17,18) 0.9791 -DE/DX = 0.0 ! ! R30 R(23,24) 1.0209 -DE/DX = 0.0 ! ! R31 R(23,25) 1.0186 -DE/DX = 0.0 ! ! A1 A(2,1,30) 111.4113 -DE/DX = 0.0 ! ! A2 A(2,1,31) 111.0837 -DE/DX = 0.0 ! ! A3 A(2,1,32) 111.1942 -DE/DX = 0.0 ! ! A4 A(30,1,31) 107.7367 -DE/DX = 0.0 ! ! A5 A(30,1,32) 107.7124 -DE/DX = 0.0 ! ! A6 A(31,1,32) 107.5208 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.9907 -DE/DX = 0.0 ! ! A8 A(1,2,28) 109.457 -DE/DX = 0.0 ! ! A9 A(1,2,29) 108.9051 -DE/DX = 0.0 ! ! A10 A(3,2,28) 109.2076 -DE/DX = 0.0 ! ! A11 A(3,2,29) 109.8513 -DE/DX = 0.0 ! ! A12 A(28,2,29) 106.2028 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.7813 -DE/DX = 0.0 ! ! A14 A(2,3,26) 109.5047 -DE/DX = 0.0 ! ! A15 A(2,3,27) 108.7939 -DE/DX = 0.0 ! ! A16 A(4,3,26) 108.9445 -DE/DX = 0.0 ! ! A17 A(4,3,27) 108.4415 -DE/DX = 0.0 ! ! A18 A(26,3,27) 106.0087 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.1002 -DE/DX = 0.0 ! ! A20 A(3,4,22) 108.2294 -DE/DX = 0.0 ! ! A21 A(3,4,23) 114.8226 -DE/DX = 0.0 ! ! A22 A(5,4,22) 107.2981 -DE/DX = 0.0 ! ! A23 A(5,4,23) 109.7304 -DE/DX = 0.0 ! ! A24 A(22,4,23) 105.2239 -DE/DX = 0.0 ! ! A25 A(4,5,6) 114.1304 -DE/DX = 0.0 ! ! A26 A(4,5,20) 109.4499 -DE/DX = 0.0 ! ! A27 A(4,5,21) 107.4572 -DE/DX = 0.0 ! ! A28 A(6,5,20) 109.2068 -DE/DX = 0.0 ! ! A29 A(6,5,21) 109.8831 -DE/DX = 0.0 ! ! A30 A(20,5,21) 106.4233 -DE/DX = 0.0 ! ! A31 A(5,6,7) 113.0648 -DE/DX = 0.0 ! ! A32 A(5,6,17) 110.9726 -DE/DX = 0.0 ! ! A33 A(5,6,19) 108.0473 -DE/DX = 0.0 ! ! A34 A(7,6,17) 107.8358 -DE/DX = 0.0 ! ! A35 A(7,6,19) 107.6221 -DE/DX = 0.0 ! ! A36 A(17,6,19) 109.1953 -DE/DX = 0.0 ! ! A37 A(6,7,8) 110.9029 -DE/DX = 0.0 ! ! A38 A(6,7,12) 112.0672 -DE/DX = 0.0 ! ! A39 A(6,7,16) 106.4194 -DE/DX = 0.0 ! ! A40 A(8,7,12) 110.707 -DE/DX = 0.0 ! ! A41 A(8,7,16) 108.0866 -DE/DX = 0.0 ! ! A42 A(12,7,16) 108.4554 -DE/DX = 0.0 ! ! A43 A(7,8,9) 110.787 -DE/DX = 0.0 ! ! A44 A(7,8,10) 110.838 -DE/DX = 0.0 ! ! A45 A(7,8,11) 110.7808 -DE/DX = 0.0 ! ! A46 A(9,8,10) 108.7764 -DE/DX = 0.0 ! ! A47 A(9,8,11) 107.5789 -DE/DX = 0.0 ! ! A48 A(10,8,11) 107.9668 -DE/DX = 0.0 ! ! A49 A(7,12,13) 110.4469 -DE/DX = 0.0 ! ! A50 A(7,12,14) 110.9686 -DE/DX = 0.0 ! ! A51 A(7,12,15) 112.5647 -DE/DX = 0.0 ! ! A52 A(13,12,14) 107.353 -DE/DX = 0.0 ! ! A53 A(13,12,15) 107.4706 -DE/DX = 0.0 ! ! A54 A(14,12,15) 107.822 -DE/DX = 0.0 ! ! A55 A(6,17,18) 103.592 -DE/DX = 0.0 ! ! A56 A(4,23,24) 110.0273 -DE/DX = 0.0 ! ! A57 A(4,23,25) 110.2401 -DE/DX = 0.0 ! ! A58 A(24,23,25) 106.3128 -DE/DX = 0.0 ! ! D1 D(30,1,2,3) 179.8562 -DE/DX = 0.0 ! ! D2 D(30,1,2,28) -58.2117 -DE/DX = 0.0 ! ! D3 D(30,1,2,29) 57.4973 -DE/DX = 0.0 ! ! D4 D(31,1,2,3) -60.0191 -DE/DX = 0.0 ! ! D5 D(31,1,2,28) 61.913 -DE/DX = 0.0 ! ! D6 D(31,1,2,29) 177.6221 -DE/DX = 0.0 ! ! D7 D(32,1,2,3) 59.6873 -DE/DX = 0.0 ! ! D8 D(32,1,2,28) -178.3806 -DE/DX = 0.0 ! ! D9 D(32,1,2,29) -62.6716 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 177.8602 -DE/DX = 0.0 ! ! D11 D(1,2,3,26) -59.2601 -DE/DX = 0.0 ! ! D12 D(1,2,3,27) 56.1816 -DE/DX = 0.0 ! ! D13 D(28,2,3,4) 55.788 -DE/DX = 0.0 ! ! D14 D(28,2,3,26) 178.6678 -DE/DX = 0.0 ! ! D15 D(28,2,3,27) -65.8906 -DE/DX = 0.0 ! ! D16 D(29,2,3,4) -60.3116 -DE/DX = 0.0 ! ! D17 D(29,2,3,26) 62.5681 -DE/DX = 0.0 ! ! D18 D(29,2,3,27) 178.0097 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -172.3167 -DE/DX = 0.0 ! ! D20 D(2,3,4,22) -54.7591 -DE/DX = 0.0 ! ! D21 D(2,3,4,23) 62.4313 -DE/DX = 0.0 ! ! D22 D(26,3,4,5) 64.5031 -DE/DX = 0.0 ! ! D23 D(26,3,4,22) -177.9393 -DE/DX = 0.0 ! ! D24 D(26,3,4,23) -60.7489 -DE/DX = 0.0 ! ! D25 D(27,3,4,5) -50.4465 -DE/DX = 0.0 ! ! D26 D(27,3,4,22) 67.1112 -DE/DX = 0.0 ! ! D27 D(27,3,4,23) -175.6985 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -170.1006 -DE/DX = 0.0 ! ! D29 D(3,4,5,20) -47.384 -DE/DX = 0.0 ! ! D30 D(3,4,5,21) 67.7902 -DE/DX = 0.0 ! ! D31 D(22,4,5,6) 71.7768 -DE/DX = 0.0 ! ! D32 D(22,4,5,20) -165.5066 -DE/DX = 0.0 ! ! D33 D(22,4,5,21) -50.3323 -DE/DX = 0.0 ! ! D34 D(23,4,5,6) -42.0441 -DE/DX = 0.0 ! ! D35 D(23,4,5,20) 80.6725 -DE/DX = 0.0 ! ! D36 D(23,4,5,21) -164.1532 -DE/DX = 0.0 ! ! D37 D(3,4,23,24) 61.9603 -DE/DX = 0.0 ! ! D38 D(3,4,23,25) -54.9785 -DE/DX = 0.0 ! ! D39 D(5,4,23,24) -64.0036 -DE/DX = 0.0 ! ! D40 D(5,4,23,25) 179.0576 -DE/DX = 0.0 ! ! D41 D(22,4,23,24) -179.1531 -DE/DX = 0.0 ! ! D42 D(22,4,23,25) 63.9081 -DE/DX = 0.0 ! ! D43 D(4,5,6,7) -155.2863 -DE/DX = 0.0 ! ! D44 D(4,5,6,17) -33.9715 -DE/DX = 0.0 ! ! D45 D(4,5,6,19) 85.7137 -DE/DX = 0.0 ! ! D46 D(20,5,6,7) 81.8647 -DE/DX = 0.0 ! ! D47 D(20,5,6,17) -156.8205 -DE/DX = 0.0 ! ! D48 D(20,5,6,19) -37.1354 -DE/DX = 0.0 ! ! D49 D(21,5,6,7) -34.5182 -DE/DX = 0.0 ! ! D50 D(21,5,6,17) 86.7966 -DE/DX = 0.0 ! ! D51 D(21,5,6,19) -153.5182 -DE/DX = 0.0 ! ! D52 D(5,6,7,8) 179.2374 -DE/DX = 0.0 ! ! D53 D(5,6,7,12) -56.4821 -DE/DX = 0.0 ! ! D54 D(5,6,7,16) 61.9148 -DE/DX = 0.0 ! ! D55 D(17,6,7,8) 56.1672 -DE/DX = 0.0 ! ! D56 D(17,6,7,12) -179.5522 -DE/DX = 0.0 ! ! D57 D(17,6,7,16) -61.1554 -DE/DX = 0.0 ! ! D58 D(19,6,7,8) -61.517 -DE/DX = 0.0 ! ! D59 D(19,6,7,12) 62.7635 -DE/DX = 0.0 ! ! D60 D(19,6,7,16) -178.8396 -DE/DX = 0.0 ! ! D61 D(5,6,17,18) 64.3603 -DE/DX = 0.0 ! ! D62 D(7,6,17,18) -171.301 -DE/DX = 0.0 ! ! D63 D(19,6,17,18) -54.6367 -DE/DX = 0.0 ! ! D64 D(6,7,8,9) -176.0374 -DE/DX = 0.0 ! ! D65 D(6,7,8,10) -55.1823 -DE/DX = 0.0 ! ! D66 D(6,7,8,11) 64.6498 -DE/DX = 0.0 ! ! D67 D(12,7,8,9) 58.9117 -DE/DX = 0.0 ! ! D68 D(12,7,8,10) 179.7668 -DE/DX = 0.0 ! ! D69 D(12,7,8,11) -60.4011 -DE/DX = 0.0 ! ! D70 D(16,7,8,9) -59.7394 -DE/DX = 0.0 ! ! D71 D(16,7,8,10) 61.1157 -DE/DX = 0.0 ! ! D72 D(16,7,8,11) -179.0522 -DE/DX = 0.0 ! ! D73 D(6,7,12,13) -178.4295 -DE/DX = 0.0 ! ! D74 D(6,7,12,14) -59.4976 -DE/DX = 0.0 ! ! D75 D(6,7,12,15) 61.4455 -DE/DX = 0.0 ! ! D76 D(8,7,12,13) -54.04 -DE/DX = 0.0 ! ! D77 D(8,7,12,14) 64.8919 -DE/DX = 0.0 ! ! D78 D(8,7,12,15) -174.165 -DE/DX = 0.0 ! ! D79 D(16,7,12,13) 64.3872 -DE/DX = 0.0 ! ! D80 D(16,7,12,14) -176.6809 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 167 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Sun Jun 23 14:01:18 2019.