Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379058/Gau-26601.inp" -scrdir="/scratch/webmo-13362/379058/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 26602. 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 20-May-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %MEM=8GB -------------------------------------------- #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; ------------------------ C10H15ON (R,S)-ephedrine ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 N 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 H 3 B7 2 A6 1 D5 0 C 2 B8 1 A7 3 D6 0 H 9 B9 2 A8 1 D7 0 H 9 B10 2 A9 1 D8 0 H 9 B11 2 A10 1 D9 0 H 2 B12 1 A11 3 D10 0 C 1 B13 2 A12 3 D11 0 C 14 B14 1 A13 2 D12 0 C 15 B15 14 A14 1 D13 0 C 16 B16 15 A15 14 D14 0 C 17 B17 16 A16 15 D15 0 C 14 B18 15 A17 16 D16 0 H 19 B19 14 A18 15 D17 0 H 18 B20 19 A19 14 D18 0 H 17 B21 16 A20 15 D19 0 H 16 B22 17 A21 18 D20 0 H 15 B23 16 A22 17 D21 0 H 1 B24 2 A23 3 D22 0 O 1 B25 2 A24 3 D23 0 H 26 B26 1 A25 2 D24 0 Variables: B1 1.54916 B2 1.45624 B3 1.44775 B4 1.11384 B5 1.11365 B6 1.11353 B7 1.02049 B8 1.53917 B9 1.11347 B10 1.11377 B11 1.11232 B12 1.1159 B13 1.52348 B14 1.34816 B15 1.34179 B16 1.34058 B17 1.34049 B18 1.34655 B19 1.10084 B20 1.104 B21 1.10368 B22 1.10462 B23 1.10235 B24 1.11835 B25 1.41265 B26 0.9422 A1 108.52656 A2 114.61379 A3 108.77432 A4 111.62753 A5 110.83015 A6 108.73778 A7 111.54917 A8 112.08305 A9 111.37602 A10 111.76987 A11 108.42132 A12 116.97463 A13 120.18387 A14 121.74806 A15 120.06311 A16 119.20693 A17 117.143 A18 121.02446 A19 120.06023 A20 120.38428 A21 119.77448 A22 117.45787 A23 108.27688 A24 108.31326 A25 105.5638 D1 -173.08737 D2 172.87861 D3 -68.72927 D4 54.37546 D5 -51.31249 D6 123.64765 D7 170.35044 D8 -68.5552 D9 51.54024 D10 -115.5663 D11 175.74969 D12 153.62767 D13 179.93477 D14 -0.27396 D15 -0.54533 D16 1.22568 D17 178.53814 D18 -179.6211 D19 -179.98972 D20 179.19499 D21 179.18908 D22 55.31653 D23 -59.85219 D24 -95.64183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5492 estimate D2E/DX2 ! ! R2 R(1,14) 1.5235 estimate D2E/DX2 ! ! R3 R(1,25) 1.1184 estimate D2E/DX2 ! ! R4 R(1,26) 1.4126 estimate D2E/DX2 ! ! R5 R(2,3) 1.4562 estimate D2E/DX2 ! ! R6 R(2,9) 1.5392 estimate D2E/DX2 ! ! R7 R(2,13) 1.1159 estimate D2E/DX2 ! ! R8 R(3,4) 1.4478 estimate D2E/DX2 ! ! R9 R(3,8) 1.0205 estimate D2E/DX2 ! ! R10 R(4,5) 1.1138 estimate D2E/DX2 ! ! R11 R(4,6) 1.1137 estimate D2E/DX2 ! ! R12 R(4,7) 1.1135 estimate D2E/DX2 ! ! R13 R(9,10) 1.1135 estimate D2E/DX2 ! ! R14 R(9,11) 1.1138 estimate D2E/DX2 ! ! R15 R(9,12) 1.1123 estimate D2E/DX2 ! ! R16 R(14,15) 1.3482 estimate D2E/DX2 ! ! R17 R(14,19) 1.3466 estimate D2E/DX2 ! ! R18 R(15,16) 1.3418 estimate D2E/DX2 ! ! R19 R(15,24) 1.1023 estimate D2E/DX2 ! ! R20 R(16,17) 1.3406 estimate D2E/DX2 ! ! R21 R(16,23) 1.1046 estimate D2E/DX2 ! ! R22 R(17,18) 1.3405 estimate D2E/DX2 ! ! R23 R(17,22) 1.1037 estimate D2E/DX2 ! ! R24 R(18,19) 1.3424 estimate D2E/DX2 ! ! R25 R(18,21) 1.104 estimate D2E/DX2 ! ! R26 R(19,20) 1.1008 estimate D2E/DX2 ! ! R27 R(26,27) 0.9422 estimate D2E/DX2 ! ! A1 A(2,1,14) 116.9746 estimate D2E/DX2 ! ! A2 A(2,1,25) 108.2769 estimate D2E/DX2 ! ! A3 A(2,1,26) 108.3133 estimate D2E/DX2 ! ! A4 A(14,1,25) 106.6426 estimate D2E/DX2 ! ! A5 A(14,1,26) 109.6001 estimate D2E/DX2 ! ! A6 A(25,1,26) 106.5491 estimate D2E/DX2 ! ! A7 A(1,2,3) 108.5266 estimate D2E/DX2 ! ! A8 A(1,2,9) 111.5492 estimate D2E/DX2 ! ! A9 A(1,2,13) 108.4213 estimate D2E/DX2 ! ! A10 A(3,2,9) 111.8353 estimate D2E/DX2 ! ! A11 A(3,2,13) 106.7272 estimate D2E/DX2 ! ! A12 A(9,2,13) 109.6088 estimate D2E/DX2 ! ! A13 A(2,3,4) 114.6138 estimate D2E/DX2 ! ! A14 A(2,3,8) 108.7378 estimate D2E/DX2 ! ! A15 A(4,3,8) 108.6367 estimate D2E/DX2 ! ! A16 A(3,4,5) 108.7743 estimate D2E/DX2 ! ! A17 A(3,4,6) 111.6275 estimate D2E/DX2 ! ! A18 A(3,4,7) 110.8302 estimate D2E/DX2 ! ! A19 A(5,4,6) 107.4508 estimate D2E/DX2 ! ! A20 A(5,4,7) 107.929 estimate D2E/DX2 ! ! A21 A(6,4,7) 110.0885 estimate D2E/DX2 ! ! A22 A(2,9,10) 112.083 estimate D2E/DX2 ! ! A23 A(2,9,11) 111.376 estimate D2E/DX2 ! ! A24 A(2,9,12) 111.7699 estimate D2E/DX2 ! ! A25 A(10,9,11) 107.9756 estimate D2E/DX2 ! ! A26 A(10,9,12) 105.9785 estimate D2E/DX2 ! ! A27 A(11,9,12) 107.3654 estimate D2E/DX2 ! ! A28 A(1,14,15) 120.1839 estimate D2E/DX2 ! ! A29 A(1,14,19) 122.6598 estimate D2E/DX2 ! ! A30 A(15,14,19) 117.143 estimate D2E/DX2 ! ! A31 A(14,15,16) 121.7481 estimate D2E/DX2 ! ! A32 A(14,15,24) 120.7919 estimate D2E/DX2 ! ! A33 A(16,15,24) 117.4579 estimate D2E/DX2 ! ! A34 A(15,16,17) 120.0631 estimate D2E/DX2 ! ! A35 A(15,16,23) 120.1619 estimate D2E/DX2 ! ! A36 A(17,16,23) 119.7745 estimate D2E/DX2 ! ! A37 A(16,17,18) 119.2069 estimate D2E/DX2 ! ! A38 A(16,17,22) 120.3843 estimate D2E/DX2 ! ! A39 A(18,17,22) 120.4064 estimate D2E/DX2 ! ! A40 A(17,18,19) 120.1664 estimate D2E/DX2 ! ! A41 A(17,18,21) 119.7729 estimate D2E/DX2 ! ! A42 A(19,18,21) 120.0602 estimate D2E/DX2 ! ! A43 A(14,19,18) 121.6571 estimate D2E/DX2 ! ! A44 A(14,19,20) 121.0245 estimate D2E/DX2 ! ! A45 A(18,19,20) 117.3184 estimate D2E/DX2 ! ! A46 A(1,26,27) 105.5638 estimate D2E/DX2 ! ! D1 D(14,1,2,3) 175.7497 estimate D2E/DX2 ! ! D2 D(14,1,2,9) -60.6027 estimate D2E/DX2 ! ! D3 D(14,1,2,13) 60.1834 estimate D2E/DX2 ! ! D4 D(25,1,2,3) 55.3165 estimate D2E/DX2 ! ! D5 D(25,1,2,9) 178.9642 estimate D2E/DX2 ! ! D6 D(25,1,2,13) -60.2498 estimate D2E/DX2 ! ! D7 D(26,1,2,3) -59.8522 estimate D2E/DX2 ! ! D8 D(26,1,2,9) 63.7955 estimate D2E/DX2 ! ! D9 D(26,1,2,13) -175.4185 estimate D2E/DX2 ! ! D10 D(2,1,14,15) 153.6277 estimate D2E/DX2 ! ! D11 D(2,1,14,19) -27.7368 estimate D2E/DX2 ! ! D12 D(25,1,14,15) -85.079 estimate D2E/DX2 ! ! D13 D(25,1,14,19) 93.5565 estimate D2E/DX2 ! ! D14 D(26,1,14,15) 29.8831 estimate D2E/DX2 ! ! D15 D(26,1,14,19) -151.4814 estimate D2E/DX2 ! ! D16 D(2,1,26,27) -95.6418 estimate D2E/DX2 ! ! D17 D(14,1,26,27) 33.0432 estimate D2E/DX2 ! ! D18 D(25,1,26,27) 148.065 estimate D2E/DX2 ! ! D19 D(1,2,3,4) -173.0874 estimate D2E/DX2 ! ! D20 D(1,2,3,8) -51.3125 estimate D2E/DX2 ! ! D21 D(9,2,3,4) 63.4366 estimate D2E/DX2 ! ! D22 D(9,2,3,8) -174.7886 estimate D2E/DX2 ! ! D23 D(13,2,3,4) -56.4264 estimate D2E/DX2 ! ! D24 D(13,2,3,8) 65.3485 estimate D2E/DX2 ! ! D25 D(1,2,9,10) 170.3504 estimate D2E/DX2 ! ! D26 D(1,2,9,11) -68.5552 estimate D2E/DX2 ! ! D27 D(1,2,9,12) 51.5402 estimate D2E/DX2 ! ! D28 D(3,2,9,10) -67.8966 estimate D2E/DX2 ! ! D29 D(3,2,9,11) 53.1978 estimate D2E/DX2 ! ! D30 D(3,2,9,12) 173.2932 estimate D2E/DX2 ! ! D31 D(13,2,9,10) 50.2609 estimate D2E/DX2 ! ! D32 D(13,2,9,11) 171.3552 estimate D2E/DX2 ! ! D33 D(13,2,9,12) -68.5493 estimate D2E/DX2 ! ! D34 D(2,3,4,5) 172.8786 estimate D2E/DX2 ! ! D35 D(2,3,4,6) -68.7293 estimate D2E/DX2 ! ! D36 D(2,3,4,7) 54.3755 estimate D2E/DX2 ! ! D37 D(8,3,4,5) 51.0486 estimate D2E/DX2 ! ! D38 D(8,3,4,6) 169.4407 estimate D2E/DX2 ! ! D39 D(8,3,4,7) -67.4546 estimate D2E/DX2 ! ! D40 D(1,14,15,16) 179.9348 estimate D2E/DX2 ! ! D41 D(1,14,15,24) 0.4894 estimate D2E/DX2 ! ! D42 D(19,14,15,16) 1.2257 estimate D2E/DX2 ! ! D43 D(19,14,15,24) -178.2197 estimate D2E/DX2 ! ! D44 D(1,14,19,18) 179.9212 estimate D2E/DX2 ! ! D45 D(1,14,19,20) -0.1364 estimate D2E/DX2 ! ! D46 D(15,14,19,18) -1.4043 estimate D2E/DX2 ! ! D47 D(15,14,19,20) 178.5381 estimate D2E/DX2 ! ! D48 D(14,15,16,17) -0.274 estimate D2E/DX2 ! ! D49 D(14,15,16,23) 179.9867 estimate D2E/DX2 ! ! D50 D(24,15,16,17) 179.1891 estimate D2E/DX2 ! ! D51 D(24,15,16,23) -0.5502 estimate D2E/DX2 ! ! D52 D(15,16,17,18) -0.5453 estimate D2E/DX2 ! ! D53 D(15,16,17,22) -179.9897 estimate D2E/DX2 ! ! D54 D(23,16,17,18) 179.195 estimate D2E/DX2 ! ! D55 D(23,16,17,22) -0.2494 estimate D2E/DX2 ! ! D56 D(16,17,18,19) 0.3699 estimate D2E/DX2 ! ! D57 D(16,17,18,21) -179.3755 estimate D2E/DX2 ! ! D58 D(22,17,18,19) 179.8142 estimate D2E/DX2 ! ! D59 D(22,17,18,21) 0.0688 estimate D2E/DX2 ! ! D60 D(17,18,19,14) 0.6342 estimate D2E/DX2 ! ! D61 D(17,18,19,20) -179.3102 estimate D2E/DX2 ! ! D62 D(21,18,19,14) -179.6211 estimate D2E/DX2 ! ! D63 D(21,18,19,20) 0.4345 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 146 maximum allowed number of steps= 162. 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 1.549157 3 7 0 1.380772 0.000000 2.011869 4 6 0 1.537335 -0.158413 3.442387 5 1 0 2.620634 -0.274969 3.673716 6 1 0 1.171745 0.735563 3.996802 7 1 0 1.010303 -1.071952 3.799646 8 1 0 1.883543 -0.754342 1.543265 9 6 0 -0.793221 1.191742 2.114495 10 1 0 -0.945914 1.109014 3.214335 11 1 0 -0.275984 2.156892 1.910918 12 1 0 -1.809934 1.259419 1.668445 13 1 0 -0.456897 -0.955059 1.901784 14 6 0 -1.354006 -0.100627 -0.691046 15 6 0 -1.522501 0.405939 -1.929001 16 6 0 -2.700593 0.333533 -2.567163 17 6 0 -3.748549 -0.258977 -1.977361 18 6 0 -3.599325 -0.784206 -0.753119 19 6 0 -2.414615 -0.708518 -0.126434 20 1 0 -2.341296 -1.165574 0.872351 21 1 0 -4.453323 -1.283442 -0.262951 22 1 0 -4.719965 -0.321649 -2.497489 23 1 0 -2.809452 0.757676 -3.581288 24 1 0 -0.686119 0.890174 -2.459243 25 1 0 0.604285 -0.873236 -0.350725 26 8 0 0.673545 1.159694 -0.443871 27 1 0 -0.001072 1.796626 -0.608016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549157 0.000000 3 N 2.440112 1.456239 0.000000 4 C 3.773397 2.443934 1.447754 0.000000 5 H 4.521009 3.384831 2.091556 1.113838 0.000000 6 H 4.229476 2.811584 2.127136 1.113654 1.795783 7 H 4.075181 2.689702 2.117186 1.113531 1.801168 8 H 2.549202 2.028990 1.020490 2.020312 2.304762 9 C 2.553534 1.539173 2.481335 3.002950 4.029493 10 H 3.529393 2.213026 2.844170 2.797303 3.853142 11 H 2.894815 2.204364 2.721619 3.315744 4.172745 12 H 2.765087 2.208218 3.447416 4.044914 5.099548 13 H 2.176620 1.115902 2.073953 2.642927 3.615724 14 C 1.523484 2.619536 3.846412 5.044647 5.905871 15 C 2.490751 3.818426 4.911643 6.207488 7.001403 16 C 3.740959 4.934424 6.142989 7.369990 8.224008 17 C 4.246015 5.153155 6.503149 7.571284 8.514776 18 C 3.759961 4.344030 5.749913 6.661769 7.651411 19 C 2.519593 3.023238 4.413535 5.353224 6.323198 20 H 2.757032 2.701536 4.063355 4.760592 5.767285 21 H 4.642031 4.976248 6.392080 7.133247 8.158139 22 H 5.349671 6.225502 7.593205 8.629171 9.590118 23 H 4.614403 5.898182 7.029612 8.310583 9.120706 24 H 2.703895 4.162985 5.005526 6.393162 7.064373 25 H 1.118351 2.176523 2.635778 3.971053 4.540894 26 O 1.412648 2.402231 2.806371 4.193631 4.775347 27 H 1.896720 2.807358 3.464268 4.753381 5.431213 6 7 8 9 10 6 H 0.000000 7 H 1.825389 0.000000 8 H 2.957418 2.440222 0.000000 9 C 2.759035 3.349141 3.358364 0.000000 10 H 2.288274 2.987639 3.777618 1.113466 0.000000 11 H 2.909813 3.955662 3.643351 1.113773 1.801596 12 H 3.819173 4.234506 4.208643 1.112315 1.777337 13 H 3.146391 2.401712 2.376233 2.183372 2.494458 14 C 5.390228 5.167180 3.987632 3.139388 4.108743 15 C 6.517880 6.435577 5.000402 4.183204 5.223091 16 C 7.631663 7.502160 6.252471 5.127623 6.091469 17 C 7.803142 7.528705 6.660379 5.251840 6.056390 18 C 6.901779 6.485302 5.944419 4.472337 5.134741 19 C 5.652293 5.222667 4.611307 3.355840 4.076915 20 H 5.071289 4.450959 4.297500 3.081622 3.550455 21 H 7.339160 6.811801 6.610464 5.017483 5.487922 22 H 8.832088 8.547096 7.753789 6.243402 6.993940 23 H 8.560249 8.509774 7.111360 6.057684 7.055260 24 H 6.719828 6.775063 5.032660 4.584920 5.683737 25 H 4.670251 4.174916 2.288632 3.506346 4.363724 26 O 4.488616 4.806359 3.012696 2.949180 4.000960 27 H 4.868850 5.355287 3.832391 2.899215 3.996986 11 12 13 14 15 11 H 0.000000 12 H 1.793670 0.000000 13 H 3.117218 2.605584 0.000000 14 C 3.609534 2.761303 2.873609 0.000000 15 C 4.400525 3.708459 4.202707 1.348159 0.000000 16 C 5.408935 4.426163 5.163926 2.349810 1.341788 17 C 5.745767 4.399506 5.134907 2.722777 2.323735 18 C 5.176074 3.638997 4.117348 2.347891 2.666898 19 C 4.115229 2.731301 2.829684 1.346554 2.299376 20 H 4.047581 2.607049 2.157547 2.133791 3.314763 21 H 5.831960 4.145352 4.556900 3.344859 3.770869 22 H 6.732473 5.321943 6.158617 3.826457 3.328114 23 H 6.208106 5.367539 6.207419 3.347910 2.123679 24 H 4.568489 4.293846 4.740885 2.134076 1.102349 25 H 3.882213 3.801805 2.491305 2.132521 2.941166 26 O 2.727827 3.261823 3.354427 2.400098 2.756152 27 H 2.559374 2.956830 3.752151 2.331715 2.448215 16 17 18 19 20 16 C 0.000000 17 C 1.340577 0.000000 18 C 2.312534 1.340485 0.000000 19 C 2.669235 2.325381 1.342387 0.000000 20 H 3.769175 3.305017 2.090510 1.100839 0.000000 21 H 3.316031 2.117884 1.103999 2.122618 2.400721 22 H 2.124142 1.103681 2.124293 3.329597 4.210238 23 H 1.104625 2.118506 3.316600 3.773809 4.873701 24 H 2.092750 3.306242 3.768445 3.314440 4.250321 25 H 4.158258 4.687261 4.223764 3.031698 3.202784 26 O 4.071329 4.890719 4.704445 3.623218 4.028471 27 H 3.642295 4.488228 4.430482 3.511816 4.054967 21 22 23 24 25 21 H 0.000000 22 H 2.447305 0.000000 23 H 4.228455 2.447371 0.000000 24 H 4.872384 4.212113 2.405220 0.000000 25 H 5.074975 5.767190 4.974938 3.036545 0.000000 26 O 5.682114 5.958328 4.704919 2.446028 2.036241 27 H 5.424797 5.506828 4.219806 2.172093 2.749694 26 27 26 O 0.000000 27 H 0.942196 0.000000 Stoichiometry C10H15NO Framework group C1[X(C10H15NO)] Deg. of freedom 75 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 0.488816 0.690911 -0.449882 2 6 0 1.613158 -0.312668 -0.091314 3 7 0 2.896050 0.292797 -0.420304 4 6 0 4.033300 -0.592745 -0.284407 5 1 0 4.938063 -0.077627 -0.680251 6 1 0 4.232180 -0.844739 0.781975 7 1 0 3.882812 -1.524137 -0.875857 8 1 0 2.860923 0.633311 -1.381666 9 6 0 1.542394 -0.736561 1.386645 10 1 0 2.231529 -1.581263 1.613317 11 1 0 1.800430 0.108875 2.064249 12 1 0 0.524880 -1.087889 1.666784 13 1 0 1.505220 -1.211188 -0.744191 14 6 0 -0.946756 0.211872 -0.274788 15 6 0 -1.934029 1.099922 -0.041993 16 6 0 -3.209069 0.712900 0.115751 17 6 0 -3.531112 -0.586098 0.038045 18 6 0 -2.567997 -1.485138 -0.209011 19 6 0 -1.296574 -1.085070 -0.368481 20 1 0 -0.545549 -1.861367 -0.581019 21 1 0 -2.824387 -2.556246 -0.285210 22 1 0 -4.578213 -0.910313 0.166790 23 1 0 -3.997343 1.463065 0.305678 24 1 0 -1.719600 2.179621 0.016693 25 1 0 0.602585 0.975483 -1.525422 26 8 0 0.689946 1.869968 0.301747 27 1 0 0.141764 1.781149 1.062891 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2674237 0.5113156 0.4562681 Standard basis: 6-31G(d) (6D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 396 primitive gaussians, 210 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 712.0323544626 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 210 RedAO= T EigKep= 3.10D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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. Keep R1 ints in memory in canonical form, NReq=250284922. 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) = -520.019802768 A.U. after 14 cycles NFock= 14 Conv=0.40D-08 -V/T= 2.0081 ********************************************************************** 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) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13564 -14.30707 -10.23858 -10.21144 -10.19994 Alpha occ. eigenvalues -- -10.18726 -10.18150 -10.18124 -10.18003 -10.17982 Alpha occ. eigenvalues -- -10.17927 -10.17607 -1.02731 -0.89864 -0.88312 Alpha occ. eigenvalues -- -0.78032 -0.75830 -0.74001 -0.68355 -0.65151 Alpha occ. eigenvalues -- -0.61096 -0.59716 -0.56581 -0.53912 -0.49511 Alpha occ. eigenvalues -- -0.47379 -0.46954 -0.46017 -0.44325 -0.43753 Alpha occ. eigenvalues -- -0.42217 -0.41440 -0.39542 -0.38827 -0.37322 Alpha occ. eigenvalues -- -0.37210 -0.35373 -0.35207 -0.34527 -0.33665 Alpha occ. eigenvalues -- -0.31596 -0.27113 -0.26023 -0.24897 -0.20777 Alpha virt. eigenvalues -- 0.00376 0.00606 0.07893 0.08629 0.10068 Alpha virt. eigenvalues -- 0.12079 0.12798 0.13859 0.14534 0.14988 Alpha virt. eigenvalues -- 0.15901 0.17102 0.17609 0.18657 0.18913 Alpha virt. eigenvalues -- 0.19307 0.19815 0.21607 0.21996 0.25195 Alpha virt. eigenvalues -- 0.26452 0.27097 0.28530 0.30574 0.33049 Alpha virt. eigenvalues -- 0.34352 0.37010 0.38175 0.48687 0.51442 Alpha virt. eigenvalues -- 0.51889 0.53217 0.54939 0.55868 0.56491 Alpha virt. eigenvalues -- 0.57296 0.59572 0.60015 0.60363 0.61193 Alpha virt. eigenvalues -- 0.62335 0.62701 0.62883 0.63621 0.64242 Alpha virt. eigenvalues -- 0.67577 0.68508 0.69593 0.69743 0.71356 Alpha virt. eigenvalues -- 0.75726 0.77998 0.78327 0.80210 0.80523 Alpha virt. eigenvalues -- 0.81920 0.82271 0.83006 0.84715 0.85431 Alpha virt. eigenvalues -- 0.86174 0.87573 0.88622 0.90026 0.90409 Alpha virt. eigenvalues -- 0.91930 0.92269 0.94225 0.95958 0.97461 Alpha virt. eigenvalues -- 0.97778 1.00404 1.01426 1.03650 1.05390 Alpha virt. eigenvalues -- 1.06847 1.08373 1.11460 1.13917 1.15629 Alpha virt. eigenvalues -- 1.18489 1.21492 1.23254 1.24189 1.27636 Alpha virt. eigenvalues -- 1.29725 1.31308 1.35918 1.39071 1.42709 Alpha virt. eigenvalues -- 1.45878 1.46777 1.48116 1.49065 1.50782 Alpha virt. eigenvalues -- 1.52111 1.52559 1.63845 1.68872 1.71373 Alpha virt. eigenvalues -- 1.71640 1.73814 1.77451 1.81529 1.83985 Alpha virt. eigenvalues -- 1.85136 1.88292 1.89361 1.91461 1.93276 Alpha virt. eigenvalues -- 1.95516 1.96867 1.98806 1.99933 2.05229 Alpha virt. eigenvalues -- 2.07284 2.11401 2.12756 2.13988 2.15718 Alpha virt. eigenvalues -- 2.18300 2.19267 2.19947 2.22023 2.24824 Alpha virt. eigenvalues -- 2.25346 2.28449 2.29809 2.33423 2.34116 Alpha virt. eigenvalues -- 2.35772 2.36474 2.37266 2.39245 2.44672 Alpha virt. eigenvalues -- 2.52565 2.53919 2.57442 2.61515 2.63534 Alpha virt. eigenvalues -- 2.66720 2.71678 2.74886 2.77250 2.80451 Alpha virt. eigenvalues -- 2.82393 2.82781 2.85230 2.89423 2.94210 Alpha virt. eigenvalues -- 3.00094 3.16669 3.56301 3.84103 3.95284 Alpha virt. eigenvalues -- 4.12973 4.13189 4.17694 4.21906 4.26446 Alpha virt. eigenvalues -- 4.34306 4.35445 4.47233 4.59040 4.76107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.960831 0.314667 -0.037696 0.004122 -0.000155 0.000120 2 C 0.314667 4.958532 0.311784 -0.048439 0.005529 -0.005402 3 N -0.037696 0.311784 6.881639 0.324117 -0.033535 -0.040346 4 C 0.004122 -0.048439 0.324117 4.961989 0.377778 0.381763 5 H -0.000155 0.005529 -0.033535 0.377778 0.574875 -0.025995 6 H 0.000120 -0.005402 -0.040346 0.381763 -0.025995 0.571488 7 H -0.000186 -0.008391 -0.057636 0.350470 -0.038406 -0.045807 8 H -0.004056 -0.042584 0.307162 -0.041863 -0.004818 0.005938 9 C -0.023032 0.339690 -0.061806 -0.004741 0.000134 0.005039 10 H 0.004244 -0.026200 -0.002433 0.001696 -0.000023 0.001255 11 H -0.007715 -0.029966 0.002389 -0.000335 -0.000044 -0.000192 12 H -0.007872 -0.028444 0.003664 0.000043 -0.000002 -0.000146 13 H -0.042643 0.343811 -0.067696 -0.007348 -0.000252 -0.001665 14 C 0.334510 -0.030714 0.003695 -0.000132 0.000001 -0.000001 15 C -0.071793 0.011478 -0.000080 0.000002 0.000000 0.000000 16 C 0.006646 0.000011 0.000001 0.000000 0.000000 0.000000 17 C 0.000616 -0.000004 0.000000 0.000000 0.000000 0.000000 18 C 0.007429 -0.000063 -0.000003 0.000000 0.000000 0.000000 19 C -0.062007 -0.008956 0.000188 -0.000005 0.000000 0.000000 20 H -0.013830 0.004849 -0.000249 -0.000006 0.000000 -0.000004 21 H -0.000204 0.000007 0.000000 0.000000 0.000000 0.000000 22 H 0.000015 0.000000 0.000000 0.000000 0.000000 0.000000 23 H -0.000222 0.000001 0.000000 0.000000 0.000000 0.000000 24 H -0.012884 0.000807 -0.000001 0.000000 0.000000 0.000000 25 H 0.364940 -0.063227 -0.005738 -0.000029 -0.000002 0.000006 26 O 0.265719 -0.065644 -0.000406 0.000098 0.000007 -0.000002 27 H -0.044575 -0.006192 0.000344 -0.000007 0.000000 -0.000006 7 8 9 10 11 12 1 C -0.000186 -0.004056 -0.023032 0.004244 -0.007715 -0.007872 2 C -0.008391 -0.042584 0.339690 -0.026200 -0.029966 -0.028444 3 N -0.057636 0.307162 -0.061806 -0.002433 0.002389 0.003664 4 C 0.350470 -0.041863 -0.004741 0.001696 -0.000335 0.000043 5 H -0.038406 -0.004818 0.000134 -0.000023 -0.000044 -0.000002 6 H -0.045807 0.005938 0.005039 0.001255 -0.000192 -0.000146 7 H 0.678376 -0.004073 -0.002261 0.000291 0.000307 0.000048 8 H -0.004073 0.481657 0.007471 -0.000094 0.000006 -0.000184 9 C -0.002261 0.007471 5.197364 0.367729 0.359371 0.359085 10 H 0.000291 -0.000094 0.367729 0.569257 -0.028427 -0.029016 11 H 0.000307 0.000006 0.359371 -0.028427 0.556138 -0.027099 12 H 0.000048 -0.000184 0.359085 -0.029016 -0.027099 0.569804 13 H 0.018029 -0.003253 -0.059164 -0.004275 0.006268 0.000393 14 C 0.000032 0.000040 -0.008902 0.000087 0.000545 0.005266 15 C 0.000000 -0.000016 -0.000708 -0.000004 -0.000186 -0.000211 16 C 0.000000 0.000000 0.000004 0.000000 -0.000006 -0.000102 17 C 0.000000 0.000000 0.000007 0.000000 0.000000 -0.000012 18 C 0.000000 0.000000 -0.000254 0.000004 0.000018 -0.000045 19 C -0.000015 -0.000004 -0.004369 0.000094 0.000175 0.006139 20 H 0.000052 -0.000018 -0.001389 0.000068 0.000039 0.000641 21 H 0.000000 0.000000 -0.000003 0.000000 0.000000 0.000003 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 -0.000002 -0.000075 0.000000 -0.000022 -0.000002 25 H -0.000062 0.008612 0.005938 -0.000112 0.000044 0.000169 26 O -0.000003 0.000263 -0.002647 0.000193 0.007380 0.000003 27 H 0.000002 0.000012 0.003574 -0.000027 0.001110 0.000477 13 14 15 16 17 18 1 C -0.042643 0.334510 -0.071793 0.006646 0.000616 0.007429 2 C 0.343811 -0.030714 0.011478 0.000011 -0.000004 -0.000063 3 N -0.067696 0.003695 -0.000080 0.000001 0.000000 -0.000003 4 C -0.007348 -0.000132 0.000002 0.000000 0.000000 0.000000 5 H -0.000252 0.000001 0.000000 0.000000 0.000000 0.000000 6 H -0.001665 -0.000001 0.000000 0.000000 0.000000 0.000000 7 H 0.018029 0.000032 0.000000 0.000000 0.000000 0.000000 8 H -0.003253 0.000040 -0.000016 0.000000 0.000000 0.000000 9 C -0.059164 -0.008902 -0.000708 0.000004 0.000007 -0.000254 10 H -0.004275 0.000087 -0.000004 0.000000 0.000000 0.000004 11 H 0.006268 0.000545 -0.000186 -0.000006 0.000000 0.000018 12 H 0.000393 0.005266 -0.000211 -0.000102 -0.000012 -0.000045 13 H 0.716208 -0.004927 -0.000603 -0.000011 0.000005 0.000471 14 C -0.004927 4.816732 0.506664 -0.033645 -0.044206 -0.010650 15 C -0.000603 0.506664 5.074495 0.519982 -0.037238 -0.060254 16 C -0.000011 -0.033645 0.519982 4.861123 0.574389 -0.028968 17 C 0.000005 -0.044206 -0.037238 0.574389 4.815157 0.575817 18 C 0.000471 -0.010650 -0.060254 -0.028968 0.575817 4.845599 19 C 0.001818 0.527995 -0.056659 -0.056591 -0.038572 0.529755 20 H 0.007846 -0.053192 0.007530 0.000762 0.006023 -0.048139 21 H -0.000004 0.004054 0.001233 0.005576 -0.045521 0.354373 22 H 0.000000 0.001139 0.005609 -0.045287 0.355457 -0.044804 23 H 0.000000 0.004302 -0.040699 0.354919 -0.045574 0.005383 24 H -0.000017 -0.059180 0.352831 -0.039273 0.006004 0.000632 25 H -0.000977 -0.032561 -0.011148 -0.000421 0.000034 -0.000221 26 O 0.004089 -0.048656 0.001461 0.001231 -0.000006 -0.000083 27 H 0.000006 0.007696 0.002794 -0.000891 -0.000065 -0.000093 19 20 21 22 23 24 1 C -0.062007 -0.013830 -0.000204 0.000015 -0.000222 -0.012884 2 C -0.008956 0.004849 0.000007 0.000000 0.000001 0.000807 3 N 0.000188 -0.000249 0.000000 0.000000 0.000000 -0.000001 4 C -0.000005 -0.000006 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 -0.000004 0.000000 0.000000 0.000000 0.000000 7 H -0.000015 0.000052 0.000000 0.000000 0.000000 0.000000 8 H -0.000004 -0.000018 0.000000 0.000000 0.000000 -0.000002 9 C -0.004369 -0.001389 -0.000003 0.000000 0.000000 -0.000075 10 H 0.000094 0.000068 0.000000 0.000000 0.000000 0.000000 11 H 0.000175 0.000039 0.000000 0.000000 0.000000 -0.000022 12 H 0.006139 0.000641 0.000003 0.000000 0.000000 -0.000002 13 H 0.001818 0.007846 -0.000004 0.000000 0.000000 -0.000017 14 C 0.527995 -0.053192 0.004054 0.001139 0.004302 -0.059180 15 C -0.056659 0.007530 0.001233 0.005609 -0.040699 0.352831 16 C -0.056591 0.000762 0.005576 -0.045287 0.354919 -0.039273 17 C -0.038572 0.006023 -0.045521 0.355457 -0.045574 0.006004 18 C 0.529755 -0.048139 0.354373 -0.044804 0.005383 0.000632 19 C 5.011994 0.354538 -0.040103 0.005669 0.001390 0.007035 20 H 0.354538 0.614423 -0.007645 -0.000243 0.000027 -0.000195 21 H -0.040103 -0.007645 0.610232 -0.007274 -0.000248 0.000026 22 H 0.005669 -0.000243 -0.007274 0.613144 -0.007276 -0.000235 23 H 0.001390 0.000027 -0.000248 -0.007276 0.609000 -0.007424 24 H 0.007035 -0.000195 0.000026 -0.000235 -0.007424 0.598739 25 H 0.002274 0.000388 0.000004 0.000000 0.000005 -0.000569 26 O 0.004140 0.000106 0.000000 0.000000 0.000004 0.015189 27 H 0.001866 0.000054 0.000001 0.000000 0.000028 0.000149 25 26 27 1 C 0.364940 0.265719 -0.044575 2 C -0.063227 -0.065644 -0.006192 3 N -0.005738 -0.000406 0.000344 4 C -0.000029 0.000098 -0.000007 5 H -0.000002 0.000007 0.000000 6 H 0.000006 -0.000002 -0.000006 7 H -0.000062 -0.000003 0.000002 8 H 0.008612 0.000263 0.000012 9 C 0.005938 -0.002647 0.003574 10 H -0.000112 0.000193 -0.000027 11 H 0.000044 0.007380 0.001110 12 H 0.000169 0.000003 0.000477 13 H -0.000977 0.004089 0.000006 14 C -0.032561 -0.048656 0.007696 15 C -0.011148 0.001461 0.002794 16 C -0.000421 0.001231 -0.000891 17 C 0.000034 -0.000006 -0.000065 18 C -0.000221 -0.000083 -0.000093 19 C 0.002274 0.004140 0.001866 20 H 0.000388 0.000106 0.000054 21 H 0.000004 0.000000 0.000001 22 H 0.000000 0.000000 0.000000 23 H 0.000005 0.000004 0.000028 24 H -0.000569 0.015189 0.000149 25 H 0.630665 -0.043408 0.008910 26 O -0.043408 8.229178 0.237488 27 H 0.008910 0.237488 0.394787 Mulliken charges: 1 1 C 0.065012 2 C 0.073058 3 N -0.527360 4 C -0.299172 5 H 0.144908 6 H 0.153956 7 H 0.109232 8 H 0.289806 9 C -0.476058 10 H 0.145694 11 H 0.160202 12 H 0.147400 13 H 0.093891 14 C 0.114010 15 C -0.204479 16 C -0.119446 17 C -0.122310 18 C -0.125904 19 C -0.187789 20 H 0.127563 21 H 0.125493 22 H 0.124086 23 H 0.126385 24 H 0.138465 25 H 0.136487 26 O -0.605693 27 H 0.392559 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.201500 2 C 0.166950 3 N -0.237553 4 C 0.108924 9 C -0.022761 14 C 0.114010 15 C -0.066014 16 C 0.006939 17 C 0.001776 18 C -0.000410 19 C -0.060226 26 O -0.213134 Electronic spatial extent (au): = 2537.3526 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1667 Y= -1.6363 Z= -0.2852 Tot= 2.0298 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.9843 YY= -74.0686 ZZ= -70.8744 XY= -4.1580 XZ= -3.6618 YZ= 0.6265 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3248 YY= -2.7595 ZZ= 0.4347 XY= -4.1580 XZ= -3.6618 YZ= 0.6265 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.3611 YYY= -1.6819 ZZZ= 0.1919 XYY= -13.4837 XXY= -5.1056 XXZ= -3.9233 XZZ= 15.4919 YZZ= 9.1158 YYZ= 1.9476 XYZ= -5.9149 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2489.4948 YYYY= -537.4362 ZZZZ= -233.5966 XXXY= -0.4577 XXXZ= -42.8067 YYYX= -0.6303 YYYZ= 11.0466 ZZZX= -10.2398 ZZZY= 3.7976 XXYY= -525.4400 XXZZ= -484.4151 YYZZ= -123.9890 XXYZ= -10.4545 YYXZ= -2.5975 ZZXY= 5.9058 N-N= 7.120323544626D+02 E-N=-2.632145665244D+03 KE= 5.158301517408D+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 0.006734635 -0.006597196 -0.000174112 2 6 -0.007295301 -0.010622003 0.003304052 3 7 0.007961946 0.010445421 -0.005351877 4 6 0.006944076 -0.003613047 0.007197290 5 1 -0.011224101 0.001624604 -0.001529133 6 1 0.002872765 -0.011038516 -0.006129503 7 1 0.000903800 0.005367459 0.007074188 8 1 -0.000619994 0.002534903 -0.000089482 9 6 -0.007520837 0.009206497 0.006290440 10 1 0.003425617 0.000701151 -0.011568322 11 1 -0.002632351 -0.011817020 0.001988084 12 1 0.010363036 -0.002723436 0.003395518 13 1 -0.007289347 0.005244445 -0.002675261 14 6 0.043933086 -0.000384827 0.029885956 15 6 0.054024224 0.032912859 -0.035948835 16 6 -0.008591299 0.025575450 -0.062588679 17 6 -0.063348285 -0.003692758 -0.034192843 18 6 -0.053111848 -0.031339230 0.029501324 19 6 0.001900236 -0.031134957 0.064170240 20 1 0.002119445 0.004714293 -0.007383141 21 1 0.008248273 0.004405662 -0.003473185 22 1 0.008438714 0.000694396 0.004705125 23 1 0.002261078 -0.003625087 0.009536406 24 1 -0.004460250 -0.004597705 0.007474636 25 1 -0.002139321 0.008528943 0.004971426 26 8 0.025153865 -0.013997647 -0.004264962 27 1 -0.017051861 0.023227348 -0.004125349 ------------------------------------------------------------------- Cartesian Forces: Max 0.064170240 RMS 0.019769188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061962706 RMS 0.013670509 Search for a local minimum. Step number 1 out of a maximum of 146 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 0.00248 0.00455 0.00948 0.01060 Eigenvalues --- 0.01524 0.01816 0.02794 0.02815 0.02823 Eigenvalues --- 0.02845 0.02858 0.02862 0.02867 0.02870 Eigenvalues --- 0.02876 0.03956 0.04206 0.04552 0.05191 Eigenvalues --- 0.05274 0.05340 0.06055 0.07297 0.07724 Eigenvalues --- 0.08557 0.11373 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16660 Eigenvalues --- 0.17972 0.18691 0.20170 0.21999 0.22000 Eigenvalues --- 0.23428 0.23465 0.24993 0.27723 0.28592 Eigenvalues --- 0.30033 0.31732 0.31983 0.32197 0.32204 Eigenvalues --- 0.32216 0.32229 0.32236 0.32356 0.33176 Eigenvalues --- 0.33244 0.33278 0.33424 0.33589 0.37439 Eigenvalues --- 0.38541 0.43587 0.44260 0.49824 0.50178 Eigenvalues --- 0.55815 0.56419 0.56738 0.57024 0.59486 RFO step: Lambda=-4.64462990D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05351911 RMS(Int)= 0.00070631 Iteration 2 RMS(Cart)= 0.00123344 RMS(Int)= 0.00016019 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00016019 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92748 0.00189 0.00000 0.00583 0.00583 2.93331 R2 2.87897 0.00731 0.00000 0.02107 0.02107 2.90003 R3 2.11338 -0.00937 0.00000 -0.02577 -0.02577 2.08761 R4 2.66952 0.01407 0.00000 0.02918 0.02918 2.69870 R5 2.75189 0.00687 0.00000 0.01632 0.01632 2.76821 R6 2.90862 -0.00542 0.00000 -0.01632 -0.01632 2.89230 R7 2.10875 -0.00235 0.00000 -0.00642 -0.00642 2.10233 R8 2.73586 0.00731 0.00000 0.01692 0.01692 2.75278 R9 1.92845 -0.00214 0.00000 -0.00437 -0.00437 1.92408 R10 2.10485 -0.01140 0.00000 -0.03095 -0.03095 2.07390 R11 2.10450 -0.01286 0.00000 -0.03488 -0.03488 2.06962 R12 2.10427 -0.00257 0.00000 -0.00696 -0.00696 2.09731 R13 2.10415 -0.01195 0.00000 -0.03240 -0.03240 2.07174 R14 2.10473 -0.01182 0.00000 -0.03209 -0.03209 2.07264 R15 2.10197 -0.01100 0.00000 -0.02973 -0.02973 2.07224 R16 2.54765 0.05920 0.00000 0.09836 0.09836 2.64601 R17 2.54462 0.06152 0.00000 0.10168 0.10168 2.64630 R18 2.53561 0.06056 0.00000 0.09850 0.09849 2.63411 R19 2.08314 -0.00900 0.00000 -0.02365 -0.02365 2.05949 R20 2.53332 0.06173 0.00000 0.10018 0.10018 2.63350 R21 2.08744 -0.01037 0.00000 -0.02742 -0.02742 2.06001 R22 2.53315 0.06196 0.00000 0.10057 0.10057 2.63372 R23 2.08566 -0.00968 0.00000 -0.02553 -0.02553 2.06012 R24 2.53674 0.05989 0.00000 0.09771 0.09772 2.63446 R25 2.08626 -0.00991 0.00000 -0.02616 -0.02616 2.06010 R26 2.08029 -0.00851 0.00000 -0.02226 -0.02226 2.05802 R27 1.78049 0.02863 0.00000 0.04464 0.04464 1.82513 A1 2.04159 -0.00766 0.00000 -0.02442 -0.02520 2.01640 A2 1.88979 -0.00092 0.00000 -0.01960 -0.01976 1.87003 A3 1.89042 0.00618 0.00000 0.03538 0.03547 1.92589 A4 1.86126 0.00212 0.00000 -0.00096 -0.00140 1.85986 A5 1.91288 0.00421 0.00000 0.03098 0.03102 1.94390 A6 1.85963 -0.00403 0.00000 -0.02405 -0.02371 1.83592 A7 1.89415 -0.00180 0.00000 -0.00769 -0.00766 1.88649 A8 1.94690 0.00420 0.00000 0.01225 0.01219 1.95909 A9 1.89231 -0.00187 0.00000 -0.01078 -0.01077 1.88154 A10 1.95189 -0.00304 0.00000 -0.01491 -0.01486 1.93703 A11 1.86274 0.00491 0.00000 0.03940 0.03942 1.90216 A12 1.91303 -0.00236 0.00000 -0.01705 -0.01695 1.89608 A13 2.00039 0.00067 0.00000 0.00194 0.00194 2.00233 A14 1.89783 -0.00051 0.00000 -0.00339 -0.00339 1.89444 A15 1.89607 -0.00017 0.00000 -0.00126 -0.00126 1.89481 A16 1.89847 0.00005 0.00000 0.00173 0.00131 1.89978 A17 1.94827 -0.00304 0.00000 -0.01850 -0.01841 1.92986 A18 1.93435 0.01192 0.00000 0.05996 0.05975 1.99410 A19 1.87537 -0.00035 0.00000 -0.00637 -0.00646 1.86891 A20 1.88372 -0.00291 0.00000 -0.00639 -0.00703 1.87668 A21 1.92141 -0.00601 0.00000 -0.03180 -0.03157 1.88984 A22 1.95622 -0.00042 0.00000 -0.00256 -0.00261 1.95361 A23 1.94388 -0.00371 0.00000 -0.01950 -0.01959 1.92428 A24 1.95075 -0.00198 0.00000 -0.00753 -0.00756 1.94320 A25 1.88453 0.00135 0.00000 0.00284 0.00273 1.88726 A26 1.84967 0.00199 0.00000 0.01251 0.01252 1.86219 A27 1.87388 0.00329 0.00000 0.01685 0.01679 1.89067 A28 2.09760 -0.00383 0.00000 -0.01267 -0.01269 2.08491 A29 2.14082 0.00041 0.00000 0.00162 0.00160 2.14242 A30 2.04453 0.00341 0.00000 0.01085 0.01084 2.05537 A31 2.12490 -0.00212 0.00000 -0.00835 -0.00835 2.11656 A32 2.10822 -0.00309 0.00000 -0.01595 -0.01595 2.09227 A33 2.05003 0.00521 0.00000 0.02427 0.02427 2.07430 A34 2.09550 0.00068 0.00000 0.00303 0.00303 2.09852 A35 2.09722 -0.00168 0.00000 -0.00801 -0.00801 2.08921 A36 2.09046 0.00100 0.00000 0.00498 0.00498 2.09544 A37 2.08055 -0.00020 0.00000 0.00032 0.00032 2.08088 A38 2.10110 0.00019 0.00000 0.00025 0.00025 2.10135 A39 2.10149 0.00002 0.00000 -0.00056 -0.00056 2.10093 A40 2.09730 0.00020 0.00000 0.00156 0.00157 2.09887 A41 2.09043 0.00104 0.00000 0.00473 0.00472 2.09516 A42 2.09545 -0.00124 0.00000 -0.00628 -0.00629 2.08916 A43 2.12332 -0.00196 0.00000 -0.00740 -0.00739 2.11593 A44 2.11228 -0.00206 0.00000 -0.01103 -0.01103 2.10124 A45 2.04759 0.00402 0.00000 0.01843 0.01842 2.06601 A46 1.84244 0.00841 0.00000 0.04075 0.04075 1.88319 D1 3.06741 -0.00168 0.00000 -0.03094 -0.03071 3.03670 D2 -1.05772 -0.00398 0.00000 -0.04700 -0.04679 -1.10451 D3 1.05040 -0.00553 0.00000 -0.06764 -0.06740 0.98300 D4 0.96546 0.00148 0.00000 0.00236 0.00213 0.96759 D5 3.12351 -0.00082 0.00000 -0.01371 -0.01395 3.10957 D6 -1.05156 -0.00237 0.00000 -0.03435 -0.03455 -1.08611 D7 -1.04462 0.00348 0.00000 0.02241 0.02240 -1.02222 D8 1.11344 0.00117 0.00000 0.00634 0.00632 1.11976 D9 -3.06163 -0.00038 0.00000 -0.01430 -0.01429 -3.07592 D10 2.68131 0.00367 0.00000 0.03354 0.03340 2.71471 D11 -0.48410 0.00302 0.00000 0.02310 0.02302 -0.46108 D12 -1.48491 -0.00093 0.00000 -0.00882 -0.00884 -1.49375 D13 1.63287 -0.00158 0.00000 -0.01925 -0.01922 1.61365 D14 0.52156 -0.00243 0.00000 -0.02215 -0.02207 0.49949 D15 -2.64385 -0.00308 0.00000 -0.03258 -0.03245 -2.67630 D16 -1.66926 0.00206 0.00000 0.00996 0.00928 -1.65999 D17 0.57671 -0.00027 0.00000 0.02627 0.02702 0.60374 D18 2.58422 0.00215 0.00000 0.02767 0.02760 2.61182 D19 -3.02094 0.00182 0.00000 0.01624 0.01627 -3.00468 D20 -0.89557 0.00168 0.00000 0.01339 0.01342 -0.88215 D21 1.10718 -0.00021 0.00000 0.01605 0.01595 1.12312 D22 -3.05064 -0.00035 0.00000 0.01320 0.01310 -3.03754 D23 -0.98483 0.00131 0.00000 0.02048 0.02055 -0.96427 D24 1.14055 0.00117 0.00000 0.01763 0.01770 1.15825 D25 2.97318 0.00088 0.00000 0.00719 0.00717 2.98035 D26 -1.19651 -0.00031 0.00000 -0.00479 -0.00477 -1.20129 D27 0.89955 -0.00002 0.00000 -0.00188 -0.00185 0.89770 D28 -1.18502 -0.00061 0.00000 -0.00459 -0.00466 -1.18968 D29 0.92848 -0.00180 0.00000 -0.01658 -0.01660 0.91188 D30 3.02454 -0.00151 0.00000 -0.01366 -0.01368 3.01086 D31 0.87722 0.00210 0.00000 0.02413 0.02413 0.90135 D32 2.99071 0.00091 0.00000 0.01215 0.01219 3.00290 D33 -1.19641 0.00119 0.00000 0.01506 0.01511 -1.18130 D34 3.01730 0.00138 0.00000 0.00686 0.00707 3.02437 D35 -1.19955 -0.00085 0.00000 -0.01100 -0.01088 -1.21043 D36 0.94903 -0.00217 0.00000 -0.02197 -0.02231 0.92672 D37 0.89097 0.00171 0.00000 0.01087 0.01108 0.90205 D38 2.95730 -0.00052 0.00000 -0.00699 -0.00687 2.95043 D39 -1.17730 -0.00184 0.00000 -0.01796 -0.01830 -1.19561 D40 3.14045 -0.00072 0.00000 -0.01053 -0.01051 3.12995 D41 0.00854 -0.00053 0.00000 -0.00792 -0.00794 0.00060 D42 0.02139 -0.00007 0.00000 -0.00056 -0.00054 0.02085 D43 -3.11052 0.00012 0.00000 0.00205 0.00203 -3.10849 D44 3.14022 0.00084 0.00000 0.01174 0.01179 -3.13118 D45 -0.00238 0.00076 0.00000 0.01081 0.01087 0.00849 D46 -0.02451 0.00012 0.00000 0.00130 0.00128 -0.02323 D47 3.11608 0.00004 0.00000 0.00038 0.00036 3.11643 D48 -0.00478 0.00003 0.00000 -0.00003 -0.00003 -0.00482 D49 3.14136 0.00005 0.00000 0.00045 0.00045 -3.14137 D50 3.12744 -0.00019 0.00000 -0.00277 -0.00279 3.12465 D51 -0.00960 -0.00017 0.00000 -0.00228 -0.00230 -0.01190 D52 -0.00952 0.00002 0.00000 0.00009 0.00008 -0.00944 D53 -3.14141 -0.00011 0.00000 -0.00128 -0.00128 3.14049 D54 3.12754 -0.00001 0.00000 -0.00043 -0.00045 3.12710 D55 -0.00435 -0.00013 0.00000 -0.00181 -0.00181 -0.00616 D56 0.00646 0.00002 0.00000 0.00062 0.00063 0.00708 D57 -3.13069 -0.00014 0.00000 -0.00148 -0.00147 -3.13216 D58 3.13835 0.00015 0.00000 0.00200 0.00199 3.14034 D59 0.00120 -0.00001 0.00000 -0.00010 -0.00010 0.00110 D60 0.01107 -0.00014 0.00000 -0.00148 -0.00146 0.00961 D61 -3.12955 -0.00006 0.00000 -0.00057 -0.00054 -3.13010 D62 -3.13498 0.00003 0.00000 0.00065 0.00065 -3.13433 D63 0.00758 0.00011 0.00000 0.00156 0.00157 0.00915 Item Value Threshold Converged? Maximum Force 0.061963 0.000450 NO RMS Force 0.013671 0.000300 NO Maximum Displacement 0.176537 0.001800 NO RMS Displacement 0.053723 0.001200 NO Predicted change in Energy=-2.572896D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023770 0.046257 0.001506 2 6 0 0.000043 0.021540 1.553369 3 7 0 1.385388 0.005759 2.029211 4 6 0 1.534582 -0.198720 3.463760 5 1 0 2.600859 -0.314145 3.696464 6 1 0 1.177650 0.676819 4.016470 7 1 0 1.008489 -1.094792 3.853693 8 1 0 1.886571 -0.734834 1.542359 9 6 0 -0.767544 1.208567 2.140163 10 1 0 -0.921427 1.103033 3.220486 11 1 0 -0.217899 2.141047 1.963161 12 1 0 -1.762081 1.303400 1.688063 13 1 0 -0.502470 -0.918827 1.870956 14 6 0 -1.343956 -0.079733 -0.682998 15 6 0 -1.516305 0.429109 -1.976040 16 6 0 -2.738161 0.322965 -2.638449 17 6 0 -3.819195 -0.303140 -2.020831 18 6 0 -3.659680 -0.830217 -0.740534 19 6 0 -2.434232 -0.723273 -0.084526 20 1 0 -2.340477 -1.155562 0.910654 21 1 0 -4.493911 -1.330551 -0.248432 22 1 0 -4.776286 -0.386708 -2.536060 23 1 0 -2.843893 0.728016 -3.644977 24 1 0 -0.681423 0.908950 -2.486398 25 1 0 0.622389 -0.821434 -0.328893 26 8 0 0.736249 1.192234 -0.465989 27 1 0 0.092347 1.889549 -0.644731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552241 0.000000 3 N 2.442792 1.464874 0.000000 4 C 3.785469 2.460268 1.456710 0.000000 5 H 4.519291 3.386707 2.087928 1.097461 0.000000 6 H 4.224806 2.807671 2.107766 1.095197 1.763501 7 H 4.136545 2.748573 2.163793 1.109849 1.780385 8 H 2.540544 2.032539 1.018179 2.025611 2.308106 9 C 2.559491 1.530539 2.468638 3.005354 4.010844 10 H 3.517386 2.190437 2.818607 2.790291 3.826414 11 H 2.880041 2.169732 2.671020 3.285955 4.120401 12 H 2.759374 2.183206 3.421522 4.034532 5.068074 13 H 2.168676 1.112506 2.108058 2.684243 3.650859 14 C 1.534631 2.611116 3.848728 5.049331 5.898831 15 C 2.535565 3.862919 4.963978 6.268453 7.048458 16 C 3.830690 5.015970 6.236290 7.467626 8.309161 17 C 4.356638 5.240887 6.601964 7.665153 8.596783 18 C 3.858319 4.402391 5.815759 6.712319 7.690749 19 C 2.577082 3.027068 4.425931 5.349484 6.309946 20 H 2.803672 2.697533 4.059791 4.738141 5.734590 21 H 4.729429 5.026953 6.445117 7.169668 8.181140 22 H 5.446764 6.301064 7.678669 8.709778 9.657737 23 H 4.688830 5.967402 7.113711 8.400240 9.199358 24 H 2.726023 4.191850 5.047592 6.445308 7.106132 25 H 1.104715 2.154258 2.612866 3.950201 4.513888 26 O 1.428090 2.447515 2.838155 4.244410 4.803328 27 H 1.954495 2.886108 3.517184 4.829142 5.476758 6 7 8 9 10 6 H 0.000000 7 H 1.787098 0.000000 8 H 2.935398 2.498571 0.000000 9 C 2.754463 3.375788 3.343428 0.000000 10 H 2.285032 2.992651 3.752162 1.096319 0.000000 11 H 2.882291 3.943196 3.588393 1.096794 1.775751 12 H 3.802118 4.256447 4.181901 1.096582 1.759309 13 H 3.157866 2.499041 2.418542 2.160680 2.466713 14 C 5.386638 5.210173 3.977145 3.156296 4.100567 15 C 6.574871 6.533195 5.031249 4.255739 5.273702 16 C 7.729601 7.628586 6.323468 5.244306 6.183538 17 C 7.897960 7.644820 6.740805 5.376959 6.151892 18 C 6.949820 6.555053 5.998467 4.562839 5.188946 19 C 5.641287 5.244037 4.616951 3.385128 4.067810 20 H 5.037949 4.458783 4.294648 3.094336 3.528495 21 H 7.374654 6.867271 6.653748 5.102775 5.542415 22 H 8.917180 8.648349 7.819742 6.362544 7.086402 23 H 8.652930 8.625168 7.171170 6.165225 7.139405 24 H 6.767372 6.860578 5.052475 4.637052 5.715225 25 H 4.629822 4.209254 2.259921 3.485549 4.322618 26 O 4.533533 4.895329 3.011693 3.008934 4.043012 27 H 4.937144 5.475529 3.858755 2.993122 4.072622 11 12 13 14 15 11 H 0.000000 12 H 1.778153 0.000000 13 H 3.074460 2.560930 0.000000 14 C 3.633459 2.776655 2.816888 0.000000 15 C 4.487080 3.774975 4.200496 1.400207 0.000000 16 C 5.552653 4.542322 5.184119 2.435110 1.393910 17 C 5.900471 4.535259 5.150315 2.822501 2.416918 18 C 5.290012 3.748504 4.098256 2.434977 2.776046 19 C 4.160467 2.775114 2.755695 1.400362 2.397582 20 H 4.059647 2.642991 2.087222 2.165684 3.394619 21 H 5.935268 4.260352 4.537943 3.416958 3.866156 22 H 6.885595 5.457573 6.162016 3.912667 3.406854 23 H 6.351670 5.471992 6.214489 3.416956 2.153413 24 H 4.640203 4.330073 4.728565 2.160717 1.089835 25 H 3.838735 3.777396 2.472676 2.131202 2.975056 26 O 2.776943 3.300598 3.384126 2.447907 2.817199 27 H 2.638295 3.037170 3.816996 2.437725 2.548143 16 17 18 19 20 16 C 0.000000 17 C 1.393590 0.000000 18 C 2.404393 1.393706 0.000000 19 C 2.776600 2.417418 1.394096 0.000000 20 H 3.865272 3.392172 2.138356 1.089058 0.000000 21 H 3.395431 2.156899 1.090155 2.153584 2.451811 22 H 2.160573 1.090169 2.160422 3.407127 4.290005 23 H 1.090112 2.156930 3.395495 3.866636 4.955307 24 H 2.143984 3.395810 3.865586 3.391973 4.307509 25 H 4.235208 4.781103 4.301818 3.067944 3.229038 26 O 4.188882 5.040411 4.846635 3.723793 4.107741 27 H 3.800115 4.690596 4.635085 3.677537 4.196493 21 22 23 24 25 21 H 0.000000 22 H 2.490746 0.000000 23 H 4.300787 2.491275 0.000000 24 H 4.955695 4.295242 2.459943 0.000000 25 H 5.142197 5.848612 5.041063 3.057610 0.000000 26 O 5.810881 6.096417 4.810289 2.484370 2.021538 27 H 5.617816 5.697549 4.355703 2.225316 2.780311 26 27 26 O 0.000000 27 H 0.965819 0.000000 Stoichiometry C10H15NO Framework group C1[X(C10H15NO)] Deg. of freedom 75 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 0.512687 0.712886 -0.430399 2 6 0 1.619836 -0.313786 -0.070374 3 7 0 2.915052 0.270322 -0.426870 4 6 0 4.045762 -0.641416 -0.316272 5 1 0 4.940047 -0.147492 -0.717163 6 1 0 4.250683 -0.874758 0.733974 7 1 0 3.916636 -1.596683 -0.866325 8 1 0 2.864523 0.609269 -1.385645 9 6 0 1.585066 -0.709043 1.407839 10 1 0 2.256505 -1.548517 1.623175 11 1 0 1.886754 0.138838 2.034768 12 1 0 0.579853 -1.023268 1.713290 13 1 0 1.451966 -1.225033 -0.686099 14 6 0 -0.929670 0.217419 -0.259486 15 6 0 -1.956544 1.146095 -0.050509 16 6 0 -3.281611 0.738913 0.095731 17 6 0 -3.611510 -0.613475 0.030104 18 6 0 -2.603714 -1.549626 -0.194360 19 6 0 -1.280776 -1.135663 -0.342600 20 1 0 -0.519447 -1.892073 -0.527718 21 1 0 -2.848039 -2.610205 -0.256934 22 1 0 -4.646831 -0.934947 0.145147 23 1 0 -4.060926 1.483856 0.257201 24 1 0 -1.726161 2.210578 -0.011259 25 1 0 0.635293 0.962547 -1.499526 26 8 0 0.727663 1.940143 0.267504 27 1 0 0.195317 1.920663 1.073131 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1557683 0.4998598 0.4424622 Standard basis: 6-31G(d) (6D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 396 primitive gaussians, 210 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 701.1693987694 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 210 RedAO= T EigKep= 4.48D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "/scratch/webmo-13362/379058/Gau-26602.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.008806 -0.000914 0.000847 Ang= 1.02 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. Keep R1 ints in memory in canonical form, NReq=250284922. 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) = -520.043581416 A.U. after 12 cycles NFock= 12 Conv=0.86D-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 -0.001426966 0.000554649 -0.001024532 2 6 -0.000388727 -0.004977871 0.000907962 3 7 0.000810516 0.002633915 0.000948913 4 6 0.002368850 -0.002879486 0.000661342 5 1 -0.001239983 0.000345922 -0.000525757 6 1 -0.000309825 -0.000892523 -0.000296000 7 1 -0.000680194 0.001596596 0.000569195 8 1 0.000594457 0.000657697 -0.000898756 9 6 -0.002448266 0.003653984 0.001054794 10 1 0.001395484 -0.000045170 -0.001195362 11 1 0.000420289 -0.001589402 -0.000000838 12 1 0.001288876 -0.000966430 -0.000008433 13 1 -0.002173649 0.002638447 -0.001971794 14 6 0.002589976 -0.000533919 0.003542216 15 6 0.003217762 0.003273727 -0.004382275 16 6 -0.001253612 0.000668779 -0.002803055 17 6 -0.003168889 -0.000284307 -0.002077596 18 6 -0.002321280 -0.001614840 0.000399327 19 6 -0.001467470 -0.003391229 0.004762549 20 1 0.000200708 0.001579397 -0.002232463 21 1 0.001839900 0.001016298 -0.000684433 22 1 0.002005693 0.000261968 0.001139404 23 1 0.000490747 -0.000685449 0.001981855 24 1 -0.000895052 -0.001225207 0.002428965 25 1 0.001102107 0.002747255 0.001355630 26 8 0.002420583 -0.005584576 -0.003678313 27 1 -0.002972034 0.003041774 0.002027453 ------------------------------------------------------------------- Cartesian Forces: Max 0.005584576 RMS 0.002070264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003803682 RMS 0.001101462 Search for a local minimum. Step number 2 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.38D-02 DEPred=-2.57D-02 R= 9.24D-01 TightC=F SS= 1.41D+00 RLast= 3.29D-01 DXNew= 5.0454D-01 9.8608D-01 Trust test= 9.24D-01 RLast= 3.29D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00248 0.00455 0.00948 0.01060 Eigenvalues --- 0.01522 0.01827 0.02794 0.02816 0.02824 Eigenvalues --- 0.02845 0.02863 0.02865 0.02867 0.02870 Eigenvalues --- 0.02876 0.04007 0.04188 0.04625 0.05233 Eigenvalues --- 0.05364 0.05458 0.05983 0.07029 0.07671 Eigenvalues --- 0.08379 0.11373 0.15919 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16193 0.16696 Eigenvalues --- 0.17802 0.18820 0.20634 0.21996 0.22002 Eigenvalues --- 0.23442 0.23451 0.24920 0.27728 0.28612 Eigenvalues --- 0.30087 0.31673 0.31941 0.32187 0.32203 Eigenvalues --- 0.32221 0.32230 0.32273 0.32356 0.33053 Eigenvalues --- 0.33209 0.33264 0.33394 0.33558 0.37411 Eigenvalues --- 0.38540 0.43705 0.44263 0.50266 0.50479 Eigenvalues --- 0.55827 0.56591 0.57020 0.58499 0.59634 RFO step: Lambda=-2.57046603D-03 EMin= 2.30401310D-03 Quartic linear search produced a step of 0.07182. Iteration 1 RMS(Cart)= 0.13389964 RMS(Int)= 0.00375541 Iteration 2 RMS(Cart)= 0.00795811 RMS(Int)= 0.00003528 Iteration 3 RMS(Cart)= 0.00001262 RMS(Int)= 0.00003426 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93331 -0.00077 0.00042 -0.00334 -0.00292 2.93039 R2 2.90003 -0.00194 0.00151 -0.00827 -0.00676 2.89327 R3 2.08761 -0.00197 -0.00185 -0.00483 -0.00668 2.08093 R4 2.69870 -0.00178 0.00210 -0.00631 -0.00422 2.69448 R5 2.76821 0.00161 0.00117 0.00345 0.00462 2.77283 R6 2.89230 0.00043 -0.00117 0.00268 0.00151 2.89381 R7 2.10233 -0.00181 -0.00046 -0.00558 -0.00604 2.09629 R8 2.75278 0.00066 0.00122 0.00068 0.00190 2.75468 R9 1.92408 0.00025 -0.00031 0.00089 0.00057 1.92465 R10 2.07390 -0.00135 -0.00222 -0.00236 -0.00458 2.06932 R11 2.06962 -0.00076 -0.00250 -0.00016 -0.00266 2.06696 R12 2.09731 -0.00077 -0.00050 -0.00206 -0.00256 2.09475 R13 2.07174 -0.00137 -0.00233 -0.00232 -0.00465 2.06710 R14 2.07264 -0.00114 -0.00230 -0.00158 -0.00389 2.06875 R15 2.07224 -0.00125 -0.00214 -0.00209 -0.00422 2.06801 R16 2.64601 0.00226 0.00706 -0.00225 0.00482 2.65083 R17 2.64630 0.00261 0.00730 -0.00180 0.00551 2.65181 R18 2.63411 0.00155 0.00707 -0.00385 0.00323 2.63733 R19 2.05949 -0.00237 -0.00170 -0.00591 -0.00761 2.05188 R20 2.63350 0.00135 0.00719 -0.00445 0.00273 2.63624 R21 2.06001 -0.00213 -0.00197 -0.00497 -0.00694 2.05307 R22 2.63372 0.00184 0.00722 -0.00353 0.00368 2.63740 R23 2.06012 -0.00232 -0.00183 -0.00566 -0.00750 2.05262 R24 2.63446 0.00158 0.00702 -0.00365 0.00336 2.63782 R25 2.06010 -0.00218 -0.00188 -0.00519 -0.00707 2.05303 R26 2.05802 -0.00265 -0.00160 -0.00686 -0.00846 2.04956 R27 1.82513 0.00380 0.00321 0.00376 0.00697 1.83210 A1 2.01640 -0.00020 -0.00181 0.00555 0.00362 2.02002 A2 1.87003 -0.00048 -0.00142 -0.00396 -0.00534 1.86469 A3 1.92589 0.00187 0.00255 0.01140 0.01392 1.93982 A4 1.85986 0.00059 -0.00010 0.00190 0.00176 1.86162 A5 1.94390 -0.00093 0.00223 -0.00283 -0.00072 1.94319 A6 1.83592 -0.00099 -0.00170 -0.01472 -0.01636 1.81956 A7 1.88649 0.00006 -0.00055 -0.00059 -0.00114 1.88534 A8 1.95909 0.00069 0.00088 -0.00254 -0.00170 1.95739 A9 1.88154 -0.00113 -0.00077 -0.01399 -0.01478 1.86676 A10 1.93703 -0.00105 -0.00107 -0.00496 -0.00604 1.93099 A11 1.90216 0.00141 0.00283 0.02177 0.02463 1.92679 A12 1.89608 0.00005 -0.00122 0.00091 -0.00037 1.89572 A13 2.00233 -0.00014 0.00014 -0.00161 -0.00148 2.00085 A14 1.89444 -0.00003 -0.00024 -0.00201 -0.00226 1.89218 A15 1.89481 -0.00005 -0.00009 -0.00239 -0.00249 1.89232 A16 1.89978 -0.00021 0.00009 0.00117 0.00121 1.90100 A17 1.92986 -0.00036 -0.00132 -0.00375 -0.00507 1.92479 A18 1.99410 0.00096 0.00429 0.00229 0.00654 2.00065 A19 1.86891 0.00026 -0.00046 0.00210 0.00163 1.87054 A20 1.87668 0.00042 -0.00051 0.00800 0.00740 1.88409 A21 1.88984 -0.00107 -0.00227 -0.00944 -0.01169 1.87814 A22 1.95361 -0.00061 -0.00019 -0.00422 -0.00444 1.94917 A23 1.92428 -0.00134 -0.00141 -0.00946 -0.01092 1.91337 A24 1.94320 -0.00085 -0.00054 -0.00273 -0.00328 1.93992 A25 1.88726 0.00059 0.00020 -0.00062 -0.00051 1.88675 A26 1.86219 0.00114 0.00090 0.01024 0.01115 1.87334 A27 1.89067 0.00124 0.00121 0.00782 0.00901 1.89968 A28 2.08491 -0.00324 -0.00091 -0.01336 -0.01432 2.07059 A29 2.14242 0.00257 0.00011 0.01028 0.01033 2.15274 A30 2.05537 0.00066 0.00078 0.00258 0.00334 2.05871 A31 2.11656 -0.00034 -0.00060 -0.00076 -0.00135 2.11521 A32 2.09227 -0.00149 -0.00115 -0.00922 -0.01037 2.08190 A33 2.07430 0.00183 0.00174 0.00995 0.01169 2.08598 A34 2.09852 0.00001 0.00022 -0.00053 -0.00032 2.09821 A35 2.08921 -0.00031 -0.00058 -0.00132 -0.00190 2.08732 A36 2.09544 0.00030 0.00036 0.00185 0.00221 2.09764 A37 2.08088 0.00021 0.00002 0.00044 0.00046 2.08134 A38 2.10135 -0.00009 0.00002 -0.00016 -0.00014 2.10120 A39 2.10093 -0.00012 -0.00004 -0.00026 -0.00030 2.10063 A40 2.09887 0.00056 0.00011 0.00250 0.00262 2.10148 A41 2.09516 0.00007 0.00034 0.00068 0.00102 2.09618 A42 2.08916 -0.00063 -0.00045 -0.00318 -0.00363 2.08553 A43 2.11593 -0.00110 -0.00053 -0.00419 -0.00470 2.11123 A44 2.10124 -0.00004 -0.00079 -0.00082 -0.00163 2.09962 A45 2.06601 0.00114 0.00132 0.00501 0.00632 2.07234 A46 1.88319 -0.00168 0.00293 -0.01374 -0.01081 1.87238 D1 3.03670 -0.00002 -0.00221 -0.14628 -0.14851 2.88819 D2 -1.10451 -0.00086 -0.00336 -0.15460 -0.15800 -1.26251 D3 0.98300 -0.00111 -0.00484 -0.16413 -0.16896 0.81404 D4 0.96759 -0.00031 0.00015 -0.14926 -0.14914 0.81845 D5 3.10957 -0.00115 -0.00100 -0.15759 -0.15863 2.95094 D6 -1.08611 -0.00140 -0.00248 -0.16711 -0.16959 -1.25570 D7 -1.02222 0.00018 0.00161 -0.13549 -0.13385 -1.15607 D8 1.11976 -0.00066 0.00045 -0.14381 -0.14334 0.97642 D9 -3.07592 -0.00091 -0.00103 -0.15334 -0.15431 3.05296 D10 2.71471 0.00057 0.00240 -0.02106 -0.01870 2.69600 D11 -0.46108 0.00023 0.00165 -0.03867 -0.03702 -0.49810 D12 -1.49375 0.00027 -0.00063 -0.02136 -0.02201 -1.51576 D13 1.61365 -0.00008 -0.00138 -0.03897 -0.04033 1.57333 D14 0.49949 -0.00104 -0.00159 -0.03916 -0.04074 0.45874 D15 -2.67630 -0.00139 -0.00233 -0.05677 -0.05906 -2.73536 D16 -1.65999 0.00128 0.00067 0.08300 0.08357 -1.57642 D17 0.60374 0.00179 0.00194 0.09748 0.09946 0.70320 D18 2.61182 0.00149 0.00198 0.09012 0.09215 2.70397 D19 -3.00468 0.00111 0.00117 0.06952 0.07068 -2.93399 D20 -0.88215 0.00093 0.00096 0.06383 0.06480 -0.81736 D21 1.12312 0.00088 0.00115 0.07629 0.07743 1.20056 D22 -3.03754 0.00070 0.00094 0.07061 0.07155 -2.96599 D23 -0.96427 0.00057 0.00148 0.06435 0.06583 -0.89844 D24 1.15825 0.00039 0.00127 0.05867 0.05995 1.21820 D25 2.98035 0.00024 0.00051 0.03243 0.03291 3.01326 D26 -1.20129 -0.00033 -0.00034 0.02237 0.02204 -1.17925 D27 0.89770 -0.00023 -0.00013 0.02411 0.02397 0.92167 D28 -1.18968 0.00005 -0.00033 0.02639 0.02604 -1.16364 D29 0.91188 -0.00052 -0.00119 0.01634 0.01516 0.92704 D30 3.01086 -0.00042 -0.00098 0.01807 0.01710 3.02795 D31 0.90135 0.00118 0.00173 0.05077 0.05248 0.95383 D32 3.00290 0.00061 0.00088 0.04071 0.04161 3.04451 D33 -1.18130 0.00071 0.00109 0.04245 0.04354 -1.13776 D34 3.02437 0.00003 0.00051 -0.01713 -0.01659 3.00779 D35 -1.21043 0.00001 -0.00078 -0.01604 -0.01681 -1.22724 D36 0.92672 -0.00097 -0.00160 -0.02971 -0.03135 0.89537 D37 0.90205 0.00020 0.00080 -0.01165 -0.01083 0.89122 D38 2.95043 0.00018 -0.00049 -0.01056 -0.01105 2.93938 D39 -1.19561 -0.00081 -0.00131 -0.02423 -0.02559 -1.22120 D40 3.12995 -0.00039 -0.00075 -0.01763 -0.01827 3.11168 D41 0.00060 -0.00030 -0.00057 -0.01464 -0.01514 -0.01454 D42 0.02085 -0.00010 -0.00004 -0.00106 -0.00111 0.01974 D43 -3.10849 -0.00002 0.00015 0.00192 0.00202 -3.10647 D44 -3.13118 0.00058 0.00085 0.02085 0.02182 -3.10936 D45 0.00849 0.00054 0.00078 0.02039 0.02128 0.02977 D46 -0.02323 0.00016 0.00009 0.00322 0.00329 -0.01994 D47 3.11643 0.00013 0.00003 0.00276 0.00275 3.11918 D48 -0.00482 0.00001 0.00000 -0.00110 -0.00109 -0.00590 D49 -3.14137 0.00002 0.00003 -0.00003 0.00000 -3.14137 D50 3.12465 -0.00009 -0.00020 -0.00419 -0.00437 3.12028 D51 -0.01190 -0.00008 -0.00017 -0.00312 -0.00328 -0.01519 D52 -0.00944 0.00005 0.00001 0.00124 0.00123 -0.00821 D53 3.14049 -0.00004 -0.00009 -0.00107 -0.00117 3.13932 D54 3.12710 0.00003 -0.00003 0.00015 0.00012 3.12721 D55 -0.00616 -0.00006 -0.00013 -0.00215 -0.00227 -0.00844 D56 0.00708 0.00000 0.00005 0.00086 0.00090 0.00799 D57 -3.13216 -0.00011 -0.00011 -0.00285 -0.00294 -3.13510 D58 3.14034 0.00009 0.00014 0.00316 0.00330 -3.13955 D59 0.00110 -0.00002 -0.00001 -0.00055 -0.00055 0.00055 D60 0.00961 -0.00012 -0.00011 -0.00317 -0.00325 0.00636 D61 -3.13010 -0.00008 -0.00004 -0.00271 -0.00270 -3.13280 D62 -3.13433 0.00000 0.00005 0.00053 0.00058 -3.13374 D63 0.00915 0.00003 0.00011 0.00099 0.00112 0.01028 Item Value Threshold Converged? Maximum Force 0.003804 0.000450 NO RMS Force 0.001101 0.000300 NO Maximum Displacement 0.521135 0.001800 NO RMS Displacement 0.133288 0.001200 NO Predicted change in Energy=-1.571135D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006145 0.128882 0.017594 2 6 0 -0.023128 0.118784 1.568164 3 7 0 1.358538 -0.039001 2.036272 4 6 0 1.488398 -0.339273 3.456801 5 1 0 2.535674 -0.572054 3.676198 6 1 0 1.219811 0.535875 4.055427 7 1 0 0.868818 -1.188738 3.807921 8 1 0 1.793478 -0.792617 1.506938 9 6 0 -0.647062 1.391817 2.147038 10 1 0 -0.773514 1.322846 3.231375 11 1 0 0.000412 2.248432 1.933880 12 1 0 -1.634836 1.579172 1.714842 13 1 0 -0.638381 -0.750242 1.879338 14 6 0 -1.363995 -0.062248 -0.663462 15 6 0 -1.546938 0.453975 -1.954885 16 6 0 -2.750710 0.279591 -2.639188 17 6 0 -3.799582 -0.423985 -2.046756 18 6 0 -3.626668 -0.958060 -0.768978 19 6 0 -2.421484 -0.782364 -0.086970 20 1 0 -2.313566 -1.215990 0.901283 21 1 0 -4.432222 -1.513615 -0.297024 22 1 0 -4.738402 -0.559559 -2.575972 23 1 0 -2.864114 0.690246 -3.638615 24 1 0 -0.731140 0.986298 -2.434562 25 1 0 0.627764 -0.713682 -0.299962 26 8 0 0.666974 1.282363 -0.481873 27 1 0 0.001413 1.978454 -0.593364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550696 0.000000 3 N 2.442459 1.467318 0.000000 4 C 3.779017 2.462007 1.457713 0.000000 5 H 4.509716 3.386522 2.087859 1.095039 0.000000 6 H 4.239423 2.811643 2.103976 1.093789 1.761481 7 H 4.107099 2.742571 2.168054 1.108492 1.782150 8 H 2.511165 2.033337 1.018481 2.024984 2.303300 9 C 2.557403 1.531339 2.466159 3.045051 4.040412 10 H 3.513231 2.186118 2.797953 2.815972 3.839172 11 H 2.857391 2.160949 2.662206 3.351060 4.173532 12 H 2.763445 2.179874 3.417908 4.058256 5.086045 13 H 2.153757 1.109311 2.125600 2.679641 3.651723 14 C 1.531054 2.609761 3.834227 5.018910 5.856618 15 C 2.523966 3.853080 4.961265 6.255306 7.030616 16 C 3.822805 5.016709 6.232763 7.450779 8.279810 17 C 4.354005 5.255839 6.589805 7.632761 8.538711 18 C 3.861130 4.428016 5.793649 6.663633 7.608091 19 C 2.583634 3.050188 4.398785 5.295453 6.227285 20 H 2.813143 2.733580 4.019683 4.664144 5.624050 21 H 4.731483 5.058039 6.414955 7.108025 8.076175 22 H 5.440109 6.314097 7.662666 8.672711 9.591766 23 H 4.674503 5.958885 7.111042 8.387442 9.179194 24 H 2.697008 4.156402 5.040471 6.433634 7.102248 25 H 1.101180 2.146289 2.539137 3.872227 4.412486 26 O 1.425860 2.456178 2.926657 4.337925 4.921429 27 H 1.947882 2.851522 3.581466 4.897634 5.581822 6 7 8 9 10 6 H 0.000000 7 H 1.777285 0.000000 8 H 2.930662 2.511260 0.000000 9 C 2.803533 3.422818 3.337322 0.000000 10 H 2.296025 3.055767 3.746774 1.093861 0.000000 11 H 2.986762 4.010024 3.556029 1.094737 1.771769 12 H 3.836120 4.279088 4.173961 1.094346 1.762796 13 H 3.137250 2.486637 2.460572 2.158739 2.478700 14 C 5.413107 5.123251 3.900477 3.244567 4.175753 15 C 6.617059 6.460985 4.969567 4.302918 5.315112 16 C 7.787720 7.538049 6.244168 5.345123 6.281814 17 C 7.959414 7.527021 6.636787 5.551885 6.329863 18 C 6.999648 6.419549 5.880914 4.785721 5.417180 19 C 5.670647 5.114822 4.506279 3.586980 4.261352 20 H 5.049991 4.310088 4.172993 3.336135 3.774490 21 H 7.422244 6.712462 6.521768 5.361195 5.820760 22 H 8.981967 8.520028 7.706486 6.546278 7.279358 23 H 8.712092 8.539101 7.097095 6.235487 7.208852 24 H 6.791837 6.801415 5.007361 4.600280 5.676082 25 H 4.569609 4.142281 2.151746 3.470752 4.310611 26 O 4.631411 4.954737 3.087058 2.941062 3.983071 27 H 5.017648 5.491339 3.911726 2.876538 3.957141 11 12 13 14 15 11 H 0.000000 12 H 1.780428 0.000000 13 H 3.066443 2.538927 0.000000 14 C 3.734573 2.902404 2.732340 0.000000 15 C 4.553775 3.839361 4.120301 1.402757 0.000000 16 C 5.688405 4.678852 5.093090 2.437893 1.395617 17 C 6.117780 4.779998 5.051123 2.824258 2.419433 18 C 5.544614 4.071155 3.998327 2.435836 2.779477 19 C 4.374373 3.072815 2.654591 1.403279 2.404677 20 H 4.292199 2.989228 1.994933 2.163615 3.396203 21 H 6.227212 4.630151 4.439878 3.413906 3.865847 22 H 7.118984 5.711162 6.057748 3.910451 3.405649 23 H 6.456481 5.564244 6.121821 3.415865 2.150749 24 H 4.605588 4.287858 4.651226 2.153311 1.085810 25 H 3.762677 3.799471 2.520676 2.126877 2.971788 26 O 2.685788 3.195620 3.377980 2.442497 2.785211 27 H 2.541624 2.857369 3.737562 2.456363 2.564209 16 17 18 19 20 16 C 0.000000 17 C 1.395037 0.000000 18 C 2.407648 1.395654 0.000000 19 C 2.783874 2.422468 1.395877 0.000000 20 H 3.868176 3.395062 2.140218 1.084583 0.000000 21 H 3.395409 2.156174 1.086415 2.149864 2.452187 22 H 2.158493 1.086201 2.158699 3.407768 4.289759 23 H 1.086440 2.156531 3.396059 3.870230 4.954544 24 H 2.149411 3.399209 3.865071 3.390666 4.299070 25 H 4.227606 4.768291 4.287177 3.057449 3.216632 26 O 4.164147 5.030965 4.851524 3.735990 4.127773 27 H 3.826971 4.725635 4.670859 3.707962 4.218716 21 22 23 24 25 21 H 0.000000 22 H 2.489492 0.000000 23 H 4.299092 2.490819 0.000000 24 H 4.951428 4.297420 2.467177 0.000000 25 H 5.122827 5.830927 5.030986 3.048454 0.000000 26 O 5.818373 6.082435 4.773280 2.419788 2.004701 27 H 5.651502 5.730453 4.375417 2.216081 2.779567 26 27 26 O 0.000000 27 H 0.969507 0.000000 Stoichiometry C10H15NO Framework group C1[X(C10H15NO)] Deg. of freedom 75 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 0.506124 0.676891 -0.430198 2 6 0 1.625021 -0.289203 0.038192 3 7 0 2.895881 0.181150 -0.524572 4 6 0 3.999872 -0.763275 -0.405442 5 1 0 4.856582 -0.381087 -0.970321 6 1 0 4.314019 -0.849573 0.638704 7 1 0 3.775936 -1.784521 -0.773770 8 1 0 2.753851 0.387366 -1.511793 9 6 0 1.710322 -0.377101 1.564625 10 1 0 2.410553 -1.153515 1.886169 11 1 0 2.054376 0.580085 1.969433 12 1 0 0.735739 -0.615780 2.001449 13 1 0 1.373541 -1.293248 -0.360837 14 6 0 -0.927887 0.174711 -0.241634 15 6 0 -1.958957 1.117250 -0.114187 16 6 0 -3.289332 0.718922 0.024322 17 6 0 -3.619327 -0.636505 0.031334 18 6 0 -2.606263 -1.585801 -0.111459 19 6 0 -1.276511 -1.184546 -0.250117 20 1 0 -0.511976 -1.944813 -0.367594 21 1 0 -2.848383 -2.644890 -0.113990 22 1 0 -4.653594 -0.949684 0.141080 23 1 0 -4.067333 1.471074 0.120931 24 1 0 -1.717099 2.175509 -0.138180 25 1 0 0.647865 0.828765 -1.511605 26 8 0 0.679194 1.975605 0.132355 27 1 0 0.192842 1.993377 0.970859 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0925661 0.4968798 0.4429652 Standard basis: 6-31G(d) (6D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 396 primitive gaussians, 210 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 699.8660838905 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 210 RedAO= T EigKep= 4.54D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "/scratch/webmo-13362/379058/Gau-26602.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998716 0.050441 -0.004347 -0.001674 Ang= 5.81 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. Keep R1 ints in memory in canonical form, NReq=250284922. 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) = -520.044824431 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0096 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 0.000034910 0.000089308 0.000065940 2 6 0.000096579 -0.002615327 -0.001088585 3 7 -0.000848478 -0.000283056 0.000852780 4 6 0.000500102 -0.000757633 0.000387254 5 1 0.000012605 0.000008484 -0.000022387 6 1 -0.000178014 0.000453052 0.000535564 7 1 -0.000288187 0.000298937 -0.000438372 8 1 0.000479206 0.000590255 -0.000414590 9 6 0.000258574 0.001281658 -0.000611180 10 1 0.000172717 -0.000264345 0.000153574 11 1 0.000109378 -0.000333951 -0.000097618 12 1 -0.001098933 -0.000583763 -0.000372457 13 1 0.000815739 0.001411248 0.001121395 14 6 -0.000343886 -0.000191080 0.000928550 15 6 -0.000925776 0.000638879 -0.001364142 16 6 0.000110644 -0.000329477 0.000661273 17 6 0.000467049 -0.000010781 0.000309383 18 6 0.000402176 0.000413130 -0.000522811 19 6 -0.000220794 0.000077994 -0.000408232 20 1 -0.000354145 0.000011377 0.000282887 21 1 -0.000275115 -0.000198090 0.000176755 22 1 -0.000291307 -0.000104021 -0.000127471 23 1 -0.000060991 0.000162108 -0.000330956 24 1 0.000110721 -0.000152548 0.000357966 25 1 0.000820412 0.000300020 0.000574978 26 8 0.000550565 -0.001254884 -0.002868713 27 1 -0.000055750 0.001342507 0.002259215 ------------------------------------------------------------------- Cartesian Forces: Max 0.002868713 RMS 0.000744105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002047145 RMS 0.000510996 Search for a local minimum. Step number 3 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.24D-03 DEPred=-1.57D-03 R= 7.91D-01 TightC=F SS= 1.41D+00 RLast= 5.42D-01 DXNew= 8.4853D-01 1.6262D+00 Trust test= 7.91D-01 RLast= 5.42D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00242 0.00411 0.00526 0.00717 0.01051 Eigenvalues --- 0.01249 0.01847 0.02781 0.02815 0.02824 Eigenvalues --- 0.02845 0.02862 0.02867 0.02870 0.02876 Eigenvalues --- 0.02896 0.04072 0.04132 0.04597 0.05164 Eigenvalues --- 0.05414 0.05542 0.06058 0.06966 0.07674 Eigenvalues --- 0.08449 0.11340 0.15340 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16098 0.16195 0.16624 Eigenvalues --- 0.18326 0.19047 0.20657 0.21970 0.22001 Eigenvalues --- 0.23408 0.23567 0.24520 0.27725 0.28612 Eigenvalues --- 0.30336 0.31370 0.31832 0.32170 0.32202 Eigenvalues --- 0.32225 0.32230 0.32285 0.32534 0.33182 Eigenvalues --- 0.33227 0.33261 0.33381 0.33574 0.37395 Eigenvalues --- 0.38529 0.43780 0.44263 0.50293 0.50393 Eigenvalues --- 0.55835 0.56528 0.57023 0.57823 0.59634 RFO step: Lambda=-1.10651087D-03 EMin= 2.41945707D-03 Quartic linear search produced a step of 0.04000. Iteration 1 RMS(Cart)= 0.04501070 RMS(Int)= 0.00178190 Iteration 2 RMS(Cart)= 0.00215159 RMS(Int)= 0.00002148 Iteration 3 RMS(Cart)= 0.00000754 RMS(Int)= 0.00002093 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93039 0.00002 -0.00012 -0.00134 -0.00146 2.92893 R2 2.89327 0.00120 -0.00027 0.00094 0.00067 2.89394 R3 2.08093 0.00008 -0.00027 -0.00340 -0.00367 2.07726 R4 2.69448 0.00052 -0.00017 -0.00059 -0.00075 2.69373 R5 2.77283 -0.00006 0.00018 0.00235 0.00254 2.77536 R6 2.89381 -0.00004 0.00006 0.00043 0.00049 2.89430 R7 2.09629 -0.00124 -0.00024 -0.00712 -0.00736 2.08894 R8 2.75468 0.00046 0.00008 0.00238 0.00246 2.75713 R9 1.92465 -0.00002 0.00002 0.00021 0.00023 1.92488 R10 2.06932 0.00000 -0.00018 -0.00264 -0.00282 2.06650 R11 2.06696 0.00070 -0.00011 0.00050 0.00040 2.06736 R12 2.09475 -0.00020 -0.00010 -0.00202 -0.00212 2.09263 R13 2.06710 0.00015 -0.00019 -0.00223 -0.00242 2.06468 R14 2.06875 -0.00018 -0.00016 -0.00288 -0.00304 2.06572 R15 2.06801 0.00104 -0.00017 0.00084 0.00067 2.06869 R16 2.65083 0.00100 0.00019 0.00548 0.00567 2.65650 R17 2.65181 0.00027 0.00022 0.00449 0.00471 2.65652 R18 2.63733 -0.00032 0.00013 0.00215 0.00228 2.63961 R19 2.05188 -0.00015 -0.00030 -0.00456 -0.00486 2.04702 R20 2.63624 -0.00029 0.00011 0.00187 0.00197 2.63821 R21 2.05307 0.00037 -0.00028 -0.00265 -0.00292 2.05015 R22 2.63740 -0.00039 0.00015 0.00217 0.00231 2.63972 R23 2.05262 0.00033 -0.00030 -0.00306 -0.00336 2.04927 R24 2.63782 -0.00006 0.00013 0.00265 0.00278 2.64060 R25 2.05303 0.00038 -0.00028 -0.00268 -0.00296 2.05007 R26 2.04956 0.00022 -0.00034 -0.00385 -0.00419 2.04538 R27 1.83210 0.00074 0.00028 0.00529 0.00557 1.83767 A1 2.02002 -0.00086 0.00014 -0.00337 -0.00323 2.01679 A2 1.86469 0.00021 -0.00021 0.00080 0.00059 1.86528 A3 1.93982 0.00020 0.00056 0.00494 0.00550 1.94531 A4 1.86162 0.00073 0.00007 0.01131 0.01138 1.87300 A5 1.94319 0.00021 -0.00003 -0.00176 -0.00179 1.94140 A6 1.81956 -0.00042 -0.00065 -0.01257 -0.01321 1.80635 A7 1.88534 0.00145 -0.00005 0.01027 0.01016 1.89550 A8 1.95739 -0.00205 -0.00007 -0.01266 -0.01273 1.94466 A9 1.86676 0.00094 -0.00059 0.00439 0.00363 1.87039 A10 1.93099 0.00036 -0.00024 -0.00293 -0.00312 1.92787 A11 1.92679 -0.00068 0.00098 0.01001 0.01093 1.93772 A12 1.89572 -0.00003 -0.00001 -0.00845 -0.00846 1.88725 A13 2.00085 -0.00071 -0.00006 -0.00326 -0.00332 1.99753 A14 1.89218 0.00031 -0.00009 0.00178 0.00169 1.89388 A15 1.89232 0.00024 -0.00010 0.00112 0.00102 1.89333 A16 1.90100 0.00013 0.00005 0.00206 0.00211 1.90310 A17 1.92479 0.00037 -0.00020 -0.00052 -0.00073 1.92406 A18 2.00065 -0.00079 0.00026 -0.00160 -0.00135 1.99929 A19 1.87054 -0.00005 0.00007 0.00148 0.00154 1.87209 A20 1.88409 0.00035 0.00030 0.00603 0.00632 1.89041 A21 1.87814 0.00003 -0.00047 -0.00716 -0.00764 1.87050 A22 1.94917 -0.00030 -0.00018 -0.00490 -0.00511 1.94406 A23 1.91337 -0.00019 -0.00044 -0.00603 -0.00649 1.90688 A24 1.93992 -0.00072 -0.00013 -0.00656 -0.00670 1.93322 A25 1.88675 0.00029 -0.00002 0.00198 0.00192 1.88868 A26 1.87334 0.00036 0.00045 0.00635 0.00678 1.88012 A27 1.89968 0.00061 0.00036 0.01002 0.01037 1.91004 A28 2.07059 -0.00030 -0.00057 -0.00876 -0.00933 2.06126 A29 2.15274 0.00084 0.00041 0.00853 0.00894 2.16168 A30 2.05871 -0.00054 0.00013 0.00003 0.00015 2.05886 A31 2.11521 0.00019 -0.00005 0.00034 0.00028 2.11549 A32 2.08190 -0.00048 -0.00041 -0.00846 -0.00887 2.07302 A33 2.08598 0.00029 0.00047 0.00805 0.00852 2.09450 A34 2.09821 0.00003 -0.00001 -0.00021 -0.00023 2.09798 A35 2.08732 -0.00001 -0.00008 -0.00094 -0.00102 2.08630 A36 2.09764 -0.00002 0.00009 0.00116 0.00125 2.09889 A37 2.08134 0.00003 0.00002 -0.00011 -0.00009 2.08124 A38 2.10120 0.00004 -0.00001 0.00048 0.00047 2.10167 A39 2.10063 -0.00007 -0.00001 -0.00035 -0.00036 2.10026 A40 2.10148 0.00028 0.00010 0.00233 0.00243 2.10391 A41 2.09618 -0.00013 0.00004 0.00014 0.00018 2.09635 A42 2.08553 -0.00015 -0.00015 -0.00247 -0.00261 2.08291 A43 2.11123 0.00001 -0.00019 -0.00226 -0.00244 2.10878 A44 2.09962 0.00031 -0.00007 0.00100 0.00094 2.10056 A45 2.07234 -0.00032 0.00025 0.00125 0.00151 2.07385 A46 1.87238 0.00010 -0.00043 -0.00436 -0.00479 1.86759 D1 2.88819 0.00072 -0.00594 0.06151 0.05560 2.94379 D2 -1.26251 0.00085 -0.00632 0.05676 0.05043 -1.21208 D3 0.81404 0.00025 -0.00676 0.04195 0.03518 0.84922 D4 0.81845 0.00017 -0.00596 0.04867 0.04273 0.86119 D5 2.95094 0.00031 -0.00634 0.04392 0.03756 2.98851 D6 -1.25570 -0.00030 -0.00678 0.02911 0.02231 -1.23338 D7 -1.15607 0.00045 -0.00535 0.06063 0.05530 -1.10077 D8 0.97642 0.00059 -0.00573 0.05588 0.05013 1.02655 D9 3.05296 -0.00002 -0.00617 0.04107 0.03488 3.08784 D10 2.69600 -0.00015 -0.00075 -0.00230 -0.00305 2.69295 D11 -0.49810 -0.00008 -0.00148 -0.00682 -0.00830 -0.50640 D12 -1.51576 0.00011 -0.00088 0.00474 0.00387 -1.51188 D13 1.57333 0.00018 -0.00161 0.00022 -0.00138 1.57195 D14 0.45874 0.00013 -0.00163 -0.00472 -0.00635 0.45239 D15 -2.73536 0.00020 -0.00236 -0.00924 -0.01161 -2.74697 D16 -1.57642 0.00178 0.00334 0.13595 0.13929 -1.43713 D17 0.70320 0.00095 0.00398 0.13405 0.13802 0.84122 D18 2.70397 0.00167 0.00369 0.13958 0.14328 2.84725 D19 -2.93399 -0.00069 0.00283 0.05325 0.05603 -2.87796 D20 -0.81736 -0.00063 0.00259 0.05382 0.05637 -0.76098 D21 1.20056 0.00066 0.00310 0.06404 0.06714 1.26769 D22 -2.96599 0.00073 0.00286 0.06461 0.06747 -2.89851 D23 -0.89844 0.00090 0.00263 0.06997 0.07264 -0.82580 D24 1.21820 0.00097 0.00240 0.07055 0.07298 1.29118 D25 3.01326 -0.00023 0.00132 0.04342 0.04474 3.05800 D26 -1.17925 -0.00019 0.00088 0.03877 0.03967 -1.13958 D27 0.92167 -0.00001 0.00096 0.04312 0.04409 0.96576 D28 -1.16364 0.00048 0.00104 0.04587 0.04692 -1.11672 D29 0.92704 0.00052 0.00061 0.04122 0.04185 0.96889 D30 3.02795 0.00070 0.00068 0.04557 0.04627 3.07422 D31 0.95383 -0.00015 0.00210 0.05097 0.05304 1.00688 D32 3.04451 -0.00011 0.00166 0.04632 0.04797 3.09248 D33 -1.13776 0.00007 0.00174 0.05067 0.05239 -1.08537 D34 3.00779 -0.00011 -0.00066 -0.01404 -0.01470 2.99308 D35 -1.22724 0.00012 -0.00067 -0.01132 -0.01200 -1.23924 D36 0.89537 -0.00013 -0.00125 -0.02227 -0.02352 0.87185 D37 0.89122 -0.00021 -0.00043 -0.01498 -0.01541 0.87581 D38 2.93938 0.00002 -0.00044 -0.01227 -0.01271 2.92667 D39 -1.22120 -0.00023 -0.00102 -0.02321 -0.02423 -1.24543 D40 3.11168 -0.00003 -0.00073 -0.00985 -0.01055 3.10113 D41 -0.01454 0.00005 -0.00061 -0.00528 -0.00588 -0.02042 D42 0.01974 -0.00013 -0.00004 -0.00586 -0.00590 0.01384 D43 -3.10647 -0.00006 0.00008 -0.00129 -0.00124 -3.10771 D44 -3.10936 0.00004 0.00087 0.01105 0.01194 -3.09742 D45 0.02977 0.00011 0.00085 0.01318 0.01405 0.04381 D46 -0.01994 0.00012 0.00013 0.00631 0.00643 -0.01352 D47 3.11918 0.00019 0.00011 0.00844 0.00854 3.12772 D48 -0.00590 0.00005 -0.00004 0.00162 0.00158 -0.00432 D49 -3.14137 0.00005 0.00000 0.00185 0.00186 -3.13951 D50 3.12028 -0.00003 -0.00017 -0.00310 -0.00329 3.11699 D51 -0.01519 -0.00004 -0.00013 -0.00287 -0.00302 -0.01821 D52 -0.00821 0.00004 0.00005 0.00235 0.00239 -0.00582 D53 3.13932 0.00000 -0.00005 -0.00054 -0.00059 3.13873 D54 3.12721 0.00005 0.00000 0.00211 0.00211 3.12932 D55 -0.00844 0.00001 -0.00009 -0.00078 -0.00087 -0.00931 D56 0.00799 -0.00006 0.00004 -0.00191 -0.00187 0.00611 D57 -3.13510 -0.00007 -0.00012 -0.00418 -0.00429 -3.13940 D58 -3.13955 -0.00002 0.00013 0.00098 0.00111 -3.13844 D59 0.00055 -0.00003 -0.00002 -0.00129 -0.00131 -0.00076 D60 0.00636 -0.00001 -0.00013 -0.00250 -0.00262 0.00374 D61 -3.13280 -0.00008 -0.00011 -0.00459 -0.00470 -3.13750 D62 -3.13374 -0.00001 0.00002 -0.00025 -0.00022 -3.13397 D63 0.01028 -0.00008 0.00004 -0.00235 -0.00230 0.00798 Item Value Threshold Converged? Maximum Force 0.002047 0.000450 NO RMS Force 0.000511 0.000300 NO Maximum Displacement 0.184214 0.001800 NO RMS Displacement 0.045368 0.001200 NO Predicted change in Energy=-6.228406D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002831 0.104881 0.017240 2 6 0 -0.013286 0.110874 1.567118 3 7 0 1.371663 0.010298 2.045408 4 6 0 1.499492 -0.341433 3.455607 5 1 0 2.551132 -0.540634 3.679685 6 1 0 1.186710 0.497159 4.084705 7 1 0 0.904710 -1.222499 3.765811 8 1 0 1.854621 -0.695135 1.491633 9 6 0 -0.679078 1.375790 2.117119 10 1 0 -0.761954 1.341130 3.206002 11 1 0 -0.075933 2.246817 1.847930 12 1 0 -1.688477 1.491626 1.709603 13 1 0 -0.609591 -0.761105 1.892725 14 6 0 -1.369316 -0.068798 -0.651910 15 6 0 -1.541723 0.445614 -1.948756 16 6 0 -2.745317 0.281577 -2.638369 17 6 0 -3.805586 -0.407428 -2.046637 18 6 0 -3.645148 -0.934871 -0.763153 19 6 0 -2.441195 -0.770474 -0.073189 20 1 0 -2.345953 -1.193981 0.918319 21 1 0 -4.459129 -1.474540 -0.290831 22 1 0 -4.742408 -0.534499 -2.577858 23 1 0 -2.848100 0.688086 -3.638957 24 1 0 -0.713418 0.960879 -2.419727 25 1 0 0.624091 -0.742603 -0.294309 26 8 0 0.686932 1.238240 -0.503971 27 1 0 0.058490 1.980338 -0.499779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549924 0.000000 3 N 2.451865 1.468659 0.000000 4 C 3.778695 2.461599 1.459013 0.000000 5 H 4.511421 3.385800 2.089386 1.093544 0.000000 6 H 4.255956 2.815573 2.104751 1.093999 1.761449 7 H 4.078891 2.730357 2.167399 1.107370 1.784113 8 H 2.502796 2.035786 1.018602 2.026923 2.301427 9 C 2.545979 1.531599 2.464802 3.080028 4.067991 10 H 3.503252 2.181736 2.769552 2.829746 3.839525 11 H 2.818627 2.155234 2.671432 3.430106 4.245784 12 H 2.761984 2.175556 3.416365 4.070845 5.097606 13 H 2.153028 1.105417 2.131605 2.658375 3.637582 14 C 1.531406 2.606757 3.846393 5.017577 5.861335 15 C 2.519808 3.848317 4.962929 6.251046 7.028762 16 C 3.821611 5.017893 6.241865 7.452723 8.285300 17 C 4.356948 5.263972 6.612354 7.643487 8.556656 18 C 3.867372 4.440064 5.826641 6.679628 7.634665 19 C 2.592304 3.059758 4.431245 5.307117 6.249817 20 H 2.826518 2.750440 4.067098 4.685309 5.659810 21 H 4.737939 5.072576 6.454525 7.129158 8.110545 22 H 5.441225 6.321544 7.684611 8.683391 9.610026 23 H 4.669418 5.955885 7.111807 8.384170 9.177362 24 H 2.678895 4.136137 5.018824 6.411906 7.079170 25 H 1.099238 2.144664 2.569046 3.871581 4.421188 26 O 1.425461 2.459811 2.911362 4.339802 4.913513 27 H 1.946383 2.787850 3.476126 4.807514 5.480555 6 7 8 9 10 6 H 0.000000 7 H 1.771564 0.000000 8 H 2.931159 2.520382 0.000000 9 C 2.850360 3.460878 3.331606 0.000000 10 H 2.298195 3.108593 3.732546 1.092582 0.000000 11 H 3.107850 4.083636 3.536816 1.093130 1.770664 12 H 3.859633 4.280080 4.169290 1.094702 1.766437 13 H 3.100758 2.452436 2.497512 2.149769 2.483406 14 C 5.411940 5.100831 3.921842 3.198560 4.152140 15 C 6.621907 6.436141 4.967166 4.259193 5.289756 16 C 7.791471 7.523195 6.258619 5.299180 6.262032 17 C 7.958307 7.525675 6.681323 5.503798 6.317544 18 C 6.992802 6.426154 5.948865 4.736317 5.408066 19 C 5.661860 5.112468 4.572568 3.536800 4.246388 20 H 5.036434 4.321555 4.268766 3.289273 3.764217 21 H 7.410021 6.729833 6.606670 5.311440 5.815921 22 H 8.978223 8.520881 7.752893 6.496358 7.267394 23 H 8.716140 8.518481 7.095903 6.189508 7.185536 24 H 6.792139 6.756209 4.963461 4.555908 5.638774 25 H 4.585773 4.098002 2.169342 3.464221 4.302934 26 O 4.674925 4.932920 3.013946 2.958888 3.984188 27 H 4.948756 5.400880 3.788135 2.785254 3.848964 11 12 13 14 15 11 H 0.000000 12 H 1.785985 0.000000 13 H 3.055224 2.504462 0.000000 14 C 3.644737 2.848426 2.744383 0.000000 15 C 4.450584 3.807791 4.133040 1.405758 0.000000 16 C 5.578051 4.635298 5.116573 2.441754 1.396822 17 C 6.010240 4.711465 5.085081 2.827605 2.421226 18 C 5.447952 3.978816 4.037139 2.437595 2.781329 19 C 4.288263 2.976916 2.686946 1.405771 2.409496 20 H 4.225666 2.875916 2.037597 2.164596 3.399290 21 H 6.134753 4.525085 4.482840 3.413713 3.866130 22 H 7.007089 5.640390 6.092424 3.912020 3.405990 23 H 6.341962 5.531501 6.140894 3.417913 2.149928 24 H 4.502546 4.275956 4.644702 2.148398 1.083237 25 H 3.743775 3.788854 2.511062 2.134376 2.973181 26 O 2.670324 3.256790 3.379719 2.440981 2.771744 27 H 2.366605 2.858689 3.699448 2.502145 2.648697 16 17 18 19 20 16 C 0.000000 17 C 1.396082 0.000000 18 C 2.409539 1.396878 0.000000 19 C 2.789166 2.426492 1.397348 0.000000 20 H 3.871277 3.397081 2.140652 1.082366 0.000000 21 H 3.395884 2.156085 1.084848 2.148287 2.450769 22 H 2.158243 1.084425 2.158108 3.409492 4.289657 23 H 1.084892 2.156945 3.396988 3.873974 4.956116 24 H 2.153571 3.401906 3.864343 3.389548 4.295479 25 H 4.230422 4.775462 4.299208 3.073377 3.239656 26 O 4.153455 5.027003 4.853505 3.742416 4.139686 27 H 3.914165 4.798467 4.720672 3.741306 4.227132 21 22 23 24 25 21 H 0.000000 22 H 2.488858 0.000000 23 H 4.299106 2.491796 0.000000 24 H 4.949123 4.300456 2.473420 0.000000 25 H 5.135648 5.835856 5.028882 3.034499 0.000000 26 O 5.821215 6.076294 4.756812 2.389149 1.992899 27 H 5.691109 5.804432 4.469074 2.306803 2.788643 26 27 26 O 0.000000 27 H 0.972454 0.000000 Stoichiometry C10H15NO Framework group C1[X(C10H15NO)] Deg. of freedom 75 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 0.511062 0.677163 -0.431486 2 6 0 1.630099 -0.292704 0.026093 3 7 0 2.918065 0.211676 -0.467573 4 6 0 4.006176 -0.758980 -0.416985 5 1 0 4.874872 -0.348612 -0.939292 6 1 0 4.305580 -0.938213 0.619868 7 1 0 3.765417 -1.743709 -0.862643 8 1 0 2.798728 0.512885 -1.433276 9 6 0 1.659258 -0.433565 1.550922 10 1 0 2.391172 -1.180161 1.868147 11 1 0 1.934854 0.525881 1.996392 12 1 0 0.680606 -0.743884 1.930809 13 1 0 1.400098 -1.283583 -0.406580 14 6 0 -0.921351 0.170601 -0.239672 15 6 0 -1.946678 1.121797 -0.097955 16 6 0 -3.281888 0.732765 0.032352 17 6 0 -3.623634 -0.620773 0.018672 18 6 0 -2.617076 -1.577293 -0.133580 19 6 0 -1.281341 -1.188085 -0.263612 20 1 0 -0.524472 -1.952402 -0.383962 21 1 0 -2.867054 -2.632846 -0.148213 22 1 0 -4.658834 -0.926740 0.122231 23 1 0 -4.051655 1.489895 0.138203 24 1 0 -1.687563 2.173519 -0.109860 25 1 0 0.656591 0.847183 -1.507701 26 8 0 0.680485 1.973749 0.136052 27 1 0 0.303574 1.943504 1.031982 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0997534 0.4974173 0.4426837 Standard basis: 6-31G(d) (6D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 396 primitive gaussians, 210 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 699.9945663378 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 210 RedAO= T EigKep= 4.59D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "/scratch/webmo-13362/379058/Gau-26602.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 -0.009819 0.001639 0.001268 Ang= -1.15 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. Keep R1 ints in memory in canonical form, NReq=250284922. 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) = -520.045565378 A.U. after 12 cycles NFock= 12 Conv=0.64D-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 0.000694797 -0.000671598 0.000898771 2 6 0.000546880 0.001563359 -0.001313808 3 7 -0.001978613 -0.001768578 0.000298245 4 6 -0.001249276 0.000484838 -0.000218715 5 1 0.000710276 -0.000266160 0.000163418 6 1 0.000087345 0.000833707 0.000534773 7 1 0.000106231 -0.000657543 -0.000500116 8 1 0.000375887 0.000702174 -0.000346660 9 6 0.000118709 -0.000672657 -0.000846508 10 1 -0.000077739 0.000487269 0.000953490 11 1 0.000115372 0.001319109 0.000547872 12 1 -0.000621022 0.000358040 0.000269617 13 1 0.000722017 -0.001385701 0.001111108 14 6 -0.001804383 -0.000653549 -0.001976183 15 6 -0.002672648 -0.001911012 0.001208937 16 6 0.000985274 -0.000796251 0.002664243 17 6 0.002457383 0.000271147 0.001824008 18 6 0.001760093 0.001463081 -0.000863153 19 6 0.001042224 0.002043466 -0.003450239 20 1 -0.000011497 -0.000866361 0.001795553 21 1 -0.001187231 -0.000769039 0.000500455 22 1 -0.001314364 -0.000305890 -0.000729772 23 1 -0.000307249 0.000517141 -0.001334117 24 1 0.000774258 0.000947162 -0.000644943 25 1 0.000376096 -0.001132929 -0.000024701 26 8 -0.001617621 0.001302896 -0.001825459 27 1 0.001968800 -0.000436121 0.001303884 ------------------------------------------------------------------- Cartesian Forces: Max 0.003450239 RMS 0.001194051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002284893 RMS 0.000735513 Search for a local minimum. Step number 4 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -7.41D-04 DEPred=-6.23D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 3.56D-01 DXNew= 1.4270D+00 1.0674D+00 Trust test= 1.19D+00 RLast= 3.56D-01 DXMaxT set to 1.07D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00238 0.00339 0.00479 0.00546 0.01058 Eigenvalues --- 0.01134 0.01841 0.02787 0.02822 0.02832 Eigenvalues --- 0.02846 0.02863 0.02867 0.02870 0.02876 Eigenvalues --- 0.02904 0.04109 0.04172 0.04883 0.05258 Eigenvalues --- 0.05469 0.05600 0.06106 0.07080 0.07656 Eigenvalues --- 0.08490 0.11318 0.15774 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16028 0.16142 0.16288 0.16604 Eigenvalues --- 0.18805 0.19012 0.20613 0.22000 0.22075 Eigenvalues --- 0.23390 0.23473 0.26118 0.27788 0.28976 Eigenvalues --- 0.30198 0.31754 0.32129 0.32191 0.32219 Eigenvalues --- 0.32226 0.32234 0.32362 0.32576 0.33196 Eigenvalues --- 0.33259 0.33349 0.33489 0.34960 0.38170 Eigenvalues --- 0.38610 0.43869 0.44270 0.50295 0.50841 Eigenvalues --- 0.55812 0.56630 0.57036 0.59495 0.60527 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.72456777D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.47206 -0.47206 Iteration 1 RMS(Cart)= 0.05950756 RMS(Int)= 0.00379264 Iteration 2 RMS(Cart)= 0.00450781 RMS(Int)= 0.00004237 Iteration 3 RMS(Cart)= 0.00004240 RMS(Int)= 0.00001380 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92893 0.00066 -0.00069 0.00261 0.00192 2.93085 R2 2.89394 0.00070 0.00031 0.00219 0.00251 2.89644 R3 2.07726 0.00110 -0.00173 0.00259 0.00086 2.07812 R4 2.69373 0.00105 -0.00036 0.00260 0.00224 2.69597 R5 2.77536 -0.00182 0.00120 -0.00545 -0.00425 2.77111 R6 2.89430 0.00176 0.00023 0.00941 0.00964 2.90394 R7 2.08894 0.00103 -0.00347 0.00175 -0.00173 2.08721 R8 2.75713 -0.00014 0.00116 0.00052 0.00168 2.75881 R9 1.92488 -0.00012 0.00011 -0.00024 -0.00013 1.92475 R10 2.06650 0.00076 -0.00133 0.00163 0.00029 2.06679 R11 2.06736 0.00092 0.00019 0.00344 0.00363 2.07099 R12 2.09263 0.00033 -0.00100 0.00041 -0.00059 2.09203 R13 2.06468 0.00094 -0.00114 0.00249 0.00135 2.06603 R14 2.06572 0.00098 -0.00143 0.00272 0.00128 2.06700 R15 2.06869 0.00051 0.00032 0.00130 0.00161 2.07030 R16 2.65650 -0.00144 0.00268 -0.00110 0.00158 2.65807 R17 2.65652 -0.00228 0.00222 -0.00340 -0.00118 2.65534 R18 2.63961 -0.00169 0.00107 -0.00264 -0.00157 2.63804 R19 2.04702 0.00132 -0.00230 0.00290 0.00060 2.04762 R20 2.63821 -0.00111 0.00093 -0.00125 -0.00032 2.63790 R21 2.05015 0.00145 -0.00138 0.00406 0.00268 2.05283 R22 2.63972 -0.00177 0.00109 -0.00272 -0.00163 2.63809 R23 2.04927 0.00153 -0.00158 0.00417 0.00258 2.05185 R24 2.64060 -0.00144 0.00131 -0.00197 -0.00066 2.63994 R25 2.05007 0.00149 -0.00140 0.00418 0.00279 2.05285 R26 2.04538 0.00198 -0.00198 0.00572 0.00374 2.04912 R27 1.83767 -0.00160 0.00263 -0.00099 0.00164 1.83931 A1 2.01679 -0.00143 -0.00152 -0.01140 -0.01293 2.00386 A2 1.86528 0.00050 0.00028 0.00138 0.00167 1.86695 A3 1.94531 0.00029 0.00259 0.00753 0.01015 1.95546 A4 1.87300 0.00008 0.00537 -0.00057 0.00479 1.87779 A5 1.94140 0.00085 -0.00084 0.00650 0.00569 1.94709 A6 1.80635 -0.00017 -0.00624 -0.00321 -0.00944 1.79691 A7 1.89550 0.00036 0.00480 0.00817 0.01294 1.90845 A8 1.94466 0.00062 -0.00601 0.00967 0.00365 1.94832 A9 1.87039 -0.00013 0.00171 -0.00156 0.00011 1.87050 A10 1.92787 -0.00041 -0.00147 -0.00320 -0.00473 1.92315 A11 1.93772 -0.00066 0.00516 -0.01445 -0.00935 1.92837 A12 1.88725 0.00023 -0.00399 0.00120 -0.00284 1.88442 A13 1.99753 -0.00092 -0.00157 -0.00508 -0.00665 1.99088 A14 1.89388 0.00045 0.00080 0.00726 0.00806 1.90194 A15 1.89333 0.00036 0.00048 0.00602 0.00651 1.89985 A16 1.90310 0.00002 0.00099 -0.00068 0.00031 1.90341 A17 1.92406 0.00029 -0.00034 0.00283 0.00248 1.92654 A18 1.99929 -0.00074 -0.00064 -0.00486 -0.00550 1.99379 A19 1.87209 -0.00010 0.00073 -0.00014 0.00059 1.87268 A20 1.89041 -0.00001 0.00298 -0.00023 0.00275 1.89316 A21 1.87050 0.00057 -0.00361 0.00333 -0.00029 1.87022 A22 1.94406 0.00024 -0.00241 -0.00193 -0.00436 1.93971 A23 1.90688 0.00121 -0.00306 0.00778 0.00469 1.91157 A24 1.93322 0.00050 -0.00316 0.00342 0.00024 1.93346 A25 1.88868 -0.00091 0.00091 -0.01049 -0.00960 1.87907 A26 1.88012 -0.00051 0.00320 -0.00210 0.00110 1.88122 A27 1.91004 -0.00059 0.00489 0.00293 0.00779 1.91783 A28 2.06126 0.00203 -0.00441 0.00696 0.00255 2.06381 A29 2.16168 -0.00197 0.00422 -0.00701 -0.00280 2.15889 A30 2.05886 -0.00004 0.00007 0.00043 0.00049 2.05935 A31 2.11549 -0.00011 0.00013 -0.00110 -0.00097 2.11452 A32 2.07302 0.00030 -0.00419 -0.00181 -0.00600 2.06703 A33 2.09450 -0.00018 0.00402 0.00304 0.00705 2.10155 A34 2.09798 0.00001 -0.00011 0.00036 0.00025 2.09823 A35 2.08630 0.00016 -0.00048 0.00060 0.00012 2.08642 A36 2.09889 -0.00018 0.00059 -0.00095 -0.00036 2.09853 A37 2.08124 0.00002 -0.00004 0.00056 0.00051 2.08176 A38 2.10167 0.00007 0.00022 0.00054 0.00076 2.10244 A39 2.10026 -0.00009 -0.00017 -0.00110 -0.00127 2.09899 A40 2.10391 -0.00033 0.00115 -0.00114 0.00001 2.10392 A41 2.09635 0.00001 0.00008 -0.00001 0.00008 2.09643 A42 2.08291 0.00033 -0.00123 0.00115 -0.00009 2.08283 A43 2.10878 0.00046 -0.00115 0.00095 -0.00021 2.10857 A44 2.10056 -0.00002 0.00044 0.00032 0.00076 2.10132 A45 2.07385 -0.00044 0.00071 -0.00127 -0.00055 2.07329 A46 1.86759 0.00115 -0.00226 0.00765 0.00539 1.87298 D1 2.94379 -0.00030 0.02624 0.02229 0.04855 2.99234 D2 -1.21208 -0.00019 0.02381 0.02996 0.05380 -1.15828 D3 0.84922 0.00036 0.01660 0.03587 0.05248 0.90169 D4 0.86119 0.00012 0.02017 0.02906 0.04923 0.91042 D5 2.98851 0.00024 0.01773 0.03673 0.05448 3.04299 D6 -1.23338 0.00078 0.01053 0.04264 0.05315 -1.18023 D7 -1.10077 -0.00009 0.02610 0.02839 0.05448 -1.04629 D8 1.02655 0.00002 0.02367 0.03606 0.05973 1.08628 D9 3.08784 0.00056 0.01647 0.04197 0.05841 -3.13693 D10 2.69295 -0.00009 -0.00144 -0.02650 -0.02794 2.66501 D11 -0.50640 0.00009 -0.00392 -0.01867 -0.02260 -0.52900 D12 -1.51188 -0.00029 0.00183 -0.03226 -0.03043 -1.54231 D13 1.57195 -0.00011 -0.00065 -0.02443 -0.02508 1.54687 D14 0.45239 -0.00002 -0.00300 -0.03312 -0.03612 0.41627 D15 -2.74697 0.00016 -0.00548 -0.02530 -0.03077 -2.77774 D16 -1.43713 0.00152 0.06575 0.14679 0.21250 -1.22463 D17 0.84122 0.00053 0.06515 0.14309 0.20827 1.04949 D18 2.84725 0.00090 0.06764 0.14359 0.21124 3.05849 D19 -2.87796 0.00054 0.02645 0.07450 0.10094 -2.77702 D20 -0.76098 0.00071 0.02661 0.08418 0.11079 -0.65020 D21 1.26769 -0.00020 0.03169 0.05916 0.09088 1.35857 D22 -2.89851 -0.00003 0.03185 0.06885 0.10072 -2.79779 D23 -0.82580 0.00021 0.03429 0.06919 0.10346 -0.72234 D24 1.29118 0.00039 0.03445 0.07887 0.11331 1.40448 D25 3.05800 -0.00005 0.02112 0.01680 0.03793 3.09593 D26 -1.13958 -0.00025 0.01873 0.00760 0.02634 -1.11324 D27 0.96576 0.00010 0.02081 0.01843 0.03926 1.00502 D28 -1.11672 0.00053 0.02215 0.03141 0.05356 -1.06316 D29 0.96889 0.00033 0.01976 0.02222 0.04197 1.01085 D30 3.07422 0.00068 0.02184 0.03305 0.05489 3.12912 D31 1.00688 -0.00039 0.02504 0.01241 0.03744 1.04432 D32 3.09248 -0.00059 0.02265 0.00322 0.02585 3.11833 D33 -1.08537 -0.00024 0.02473 0.01405 0.03878 -1.04659 D34 2.99308 -0.00005 -0.00694 -0.00192 -0.00886 2.98422 D35 -1.23924 0.00001 -0.00567 -0.00085 -0.00652 -1.24575 D36 0.87185 0.00045 -0.01110 0.00221 -0.00889 0.86296 D37 0.87581 -0.00027 -0.00728 -0.01228 -0.01956 0.85625 D38 2.92667 -0.00021 -0.00600 -0.01121 -0.01721 2.90946 D39 -1.24543 0.00022 -0.01144 -0.00815 -0.01959 -1.26502 D40 3.10113 0.00009 -0.00498 0.00299 -0.00197 3.09915 D41 -0.02042 -0.00008 -0.00278 -0.00471 -0.00746 -0.02788 D42 0.01384 -0.00001 -0.00279 -0.00410 -0.00689 0.00695 D43 -3.10771 -0.00018 -0.00058 -0.01180 -0.01238 -3.12009 D44 -3.09742 -0.00025 0.00564 -0.00436 0.00130 -3.09612 D45 0.04381 -0.00019 0.00663 -0.00189 0.00476 0.04858 D46 -0.01352 -0.00001 0.00303 0.00366 0.00669 -0.00682 D47 3.12772 0.00005 0.00403 0.00613 0.01016 3.13788 D48 -0.00432 -0.00001 0.00075 0.00105 0.00180 -0.00252 D49 -3.13951 -0.00005 0.00088 -0.00144 -0.00057 -3.14008 D50 3.11699 0.00018 -0.00155 0.00878 0.00724 3.12423 D51 -0.01821 0.00014 -0.00143 0.00629 0.00488 -0.01333 D52 -0.00582 0.00003 0.00113 0.00252 0.00365 -0.00218 D53 3.13873 0.00004 -0.00028 0.00123 0.00094 3.13967 D54 3.12932 0.00007 0.00099 0.00503 0.00603 3.13535 D55 -0.00931 0.00008 -0.00041 0.00374 0.00333 -0.00598 D56 0.00611 -0.00004 -0.00088 -0.00294 -0.00383 0.00228 D57 -3.13940 0.00001 -0.00203 -0.00175 -0.00378 3.14001 D58 -3.13844 -0.00005 0.00052 -0.00165 -0.00113 -3.13957 D59 -0.00076 0.00000 -0.00062 -0.00046 -0.00108 -0.00184 D60 0.00374 0.00003 -0.00124 -0.00019 -0.00143 0.00231 D61 -3.13750 -0.00003 -0.00222 -0.00263 -0.00484 3.14085 D62 -3.13397 -0.00002 -0.00011 -0.00137 -0.00148 -3.13544 D63 0.00798 -0.00008 -0.00109 -0.00381 -0.00489 0.00309 Item Value Threshold Converged? Maximum Force 0.002285 0.000450 NO RMS Force 0.000736 0.000300 NO Maximum Displacement 0.283788 0.001800 NO RMS Displacement 0.061043 0.001200 NO Predicted change in Energy=-5.400848D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014877 0.082690 0.004766 2 6 0 -0.006712 0.125974 1.554951 3 7 0 1.368487 0.075387 2.061529 4 6 0 1.476214 -0.367809 3.448354 5 1 0 2.530361 -0.529900 3.690596 6 1 0 1.101357 0.406888 4.126856 7 1 0 0.917800 -1.296887 3.673207 8 1 0 1.915516 -0.550208 1.472635 9 6 0 -0.718098 1.384233 2.076637 10 1 0 -0.769370 1.383938 3.168728 11 1 0 -0.159282 2.273417 1.770866 12 1 0 -1.743056 1.438270 1.693515 13 1 0 -0.577658 -0.755142 1.897855 14 6 0 -1.359973 -0.078056 -0.653426 15 6 0 -1.541768 0.436859 -1.949695 16 6 0 -2.753007 0.280002 -2.625776 17 6 0 -3.812101 -0.399461 -2.021435 18 6 0 -3.644604 -0.920938 -0.737352 19 6 0 -2.432908 -0.764372 -0.059943 20 1 0 -2.334194 -1.180268 0.936598 21 1 0 -4.460231 -1.450848 -0.253571 22 1 0 -4.756477 -0.522191 -2.543004 23 1 0 -2.864323 0.687046 -3.626773 24 1 0 -0.712360 0.949702 -2.422100 25 1 0 0.624937 -0.785645 -0.283588 26 8 0 0.737306 1.179996 -0.551415 27 1 0 0.208664 1.982630 -0.397555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550939 0.000000 3 N 2.462232 1.466409 0.000000 4 C 3.767858 2.455172 1.459901 0.000000 5 H 4.504250 3.380517 2.090498 1.093700 0.000000 6 H 4.275181 2.814504 2.108751 1.095920 1.763504 7 H 4.021935 2.714087 2.164200 1.107055 1.785755 8 H 2.483471 2.039353 1.018532 2.032172 2.301695 9 C 2.554196 1.536699 2.463157 3.125102 4.101372 10 H 3.509836 2.183666 2.740188 2.861723 3.850110 11 H 2.819348 2.163657 2.692563 3.530565 4.333374 12 H 2.789229 2.180874 3.416809 4.087185 5.111176 13 H 2.153334 1.104503 2.122274 2.602396 3.595057 14 C 1.532732 2.598052 3.852145 4.995249 5.848880 15 C 2.523588 3.838696 4.968920 6.236557 7.023513 16 C 3.823593 5.004432 6.244951 7.429740 8.274447 17 C 4.357031 5.248580 6.613211 7.608276 8.536459 18 C 3.866498 4.425487 5.827305 6.636932 7.608537 19 C 2.591014 3.047462 4.433559 5.267509 6.225397 20 H 2.825156 2.739670 4.068413 4.635538 5.627732 21 H 4.737622 5.058749 6.454691 7.079449 8.079169 22 H 5.442686 6.306633 7.685962 8.646771 9.589361 23 H 4.673661 5.943988 7.116711 8.367221 9.172102 24 H 2.677734 4.122305 5.019689 6.402181 7.075982 25 H 1.099694 2.147150 2.606495 3.850539 4.414769 26 O 1.426647 2.470081 2.906204 4.351992 4.912580 27 H 1.951714 2.702932 3.321123 4.682122 5.330672 6 7 8 9 10 6 H 0.000000 7 H 1.772665 0.000000 8 H 2.936628 2.528930 0.000000 9 C 2.910158 3.523295 3.323072 0.000000 10 H 2.317813 3.207470 3.718369 1.093294 0.000000 11 H 3.259422 4.186416 3.516616 1.093810 1.765616 12 H 3.882729 4.298886 4.169890 1.095556 1.768409 13 H 3.022888 2.383644 2.537465 2.151421 2.495503 14 C 5.398557 5.039202 3.933433 3.162837 4.134623 15 C 6.626574 6.377490 4.963815 4.217499 5.262301 16 C 7.776263 7.459129 6.267482 5.241457 6.223325 17 C 7.911622 7.456963 6.710950 5.435864 6.275071 18 C 6.924435 6.356879 5.994700 4.668703 5.369999 19 C 5.602872 5.044525 4.615567 3.481674 4.219824 20 H 4.949729 4.251834 4.329474 3.238537 3.742489 21 H 7.319193 6.660819 6.666415 5.241289 5.776729 22 H 8.925494 8.452151 7.787274 6.425266 7.221789 23 H 8.713431 8.457550 7.098001 6.133615 7.145161 24 H 6.817114 6.697563 4.931979 4.519677 5.607956 25 H 4.593597 4.000421 2.192110 3.476029 4.309254 26 O 4.755675 4.900506 2.911796 3.011074 4.018847 27 H 4.873414 5.275340 3.581372 2.708984 3.746113 11 12 13 14 15 11 H 0.000000 12 H 1.792148 0.000000 13 H 3.059957 2.492181 0.000000 14 C 3.584450 2.820307 2.753089 0.000000 15 C 4.373418 3.783692 4.141741 1.406592 0.000000 16 C 5.480107 4.584524 5.125125 2.441089 1.395991 17 C 5.904991 4.632392 5.094013 2.826248 2.420535 18 C 5.351872 3.884696 4.046970 2.436602 2.781242 19 C 4.213004 2.898645 2.697223 1.405148 2.410031 20 H 4.165835 2.789105 2.046989 2.166138 3.402019 21 H 6.038763 4.418278 4.492996 3.414094 3.867519 22 H 6.896311 5.556276 6.102297 3.912033 3.406780 23 H 6.242462 5.488811 6.150630 3.418953 2.150427 24 H 4.431600 4.270752 4.646143 2.145669 1.083554 25 H 3.767445 3.802910 2.491156 2.139470 2.994167 26 O 2.718902 3.355386 3.387154 2.447791 2.775179 27 H 2.218556 2.911720 3.658225 2.602407 2.804025 16 17 18 19 20 16 C 0.000000 17 C 1.395914 0.000000 18 C 2.409014 1.396016 0.000000 19 C 2.788670 2.425445 1.396998 0.000000 20 H 3.872765 3.397621 2.141621 1.084348 0.000000 21 H 3.396736 2.156579 1.086322 2.149134 2.451480 22 H 2.159689 1.085792 2.157693 3.409284 4.290473 23 H 1.086310 2.157751 3.397529 3.874920 4.959058 24 H 2.157364 3.404286 3.864676 3.387937 4.295110 25 H 4.246405 4.780853 4.295717 3.066086 3.225063 26 O 4.158756 5.035151 4.863089 3.751315 4.149595 27 H 4.078653 4.947514 4.836718 3.825952 4.272004 21 22 23 24 25 21 H 0.000000 22 H 2.488306 0.000000 23 H 4.300698 2.493403 0.000000 24 H 4.950928 4.305342 2.480155 0.000000 25 H 5.128579 5.842430 5.051795 3.061540 0.000000 26 O 5.833047 6.086503 4.761571 2.377821 1.986983 27 H 5.797248 5.960680 4.642158 2.452347 2.801717 26 27 26 O 0.000000 27 H 0.973323 0.000000 Stoichiometry C10H15NO Framework group C1[X(C10H15NO)] Deg. of freedom 75 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 0.516782 0.692363 -0.440629 2 6 0 1.626360 -0.282505 0.032529 3 7 0 2.934392 0.228518 -0.389682 4 6 0 3.982143 -0.786836 -0.440556 5 1 0 4.870887 -0.359499 -0.913522 6 1 0 4.267203 -1.092257 0.572607 7 1 0 3.699066 -1.704780 -0.990844 8 1 0 2.842423 0.653010 -1.310960 9 6 0 1.599037 -0.474926 1.556888 10 1 0 2.353889 -1.198331 1.876537 11 1 0 1.821183 0.476102 2.049450 12 1 0 0.621207 -0.844748 1.884491 13 1 0 1.423284 -1.260863 -0.438112 14 6 0 -0.914815 0.180099 -0.247282 15 6 0 -1.943152 1.125139 -0.080179 16 6 0 -3.275014 0.727721 0.050188 17 6 0 -3.610888 -0.626684 0.013429 18 6 0 -2.601630 -1.575924 -0.157459 19 6 0 -1.268514 -1.179198 -0.287891 20 1 0 -0.507493 -1.940484 -0.418660 21 1 0 -2.847448 -2.633668 -0.186590 22 1 0 -4.645320 -0.940259 0.116220 23 1 0 -4.048507 1.479911 0.176635 24 1 0 -1.680775 2.176378 -0.068199 25 1 0 0.669341 0.853853 -1.517650 26 8 0 0.684085 1.999614 0.105653 27 1 0 0.485778 1.943601 1.056912 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0743944 0.5014766 0.4445832 Standard basis: 6-31G(d) (6D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 396 primitive gaussians, 210 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 700.1331812470 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 210 RedAO= T EigKep= 4.58D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "/scratch/webmo-13362/379058/Gau-26602.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.007360 0.001527 0.000982 Ang= -0.87 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. Keep R1 ints in memory in canonical form, NReq=250284922. 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) = -520.046321264 A.U. after 12 cycles NFock= 12 Conv=0.79D-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 0.000455827 -0.000922851 0.001022799 2 6 0.000043420 0.003682331 -0.000640604 3 7 -0.000392351 -0.001413597 0.000391682 4 6 -0.001028668 0.001144589 -0.000691670 5 1 0.000504661 -0.000214464 0.000339766 6 1 0.000217761 0.000174488 -0.000227056 7 1 0.000398799 -0.000699352 -0.000164488 8 1 -0.000009218 0.000813289 0.000009900 9 6 -0.000039637 -0.002730741 -0.000933585 10 1 0.000165804 0.000356809 0.000582703 11 1 -0.000349541 0.001461777 0.000417181 12 1 0.000450515 0.001037940 0.000378264 13 1 -0.000066058 -0.001436638 0.000125484 14 6 -0.001708662 0.000624848 -0.003319900 15 6 -0.001253718 -0.002108166 0.002670215 16 6 0.000886460 -0.000207669 0.001302564 17 6 0.001205528 0.000177692 0.001097746 18 6 0.000722647 0.000566319 -0.000131598 19 6 0.001252620 0.001306291 -0.002139121 20 1 -0.000018286 -0.000637910 0.000512233 21 1 -0.000468226 -0.000271063 0.000069002 22 1 -0.000500697 -0.000106554 -0.000366994 23 1 -0.000221051 0.000128022 -0.000500493 24 1 0.000327416 0.000841044 -0.000690096 25 1 -0.000297778 -0.000899147 0.000218107 26 8 -0.001944573 0.000997333 0.000651168 27 1 0.001667006 -0.001664620 0.000016791 ------------------------------------------------------------------- Cartesian Forces: Max 0.003682331 RMS 0.001076959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002559597 RMS 0.000627231 Search for a local minimum. Step number 5 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -7.56D-04 DEPred=-5.40D-04 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 4.97D-01 DXNew= 1.7952D+00 1.4912D+00 Trust test= 1.40D+00 RLast= 4.97D-01 DXMaxT set to 1.49D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00122 0.00263 0.00541 0.00638 0.01069 Eigenvalues --- 0.01148 0.01842 0.02787 0.02825 0.02833 Eigenvalues --- 0.02845 0.02863 0.02867 0.02870 0.02875 Eigenvalues --- 0.02886 0.04078 0.04146 0.04876 0.05310 Eigenvalues --- 0.05495 0.05588 0.06128 0.07077 0.07649 Eigenvalues --- 0.08433 0.11311 0.15807 0.15898 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16083 0.16202 0.16260 0.16605 Eigenvalues --- 0.18881 0.19714 0.22000 0.22029 0.22127 Eigenvalues --- 0.23424 0.23705 0.25740 0.27871 0.29160 Eigenvalues --- 0.30103 0.31757 0.32130 0.32183 0.32224 Eigenvalues --- 0.32230 0.32243 0.32387 0.32835 0.33195 Eigenvalues --- 0.33264 0.33363 0.33470 0.34115 0.37985 Eigenvalues --- 0.38650 0.44217 0.44568 0.50400 0.50884 Eigenvalues --- 0.55951 0.56649 0.57020 0.58737 0.59645 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.38019577D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.59087 -0.38290 -0.20798 Iteration 1 RMS(Cart)= 0.12736509 RMS(Int)= 0.01741821 Iteration 2 RMS(Cart)= 0.02154754 RMS(Int)= 0.00092286 Iteration 3 RMS(Cart)= 0.00088716 RMS(Int)= 0.00004285 Iteration 4 RMS(Cart)= 0.00000152 RMS(Int)= 0.00004283 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93085 -0.00036 0.00083 -0.00183 -0.00100 2.92985 R2 2.89644 0.00041 0.00162 0.00265 0.00427 2.90071 R3 2.07812 0.00049 -0.00025 0.00116 0.00091 2.07903 R4 2.69597 -0.00091 0.00117 -0.00289 -0.00172 2.69425 R5 2.77111 -0.00040 -0.00199 -0.00226 -0.00425 2.76686 R6 2.90394 0.00015 0.00580 0.00472 0.01052 2.91446 R7 2.08721 0.00122 -0.00255 0.00339 0.00084 2.08805 R8 2.75881 -0.00083 0.00150 -0.00199 -0.00049 2.75833 R9 1.92475 -0.00051 -0.00003 -0.00181 -0.00184 1.92291 R10 2.06679 0.00059 -0.00041 0.00178 0.00137 2.06816 R11 2.07099 -0.00009 0.00223 0.00043 0.00265 2.07364 R12 2.09203 0.00035 -0.00079 0.00079 0.00000 2.09203 R13 2.06603 0.00057 0.00029 0.00214 0.00243 2.06846 R14 2.06700 0.00089 0.00013 0.00369 0.00381 2.07081 R15 2.07030 -0.00050 0.00109 -0.00248 -0.00139 2.06891 R16 2.65807 -0.00256 0.00211 -0.00484 -0.00273 2.65535 R17 2.65534 -0.00186 0.00028 -0.00391 -0.00362 2.65172 R18 2.63804 -0.00120 -0.00045 -0.00266 -0.00311 2.63493 R19 2.04762 0.00095 -0.00066 0.00285 0.00219 2.04981 R20 2.63790 -0.00072 0.00022 -0.00069 -0.00046 2.63743 R21 2.05283 0.00053 0.00097 0.00206 0.00304 2.05587 R22 2.63809 -0.00120 -0.00048 -0.00234 -0.00283 2.63526 R23 2.05185 0.00062 0.00083 0.00234 0.00317 2.05502 R24 2.63994 -0.00095 0.00019 -0.00144 -0.00126 2.63868 R25 2.05285 0.00052 0.00103 0.00201 0.00304 2.05589 R26 2.04912 0.00071 0.00134 0.00297 0.00431 2.05343 R27 1.83931 -0.00227 0.00213 -0.00342 -0.00129 1.83802 A1 2.00386 0.00120 -0.00831 0.00402 -0.00431 1.99955 A2 1.86695 -0.00004 0.00111 -0.00040 0.00075 1.86770 A3 1.95546 -0.00115 0.00714 -0.00168 0.00546 1.96092 A4 1.87779 -0.00055 0.00520 -0.00114 0.00407 1.88187 A5 1.94709 0.00005 0.00299 0.00328 0.00629 1.95338 A6 1.79691 0.00041 -0.00833 -0.00535 -0.01367 1.78324 A7 1.90845 -0.00079 0.00976 -0.00130 0.00849 1.91694 A8 1.94832 0.00185 -0.00049 0.01840 0.01794 1.96626 A9 1.87050 -0.00063 0.00082 -0.00996 -0.00914 1.86136 A10 1.92315 -0.00073 -0.00344 -0.00807 -0.01167 1.91148 A11 1.92837 0.00039 -0.00325 -0.00181 -0.00514 1.92324 A12 1.88442 -0.00006 -0.00344 0.00275 -0.00073 1.88369 A13 1.99088 0.00033 -0.00462 0.00180 -0.00289 1.98799 A14 1.90194 0.00012 0.00512 0.01144 0.01646 1.91840 A15 1.89985 0.00001 0.00406 0.00932 0.01327 1.91312 A16 1.90341 0.00026 0.00062 0.00158 0.00220 1.90561 A17 1.92654 -0.00024 0.00131 -0.00117 0.00014 1.92668 A18 1.99379 -0.00007 -0.00353 -0.00108 -0.00461 1.98918 A19 1.87268 -0.00007 0.00067 -0.00090 -0.00024 1.87244 A20 1.89316 -0.00037 0.00294 -0.00291 0.00003 1.89319 A21 1.87022 0.00049 -0.00176 0.00445 0.00269 1.87290 A22 1.93971 -0.00021 -0.00364 -0.00616 -0.00977 1.92993 A23 1.91157 0.00150 0.00142 0.01336 0.01467 1.92624 A24 1.93346 0.00120 -0.00125 0.01209 0.01073 1.94419 A25 1.87907 -0.00088 -0.00527 -0.01557 -0.02082 1.85825 A26 1.88122 -0.00043 0.00206 0.00013 0.00222 1.88344 A27 1.91783 -0.00129 0.00676 -0.00495 0.00158 1.91941 A28 2.06381 0.00111 -0.00043 0.00518 0.00474 2.06855 A29 2.15889 -0.00132 0.00021 -0.00632 -0.00612 2.15276 A30 2.05935 0.00021 0.00032 0.00113 0.00145 2.06080 A31 2.11452 0.00002 -0.00052 -0.00112 -0.00167 2.11285 A32 2.06703 0.00051 -0.00539 0.00023 -0.00521 2.06182 A33 2.10155 -0.00053 0.00594 0.00108 0.00696 2.10851 A34 2.09823 0.00002 0.00010 0.00056 0.00067 2.09890 A35 2.08642 0.00018 -0.00014 0.00116 0.00101 2.08742 A36 2.09853 -0.00020 0.00005 -0.00171 -0.00167 2.09686 A37 2.08176 -0.00013 0.00028 0.00036 0.00064 2.08240 A38 2.10244 0.00001 0.00055 -0.00020 0.00035 2.10279 A39 2.09899 0.00012 -0.00083 -0.00016 -0.00099 2.09800 A40 2.10392 -0.00052 0.00051 -0.00237 -0.00187 2.10205 A41 2.09643 0.00009 0.00008 0.00005 0.00014 2.09657 A42 2.08283 0.00044 -0.00059 0.00233 0.00174 2.08456 A43 2.10857 0.00040 -0.00063 0.00143 0.00079 2.10936 A44 2.10132 0.00001 0.00065 0.00096 0.00160 2.10292 A45 2.07329 -0.00042 -0.00001 -0.00237 -0.00239 2.07091 A46 1.87298 0.00045 0.00219 0.00504 0.00723 1.88021 D1 2.99234 0.00016 0.04025 0.10875 0.14896 3.14130 D2 -1.15828 -0.00007 0.04228 0.10988 0.15224 -1.00603 D3 0.90169 0.00050 0.03832 0.11743 0.15574 1.05743 D4 0.91042 0.00014 0.03798 0.10802 0.14594 1.05635 D5 3.04299 -0.00009 0.04000 0.10915 0.14922 -3.09098 D6 -1.18023 0.00048 0.03605 0.11670 0.15272 -1.02751 D7 -1.04629 0.00024 0.04369 0.11542 0.15905 -0.88724 D8 1.08628 0.00001 0.04572 0.11655 0.16233 1.24862 D9 -3.13693 0.00058 0.04177 0.12410 0.16583 -2.97110 D10 2.66501 -0.00063 -0.01715 -0.13891 -0.15605 2.50896 D11 -0.52900 -0.00060 -0.01508 -0.13920 -0.15428 -0.68328 D12 -1.54231 -0.00032 -0.01717 -0.13774 -0.15492 -1.69723 D13 1.54687 -0.00029 -0.01511 -0.13802 -0.15314 1.39372 D14 0.41627 -0.00011 -0.02266 -0.14307 -0.16572 0.25056 D15 -2.77774 -0.00009 -0.02060 -0.14335 -0.16394 -2.94168 D16 -1.22463 -0.00002 0.15453 0.14991 0.30438 -0.92025 D17 1.04949 0.00069 0.15177 0.15685 0.30867 1.35816 D18 3.05849 0.00030 0.15462 0.15405 0.30867 -2.91602 D19 -2.77702 0.00079 0.07130 0.09251 0.16377 -2.61325 D20 -0.65020 0.00111 0.07719 0.11424 0.19142 -0.45877 D21 1.35857 -0.00052 0.06766 0.07564 0.14334 1.50191 D22 -2.79779 -0.00020 0.07355 0.09737 0.17099 -2.62680 D23 -0.72234 -0.00023 0.07624 0.07849 0.15467 -0.56767 D24 1.40448 0.00010 0.08213 0.10022 0.18233 1.58681 D25 3.09593 0.00027 0.03171 0.01451 0.04626 -3.14100 D26 -1.11324 0.00000 0.02381 -0.00007 0.02372 -1.08952 D27 1.00502 0.00015 0.03237 0.01038 0.04286 1.04788 D28 -1.06316 0.00001 0.04140 0.01972 0.06109 -1.00208 D29 1.01085 -0.00025 0.03350 0.00515 0.03855 1.04940 D30 3.12912 -0.00010 0.04206 0.01560 0.05769 -3.09638 D31 1.04432 0.00001 0.03316 0.01441 0.04756 1.09187 D32 3.11833 -0.00025 0.02525 -0.00016 0.02502 -3.13983 D33 -1.04659 -0.00010 0.03381 0.01029 0.04416 -1.00243 D34 2.98422 0.00024 -0.00829 0.01864 0.01036 2.99458 D35 -1.24575 0.00016 -0.00635 0.01781 0.01147 -1.23428 D36 0.86296 0.00057 -0.01015 0.02197 0.01184 0.87479 D37 0.85625 -0.00014 -0.01476 -0.00423 -0.01901 0.83724 D38 2.90946 -0.00022 -0.01282 -0.00506 -0.01789 2.89156 D39 -1.26502 0.00019 -0.01662 -0.00090 -0.01753 -1.28255 D40 3.09915 0.00009 -0.00336 0.00166 -0.00170 3.09745 D41 -0.02788 -0.00015 -0.00563 -0.01311 -0.01868 -0.04657 D42 0.00695 0.00011 -0.00530 0.00217 -0.00314 0.00380 D43 -3.12009 -0.00013 -0.00757 -0.01261 -0.02012 -3.14022 D44 -3.09612 -0.00015 0.00325 -0.00124 0.00203 -3.09409 D45 0.04858 -0.00024 0.00574 -0.00512 0.00063 0.04921 D46 -0.00682 -0.00010 0.00529 -0.00141 0.00389 -0.00293 D47 3.13788 -0.00019 0.00778 -0.00529 0.00249 3.14037 D48 -0.00252 -0.00005 0.00139 -0.00172 -0.00034 -0.00286 D49 -3.14008 -0.00008 0.00005 -0.00430 -0.00427 3.13883 D50 3.12423 0.00020 0.00359 0.01334 0.01700 3.14122 D51 -0.01333 0.00017 0.00225 0.01076 0.01306 -0.00027 D52 -0.00218 -0.00003 0.00265 0.00045 0.00312 0.00094 D53 3.13967 0.00004 0.00043 0.00237 0.00280 -3.14071 D54 3.13535 0.00000 0.00400 0.00305 0.00708 -3.14076 D55 -0.00598 0.00007 0.00178 0.00497 0.00676 0.00078 D56 0.00228 0.00004 -0.00265 0.00030 -0.00236 -0.00008 D57 3.14001 0.00009 -0.00313 0.00277 -0.00036 3.13965 D58 -3.13957 -0.00003 -0.00044 -0.00161 -0.00205 3.14157 D59 -0.00184 0.00003 -0.00091 0.00086 -0.00004 -0.00188 D60 0.00231 0.00002 -0.00139 0.00020 -0.00120 0.00112 D61 3.14085 0.00011 -0.00384 0.00401 0.00019 3.14103 D62 -3.13544 -0.00003 -0.00092 -0.00226 -0.00318 -3.13863 D63 0.00309 0.00006 -0.00337 0.00156 -0.00180 0.00129 Item Value Threshold Converged? Maximum Force 0.002560 0.000450 NO RMS Force 0.000627 0.000300 NO Maximum Displacement 0.664102 0.001800 NO RMS Displacement 0.133831 0.001200 NO Predicted change in Energy=-6.894089D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015063 -0.037599 0.018952 2 6 0 -0.017181 0.129091 1.560039 3 7 0 1.349369 0.205077 2.080162 4 6 0 1.497532 -0.322785 3.432925 5 1 0 2.561148 -0.368193 3.686750 6 1 0 1.017387 0.345528 4.158830 7 1 0 1.060167 -1.330075 3.573087 8 1 0 1.986622 -0.280077 1.452500 9 6 0 -0.808499 1.375347 2.006409 10 1 0 -0.808982 1.460261 3.097693 11 1 0 -0.333416 2.285848 1.624152 12 1 0 -1.849887 1.328160 1.671867 13 1 0 -0.530103 -0.762246 1.964193 14 6 0 -1.367262 -0.129504 -0.642050 15 6 0 -1.549386 0.465548 -1.901887 16 6 0 -2.767447 0.369173 -2.573634 17 6 0 -3.832549 -0.328460 -2.002009 18 6 0 -3.665502 -0.926043 -0.753139 19 6 0 -2.446121 -0.828785 -0.079798 20 1 0 -2.348079 -1.305009 0.891982 21 1 0 -4.487520 -1.471512 -0.294503 22 1 0 -4.783844 -0.406592 -2.523084 23 1 0 -2.883172 0.841214 -3.546954 24 1 0 -0.715615 1.005227 -2.337978 25 1 0 0.552286 -0.974156 -0.192319 26 8 0 0.844298 0.934049 -0.614290 27 1 0 0.560091 1.811819 -0.306436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550411 0.000000 3 N 2.467357 1.464160 0.000000 4 C 3.732862 2.450766 1.459643 0.000000 5 H 4.477118 3.379049 2.092408 1.094425 0.000000 6 H 4.276684 2.805511 2.109692 1.097324 1.765065 7 H 3.923597 2.709651 2.160823 1.107053 1.786359 8 H 2.449674 2.047977 1.017558 2.040371 2.308618 9 C 2.573840 1.542266 2.455884 3.199435 4.149458 10 H 3.521545 2.182508 2.696170 2.934560 3.879176 11 H 2.845437 2.180761 2.714650 3.664561 4.435848 12 H 2.841736 2.192962 3.415152 4.127004 5.137567 13 H 2.146225 1.104948 2.116973 2.541968 3.560661 14 C 1.534990 2.595917 3.860372 4.984960 5.850461 15 C 2.527900 3.800760 4.932275 6.193980 6.987451 16 C 3.824830 4.970799 6.215538 7.399162 8.254092 17 C 4.355801 5.239711 6.618237 7.612379 8.558208 18 C 3.864197 4.446835 5.869920 6.674128 7.667789 19 C 2.587113 3.083235 4.487766 5.305437 6.282656 20 H 2.820098 2.817095 4.166924 4.712736 5.726156 21 H 4.735780 5.097566 6.520679 7.143818 8.170153 22 H 5.443125 6.299200 7.692874 8.656602 9.618337 23 H 4.678436 5.899355 7.069901 8.322510 9.133989 24 H 2.678898 4.055855 4.942101 6.321784 6.994341 25 H 1.100174 2.147604 2.681436 3.802653 4.410203 26 O 1.425737 2.473420 2.836647 4.287924 4.810650 27 H 1.955321 2.578478 2.983359 4.406604 4.970133 6 7 8 9 10 6 H 0.000000 7 H 1.775547 0.000000 8 H 2.941941 2.541201 0.000000 9 C 3.004548 3.642211 3.295443 0.000000 10 H 2.388361 3.392004 3.681146 1.094583 0.000000 11 H 3.466138 4.337663 3.463527 1.095827 1.754731 12 H 3.920691 4.375987 4.165735 1.094821 1.770287 13 H 2.904878 2.332365 2.613086 2.156059 2.510405 14 C 5.381511 5.010106 3.957064 3.096955 4.101793 15 C 6.582934 6.325295 4.930641 4.080615 5.151063 16 C 7.723444 7.437758 6.263581 5.081993 6.098360 17 C 7.869694 7.484892 6.767476 5.302382 6.192612 18 C 6.904621 6.419612 6.101526 4.590639 5.355657 19 C 5.598292 5.088115 4.722100 3.448516 4.244574 20 H 4.972216 4.336484 4.489354 3.285813 3.857551 21 H 7.310117 6.764250 6.810730 5.189797 5.799476 22 H 8.880762 8.495209 7.852419 6.284503 7.132868 23 H 8.650963 8.423740 7.068714 5.952260 6.988334 24 H 6.756257 6.599070 4.829267 4.361113 5.455482 25 H 4.570600 3.816138 2.290086 3.493752 4.313190 26 O 4.812379 4.765184 2.655302 3.129623 4.097444 27 H 4.722048 5.017198 3.082998 2.722646 3.685926 11 12 13 14 15 11 H 0.000000 12 H 1.794193 0.000000 13 H 3.073303 2.489394 0.000000 14 C 3.469645 2.777035 2.809574 0.000000 15 C 4.150304 3.688647 4.182462 1.405149 0.000000 16 C 5.217236 4.448128 5.184370 2.437254 1.394347 17 C 5.676934 4.491403 5.179294 2.822536 2.419361 18 C 5.202937 3.776048 4.152283 2.434897 2.781024 19 C 4.131332 2.841872 2.802402 1.403231 2.408202 20 H 4.182009 2.791056 2.179281 2.167273 3.402718 21 H 5.920774 4.319939 4.611498 3.414349 3.868916 22 H 6.652451 5.405097 6.193259 3.909999 3.407086 23 H 5.943782 5.342366 6.203286 3.417417 2.150896 24 H 4.181451 4.179678 4.654788 2.142062 1.084713 25 H 3.835578 3.813958 2.422192 2.144845 3.067962 26 O 2.867925 3.555343 3.378604 2.454163 2.758101 27 H 2.179502 3.155251 3.601401 2.756096 2.967794 16 17 18 19 20 16 C 0.000000 17 C 1.395668 0.000000 18 C 2.407964 1.394520 0.000000 19 C 2.785241 2.422272 1.396330 0.000000 20 H 3.871595 3.395951 2.141412 1.086628 0.000000 21 H 3.397236 2.156648 1.087932 2.150931 2.452076 22 H 2.161071 1.087467 2.157133 3.407762 4.289846 23 H 1.087919 2.157848 3.397152 3.873122 4.959511 24 H 2.161044 3.406886 3.865663 3.384911 4.293574 25 H 4.300676 4.787346 4.255181 3.004036 3.114047 26 O 4.147627 5.039107 4.880320 3.770957 4.180133 27 H 4.277139 5.172142 5.054807 4.007676 4.428124 21 22 23 24 25 21 H 0.000000 22 H 2.487656 0.000000 23 H 4.301287 2.493569 0.000000 24 H 4.953513 4.310219 2.487333 0.000000 25 H 5.065318 5.850545 5.133372 3.182669 0.000000 26 O 5.858094 6.092356 4.743750 2.325832 1.976000 27 H 6.021527 6.196170 4.826913 2.530845 2.788322 26 27 26 O 0.000000 27 H 0.972639 0.000000 Stoichiometry C10H15NO Framework group C1[X(C10H15NO)] Deg. of freedom 75 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 0.534789 0.654721 -0.494108 2 6 0 1.622604 -0.308547 0.046768 3 7 0 2.952063 0.245887 -0.215728 4 6 0 3.986095 -0.765211 -0.413252 5 1 0 4.906298 -0.277569 -0.749702 6 1 0 4.212560 -1.270609 0.534063 7 1 0 3.715247 -1.548036 -1.147687 8 1 0 2.917245 0.861506 -1.025188 9 6 0 1.470232 -0.589735 1.555509 10 1 0 2.253975 -1.271329 1.900888 11 1 0 1.588368 0.336042 2.129807 12 1 0 0.501913 -1.048411 1.780474 13 1 0 1.494940 -1.264755 -0.492008 14 6 0 -0.907220 0.176220 -0.275383 15 6 0 -1.894268 1.132471 0.017469 16 6 0 -3.229627 0.763105 0.174279 17 6 0 -3.610437 -0.572708 0.038353 18 6 0 -2.641896 -1.532340 -0.254426 19 6 0 -1.304421 -1.162822 -0.410486 20 1 0 -0.573790 -1.934364 -0.637779 21 1 0 -2.923790 -2.577653 -0.361454 22 1 0 -4.650992 -0.864690 0.159089 23 1 0 -3.973967 1.522750 0.403335 24 1 0 -1.588468 2.168042 0.120820 25 1 0 0.697802 0.748193 -1.578115 26 8 0 0.724947 1.994412 -0.044890 27 1 0 0.803533 1.973455 0.924342 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0821367 0.5037096 0.4470599 Standard basis: 6-31G(d) (6D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 396 primitive gaussians, 210 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 700.6298825420 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 210 RedAO= T EigKep= 4.56D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "/scratch/webmo-13362/379058/Gau-26602.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999854 -0.015730 0.003313 0.005817 Ang= -1.96 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. Keep R1 ints in memory in canonical form, NReq=250284922. 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) = -520.047224751 A.U. after 13 cycles NFock= 13 Conv=0.56D-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 0.000346318 -0.003220787 -0.000801964 2 6 -0.002364930 0.005030586 -0.000005116 3 7 0.001942682 -0.001671151 0.000373857 4 6 -0.000398153 0.001178440 -0.000604571 5 1 0.000116066 -0.000034563 0.000271910 6 1 0.000052245 -0.000269453 -0.000668706 7 1 0.000657788 -0.000218337 0.000169268 8 1 -0.000676511 0.000353311 -0.000220959 9 6 0.000835715 -0.003210899 0.000358721 10 1 0.000354568 -0.000478485 0.000239024 11 1 -0.001109635 0.000760766 -0.000933329 12 1 0.000814902 0.001345025 -0.000271512 13 1 -0.000965195 -0.000556414 -0.000649582 14 6 0.000237626 0.002278444 -0.003891947 15 6 0.000495512 -0.000598443 0.003415231 16 6 -0.000576044 0.000357534 -0.000634713 17 6 -0.000265802 0.000291875 -0.000662969 18 6 -0.000086114 -0.000565686 0.001025807 19 6 0.001323707 -0.000346092 0.000382783 20 1 0.000562186 -0.000281548 -0.000144388 21 1 0.000404168 0.000300035 -0.000281974 22 1 0.000469527 0.000129635 0.000102770 23 1 -0.000020294 -0.000308202 0.000410212 24 1 -0.000530321 -0.000467094 -0.000934455 25 1 -0.001789281 -0.001460305 0.001210866 26 8 -0.000357148 0.002893917 0.003300855 27 1 0.000526419 -0.001232109 -0.000555119 ------------------------------------------------------------------- Cartesian Forces: Max 0.005030586 RMS 0.001311395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004833836 RMS 0.000975850 Search for a local minimum. Step number 6 out of a maximum of 146 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 5 6 DE= -9.03D-04 DEPred=-6.89D-04 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 9.18D-01 DXNew= 2.5079D+00 2.7540D+00 Trust test= 1.31D+00 RLast= 9.18D-01 DXMaxT set to 2.51D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00069 0.00275 0.00558 0.00643 0.01069 Eigenvalues --- 0.01150 0.01846 0.02761 0.02793 0.02827 Eigenvalues --- 0.02844 0.02861 0.02863 0.02870 0.02871 Eigenvalues --- 0.02876 0.03978 0.04133 0.04963 0.05403 Eigenvalues --- 0.05540 0.05741 0.06199 0.07086 0.07641 Eigenvalues --- 0.08530 0.11438 0.15520 0.15897 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16045 0.16106 0.16199 0.16245 0.17148 Eigenvalues --- 0.19451 0.20106 0.21684 0.22002 0.22057 Eigenvalues --- 0.23401 0.23796 0.27463 0.27889 0.29225 Eigenvalues --- 0.30987 0.31759 0.32131 0.32191 0.32220 Eigenvalues --- 0.32228 0.32248 0.32408 0.32714 0.33199 Eigenvalues --- 0.33263 0.33410 0.33640 0.34753 0.38427 Eigenvalues --- 0.39032 0.44217 0.44560 0.50399 0.50669 Eigenvalues --- 0.55952 0.56570 0.57142 0.58485 0.59745 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.83453789D-04. EnCoef did 100 forward-backward iterations DidBck=T Rises=F En-DIIS coefs: 0.74343 0.00093 0.00368 0.25196 Iteration 1 RMS(Cart)= 0.15818126 RMS(Int)= 0.02893542 Iteration 2 RMS(Cart)= 0.05635150 RMS(Int)= 0.00182204 Iteration 3 RMS(Cart)= 0.00191613 RMS(Int)= 0.00010735 Iteration 4 RMS(Cart)= 0.00000396 RMS(Int)= 0.00010728 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92985 -0.00168 0.00013 -0.00886 -0.00873 2.92113 R2 2.90071 -0.00134 -0.00190 0.00139 -0.00052 2.90020 R3 2.07903 0.00013 0.00047 0.00212 0.00259 2.08162 R4 2.69425 0.00001 0.00006 0.00012 0.00018 2.69443 R5 2.76686 0.00132 0.00154 -0.00211 -0.00057 2.76629 R6 2.91446 -0.00191 -0.00529 0.00767 0.00238 2.91684 R7 2.08805 0.00066 0.00208 0.00097 0.00305 2.09109 R8 2.75833 -0.00098 -0.00092 -0.00261 -0.00353 2.75480 R9 1.92291 -0.00046 0.00045 -0.00363 -0.00318 1.91972 R10 2.06816 0.00018 0.00028 0.00239 0.00267 2.07084 R11 2.07364 -0.00063 -0.00171 0.00321 0.00150 2.07514 R12 2.09203 -0.00004 0.00069 -0.00093 -0.00024 2.09178 R13 2.06846 0.00020 -0.00036 0.00453 0.00417 2.07263 R14 2.07081 0.00047 -0.00054 0.00679 0.00625 2.07706 R15 2.06891 -0.00075 -0.00023 -0.00256 -0.00279 2.06613 R16 2.65535 -0.00218 -0.00113 -0.00697 -0.00810 2.64725 R17 2.65172 -0.00113 0.00004 -0.00751 -0.00746 2.64426 R18 2.63493 0.00053 0.00062 -0.00311 -0.00249 2.63245 R19 2.04981 -0.00027 0.00051 0.00122 0.00173 2.05154 R20 2.63743 -0.00030 -0.00030 -0.00140 -0.00170 2.63573 R21 2.05587 -0.00050 -0.00073 0.00315 0.00242 2.05829 R22 2.63526 0.00045 0.00056 -0.00293 -0.00237 2.63289 R23 2.05502 -0.00047 -0.00063 0.00329 0.00267 2.05768 R24 2.63868 -0.00045 -0.00021 -0.00291 -0.00311 2.63557 R25 2.05589 -0.00057 -0.00075 0.00291 0.00216 2.05805 R26 2.05343 0.00005 -0.00101 0.00742 0.00641 2.05984 R27 1.83802 -0.00143 -0.00149 -0.00320 -0.00469 1.83333 A1 1.99955 0.00080 0.00522 -0.01856 -0.01333 1.98623 A2 1.86770 0.00025 -0.00077 0.00168 0.00099 1.86869 A3 1.96092 -0.00382 -0.00538 -0.02123 -0.02653 1.93439 A4 1.88187 -0.00113 -0.00514 0.00398 -0.00142 1.88044 A5 1.95338 0.00228 -0.00262 0.02413 0.02114 1.97452 A6 1.78324 0.00172 0.00925 0.01404 0.02318 1.80642 A7 1.91694 -0.00232 -0.00805 -0.00232 -0.01037 1.90656 A8 1.96626 0.00171 -0.00233 0.02710 0.02475 1.99101 A9 1.86136 -0.00018 0.00140 -0.01100 -0.00965 1.85171 A10 1.91148 0.00048 0.00499 -0.01237 -0.00724 1.90424 A11 1.92324 0.00099 0.00095 0.00288 0.00383 1.92706 A12 1.88369 -0.00064 0.00304 -0.00429 -0.00119 1.88250 A13 1.98799 0.00183 0.00328 0.00600 0.00889 1.99688 A14 1.91840 -0.00077 -0.00671 0.02450 0.01722 1.93562 A15 1.91312 -0.00008 -0.00533 0.02882 0.02301 1.93612 A16 1.90561 0.00023 -0.00117 0.00475 0.00357 1.90919 A17 1.92668 -0.00054 -0.00049 -0.00214 -0.00261 1.92407 A18 1.98918 0.00055 0.00293 -0.00527 -0.00234 1.98684 A19 1.87244 0.00007 -0.00048 0.00039 -0.00009 1.87235 A20 1.89319 -0.00048 -0.00230 -0.00194 -0.00425 1.88894 A21 1.87290 0.00015 0.00131 0.00447 0.00579 1.87869 A22 1.92993 -0.00103 0.00491 -0.02074 -0.01573 1.91420 A23 1.92624 0.00094 -0.00333 0.02541 0.02205 1.94829 A24 1.94419 0.00114 -0.00113 0.01823 0.01704 1.96123 A25 1.85825 0.00030 0.00731 -0.02147 -0.01402 1.84423 A26 1.88344 0.00016 -0.00256 0.00835 0.00585 1.88929 A27 1.91941 -0.00159 -0.00501 -0.01216 -0.01735 1.90206 A28 2.06855 0.00403 0.00048 0.03025 0.03073 2.09928 A29 2.15276 -0.00483 0.00003 -0.03513 -0.03510 2.11766 A30 2.06080 0.00080 -0.00054 0.00482 0.00429 2.06510 A31 2.11285 -0.00030 0.00060 -0.00452 -0.00390 2.10895 A32 2.06182 0.00112 0.00511 -0.00095 0.00416 2.06598 A33 2.10851 -0.00082 -0.00574 0.00544 -0.00029 2.10823 A34 2.09890 -0.00003 -0.00018 0.00138 0.00120 2.10010 A35 2.08742 0.00012 -0.00003 0.00190 0.00187 2.08929 A36 2.09686 -0.00009 0.00021 -0.00328 -0.00307 2.09379 A37 2.08240 -0.00017 -0.00027 0.00108 0.00080 2.08320 A38 2.10279 -0.00008 -0.00040 -0.00051 -0.00092 2.10187 A39 2.09800 0.00025 0.00067 -0.00056 0.00010 2.09810 A40 2.10205 -0.00043 -0.00014 -0.00379 -0.00392 2.09813 A41 2.09657 0.00017 -0.00010 0.00073 0.00062 2.09719 A42 2.08456 0.00026 0.00023 0.00307 0.00330 2.08786 A43 2.10936 0.00013 0.00047 0.00102 0.00150 2.11085 A44 2.10292 -0.00051 -0.00084 -0.00127 -0.00212 2.10081 A45 2.07091 0.00038 0.00037 0.00025 0.00062 2.07152 A46 1.88021 0.00029 -0.00203 0.01421 0.01219 1.89240 D1 3.14130 -0.00053 -0.06464 0.23181 0.16710 -2.97478 D2 -1.00603 -0.00039 -0.06552 0.23298 0.16729 -0.83874 D3 1.05743 -0.00033 -0.06224 0.23603 0.17361 1.23105 D4 1.05635 0.00023 -0.06080 0.23695 0.17623 1.23258 D5 -3.09098 0.00036 -0.06168 0.23812 0.17642 -2.91456 D6 -1.02751 0.00042 -0.05839 0.24117 0.18274 -0.84477 D7 -0.88724 -0.00008 -0.06867 0.22973 0.16126 -0.72597 D8 1.24862 0.00005 -0.06955 0.23090 0.16145 1.41007 D9 -2.97110 0.00011 -0.06627 0.23396 0.16777 -2.80333 D10 2.50896 -0.00125 0.04795 -0.32584 -0.27799 2.23096 D11 -0.68328 -0.00132 0.04745 -0.32692 -0.27958 -0.96286 D12 -1.69723 -0.00122 0.04655 -0.33245 -0.28590 -1.98312 D13 1.39372 -0.00130 0.04605 -0.33353 -0.28748 1.10624 D14 0.25056 0.00135 0.05335 -0.30133 -0.24786 0.00270 D15 -2.94168 0.00127 0.05285 -0.30240 -0.24944 3.09206 D16 -0.92025 -0.00006 -0.16751 0.52378 0.35631 -0.56394 D17 1.35816 -0.00029 -0.16721 0.50053 0.33298 1.69114 D18 -2.91602 0.00032 -0.16930 0.52310 0.35409 -2.56193 D19 -2.61325 0.00032 -0.08194 0.24670 0.16475 -2.44850 D20 -0.45877 0.00095 -0.09164 0.30778 0.21624 -0.24253 D21 1.50191 -0.00060 -0.07692 0.22253 0.14552 1.64743 D22 -2.62680 0.00003 -0.08662 0.28361 0.19701 -2.42978 D23 -0.56767 -0.00071 -0.08444 0.23361 0.14910 -0.41857 D24 1.58681 -0.00008 -0.09414 0.29469 0.20059 1.78741 D25 -3.14100 0.00066 -0.03284 0.14554 0.11273 -3.02826 D26 -1.08952 0.00098 -0.02281 0.12202 0.09914 -0.99038 D27 1.04788 0.00039 -0.03214 0.13687 0.10480 1.15268 D28 -1.00208 -0.00079 -0.04119 0.15226 0.11113 -0.89095 D29 1.04940 -0.00047 -0.03116 0.12874 0.09753 1.14693 D30 -3.09638 -0.00106 -0.04049 0.14359 0.10319 -2.99319 D31 1.09187 0.00030 -0.03514 0.14604 0.11088 1.20275 D32 -3.13983 0.00062 -0.02511 0.12252 0.09728 -3.04255 D33 -1.00243 0.00003 -0.03444 0.13737 0.10295 -0.89949 D34 2.99458 0.00041 0.00331 0.04888 0.05230 3.04688 D35 -1.23428 0.00031 0.00175 0.05096 0.05281 -1.18147 D36 0.87479 0.00048 0.00516 0.05149 0.05675 0.93155 D37 0.83724 0.00015 0.01376 -0.00973 0.00394 0.84117 D38 2.89156 0.00005 0.01220 -0.00765 0.00444 2.89600 D39 -1.28255 0.00023 0.01561 -0.00712 0.00838 -1.27417 D40 3.09745 -0.00001 0.00360 0.00038 0.00397 3.10142 D41 -0.04657 0.00020 0.00818 -0.01051 -0.00240 -0.04897 D42 0.00380 0.00024 0.00406 0.00264 0.00670 0.01050 D43 -3.14022 0.00044 0.00864 -0.00826 0.00033 -3.13988 D44 -3.09409 -0.00021 -0.00386 -0.00065 -0.00456 -3.09865 D45 0.04921 -0.00032 -0.00492 -0.00536 -0.01032 0.03889 D46 -0.00293 -0.00020 -0.00433 -0.00102 -0.00537 -0.00830 D47 3.14037 -0.00030 -0.00539 -0.00573 -0.01112 3.12925 D48 -0.00286 -0.00010 -0.00077 -0.00310 -0.00386 -0.00672 D49 3.13883 0.00002 0.00077 -0.00325 -0.00245 3.13638 D50 3.14122 -0.00031 -0.00538 0.00810 0.00265 -3.13931 D51 -0.00027 -0.00019 -0.00384 0.00795 0.00406 0.00379 D52 0.00094 -0.00008 -0.00233 0.00186 -0.00047 0.00047 D53 -3.14071 0.00005 -0.00081 0.00605 0.00524 -3.13547 D54 -3.14076 -0.00021 -0.00389 0.00202 -0.00188 3.14055 D55 0.00078 -0.00007 -0.00236 0.00621 0.00384 0.00461 D56 -0.00008 0.00012 0.00206 -0.00025 0.00181 0.00173 D57 3.13965 0.00013 0.00214 0.00358 0.00571 -3.13783 D58 3.14157 -0.00001 0.00053 -0.00443 -0.00389 3.13768 D59 -0.00188 0.00000 0.00062 -0.00060 0.00000 -0.00188 D60 0.00112 0.00002 0.00133 -0.00016 0.00116 0.00228 D61 3.14103 0.00012 0.00237 0.00447 0.00682 -3.13534 D62 -3.13863 0.00001 0.00125 -0.00396 -0.00271 -3.14134 D63 0.00129 0.00011 0.00229 0.00067 0.00295 0.00424 Item Value Threshold Converged? Maximum Force 0.004834 0.000450 NO RMS Force 0.000976 0.000300 NO Maximum Displacement 0.838626 0.001800 NO RMS Displacement 0.194954 0.001200 NO Predicted change in Energy=-7.094319D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004033 -0.207969 0.062343 2 6 0 -0.061180 0.136391 1.568207 3 7 0 1.300597 0.319245 2.073191 4 6 0 1.529869 -0.234580 3.402033 5 1 0 2.591212 -0.139382 3.657673 6 1 0 0.961638 0.330883 4.152518 7 1 0 1.244804 -1.299854 3.498003 8 1 0 1.983740 -0.034527 1.409745 9 6 0 -0.894430 1.393807 1.895425 10 1 0 -0.792343 1.637774 2.959851 11 1 0 -0.527118 2.275892 1.352192 12 1 0 -1.956801 1.257783 1.675717 13 1 0 -0.543267 -0.728296 2.062559 14 6 0 -1.374382 -0.194565 -0.628541 15 6 0 -1.569288 0.553950 -1.796511 16 6 0 -2.794323 0.536739 -2.459480 17 6 0 -3.848045 -0.236275 -1.972140 18 6 0 -3.663761 -0.990732 -0.815410 19 6 0 -2.437219 -0.969901 -0.151857 20 1 0 -2.318504 -1.574197 0.747519 21 1 0 -4.476561 -1.601718 -0.425364 22 1 0 -4.804506 -0.255400 -2.492212 23 1 0 -2.927214 1.129570 -3.363496 24 1 0 -0.744716 1.154521 -2.167972 25 1 0 0.403857 -1.227827 -0.020839 26 8 0 0.967497 0.594531 -0.604827 27 1 0 1.003873 1.459443 -0.166867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545793 0.000000 3 N 2.454287 1.463858 0.000000 4 C 3.675200 2.456008 1.457776 0.000000 5 H 4.434681 3.387787 2.094423 1.095839 0.000000 6 H 4.237029 2.786152 2.106805 1.098118 1.766786 7 H 3.815175 2.737244 2.157472 1.106924 1.784658 8 H 2.407657 2.058160 1.015875 2.053104 2.330922 9 C 2.592042 1.543526 2.450393 3.286144 4.195937 10 H 3.524735 2.173804 2.627752 3.015611 3.885059 11 H 2.847261 2.200278 2.772876 3.838686 4.568672 12 H 2.926552 2.205098 3.413133 4.167035 5.154089 13 H 2.135973 1.106560 2.120681 2.517109 3.565973 14 C 1.534717 2.580646 3.836518 4.968078 5.839572 15 C 2.546740 3.710805 4.823476 6.103394 6.894823 16 C 3.834044 4.883913 6.112346 7.324677 8.178060 17 C 4.349293 5.197430 6.571287 7.602874 8.553841 18 C 3.844057 4.464373 5.891087 6.732932 7.736792 19 C 2.558675 3.134974 4.536960 5.376674 6.362971 20 H 2.773594 2.948754 4.294231 4.863228 5.884980 21 H 4.709979 5.146935 6.580915 7.252258 8.292348 22 H 5.438064 6.256168 7.644959 8.652564 9.619313 23 H 4.697911 5.789840 6.934593 8.215770 9.019981 24 H 2.716486 3.932282 4.782097 6.174811 6.836719 25 H 1.101546 2.145325 2.753641 3.737713 4.415958 26 O 1.425830 2.447478 2.712659 4.130208 4.619955 27 H 1.961804 2.428022 2.530999 3.985403 4.438805 6 7 8 9 10 6 H 0.000000 7 H 1.779853 0.000000 8 H 2.949750 2.551059 0.000000 9 C 3.109544 3.794784 3.249597 0.000000 10 H 2.491359 3.615140 3.592501 1.096789 0.000000 11 H 3.720386 4.531023 3.412587 1.099133 1.749887 12 H 3.938397 4.484697 4.155559 1.093347 1.774642 13 H 2.784695 2.363128 2.700601 2.157445 2.542727 14 C 5.347112 5.011004 3.931565 3.020543 4.070970 15 C 6.468871 6.275953 4.821866 3.845931 4.939767 16 C 7.607110 7.428271 6.174716 4.827976 5.881271 17 C 7.808082 7.549223 6.744446 5.132160 6.097041 18 C 6.915294 6.541796 6.144909 4.550148 5.422793 19 C 5.636658 5.194963 4.781046 3.486930 4.380447 20 H 5.097320 4.509721 4.617188 3.486362 4.188119 21 H 7.366544 6.943915 6.896318 5.214489 5.960491 22 H 8.817288 8.577161 7.832900 6.104091 7.028979 23 H 8.500090 8.389755 6.946683 5.644313 6.693329 24 H 6.598379 6.487327 4.653854 4.073188 5.150764 25 H 4.489722 3.618650 2.442655 3.497224 4.304309 26 O 4.764649 4.527561 2.342427 3.218209 4.110027 27 H 4.464584 4.593804 2.382811 2.803731 3.610341 11 12 13 14 15 11 H 0.000000 12 H 1.784715 0.000000 13 H 3.087074 2.468245 0.000000 14 C 3.277853 2.785342 2.866642 0.000000 15 C 3.737049 3.563975 4.193960 1.400864 0.000000 16 C 4.763792 4.280327 5.207341 2.429686 1.393030 17 C 5.328295 4.372170 5.238553 2.815316 2.418271 18 C 5.020743 3.765003 4.253123 2.431061 2.781262 19 C 4.055345 2.921199 2.923878 1.399284 2.404229 20 H 4.289275 3.002081 2.365659 2.165246 3.400357 21 H 5.813232 4.352066 4.735339 3.412459 3.870296 22 H 6.283544 5.269798 6.255216 3.904193 3.406711 23 H 5.414077 5.133401 6.211034 3.412418 2.151916 24 H 3.700862 4.031595 4.634973 2.141579 1.085627 25 H 3.876593 3.824822 2.342461 2.144543 3.197036 26 O 2.981740 3.767267 3.338746 2.471362 2.803040 27 H 2.306092 3.493047 3.485712 2.933425 3.177549 16 17 18 19 20 16 C 0.000000 17 C 1.394769 0.000000 18 C 2.406669 1.393266 0.000000 19 C 2.778959 2.417037 1.394683 0.000000 20 H 3.868759 3.395008 2.143104 1.090020 0.000000 21 H 3.397139 2.156845 1.089075 2.152421 2.456344 22 H 2.160878 1.088879 2.157238 3.404676 4.291304 23 H 1.089198 2.156231 3.395721 3.868139 4.957956 24 H 2.160444 3.406363 3.866827 3.382670 4.292179 25 H 4.391926 4.782198 4.151273 2.855767 2.849841 26 O 4.194563 5.074369 4.899586 3.774218 4.162934 27 H 4.531418 5.447530 5.311381 4.212251 4.590998 21 22 23 24 25 21 H 0.000000 22 H 2.488368 0.000000 23 H 4.300352 2.490282 0.000000 24 H 4.955825 4.309861 2.488613 0.000000 25 H 4.911407 5.846395 5.275102 3.406608 0.000000 26 O 5.873115 6.131934 4.802634 2.385096 1.994923 27 H 6.282730 6.487309 5.077470 2.674876 2.757311 26 27 26 O 0.000000 27 H 0.970158 0.000000 Stoichiometry C10H15NO Framework group C1[X(C10H15NO)] Deg. of freedom 75 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 0.560033 0.558300 -0.599399 2 6 0 1.592296 -0.361788 0.091506 3 7 0 2.927944 0.220491 -0.049480 4 6 0 3.982992 -0.749471 -0.316231 5 1 0 4.924663 -0.220778 -0.502249 6 1 0 4.137838 -1.392991 0.559993 7 1 0 3.777795 -1.406637 -1.183010 8 1 0 2.929481 0.959348 -0.746682 9 6 0 1.307423 -0.616305 1.587012 10 1 0 2.138760 -1.177245 2.031050 11 1 0 1.247362 0.323581 2.153668 12 1 0 0.387454 -1.185793 1.744330 13 1 0 1.537494 -1.333734 -0.434604 14 6 0 -0.898773 0.172568 -0.319308 15 6 0 -1.804475 1.130914 0.153659 16 6 0 -3.142116 0.805404 0.366482 17 6 0 -3.603682 -0.484113 0.102883 18 6 0 -2.713785 -1.443817 -0.374864 19 6 0 -1.374427 -1.116354 -0.584694 20 1 0 -0.701188 -1.884795 -0.964681 21 1 0 -3.060909 -2.453769 -0.588373 22 1 0 -4.650139 -0.738811 0.263239 23 1 0 -3.829447 1.563653 0.739293 24 1 0 -1.436658 2.131625 0.358288 25 1 0 0.727096 0.473777 -1.684917 26 8 0 0.839384 1.929384 -0.325388 27 1 0 1.226807 1.992036 0.561846 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1020923 0.5051155 0.4560251 Standard basis: 6-31G(d) (6D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 396 primitive gaussians, 210 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 702.4550187713 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 210 RedAO= T EigKep= 4.53D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "/scratch/webmo-13362/379058/Gau-26602.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 -0.000456 0.003523 0.010609 Ang= -1.28 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. Keep R1 ints in memory in canonical form, NReq=250284922. 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) = -520.047353318 A.U. after 13 cycles NFock= 13 Conv=0.71D-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 -0.001624795 -0.002811117 -0.000760768 2 6 -0.005143873 0.002290311 0.003062518 3 7 0.003768630 -0.000539882 0.002082924 4 6 0.000842544 0.001119428 -0.000215042 5 1 -0.000556993 0.000141441 -0.000075761 6 1 0.000070788 -0.000740892 -0.000846324 7 1 0.000263782 0.000482834 0.000438529 8 1 -0.001253179 -0.002426816 -0.000022949 9 6 0.002289850 0.000698263 0.001868433 10 1 -0.000362722 -0.001620681 -0.000418204 11 1 -0.000806036 -0.001962853 -0.001438254 12 1 0.000078537 0.000030391 -0.000961189 13 1 0.000192560 0.001490659 -0.000231648 14 6 0.004875764 0.001937961 -0.003584360 15 6 0.002928727 0.001572833 0.003318116 16 6 -0.002037176 0.001385071 -0.002535315 17 6 -0.001889539 0.000565563 -0.002290690 18 6 -0.001231545 -0.001597434 0.001888429 19 6 -0.000416305 -0.003238189 0.003380781 20 1 0.000811584 0.000734272 -0.001193091 21 1 0.001046161 0.000759382 -0.000422436 22 1 0.001261845 0.000217744 0.000590406 23 1 0.000325405 -0.000730849 0.001075358 24 1 -0.000352461 -0.001102814 -0.000804507 25 1 -0.001670208 0.000369201 0.000600023 26 8 0.000002762 0.002192550 -0.002618996 27 1 -0.001414107 0.000783624 0.000114015 ------------------------------------------------------------------- Cartesian Forces: Max 0.005143873 RMS 0.001743403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004502462 RMS 0.001168811 Search for a local minimum. Step number 7 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.29D-04 DEPred=-7.09D-04 R= 1.81D-01 Trust test= 1.81D-01 RLast= 1.18D+00 DXMaxT set to 2.51D+00 ITU= 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00175 0.00284 0.00603 0.00667 0.01033 Eigenvalues --- 0.01156 0.01857 0.02560 0.02759 0.02823 Eigenvalues --- 0.02845 0.02857 0.02863 0.02868 0.02872 Eigenvalues --- 0.02876 0.03877 0.04191 0.04933 0.05243 Eigenvalues --- 0.05395 0.05628 0.06294 0.07111 0.07638 Eigenvalues --- 0.08384 0.11691 0.14904 0.15919 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16042 0.16090 0.16153 0.16273 0.17189 Eigenvalues --- 0.19448 0.19689 0.21053 0.22004 0.22060 Eigenvalues --- 0.23152 0.23586 0.25605 0.28384 0.29140 Eigenvalues --- 0.30666 0.31767 0.32132 0.32189 0.32220 Eigenvalues --- 0.32226 0.32246 0.32434 0.32709 0.33197 Eigenvalues --- 0.33262 0.33384 0.33550 0.34459 0.38414 Eigenvalues --- 0.38634 0.44205 0.44602 0.50341 0.50405 Eigenvalues --- 0.55888 0.56549 0.57067 0.58849 0.59736 RFO step: Lambda=-1.31887238D-03 EMin= 1.74977045D-03 Quartic linear search produced a step of -0.40840. Iteration 1 RMS(Cart)= 0.08824014 RMS(Int)= 0.00358706 Iteration 2 RMS(Cart)= 0.00508979 RMS(Int)= 0.00005686 Iteration 3 RMS(Cart)= 0.00002151 RMS(Int)= 0.00005578 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92113 0.00298 0.00356 0.00226 0.00582 2.92695 R2 2.90020 -0.00450 0.00021 -0.00796 -0.00775 2.89245 R3 2.08162 -0.00100 -0.00106 0.00104 -0.00002 2.08160 R4 2.69443 0.00188 -0.00007 0.00285 0.00278 2.69720 R5 2.76629 0.00312 0.00023 0.00484 0.00507 2.77136 R6 2.91684 -0.00317 -0.00097 -0.00992 -0.01090 2.90594 R7 2.09109 -0.00135 -0.00124 0.00159 0.00034 2.09144 R8 2.75480 -0.00091 0.00144 -0.00402 -0.00258 2.75221 R9 1.91972 0.00001 0.00130 -0.00126 0.00004 1.91976 R10 2.07084 -0.00055 -0.00109 0.00143 0.00034 2.07117 R11 2.07514 -0.00099 -0.00061 -0.00183 -0.00244 2.07270 R12 2.09178 -0.00049 0.00010 0.00010 0.00020 2.09198 R13 2.07263 -0.00080 -0.00170 0.00116 -0.00054 2.07209 R14 2.07706 -0.00113 -0.00255 0.00121 -0.00134 2.07572 R15 2.06613 0.00011 0.00114 -0.00029 0.00085 2.06698 R16 2.64725 -0.00108 0.00331 -0.00674 -0.00343 2.64382 R17 2.64426 0.00156 0.00305 -0.00293 0.00012 2.64438 R18 2.63245 0.00232 0.00102 0.00077 0.00179 2.63424 R19 2.05154 -0.00060 -0.00071 0.00167 0.00096 2.05250 R20 2.63573 0.00083 0.00069 -0.00082 -0.00013 2.63560 R21 2.05829 -0.00133 -0.00099 -0.00034 -0.00133 2.05696 R22 2.63289 0.00261 0.00097 0.00106 0.00202 2.63492 R23 2.05768 -0.00140 -0.00109 -0.00015 -0.00124 2.05644 R24 2.63557 0.00069 0.00127 -0.00158 -0.00031 2.63525 R25 2.05805 -0.00136 -0.00088 -0.00051 -0.00139 2.05666 R26 2.05984 -0.00130 -0.00262 0.00137 -0.00124 2.05860 R27 1.83333 0.00069 0.00191 -0.00411 -0.00220 1.83114 A1 1.98623 0.00180 0.00544 -0.00058 0.00475 1.99098 A2 1.86869 -0.00059 -0.00040 0.00354 0.00311 1.87180 A3 1.93439 0.00054 0.01083 -0.02018 -0.00946 1.92494 A4 1.88044 -0.00050 0.00058 -0.00616 -0.00543 1.87502 A5 1.97452 -0.00303 -0.00863 -0.00625 -0.01477 1.95975 A6 1.80642 0.00187 -0.00947 0.03427 0.02488 1.83130 A7 1.90656 -0.00132 0.00424 -0.01531 -0.01106 1.89551 A8 1.99101 -0.00163 -0.01011 0.00311 -0.00698 1.98403 A9 1.85171 0.00161 0.00394 0.00782 0.01177 1.86348 A10 1.90424 0.00249 0.00296 0.00810 0.01099 1.91523 A11 1.92706 -0.00068 -0.00156 -0.00392 -0.00544 1.92163 A12 1.88250 -0.00053 0.00048 0.00008 0.00057 1.88307 A13 1.99688 0.00294 -0.00363 0.01282 0.00936 2.00624 A14 1.93562 -0.00194 -0.00703 -0.00548 -0.01226 1.92336 A15 1.93612 -0.00047 -0.00940 0.00476 -0.00441 1.93171 A16 1.90919 -0.00005 -0.00146 0.00092 -0.00054 1.90865 A17 1.92407 -0.00041 0.00107 -0.00234 -0.00128 1.92279 A18 1.98684 0.00078 0.00096 0.00226 0.00322 1.99006 A19 1.87235 0.00018 0.00004 -0.00018 -0.00014 1.87221 A20 1.88894 -0.00017 0.00174 -0.00497 -0.00323 1.88570 A21 1.87869 -0.00036 -0.00236 0.00415 0.00179 1.88048 A22 1.91420 -0.00075 0.00642 -0.00270 0.00368 1.91788 A23 1.94829 -0.00138 -0.00901 0.00467 -0.00434 1.94395 A24 1.96123 -0.00026 -0.00696 0.00432 -0.00263 1.95860 A25 1.84423 0.00197 0.00573 0.01075 0.01641 1.86064 A26 1.88929 0.00060 -0.00239 0.00104 -0.00137 1.88792 A27 1.90206 0.00002 0.00709 -0.01782 -0.01070 1.89136 A28 2.09928 0.00109 -0.01255 0.01871 0.00615 2.10543 A29 2.11766 -0.00265 0.01433 -0.02210 -0.00779 2.10988 A30 2.06510 0.00157 -0.00175 0.00383 0.00207 2.06716 A31 2.10895 -0.00053 0.00159 -0.00228 -0.00069 2.10826 A32 2.06598 0.00074 -0.00170 0.01017 0.00845 2.07442 A33 2.10823 -0.00021 0.00012 -0.00782 -0.00772 2.10050 A34 2.10010 -0.00019 -0.00049 0.00011 -0.00038 2.09972 A35 2.08929 -0.00007 -0.00076 0.00086 0.00010 2.08939 A36 2.09379 0.00025 0.00125 -0.00097 0.00028 2.09407 A37 2.08320 0.00014 -0.00033 0.00071 0.00038 2.08358 A38 2.10187 -0.00027 0.00037 -0.00174 -0.00136 2.10051 A39 2.09810 0.00013 -0.00004 0.00101 0.00097 2.09907 A40 2.09813 -0.00018 0.00160 -0.00243 -0.00083 2.09730 A41 2.09719 0.00015 -0.00025 0.00020 -0.00005 2.09714 A42 2.08786 0.00002 -0.00135 0.00222 0.00088 2.08874 A43 2.11085 -0.00081 -0.00061 0.00001 -0.00059 2.11026 A44 2.10081 -0.00051 0.00086 -0.00301 -0.00215 2.09866 A45 2.07152 0.00132 -0.00025 0.00299 0.00274 2.07426 A46 1.89240 -0.00154 -0.00498 0.00035 -0.00463 1.88777 D1 -2.97478 -0.00058 -0.06825 -0.01905 -0.08730 -3.06208 D2 -0.83874 0.00053 -0.06832 -0.01786 -0.08610 -0.92484 D3 1.23105 0.00002 -0.07090 -0.01078 -0.08159 1.14946 D4 1.23258 -0.00063 -0.07197 -0.01343 -0.08547 1.14711 D5 -2.91456 0.00048 -0.07205 -0.01224 -0.08428 -2.99883 D6 -0.84477 -0.00003 -0.07463 -0.00516 -0.07977 -0.92454 D7 -0.72597 -0.00277 -0.06586 -0.04579 -0.11175 -0.83772 D8 1.41007 -0.00166 -0.06594 -0.04459 -0.11055 1.29952 D9 -2.80333 -0.00217 -0.06852 -0.03751 -0.10604 -2.90937 D10 2.23096 -0.00066 0.11353 -0.13683 -0.02324 2.20773 D11 -0.96286 -0.00034 0.11418 -0.12661 -0.01238 -0.97524 D12 -1.98312 -0.00065 0.11676 -0.13693 -0.02017 -2.00329 D13 1.10624 -0.00032 0.11741 -0.12671 -0.00931 1.09693 D14 0.00270 -0.00031 0.10122 -0.10246 -0.00128 0.00142 D15 3.09206 0.00001 0.10187 -0.09224 0.00958 3.10164 D16 -0.56394 -0.00064 -0.14552 0.01064 -0.13496 -0.69890 D17 1.69114 -0.00025 -0.13599 -0.01279 -0.14853 1.54261 D18 -2.56193 -0.00118 -0.14461 -0.00270 -0.14748 -2.70941 D19 -2.44850 -0.00166 -0.06728 -0.04260 -0.10990 -2.55840 D20 -0.24253 -0.00155 -0.08831 -0.03037 -0.11875 -0.36128 D21 1.64743 -0.00041 -0.05943 -0.04167 -0.10106 1.54637 D22 -2.42978 -0.00030 -0.08046 -0.02943 -0.10991 -2.53970 D23 -0.41857 -0.00088 -0.06089 -0.04438 -0.10521 -0.52378 D24 1.78741 -0.00077 -0.08192 -0.03215 -0.11406 1.67335 D25 -3.02826 0.00019 -0.04604 0.03036 -0.01569 -3.04396 D26 -0.99038 0.00131 -0.04049 0.04472 0.00425 -0.98613 D27 1.15268 0.00012 -0.04280 0.02806 -0.01476 1.13793 D28 -0.89095 -0.00079 -0.04538 0.01873 -0.02668 -0.91763 D29 1.14693 0.00034 -0.03983 0.03309 -0.00674 1.14020 D30 -2.99319 -0.00086 -0.04214 0.01643 -0.02575 -3.01894 D31 1.20275 -0.00049 -0.04528 0.01870 -0.02658 1.17618 D32 -3.04255 0.00063 -0.03973 0.03306 -0.00663 -3.04918 D33 -0.89949 -0.00056 -0.04204 0.01640 -0.02564 -0.92512 D34 3.04688 0.00001 -0.02136 0.03513 0.01373 3.06061 D35 -1.18147 -0.00005 -0.02157 0.03409 0.01248 -1.16900 D36 0.93155 -0.00027 -0.02318 0.03932 0.01610 0.94764 D37 0.84117 0.00066 -0.00161 0.02820 0.02664 0.86781 D38 2.89600 0.00061 -0.00181 0.02716 0.02539 2.92139 D39 -1.27417 0.00039 -0.00342 0.03239 0.02901 -1.24516 D40 3.10142 0.00031 -0.00162 0.01592 0.01434 3.11576 D41 -0.04897 0.00076 0.00098 0.02404 0.02511 -0.02386 D42 0.01050 0.00012 -0.00274 0.00679 0.00404 0.01454 D43 -3.13988 0.00057 -0.00014 0.01491 0.01481 -3.12507 D44 -3.09865 -0.00046 0.00186 -0.01813 -0.01620 -3.11485 D45 0.03889 -0.00043 0.00421 -0.02133 -0.01707 0.02182 D46 -0.00830 -0.00015 0.00219 -0.00765 -0.00545 -0.01374 D47 3.12925 -0.00012 0.00454 -0.01085 -0.00632 3.12293 D48 -0.00672 0.00000 0.00158 -0.00143 0.00015 -0.00657 D49 3.13638 0.00013 0.00100 0.00220 0.00318 3.13956 D50 -3.13931 -0.00047 -0.00108 -0.00984 -0.01086 3.13302 D51 0.00379 -0.00034 -0.00166 -0.00622 -0.00783 -0.00403 D52 0.00047 -0.00006 0.00019 -0.00320 -0.00301 -0.00254 D53 -3.13547 -0.00002 -0.00214 0.00142 -0.00073 -3.13619 D54 3.14055 -0.00020 0.00077 -0.00684 -0.00605 3.13450 D55 0.00461 -0.00015 -0.00157 -0.00221 -0.00376 0.00085 D56 0.00173 0.00003 -0.00074 0.00236 0.00161 0.00335 D57 -3.13783 0.00004 -0.00233 0.00522 0.00289 -3.13494 D58 3.13768 -0.00002 0.00159 -0.00226 -0.00068 3.13701 D59 -0.00188 0.00000 0.00000 0.00059 0.00060 -0.00128 D60 0.00228 0.00008 -0.00047 0.00313 0.00266 0.00494 D61 -3.13534 0.00005 -0.00278 0.00629 0.00353 -3.13181 D62 -3.14134 0.00006 0.00111 0.00029 0.00139 -3.13994 D63 0.00424 0.00003 -0.00120 0.00345 0.00226 0.00650 Item Value Threshold Converged? Maximum Force 0.004502 0.000450 NO RMS Force 0.001169 0.000300 NO Maximum Displacement 0.441053 0.001800 NO RMS Displacement 0.087524 0.001200 NO Predicted change in Energy=-1.302696D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003462 -0.186743 0.043140 2 6 0 -0.054052 0.135240 1.557085 3 7 0 1.317315 0.219795 2.069869 4 6 0 1.489110 -0.235675 3.442516 5 1 0 2.553481 -0.211293 3.702851 6 1 0 0.969474 0.439850 4.132931 7 1 0 1.114289 -1.260773 3.627437 8 1 0 1.955215 -0.267922 1.447568 9 6 0 -0.811626 1.432873 1.884097 10 1 0 -0.729635 1.652829 2.955175 11 1 0 -0.380953 2.292631 1.353183 12 1 0 -1.873397 1.367287 1.629669 13 1 0 -0.590328 -0.702897 2.041658 14 6 0 -1.363335 -0.195229 -0.645759 15 6 0 -1.591701 0.582483 -1.786088 16 6 0 -2.825612 0.553924 -2.434028 17 6 0 -3.852449 -0.260333 -1.956768 18 6 0 -3.632218 -1.047774 -0.827338 19 6 0 -2.396947 -1.016083 -0.180982 20 1 0 -2.245302 -1.646956 0.694069 21 1 0 -4.422605 -1.692491 -0.447719 22 1 0 -4.814358 -0.286991 -2.464953 23 1 0 -2.984705 1.167630 -3.318831 24 1 0 -0.788957 1.210297 -2.161777 25 1 0 0.431207 -1.196588 -0.059951 26 8 0 0.934049 0.675235 -0.611216 27 1 0 0.839975 1.562982 -0.234378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548874 0.000000 3 N 2.449309 1.466542 0.000000 4 C 3.710162 2.464503 1.456409 0.000000 5 H 4.460570 3.394647 2.092982 1.096017 0.000000 6 H 4.248787 2.788436 2.103721 1.096827 1.765796 7 H 3.903160 2.756851 2.158546 1.107029 1.782798 8 H 2.405899 2.052240 1.015895 2.048929 2.333973 9 C 2.583920 1.537759 2.457327 3.241313 4.163543 10 H 3.521563 2.171208 2.650916 2.954112 3.848743 11 H 2.830421 2.191523 2.773878 3.775550 4.516800 12 H 2.907693 2.198459 3.419233 4.142747 5.136852 13 H 2.147807 1.106742 2.119260 2.550444 3.589537 14 C 1.530616 2.583787 3.838329 4.985185 5.852531 15 C 2.546042 3.706913 4.843793 6.123650 6.923949 16 C 3.832572 4.877072 6.128669 7.333081 8.196432 17 C 4.344318 5.189553 6.570449 7.595073 8.548078 18 C 3.836310 4.459627 5.873536 6.717080 7.712664 19 C 2.549509 3.136172 4.515470 5.370308 6.343389 20 H 2.759143 2.953404 4.250863 4.846805 5.843135 21 H 4.700881 5.142382 6.552997 7.225276 8.251482 22 H 5.432492 6.246245 7.643223 8.639128 9.608985 23 H 4.697480 5.781792 6.960163 8.228008 9.048589 24 H 2.727875 3.940275 4.829524 6.220010 6.898309 25 H 1.101536 2.150360 2.706929 3.782828 4.430975 26 O 1.427299 2.443250 2.746368 4.191730 4.692512 27 H 1.959160 2.459080 2.709531 4.144405 4.646066 6 7 8 9 10 6 H 0.000000 7 H 1.780061 0.000000 8 H 2.946829 2.538649 0.000000 9 C 3.035732 3.742207 3.276991 0.000000 10 H 2.396956 3.512986 3.629130 1.096501 0.000000 11 H 3.603255 4.476009 3.467423 1.098422 1.759915 12 H 3.899792 4.452420 4.167174 1.093797 1.773892 13 H 2.848206 2.394084 2.649894 2.152977 2.530488 14 C 5.355484 5.053138 3.924294 3.058638 4.096782 15 C 6.450950 6.326629 4.874458 3.847329 4.936434 16 C 7.585556 7.453677 6.212772 4.845090 5.885935 17 C 7.799079 7.540073 6.731904 5.183222 6.126936 18 C 6.927689 6.513042 6.082991 4.632627 5.479567 19 C 5.662365 5.185817 4.706722 3.574238 4.442804 20 H 5.149303 4.476677 4.484846 3.599575 4.277667 21 H 7.389435 6.888430 6.804271 5.314549 6.033978 22 H 8.804152 8.556536 7.818907 6.155812 7.058729 23 H 8.467229 8.423155 7.013002 5.644740 6.684603 24 H 6.580959 6.575981 4.768961 4.052054 5.136395 25 H 4.532982 3.750673 2.336159 3.498288 4.307867 26 O 4.750116 4.663346 2.484134 3.138149 4.054958 27 H 4.511273 4.791916 2.724870 2.689358 3.555980 11 12 13 14 15 11 H 0.000000 12 H 1.777665 0.000000 13 H 3.080751 2.470154 0.000000 14 C 3.339205 2.806990 2.842090 0.000000 15 C 3.774327 3.516059 4.160120 1.399049 0.000000 16 C 4.831400 4.252283 5.158281 2.428455 1.393979 17 C 5.433663 4.407758 5.179257 2.814014 2.418771 18 C 5.146232 3.868185 4.195614 2.430563 2.782203 19 C 4.167191 3.038587 2.881334 1.399347 2.404205 20 H 4.408012 3.177943 2.333706 2.163450 3.398348 21 H 5.954779 4.491798 4.675750 3.411766 3.870498 22 H 6.394348 5.305829 6.190715 3.902236 3.406224 23 H 5.465608 5.075680 6.161717 3.410505 2.152245 24 H 3.700386 3.946608 4.622621 2.145629 1.086135 25 H 3.851130 3.839202 2.388310 2.136883 3.199500 26 O 2.864274 3.658177 3.355699 2.457006 2.787175 27 H 2.131526 3.297781 3.515724 2.848705 3.046676 16 17 18 19 20 16 C 0.000000 17 C 1.394700 0.000000 18 C 2.407801 1.394337 0.000000 19 C 2.779369 2.417242 1.394517 0.000000 20 H 3.868543 3.395965 2.144116 1.089362 0.000000 21 H 3.397380 2.157170 1.088339 2.152201 2.458942 22 H 2.159446 1.088224 2.158246 3.404699 4.292897 23 H 1.088495 2.155754 3.396296 3.867837 4.957013 24 H 2.157060 3.404374 3.868300 3.386140 4.294262 25 H 4.394019 4.777467 4.137928 2.836491 2.816927 26 O 4.180002 5.059285 4.885312 3.760478 4.147845 27 H 4.392401 5.320710 5.212309 4.139093 4.548038 21 22 23 24 25 21 H 0.000000 22 H 2.489605 0.000000 23 H 4.300132 2.488505 0.000000 24 H 4.956568 4.305536 2.482319 0.000000 25 H 4.894463 5.841862 5.279989 3.420463 0.000000 26 O 5.858891 6.116078 4.788556 2.378924 2.015060 27 H 6.191799 6.353688 4.929334 2.548073 2.795129 26 27 26 O 0.000000 27 H 0.968996 0.000000 Stoichiometry C10H15NO Framework group C1[X(C10H15NO)] Deg. of freedom 75 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 0.548053 0.541977 -0.625076 2 6 0 1.590068 -0.338482 0.108415 3 7 0 2.928637 0.194300 -0.165668 4 6 0 3.983617 -0.806544 -0.246008 5 1 0 4.923294 -0.321556 -0.534189 6 1 0 4.143066 -1.267606 0.736349 7 1 0 3.780422 -1.618342 -0.970722 8 1 0 2.913152 0.767333 -1.004379 9 6 0 1.366311 -0.424194 1.627391 10 1 0 2.190079 -0.976367 2.095179 11 1 0 1.355698 0.573166 2.087491 12 1 0 0.429936 -0.930118 1.879653 13 1 0 1.494631 -1.359655 -0.307488 14 6 0 -0.905835 0.161696 -0.334586 15 6 0 -1.817015 1.121961 0.118162 16 6 0 -3.149161 0.786234 0.354494 17 6 0 -3.596371 -0.516356 0.134381 18 6 0 -2.699244 -1.478811 -0.327160 19 6 0 -1.367039 -1.139806 -0.561643 20 1 0 -0.686801 -1.906387 -0.930884 21 1 0 -3.036049 -2.497603 -0.509109 22 1 0 -4.637304 -0.778049 0.313842 23 1 0 -3.842646 1.546924 0.708402 24 1 0 -1.469784 2.138014 0.281734 25 1 0 0.713513 0.411578 -1.706279 26 8 0 0.805846 1.923843 -0.377748 27 1 0 1.061265 2.021776 0.551835 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0908926 0.5039345 0.4563172 Standard basis: 6-31G(d) (6D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 396 primitive gaussians, 210 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 702.3168263885 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 210 RedAO= T EigKep= 4.54D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "/scratch/webmo-13362/379058/Gau-26602.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999568 0.029231 -0.001702 -0.002553 Ang= 3.37 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. Keep R1 ints in memory in canonical form, NReq=250284922. 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) = -520.048343461 A.U. after 12 cycles NFock= 12 Conv=0.72D-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 -0.001554823 0.003073936 -0.001089852 2 6 -0.001028935 -0.002029467 0.002825487 3 7 0.001793830 0.001496872 0.000194433 4 6 0.000410022 -0.000049952 -0.000818022 5 1 -0.000608578 0.000321119 -0.000272217 6 1 -0.000190696 -0.000640769 -0.000200208 7 1 -0.000260771 0.000225148 0.000668457 8 1 -0.000266249 -0.000590191 0.000090072 9 6 0.000694555 0.000714500 0.000992068 10 1 -0.000171267 -0.000225920 -0.001060142 11 1 -0.000191864 -0.000443025 0.000347618 12 1 0.000013239 -0.000829815 -0.000442450 13 1 -0.000972623 0.000723790 -0.000936806 14 6 0.002342418 0.000855256 -0.000617118 15 6 0.002034829 0.002186399 0.000946790 16 6 -0.001804120 0.000567038 -0.001670896 17 6 -0.001408762 0.000445763 -0.001674216 18 6 -0.000892769 -0.001277463 0.001136649 19 6 -0.001354792 -0.002669990 0.002397181 20 1 0.000536731 0.000700661 -0.000771859 21 1 0.000638964 0.000485849 -0.000290202 22 1 0.000800665 0.000125421 0.000502856 23 1 0.000287100 -0.000444497 0.000744535 24 1 -0.000361552 -0.001261371 0.000144502 25 1 0.000973687 0.001926856 0.000057015 26 8 0.000837238 -0.003937286 -0.002418725 27 1 -0.000295477 0.000551141 0.001215051 ------------------------------------------------------------------- Cartesian Forces: Max 0.003937286 RMS 0.001225872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002858370 RMS 0.000732969 Search for a local minimum. Step number 8 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 DE= -9.90D-04 DEPred=-1.30D-03 R= 7.60D-01 TightC=F SS= 1.41D+00 RLast= 4.74D-01 DXNew= 4.2178D+00 1.4233D+00 Trust test= 7.60D-01 RLast= 4.74D-01 DXMaxT set to 2.51D+00 ITU= 1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00191 0.00291 0.00603 0.00657 0.01025 Eigenvalues --- 0.01149 0.01845 0.02576 0.02725 0.02823 Eigenvalues --- 0.02839 0.02850 0.02863 0.02867 0.02871 Eigenvalues --- 0.02875 0.03937 0.04605 0.04951 0.05267 Eigenvalues --- 0.05557 0.05914 0.06297 0.07079 0.07646 Eigenvalues --- 0.08391 0.11698 0.15130 0.15787 0.15927 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16058 0.16072 0.16184 0.16234 0.17121 Eigenvalues --- 0.18975 0.19678 0.21709 0.22002 0.22229 Eigenvalues --- 0.23043 0.23406 0.26032 0.27986 0.29302 Eigenvalues --- 0.30028 0.31767 0.32143 0.32191 0.32217 Eigenvalues --- 0.32226 0.32283 0.32387 0.32668 0.33195 Eigenvalues --- 0.33262 0.33362 0.33547 0.34154 0.38112 Eigenvalues --- 0.38506 0.44233 0.44787 0.50328 0.50405 Eigenvalues --- 0.55755 0.56545 0.57013 0.58314 0.59600 RFO step: Lambda=-5.45165990D-04 EMin= 1.90507481D-03 Quartic linear search produced a step of -0.06261. Iteration 1 RMS(Cart)= 0.04572931 RMS(Int)= 0.00053805 Iteration 2 RMS(Cart)= 0.00084294 RMS(Int)= 0.00001816 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00001816 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92695 0.00113 -0.00036 0.00590 0.00553 2.93248 R2 2.89245 -0.00112 0.00049 -0.00702 -0.00653 2.88592 R3 2.08160 -0.00139 0.00000 -0.00453 -0.00453 2.07707 R4 2.69720 -0.00114 -0.00017 -0.00149 -0.00166 2.69554 R5 2.77136 0.00074 -0.00032 0.00340 0.00308 2.77444 R6 2.90594 -0.00086 0.00068 -0.00468 -0.00400 2.90194 R7 2.09144 -0.00049 -0.00002 -0.00206 -0.00208 2.08935 R8 2.75221 -0.00061 0.00016 -0.00214 -0.00198 2.75023 R9 1.91976 0.00006 0.00000 0.00006 0.00006 1.91982 R10 2.07117 -0.00065 -0.00002 -0.00202 -0.00204 2.06913 R11 2.07270 -0.00043 0.00015 -0.00166 -0.00150 2.07120 R12 2.09198 -0.00001 -0.00001 -0.00033 -0.00034 2.09164 R13 2.07209 -0.00109 0.00003 -0.00340 -0.00336 2.06872 R14 2.07572 -0.00059 0.00008 -0.00206 -0.00198 2.07374 R15 2.06698 0.00014 -0.00005 0.00045 0.00039 2.06737 R16 2.64382 0.00002 0.00021 -0.00097 -0.00074 2.64308 R17 2.64438 0.00228 -0.00001 0.00381 0.00381 2.64819 R18 2.63424 0.00203 -0.00011 0.00383 0.00372 2.63796 R19 2.05250 -0.00104 -0.00006 -0.00311 -0.00317 2.04933 R20 2.63560 0.00067 0.00001 0.00111 0.00112 2.63672 R21 2.05696 -0.00090 0.00008 -0.00314 -0.00306 2.05390 R22 2.63492 0.00178 -0.00013 0.00358 0.00345 2.63837 R23 2.05644 -0.00095 0.00008 -0.00331 -0.00323 2.05321 R24 2.63525 0.00065 0.00002 0.00098 0.00099 2.63625 R25 2.05666 -0.00085 0.00009 -0.00305 -0.00296 2.05370 R26 2.05860 -0.00095 0.00008 -0.00304 -0.00297 2.05563 R27 1.83114 0.00101 0.00014 0.00158 0.00171 1.83285 A1 1.99098 -0.00286 -0.00030 -0.00786 -0.00822 1.98276 A2 1.87180 0.00012 -0.00019 -0.00302 -0.00318 1.86861 A3 1.92494 0.00281 0.00059 0.01663 0.01723 1.94217 A4 1.87502 0.00117 0.00034 0.00179 0.00210 1.87712 A5 1.95975 0.00069 0.00092 0.00460 0.00551 1.96525 A6 1.83130 -0.00196 -0.00156 -0.01370 -0.01522 1.81608 A7 1.89551 0.00047 0.00069 0.00212 0.00281 1.89832 A8 1.98403 -0.00063 0.00044 -0.00641 -0.00600 1.97803 A9 1.86348 -0.00014 -0.00074 -0.00223 -0.00304 1.86045 A10 1.91523 0.00010 -0.00069 0.00431 0.00364 1.91888 A11 1.92163 0.00050 0.00034 0.01018 0.01054 1.93216 A12 1.88307 -0.00028 -0.00004 -0.00760 -0.00769 1.87538 A13 2.00624 -0.00081 -0.00059 -0.00160 -0.00219 2.00406 A14 1.92336 0.00016 0.00077 -0.00435 -0.00359 1.91977 A15 1.93171 0.00025 0.00028 -0.00074 -0.00048 1.93123 A16 1.90865 -0.00036 0.00003 -0.00121 -0.00118 1.90747 A17 1.92279 -0.00005 0.00008 -0.00184 -0.00176 1.92103 A18 1.99006 0.00088 -0.00020 0.00581 0.00560 1.99566 A19 1.87221 0.00012 0.00001 0.00066 0.00067 1.87288 A20 1.88570 0.00008 0.00020 0.00210 0.00230 1.88800 A21 1.88048 -0.00071 -0.00011 -0.00574 -0.00585 1.87463 A22 1.91788 0.00032 -0.00023 0.00201 0.00178 1.91966 A23 1.94395 0.00026 0.00027 0.00091 0.00117 1.94512 A24 1.95860 -0.00139 0.00016 -0.00963 -0.00948 1.94913 A25 1.86064 -0.00006 -0.00103 0.00538 0.00434 1.86499 A26 1.88792 0.00047 0.00009 0.00296 0.00304 1.89096 A27 1.89136 0.00049 0.00067 -0.00082 -0.00016 1.89120 A28 2.10543 0.00076 -0.00038 0.00531 0.00490 2.11033 A29 2.10988 -0.00126 0.00049 -0.00837 -0.00791 2.10197 A30 2.06716 0.00050 -0.00013 0.00350 0.00337 2.07053 A31 2.10826 -0.00033 0.00004 -0.00225 -0.00222 2.10604 A32 2.07442 -0.00013 -0.00053 0.00018 -0.00038 2.07404 A33 2.10050 0.00047 0.00048 0.00206 0.00251 2.10301 A34 2.09972 0.00010 0.00002 0.00025 0.00028 2.10000 A35 2.08939 -0.00022 -0.00001 -0.00124 -0.00125 2.08814 A36 2.09407 0.00013 -0.00002 0.00098 0.00096 2.09503 A37 2.08358 0.00012 -0.00002 0.00088 0.00086 2.08444 A38 2.10051 -0.00008 0.00009 -0.00082 -0.00073 2.09978 A39 2.09907 -0.00004 -0.00006 -0.00006 -0.00012 2.09895 A40 2.09730 -0.00007 0.00005 -0.00039 -0.00034 2.09696 A41 2.09714 0.00006 0.00000 0.00033 0.00034 2.09748 A42 2.08874 0.00001 -0.00005 0.00006 0.00001 2.08875 A43 2.11026 -0.00032 0.00004 -0.00198 -0.00193 2.10833 A44 2.09866 -0.00054 0.00013 -0.00433 -0.00420 2.09445 A45 2.07426 0.00086 -0.00017 0.00631 0.00613 2.08039 A46 1.88777 -0.00141 0.00029 -0.00998 -0.00969 1.87808 D1 -3.06208 -0.00012 0.00547 -0.01007 -0.00460 -3.06667 D2 -0.92484 -0.00007 0.00539 -0.00732 -0.00193 -0.92676 D3 1.14946 -0.00088 0.00511 -0.02198 -0.01686 1.13260 D4 1.14711 0.00005 0.00535 -0.00553 -0.00019 1.14692 D5 -2.99883 0.00010 0.00528 -0.00278 0.00248 -2.99635 D6 -0.92454 -0.00071 0.00499 -0.01744 -0.01245 -0.93699 D7 -0.83772 0.00089 0.00700 0.00391 0.01091 -0.82682 D8 1.29952 0.00094 0.00692 0.00666 0.01358 1.31309 D9 -2.90937 0.00012 0.00664 -0.00800 -0.00136 -2.91073 D10 2.20773 0.00064 0.00145 -0.05732 -0.05587 2.15186 D11 -0.97524 0.00083 0.00078 -0.04432 -0.04356 -1.01880 D12 -2.00329 -0.00014 0.00126 -0.06461 -0.06334 -2.06663 D13 1.09693 0.00005 0.00058 -0.05161 -0.05104 1.04589 D14 0.00142 -0.00144 0.00008 -0.07761 -0.07751 -0.07609 D15 3.10164 -0.00124 -0.00060 -0.06461 -0.06521 3.03643 D16 -0.69890 0.00077 0.00845 0.01913 0.02749 -0.67141 D17 1.54261 -0.00023 0.00930 0.02582 0.03518 1.57779 D18 -2.70941 0.00036 0.00923 0.02217 0.03144 -2.67797 D19 -2.55840 -0.00037 0.00688 -0.02866 -0.02179 -2.58019 D20 -0.36128 -0.00054 0.00743 -0.03459 -0.02716 -0.38844 D21 1.54637 0.00004 0.00633 -0.02492 -0.01859 1.52778 D22 -2.53970 -0.00013 0.00688 -0.03084 -0.02395 -2.56365 D23 -0.52378 0.00002 0.00659 -0.02443 -0.01785 -0.54163 D24 1.67335 -0.00015 0.00714 -0.03036 -0.02321 1.65013 D25 -3.04396 -0.00052 0.00098 -0.02394 -0.02295 -3.06690 D26 -0.98613 -0.00023 -0.00027 -0.01545 -0.01570 -1.00183 D27 1.13793 -0.00041 0.00092 -0.02272 -0.02177 1.11615 D28 -0.91763 -0.00028 0.00167 -0.02247 -0.02079 -0.93843 D29 1.14020 0.00001 0.00042 -0.01397 -0.01355 1.12665 D30 -3.01894 -0.00017 0.00161 -0.02124 -0.01962 -3.03856 D31 1.17618 0.00022 0.00166 -0.01221 -0.01057 1.16561 D32 -3.04918 0.00051 0.00041 -0.00371 -0.00332 -3.05250 D33 -0.92512 0.00033 0.00161 -0.01098 -0.00939 -0.93452 D34 3.06061 0.00018 -0.00086 0.01295 0.01209 3.07270 D35 -1.16900 0.00008 -0.00078 0.01195 0.01117 -1.15783 D36 0.94764 -0.00026 -0.00101 0.00719 0.00617 0.95382 D37 0.86781 0.00040 -0.00167 0.02077 0.01910 0.88692 D38 2.92139 0.00030 -0.00159 0.01977 0.01818 2.93957 D39 -1.24516 -0.00004 -0.00182 0.01501 0.01319 -1.23197 D40 3.11576 0.00014 -0.00090 0.01086 0.01001 3.12577 D41 -0.02386 0.00046 -0.00157 0.02442 0.02287 -0.00099 D42 0.01454 -0.00001 -0.00025 -0.00155 -0.00181 0.01273 D43 -3.12507 0.00032 -0.00093 0.01201 0.01105 -3.11403 D44 -3.11485 -0.00019 0.00101 -0.01182 -0.01078 -3.12563 D45 0.02182 -0.00020 0.00107 -0.01233 -0.01123 0.01059 D46 -0.01374 0.00000 0.00034 0.00095 0.00129 -0.01245 D47 3.12293 0.00000 0.00040 0.00045 0.00084 3.12377 D48 -0.00657 0.00003 -0.00001 0.00170 0.00170 -0.00487 D49 3.13956 0.00008 -0.00020 0.00382 0.00362 -3.14000 D50 3.13302 -0.00031 0.00068 -0.01206 -0.01138 3.12164 D51 -0.00403 -0.00026 0.00049 -0.00994 -0.00946 -0.01349 D52 -0.00254 -0.00003 0.00019 -0.00117 -0.00099 -0.00353 D53 -3.13619 -0.00005 0.00005 -0.00159 -0.00155 -3.13774 D54 3.13450 -0.00009 0.00038 -0.00330 -0.00292 3.13158 D55 0.00085 -0.00010 0.00024 -0.00372 -0.00349 -0.00264 D56 0.00335 0.00003 -0.00010 0.00057 0.00047 0.00382 D57 -3.13494 0.00001 -0.00018 0.00035 0.00017 -3.13477 D58 3.13701 0.00004 0.00004 0.00099 0.00103 3.13803 D59 -0.00128 0.00002 -0.00004 0.00077 0.00073 -0.00055 D60 0.00494 -0.00002 -0.00017 -0.00050 -0.00066 0.00428 D61 -3.13181 -0.00001 -0.00022 0.00002 -0.00018 -3.13199 D62 -3.13994 0.00000 -0.00009 -0.00028 -0.00036 -3.14031 D63 0.00650 0.00001 -0.00014 0.00025 0.00011 0.00661 Item Value Threshold Converged? Maximum Force 0.002858 0.000450 NO RMS Force 0.000733 0.000300 NO Maximum Displacement 0.136906 0.001800 NO RMS Displacement 0.045790 0.001200 NO Predicted change in Energy=-2.887646D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011959 -0.200645 0.031837 2 6 0 -0.051218 0.133234 1.545979 3 7 0 1.317952 0.207996 2.070679 4 6 0 1.465188 -0.212752 3.456092 5 1 0 2.524805 -0.188347 3.730866 6 1 0 0.940328 0.484847 4.118785 7 1 0 1.076705 -1.227171 3.668577 8 1 0 1.949465 -0.312849 1.469002 9 6 0 -0.800763 1.438534 1.850233 10 1 0 -0.747130 1.659997 2.920978 11 1 0 -0.350799 2.291159 1.326021 12 1 0 -1.854791 1.375380 1.564076 13 1 0 -0.610096 -0.690105 2.027857 14 6 0 -1.353872 -0.202978 -0.651331 15 6 0 -1.606106 0.616858 -1.756086 16 6 0 -2.850554 0.596821 -2.388244 17 6 0 -3.860789 -0.248551 -1.928233 18 6 0 -3.615198 -1.077942 -0.832301 19 6 0 -2.370889 -1.055939 -0.201942 20 1 0 -2.193337 -1.715115 0.644967 21 1 0 -4.391259 -1.745758 -0.467849 22 1 0 -4.828133 -0.266577 -2.422631 23 1 0 -3.027965 1.239799 -3.246384 24 1 0 -0.812970 1.259241 -2.122597 25 1 0 0.429200 -1.213539 -0.057947 26 8 0 0.960165 0.625483 -0.641284 27 1 0 0.899500 1.514225 -0.257658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551803 0.000000 3 N 2.455500 1.468171 0.000000 4 C 3.719884 2.463275 1.455361 0.000000 5 H 4.471840 3.393087 2.090407 1.094936 0.000000 6 H 4.246753 2.779591 2.100949 1.096031 1.764721 7 H 3.925980 2.761944 2.161292 1.106849 1.783263 8 H 2.414946 2.051256 1.015925 2.047698 2.337208 9 C 2.579533 1.535642 2.460035 3.231108 4.152460 10 H 3.519281 2.169313 2.663809 2.947522 3.844197 11 H 2.831183 2.189697 2.771067 3.755607 4.494477 12 H 2.883812 2.190007 3.418440 4.138134 5.130408 13 H 2.147235 1.105639 2.127390 2.564084 3.602722 14 C 1.527160 2.576454 3.836259 4.981778 5.852179 15 C 2.546196 3.681739 4.833364 6.106381 6.915158 16 C 3.832326 4.850701 6.116340 7.310081 8.182571 17 C 4.340777 5.169984 6.558894 7.573524 8.532575 18 C 3.830490 4.452541 5.866592 6.704416 7.701526 19 C 2.542468 3.138507 4.513300 5.367276 6.339361 20 H 2.744609 2.969325 4.249725 4.852249 5.840775 21 H 4.693121 5.140240 6.546477 7.214249 8.239337 22 H 5.427270 6.223233 7.628199 8.612095 9.588396 23 H 4.697100 5.749108 6.944261 8.198872 9.030773 24 H 2.730085 3.912366 4.819700 6.203107 6.891972 25 H 1.099138 2.148763 2.709556 3.797804 4.449459 26 O 1.426420 2.459538 2.767138 4.212621 4.714458 27 H 1.952515 2.462541 2.702311 4.134536 4.631273 6 7 8 9 10 6 H 0.000000 7 H 1.775470 0.000000 8 H 2.945509 2.536892 0.000000 9 C 3.014506 3.733262 3.282748 0.000000 10 H 2.379755 3.495857 3.643072 1.094722 0.000000 11 H 3.567815 4.461388 3.477430 1.097377 1.760492 12 H 3.890023 4.449255 4.163115 1.094006 1.774571 13 H 2.855925 2.413649 2.646883 2.144530 2.517820 14 C 5.337646 5.061451 3.926821 3.042748 4.074334 15 C 6.404363 6.326522 4.889543 3.785402 4.868357 16 C 7.531583 7.445494 6.224630 4.782762 5.808835 17 C 7.755967 7.527339 6.730854 5.146535 6.070607 18 C 6.907126 6.503394 6.070160 4.631381 5.459783 19 C 5.657460 5.186149 4.691448 3.591533 4.445843 20 H 5.169826 4.480344 4.450640 3.652044 4.320083 21 H 7.378254 6.875870 6.783023 5.329623 6.030173 22 H 8.753851 8.537721 7.815548 6.114285 6.994314 23 H 8.400179 8.411358 7.029964 5.565557 6.589015 24 H 6.529057 6.579576 4.796050 3.976893 5.059900 25 H 4.537715 3.782384 2.335385 3.491054 4.302901 26 O 4.762188 4.692634 2.512467 3.157464 4.083477 27 H 4.496058 4.791865 2.724331 2.709212 3.582787 11 12 13 14 15 11 H 0.000000 12 H 1.776883 0.000000 13 H 3.073718 2.455725 0.000000 14 C 3.337184 2.765892 2.822860 0.000000 15 C 3.725381 3.414773 4.125337 1.398655 0.000000 16 C 4.786995 4.149521 5.116421 2.428291 1.395950 17 C 5.418517 4.342510 5.139321 2.813750 2.421191 18 C 5.163865 3.854925 4.166721 2.431441 2.786068 19 C 4.197439 3.049014 2.864651 1.401361 2.408008 20 H 4.461952 3.241995 2.338735 2.161399 3.398234 21 H 5.986651 4.505984 4.651897 3.411679 3.872801 22 H 6.375024 5.237425 6.146386 3.900261 3.406787 23 H 5.401802 4.953306 6.114592 3.408591 2.151912 24 H 3.629245 3.832810 4.589921 2.143662 1.084459 25 H 3.847945 3.814457 2.388451 2.133702 3.221257 26 O 2.891953 3.653756 3.364640 2.457888 2.797964 27 H 2.162155 3.305164 3.515896 2.860324 3.054278 16 17 18 19 20 16 C 0.000000 17 C 1.395292 0.000000 18 C 2.410491 1.396163 0.000000 19 C 2.782374 2.419041 1.395043 0.000000 20 H 3.870058 3.398906 2.147091 1.087792 0.000000 21 H 3.398436 2.157719 1.086772 2.151384 2.463769 22 H 2.158115 1.086512 2.158396 3.404791 4.295413 23 H 1.086877 2.155529 3.397729 3.869210 4.956887 24 H 2.158962 3.405939 3.870371 3.387637 4.290876 25 H 4.411855 4.778407 4.120093 2.808214 2.761045 26 O 4.192167 5.065744 4.885907 3.757142 4.132483 27 H 4.409527 5.344020 5.237561 4.159842 4.561689 21 22 23 24 25 21 H 0.000000 22 H 2.489982 0.000000 23 H 4.300277 2.487638 0.000000 24 H 4.957053 4.305773 2.483844 0.000000 25 H 4.867042 5.841919 5.304431 3.452595 0.000000 26 O 5.855818 6.121549 4.803031 2.395818 2.001052 27 H 6.218022 6.376845 4.942952 2.544713 2.775205 26 27 26 O 0.000000 27 H 0.969903 0.000000 Stoichiometry C10H15NO Framework group C1[X(C10H15NO)] Deg. of freedom 75 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 0.547526 0.539301 -0.644348 2 6 0 1.581959 -0.334046 0.114142 3 7 0 2.928905 0.178168 -0.166750 4 6 0 3.974809 -0.833574 -0.189939 5 1 0 4.923334 -0.366798 -0.475080 6 1 0 4.108735 -1.259033 0.811227 7 1 0 3.781299 -1.674005 -0.883729 8 1 0 2.924961 0.709333 -1.032747 9 6 0 1.344400 -0.379102 1.630629 10 1 0 2.145016 -0.944541 2.118183 11 1 0 1.353501 0.627192 2.068266 12 1 0 0.389413 -0.852990 1.876147 13 1 0 1.467560 -1.364416 -0.270159 14 6 0 -0.903113 0.166138 -0.346670 15 6 0 -1.802072 1.115881 0.149412 16 6 0 -3.131723 0.773948 0.401971 17 6 0 -3.584403 -0.522841 0.156501 18 6 0 -2.696957 -1.475213 -0.348175 19 6 0 -1.368534 -1.131279 -0.599466 20 1 0 -0.692627 -1.883011 -1.001140 21 1 0 -3.038150 -2.487145 -0.549805 22 1 0 -4.620235 -0.787803 0.349780 23 1 0 -3.816419 1.525622 0.786001 24 1 0 -1.451786 2.127643 0.321718 25 1 0 0.716973 0.380090 -1.718613 26 8 0 0.805866 1.929324 -0.455212 27 1 0 1.087814 2.052823 0.464551 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0712801 0.5054773 0.4589499 Standard basis: 6-31G(d) (6D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 396 primitive gaussians, 210 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 702.4873922863 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 210 RedAO= T EigKep= 4.59D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "/scratch/webmo-13362/379058/Gau-26602.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.006069 0.000545 0.000877 Ang= 0.71 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. Keep R1 ints in memory in canonical form, NReq=250284922. 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) = -520.048682921 A.U. after 12 cycles NFock= 12 Conv=0.52D-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 0.000321443 -0.000309721 -0.000832733 2 6 0.000244315 -0.000193776 0.000492756 3 7 -0.000210159 0.001092468 -0.001214151 4 6 0.000017011 0.000080567 0.000019150 5 1 0.000021801 0.000113961 0.000078609 6 1 -0.000115025 -0.000050850 0.000128049 7 1 -0.000060909 -0.000098042 -0.000021876 8 1 -0.000031579 -0.000822208 0.000136676 9 6 0.000114245 0.000607390 0.000115244 10 1 -0.000215178 0.000294003 -0.000041775 11 1 0.000147214 0.000070826 0.000136405 12 1 0.000039903 -0.000322187 0.000171390 13 1 -0.000088204 -0.000377010 -0.000600533 14 6 0.000560637 0.000584614 -0.000319664 15 6 0.000087063 0.000163333 0.000833748 16 6 -0.000678624 -0.000304923 -0.000049096 17 6 0.000351164 0.000403057 -0.000334498 18 6 0.000431617 -0.000064202 0.000458840 19 6 -0.001100247 -0.000628066 -0.000018677 20 1 0.000216968 -0.000102813 -0.000045833 21 1 -0.000174157 -0.000147990 -0.000034402 22 1 -0.000196405 0.000005341 -0.000029556 23 1 -0.000031848 0.000156080 -0.000111901 24 1 0.000241329 -0.000146621 -0.000215392 25 1 0.000163543 -0.000460058 0.000553355 26 8 -0.000778456 -0.000117369 0.000511623 27 1 0.000722539 0.000574194 0.000234239 ------------------------------------------------------------------- Cartesian Forces: Max 0.001214151 RMS 0.000401085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001014974 RMS 0.000257579 Search for a local minimum. Step number 9 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -3.39D-04 DEPred=-2.89D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.87D-01 DXNew= 4.2178D+00 5.6237D-01 Trust test= 1.18D+00 RLast= 1.87D-01 DXMaxT set to 2.51D+00 ITU= 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00149 0.00263 0.00572 0.00624 0.01006 Eigenvalues --- 0.01108 0.01838 0.02539 0.02685 0.02823 Eigenvalues --- 0.02842 0.02847 0.02863 0.02869 0.02873 Eigenvalues --- 0.02875 0.03971 0.04788 0.04911 0.05336 Eigenvalues --- 0.05529 0.05995 0.06358 0.07051 0.07659 Eigenvalues --- 0.08413 0.11673 0.15037 0.15782 0.15937 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16016 Eigenvalues --- 0.16042 0.16143 0.16159 0.16937 0.17087 Eigenvalues --- 0.19630 0.20781 0.21687 0.22002 0.22329 Eigenvalues --- 0.23275 0.23646 0.26532 0.28920 0.29201 Eigenvalues --- 0.30494 0.32041 0.32150 0.32197 0.32212 Eigenvalues --- 0.32231 0.32332 0.32476 0.32727 0.33199 Eigenvalues --- 0.33262 0.33397 0.33658 0.34647 0.38471 Eigenvalues --- 0.39470 0.44225 0.44884 0.50392 0.50405 Eigenvalues --- 0.55204 0.56521 0.56904 0.58018 0.59828 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-3.57430842D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.29448 -0.29448 Iteration 1 RMS(Cart)= 0.12598576 RMS(Int)= 0.00432526 Iteration 2 RMS(Cart)= 0.00720587 RMS(Int)= 0.00003628 Iteration 3 RMS(Cart)= 0.00001972 RMS(Int)= 0.00003491 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003491 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93248 -0.00047 0.00163 0.00227 0.00390 2.93638 R2 2.88592 0.00019 -0.00192 -0.00529 -0.00722 2.87870 R3 2.07707 0.00044 -0.00133 0.00029 -0.00104 2.07603 R4 2.69554 -0.00012 -0.00049 0.00039 -0.00010 2.69545 R5 2.77444 -0.00066 0.00091 0.00059 0.00149 2.77593 R6 2.90194 0.00059 -0.00118 -0.00177 -0.00295 2.89900 R7 2.08935 0.00006 -0.00061 -0.00038 -0.00100 2.08836 R8 2.75023 0.00017 -0.00058 -0.00204 -0.00262 2.74761 R9 1.91982 0.00032 0.00002 0.00021 0.00023 1.92005 R10 2.06913 0.00004 -0.00060 0.00000 -0.00060 2.06853 R11 2.07120 0.00010 -0.00044 -0.00043 -0.00087 2.07032 R12 2.09164 0.00011 -0.00010 0.00023 0.00013 2.09177 R13 2.06872 0.00001 -0.00099 -0.00069 -0.00168 2.06704 R14 2.07374 0.00005 -0.00058 0.00017 -0.00041 2.07334 R15 2.06737 -0.00006 0.00012 0.00006 0.00017 2.06755 R16 2.64308 -0.00026 -0.00022 -0.00404 -0.00424 2.63883 R17 2.64819 0.00092 0.00112 0.00241 0.00354 2.65173 R18 2.63796 0.00055 0.00110 0.00299 0.00409 2.64206 R19 2.04933 0.00016 -0.00093 0.00030 -0.00063 2.04870 R20 2.63672 -0.00026 0.00033 -0.00049 -0.00017 2.63655 R21 2.05390 0.00019 -0.00090 -0.00023 -0.00113 2.05277 R22 2.63837 0.00039 0.00102 0.00265 0.00365 2.64202 R23 2.05321 0.00019 -0.00095 -0.00023 -0.00118 2.05203 R24 2.63625 -0.00025 0.00029 -0.00091 -0.00063 2.63562 R25 2.05370 0.00020 -0.00087 -0.00018 -0.00105 2.05265 R26 2.05563 0.00006 -0.00087 0.00024 -0.00064 2.05499 R27 1.83285 0.00058 0.00050 0.00034 0.00085 1.83370 A1 1.98276 -0.00034 -0.00242 -0.00979 -0.01223 1.97052 A2 1.86861 0.00011 -0.00094 0.00109 0.00017 1.86878 A3 1.94217 -0.00069 0.00507 -0.00592 -0.00085 1.94132 A4 1.87712 0.00012 0.00062 0.00409 0.00468 1.88180 A5 1.96525 0.00070 0.00162 0.00243 0.00400 1.96925 A6 1.81608 0.00014 -0.00448 0.01042 0.00593 1.82201 A7 1.89832 -0.00022 0.00083 -0.00659 -0.00575 1.89257 A8 1.97803 0.00019 -0.00177 -0.00073 -0.00250 1.97553 A9 1.86045 -0.00021 -0.00089 -0.00070 -0.00161 1.85884 A10 1.91888 -0.00014 0.00107 0.00224 0.00330 1.92217 A11 1.93216 0.00028 0.00310 0.00631 0.00941 1.94158 A12 1.87538 0.00012 -0.00226 -0.00021 -0.00252 1.87286 A13 2.00406 -0.00040 -0.00064 -0.00002 -0.00067 2.00338 A14 1.91977 0.00012 -0.00106 -0.00456 -0.00562 1.91415 A15 1.93123 -0.00003 -0.00014 -0.00051 -0.00067 1.93055 A16 1.90747 0.00007 -0.00035 0.00098 0.00063 1.90810 A17 1.92103 0.00012 -0.00052 -0.00063 -0.00115 1.91988 A18 1.99566 -0.00011 0.00165 0.00139 0.00304 1.99870 A19 1.87288 -0.00007 0.00020 -0.00007 0.00013 1.87301 A20 1.88800 0.00005 0.00068 -0.00009 0.00058 1.88858 A21 1.87463 -0.00007 -0.00172 -0.00168 -0.00340 1.87123 A22 1.91966 0.00055 0.00052 0.00257 0.00307 1.92273 A23 1.94512 0.00002 0.00034 0.00498 0.00531 1.95042 A24 1.94913 -0.00045 -0.00279 -0.00587 -0.00866 1.94047 A25 1.86499 -0.00025 0.00128 0.00283 0.00407 1.86906 A26 1.89096 -0.00014 0.00090 -0.00011 0.00079 1.89175 A27 1.89120 0.00027 -0.00005 -0.00422 -0.00427 1.88693 A28 2.11033 0.00012 0.00144 0.01149 0.01286 2.12319 A29 2.10197 0.00001 -0.00233 -0.01410 -0.01652 2.08545 A30 2.07053 -0.00013 0.00099 0.00301 0.00398 2.07451 A31 2.10604 0.00004 -0.00065 -0.00205 -0.00271 2.10332 A32 2.07404 -0.00007 -0.00011 0.00262 0.00244 2.07648 A33 2.10301 0.00002 0.00074 -0.00072 -0.00004 2.10297 A34 2.10000 0.00001 0.00008 0.00018 0.00028 2.10028 A35 2.08814 -0.00003 -0.00037 -0.00022 -0.00060 2.08754 A36 2.09503 0.00001 0.00028 0.00003 0.00031 2.09533 A37 2.08444 0.00007 0.00025 0.00111 0.00135 2.08579 A38 2.09978 0.00000 -0.00022 -0.00083 -0.00104 2.09873 A39 2.09895 -0.00007 -0.00004 -0.00029 -0.00032 2.09862 A40 2.09696 -0.00001 -0.00010 -0.00156 -0.00166 2.09529 A41 2.09748 -0.00008 0.00010 -0.00041 -0.00031 2.09717 A42 2.08875 0.00009 0.00000 0.00196 0.00196 2.09071 A43 2.10833 0.00001 -0.00057 -0.00073 -0.00127 2.10706 A44 2.09445 -0.00017 -0.00124 -0.00448 -0.00573 2.08872 A45 2.08039 0.00016 0.00181 0.00518 0.00697 2.08737 A46 1.87808 0.00101 -0.00285 0.00495 0.00210 1.88018 D1 -3.06667 0.00009 -0.00135 0.00952 0.00816 -3.05852 D2 -0.92676 -0.00012 -0.00057 0.00709 0.00652 -0.92024 D3 1.13260 -0.00001 -0.00496 0.00596 0.00099 1.13359 D4 1.14692 0.00006 -0.00006 0.00947 0.00941 1.15633 D5 -2.99635 -0.00015 0.00073 0.00705 0.00777 -2.98858 D6 -0.93699 -0.00003 -0.00367 0.00592 0.00224 -0.93474 D7 -0.82682 0.00018 0.00321 -0.00050 0.00272 -0.82410 D8 1.31309 -0.00003 0.00400 -0.00293 0.00108 1.31418 D9 -2.91073 0.00008 -0.00040 -0.00406 -0.00444 -2.91517 D10 2.15186 -0.00045 -0.01645 -0.17357 -0.19000 1.96186 D11 -1.01880 -0.00040 -0.01283 -0.15711 -0.16996 -1.18876 D12 -2.06663 -0.00044 -0.01865 -0.17531 -0.19396 -2.26059 D13 1.04589 -0.00038 -0.01503 -0.15885 -0.17392 0.87197 D14 -0.07609 0.00018 -0.02283 -0.15901 -0.18179 -0.25789 D15 3.03643 0.00023 -0.01920 -0.14254 -0.16175 2.87468 D16 -0.67141 0.00042 0.00809 0.09867 0.10675 -0.56466 D17 1.57779 -0.00004 0.01036 0.08229 0.09265 1.67044 D18 -2.67797 0.00053 0.00926 0.09442 0.10370 -2.57427 D19 -2.58019 -0.00003 -0.00642 -0.03533 -0.04175 -2.62195 D20 -0.38844 -0.00027 -0.00800 -0.03982 -0.04780 -0.43624 D21 1.52778 -0.00003 -0.00547 -0.03146 -0.03692 1.49086 D22 -2.56365 -0.00027 -0.00705 -0.03594 -0.04297 -2.60662 D23 -0.54163 -0.00025 -0.00526 -0.03650 -0.04178 -0.58341 D24 1.65013 -0.00050 -0.00684 -0.04098 -0.04783 1.60230 D25 -3.06690 0.00001 -0.00676 0.01310 0.00635 -3.06056 D26 -1.00183 0.00007 -0.00462 0.02139 0.01678 -0.98504 D27 1.11615 0.00011 -0.00641 0.01535 0.00895 1.12510 D28 -0.93843 -0.00024 -0.00612 0.00572 -0.00041 -0.93884 D29 1.12665 -0.00019 -0.00399 0.01400 0.01003 1.13668 D30 -3.03856 -0.00014 -0.00578 0.00797 0.00219 -3.03636 D31 1.16561 0.00009 -0.00311 0.01453 0.01139 1.17700 D32 -3.05250 0.00014 -0.00098 0.02281 0.02183 -3.03067 D33 -0.93452 0.00019 -0.00277 0.01677 0.01399 -0.92052 D34 3.07270 0.00000 0.00356 0.02618 0.02975 3.10245 D35 -1.15783 0.00003 0.00329 0.02631 0.02960 -1.12822 D36 0.95382 -0.00005 0.00182 0.02462 0.02643 0.98025 D37 0.88692 0.00017 0.00563 0.03280 0.03843 0.92534 D38 2.93957 0.00020 0.00535 0.03292 0.03828 2.97785 D39 -1.23197 0.00012 0.00388 0.03123 0.03511 -1.19686 D40 3.12577 0.00011 0.00295 0.01856 0.02169 -3.13572 D41 -0.00099 0.00020 0.00674 0.03039 0.03729 0.03630 D42 0.01273 0.00005 -0.00053 0.00267 0.00211 0.01484 D43 -3.11403 0.00014 0.00325 0.01450 0.01771 -3.09632 D44 -3.12563 -0.00010 -0.00317 -0.01903 -0.02205 3.13550 D45 0.01059 -0.00015 -0.00331 -0.02296 -0.02613 -0.01555 D46 -0.01245 -0.00004 0.00038 -0.00279 -0.00241 -0.01487 D47 3.12377 -0.00010 0.00025 -0.00672 -0.00650 3.11727 D48 -0.00487 -0.00002 0.00050 -0.00011 0.00043 -0.00444 D49 -3.14000 -0.00002 0.00107 0.00166 0.00272 -3.13728 D50 3.12164 -0.00011 -0.00335 -0.01211 -0.01538 3.10626 D51 -0.01349 -0.00011 -0.00279 -0.01035 -0.01309 -0.02658 D52 -0.00353 -0.00003 -0.00029 -0.00237 -0.00267 -0.00620 D53 -3.13774 -0.00001 -0.00046 -0.00005 -0.00052 -3.13827 D54 3.13158 -0.00003 -0.00086 -0.00414 -0.00498 3.12660 D55 -0.00264 -0.00001 -0.00103 -0.00182 -0.00283 -0.00547 D56 0.00382 0.00004 0.00014 0.00225 0.00237 0.00619 D57 -3.13477 0.00007 0.00005 0.00495 0.00502 -3.12975 D58 3.13803 0.00002 0.00030 -0.00007 0.00022 3.13825 D59 -0.00055 0.00005 0.00022 0.00263 0.00286 0.00231 D60 0.00428 -0.00001 -0.00019 0.00032 0.00015 0.00442 D61 -3.13199 0.00005 -0.00005 0.00425 0.00426 -3.12772 D62 -3.14031 -0.00004 -0.00011 -0.00237 -0.00249 3.14039 D63 0.00661 0.00002 0.00003 0.00155 0.00163 0.00824 Item Value Threshold Converged? Maximum Force 0.001015 0.000450 NO RMS Force 0.000258 0.000300 YES Maximum Displacement 0.413155 0.001800 NO RMS Displacement 0.126650 0.001200 NO Predicted change in Energy=-2.303385D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012900 -0.270679 0.029612 2 6 0 -0.055855 0.129928 1.529374 3 7 0 1.312871 0.178389 2.060491 4 6 0 1.429073 -0.135171 3.475489 5 1 0 2.484129 -0.112091 3.766195 6 1 0 0.910002 0.623662 4.071316 7 1 0 1.012382 -1.119359 3.763601 8 1 0 1.915211 -0.426486 1.509437 9 6 0 -0.761285 1.471754 1.764492 10 1 0 -0.709574 1.744646 2.822474 11 1 0 -0.288709 2.284209 1.198494 12 1 0 -1.814390 1.421288 1.472131 13 1 0 -0.654345 -0.649237 2.035320 14 6 0 -1.347447 -0.239618 -0.655266 15 6 0 -1.647307 0.696623 -1.646981 16 6 0 -2.906228 0.708076 -2.255025 17 6 0 -3.877837 -0.220821 -1.881234 18 6 0 -3.581315 -1.169665 -0.898158 19 6 0 -2.324763 -1.179131 -0.293005 20 1 0 -2.097633 -1.928579 0.461513 21 1 0 -4.326095 -1.904739 -0.606893 22 1 0 -4.854100 -0.212588 -2.356625 23 1 0 -3.122362 1.440317 -3.027752 24 1 0 -0.879656 1.395984 -1.958315 25 1 0 0.386589 -1.302931 -0.011700 26 8 0 0.999175 0.491464 -0.663878 27 1 0 1.035966 1.370065 -0.253647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553866 0.000000 3 N 2.452765 1.468961 0.000000 4 C 3.727999 2.462245 1.453975 0.000000 5 H 4.482653 3.393149 2.089414 1.094617 0.000000 6 H 4.235565 2.763715 2.098568 1.095569 1.764174 7 H 3.957512 2.773737 2.162182 1.106918 1.783434 8 H 2.415149 2.048193 1.016045 2.046107 2.348503 9 C 2.577838 1.534083 2.462221 3.210512 4.128934 10 H 3.519032 2.169509 2.669094 2.921293 3.812850 11 H 2.825722 2.191946 2.782548 3.740171 4.474815 12 H 2.877951 2.182506 3.416244 4.117773 5.107959 13 H 2.147414 1.105110 2.134371 2.584373 3.624152 14 C 1.523341 2.564650 3.824573 4.978264 5.852056 15 C 2.550083 3.597651 4.772480 6.032884 6.857496 16 C 3.833906 4.772898 6.058468 7.234963 8.123036 17 C 4.334934 5.134474 6.529932 7.540896 8.507637 18 C 3.819334 4.473334 5.875705 6.730747 7.724264 19 C 2.528643 3.191026 4.540285 5.420580 6.382878 20 H 2.718368 3.089763 4.315969 4.973733 5.934063 21 H 4.679975 5.190227 6.576648 7.274557 8.289550 22 H 5.420811 6.183968 7.595743 8.573086 9.557648 23 H 4.701579 5.646945 6.866875 8.092581 8.944296 24 H 2.743406 3.800727 4.737142 6.099254 6.808771 25 H 1.098587 2.150291 2.710403 3.822424 4.482217 26 O 1.426369 2.460519 2.760182 4.208544 4.711148 27 H 1.954211 2.430880 2.617632 4.040634 4.522510 6 7 8 9 10 6 H 0.000000 7 H 1.772933 0.000000 8 H 2.945586 2.525159 0.000000 9 C 2.972187 3.722392 3.291201 0.000000 10 H 2.332217 3.471797 3.650668 1.093833 0.000000 11 H 3.528091 4.456106 3.507394 1.097162 1.762261 12 H 3.848932 4.438058 4.162401 1.094098 1.774431 13 H 2.865786 2.446620 2.632259 2.140885 2.520583 14 C 5.308663 5.086170 3.919923 3.021194 4.054487 15 C 6.264508 6.296518 4.890387 3.608880 4.685480 16 C 7.388729 7.410727 6.221308 4.619578 5.628566 17 C 7.685662 7.522352 6.715531 5.086160 6.002152 18 C 6.934235 6.544966 6.046538 4.692480 5.530209 19 C 5.723728 5.253205 4.668260 3.702020 4.567660 20 H 5.347006 4.607691 4.411048 3.878898 4.581859 21 H 7.462919 6.943873 6.754109 5.452710 6.177199 22 H 8.674249 8.526137 7.798446 6.047458 6.915991 23 H 8.205099 8.352875 7.031940 5.342403 6.335559 24 H 6.336861 6.530474 4.812274 3.725459 4.796503 25 H 4.544969 3.831216 2.327810 3.488747 4.303701 26 O 4.737878 4.711422 2.530820 3.155498 4.079821 27 H 4.390704 4.726105 2.666296 2.704318 3.556647 11 12 13 14 15 11 H 0.000000 12 H 1.774039 0.000000 13 H 3.072307 2.439253 0.000000 14 C 3.305610 2.739063 2.808457 0.000000 15 C 3.530290 3.206543 4.044336 1.396410 0.000000 16 C 4.611116 3.948730 5.031931 2.426345 1.398117 17 C 5.351798 4.266075 5.090563 2.811800 2.423188 18 C 5.212144 3.931072 4.176516 2.431902 2.790009 19 C 4.285418 3.184080 2.914135 1.403233 2.410529 20 H 4.643590 3.510439 2.489310 2.159297 3.397091 21 H 6.091567 4.657623 4.694606 3.412816 3.876180 22 H 6.302037 5.154490 6.092437 3.897687 3.407899 23 H 5.157800 4.686161 6.007665 3.406052 2.152997 24 H 3.332208 3.555606 4.492529 2.142886 1.084123 25 H 3.845539 3.803608 2.387708 2.133470 3.287718 26 O 2.888080 3.652842 3.364669 2.457884 2.830627 27 H 2.167749 3.332486 3.489140 2.903969 3.097557 16 17 18 19 20 16 C 0.000000 17 C 1.395204 0.000000 18 C 2.413036 1.398095 0.000000 19 C 2.783733 2.419270 1.394712 0.000000 20 H 3.871092 3.402062 2.150806 1.087455 0.000000 21 H 3.399877 2.158810 1.086217 2.151828 2.471458 22 H 2.156884 1.085888 2.159422 3.404449 4.299376 23 H 1.086277 2.155139 3.399679 3.869949 4.957267 24 H 2.160613 3.407211 3.873687 3.390104 4.288561 25 H 4.463104 4.780319 4.067902 2.728716 2.605135 26 O 4.222658 5.076864 4.878025 3.738583 4.088195 27 H 4.470418 5.415294 5.308945 4.218346 4.605643 21 22 23 24 25 21 H 0.000000 22 H 2.490728 0.000000 23 H 4.301038 2.486246 0.000000 24 H 4.959744 4.306084 2.485033 0.000000 25 H 4.788091 5.844000 5.379100 3.560454 0.000000 26 O 5.839824 6.133670 4.845131 2.454329 2.005107 27 H 6.292918 6.451370 4.999228 2.564405 2.761365 26 27 26 O 0.000000 27 H 0.970351 0.000000 Stoichiometry C10H15NO Framework group C1[X(C10H15NO)] Deg. of freedom 75 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 0.549645 0.462641 -0.725526 2 6 0 1.562655 -0.332616 0.143886 3 7 0 2.918471 0.127258 -0.184935 4 6 0 3.957776 -0.877285 -0.027518 5 1 0 4.919971 -0.453952 -0.332734 6 1 0 4.046670 -1.162513 1.026529 7 1 0 3.789833 -1.806415 -0.605255 8 1 0 2.930899 0.510393 -1.125893 9 6 0 1.307814 -0.191002 1.650011 10 1 0 2.093948 -0.700204 2.214967 11 1 0 1.312529 0.859616 1.966151 12 1 0 0.344026 -0.626300 1.930511 13 1 0 1.428046 -1.398871 -0.113503 14 6 0 -0.900897 0.147290 -0.383401 15 6 0 -1.738063 1.097272 0.205367 16 6 0 -3.063834 0.779961 0.515808 17 6 0 -3.568578 -0.490221 0.235694 18 6 0 -2.740634 -1.443053 -0.365380 19 6 0 -1.418431 -1.124203 -0.674140 20 1 0 -0.784741 -1.866708 -1.153392 21 1 0 -3.125833 -2.431633 -0.598187 22 1 0 -4.599396 -0.734139 0.474591 23 1 0 -3.703341 1.531511 0.969903 24 1 0 -1.352667 2.093273 0.391848 25 1 0 0.720318 0.168287 -1.770093 26 8 0 0.832941 1.860365 -0.700214 27 1 0 1.202202 2.071227 0.172004 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0525813 0.5048613 0.4666520 Standard basis: 6-31G(d) (6D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 396 primitive gaussians, 210 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 703.2105418810 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 210 RedAO= T EigKep= 4.65D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "/scratch/webmo-13362/379058/Gau-26602.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999462 0.032395 -0.000087 0.005093 Ang= 3.76 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. Keep R1 ints in memory in canonical form, NReq=250284922. 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) = -520.049001249 A.U. after 12 cycles NFock= 12 Conv=0.72D-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 0.001465586 0.000989255 -0.000014735 2 6 0.000888777 -0.000429277 -0.000660930 3 7 -0.001200468 0.001513463 -0.002262244 4 6 -0.000046349 -0.000196111 0.001299639 5 1 0.000269946 -0.000015274 0.000162707 6 1 0.000058387 0.000279052 0.000175232 7 1 -0.000024178 -0.000126944 -0.000438507 8 1 0.000371039 -0.000981432 0.000494509 9 6 -0.000799332 0.000581663 -0.000488355 10 1 -0.000189258 0.000503688 0.000362529 11 1 0.000515424 0.000013572 0.000287184 12 1 0.000013474 0.000018112 0.000543920 13 1 0.000109814 -0.001028418 -0.000186938 14 6 -0.000550074 -0.002333829 0.000962631 15 6 -0.001223313 -0.000424920 -0.000778217 16 6 0.000759990 -0.000543477 0.000793166 17 6 0.001051966 -0.000092763 0.000686272 18 6 0.000586686 0.000861959 -0.000177351 19 6 -0.000562699 0.001370796 -0.001337221 20 1 0.000004521 -0.000400852 0.000368980 21 1 -0.000417137 -0.000397918 0.000038763 22 1 -0.000554469 -0.000079907 -0.000224373 23 1 -0.000165319 0.000404343 -0.000372745 24 1 0.000384706 0.000545810 -0.000054262 25 1 -0.000273534 -0.000959155 0.000537814 26 8 -0.001641585 0.001315588 -0.000102858 27 1 0.001167396 -0.000387025 0.000385388 ------------------------------------------------------------------- Cartesian Forces: Max 0.002333829 RMS 0.000758273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001787228 RMS 0.000416373 Search for a local minimum. Step number 10 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 DE= -3.18D-04 DEPred=-2.30D-04 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 4.98D-01 DXNew= 4.2178D+00 1.4925D+00 Trust test= 1.38D+00 RLast= 4.98D-01 DXMaxT set to 2.51D+00 ITU= 1 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00099 0.00259 0.00574 0.00623 0.01000 Eigenvalues --- 0.01238 0.01838 0.02526 0.02715 0.02830 Eigenvalues --- 0.02844 0.02858 0.02865 0.02869 0.02874 Eigenvalues --- 0.02880 0.04005 0.04860 0.04941 0.05404 Eigenvalues --- 0.05532 0.06011 0.06341 0.07048 0.07658 Eigenvalues --- 0.08322 0.11693 0.14986 0.15814 0.15961 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16024 Eigenvalues --- 0.16062 0.16147 0.16316 0.16855 0.17139 Eigenvalues --- 0.19589 0.20703 0.21701 0.22003 0.22371 Eigenvalues --- 0.23266 0.23633 0.27656 0.28937 0.29269 Eigenvalues --- 0.30513 0.32007 0.32167 0.32203 0.32217 Eigenvalues --- 0.32232 0.32352 0.32486 0.32748 0.33199 Eigenvalues --- 0.33262 0.33392 0.33681 0.34984 0.38576 Eigenvalues --- 0.39466 0.44188 0.44914 0.50345 0.50460 Eigenvalues --- 0.55946 0.56516 0.56975 0.58761 0.60038 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-5.67686590D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.22997 -0.30356 0.07359 Iteration 1 RMS(Cart)= 0.08893895 RMS(Int)= 0.00258191 Iteration 2 RMS(Cart)= 0.00358482 RMS(Int)= 0.00001796 Iteration 3 RMS(Cart)= 0.00000491 RMS(Int)= 0.00001766 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001766 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93638 -0.00065 0.00049 0.00077 0.00126 2.93764 R2 2.87870 0.00063 -0.00118 -0.00332 -0.00450 2.87419 R3 2.07603 0.00079 0.00009 0.00042 0.00052 2.07655 R4 2.69545 0.00003 0.00010 -0.00038 -0.00028 2.69517 R5 2.77593 -0.00073 0.00012 0.00029 0.00041 2.77634 R6 2.89900 0.00130 -0.00038 0.00242 0.00204 2.90104 R7 2.08836 0.00058 -0.00008 0.00057 0.00049 2.08885 R8 2.74761 0.00120 -0.00046 0.00198 0.00153 2.74914 R9 1.92005 0.00054 0.00005 0.00122 0.00127 1.92132 R10 2.06853 0.00030 0.00001 -0.00006 -0.00004 2.06848 R11 2.07032 0.00026 -0.00009 -0.00021 -0.00030 2.07002 R12 2.09177 0.00001 0.00005 -0.00039 -0.00034 2.09143 R13 2.06704 0.00047 -0.00014 -0.00018 -0.00031 2.06673 R14 2.07334 0.00009 0.00005 -0.00065 -0.00060 2.07273 R15 2.06755 -0.00016 0.00001 -0.00088 -0.00087 2.06668 R16 2.63883 0.00052 -0.00092 -0.00053 -0.00144 2.63739 R17 2.65173 -0.00062 0.00053 0.00124 0.00178 2.65351 R18 2.64206 -0.00100 0.00067 0.00089 0.00156 2.64362 R19 2.04870 0.00064 0.00009 0.00057 0.00065 2.04935 R20 2.63655 -0.00047 -0.00012 -0.00017 -0.00030 2.63626 R21 2.05277 0.00057 -0.00004 0.00006 0.00003 2.05279 R22 2.64202 -0.00073 0.00059 0.00130 0.00188 2.64389 R23 2.05203 0.00060 -0.00003 0.00006 0.00002 2.05205 R24 2.63562 -0.00046 -0.00022 -0.00042 -0.00063 2.63499 R25 2.05265 0.00057 -0.00002 0.00007 0.00004 2.05269 R26 2.05499 0.00053 0.00007 0.00029 0.00036 2.05536 R27 1.83370 -0.00015 0.00007 0.00070 0.00077 1.83447 A1 1.97052 0.00048 -0.00221 -0.00595 -0.00817 1.96235 A2 1.86878 -0.00018 0.00027 -0.00272 -0.00246 1.86631 A3 1.94132 -0.00047 -0.00146 0.00229 0.00081 1.94213 A4 1.88180 -0.00026 0.00092 -0.00088 0.00001 1.88180 A5 1.96925 -0.00014 0.00051 0.00015 0.00063 1.96988 A6 1.82201 0.00057 0.00248 0.00794 0.01042 1.83242 A7 1.89257 0.00006 -0.00153 -0.00285 -0.00438 1.88819 A8 1.97553 0.00043 -0.00013 0.00075 0.00061 1.97614 A9 1.85884 -0.00035 -0.00015 -0.00446 -0.00458 1.85425 A10 1.92217 -0.00054 0.00049 -0.00225 -0.00178 1.92040 A11 1.94158 0.00012 0.00139 0.00749 0.00887 1.95044 A12 1.87286 0.00030 -0.00001 0.00164 0.00162 1.87448 A13 2.00338 -0.00023 0.00001 -0.00221 -0.00224 2.00115 A14 1.91415 0.00035 -0.00103 -0.00289 -0.00396 1.91018 A15 1.93055 -0.00042 -0.00012 -0.00705 -0.00720 1.92335 A16 1.90810 0.00021 0.00023 0.00158 0.00181 1.90991 A17 1.91988 0.00018 -0.00014 -0.00014 -0.00028 1.91960 A18 1.99870 -0.00068 0.00029 -0.00176 -0.00148 1.99722 A19 1.87301 -0.00012 -0.00002 -0.00016 -0.00018 1.87283 A20 1.88858 0.00014 -0.00004 0.00141 0.00137 1.88995 A21 1.87123 0.00031 -0.00035 -0.00087 -0.00122 1.87001 A22 1.92273 0.00055 0.00058 0.00230 0.00288 1.92561 A23 1.95042 -0.00044 0.00113 -0.00073 0.00040 1.95082 A24 1.94047 0.00027 -0.00129 -0.00165 -0.00294 1.93753 A25 1.86906 -0.00027 0.00062 -0.00132 -0.00071 1.86835 A26 1.89175 -0.00046 -0.00004 -0.00102 -0.00106 1.89068 A27 1.88693 0.00032 -0.00097 0.00242 0.00145 1.88838 A28 2.12319 -0.00129 0.00260 0.00042 0.00294 2.12613 A29 2.08545 0.00179 -0.00322 -0.00153 -0.00482 2.08063 A30 2.07451 -0.00049 0.00067 0.00123 0.00187 2.07638 A31 2.10332 0.00025 -0.00046 -0.00070 -0.00114 2.10218 A32 2.07648 -0.00011 0.00059 -0.00025 0.00032 2.07681 A33 2.10297 -0.00013 -0.00019 0.00085 0.00064 2.10361 A34 2.10028 -0.00008 0.00004 -0.00036 -0.00032 2.09997 A35 2.08754 0.00008 -0.00005 -0.00008 -0.00013 2.08741 A36 2.09533 0.00001 0.00000 0.00045 0.00044 2.09577 A37 2.08579 0.00008 0.00025 0.00102 0.00126 2.08705 A38 2.09873 0.00005 -0.00019 -0.00018 -0.00036 2.09837 A39 2.09862 -0.00013 -0.00007 -0.00084 -0.00090 2.09772 A40 2.09529 0.00007 -0.00036 -0.00068 -0.00104 2.09425 A41 2.09717 -0.00013 -0.00010 -0.00055 -0.00065 2.09652 A42 2.09071 0.00006 0.00045 0.00122 0.00167 2.09238 A43 2.10706 0.00018 -0.00015 -0.00052 -0.00065 2.10640 A44 2.08872 0.00003 -0.00101 -0.00319 -0.00420 2.08452 A45 2.08737 -0.00020 0.00115 0.00371 0.00485 2.09222 A46 1.88018 0.00088 0.00120 0.00300 0.00419 1.88437 D1 -3.05852 0.00020 0.00221 0.01388 0.01609 -3.04243 D2 -0.92024 -0.00016 0.00164 0.00945 0.01109 -0.90916 D3 1.13359 0.00022 0.00147 0.00902 0.01048 1.14407 D4 1.15633 0.00036 0.00218 0.02016 0.02233 1.17866 D5 -2.98858 0.00000 0.00160 0.01573 0.01733 -2.97125 D6 -0.93474 0.00039 0.00143 0.01530 0.01672 -0.91802 D7 -0.82410 0.00002 -0.00018 0.01111 0.01095 -0.81315 D8 1.31418 -0.00034 -0.00075 0.00668 0.00594 1.32012 D9 -2.91517 0.00004 -0.00092 0.00626 0.00534 -2.90984 D10 1.96186 -0.00002 -0.03958 -0.08559 -0.12516 1.83670 D11 -1.18876 0.00006 -0.03588 -0.06946 -0.10535 -1.29411 D12 -2.26059 -0.00013 -0.03994 -0.09303 -0.13296 -2.39355 D13 0.87197 -0.00005 -0.03624 -0.07690 -0.11315 0.75882 D14 -0.25789 0.00033 -0.03610 -0.08383 -0.11992 -0.37780 D15 2.87468 0.00041 -0.03240 -0.06770 -0.10011 2.77457 D16 -0.56466 0.00061 0.02253 0.13176 0.15431 -0.41036 D17 1.67044 0.00076 0.01872 0.12571 0.14440 1.81484 D18 -2.57427 0.00072 0.02153 0.12951 0.15105 -2.42323 D19 -2.62195 0.00014 -0.00800 -0.03549 -0.04348 -2.66543 D20 -0.43624 -0.00031 -0.00899 -0.04899 -0.05797 -0.49422 D21 1.49086 -0.00008 -0.00712 -0.03304 -0.04016 1.45070 D22 -2.60662 -0.00053 -0.00812 -0.04654 -0.05466 -2.66128 D23 -0.58341 -0.00018 -0.00830 -0.03836 -0.04667 -0.63009 D24 1.60230 -0.00063 -0.00929 -0.05186 -0.06117 1.54113 D25 -3.06056 0.00007 0.00315 0.00146 0.00461 -3.05595 D26 -0.98504 -0.00018 0.00501 0.00086 0.00588 -0.97917 D27 1.12510 0.00012 0.00366 0.00229 0.00595 1.13105 D28 -0.93884 0.00006 0.00144 -0.00334 -0.00190 -0.94074 D29 1.13668 -0.00020 0.00330 -0.00394 -0.00063 1.13604 D30 -3.03636 0.00010 0.00195 -0.00250 -0.00056 -3.03692 D31 1.17700 0.00007 0.00340 0.00546 0.00885 1.18585 D32 -3.03067 -0.00019 0.00526 0.00485 0.01012 -3.02055 D33 -0.92052 0.00011 0.00391 0.00629 0.01020 -0.91033 D34 3.10245 -0.00013 0.00595 0.00735 0.01331 3.11576 D35 -1.12822 -0.00006 0.00599 0.00801 0.01401 -1.11422 D36 0.98025 0.00001 0.00562 0.00555 0.01119 0.99144 D37 0.92534 -0.00008 0.00743 0.01877 0.02619 0.95153 D38 2.97785 -0.00001 0.00747 0.01943 0.02689 3.00474 D39 -1.19686 0.00006 0.00710 0.01697 0.02407 -1.17279 D40 -3.13572 0.00012 0.00425 0.01642 0.02074 -3.11498 D41 0.03630 -0.00002 0.00689 0.02003 0.02699 0.06329 D42 0.01484 0.00002 0.00062 0.00041 0.00101 0.01586 D43 -3.09632 -0.00011 0.00326 0.00402 0.00726 -3.08906 D44 3.13550 -0.00011 -0.00428 -0.01671 -0.02094 3.11456 D45 -0.01555 -0.00006 -0.00518 -0.01639 -0.02153 -0.03708 D46 -0.01487 -0.00003 -0.00065 -0.00104 -0.00169 -0.01656 D47 3.11727 0.00001 -0.00156 -0.00072 -0.00229 3.11499 D48 -0.00444 -0.00001 -0.00003 0.00065 0.00063 -0.00381 D49 -3.13728 -0.00006 0.00036 -0.00009 0.00027 -3.13701 D50 3.10626 0.00013 -0.00270 -0.00304 -0.00572 3.10054 D51 -0.02658 0.00008 -0.00231 -0.00378 -0.00608 -0.03266 D52 -0.00620 0.00000 -0.00054 -0.00106 -0.00161 -0.00781 D53 -3.13827 0.00000 -0.00001 -0.00050 -0.00051 -3.13878 D54 3.12660 0.00005 -0.00093 -0.00033 -0.00125 3.12535 D55 -0.00547 0.00006 -0.00039 0.00024 -0.00015 -0.00561 D56 0.00619 0.00000 0.00051 0.00043 0.00094 0.00713 D57 -3.12975 0.00003 0.00114 0.00268 0.00383 -3.12593 D58 3.13825 -0.00001 -0.00003 -0.00013 -0.00016 3.13809 D59 0.00231 0.00003 0.00060 0.00212 0.00273 0.00504 D60 0.00442 0.00003 0.00008 0.00062 0.00071 0.00513 D61 -3.12772 -0.00002 0.00099 0.00034 0.00136 -3.12637 D62 3.14039 -0.00001 -0.00055 -0.00163 -0.00218 3.13821 D63 0.00824 -0.00006 0.00037 -0.00191 -0.00153 0.00670 Item Value Threshold Converged? Maximum Force 0.001787 0.000450 NO RMS Force 0.000416 0.000300 NO Maximum Displacement 0.306682 0.001800 NO RMS Displacement 0.089272 0.001200 NO Predicted change in Energy=-1.750369D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011411 -0.321172 0.025380 2 6 0 -0.059936 0.117974 1.514889 3 7 0 1.309391 0.164842 2.045191 4 6 0 1.412982 -0.058951 3.478920 5 1 0 2.466006 -0.032066 3.776500 6 1 0 0.900600 0.743232 4.021033 7 1 0 0.978542 -1.016072 3.825402 8 1 0 1.889868 -0.501884 1.542955 9 6 0 -0.747445 1.476165 1.713327 10 1 0 -0.694844 1.778903 2.762940 11 1 0 -0.264139 2.266493 1.126078 12 1 0 -1.800329 1.429099 1.421328 13 1 0 -0.673768 -0.641943 2.032170 14 6 0 -1.344994 -0.269039 -0.660738 15 6 0 -1.672572 0.739977 -1.567607 16 6 0 -2.940177 0.778185 -2.158161 17 6 0 -3.890284 -0.195737 -1.850057 18 6 0 -3.564886 -1.218492 -0.952542 19 6 0 -2.300472 -1.254841 -0.365837 20 1 0 -2.044683 -2.058727 0.320688 21 1 0 -4.292959 -1.989585 -0.717511 22 1 0 -4.872900 -0.166143 -2.311327 23 1 0 -3.179029 1.567300 -2.865463 24 1 0 -0.918800 1.473027 -1.833197 25 1 0 0.353268 -1.365459 0.015640 26 8 0 1.017489 0.402928 -0.680022 27 1 0 1.172057 1.237295 -0.208519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554534 0.000000 3 N 2.449612 1.469175 0.000000 4 C 3.736321 2.461342 1.454782 0.000000 5 H 4.492162 3.393786 2.091402 1.094594 0.000000 6 H 4.229522 2.755782 2.098952 1.095409 1.763910 7 H 3.982260 2.775422 2.161752 1.106738 1.784155 8 H 2.421630 2.046155 1.016719 2.042442 2.354015 9 C 2.579815 1.535164 2.461763 3.184547 4.105814 10 H 3.521838 2.172424 2.671576 2.886739 3.781254 11 H 2.825504 2.192945 2.781673 3.708947 4.445425 12 H 2.880021 2.181002 3.414368 4.095527 5.087578 13 H 2.144661 1.105370 2.141026 2.605281 3.643187 14 C 1.520958 2.556268 3.815241 4.978688 5.853969 15 C 2.549400 3.534015 4.719660 5.968781 6.803187 16 C 3.832533 4.714123 6.008593 7.171294 8.068675 17 C 4.330846 5.108115 6.506889 7.519397 8.490427 18 C 3.814632 4.489881 5.887155 6.764728 7.755198 19 C 2.523806 3.231370 4.567239 5.477413 6.432220 20 H 2.708104 3.178578 4.378125 5.092050 6.032935 21 H 4.675799 5.229140 6.607603 7.341331 8.349349 22 H 5.416709 6.155101 7.570306 8.546974 9.536202 23 H 4.701299 5.569270 6.799068 7.998903 8.862283 24 H 2.745679 3.712613 4.660266 6.000229 6.722419 25 H 1.098861 2.149199 2.715707 3.850228 4.515049 26 O 1.426221 2.461642 2.751123 4.203159 4.706167 27 H 1.957199 2.396001 2.499645 3.916057 4.377894 6 7 8 9 10 6 H 0.000000 7 H 1.771863 0.000000 8 H 2.944458 2.510870 0.000000 9 C 2.928950 3.694744 3.301079 0.000000 10 H 2.280538 3.426504 3.656650 1.093666 0.000000 11 H 3.472421 4.427848 3.532342 1.096843 1.761411 12 H 3.811023 4.413679 4.166658 1.093638 1.773241 13 H 2.890142 2.466938 2.613652 2.143238 2.528827 14 C 5.290214 5.107086 3.921073 3.006490 4.042070 15 C 6.152570 6.260723 4.889662 3.487457 4.559491 16 C 7.275660 7.374194 6.218213 4.503740 5.500927 17 C 7.635702 7.522583 6.709428 5.036904 5.948932 18 C 6.966016 6.596397 6.041140 4.722924 5.570128 19 C 5.786518 5.326860 4.665768 3.767388 4.644448 20 H 5.497110 4.744475 4.404361 4.014689 4.744898 21 H 7.542888 7.026700 6.749098 5.521872 6.265898 22 H 8.617369 8.521807 7.791229 5.992862 6.854746 23 H 8.046508 8.290168 7.029181 5.185193 6.155881 24 H 6.173721 6.466472 4.815318 3.550663 4.611745 25 H 4.559531 3.876509 2.332293 3.488343 4.305021 26 O 4.714806 4.723762 2.553695 3.161479 4.084040 27 H 4.266955 4.624676 2.570536 2.726727 3.550807 11 12 13 14 15 11 H 0.000000 12 H 1.774339 0.000000 13 H 3.073727 2.435464 0.000000 14 C 3.284795 2.725069 2.800242 0.000000 15 C 3.401451 3.070006 3.983178 1.395647 0.000000 16 C 4.490263 3.812569 4.971141 2.425605 1.398941 17 C 5.298008 4.208321 5.061301 2.810401 2.423549 18 C 5.230747 3.969718 4.195173 2.431980 2.791910 19 C 4.332696 3.263072 2.961799 1.404176 2.412013 20 H 4.746211 3.665521 2.610719 2.157717 3.396596 21 H 6.143648 4.740806 4.740826 3.413795 3.878093 22 H 6.242928 5.090992 6.060121 3.896300 3.408266 23 H 4.991778 4.505162 5.928229 3.405384 2.153673 24 H 3.132966 3.372084 4.412958 2.142684 1.084469 25 H 3.847771 3.797827 2.375852 2.131600 3.323185 26 O 2.894381 3.661802 3.362751 2.456265 2.852689 27 H 2.214285 3.395330 3.458221 2.968011 3.191607 16 17 18 19 20 16 C 0.000000 17 C 1.395047 0.000000 18 C 2.414642 1.399088 0.000000 19 C 2.784751 2.419114 1.394376 0.000000 20 H 3.872295 3.404278 2.153630 1.087648 0.000000 21 H 3.400888 2.159328 1.086239 2.152563 2.477374 22 H 2.156533 1.085901 2.159778 3.404053 4.302114 23 H 1.086292 2.155281 3.401293 3.870978 4.958464 24 H 2.162029 3.408046 3.875771 3.391670 4.287204 25 H 4.490813 4.780880 4.038676 2.683300 2.514726 26 O 4.241324 5.080711 4.868412 3.722335 4.054389 27 H 4.574096 5.511400 5.387308 4.277143 4.635864 21 22 23 24 25 21 H 0.000000 22 H 2.490285 0.000000 23 H 4.301857 2.486180 0.000000 24 H 4.961793 4.307017 2.486583 0.000000 25 H 4.744942 5.845167 5.420236 3.618474 0.000000 26 O 5.824636 6.138541 4.872646 2.494822 2.013040 27 H 6.366964 6.552324 5.108836 2.658351 2.737698 26 27 26 O 0.000000 27 H 0.970759 0.000000 Stoichiometry C10H15NO Framework group C1[X(C10H15NO)] Deg. of freedom 75 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 0.549518 0.406790 -0.778384 2 6 0 1.547849 -0.338266 0.151564 3 7 0 2.908153 0.095315 -0.194927 4 6 0 3.947516 -0.882213 0.088897 5 1 0 4.917574 -0.483739 -0.224700 6 1 0 4.004029 -1.066186 1.167266 7 1 0 3.799856 -1.863032 -0.402080 8 1 0 2.938132 0.365181 -1.174718 9 6 0 1.282349 -0.094535 1.643821 10 1 0 2.060063 -0.567262 2.250283 11 1 0 1.288830 0.974552 1.888925 12 1 0 0.314752 -0.507534 1.942538 13 1 0 1.400943 -1.417235 -0.038400 14 6 0 -0.900793 0.133504 -0.410655 15 6 0 -1.685881 1.084366 0.243050 16 6 0 -3.007374 0.791022 0.596095 17 6 0 -3.556938 -0.455154 0.294135 18 6 0 -2.780820 -1.408781 -0.373459 19 6 0 -1.464142 -1.113709 -0.724993 20 1 0 -0.867032 -1.851219 -1.256515 21 1 0 -3.204475 -2.376620 -0.625884 22 1 0 -4.583713 -0.680344 0.566538 23 1 0 -3.607458 1.542863 1.100739 24 1 0 -1.267206 2.064774 0.442007 25 1 0 0.715707 0.026997 -1.796045 26 8 0 0.850040 1.799118 -0.850599 27 1 0 1.344900 2.040508 -0.051088 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0443844 0.5039711 0.4725385 Standard basis: 6-31G(d) (6D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 396 primitive gaussians, 210 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 703.8236213306 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 210 RedAO= T EigKep= 4.68D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "/scratch/webmo-13362/379058/Gau-26602.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999801 0.019484 -0.000474 0.004260 Ang= 2.29 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. Keep R1 ints in memory in canonical form, NReq=250284922. 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) = -520.049309076 A.U. after 12 cycles NFock= 12 Conv=0.53D-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 0.001885567 0.001299091 0.000775388 2 6 0.000110313 0.000259842 -0.001265761 3 7 -0.000954504 0.000927083 -0.002328679 4 6 -0.000256501 0.000158047 0.001962808 5 1 0.000303295 -0.000132095 0.000001648 6 1 0.000285024 0.000255027 0.000042197 7 1 0.000116079 -0.000101011 -0.000562502 8 1 0.000283411 -0.001015406 0.000633139 9 6 -0.000460426 0.000097497 -0.000280383 10 1 -0.000297223 0.000279817 0.000540654 11 1 0.000433691 -0.000225323 -0.000096560 12 1 -0.000041021 0.000212909 0.000508952 13 1 0.000453117 -0.000868639 0.000306798 14 6 -0.001022772 -0.003264489 0.001152673 15 6 -0.001645112 -0.000479657 -0.002027359 16 6 0.001691128 -0.000512814 0.001007413 17 6 0.000950983 -0.000760500 0.001121400 18 6 0.000307461 0.001294001 -0.000697528 19 6 0.000342831 0.002449121 -0.001421408 20 1 -0.000265949 -0.000499699 0.000415514 21 1 -0.000372030 -0.000374994 0.000093100 22 1 -0.000547404 -0.000078841 -0.000244947 23 1 -0.000197935 0.000371706 -0.000367732 24 1 0.000206998 0.000682300 0.000245108 25 1 -0.000294276 -0.001230086 0.000546837 26 8 -0.002104572 0.002588924 -0.000939488 27 1 0.001089828 -0.001331813 0.000878715 ------------------------------------------------------------------- Cartesian Forces: Max 0.003264489 RMS 0.000994815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002111433 RMS 0.000562633 Search for a local minimum. Step number 11 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 DE= -3.08D-04 DEPred=-1.75D-04 R= 1.76D+00 TightC=F SS= 1.41D+00 RLast= 4.15D-01 DXNew= 4.2178D+00 1.2453D+00 Trust test= 1.76D+00 RLast= 4.15D-01 DXMaxT set to 2.51D+00 ITU= 1 1 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00009 0.00256 0.00549 0.00631 0.01005 Eigenvalues --- 0.01268 0.02033 0.02588 0.02807 0.02827 Eigenvalues --- 0.02844 0.02863 0.02866 0.02872 0.02875 Eigenvalues --- 0.02915 0.04052 0.04957 0.05122 0.05410 Eigenvalues --- 0.05538 0.06124 0.06277 0.07187 0.07648 Eigenvalues --- 0.08290 0.11526 0.14955 0.15814 0.15993 Eigenvalues --- 0.15998 0.16000 0.16000 0.16010 0.16018 Eigenvalues --- 0.16083 0.16135 0.16194 0.16898 0.18118 Eigenvalues --- 0.19508 0.20905 0.21965 0.22033 0.22899 Eigenvalues --- 0.23325 0.23711 0.28149 0.28616 0.30338 Eigenvalues --- 0.31628 0.32041 0.32181 0.32201 0.32227 Eigenvalues --- 0.32239 0.32413 0.32664 0.33197 0.33260 Eigenvalues --- 0.33384 0.33585 0.34053 0.35865 0.38403 Eigenvalues --- 0.41745 0.44137 0.44949 0.50285 0.50522 Eigenvalues --- 0.56458 0.56618 0.57739 0.59679 0.63697 Eigenvalue 1 is 8.95D-05 Eigenvector: D16 D18 D17 D12 D10 1 -0.39998 -0.39272 -0.37810 0.29617 0.27875 D14 D13 D11 D15 D24 1 0.26531 0.25503 0.23761 0.22417 0.15056 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-1.71174291D-04. EnCoef did 100 forward-backward iterations DidBck=T Rises=F En-DIIS coefs: 0.79046 0.00000 0.00301 0.20653 Iteration 1 RMS(Cart)= 0.24593563 RMS(Int)= 0.61569638 Iteration 2 RMS(Cart)= 0.22920211 RMS(Int)= 0.54980030 Iteration 3 RMS(Cart)= 0.18987380 RMS(Int)= 0.48879770 Iteration 4 RMS(Cart)= 0.18022711 RMS(Int)= 0.43019080 Iteration 5 RMS(Cart)= 0.18312641 RMS(Int)= 0.37435999 Iteration 6 RMS(Cart)= 0.17427055 RMS(Int)= 0.32215450 Iteration 7 RMS(Cart)= 0.14244518 RMS(Int)= 0.27187170 Iteration 8 RMS(Cart)= 0.14162203 RMS(Int)= 0.22234609 Iteration 9 RMS(Cart)= 0.14243877 RMS(Int)= 0.17393913 Iteration 10 RMS(Cart)= 0.14288896 RMS(Int)= 0.12789837 Iteration 11 RMS(Cart)= 0.14317179 RMS(Int)= 0.08802067 Iteration 12 RMS(Cart)= 0.04428255 RMS(Int)= 0.05764478 Iteration 13 RMS(Cart)= 0.02801004 RMS(Int)= 0.02823006 Iteration 14 RMS(Cart)= 0.02575967 RMS(Int)= 0.00575270 Iteration 15 RMS(Cart)= 0.00246434 RMS(Int)= 0.00523289 Iteration 16 RMS(Cart)= 0.00001462 RMS(Int)= 0.00523288 Iteration 17 RMS(Cart)= 0.00000000 RMS(Int)= 0.00523288 Iteration 1 RMS(Cart)= 0.22218339 RMS(Int)= 0.61936852 Iteration 2 RMS(Cart)= 0.19915549 RMS(Int)= 0.57673522 Iteration 3 RMS(Cart)= 0.21176494 RMS(Int)= 0.52037659 Iteration 4 RMS(Cart)= 0.18521178 RMS(Int)= 0.46642037 Iteration 5 RMS(Cart)= 0.18364756 RMS(Int)= 0.41632524 Iteration 6 RMS(Cart)= 0.14497925 RMS(Int)= 0.36960729 Iteration 7 RMS(Cart)= 0.13840915 RMS(Int)= 0.32476436 Iteration 8 RMS(Cart)= 0.13944599 RMS(Int)= 0.28223167 Iteration 9 RMS(Cart)= 0.14045043 RMS(Int)= 0.24316397 Iteration 10 RMS(Cart)= 0.14070518 RMS(Int)= 0.20947736 Iteration 11 RMS(Cart)= 0.03036999 RMS(Int)= 0.17959855 Iteration 12 RMS(Cart)= 0.02812816 RMS(Int)= 0.14989989 Iteration 13 RMS(Cart)= 0.02797250 RMS(Int)= 0.12021499 Iteration 14 RMS(Cart)= 0.02789581 RMS(Int)= 0.09054486 Iteration 15 RMS(Cart)= 0.02790369 RMS(Int)= 0.06090918 Iteration 16 RMS(Cart)= 0.02798870 RMS(Int)= 0.03140397 Iteration 17 RMS(Cart)= 0.02813338 RMS(Int)= 0.00520902 Iteration 18 RMS(Cart)= 0.00362286 RMS(Int)= 0.00420746 Iteration 19 RMS(Cart)= 0.00003055 RMS(Int)= 0.00420737 Iteration 20 RMS(Cart)= 0.00000003 RMS(Int)= 0.00420737 ITry= 2 IFail=0 DXMaxC= 5.72D+00 DCOld= 5.61D+00 DXMaxT= 2.51D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.24862907 RMS(Int)= 0.53208779 Iteration 2 RMS(Cart)= 0.21599178 RMS(Int)= 0.47067300 Iteration 3 RMS(Cart)= 0.18659526 RMS(Int)= 0.41385002 Iteration 4 RMS(Cart)= 0.18672510 RMS(Int)= 0.36035908 Iteration 5 RMS(Cart)= 0.16616353 RMS(Int)= 0.31102979 Iteration 6 RMS(Cart)= 0.14073837 RMS(Int)= 0.26415568 Iteration 7 RMS(Cart)= 0.13950668 RMS(Int)= 0.21971481 Iteration 8 RMS(Cart)= 0.13931312 RMS(Int)= 0.17904912 Iteration 9 RMS(Cart)= 0.12388243 RMS(Int)= 0.14525136 Iteration 10 RMS(Cart)= 0.02924300 RMS(Int)= 0.11549768 Iteration 11 RMS(Cart)= 0.02887337 RMS(Int)= 0.08582331 Iteration 12 RMS(Cart)= 0.02889019 RMS(Int)= 0.05617700 Iteration 13 RMS(Cart)= 0.02881127 RMS(Int)= 0.02665950 Iteration 14 RMS(Cart)= 0.02554221 RMS(Int)= 0.00396593 Iteration 15 RMS(Cart)= 0.00220116 RMS(Int)= 0.00329228 Iteration 16 RMS(Cart)= 0.00001040 RMS(Int)= 0.00329227 Iteration 17 RMS(Cart)= 0.00000000 RMS(Int)= 0.00329227 ITry= 3 IFail=0 DXMaxC= 5.61D+00 DCOld= 5.61D+00 DXMaxT= 2.51D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.24252777 RMS(Int)= 0.45552655 Iteration 2 RMS(Cart)= 0.20271131 RMS(Int)= 0.39531090 Iteration 3 RMS(Cart)= 0.18550788 RMS(Int)= 0.33964777 Iteration 4 RMS(Cart)= 0.18295526 RMS(Int)= 0.28843731 Iteration 5 RMS(Cart)= 0.14317351 RMS(Int)= 0.24089085 Iteration 6 RMS(Cart)= 0.13892116 RMS(Int)= 0.19605194 Iteration 7 RMS(Cart)= 0.13875512 RMS(Int)= 0.15539353 Iteration 8 RMS(Cart)= 0.10352453 RMS(Int)= 0.12246376 Iteration 9 RMS(Cart)= 0.02883037 RMS(Int)= 0.09273874 Iteration 10 RMS(Cart)= 0.02886955 RMS(Int)= 0.06307252 Iteration 11 RMS(Cart)= 0.02894982 RMS(Int)= 0.03346907 Iteration 12 RMS(Cart)= 0.02893997 RMS(Int)= 0.00518443 Iteration 13 RMS(Cart)= 0.00462269 RMS(Int)= 0.00248927 Iteration 14 RMS(Cart)= 0.00007421 RMS(Int)= 0.00248812 Iteration 15 RMS(Cart)= 0.00000002 RMS(Int)= 0.00248812 ITry= 4 IFail=0 DXMaxC= 5.23D+00 DCOld= 5.61D+00 DXMaxT= 2.51D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.23715589 RMS(Int)= 0.37915735 Iteration 2 RMS(Cart)= 0.19292361 RMS(Int)= 0.32035338 Iteration 3 RMS(Cart)= 0.18524092 RMS(Int)= 0.26647232 Iteration 4 RMS(Cart)= 0.15581941 RMS(Int)= 0.21769306 Iteration 5 RMS(Cart)= 0.13889218 RMS(Int)= 0.17226056 Iteration 6 RMS(Cart)= 0.13827707 RMS(Int)= 0.13162827 Iteration 7 RMS(Cart)= 0.08344870 RMS(Int)= 0.09956790 Iteration 8 RMS(Cart)= 0.02857648 RMS(Int)= 0.06986813 Iteration 9 RMS(Cart)= 0.02880097 RMS(Int)= 0.04022623 Iteration 10 RMS(Cart)= 0.02892776 RMS(Int)= 0.01091635 Iteration 11 RMS(Cart)= 0.01048492 RMS(Int)= 0.00183631 Iteration 12 RMS(Cart)= 0.00037686 RMS(Int)= 0.00179534 Iteration 13 RMS(Cart)= 0.00000033 RMS(Int)= 0.00179534 ITry= 5 IFail=0 DXMaxC= 4.63D+00 DCOld= 5.23D+00 DXMaxT= 2.51D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.22695120 RMS(Int)= 0.30307901 Iteration 2 RMS(Cart)= 0.18660795 RMS(Int)= 0.24600635 Iteration 3 RMS(Cart)= 0.17411318 RMS(Int)= 0.19496215 Iteration 4 RMS(Cart)= 0.14021144 RMS(Int)= 0.14871443 Iteration 5 RMS(Cart)= 0.13793990 RMS(Int)= 0.10806745 Iteration 6 RMS(Cart)= 0.06481262 RMS(Int)= 0.07680022 Iteration 7 RMS(Cart)= 0.02846412 RMS(Int)= 0.04712909 Iteration 8 RMS(Cart)= 0.02870202 RMS(Int)= 0.01760267 Iteration 9 RMS(Cart)= 0.01694013 RMS(Int)= 0.00157646 Iteration 10 RMS(Cart)= 0.00099551 RMS(Int)= 0.00121429 Iteration 11 RMS(Cart)= 0.00000216 RMS(Int)= 0.00121429 Iteration 12 RMS(Cart)= 0.00000000 RMS(Int)= 0.00121429 ITry= 6 IFail=0 DXMaxC= 3.86D+00 DCOld= 4.63D+00 DXMaxT= 2.51D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.21038607 RMS(Int)= 0.22744935 Iteration 2 RMS(Cart)= 0.18506947 RMS(Int)= 0.17290230 Iteration 3 RMS(Cart)= 0.14747682 RMS(Int)= 0.12526575 Iteration 4 RMS(Cart)= 0.13790590 RMS(Int)= 0.08452950 Iteration 5 RMS(Cart)= 0.04764837 RMS(Int)= 0.05397332 Iteration 6 RMS(Cart)= 0.02847062 RMS(Int)= 0.02437069 Iteration 7 RMS(Cart)= 0.02330323 RMS(Int)= 0.00206540 Iteration 8 RMS(Cart)= 0.00194163 RMS(Int)= 0.00074527 Iteration 9 RMS(Cart)= 0.00000842 RMS(Int)= 0.00074525 Iteration 10 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074525 ITry= 7 IFail=0 DXMaxC= 3.00D+00 DCOld= 3.86D+00 DXMaxT= 2.51D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93764 -0.00057 -0.00222 0.02334 0.00711 2.94476 R2 2.87419 0.00079 0.00380 -0.09141 -0.03276 2.84144 R3 2.07655 0.00107 0.00105 0.01768 0.00812 2.08466 R4 2.69517 -0.00005 0.00042 -0.01061 -0.00382 2.69134 R5 2.77634 -0.00029 -0.00103 0.01031 0.00309 2.77943 R6 2.90104 0.00057 0.00102 0.04163 0.01767 2.91871 R7 2.08885 0.00049 0.00054 0.01072 0.00483 2.09367 R8 2.74914 0.00143 0.00064 0.04039 0.01679 2.76593 R9 1.92132 0.00052 -0.00033 0.02938 0.01143 1.93275 R10 2.06848 0.00029 0.00056 -0.00163 -0.00009 2.06839 R11 2.07002 0.00007 0.00056 -0.00944 -0.00322 2.06680 R12 2.09143 -0.00013 0.00011 -0.00957 -0.00371 2.08772 R13 2.06673 0.00058 0.00111 -0.00530 -0.00101 2.06572 R14 2.07273 0.00008 0.00062 -0.01327 -0.00469 2.06804 R15 2.06668 -0.00011 0.00006 -0.02114 -0.00839 2.05829 R16 2.63739 0.00096 0.00134 -0.02479 -0.00818 2.62921 R17 2.65351 -0.00158 -0.00190 0.03348 0.01188 2.66538 R18 2.64362 -0.00173 -0.00195 0.02834 0.00939 2.65301 R19 2.04935 0.00055 0.00065 0.01320 0.00593 2.05528 R20 2.63626 -0.00029 -0.00013 -0.00423 -0.00220 2.63406 R21 2.05279 0.00055 0.00086 0.00109 0.00130 2.05409 R22 2.64389 -0.00145 -0.00187 0.03530 0.01185 2.65575 R23 2.05205 0.00060 0.00091 0.00131 0.00143 2.05349 R24 2.63499 -0.00031 0.00006 -0.01186 -0.00470 2.63029 R25 2.05269 0.00054 0.00082 0.00126 0.00133 2.05402 R26 2.05536 0.00057 0.00067 0.00827 0.00398 2.05933 R27 1.83447 -0.00055 -0.00069 0.01621 0.00579 1.84026 A1 1.96235 0.00197 0.00597 -0.14516 -0.05310 1.90925 A2 1.86631 -0.00049 0.00114 -0.06087 -0.02424 1.84207 A3 1.94213 -0.00096 -0.00355 0.00655 -0.00173 1.94041 A4 1.88180 -0.00063 -0.00142 -0.00584 -0.00545 1.87635 A5 1.96988 -0.00103 -0.00211 -0.00631 -0.00563 1.96425 A6 1.83242 0.00110 -0.00028 0.23555 0.09405 1.92647 A7 1.88819 -0.00049 0.00154 -0.11788 -0.04557 1.84261 A8 1.97614 0.00045 0.00163 0.02346 0.01021 1.98636 A9 1.85425 0.00012 0.00193 -0.08480 -0.03118 1.82307 A10 1.92040 -0.00007 -0.00107 -0.04241 -0.01861 1.90178 A11 1.95044 -0.00010 -0.00601 0.18738 0.06850 2.01894 A12 1.87448 0.00010 0.00178 0.04246 0.01850 1.89299 A13 2.00115 0.00057 0.00106 -0.04009 -0.01669 1.98446 A14 1.91018 0.00001 0.00275 -0.09267 -0.03761 1.87257 A15 1.92335 -0.00060 0.00175 -0.16788 -0.06780 1.85555 A16 1.90991 -0.00004 -0.00027 0.03063 0.01200 1.92191 A17 1.91960 0.00024 0.00066 -0.00081 0.00027 1.91987 A18 1.99722 -0.00075 -0.00148 -0.03616 -0.01597 1.98126 A19 1.87283 -0.00004 -0.00013 -0.00259 -0.00119 1.87163 A20 1.88995 0.00017 -0.00088 0.02931 0.01089 1.90084 A21 1.87001 0.00047 0.00218 -0.01924 -0.00561 1.86439 A22 1.92561 0.00035 -0.00161 0.06419 0.02411 1.94972 A23 1.95082 -0.00079 -0.00144 -0.00239 -0.00242 1.94840 A24 1.93753 0.00056 0.00439 -0.05892 -0.01913 1.91840 A25 1.86835 0.00014 -0.00160 -0.00946 -0.00542 1.86294 A26 1.89068 -0.00051 -0.00057 -0.02740 -0.01141 1.87928 A27 1.88838 0.00024 0.00062 0.03443 0.01437 1.90275 A28 2.12613 -0.00148 -0.00432 0.04960 0.01201 2.13814 A29 2.08063 0.00211 0.00610 -0.08865 -0.03242 2.04821 A30 2.07638 -0.00063 -0.00192 0.03559 0.01077 2.08715 A31 2.10218 0.00028 0.00127 -0.02269 -0.00710 2.09508 A32 2.07681 -0.00012 -0.00050 0.00060 -0.00091 2.07589 A33 2.10361 -0.00015 -0.00064 0.01840 0.00613 2.10974 A34 2.09997 -0.00005 -0.00005 -0.00601 -0.00235 2.09762 A35 2.08741 0.00011 0.00041 -0.00209 -0.00048 2.08693 A36 2.09577 -0.00006 -0.00035 0.00818 0.00286 2.09864 A37 2.08705 -0.00003 -0.00072 0.02502 0.00898 2.09602 A38 2.09837 0.00010 0.00045 -0.00582 -0.00175 2.09662 A39 2.09772 -0.00007 0.00028 -0.01942 -0.00735 2.09037 A40 2.09425 0.00015 0.00064 -0.02107 -0.00780 2.08646 A41 2.09652 -0.00010 0.00013 -0.01376 -0.00550 2.09103 A42 2.09238 -0.00004 -0.00076 0.03437 0.01286 2.10524 A43 2.10640 0.00028 0.00080 -0.01158 -0.00295 2.10345 A44 2.08452 0.00026 0.00295 -0.08490 -0.03145 2.05307 A45 2.09222 -0.00055 -0.00374 0.09640 0.03437 2.12659 A46 1.88437 -0.00033 0.00068 0.06293 0.02585 1.91023 D1 -3.04243 0.00021 -0.00413 0.34287 0.13346 -2.90897 D2 -0.90916 0.00007 -0.00329 0.22017 0.08506 -0.82410 D3 1.14407 0.00052 0.00108 0.23098 0.09323 1.23730 D4 1.17866 0.00018 -0.00661 0.47061 0.18145 1.36012 D5 -2.97125 0.00004 -0.00577 0.34791 0.13305 -2.83819 D6 -0.91802 0.00048 -0.00140 0.35872 0.14122 -0.77679 D7 -0.81315 -0.00037 -0.00512 0.22189 0.08422 -0.72894 D8 1.32012 -0.00051 -0.00428 0.09919 0.03582 1.35594 D9 -2.90984 -0.00006 0.00009 0.11000 0.04399 -2.86585 D10 1.83670 0.00020 0.07758 -2.47613 -0.91224 0.92446 D11 -1.29411 0.00010 0.06669 -2.09833 -0.77308 -2.06719 D12 -2.39355 0.00034 0.08158 -2.63855 -0.97312 2.91651 D13 0.75882 0.00023 0.07069 -2.26075 -0.83396 -0.07513 D14 -0.37780 0.00072 0.07923 -2.35833 -0.86386 -1.24166 D15 2.77457 0.00061 0.06834 -1.98053 -0.72469 2.04988 D16 -0.41036 0.00059 -0.06038 3.63093 1.39257 0.98221 D17 1.81484 0.00163 -0.05694 3.43427 1.31617 3.13101 D18 -2.42323 0.00101 -0.05987 3.56802 1.36736 -1.05587 D19 -2.66543 -0.00005 0.02236 -1.00989 -0.38091 -3.04634 D20 -0.49422 -0.00042 0.02777 -1.33642 -0.50562 -0.99983 D21 1.45070 -0.00024 0.01999 -0.93353 -0.35380 1.09690 D22 -2.66128 -0.00061 0.02540 -1.26006 -0.47850 -3.13978 D23 -0.63009 -0.00025 0.02222 -1.07879 -0.41034 -1.04043 D24 1.54113 -0.00062 0.02763 -1.40532 -0.53505 1.00608 D25 -3.05595 0.00031 0.00244 0.13418 0.05621 -2.99974 D26 -0.97917 0.00021 -0.00151 0.16325 0.06394 -0.91523 D27 1.13105 0.00036 0.00137 0.16459 0.06739 1.19844 D28 -0.94074 -0.00006 0.00478 -0.03201 -0.00803 -0.94877 D29 1.13604 -0.00016 0.00083 -0.00293 -0.00031 1.13573 D30 -3.03692 -0.00001 0.00371 -0.00159 0.00315 -3.03377 D31 1.18585 -0.00016 -0.00206 0.19776 0.07683 1.26269 D32 -3.02055 -0.00026 -0.00601 0.22684 0.08456 -2.93599 D33 -0.91033 -0.00011 -0.00313 0.22818 0.08801 -0.82232 D34 3.11576 -0.00026 -0.01152 0.25022 0.08930 -3.07812 D35 -1.11422 -0.00019 -0.01144 0.26482 0.09522 -1.01900 D36 0.99144 0.00008 -0.00916 0.21422 0.07735 1.06879 D37 0.95153 -0.00021 -0.01749 0.53862 0.19717 1.14870 D38 3.00474 -0.00015 -0.01741 0.55323 0.20309 -3.07536 D39 -1.17279 0.00012 -0.01512 0.50263 0.18522 -0.98757 D40 -3.11498 -0.00011 -0.01096 0.40724 0.15366 -2.96132 D41 0.06329 -0.00033 -0.01819 0.52182 0.19192 0.25521 D42 0.01586 0.00001 -0.00028 0.02959 0.01124 0.02710 D43 -3.08906 -0.00020 -0.00751 0.14417 0.04950 -3.03956 D44 3.11456 0.00006 0.01123 -0.41392 -0.15317 2.96139 D45 -0.03708 0.00013 0.01231 -0.42289 -0.15592 -0.19300 D46 -0.01656 -0.00004 0.00059 -0.04711 -0.01826 -0.03482 D47 3.11499 0.00004 0.00167 -0.05607 -0.02101 3.09398 D48 -0.00381 0.00001 -0.00057 0.01254 0.00480 0.00099 D49 -3.13701 -0.00006 -0.00137 0.00034 -0.00118 -3.13819 D50 3.10054 0.00023 0.00677 -0.10420 -0.03438 3.06616 D51 -0.03266 0.00017 0.00597 -0.11640 -0.04036 -0.07302 D52 -0.00781 0.00000 0.00110 -0.03751 -0.01405 -0.02186 D53 -3.13878 -0.00001 0.00054 -0.01309 -0.00489 3.13952 D54 3.12535 0.00006 0.00191 -0.02530 -0.00804 3.11731 D55 -0.00561 0.00006 0.00134 -0.00088 0.00111 -0.00451 D56 0.00713 -0.00002 -0.00079 0.02013 0.00708 0.01421 D57 -3.12593 -0.00001 -0.00189 0.08229 0.03096 -3.09496 D58 3.13809 -0.00002 -0.00022 -0.00420 -0.00200 3.13609 D59 0.00504 0.00000 -0.00132 0.05796 0.02188 0.02692 D60 0.00513 0.00005 -0.00004 0.02213 0.00898 0.01412 D61 -3.12637 -0.00003 -0.00114 0.03218 0.01224 -3.11413 D62 3.13821 0.00004 0.00105 -0.04012 -0.01518 3.12302 D63 0.00670 -0.00005 -0.00004 -0.03007 -0.01193 -0.00523 Item Value Threshold Converged? Maximum Force 0.002111 0.000450 NO RMS Force 0.000563 0.000300 NO Maximum Displacement 2.996093 0.001800 NO RMS Displacement 0.672330 0.001200 NO Predicted change in Energy=-2.689575D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049111 -0.628263 0.076729 2 6 0 -0.122989 0.049415 1.478010 3 7 0 1.256353 0.052046 1.988593 4 6 0 1.373962 0.540969 3.363165 5 1 0 2.426680 0.579034 3.660423 6 1 0 0.980455 1.559035 3.433046 7 1 0 0.816510 -0.068342 4.096999 8 1 0 1.577955 -0.918767 2.000445 9 6 0 -0.647428 1.501705 1.441406 10 1 0 -0.551879 1.990782 2.414346 11 1 0 -0.090858 2.113738 0.724976 12 1 0 -1.702250 1.508547 1.170011 13 1 0 -0.844313 -0.569820 2.046987 14 6 0 -1.336606 -0.388826 -0.662127 15 6 0 -1.870930 0.883376 -0.840347 16 6 0 -3.173034 1.034670 -1.342940 17 6 0 -3.935160 -0.087417 -1.663867 18 6 0 -3.393086 -1.374889 -1.510215 19 6 0 -2.098498 -1.520532 -1.020123 20 1 0 -1.632198 -2.499279 -0.909779 21 1 0 -3.975456 -2.244772 -1.802771 22 1 0 -4.943623 0.030721 -2.051002 23 1 0 -3.581782 2.032201 -1.482160 24 1 0 -1.241132 1.749837 -0.651968 25 1 0 0.023078 -1.710974 0.275421 26 8 0 1.089873 -0.180718 -0.651803 27 1 0 1.894863 -0.348169 -0.129994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558298 0.000000 3 N 2.412940 1.470812 0.000000 4 C 3.767347 2.456888 1.463669 0.000000 5 H 4.519952 3.397681 2.107700 1.094544 0.000000 6 H 4.136319 2.705311 2.105607 1.093705 1.761724 7 H 4.150347 2.784894 2.157159 1.104774 1.789509 8 H 2.536221 2.025716 1.022765 2.007349 2.391500 9 C 2.599440 1.544514 2.454650 2.949947 3.901987 10 H 3.546354 2.197631 2.685082 2.590575 3.523855 11 H 2.817896 2.197618 2.768082 3.402843 4.160549 12 H 2.914462 2.172095 3.397764 3.899899 4.910622 13 H 2.125482 1.107923 2.191558 2.808367 3.823930 14 C 1.503623 2.499021 3.734183 4.941121 5.812359 15 C 2.538721 3.020855 4.298128 5.321286 6.230490 16 C 3.813096 4.269808 5.628866 6.562495 7.523168 17 C 4.292268 4.941939 6.349151 7.338440 8.322574 18 C 3.775978 4.653134 5.991250 7.081320 8.026393 19 C 2.489822 3.550779 4.772881 5.959948 6.840536 20 H 2.641981 3.804614 4.822193 6.044680 6.843775 21 H 4.643469 5.555926 6.857232 7.941254 8.877371 22 H 5.377522 5.974344 7.399898 8.335793 9.340364 23 H 4.689133 4.965611 6.274926 7.089454 8.041112 24 H 2.758128 2.945927 4.011544 4.941799 5.781033 25 H 1.103156 2.136942 2.750303 4.053430 4.741274 26 O 1.424198 2.461726 2.655858 4.089194 4.578162 27 H 1.974899 2.610647 2.248617 3.641987 3.938248 6 7 8 9 10 6 H 0.000000 7 H 1.765239 0.000000 8 H 2.923842 2.387166 0.000000 9 C 2.572920 3.414724 3.335197 0.000000 10 H 1.890027 2.990619 3.629461 1.093133 0.000000 11 H 2.964633 4.117685 3.688881 1.094361 1.755457 12 H 3.510097 4.171090 4.164279 1.089198 1.761895 13 H 3.127773 2.685585 2.447716 2.167189 2.603297 14 C 5.092482 5.233346 3.983064 2.911001 3.967748 15 C 5.181582 5.701359 4.817948 2.661895 3.682292 16 C 6.351100 6.835645 6.129114 3.788059 4.679937 17 C 7.269979 7.467685 6.671788 4.793455 5.691865 18 C 7.222991 7.132224 6.102788 4.952322 5.899354 19 C 6.228515 6.065564 4.796067 4.159164 5.149460 20 H 6.492765 6.080580 4.612212 4.744019 5.690128 21 H 8.151305 7.906141 6.860256 5.969635 6.888024 22 H 8.216156 8.425371 7.736067 5.728700 6.562667 23 H 6.722882 7.408393 6.889096 4.176015 4.936071 24 H 4.653944 5.485650 4.701489 2.190039 3.152048 25 H 4.645441 4.234647 2.453761 3.482873 4.313766 26 O 4.441250 4.757991 2.795954 3.198482 4.100248 27 H 4.143528 4.371341 2.228180 3.514908 4.234491 11 12 13 14 15 11 H 0.000000 12 H 1.777891 0.000000 13 H 3.084946 2.413452 0.000000 14 C 3.120700 2.662790 2.759422 0.000000 15 C 2.670709 2.112069 3.391521 1.391316 0.000000 16 C 3.865291 2.950033 4.414627 2.421221 1.403911 17 C 5.032923 3.945105 4.853502 2.801216 2.425215 18 C 5.298236 4.284477 4.449501 2.433245 2.804539 19 C 4.503766 3.758859 3.447317 1.410460 2.421338 20 H 5.131090 4.515873 3.617463 2.145395 3.391780 21 H 6.362092 5.300217 5.237380 3.421861 3.891092 22 H 5.966100 4.802645 5.827392 3.887874 3.410887 23 H 4.130938 3.292548 5.169055 3.402152 2.158411 24 H 1.830719 1.894851 3.580870 2.140817 1.087606 25 H 3.852727 3.760634 2.278825 2.115612 3.400420 26 O 2.924752 3.737456 3.343043 2.435409 3.151856 27 H 3.276439 4.251663 3.505918 3.275243 4.025233 16 17 18 19 20 16 C 0.000000 17 C 1.393882 0.000000 18 C 2.425361 1.405360 0.000000 19 C 2.790680 2.416930 1.391891 0.000000 20 H 3.879511 3.418971 2.173823 1.089752 0.000000 21 H 3.407354 2.162197 1.086941 2.158711 2.520529 22 H 2.155052 1.086659 2.161563 3.400564 4.320744 23 H 1.086980 2.156542 3.412426 3.877566 4.966167 24 H 2.172821 3.414268 3.889910 3.400871 4.274856 25 H 4.513622 4.697278 3.869318 2.493148 2.183131 26 O 4.486337 5.126786 4.718033 3.477998 3.584961 27 H 5.391388 6.034064 5.560717 4.256019 4.204224 21 22 23 24 25 21 H 0.000000 22 H 2.485324 0.000000 23 H 4.307001 2.486788 0.000000 24 H 4.975718 4.315217 2.499518 0.000000 25 H 4.537851 5.754465 5.485933 3.799407 0.000000 26 O 5.589508 6.197220 5.235539 3.026653 2.083142 27 H 6.391864 7.113278 6.122758 3.809010 2.350570 26 27 26 O 0.000000 27 H 0.973824 0.000000 Stoichiometry C10H15NO Framework group C1[X(C10H15NO)] Deg. of freedom 75 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 0.512560 -0.971701 -0.176376 2 6 0 1.452941 0.102428 0.448300 3 7 0 2.818896 -0.319767 0.103042 4 6 0 3.861941 0.504745 0.715058 5 1 0 4.848794 0.181178 0.369439 6 1 0 3.738952 1.548669 0.412920 7 1 0 3.846028 0.487585 1.819583 8 1 0 2.947048 -1.265285 0.471309 9 6 0 1.216483 1.529248 -0.093730 10 1 0 1.981736 2.226852 0.256521 11 1 0 1.243395 1.554982 -1.187457 12 1 0 0.250454 1.899998 0.246394 13 1 0 1.205767 0.091967 1.528249 14 6 0 -0.903032 -0.464970 -0.162075 15 6 0 -1.261381 0.767691 -0.698630 16 6 0 -2.545160 1.287562 -0.469257 17 6 0 -3.464257 0.572507 0.296815 18 6 0 -3.117980 -0.684614 0.821005 19 6 0 -1.847264 -1.200762 0.583872 20 1 0 -1.547608 -2.182139 0.950838 21 1 0 -3.852630 -1.257502 1.380941 22 1 0 -4.457031 0.976663 0.475382 23 1 0 -2.818149 2.249838 -0.894728 24 1 0 -0.559393 1.281728 -1.351214 25 1 0 0.561497 -1.838907 0.503707 26 8 0 0.947551 -1.339865 -1.481588 27 1 0 1.869364 -1.651145 -1.440364 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0484413 0.5273055 0.4851724 Standard basis: 6-31G(d) (6D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 396 primitive gaussians, 210 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 710.4183841960 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 210 RedAO= T EigKep= 4.76D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "/scratch/webmo-13362/379058/Gau-26602.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.709116 0.704393 0.008258 0.030278 Ang= 89.67 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=250284922. 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) = -520.021187528 A.U. after 15 cycles NFock= 15 Conv=0.46D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009132599 0.006811323 0.006228129 2 6 0.004106252 0.010945260 -0.007690685 3 7 -0.003065800 -0.006810592 0.011899853 4 6 -0.000009785 0.001289186 0.004196255 5 1 0.000554870 -0.001915649 -0.000393699 6 1 0.003851941 -0.001396416 0.000160827 7 1 0.001002763 -0.000035294 0.000804300 8 1 0.000564754 -0.000108495 -0.000078931 9 6 0.003324075 -0.001150763 0.014540189 10 1 -0.001400701 -0.001908585 0.001192482 11 1 0.002928672 -0.001790312 0.002751995 12 1 0.002322290 0.002735119 0.009090079 13 1 0.004036485 0.002586717 0.006412842 14 6 -0.003257975 -0.019055965 -0.001823050 15 6 -0.006306669 0.005293459 -0.025667560 16 6 0.006315781 -0.000352044 0.000300257 17 6 0.000908049 -0.006133970 0.001006270 18 6 -0.002106738 0.005291760 -0.004115391 19 6 0.003148038 0.008000070 0.001645961 20 1 -0.004403012 -0.000014979 0.000229656 21 1 0.000054911 -0.000270899 0.000908582 22 1 -0.000343660 0.000100686 0.000277921 23 1 -0.000116647 -0.000109060 -0.000595574 24 1 -0.009599561 -0.005375719 -0.010661357 25 1 0.002706592 -0.001210460 -0.002183200 26 8 -0.006448087 -0.000364430 -0.012819617 27 1 -0.007899437 0.004950053 0.004383466 ------------------------------------------------------------------- Cartesian Forces: Max 0.025667560 RMS 0.005988052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.089031857 RMS 0.014279032 Search for a local minimum. Step number 12 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 12 11 DE= 2.81D-02 DEPred=-2.69D-03 R=-1.05D+01 Trust test=-1.05D+01 RLast= 3.40D+00 DXMaxT set to 1.25D+00 ITU= -1 1 1 1 1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.81273. Iteration 1 RMS(Cart)= 0.18815965 RMS(Int)= 0.17380405 Iteration 2 RMS(Cart)= 0.17430073 RMS(Int)= 0.12213832 Iteration 3 RMS(Cart)= 0.13977886 RMS(Int)= 0.07791356 Iteration 4 RMS(Cart)= 0.06949893 RMS(Int)= 0.04568001 Iteration 5 RMS(Cart)= 0.02906625 RMS(Int)= 0.01615098 Iteration 6 RMS(Cart)= 0.01578210 RMS(Int)= 0.00087734 Iteration 7 RMS(Cart)= 0.00085877 RMS(Int)= 0.00011670 Iteration 8 RMS(Cart)= 0.00000158 RMS(Int)= 0.00011670 Iteration 9 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011670 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94476 0.03875 -0.00578 0.00000 -0.00578 2.93898 R2 2.84144 0.03036 0.02662 0.00000 0.02662 2.86806 R3 2.08466 0.00097 -0.00660 0.00000 -0.00660 2.07807 R4 2.69134 -0.00572 0.00311 0.00000 0.00311 2.69445 R5 2.77943 0.00847 -0.00251 0.00000 -0.00251 2.77692 R6 2.91871 -0.00508 -0.01436 0.00000 -0.01436 2.90435 R7 2.09367 -0.00078 -0.00392 0.00000 -0.00392 2.08975 R8 2.76593 0.00422 -0.01365 0.00000 -0.01365 2.75229 R9 1.93275 0.00028 -0.00929 0.00000 -0.00929 1.92346 R10 2.06839 0.00036 0.00008 0.00000 0.00008 2.06847 R11 2.06680 -0.00268 0.00262 0.00000 0.00262 2.06942 R12 2.08772 0.00005 0.00302 0.00000 0.00302 2.09074 R13 2.06572 0.00008 0.00082 0.00000 0.00082 2.06654 R14 2.06804 -0.00131 0.00381 0.00000 0.00381 2.07185 R15 2.05829 -0.00450 0.00682 0.00000 0.00682 2.06510 R16 2.62921 0.01264 0.00665 0.00000 0.00659 2.63580 R17 2.66538 -0.00079 -0.00965 0.00000 -0.00971 2.65567 R18 2.65301 -0.00431 -0.00763 0.00000 -0.00763 2.64537 R19 2.05528 -0.01169 -0.00482 0.00000 -0.00482 2.05046 R20 2.63406 -0.00332 0.00179 0.00000 0.00185 2.63590 R21 2.05409 0.00002 -0.00106 0.00000 -0.00106 2.05304 R22 2.65575 -0.01060 -0.00963 0.00000 -0.00957 2.64617 R23 2.05349 0.00023 -0.00116 0.00000 -0.00116 2.05232 R24 2.63029 0.00059 0.00382 0.00000 0.00382 2.63411 R25 2.05402 -0.00006 -0.00108 0.00000 -0.00108 2.05294 R26 2.05933 -0.00185 -0.00323 0.00000 -0.00323 2.05610 R27 1.84026 -0.00503 -0.00471 0.00000 -0.00471 1.83555 A1 1.90925 0.08903 0.04316 0.00000 0.04332 1.95257 A2 1.84207 -0.03149 0.01970 0.00000 0.01986 1.86194 A3 1.94041 -0.01498 0.00140 0.00000 0.00152 1.94192 A4 1.87635 -0.02063 0.00443 0.00000 0.00469 1.88105 A5 1.96425 -0.03854 0.00458 0.00000 0.00472 1.96897 A6 1.92647 0.01760 -0.07643 0.00000 -0.07645 1.85001 A7 1.84261 -0.01917 0.03704 0.00000 0.03704 1.87965 A8 1.98636 0.04386 -0.00830 0.00000 -0.00818 1.97818 A9 1.82307 -0.00655 0.02534 0.00000 0.02522 1.84829 A10 1.90178 -0.00785 0.01513 0.00000 0.01522 1.91700 A11 2.01894 0.00085 -0.05567 0.00000 -0.05560 1.96334 A12 1.89299 -0.00826 -0.01504 0.00000 -0.01499 1.87800 A13 1.98446 0.01849 0.01356 0.00000 0.01386 1.99832 A14 1.87257 -0.00541 0.03057 0.00000 0.03107 1.90364 A15 1.85555 -0.00556 0.05510 0.00000 0.05547 1.91103 A16 1.92191 -0.00300 -0.00975 0.00000 -0.00976 1.91216 A17 1.91987 0.00202 -0.00022 0.00000 -0.00021 1.91966 A18 1.98126 0.00166 0.01298 0.00000 0.01298 1.99424 A19 1.87163 -0.00040 0.00097 0.00000 0.00097 1.87261 A20 1.90084 -0.00069 -0.00885 0.00000 -0.00886 1.89198 A21 1.86439 0.00039 0.00456 0.00000 0.00458 1.86897 A22 1.94972 -0.00402 -0.01960 0.00000 -0.01960 1.93012 A23 1.94840 -0.00270 0.00197 0.00000 0.00197 1.95037 A24 1.91840 0.00610 0.01554 0.00000 0.01554 1.93394 A25 1.86294 0.00190 0.00440 0.00000 0.00441 1.86735 A26 1.87928 -0.00385 0.00927 0.00000 0.00925 1.88853 A27 1.90275 0.00250 -0.01168 0.00000 -0.01168 1.89108 A28 2.13814 0.04382 -0.00976 0.00000 -0.00923 2.12891 A29 2.04821 -0.02501 0.02635 0.00000 0.02686 2.07507 A30 2.08715 -0.01761 -0.00875 0.00000 -0.00852 2.07863 A31 2.09508 0.00642 0.00577 0.00000 0.00567 2.10074 A32 2.07589 0.00377 0.00074 0.00000 0.00085 2.07674 A33 2.10974 -0.01037 -0.00498 0.00000 -0.00488 2.10486 A34 2.09762 0.00283 0.00191 0.00000 0.00189 2.09951 A35 2.08693 -0.00106 0.00039 0.00000 0.00040 2.08733 A36 2.09864 -0.00177 -0.00233 0.00000 -0.00232 2.09632 A37 2.09602 -0.00328 -0.00730 0.00000 -0.00725 2.08877 A38 2.09662 0.00154 0.00142 0.00000 0.00140 2.09802 A39 2.09037 0.00171 0.00597 0.00000 0.00595 2.09632 A40 2.08646 0.00162 0.00634 0.00000 0.00634 2.09280 A41 2.09103 -0.00040 0.00447 0.00000 0.00449 2.09551 A42 2.10524 -0.00122 -0.01045 0.00000 -0.01043 2.09481 A43 2.10345 0.00987 0.00240 0.00000 0.00227 2.10572 A44 2.05307 -0.00120 0.02556 0.00000 0.02563 2.07870 A45 2.12659 -0.00865 -0.02793 0.00000 -0.02787 2.09872 A46 1.91023 -0.01040 -0.02101 0.00000 -0.02101 1.88922 D1 -2.90897 -0.01107 -0.10847 0.00000 -0.10853 -3.01751 D2 -0.82410 -0.00851 -0.06913 0.00000 -0.06918 -0.89327 D3 1.23730 0.00044 -0.07577 0.00000 -0.07574 1.16157 D4 1.36012 -0.01297 -0.14747 0.00000 -0.14744 1.21267 D5 -2.83819 -0.01041 -0.10814 0.00000 -0.10809 -2.94628 D6 -0.77679 -0.00146 -0.11478 0.00000 -0.11465 -0.89144 D7 -0.72894 -0.00697 -0.06844 0.00000 -0.06853 -0.79747 D8 1.35594 -0.00441 -0.02911 0.00000 -0.02917 1.32677 D9 -2.86585 0.00454 -0.03575 0.00000 -0.03573 -2.90158 D10 0.92446 0.02359 0.74141 0.00000 0.74132 1.66577 D11 -2.06719 0.01619 0.62830 0.00000 0.62836 -1.43882 D12 2.91651 0.02057 0.79089 0.00000 0.79079 -2.57589 D13 -0.07513 0.01318 0.67778 0.00000 0.67784 0.60270 D14 -1.24166 0.00431 0.70208 0.00000 0.70205 -0.53961 D15 2.04988 -0.00309 0.58898 0.00000 0.58909 2.63897 D16 0.98221 -0.04206 -1.13179 0.00000 -1.13188 -0.14966 D17 3.13101 0.03490 -1.06969 0.00000 -1.06960 2.06141 D18 -1.05587 -0.00496 -1.11130 0.00000 -1.11130 -2.16717 D19 -3.04634 0.01974 0.30958 0.00000 0.30946 -2.73687 D20 -0.99983 0.01999 0.41093 0.00000 0.41076 -0.58908 D21 1.09690 -0.01699 0.28754 0.00000 0.28759 1.38449 D22 -3.13978 -0.01674 0.38890 0.00000 0.38888 -2.75090 D23 -1.04043 -0.00051 0.33350 0.00000 0.33366 -0.70677 D24 1.00608 -0.00026 0.43485 0.00000 0.43495 1.44103 D25 -2.99974 0.00493 -0.04569 0.00000 -0.04570 -3.04544 D26 -0.91523 0.00277 -0.05196 0.00000 -0.05199 -0.96722 D27 1.19844 0.00830 -0.05477 0.00000 -0.05480 1.14364 D28 -0.94877 0.00263 0.00653 0.00000 0.00653 -0.94224 D29 1.13573 0.00047 0.00025 0.00000 0.00025 1.13598 D30 -3.03377 0.00600 -0.00256 0.00000 -0.00257 -3.03634 D31 1.26269 -0.00719 -0.06244 0.00000 -0.06241 1.20028 D32 -2.93599 -0.00934 -0.06872 0.00000 -0.06870 -3.00469 D33 -0.82232 -0.00382 -0.07153 0.00000 -0.07151 -0.89382 D34 -3.07812 -0.00141 -0.07258 0.00000 -0.07268 3.13238 D35 -1.01900 -0.00249 -0.07739 0.00000 -0.07749 -1.09649 D36 1.06879 0.00055 -0.06286 0.00000 -0.06298 1.00581 D37 1.14870 -0.00155 -0.16025 0.00000 -0.16013 0.98857 D38 -3.07536 -0.00262 -0.16506 0.00000 -0.16495 3.04288 D39 -0.98757 0.00041 -0.15053 0.00000 -0.15043 -1.13800 D40 -2.96132 -0.00345 -0.12488 0.00000 -0.12518 -3.08650 D41 0.25521 -0.00022 -0.15598 0.00000 -0.15622 0.09899 D42 0.02710 0.00365 -0.00914 0.00000 -0.00907 0.01802 D43 -3.03956 0.00688 -0.04023 0.00000 -0.04012 -3.07968 D44 2.96139 0.00808 0.12449 0.00000 0.12430 3.08569 D45 -0.19300 0.00913 0.12672 0.00000 0.12658 -0.06642 D46 -0.03482 -0.00464 0.01484 0.00000 0.01483 -0.01999 D47 3.09398 -0.00358 0.01707 0.00000 0.01711 3.11108 D48 0.00099 -0.00049 -0.00390 0.00000 -0.00396 -0.00297 D49 -3.13819 0.00001 0.00096 0.00000 0.00095 -3.13724 D50 3.06616 -0.00315 0.02794 0.00000 0.02785 3.09401 D51 -0.07302 -0.00266 0.03280 0.00000 0.03276 -0.04026 D52 -0.02186 -0.00214 0.01142 0.00000 0.01144 -0.01042 D53 3.13952 -0.00040 0.00398 0.00000 0.00401 -3.13966 D54 3.11731 -0.00264 0.00654 0.00000 0.00651 3.12381 D55 -0.00451 -0.00089 -0.00090 0.00000 -0.00092 -0.00543 D56 0.01421 0.00124 -0.00576 0.00000 -0.00573 0.00848 D57 -3.09496 0.00161 -0.02516 0.00000 -0.02515 -3.12012 D58 3.13609 -0.00050 0.00163 0.00000 0.00164 3.13774 D59 0.02692 -0.00014 -0.01778 0.00000 -0.01779 0.00914 D60 0.01412 0.00242 -0.00730 0.00000 -0.00733 0.00679 D61 -3.11413 0.00125 -0.00994 0.00000 -0.01003 -3.12416 D62 3.12302 0.00207 0.01234 0.00000 0.01237 3.13540 D63 -0.00523 0.00090 0.00970 0.00000 0.00967 0.00444 Item Value Threshold Converged? Maximum Force 0.089032 0.000450 NO RMS Force 0.014279 0.000300 NO Maximum Displacement 2.531534 0.001800 NO RMS Displacement 0.549813 0.001200 NO Predicted change in Energy=-1.944665D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000127 -0.393827 0.020634 2 6 0 -0.064589 0.099784 1.494052 3 7 0 1.309968 0.140453 2.012044 4 6 0 1.411297 0.058827 3.462666 5 1 0 2.464770 0.086523 3.758543 6 1 0 0.921486 0.924193 3.921413 7 1 0 0.949228 -0.846097 3.900455 8 1 0 1.846509 -0.615117 1.591026 9 6 0 -0.719960 1.481725 1.645161 10 1 0 -0.654590 1.827162 2.680674 11 1 0 -0.224081 2.236644 1.023674 12 1 0 -1.775271 1.443716 1.363915 13 1 0 -0.697533 -0.630988 2.030945 14 6 0 -1.351763 -0.307534 -0.664260 15 6 0 -1.714323 0.788118 -1.447571 16 6 0 -2.994020 0.863370 -2.010022 17 6 0 -3.918219 -0.159056 -1.795235 18 6 0 -3.556311 -1.269905 -1.023315 19 6 0 -2.280636 -1.343364 -0.466315 20 1 0 -1.988113 -2.211396 0.120869 21 1 0 -4.264407 -2.079145 -0.868622 22 1 0 -4.910048 -0.100107 -2.233743 23 1 0 -3.261818 1.720546 -2.621450 24 1 0 -0.977027 1.558735 -1.647296 25 1 0 0.291671 -1.453508 0.055222 26 8 0 1.030413 0.274095 -0.703862 27 1 0 1.376891 0.991461 -0.148139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555239 0.000000 3 N 2.442850 1.469481 0.000000 4 C 3.747613 2.460764 1.456447 0.000000 5 H 4.503157 3.394960 2.094454 1.094585 0.000000 6 H 4.219316 2.746648 2.100204 1.095090 1.763503 7 H 4.019806 2.777282 2.160906 1.106370 1.785158 8 H 2.434166 2.042739 1.017851 2.036332 2.360652 9 C 2.583592 1.536915 2.460532 3.141691 4.068842 10 H 3.526603 2.177156 2.674236 2.829560 3.731224 11 H 2.824115 2.193824 2.779243 3.655958 4.396868 12 H 2.886539 2.179340 3.411343 4.059174 5.055113 13 H 2.141021 1.105848 2.150706 2.640613 3.674177 14 C 1.517711 2.545788 3.801067 4.979985 5.855118 15 C 2.547762 3.442175 4.640554 5.866157 6.712725 16 C 3.829818 4.630676 5.934975 7.071381 7.979864 17 C 4.324806 5.073152 6.474490 7.489776 8.464474 18 C 3.808384 4.517223 5.906198 6.823979 7.807655 19 C 2.517829 3.291896 4.608298 5.570764 6.512518 20 H 2.695495 3.305621 4.470467 5.279916 6.192033 21 H 4.670670 5.288518 6.655712 7.452825 8.448822 22 H 5.410713 6.116771 7.534798 8.510802 9.504224 23 H 4.699980 5.457701 6.698297 7.849572 8.727437 24 H 2.747513 3.581780 4.542316 5.836569 6.575445 25 H 1.099666 2.147060 2.721542 3.892479 4.561649 26 O 1.425842 2.461755 2.733524 4.189435 4.691015 27 H 1.960532 2.360030 2.322732 3.729465 4.155065 6 7 8 9 10 6 H 0.000000 7 H 1.770631 0.000000 8 H 2.942082 2.488359 0.000000 9 C 2.861208 3.645723 3.314580 0.000000 10 H 2.199728 3.347598 3.661634 1.093566 0.000000 11 H 3.381086 4.376736 3.569562 1.096378 1.760302 12 H 3.752759 4.370375 4.172249 1.092806 1.771105 13 H 2.934907 2.500632 2.581846 2.147764 2.542931 14 C 5.264334 5.140160 3.925541 2.988989 4.028842 15 C 5.982641 6.194074 4.886887 3.321873 4.386919 16 C 7.107518 7.307888 6.211618 4.349032 5.329584 17 C 7.568107 7.523627 6.701258 4.975676 5.884735 18 C 7.022468 6.687526 6.037714 4.768345 5.633058 19 C 5.886218 5.454171 4.668654 3.856834 4.753925 20 H 5.722047 4.977679 4.406109 4.191756 4.963954 21 H 7.671894 7.172621 6.748077 5.618007 6.394335 22 H 8.540605 8.515633 7.781077 5.924941 6.780471 23 H 7.806617 8.176540 7.021060 4.972127 5.909444 24 H 5.917560 6.345961 4.815052 3.303376 4.348258 25 H 4.582309 3.948056 2.340751 3.488107 4.307110 26 O 4.672008 4.739320 2.592917 3.168609 4.087338 27 H 4.095507 4.466613 2.413779 2.802333 3.581549 11 12 13 14 15 11 H 0.000000 12 H 1.775018 0.000000 13 H 3.076047 2.431223 0.000000 14 C 3.254786 2.712882 2.792270 0.000000 15 C 3.228947 2.887555 3.892017 1.394805 0.000000 16 C 4.331484 3.633951 4.882251 2.424685 1.399871 17 C 5.228029 4.140209 5.023465 2.808531 2.423875 18 C 5.252600 4.029231 4.231941 2.432099 2.794346 19 C 4.389299 3.372380 3.041382 1.405322 2.413874 20 H 4.869489 3.866562 2.794937 2.155471 3.395887 21 H 6.207338 4.857012 4.819464 3.415239 3.880633 22 H 6.166803 5.015312 6.017864 3.894572 3.408764 23 H 4.772959 4.262580 5.809479 3.404704 2.154566 24 H 2.856671 3.117341 4.289809 2.142370 1.085056 25 H 3.849820 3.791942 2.357655 2.128799 3.362631 26 O 2.899954 3.676353 3.359187 2.452473 2.889792 27 H 2.342378 3.525190 3.418184 3.065832 3.359386 16 17 18 19 20 16 C 0.000000 17 C 1.394859 0.000000 18 C 2.416738 1.400294 0.000000 19 C 2.785969 2.418737 1.393912 0.000000 20 H 3.873852 3.407178 2.157500 1.088042 0.000000 21 H 3.402216 2.159908 1.086370 2.153734 2.485577 22 H 2.156271 1.086043 2.160132 3.403424 4.305745 23 H 1.086421 2.155550 3.403462 3.872320 4.960121 24 H 2.164108 3.409297 3.878565 3.393566 4.285160 25 H 4.519837 4.777340 4.000489 2.626956 2.403356 26 O 4.271927 5.086028 4.850157 3.692648 3.996166 27 H 4.752670 5.663462 5.496925 4.350879 4.653376 21 22 23 24 25 21 H 0.000000 22 H 2.489378 0.000000 23 H 4.302934 2.486314 0.000000 24 H 4.964612 4.308635 2.489062 0.000000 25 H 4.690709 5.841998 5.465022 3.685346 0.000000 26 O 5.796551 6.145701 4.918598 2.563237 2.026464 27 H 6.463123 6.713186 5.307207 2.847841 2.682709 26 27 26 O 0.000000 27 H 0.971333 0.000000 Stoichiometry C10H15NO Framework group C1[X(C10H15NO)] Deg. of freedom 75 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 0.546830 0.298343 -0.851001 2 6 0 1.527229 -0.347262 0.169185 3 7 0 2.891353 0.041432 -0.214819 4 6 0 3.932842 -0.856319 0.265371 5 1 0 4.910198 -0.497879 -0.072877 6 1 0 3.948502 -0.859766 1.360343 7 1 0 3.813822 -1.906642 -0.061292 8 1 0 2.944207 0.111382 -1.228887 9 6 0 1.255593 0.070692 1.623020 10 1 0 2.026086 -0.328780 2.288339 11 1 0 1.264332 1.160696 1.740748 12 1 0 0.285876 -0.303983 1.959909 13 1 0 1.362611 -1.438511 0.098636 14 6 0 -0.902262 0.101478 -0.445015 15 6 0 -1.607796 1.070629 0.268039 16 6 0 -2.922580 0.827056 0.682348 17 6 0 -3.541273 -0.386654 0.382749 18 6 0 -2.845072 -1.358290 -0.346670 19 6 0 -1.536768 -1.112256 -0.759946 20 1 0 -0.996318 -1.856745 -1.340881 21 1 0 -3.327782 -2.297786 -0.600713 22 1 0 -4.561977 -0.573459 0.703303 23 1 0 -3.461934 1.592301 1.233536 24 1 0 -1.136850 2.029151 0.459858 25 1 0 0.700711 -0.220380 -1.808347 26 8 0 0.873681 1.665827 -1.088026 27 1 0 1.559133 1.929265 -0.452225 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0386031 0.5015859 0.4813888 Standard basis: 6-31G(d) (6D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 396 primitive gaussians, 210 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 704.7933665182 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 210 RedAO= T EigKep= 4.71D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/379058/Gau-26602.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999191 0.039679 -0.001218 0.006384 Ang= 4.61 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.738005 -0.674307 -0.005837 -0.024990 Ang= -84.88 deg. Keep R1 ints in memory in canonical form, NReq=250284922. 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) = -520.049904240 A.U. after 13 cycles NFock= 13 Conv=0.37D-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 0.003251907 0.001668986 0.001634647 2 6 -0.001358496 0.002013400 -0.002165133 3 7 -0.000691147 -0.000267021 -0.002095141 4 6 -0.000245726 0.000847626 0.002892678 5 1 0.000317298 -0.000368975 -0.000195750 6 1 0.000686623 0.000128397 -0.000178829 7 1 0.000338854 -0.000036134 -0.000794173 8 1 0.000156286 -0.001183401 0.000886676 9 6 0.000226461 -0.000352009 0.000252925 10 1 -0.000579580 -0.000094788 0.000764576 11 1 0.000410134 -0.000901856 -0.000524156 12 1 -0.000108346 0.000481933 0.000435289 13 1 0.001260485 -0.000472462 0.001171130 14 6 -0.001165604 -0.005183454 0.001166157 15 6 -0.002161511 -0.000115531 -0.004140810 16 6 0.002996701 -0.000306290 0.001125310 17 6 0.000767663 -0.001903193 0.001561290 18 6 -0.000241735 0.002008734 -0.001396163 19 6 0.001548928 0.003638432 -0.001055596 20 1 -0.000811966 -0.000441171 0.000234323 21 1 -0.000261299 -0.000300374 0.000191532 22 1 -0.000472999 -0.000047829 -0.000234097 23 1 -0.000210710 0.000271754 -0.000328114 24 1 -0.000196242 0.000733535 0.000729440 25 1 -0.000431122 -0.001735994 0.000713785 26 8 -0.003491228 0.004163124 -0.003108060 27 1 0.000466371 -0.002245438 0.002456265 ------------------------------------------------------------------- Cartesian Forces: Max 0.005183454 RMS 0.001565852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005724703 RMS 0.001128166 Search for a local minimum. Step number 13 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 13 ITU= 0 -1 1 1 1 1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00014 0.00262 0.00546 0.00677 0.00995 Eigenvalues --- 0.01174 0.02055 0.02660 0.02807 0.02828 Eigenvalues --- 0.02845 0.02862 0.02865 0.02872 0.02876 Eigenvalues --- 0.02902 0.04102 0.05032 0.05186 0.05434 Eigenvalues --- 0.05538 0.06118 0.06341 0.07198 0.07639 Eigenvalues --- 0.08188 0.11415 0.14951 0.15837 0.15986 Eigenvalues --- 0.15998 0.15999 0.16002 0.16008 0.16024 Eigenvalues --- 0.16067 0.16082 0.16190 0.16988 0.18495 Eigenvalues --- 0.19448 0.20821 0.21983 0.22033 0.23082 Eigenvalues --- 0.23260 0.23857 0.28369 0.28918 0.30297 Eigenvalues --- 0.31800 0.32087 0.32185 0.32208 0.32227 Eigenvalues --- 0.32236 0.32387 0.32649 0.33197 0.33262 Eigenvalues --- 0.33388 0.33576 0.33969 0.37368 0.38352 Eigenvalues --- 0.44087 0.44397 0.50064 0.50437 0.52189 Eigenvalues --- 0.56527 0.56677 0.58234 0.59714 0.89691 RFO step: Lambda=-8.90926729D-04 EMin= 1.39561942D-04 Quartic linear search produced a step of 0.63037. Iteration 1 RMS(Cart)= 0.11722673 RMS(Int)= 0.02014518 Iteration 2 RMS(Cart)= 0.02070784 RMS(Int)= 0.00128723 Iteration 3 RMS(Cart)= 0.00129290 RMS(Int)= 0.00008661 Iteration 4 RMS(Cart)= 0.00000370 RMS(Int)= 0.00008658 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93898 0.00032 0.00084 -0.00233 -0.00149 2.93749 R2 2.86806 0.00107 -0.00387 0.00024 -0.00363 2.86443 R3 2.07807 0.00158 0.00096 0.00372 0.00468 2.08275 R4 2.69445 -0.00096 -0.00045 -0.00215 -0.00260 2.69185 R5 2.77692 0.00069 0.00037 -0.00240 -0.00204 2.77488 R6 2.90435 -0.00067 0.00209 0.00896 0.01104 2.91539 R7 2.08975 0.00016 0.00057 0.00236 0.00293 2.09268 R8 2.75229 0.00175 0.00198 0.00655 0.00854 2.76082 R9 1.92346 0.00060 0.00135 0.00334 0.00469 1.92814 R10 2.06847 0.00025 -0.00001 0.00063 0.00062 2.06908 R11 2.06942 -0.00029 -0.00038 0.00045 0.00007 2.06949 R12 2.09074 -0.00043 -0.00044 -0.00044 -0.00088 2.08986 R13 2.06654 0.00066 -0.00012 0.00093 0.00081 2.06735 R14 2.07185 -0.00014 -0.00055 -0.00103 -0.00158 2.07027 R15 2.06510 -0.00003 -0.00099 -0.00200 -0.00299 2.06211 R16 2.63580 0.00194 -0.00100 0.00190 0.00092 2.63672 R17 2.65567 -0.00264 0.00137 0.00201 0.00340 2.65908 R18 2.64537 -0.00273 0.00111 -0.00031 0.00080 2.64617 R19 2.05046 0.00025 0.00070 0.00227 0.00297 2.05343 R20 2.63590 0.00002 -0.00022 -0.00101 -0.00126 2.63464 R21 2.05304 0.00045 0.00015 0.00177 0.00192 2.05496 R22 2.64617 -0.00247 0.00144 0.00029 0.00170 2.64787 R23 2.05232 0.00053 0.00017 0.00183 0.00200 2.05432 R24 2.63411 0.00000 -0.00055 -0.00094 -0.00149 2.63262 R25 2.05294 0.00042 0.00016 0.00179 0.00195 2.05489 R26 2.05610 0.00026 0.00047 0.00099 0.00146 2.05756 R27 1.83555 -0.00009 0.00068 0.00232 0.00300 1.83856 A1 1.95257 0.00572 -0.00616 -0.00241 -0.00867 1.94390 A2 1.86194 -0.00129 -0.00276 -0.00625 -0.00907 1.85286 A3 1.94192 -0.00247 -0.00013 -0.00350 -0.00368 1.93824 A4 1.88105 -0.00151 -0.00048 -0.00205 -0.00268 1.87837 A5 1.96897 -0.00304 -0.00057 -0.00139 -0.00205 1.96693 A6 1.85001 0.00250 0.01109 0.01643 0.02754 1.87755 A7 1.87965 -0.00175 -0.00538 -0.00647 -0.01186 1.86779 A8 1.97818 0.00079 0.00128 0.00378 0.00495 1.98312 A9 1.84829 0.00096 -0.00376 -0.00911 -0.01280 1.83549 A10 1.91700 0.00083 -0.00214 -0.00813 -0.01031 1.90669 A11 1.96334 -0.00054 0.00813 0.01098 0.01905 1.98239 A12 1.87800 -0.00028 0.00221 0.00947 0.01169 1.88968 A13 1.99832 0.00249 -0.00178 -0.00625 -0.00833 1.98998 A14 1.90364 -0.00073 -0.00413 -0.00465 -0.00935 1.89429 A15 1.91103 -0.00109 -0.00777 -0.01848 -0.02661 1.88442 A16 1.91216 -0.00037 0.00142 0.00320 0.00461 1.91677 A17 1.91966 0.00034 0.00004 0.00166 0.00169 1.92135 A18 1.99424 -0.00087 -0.00188 -0.00685 -0.00873 1.98551 A19 1.87261 0.00006 -0.00014 -0.00092 -0.00107 1.87154 A20 1.89198 0.00021 0.00128 0.00269 0.00398 1.89596 A21 1.86897 0.00071 -0.00065 0.00046 -0.00020 1.86877 A22 1.93012 0.00013 0.00284 0.00724 0.01010 1.94022 A23 1.95037 -0.00162 -0.00028 -0.00563 -0.00590 1.94448 A24 1.93394 0.00099 -0.00226 -0.00034 -0.00260 1.93134 A25 1.86735 0.00086 -0.00063 -0.00672 -0.00734 1.86001 A26 1.88853 -0.00062 -0.00136 -0.00548 -0.00683 1.88170 A27 1.89108 0.00027 0.00170 0.01077 0.01248 1.90355 A28 2.12891 -0.00177 0.00175 -0.00891 -0.00741 2.12150 A29 2.07507 0.00279 -0.00351 0.01027 0.00650 2.08157 A30 2.07863 -0.00100 0.00142 -0.00188 -0.00058 2.07805 A31 2.10074 0.00043 -0.00090 0.00138 0.00053 2.10128 A32 2.07674 -0.00011 -0.00004 -0.00222 -0.00230 2.07444 A33 2.10486 -0.00030 0.00079 0.00089 0.00163 2.10649 A34 2.09951 -0.00003 -0.00029 -0.00102 -0.00131 2.09820 A35 2.08733 0.00015 -0.00005 0.00023 0.00017 2.08751 A36 2.09632 -0.00012 0.00034 0.00081 0.00115 2.09747 A37 2.08877 -0.00016 0.00109 0.00116 0.00223 2.09100 A38 2.09802 0.00014 -0.00022 0.00062 0.00041 2.09843 A39 2.09632 0.00002 -0.00088 -0.00178 -0.00265 2.09367 A40 2.09280 0.00033 -0.00092 -0.00017 -0.00109 2.09171 A41 2.09551 -0.00009 -0.00064 -0.00155 -0.00220 2.09331 A42 2.09481 -0.00024 0.00153 0.00168 0.00320 2.09800 A43 2.10572 0.00043 -0.00043 0.00048 0.00011 2.10583 A44 2.07870 0.00069 -0.00367 -0.00305 -0.00675 2.07195 A45 2.09872 -0.00112 0.00410 0.00258 0.00664 2.10536 A46 1.88922 -0.00374 0.00305 0.00697 0.01002 1.89923 D1 -3.01751 0.00010 0.01571 0.01248 0.02825 -2.98926 D2 -0.89327 0.00042 0.01001 0.00008 0.01012 -0.88315 D3 1.16157 0.00113 0.01103 0.00789 0.01888 1.18044 D4 1.21267 -0.00043 0.02144 0.02009 0.04153 1.25421 D5 -2.94628 -0.00011 0.01574 0.00769 0.02340 -2.92288 D6 -0.89144 0.00059 0.01675 0.01550 0.03216 -0.85928 D7 -0.79747 -0.00140 0.00989 0.00591 0.01587 -0.78160 D8 1.32677 -0.00109 0.00419 -0.00649 -0.00226 1.32450 D9 -2.90158 -0.00038 0.00520 0.00132 0.00650 -2.89508 D10 1.66577 0.00043 -0.10775 -0.03164 -0.13937 1.52640 D11 -1.43882 -0.00006 -0.09122 -0.01542 -0.10666 -1.54548 D12 -2.57589 0.00117 -0.11494 -0.04185 -0.15676 -2.73265 D13 0.60270 0.00068 -0.09841 -0.02564 -0.12405 0.47865 D14 -0.53961 0.00155 -0.10200 -0.02380 -0.12581 -0.66542 D15 2.63897 0.00106 -0.08547 -0.00759 -0.09310 2.54588 D16 -0.14966 0.00001 0.16433 0.17100 0.33536 0.18569 D17 2.06141 0.00328 0.15543 0.16379 0.31917 2.38058 D18 -2.16717 0.00136 0.16141 0.17083 0.33227 -1.83490 D19 -2.73687 -0.00025 -0.04504 -0.05892 -0.10385 -2.84073 D20 -0.58908 -0.00047 -0.05980 -0.09109 -0.15075 -0.73983 D21 1.38449 -0.00060 -0.04174 -0.05430 -0.09608 1.28840 D22 -2.75090 -0.00082 -0.05650 -0.08647 -0.14298 -2.89388 D23 -0.70677 -0.00047 -0.04834 -0.06788 -0.11632 -0.82309 D24 1.44103 -0.00069 -0.06310 -0.10005 -0.16322 1.27781 D25 -3.04544 0.00080 0.00663 -0.00899 -0.00234 -3.04778 D26 -0.96722 0.00092 0.00753 -0.01630 -0.00875 -0.97597 D27 1.14364 0.00084 0.00794 -0.00665 0.00132 1.14496 D28 -0.94224 -0.00032 -0.00095 -0.02053 -0.02147 -0.96371 D29 1.13598 -0.00021 -0.00004 -0.02784 -0.02788 1.10810 D30 -3.03634 -0.00028 0.00037 -0.01818 -0.01781 -3.05415 D31 1.20028 -0.00066 0.00909 -0.00604 0.00303 1.20330 D32 -3.00469 -0.00054 0.01000 -0.01335 -0.00338 -3.00807 D33 -0.89382 -0.00062 0.01040 -0.00369 0.00668 -0.88714 D34 3.13238 -0.00045 0.01048 -0.00694 0.00367 3.13605 D35 -1.09649 -0.00040 0.01117 -0.00517 0.00614 -1.09035 D36 1.00581 0.00017 0.00906 -0.00806 0.00115 1.00696 D37 0.98857 -0.00044 0.02335 0.01786 0.04106 1.02963 D38 3.04288 -0.00039 0.02405 0.01963 0.04354 3.08642 D39 -1.13800 0.00018 0.02193 0.01675 0.03854 -1.09946 D40 -3.08650 -0.00054 0.01795 0.01824 0.03612 -3.05038 D41 0.09899 -0.00087 0.02250 0.01694 0.03938 0.13836 D42 0.01802 0.00003 0.00137 0.00225 0.00362 0.02164 D43 -3.07968 -0.00031 0.00592 0.00095 0.00688 -3.07280 D44 3.08569 0.00038 -0.01820 -0.01862 -0.03691 3.04878 D45 -0.06642 0.00047 -0.01850 -0.01771 -0.03629 -0.10271 D46 -0.01999 -0.00008 -0.00216 -0.00272 -0.00487 -0.02486 D47 3.11108 0.00001 -0.00246 -0.00181 -0.00425 3.10684 D48 -0.00297 0.00001 0.00053 -0.00010 0.00041 -0.00256 D49 -3.13724 -0.00006 -0.00015 -0.00322 -0.00336 -3.14061 D50 3.09401 0.00036 -0.00412 0.00114 -0.00301 3.09100 D51 -0.04026 0.00029 -0.00479 -0.00197 -0.00678 -0.04704 D52 -0.01042 -0.00001 -0.00164 -0.00164 -0.00328 -0.01370 D53 -3.13966 -0.00002 -0.00056 -0.00093 -0.00148 -3.14115 D54 3.12381 0.00006 -0.00097 0.00149 0.00051 3.12432 D55 -0.00543 0.00005 0.00012 0.00220 0.00231 -0.00312 D56 0.00848 -0.00003 0.00086 0.00117 0.00204 0.01052 D57 -3.12012 -0.00005 0.00366 0.00474 0.00838 -3.11173 D58 3.13774 -0.00002 -0.00023 0.00048 0.00027 3.13800 D59 0.00914 -0.00004 0.00258 0.00405 0.00661 0.01575 D60 0.00679 0.00009 0.00104 0.00104 0.00207 0.00886 D61 -3.12416 -0.00001 0.00139 0.00016 0.00152 -3.12264 D62 3.13540 0.00011 -0.00177 -0.00255 -0.00433 3.13106 D63 0.00444 0.00001 -0.00142 -0.00344 -0.00489 -0.00045 Item Value Threshold Converged? Maximum Force 0.005725 0.000450 NO RMS Force 0.001128 0.000300 NO Maximum Displacement 0.539246 0.001800 NO RMS Displacement 0.126607 0.001200 NO Predicted change in Energy=-9.719129D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001808 -0.449922 0.012379 2 6 0 -0.074236 0.065886 1.476966 3 7 0 1.303476 0.120027 1.982127 4 6 0 1.400464 0.197629 3.437801 5 1 0 2.452764 0.228847 3.738674 6 1 0 0.932777 1.120336 3.797224 7 1 0 0.907712 -0.641897 3.962605 8 1 0 1.793608 -0.721762 1.678425 9 6 0 -0.719809 1.460752 1.609969 10 1 0 -0.664981 1.824791 2.640158 11 1 0 -0.203624 2.201180 0.989057 12 1 0 -1.772205 1.426780 1.323482 13 1 0 -0.713227 -0.664683 2.010150 14 6 0 -1.347093 -0.343767 -0.677959 15 6 0 -1.739128 0.821345 -1.338004 16 6 0 -3.028204 0.932708 -1.873450 17 6 0 -3.931253 -0.122748 -1.753935 18 6 0 -3.540406 -1.304237 -1.109988 19 6 0 -2.256043 -1.413584 -0.581547 20 1 0 -1.933092 -2.332088 -0.094140 21 1 0 -4.233678 -2.139055 -1.040050 22 1 0 -4.931927 -0.036679 -2.169906 23 1 0 -3.319893 1.846267 -2.386139 24 1 0 -1.013923 1.620175 -1.467256 25 1 0 0.257008 -1.519340 0.076219 26 8 0 1.039099 0.202242 -0.708942 27 1 0 1.587022 0.706104 -0.082459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554452 0.000000 3 N 2.430744 1.468404 0.000000 4 C 3.757553 2.457025 1.460964 0.000000 5 H 4.513416 3.395233 2.101942 1.094913 0.000000 6 H 4.202882 2.740354 2.105378 1.095128 1.763105 7 H 4.058124 2.764703 2.158576 1.105906 1.787604 8 H 2.464372 2.037111 1.020330 2.023672 2.362789 9 C 2.592006 1.542759 2.455550 3.071157 4.014249 10 H 3.538268 2.189918 2.685898 2.747718 3.670709 11 H 2.832485 2.194146 2.754767 3.547346 4.301963 12 H 2.894012 2.181441 3.406057 4.005869 5.011841 13 H 2.131509 1.107396 2.164173 2.692482 3.716139 14 C 1.515792 2.536076 3.783739 4.978118 5.854353 15 C 2.541246 3.356581 4.557692 5.749293 6.610270 16 C 3.824537 4.550010 5.855713 6.954338 7.876062 17 C 4.320584 5.034966 6.435797 7.448756 8.429000 18 C 3.809362 4.536949 5.920549 6.881147 7.859896 19 C 2.522492 3.344636 4.646995 5.667558 6.598087 20 H 2.698843 3.416724 4.560606 5.476009 6.362750 21 H 4.676484 5.338360 6.700528 7.566690 8.552875 22 H 5.407329 6.075143 7.492943 8.461706 9.461262 23 H 4.694151 5.350479 6.590690 7.675810 8.570469 24 H 2.738429 3.459373 4.418034 5.649113 6.407449 25 H 1.102142 2.141205 2.723069 3.944073 4.614226 26 O 1.424468 2.456889 2.705274 4.162461 4.666953 27 H 1.967174 2.366741 2.164809 3.561682 3.946940 6 7 8 9 10 6 H 0.000000 7 H 1.770155 0.000000 8 H 2.936608 2.451259 0.000000 9 C 2.762429 3.550332 3.329463 0.000000 10 H 2.094729 3.210418 3.668041 1.093993 0.000000 11 H 3.216432 4.261473 3.606627 1.095542 1.755179 12 H 3.678347 4.292593 4.178186 1.091222 1.765784 13 H 3.014840 2.537724 2.529332 2.162791 2.568408 14 C 5.231508 5.167965 3.944544 2.980669 4.022167 15 C 5.796468 6.102729 4.894920 3.184085 4.241046 16 C 6.919618 7.213207 6.213127 4.212092 5.172358 17 C 7.484612 7.507591 6.701787 4.912911 5.811153 18 C 7.068852 6.779060 6.047002 4.795738 5.667670 19 C 5.980214 5.590542 4.688898 3.927412 4.837141 20 H 5.939290 5.232982 4.429835 4.331476 5.134603 21 H 7.791990 7.328160 6.762175 5.685815 6.480093 22 H 8.446306 8.489722 7.778934 5.854203 6.693924 23 H 7.539639 8.023101 7.018785 4.783088 5.684425 24 H 5.635089 6.188137 4.823091 3.095356 4.127284 25 H 4.611989 4.036994 2.358885 3.491062 4.313591 26 O 4.599972 4.749020 2.668818 3.170954 4.093046 27 H 3.956206 4.317536 2.276442 2.958932 3.706160 11 12 13 14 15 11 H 0.000000 12 H 1.781005 0.000000 13 H 3.084720 2.442778 0.000000 14 C 3.250111 2.705794 2.780415 0.000000 15 C 3.110776 2.729680 3.804062 1.395291 0.000000 16 C 4.216778 3.470160 4.795115 2.425844 1.400293 17 C 5.178790 4.066082 4.981739 2.807928 2.422752 18 C 5.275230 4.062852 4.258784 2.433059 2.795478 19 C 4.443618 3.454114 3.107737 1.407122 2.415437 20 H 4.971408 4.020526 2.948958 2.153522 3.395432 21 H 6.260691 4.935617 4.885803 3.418559 3.882722 22 H 6.110967 4.932476 5.971993 3.895029 3.409140 23 H 4.607498 4.041360 5.694466 3.406768 2.155892 24 H 2.650966 2.898380 4.171732 2.142676 1.086627 25 H 3.858462 3.788534 2.326346 2.126945 3.385763 26 O 2.902295 3.678813 3.348980 2.448060 2.915056 27 H 2.567063 3.712203 3.398414 3.172677 3.557098 16 17 18 19 20 16 C 0.000000 17 C 1.394192 0.000000 18 C 2.418501 1.401193 0.000000 19 C 2.787531 2.418073 1.393124 0.000000 20 H 3.876094 3.410095 2.161454 1.088813 0.000000 21 H 3.403447 2.160228 1.087400 2.155823 2.494935 22 H 2.156794 1.087101 2.160199 3.402809 4.309376 23 H 1.087439 2.156493 3.406297 3.874913 4.963378 24 H 2.166779 3.410394 3.881101 3.395738 4.283772 25 H 4.539423 4.779274 3.984183 2.599859 2.342247 26 O 4.293321 5.089403 4.837580 3.672204 3.954078 27 H 4.955735 5.825135 5.602483 4.417162 4.649941 21 22 23 24 25 21 H 0.000000 22 H 2.486788 0.000000 23 H 4.304620 2.488151 0.000000 24 H 4.968012 4.311571 2.492582 0.000000 25 H 4.668657 5.845375 5.494064 3.722114 0.000000 26 O 5.778709 6.151801 4.951425 2.607771 2.047435 27 H 6.549234 6.885192 5.539380 3.085142 2.597445 26 27 26 O 0.000000 27 H 0.972922 0.000000 Stoichiometry C10H15NO Framework group C1[X(C10H15NO)] Deg. of freedom 75 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 0.542693 0.116432 -0.924830 2 6 0 1.505053 -0.353878 0.201665 3 7 0 2.869299 -0.033799 -0.237188 4 6 0 3.912481 -0.747455 0.495535 5 1 0 4.897312 -0.463072 0.110738 6 1 0 3.885375 -0.469714 1.554511 7 1 0 3.818226 -1.848227 0.446071 8 1 0 2.957262 -0.274765 -1.224746 9 6 0 1.238011 0.319200 1.563928 10 1 0 1.993725 0.032397 2.301126 11 1 0 1.277158 1.411191 1.484970 12 1 0 0.262390 0.024784 1.954117 13 1 0 1.317338 -1.440023 0.308338 14 6 0 -0.905697 0.028638 -0.486555 15 6 0 -1.529972 1.079654 0.186113 16 6 0 -2.833500 0.932425 0.675968 17 6 0 -3.520743 -0.266679 0.492618 18 6 0 -2.909481 -1.321089 -0.198702 19 6 0 -1.613917 -1.170427 -0.688201 20 1 0 -1.133251 -1.975007 -1.242389 21 1 0 -3.453725 -2.247290 -0.367194 22 1 0 -4.532881 -0.381065 0.872460 23 1 0 -3.308100 1.760228 1.197524 24 1 0 -1.004484 2.025790 0.283305 25 1 0 0.681594 -0.588083 -1.760941 26 8 0 0.897747 1.414280 -1.392416 27 1 0 1.765425 1.654278 -1.023480 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0370603 0.4998391 0.4907404 Standard basis: 6-31G(d) (6D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 396 primitive gaussians, 210 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 705.9656375110 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 210 RedAO= T EigKep= 4.73D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "/scratch/webmo-13362/379058/Gau-26602.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996910 0.078262 -0.001241 0.006692 Ang= 9.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 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. Keep R1 ints in memory in canonical form, NReq=250284922. 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) = -520.050384006 A.U. after 13 cycles NFock= 13 Conv=0.31D-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 0.005675032 0.001373886 0.001840310 2 6 -0.004114615 0.006767928 -0.002965302 3 7 0.000731119 -0.004197232 0.001760901 4 6 -0.000236777 0.002019631 0.003551891 5 1 0.000145482 -0.000852817 -0.000700520 6 1 0.001502778 -0.000557516 -0.000515032 7 1 0.000851297 0.000163006 -0.000688912 8 1 -0.000285219 -0.000763456 0.000543507 9 6 0.001625725 -0.002270720 0.001444677 10 1 -0.000942230 -0.001324742 0.000711229 11 1 -0.000046888 -0.001750084 -0.001478193 12 1 -0.000320789 0.000862868 -0.000180213 13 1 0.002639952 0.001263290 0.002966494 14 6 -0.001303394 -0.005025015 0.000109719 15 6 -0.001859022 0.000638374 -0.006119569 16 6 0.003981759 0.000495770 0.000890354 17 6 -0.000375193 -0.003199513 0.001398408 18 6 -0.001165851 0.002375554 -0.002285344 19 6 0.004501279 0.004259924 0.000258347 20 1 -0.001580841 -0.000109847 0.000037614 21 1 0.000309375 0.000204272 0.000448344 22 1 0.000152672 0.000027841 0.000009969 23 1 -0.000032480 -0.000383330 -0.000095931 24 1 -0.001277606 0.000030433 0.001069949 25 1 0.000094119 -0.001712471 0.000412951 26 8 -0.006041441 0.004117419 -0.007521037 27 1 -0.002628242 -0.002453452 0.005095390 ------------------------------------------------------------------- Cartesian Forces: Max 0.007521037 RMS 0.002474142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011439089 RMS 0.002283494 Search for a local minimum. Step number 14 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -4.80D-04 DEPred=-9.72D-04 R= 4.94D-01 Trust test= 4.94D-01 RLast= 7.38D-01 DXMaxT set to 1.25D+00 ITU= 0 0 -1 1 1 1 1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00157 0.00246 0.00356 0.00680 0.00848 Eigenvalues --- 0.01026 0.02001 0.02721 0.02825 0.02834 Eigenvalues --- 0.02843 0.02856 0.02865 0.02872 0.02875 Eigenvalues --- 0.02891 0.04219 0.05086 0.05190 0.05427 Eigenvalues --- 0.05540 0.06013 0.06313 0.07161 0.07619 Eigenvalues --- 0.08065 0.11107 0.14761 0.15624 0.15846 Eigenvalues --- 0.15992 0.15999 0.16000 0.16006 0.16012 Eigenvalues --- 0.16039 0.16079 0.16192 0.16949 0.18463 Eigenvalues --- 0.19253 0.20809 0.21989 0.22002 0.22459 Eigenvalues --- 0.23170 0.23838 0.27596 0.29089 0.30106 Eigenvalues --- 0.31776 0.31895 0.32177 0.32212 0.32225 Eigenvalues --- 0.32234 0.32284 0.32584 0.33178 0.33254 Eigenvalues --- 0.33268 0.33407 0.33719 0.36848 0.38194 Eigenvalues --- 0.44067 0.44185 0.50193 0.50447 0.53043 Eigenvalues --- 0.56507 0.56694 0.57981 0.59714 0.78140 RFO step: Lambda=-1.98666490D-03 EMin= 1.57467763D-03 Quartic linear search produced a step of -0.25077. Iteration 1 RMS(Cart)= 0.11205778 RMS(Int)= 0.00343738 Iteration 2 RMS(Cart)= 0.00706785 RMS(Int)= 0.00004618 Iteration 3 RMS(Cart)= 0.00002383 RMS(Int)= 0.00004512 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93749 0.00390 0.00037 -0.00799 -0.00761 2.92988 R2 2.86443 0.00071 0.00091 0.01152 0.01243 2.87686 R3 2.08275 0.00171 -0.00117 0.00993 0.00875 2.09150 R4 2.69185 -0.00435 0.00065 -0.00708 -0.00642 2.68543 R5 2.77488 0.00375 0.00051 -0.00693 -0.00642 2.76846 R6 2.91539 -0.00415 -0.00277 0.01988 0.01711 2.93250 R7 2.09268 -0.00093 -0.00073 0.00653 0.00580 2.09847 R8 2.76082 0.00183 -0.00214 0.01666 0.01452 2.77534 R9 1.92814 0.00033 -0.00117 0.00659 0.00542 1.93356 R10 2.06908 -0.00008 -0.00016 0.00253 0.00238 2.07146 R11 2.06949 -0.00128 -0.00002 0.00203 0.00201 2.07151 R12 2.08986 -0.00083 0.00022 0.00002 0.00024 2.09010 R13 2.06735 0.00018 -0.00020 0.00379 0.00358 2.07093 R14 2.07027 -0.00037 0.00040 -0.00037 0.00003 2.07030 R15 2.06211 0.00033 0.00075 -0.00303 -0.00228 2.05983 R16 2.63672 0.00251 -0.00023 0.00748 0.00725 2.64397 R17 2.65908 -0.00443 -0.00085 -0.00080 -0.00166 2.65742 R18 2.64617 -0.00334 -0.00020 -0.00534 -0.00554 2.64063 R19 2.05343 -0.00096 -0.00074 0.00561 0.00487 2.05830 R20 2.63464 0.00053 0.00032 -0.00322 -0.00290 2.63174 R21 2.05496 -0.00027 -0.00048 0.00573 0.00524 2.06021 R22 2.64787 -0.00332 -0.00043 -0.00418 -0.00461 2.64326 R23 2.05432 -0.00014 -0.00050 0.00601 0.00551 2.05983 R24 2.63262 0.00052 0.00037 -0.00230 -0.00193 2.63069 R25 2.05489 -0.00033 -0.00049 0.00568 0.00519 2.06008 R26 2.05756 -0.00036 -0.00037 0.00423 0.00387 2.06142 R27 1.83856 0.00053 -0.00075 0.00238 0.00163 1.84019 A1 1.94390 0.01144 0.00217 0.00898 0.01119 1.95509 A2 1.85286 -0.00307 0.00228 -0.01597 -0.01366 1.83920 A3 1.93824 -0.00337 0.00092 -0.00493 -0.00400 1.93424 A4 1.87837 -0.00227 0.00067 -0.00598 -0.00524 1.87313 A5 1.96693 -0.00698 0.00051 -0.00418 -0.00365 1.96328 A6 1.87755 0.00425 -0.00691 0.02183 0.01490 1.89246 A7 1.86779 -0.00364 0.00297 -0.00093 0.00205 1.86984 A8 1.98312 0.00036 -0.00124 0.00764 0.00643 1.98955 A9 1.83549 0.00277 0.00321 -0.01733 -0.01418 1.82132 A10 1.90669 0.00389 0.00259 -0.01048 -0.00787 1.89882 A11 1.98239 -0.00229 -0.00478 0.00223 -0.00255 1.97984 A12 1.88968 -0.00124 -0.00293 0.01883 0.01592 1.90561 A13 1.98998 0.00707 0.00209 -0.01087 -0.00892 1.98107 A14 1.89429 -0.00254 0.00234 -0.00458 -0.00258 1.89171 A15 1.88442 -0.00181 0.00667 -0.03645 -0.02989 1.85452 A16 1.91677 -0.00138 -0.00116 0.00327 0.00209 1.91887 A17 1.92135 0.00056 -0.00042 0.00700 0.00659 1.92794 A18 1.98551 -0.00021 0.00219 -0.01598 -0.01378 1.97173 A19 1.87154 0.00027 0.00027 -0.00289 -0.00263 1.86891 A20 1.89596 0.00007 -0.00100 0.00325 0.00224 1.89820 A21 1.86877 0.00077 0.00005 0.00597 0.00604 1.87481 A22 1.94022 -0.00084 -0.00253 0.01305 0.01050 1.95071 A23 1.94448 -0.00234 0.00148 -0.01438 -0.01289 1.93158 A24 1.93134 0.00149 0.00065 0.00676 0.00740 1.93874 A25 1.86001 0.00220 0.00184 -0.01735 -0.01552 1.84449 A26 1.88170 -0.00038 0.00171 -0.01415 -0.01247 1.86923 A27 1.90355 -0.00006 -0.00313 0.02560 0.02248 1.92603 A28 2.12150 0.00042 0.00186 -0.02701 -0.02512 2.09638 A29 2.08157 0.00061 -0.00163 0.03610 0.03451 2.11608 A30 2.07805 -0.00096 0.00014 -0.00945 -0.00926 2.06879 A31 2.10128 0.00039 -0.00013 0.00647 0.00630 2.10758 A32 2.07444 0.00019 0.00058 -0.00521 -0.00468 2.06977 A33 2.10649 -0.00057 -0.00041 -0.00065 -0.00110 2.10539 A34 2.09820 0.00002 0.00033 -0.00215 -0.00183 2.09637 A35 2.08751 0.00019 -0.00004 0.00119 0.00114 2.08865 A36 2.09747 -0.00021 -0.00029 0.00098 0.00069 2.09816 A37 2.09100 -0.00055 -0.00056 0.00006 -0.00050 2.09050 A38 2.09843 0.00022 -0.00010 0.00283 0.00273 2.10115 A39 2.09367 0.00033 0.00067 -0.00289 -0.00222 2.09145 A40 2.09171 0.00061 0.00027 0.00185 0.00212 2.09383 A41 2.09331 0.00002 0.00055 -0.00308 -0.00253 2.09079 A42 2.09800 -0.00063 -0.00080 0.00118 0.00038 2.09838 A43 2.10583 0.00048 -0.00003 0.00313 0.00309 2.10892 A44 2.07195 0.00126 0.00169 0.00088 0.00257 2.07452 A45 2.10536 -0.00175 -0.00167 -0.00395 -0.00562 2.09974 A46 1.89923 -0.01126 -0.00251 0.01181 0.00930 1.90854 D1 -2.98926 -0.00131 -0.00708 -0.02406 -0.03116 -3.02041 D2 -0.88315 0.00127 -0.00254 -0.03312 -0.03565 -0.91881 D3 1.18044 0.00173 -0.00473 -0.01715 -0.02192 1.15852 D4 1.25421 -0.00279 -0.01042 -0.01227 -0.02266 1.23155 D5 -2.92288 -0.00021 -0.00587 -0.02133 -0.02715 -2.95003 D6 -0.85928 0.00025 -0.00807 -0.00536 -0.01342 -0.87270 D7 -0.78160 -0.00434 -0.00398 -0.02649 -0.03048 -0.81208 D8 1.32450 -0.00176 0.00057 -0.03555 -0.03498 1.28953 D9 -2.89508 -0.00130 -0.00163 -0.01958 -0.02124 -2.91633 D10 1.52640 0.00136 0.03495 0.15277 0.18772 1.71412 D11 -1.54548 0.00018 0.02675 0.15921 0.18596 -1.35952 D12 -2.73265 0.00256 0.03931 0.13490 0.17421 -2.55844 D13 0.47865 0.00138 0.03111 0.14134 0.17245 0.65110 D14 -0.66542 0.00223 0.03155 0.15549 0.18703 -0.47839 D15 2.54588 0.00105 0.02335 0.16192 0.18527 2.73115 D16 0.18569 -0.00278 -0.08410 0.07231 -0.01181 0.17388 D17 2.38058 0.00438 -0.08004 0.07712 -0.00291 2.37767 D18 -1.83490 0.00024 -0.08332 0.08144 -0.00187 -1.83677 D19 -2.84073 -0.00055 0.02604 -0.04901 -0.02296 -2.86369 D20 -0.73983 -0.00008 0.03780 -0.10574 -0.06798 -0.80781 D21 1.28840 -0.00105 0.02409 -0.05147 -0.02733 1.26108 D22 -2.89388 -0.00058 0.03586 -0.10820 -0.07236 -2.96624 D23 -0.82309 -0.00072 0.02917 -0.06953 -0.04033 -0.86342 D24 1.27781 -0.00025 0.04093 -0.12626 -0.08536 1.19246 D25 -3.04778 0.00120 0.00059 -0.01743 -0.01682 -3.06460 D26 -0.97597 0.00188 0.00219 -0.04011 -0.03789 -1.01386 D27 1.14496 0.00124 -0.00033 -0.01268 -0.01299 1.13197 D28 -0.96371 -0.00047 0.00538 -0.02099 -0.01559 -0.97930 D29 1.10810 0.00021 0.00699 -0.04367 -0.03667 1.07144 D30 -3.05415 -0.00043 0.00447 -0.01623 -0.01177 -3.06592 D31 1.20330 -0.00163 -0.00076 -0.01273 -0.01351 1.18979 D32 -3.00807 -0.00095 0.00085 -0.03541 -0.03459 -3.04266 D33 -0.88714 -0.00159 -0.00168 -0.00798 -0.00969 -0.89683 D34 3.13605 -0.00071 -0.00092 -0.04665 -0.04746 3.08859 D35 -1.09035 -0.00087 -0.00154 -0.04400 -0.04543 -1.13577 D36 1.00696 0.00038 -0.00029 -0.04212 -0.04232 0.96464 D37 1.02963 -0.00072 -0.01030 -0.00796 -0.01836 1.01127 D38 3.08642 -0.00089 -0.01092 -0.00531 -0.01632 3.07010 D39 -1.09946 0.00036 -0.00967 -0.00343 -0.01322 -1.11268 D40 -3.05038 -0.00116 -0.00906 0.00845 -0.00055 -3.05093 D41 0.13836 -0.00146 -0.00987 -0.00611 -0.01592 0.12244 D42 0.02164 0.00007 -0.00091 0.00381 0.00290 0.02454 D43 -3.07280 -0.00022 -0.00172 -0.01075 -0.01248 -3.08528 D44 3.04878 0.00104 0.00926 -0.01088 -0.00157 3.04721 D45 -0.10271 0.00115 0.00910 -0.00408 0.00509 -0.09762 D46 -0.02486 -0.00017 0.00122 -0.00384 -0.00262 -0.02748 D47 3.10684 -0.00006 0.00106 0.00296 0.00403 3.11087 D48 -0.00256 0.00004 -0.00010 -0.00131 -0.00142 -0.00398 D49 -3.14061 0.00001 0.00084 -0.00842 -0.00759 3.13499 D50 3.09100 0.00036 0.00075 0.01339 0.01418 3.10518 D51 -0.04704 0.00033 0.00170 0.00628 0.00801 -0.03904 D52 -0.01370 -0.00007 0.00082 -0.00132 -0.00051 -0.01421 D53 -3.14115 -0.00007 0.00037 -0.00138 -0.00101 3.14103 D54 3.12432 -0.00003 -0.00013 0.00583 0.00570 3.13002 D55 -0.00312 -0.00003 -0.00058 0.00577 0.00520 0.00208 D56 0.01052 -0.00002 -0.00051 0.00129 0.00078 0.01130 D57 -3.11173 -0.00012 -0.00210 0.00410 0.00201 -3.10972 D58 3.13800 -0.00002 -0.00007 0.00139 0.00132 3.13932 D59 0.01575 -0.00012 -0.00166 0.00420 0.00255 0.01830 D60 0.00886 0.00016 -0.00052 0.00144 0.00094 0.00980 D61 -3.12264 0.00003 -0.00038 -0.00552 -0.00586 -3.12850 D62 3.13106 0.00027 0.00109 -0.00142 -0.00033 3.13073 D63 -0.00045 0.00014 0.00123 -0.00838 -0.00713 -0.00758 Item Value Threshold Converged? Maximum Force 0.011439 0.000450 NO RMS Force 0.002283 0.000300 NO Maximum Displacement 0.429457 0.001800 NO RMS Displacement 0.113101 0.001200 NO Predicted change in Energy=-1.352130D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017891 -0.385192 -0.015636 2 6 0 -0.057381 0.046951 1.471441 3 7 0 1.318577 0.125561 1.968236 4 6 0 1.411313 0.158646 3.433580 5 1 0 2.463298 0.162682 3.741642 6 1 0 0.957479 1.076218 3.825673 7 1 0 0.902192 -0.695589 3.917717 8 1 0 1.818480 -0.715387 1.668509 9 6 0 -0.749060 1.417831 1.695935 10 1 0 -0.713676 1.723482 2.747742 11 1 0 -0.231545 2.207694 1.140468 12 1 0 -1.799839 1.378513 1.408782 13 1 0 -0.658331 -0.749215 1.959406 14 6 0 -1.344617 -0.338788 -0.693147 15 6 0 -1.703191 0.765617 -1.473705 16 6 0 -2.987895 0.872723 -2.012852 17 6 0 -3.928626 -0.127636 -1.780893 18 6 0 -3.577977 -1.248179 -1.020668 19 6 0 -2.296220 -1.353587 -0.487809 20 1 0 -2.013045 -2.230729 0.095633 21 1 0 -4.304785 -2.045427 -0.863925 22 1 0 -4.932204 -0.048394 -2.198848 23 1 0 -3.250228 1.743982 -2.613398 24 1 0 -0.950608 1.526146 -1.677612 25 1 0 0.341147 -1.443556 0.002271 26 8 0 0.997656 0.372073 -0.712806 27 1 0 1.520590 0.888865 -0.074275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550423 0.000000 3 N 2.426602 1.465007 0.000000 4 C 3.759585 2.453473 1.468649 0.000000 5 H 4.516339 3.394264 2.111098 1.096171 0.000000 6 H 4.215946 2.762561 2.117596 1.096194 1.763264 7 H 4.043464 2.730643 2.155955 1.106033 1.790163 8 H 2.487467 2.034416 1.023197 2.011267 2.341938 9 C 2.601650 1.551815 2.453412 3.045024 4.009933 10 H 3.552176 2.206903 2.700191 2.726658 3.676561 11 H 2.849886 2.192871 2.724583 3.486537 4.267359 12 H 2.905816 2.193887 3.406962 3.987402 5.009472 13 H 2.119100 1.110465 2.161823 2.698301 3.708435 14 C 1.522368 2.547786 3.793571 4.987231 5.866775 15 C 2.532283 3.449501 4.624685 5.843801 6.702463 16 C 3.821777 4.627106 5.912108 7.037511 7.958258 17 C 4.330989 5.059120 6.453930 7.469112 8.452181 18 C 3.832115 4.503617 5.898894 6.834654 7.820942 19 C 2.552616 3.288247 4.613761 5.604458 6.545253 20 H 2.746469 3.302317 4.489816 5.345768 6.249756 21 H 4.707601 5.279433 6.660069 7.483333 8.479029 22 H 5.420636 6.102787 7.514460 8.485713 9.488278 23 H 4.686401 5.455281 6.669680 7.798026 8.690882 24 H 2.711710 3.591992 4.516973 5.794222 6.548442 25 H 1.106775 2.130469 2.698614 3.935250 4.589817 26 O 1.421069 2.447396 2.711410 4.172432 4.694045 27 H 1.970981 2.363906 2.189815 3.584719 3.997156 6 7 8 9 10 6 H 0.000000 7 H 1.775057 0.000000 8 H 2.933347 2.428767 0.000000 9 C 2.750411 3.482742 3.338208 0.000000 10 H 2.091326 3.135566 3.677585 1.095889 0.000000 11 H 3.147116 4.174628 3.609131 1.095558 1.746493 12 H 3.679069 4.230558 4.188568 1.090018 1.758285 13 H 3.070180 2.504614 2.494065 2.184889 2.595914 14 C 5.265134 5.141550 3.965404 3.024585 4.060882 15 C 5.937933 6.163650 4.946620 3.373776 4.440412 16 C 7.049523 7.263886 6.259054 4.366306 5.344073 17 C 7.533716 7.492231 6.728525 4.958472 5.854151 18 C 7.032795 6.690659 6.052874 4.742395 5.588909 19 C 5.924242 5.483745 4.689111 3.852687 4.737255 20 H 5.802854 5.046146 4.410304 4.179787 4.935365 21 H 7.708983 7.197137 6.758447 5.584820 6.335999 22 H 8.499881 8.477701 7.808525 5.900665 6.738270 23 H 7.720903 8.114775 7.076371 4.993252 5.930964 24 H 5.842035 6.298943 4.887621 3.381297 4.436083 25 H 4.620339 4.025537 2.342881 3.499227 4.322082 26 O 4.592955 4.752974 2.743535 3.153833 4.090276 27 H 3.944843 4.339229 2.387396 2.926561 3.694903 11 12 13 14 15 11 H 0.000000 12 H 1.794179 0.000000 13 H 3.097760 2.476581 0.000000 14 C 3.329511 2.752173 2.770466 0.000000 15 C 3.328548 2.948511 3.895216 1.399127 0.000000 16 C 4.395798 3.657169 4.882253 2.430996 1.397360 17 C 5.258947 4.119982 5.007098 2.811561 2.417607 18 C 5.273725 3.995437 4.201683 2.433548 2.788448 19 C 4.426837 3.362710 3.006128 1.406246 2.411369 20 H 4.895408 3.846615 2.739304 2.156018 3.396605 21 H 6.220764 4.812828 4.790406 3.421166 3.878414 22 H 6.191701 4.986258 6.004017 3.901569 3.408074 23 H 4.839317 4.291286 5.817603 3.414183 2.156251 24 H 2.987161 3.204499 4.300069 2.145318 1.089203 25 H 3.867182 3.811321 2.304657 2.132117 3.352354 26 O 2.883586 3.652402 3.337709 2.447847 2.833447 27 H 2.506968 3.669395 3.401010 3.177979 3.516584 16 17 18 19 20 16 C 0.000000 17 C 1.392658 0.000000 18 C 2.414716 1.398754 0.000000 19 C 2.785790 2.416562 1.392102 0.000000 20 H 3.876527 3.407903 2.158829 1.090858 0.000000 21 H 3.401446 2.158761 1.090148 2.157415 2.491417 22 H 2.159487 1.090016 2.159057 3.402881 4.306823 23 H 1.090214 2.157833 3.405472 3.875976 4.966669 24 H 2.165615 3.407969 3.877051 3.393989 4.288040 25 H 4.528620 4.810643 4.055134 2.684023 2.484065 26 O 4.222013 5.065449 4.863786 3.725339 4.061093 27 H 4.907625 5.799981 5.608744 4.446082 4.716706 21 22 23 24 25 21 H 0.000000 22 H 2.482704 0.000000 23 H 4.304924 2.492690 0.000000 24 H 4.966762 4.313232 2.492268 0.000000 25 H 4.764161 5.882146 5.468099 3.648256 0.000000 26 O 5.829496 6.127671 4.851691 2.461396 2.058847 27 H 6.570283 6.857902 5.471662 3.013907 2.614792 26 27 26 O 0.000000 27 H 0.973785 0.000000 Stoichiometry C10H15NO Framework group C1[X(C10H15NO)] Deg. of freedom 75 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 0.544877 0.382388 -0.846990 2 6 0 1.519435 -0.384638 0.083451 3 7 0 2.875122 0.056846 -0.253373 4 6 0 3.925538 -0.828004 0.266813 5 1 0 4.909328 -0.474765 -0.063295 6 1 0 3.929787 -0.814648 1.362917 7 1 0 3.800298 -1.879964 -0.051000 8 1 0 2.973133 0.049869 -1.271840 9 6 0 1.274298 -0.137177 1.595668 10 1 0 2.029111 -0.633269 2.216251 11 1 0 1.352630 0.930024 1.830598 12 1 0 0.302381 -0.522811 1.903569 13 1 0 1.333793 -1.455183 -0.145901 14 6 0 -0.911021 0.134220 -0.477695 15 6 0 -1.604029 1.062033 0.307454 16 6 0 -2.904823 0.798220 0.744433 17 6 0 -3.529978 -0.396603 0.396472 18 6 0 -2.857781 -1.324258 -0.406100 19 6 0 -1.563222 -1.056969 -0.842705 20 1 0 -1.038396 -1.771002 -1.478854 21 1 0 -3.357852 -2.246218 -0.703321 22 1 0 -4.544354 -0.607213 0.735321 23 1 0 -3.426170 1.531037 1.360666 24 1 0 -1.119528 2.007888 0.546163 25 1 0 0.706117 -0.043248 -1.855844 26 8 0 0.867460 1.765803 -0.886229 27 1 0 1.724426 1.909892 -0.446793 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0434602 0.5036083 0.4814225 Standard basis: 6-31G(d) (6D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 396 primitive gaussians, 210 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 704.9143771246 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 210 RedAO= T EigKep= 4.67D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "/scratch/webmo-13362/379058/Gau-26602.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993126 -0.116946 0.000315 -0.004890 Ang= -13.44 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=250284922. 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) = -520.050997027 A.U. after 13 cycles NFock= 13 Conv=0.34D-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 0.003637952 -0.002236467 0.002030425 2 6 -0.009327302 0.008001634 0.000082599 3 7 0.004403229 -0.006716457 0.006824110 4 6 -0.000605478 0.002517562 0.001818580 5 1 -0.000632542 -0.001020996 -0.001604987 6 1 0.001483491 -0.001463524 -0.001158980 7 1 0.001171427 0.000951954 0.000114942 8 1 -0.001021599 0.001644531 -0.001746447 9 6 0.004169275 -0.005308943 0.002218729 10 1 -0.000477213 -0.003367852 -0.000058228 11 1 -0.001943155 -0.001517946 -0.003381418 12 1 -0.000721403 0.000920555 -0.002785593 13 1 0.002363766 0.004047444 0.003789218 14 6 -0.001201657 0.004412116 -0.001701763 15 6 0.001913582 0.001563859 -0.002871341 16 6 0.002058114 0.002226723 -0.000606702 17 6 -0.003883917 -0.002401580 -0.000208491 18 6 -0.002519088 -0.000407455 -0.002231433 19 6 0.008061150 0.000740176 0.003061314 20 1 -0.001610302 0.000688045 -0.000639494 21 1 0.001790815 0.001464102 0.000507291 22 1 0.001942161 0.000082325 0.000666186 23 1 0.000508269 -0.001928586 0.000805457 24 1 -0.002292487 -0.001427817 0.001673636 25 1 0.001026423 0.000534915 -0.000933424 26 8 -0.005298040 0.002868708 -0.008857791 27 1 -0.002995471 -0.004867026 0.005193608 ------------------------------------------------------------------- Cartesian Forces: Max 0.009327302 RMS 0.003138646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013546839 RMS 0.002494814 Search for a local minimum. Step number 15 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -6.13D-04 DEPred=-1.35D-03 R= 4.53D-01 Trust test= 4.53D-01 RLast= 4.96D-01 DXMaxT set to 1.25D+00 ITU= 0 0 0 -1 1 1 1 1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00261 0.00589 0.00705 0.00855 Eigenvalues --- 0.01016 0.01967 0.02723 0.02826 0.02841 Eigenvalues --- 0.02847 0.02864 0.02870 0.02873 0.02875 Eigenvalues --- 0.03049 0.04178 0.04940 0.05208 0.05420 Eigenvalues --- 0.05691 0.05807 0.06404 0.07138 0.07587 Eigenvalues --- 0.08106 0.11077 0.15074 0.15479 0.15850 Eigenvalues --- 0.15992 0.15999 0.16000 0.16005 0.16012 Eigenvalues --- 0.16040 0.16091 0.16230 0.16976 0.18578 Eigenvalues --- 0.19908 0.20486 0.21972 0.22051 0.23202 Eigenvalues --- 0.23731 0.24693 0.28158 0.28818 0.29630 Eigenvalues --- 0.31079 0.31814 0.32171 0.32194 0.32222 Eigenvalues --- 0.32241 0.32315 0.32531 0.32901 0.33201 Eigenvalues --- 0.33262 0.33399 0.33914 0.35893 0.38105 Eigenvalues --- 0.42869 0.44111 0.45999 0.50384 0.50756 Eigenvalues --- 0.55392 0.56567 0.57106 0.58571 0.59870 RFO step: Lambda=-2.72806118D-03 EMin= 2.36889069D-03 Quartic linear search produced a step of -0.30333. Iteration 1 RMS(Cart)= 0.06159884 RMS(Int)= 0.00121870 Iteration 2 RMS(Cart)= 0.00183313 RMS(Int)= 0.00004884 Iteration 3 RMS(Cart)= 0.00000188 RMS(Int)= 0.00004883 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92988 0.00362 0.00231 0.00711 0.00942 2.93929 R2 2.87686 -0.00342 -0.00377 0.00085 -0.00292 2.87394 R3 2.09150 -0.00023 -0.00266 0.00670 0.00405 2.09555 R4 2.68543 -0.00499 0.00195 -0.01410 -0.01215 2.67328 R5 2.76846 0.00573 0.00195 0.00577 0.00772 2.77618 R6 2.93250 -0.00923 -0.00519 -0.00886 -0.01405 2.91845 R7 2.09847 -0.00252 -0.00176 0.00088 -0.00088 2.09759 R8 2.77534 -0.00072 -0.00441 0.00847 0.00406 2.77940 R9 1.93356 -0.00134 -0.00164 0.00107 -0.00057 1.93299 R10 2.07146 -0.00106 -0.00072 0.00093 0.00021 2.07168 R11 2.07151 -0.00225 -0.00061 -0.00266 -0.00327 2.06823 R12 2.09010 -0.00123 -0.00007 -0.00150 -0.00157 2.08853 R13 2.07093 -0.00101 -0.00109 0.00142 0.00034 2.07127 R14 2.07030 -0.00030 -0.00001 0.00180 0.00179 2.07209 R15 2.05983 0.00139 0.00069 0.00160 0.00229 2.06213 R16 2.64397 -0.00015 -0.00220 0.00076 -0.00143 2.64253 R17 2.65742 -0.00456 0.00050 -0.00916 -0.00865 2.64877 R18 2.64063 -0.00089 0.00168 -0.00478 -0.00310 2.63753 R19 2.05830 -0.00290 -0.00148 -0.00051 -0.00198 2.05631 R20 2.63174 0.00205 0.00088 -0.00059 0.00028 2.63202 R21 2.06021 -0.00211 -0.00159 0.00124 -0.00036 2.05985 R22 2.64326 -0.00110 0.00140 -0.00423 -0.00283 2.64043 R23 2.05983 -0.00204 -0.00167 0.00179 0.00012 2.05995 R24 2.63069 0.00132 0.00059 -0.00161 -0.00103 2.62967 R25 2.06008 -0.00219 -0.00158 0.00102 -0.00056 2.05953 R26 2.06142 -0.00131 -0.00117 0.00392 0.00275 2.06418 R27 1.84019 -0.00079 -0.00049 -0.00216 -0.00266 1.83753 A1 1.95509 0.00436 -0.00339 0.01198 0.00848 1.96357 A2 1.83920 -0.00010 0.00414 -0.00027 0.00384 1.84304 A3 1.93424 -0.00033 0.00121 -0.00703 -0.00584 1.92840 A4 1.87313 -0.00023 0.00159 0.00079 0.00236 1.87550 A5 1.96328 -0.00466 0.00111 -0.02139 -0.02027 1.94300 A6 1.89246 0.00120 -0.00452 0.01815 0.01366 1.90612 A7 1.86984 -0.00321 -0.00062 -0.00580 -0.00647 1.86338 A8 1.98955 -0.00433 -0.00195 -0.00410 -0.00608 1.98347 A9 1.82132 0.00509 0.00430 0.01615 0.02040 1.84172 A10 1.89882 0.00687 0.00239 0.02484 0.02729 1.92611 A11 1.97984 -0.00281 0.00077 -0.03070 -0.02982 1.95002 A12 1.90561 -0.00206 -0.00483 -0.00251 -0.00722 1.89839 A13 1.98107 0.00798 0.00270 0.02371 0.02636 2.00743 A14 1.89171 -0.00348 0.00078 -0.00453 -0.00387 1.88784 A15 1.85452 -0.00022 0.00907 -0.00204 0.00696 1.86149 A16 1.91887 -0.00248 -0.00064 -0.01063 -0.01128 1.90758 A17 1.92794 -0.00010 -0.00200 0.00623 0.00421 1.93214 A18 1.97173 0.00161 0.00418 -0.00200 0.00214 1.97386 A19 1.86891 0.00093 0.00080 -0.00068 0.00013 1.86903 A20 1.89820 -0.00013 -0.00068 -0.00412 -0.00482 1.89338 A21 1.87481 0.00022 -0.00183 0.01160 0.00972 1.88452 A22 1.95071 -0.00281 -0.00318 -0.00130 -0.00448 1.94624 A23 1.93158 -0.00092 0.00391 -0.00388 0.00003 1.93161 A24 1.93874 0.00045 -0.00225 0.00548 0.00323 1.94198 A25 1.84449 0.00351 0.00471 0.00848 0.01318 1.85767 A26 1.86923 0.00143 0.00378 -0.00212 0.00167 1.87091 A27 1.92603 -0.00150 -0.00682 -0.00666 -0.01348 1.91255 A28 2.09638 0.00370 0.00762 0.00764 0.01521 2.11158 A29 2.11608 -0.00553 -0.01047 -0.00610 -0.01664 2.09943 A30 2.06879 0.00189 0.00281 -0.00036 0.00241 2.07120 A31 2.10758 -0.00102 -0.00191 -0.00002 -0.00191 2.10567 A32 2.06977 0.00039 0.00142 0.00179 0.00321 2.07297 A33 2.10539 0.00063 0.00033 -0.00150 -0.00117 2.10422 A34 2.09637 0.00018 0.00055 0.00026 0.00081 2.09719 A35 2.08865 0.00005 -0.00035 0.00133 0.00099 2.08964 A36 2.09816 -0.00023 -0.00021 -0.00160 -0.00180 2.09636 A37 2.09050 -0.00092 0.00015 -0.00179 -0.00164 2.08886 A38 2.10115 0.00019 -0.00083 0.00138 0.00055 2.10171 A39 2.09145 0.00073 0.00067 0.00040 0.00108 2.09253 A40 2.09383 0.00033 -0.00064 0.00108 0.00043 2.09426 A41 2.09079 0.00059 0.00077 0.00053 0.00129 2.09208 A42 2.09838 -0.00092 -0.00012 -0.00159 -0.00171 2.09667 A43 2.10892 -0.00046 -0.00094 0.00078 -0.00014 2.10878 A44 2.07452 0.00156 -0.00078 0.00650 0.00571 2.08023 A45 2.09974 -0.00111 0.00171 -0.00728 -0.00558 2.09416 A46 1.90854 -0.01355 -0.00282 -0.04619 -0.04901 1.85952 D1 -3.02041 -0.00072 0.00945 -0.05341 -0.04396 -3.06437 D2 -0.91881 0.00300 0.01081 -0.02876 -0.01794 -0.93674 D3 1.15852 0.00146 0.00665 -0.02352 -0.01679 1.14173 D4 1.23155 -0.00259 0.00687 -0.06027 -0.05345 1.17810 D5 -2.95003 0.00112 0.00824 -0.03563 -0.02743 -2.97746 D6 -0.87270 -0.00041 0.00407 -0.03039 -0.02629 -0.89898 D7 -0.81208 -0.00379 0.00925 -0.07804 -0.06884 -0.88091 D8 1.28953 -0.00007 0.01061 -0.05340 -0.04282 1.24671 D9 -2.91633 -0.00161 0.00644 -0.04816 -0.04167 -2.95800 D10 1.71412 -0.00004 -0.05694 0.00093 -0.05603 1.65809 D11 -1.35952 -0.00109 -0.05641 -0.01965 -0.07605 -1.43558 D12 -2.55844 0.00203 -0.05284 0.00749 -0.04537 -2.60381 D13 0.65110 0.00099 -0.05231 -0.01309 -0.06539 0.58571 D14 -0.47839 0.00062 -0.05673 0.01777 -0.03897 -0.51736 D15 2.73115 -0.00043 -0.05620 -0.00281 -0.05900 2.67216 D16 0.17388 0.00076 0.00358 0.06551 0.06902 0.24290 D17 2.37767 0.00269 0.00088 0.05931 0.06031 2.43799 D18 -1.83677 0.00037 0.00057 0.05921 0.05973 -1.77704 D19 -2.86369 -0.00317 0.00696 0.00162 0.00854 -2.85515 D20 -0.80781 -0.00094 0.02062 0.01039 0.03097 -0.77685 D21 1.26108 -0.00004 0.00829 -0.00467 0.00354 1.26462 D22 -2.96624 0.00219 0.02195 0.00410 0.02597 -2.94027 D23 -0.86342 -0.00048 0.01223 0.00116 0.01352 -0.84990 D24 1.19246 0.00176 0.02589 0.00993 0.03595 1.22840 D25 -3.06460 0.00076 0.00510 -0.01004 -0.00496 -3.06956 D26 -1.01386 0.00277 0.01149 -0.00278 0.00869 -1.00517 D27 1.13197 0.00052 0.00394 -0.01019 -0.00627 1.12570 D28 -0.97930 -0.00127 0.00473 -0.00256 0.00216 -0.97715 D29 1.07144 0.00074 0.01112 0.00470 0.01581 1.08725 D30 -3.06592 -0.00151 0.00357 -0.00272 0.00085 -3.06507 D31 1.18979 -0.00161 0.00410 -0.02609 -0.02197 1.16783 D32 -3.04266 0.00040 0.01049 -0.01883 -0.00831 -3.05097 D33 -0.89683 -0.00185 0.00294 -0.02625 -0.02327 -0.92010 D34 3.08859 -0.00046 0.01440 -0.02221 -0.00776 3.08082 D35 -1.13577 -0.00090 0.01378 -0.02578 -0.01199 -1.14776 D36 0.96464 0.00040 0.01284 -0.00786 0.00503 0.96966 D37 1.01127 -0.00061 0.00557 -0.02890 -0.02335 0.98791 D38 3.07010 -0.00106 0.00495 -0.03248 -0.02759 3.04251 D39 -1.11268 0.00025 0.00401 -0.01455 -0.01057 -1.12325 D40 -3.05093 -0.00104 0.00017 -0.01833 -0.01835 -3.06929 D41 0.12244 -0.00117 0.00483 -0.02798 -0.02332 0.09912 D42 0.02454 -0.00031 -0.00088 0.00146 0.00061 0.02514 D43 -3.08528 -0.00045 0.00378 -0.00819 -0.00436 -3.08964 D44 3.04721 0.00133 0.00047 0.01802 0.01833 3.06554 D45 -0.09762 0.00109 -0.00154 0.01771 0.01602 -0.08161 D46 -0.02748 0.00023 0.00079 -0.00255 -0.00175 -0.02923 D47 3.11087 -0.00001 -0.00122 -0.00287 -0.00406 3.10681 D48 -0.00398 0.00020 0.00043 0.00020 0.00060 -0.00338 D49 3.13499 0.00025 0.00230 -0.00059 0.00172 3.13671 D50 3.10518 0.00033 -0.00430 0.01011 0.00573 3.11092 D51 -0.03904 0.00038 -0.00243 0.00932 0.00685 -0.03218 D52 -0.01421 0.00007 0.00015 -0.00078 -0.00061 -0.01483 D53 3.14103 -0.00006 0.00031 -0.00016 0.00016 3.14120 D54 3.13002 0.00001 -0.00173 0.00001 -0.00174 3.12828 D55 0.00208 -0.00011 -0.00158 0.00064 -0.00096 0.00112 D56 0.01130 -0.00014 -0.00024 -0.00028 -0.00050 0.01080 D57 -3.10972 -0.00028 -0.00061 -0.00078 -0.00141 -3.11113 D58 3.13932 -0.00002 -0.00040 -0.00089 -0.00127 3.13804 D59 0.01830 -0.00016 -0.00077 -0.00139 -0.00219 0.01611 D60 0.00980 -0.00003 -0.00028 0.00199 0.00167 0.01147 D61 -3.12850 0.00021 0.00178 0.00228 0.00398 -3.12452 D62 3.13073 0.00013 0.00010 0.00252 0.00262 3.13335 D63 -0.00758 0.00037 0.00216 0.00281 0.00493 -0.00264 Item Value Threshold Converged? Maximum Force 0.013547 0.000450 NO RMS Force 0.002495 0.000300 NO Maximum Displacement 0.190518 0.001800 NO RMS Displacement 0.061585 0.001200 NO Predicted change in Energy=-1.540377D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005889 -0.375333 0.002532 2 6 0 -0.071161 0.088577 1.485711 3 7 0 1.308589 0.090412 1.990212 4 6 0 1.435204 0.131066 3.454985 5 1 0 2.494728 0.066371 3.728959 6 1 0 1.058297 1.079718 3.849758 7 1 0 0.892065 -0.688366 3.959966 8 1 0 1.762514 -0.772354 1.680540 9 6 0 -0.713003 1.480920 1.671522 10 1 0 -0.675568 1.804299 2.718131 11 1 0 -0.169841 2.237853 1.093293 12 1 0 -1.762520 1.476016 1.372735 13 1 0 -0.697791 -0.665828 2.005620 14 6 0 -1.361736 -0.321912 -0.684295 15 6 0 -1.742764 0.791564 -1.439559 16 6 0 -3.020569 0.870744 -1.995418 17 6 0 -3.931685 -0.165477 -1.805628 18 6 0 -3.554466 -1.292643 -1.071105 19 6 0 -2.278002 -1.370209 -0.522415 20 1 0 -1.977795 -2.258308 0.038216 21 1 0 -4.255287 -2.117680 -0.944827 22 1 0 -4.930892 -0.107871 -2.237532 23 1 0 -3.303309 1.747742 -2.577732 24 1 0 -1.016270 1.584100 -1.607400 25 1 0 0.308379 -1.438255 0.036123 26 8 0 0.960865 0.373698 -0.708483 27 1 0 1.497304 0.836461 -0.042447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555407 0.000000 3 N 2.428094 1.469092 0.000000 4 C 3.775264 2.479714 1.470797 0.000000 5 H 4.509373 3.408290 2.104934 1.096284 0.000000 6 H 4.248624 2.801206 2.121152 1.094461 1.762043 7 H 4.070085 2.766475 2.158684 1.105203 1.786482 8 H 2.469936 2.035073 1.022893 2.017908 2.331441 9 C 2.594458 1.544380 2.474250 3.101232 4.064915 10 H 3.545947 2.197241 2.721057 2.792494 3.754057 11 H 2.836438 2.187034 2.757122 3.548565 4.331512 12 H 2.896670 2.190535 3.425330 4.045997 5.065871 13 H 2.139036 1.109999 2.144223 2.699141 3.701106 14 C 1.520824 2.557931 3.801793 5.016144 5.873660 15 C 2.541262 3.441752 4.643888 5.873015 6.722784 16 C 3.825286 4.629153 5.935973 7.078696 7.989619 17 C 4.327280 5.079478 6.475673 7.521003 8.484350 18 C 3.819235 4.536352 5.910482 6.885437 7.840936 19 C 2.535320 3.321261 4.616312 5.644593 6.551099 20 H 2.726771 3.352367 4.486322 5.388133 6.247333 21 H 4.689418 5.318082 6.666846 7.536371 8.495708 22 H 5.417110 6.125204 7.539513 8.543361 9.527288 23 H 4.694485 5.450796 6.699436 7.839695 8.730326 24 H 2.729859 3.563307 4.536395 5.809369 6.565618 25 H 1.108917 2.139293 2.675015 3.926974 4.547644 26 O 1.414639 2.441486 2.735711 4.197419 4.705112 27 H 1.931335 2.314018 2.173454 3.568398 3.976355 6 7 8 9 10 6 H 0.000000 7 H 1.779297 0.000000 8 H 2.937958 2.441417 0.000000 9 C 2.836050 3.538223 3.347464 0.000000 10 H 2.193601 3.195780 3.695941 1.096068 0.000000 11 H 3.232290 4.231810 3.624942 1.096505 1.756083 12 H 3.774877 4.292451 4.192347 1.091230 1.760490 13 H 3.087332 2.519448 2.483974 2.172644 2.570932 14 C 5.327171 5.175236 3.944145 3.036599 4.070393 15 C 5.992149 6.187681 4.946497 3.348798 4.410320 16 C 7.130701 7.294253 6.252226 4.375343 5.346784 17 C 7.644202 7.535519 6.704146 5.016085 5.911574 18 C 7.149865 6.741548 6.009370 4.825823 5.677800 19 C 6.020708 5.532267 4.640713 3.923203 4.811074 20 H 5.906616 5.106950 4.346861 4.271910 5.038106 21 H 7.838722 7.252252 6.701968 5.687089 6.450858 22 H 8.621824 8.523661 7.784248 5.966201 6.806084 23 H 7.796312 8.141086 7.081407 4.983677 5.912223 24 H 5.859932 6.308836 4.907654 3.294533 4.344511 25 H 4.631024 4.037272 2.293914 3.498477 4.321513 26 O 4.613622 4.788228 2.768304 3.113230 4.057858 27 H 3.924431 4.325589 2.372194 2.870275 3.644019 11 12 13 14 15 11 H 0.000000 12 H 1.787487 0.000000 13 H 3.089083 2.474204 0.000000 14 C 3.336590 2.761258 2.791907 0.000000 15 C 3.313787 2.894454 3.883970 1.398369 0.000000 16 C 4.419929 3.646025 4.874901 2.427592 1.395720 17 C 5.322707 4.183512 5.023349 2.808291 2.416880 18 C 5.348337 4.104741 4.244965 2.428993 2.786026 19 C 4.480287 3.458079 3.063361 1.401669 2.408505 20 H 4.959571 3.971455 2.836385 2.156659 3.397172 21 H 6.309950 4.949710 4.844460 3.415450 3.875723 22 H 6.266134 5.057797 6.019535 3.898363 3.407331 23 H 4.851315 4.249006 5.798376 3.411492 2.155229 24 H 2.904751 3.074048 4.268198 2.145775 1.088153 25 H 3.854877 3.816822 2.342635 2.134129 3.370003 26 O 2.828421 3.600472 3.346357 2.424651 2.831730 27 H 2.456253 3.610848 3.357066 3.150858 3.528737 16 17 18 19 20 16 C 0.000000 17 C 1.392805 0.000000 18 C 2.412394 1.397254 0.000000 19 C 2.782627 2.415094 1.391560 0.000000 20 H 3.874792 3.405494 2.156153 1.092315 0.000000 21 H 3.399845 2.157960 1.089854 2.155644 2.484576 22 H 2.160009 1.090080 2.158422 3.401904 4.303974 23 H 1.090026 2.156713 3.402491 3.872622 4.964737 24 H 2.162556 3.405871 3.873719 3.390737 4.289135 25 H 4.532166 4.794804 4.021036 2.646877 2.428802 26 O 4.213678 5.042964 4.826635 3.683218 4.015064 27 H 4.922037 5.795395 5.577778 4.399170 4.654075 21 22 23 24 25 21 H 0.000000 22 H 2.483317 0.000000 23 H 4.302805 2.491599 0.000000 24 H 4.963205 4.310928 2.489752 0.000000 25 H 4.717088 5.864246 5.479699 3.686529 0.000000 26 O 5.785418 6.105957 4.854407 2.486401 2.064789 27 H 6.529436 6.857979 5.504906 3.053866 2.567888 26 27 26 O 0.000000 27 H 0.972378 0.000000 Stoichiometry C10H15NO Framework group C1[X(C10H15NO)] Deg. of freedom 75 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 0.539330 0.236036 -0.873331 2 6 0 1.526903 -0.348839 0.176388 3 7 0 2.881534 -0.017524 -0.285604 4 6 0 3.961087 -0.789467 0.348362 5 1 0 4.919440 -0.513179 -0.106679 6 1 0 4.031276 -0.552850 1.414632 7 1 0 3.828383 -1.882211 0.249500 8 1 0 2.932658 -0.211231 -1.288686 9 6 0 1.300559 0.188472 1.606483 10 1 0 2.058577 -0.189095 2.302340 11 1 0 1.378678 1.282016 1.626029 12 1 0 0.326849 -0.115598 1.994055 13 1 0 1.348415 -1.444392 0.174056 14 6 0 -0.915204 0.059358 -0.465872 15 6 0 -1.605255 1.077595 0.199304 16 6 0 -2.912201 0.877012 0.646175 17 6 0 -3.546274 -0.343976 0.429276 18 6 0 -2.874140 -1.361019 -0.253497 19 6 0 -1.572850 -1.155765 -0.701776 20 1 0 -1.053214 -1.945154 -1.249494 21 1 0 -3.377529 -2.307495 -0.449876 22 1 0 -4.566792 -0.505341 0.776808 23 1 0 -3.434492 1.679528 1.167075 24 1 0 -1.113686 2.038144 0.339959 25 1 0 0.700440 -0.356371 -1.796801 26 8 0 0.839580 1.593842 -1.132976 27 1 0 1.721875 1.758717 -0.758956 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0615040 0.4976813 0.4794886 Standard basis: 6-31G(d) (6D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 396 primitive gaussians, 210 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 704.4236504694 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 210 RedAO= T EigKep= 4.63D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "/scratch/webmo-13362/379058/Gau-26602.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997203 0.074721 -0.001659 -0.000738 Ang= 8.57 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=250284922. 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) = -520.052884307 A.U. after 12 cycles NFock= 12 Conv=0.65D-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 -0.001332217 -0.002642351 0.002008242 2 6 -0.007994969 0.000660463 0.002073528 3 7 0.004268135 -0.002283086 0.003740195 4 6 -0.000180541 0.001226687 -0.002001043 5 1 -0.000868373 -0.000623732 -0.001141065 6 1 -0.000088460 -0.000506316 -0.001022795 7 1 0.000194406 0.001000722 0.000221345 8 1 -0.001273529 0.001626771 -0.000698292 9 6 0.004996579 -0.002253522 0.002587896 10 1 0.000014973 -0.002304313 -0.000022122 11 1 -0.001585814 -0.001281260 -0.001667159 12 1 -0.000037020 -0.000243944 -0.002051402 13 1 0.000743126 0.002995842 0.000790872 14 6 0.000356658 0.000657970 0.000323821 15 6 0.002529622 0.002216250 -0.002072027 16 6 0.000872602 0.002775929 -0.001011325 17 6 -0.003937126 -0.002175295 -0.000641634 18 6 -0.003387213 -0.001225311 -0.001841148 19 6 0.004538538 -0.001835457 0.003417407 20 1 -0.001287332 0.001832118 -0.000994064 21 1 0.001429059 0.001383552 0.000391084 22 1 0.001996255 0.000156115 0.000686336 23 1 0.000651104 -0.001700774 0.000794872 24 1 -0.001569752 -0.001311645 0.001102607 25 1 0.000391006 0.001460092 -0.000805594 26 8 -0.001774624 0.004194812 -0.004787252 27 1 0.002334909 -0.001800315 0.002618716 ------------------------------------------------------------------- Cartesian Forces: Max 0.007994969 RMS 0.002171410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007031082 RMS 0.001311791 Search for a local minimum. Step number 16 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 16 DE= -1.89D-03 DEPred=-1.54D-03 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 2.52D-01 DXNew= 2.1089D+00 7.5513D-01 Trust test= 1.23D+00 RLast= 2.52D-01 DXMaxT set to 1.25D+00 ITU= 1 0 0 0 -1 1 1 1 1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00205 0.00262 0.00564 0.00627 0.00876 Eigenvalues --- 0.01012 0.01899 0.02670 0.02823 0.02840 Eigenvalues --- 0.02847 0.02860 0.02865 0.02869 0.02873 Eigenvalues --- 0.02884 0.04207 0.04948 0.05240 0.05431 Eigenvalues --- 0.05609 0.05842 0.06885 0.07332 0.07631 Eigenvalues --- 0.08154 0.11333 0.15008 0.15746 0.15867 Eigenvalues --- 0.15995 0.15999 0.16000 0.16011 0.16028 Eigenvalues --- 0.16091 0.16196 0.16386 0.16923 0.18143 Eigenvalues --- 0.19850 0.20775 0.21770 0.22010 0.22491 Eigenvalues --- 0.23662 0.25317 0.28032 0.28547 0.29958 Eigenvalues --- 0.31223 0.31961 0.32169 0.32215 0.32227 Eigenvalues --- 0.32269 0.32309 0.32453 0.32863 0.33200 Eigenvalues --- 0.33264 0.33405 0.33915 0.35453 0.38793 Eigenvalues --- 0.39914 0.44345 0.47815 0.50413 0.50618 Eigenvalues --- 0.55065 0.56551 0.56950 0.59733 0.60287 RFO step: Lambda=-2.52554553D-03 EMin= 2.04905677D-03 Quartic linear search produced a step of 0.35463. Iteration 1 RMS(Cart)= 0.07357223 RMS(Int)= 0.00835989 Iteration 2 RMS(Cart)= 0.00856650 RMS(Int)= 0.00022950 Iteration 3 RMS(Cart)= 0.00021652 RMS(Int)= 0.00005929 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00005929 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93929 0.00025 0.00334 0.00104 0.00438 2.94368 R2 2.87394 -0.00200 -0.00104 -0.00292 -0.00396 2.86998 R3 2.09555 -0.00131 0.00144 0.00546 0.00689 2.10244 R4 2.67328 0.00274 -0.00431 -0.00604 -0.01035 2.66293 R5 2.77618 0.00163 0.00274 0.00044 0.00318 2.77936 R6 2.91845 -0.00703 -0.00498 -0.01312 -0.01810 2.90035 R7 2.09759 -0.00209 -0.00031 -0.00072 -0.00103 2.09656 R8 2.77940 -0.00398 0.00144 0.00357 0.00501 2.78441 R9 1.93299 -0.00173 -0.00020 0.00135 0.00115 1.93414 R10 2.07168 -0.00109 0.00008 -0.00112 -0.00104 2.07063 R11 2.06823 -0.00078 -0.00116 -0.00173 -0.00290 2.06534 R12 2.08853 -0.00074 -0.00056 -0.00244 -0.00300 2.08553 R13 2.07127 -0.00070 0.00012 0.00057 0.00069 2.07195 R14 2.07209 -0.00079 0.00063 -0.00132 -0.00069 2.07141 R15 2.06213 0.00060 0.00081 -0.00033 0.00049 2.06261 R16 2.64253 0.00058 -0.00051 0.00288 0.00239 2.64492 R17 2.64877 -0.00065 -0.00307 -0.00432 -0.00738 2.64139 R18 2.63753 0.00036 -0.00110 -0.00325 -0.00435 2.63318 R19 2.05631 -0.00218 -0.00070 -0.00234 -0.00304 2.05327 R20 2.63202 0.00259 0.00010 0.00142 0.00151 2.63353 R21 2.05985 -0.00196 -0.00013 -0.00149 -0.00162 2.05823 R22 2.64043 -0.00015 -0.00101 -0.00300 -0.00402 2.63641 R23 2.05995 -0.00209 0.00004 -0.00148 -0.00143 2.05852 R24 2.62967 0.00242 -0.00036 0.00085 0.00049 2.63016 R25 2.05953 -0.00192 -0.00020 -0.00137 -0.00156 2.05796 R26 2.06418 -0.00235 0.00098 -0.00201 -0.00103 2.06314 R27 1.83753 0.00223 -0.00094 0.00618 0.00523 1.84276 A1 1.96357 0.00228 0.00301 0.01159 0.01448 1.97805 A2 1.84304 0.00031 0.00136 -0.00460 -0.00323 1.83981 A3 1.92840 -0.00099 -0.00207 -0.00680 -0.00887 1.91953 A4 1.87550 -0.00075 0.00084 -0.00622 -0.00531 1.87018 A5 1.94300 -0.00114 -0.00719 -0.01503 -0.02218 1.92083 A6 1.90612 0.00035 0.00484 0.02251 0.02738 1.93350 A7 1.86338 -0.00205 -0.00229 -0.02251 -0.02480 1.83857 A8 1.98347 -0.00071 -0.00216 -0.00407 -0.00632 1.97715 A9 1.84172 0.00246 0.00724 0.02004 0.02721 1.86893 A10 1.92611 0.00127 0.00968 -0.00211 0.00740 1.93350 A11 1.95002 0.00030 -0.01058 0.00164 -0.00873 1.94129 A12 1.89839 -0.00123 -0.00256 0.00751 0.00495 1.90334 A13 2.00743 0.00049 0.00935 0.00351 0.01283 2.02026 A14 1.88784 -0.00134 -0.00137 -0.01127 -0.01273 1.87511 A15 1.86149 0.00164 0.00247 -0.00421 -0.00174 1.85975 A16 1.90758 -0.00127 -0.00400 -0.00930 -0.01335 1.89424 A17 1.93214 -0.00118 0.00149 -0.00206 -0.00059 1.93155 A18 1.97386 0.00129 0.00076 -0.00273 -0.00202 1.97185 A19 1.86903 0.00113 0.00004 0.00468 0.00470 1.87374 A20 1.89338 0.00013 -0.00171 0.00287 0.00110 1.89448 A21 1.88452 -0.00006 0.00345 0.00722 0.01065 1.89517 A22 1.94624 -0.00207 -0.00159 0.00278 0.00120 1.94743 A23 1.93161 -0.00010 0.00001 -0.00640 -0.00643 1.92519 A24 1.94198 -0.00091 0.00115 -0.00778 -0.00667 1.93530 A25 1.85767 0.00219 0.00468 0.01034 0.01502 1.87269 A26 1.87091 0.00167 0.00059 0.00121 0.00180 1.87271 A27 1.91255 -0.00059 -0.00478 0.00088 -0.00398 1.90856 A28 2.11158 0.00086 0.00539 -0.00463 0.00067 2.11226 A29 2.09943 -0.00181 -0.00590 0.00549 -0.00051 2.09892 A30 2.07120 0.00097 0.00086 -0.00033 0.00048 2.07168 A31 2.10567 -0.00065 -0.00068 -0.00059 -0.00125 2.10442 A32 2.07297 0.00013 0.00114 -0.00143 -0.00033 2.07265 A33 2.10422 0.00052 -0.00041 0.00220 0.00176 2.10598 A34 2.09719 0.00040 0.00029 0.00084 0.00114 2.09833 A35 2.08964 -0.00024 0.00035 -0.00026 0.00009 2.08973 A36 2.09636 -0.00016 -0.00064 -0.00058 -0.00123 2.09513 A37 2.08886 -0.00044 -0.00058 -0.00090 -0.00149 2.08737 A38 2.10171 -0.00009 0.00020 0.00070 0.00090 2.10261 A39 2.09253 0.00053 0.00038 0.00022 0.00060 2.09313 A40 2.09426 -0.00006 0.00015 0.00040 0.00056 2.09482 A41 2.09208 0.00055 0.00046 0.00101 0.00146 2.09354 A42 2.09667 -0.00048 -0.00061 -0.00139 -0.00200 2.09467 A43 2.10878 -0.00021 -0.00005 0.00063 0.00061 2.10939 A44 2.08023 0.00070 0.00203 0.00364 0.00566 2.08589 A45 2.09416 -0.00049 -0.00198 -0.00428 -0.00627 2.08789 A46 1.85952 -0.00250 -0.01738 -0.01680 -0.03419 1.82534 D1 -3.06437 0.00051 -0.01559 -0.03942 -0.05513 -3.11950 D2 -0.93674 0.00024 -0.00636 -0.06046 -0.06676 -1.00350 D3 1.14173 -0.00006 -0.00596 -0.04039 -0.04619 1.09554 D4 1.17810 0.00004 -0.01896 -0.03522 -0.05434 1.12375 D5 -2.97746 -0.00024 -0.00973 -0.05626 -0.06597 -3.04343 D6 -0.89898 -0.00054 -0.00932 -0.03619 -0.04541 -0.94439 D7 -0.88091 -0.00004 -0.02441 -0.05577 -0.08035 -0.96126 D8 1.24671 -0.00032 -0.01518 -0.07681 -0.09197 1.15474 D9 -2.95800 -0.00062 -0.01478 -0.05674 -0.07141 -3.02940 D10 1.65809 0.00034 -0.01987 0.05923 0.03934 1.69743 D11 -1.43558 -0.00028 -0.02697 0.04607 0.01909 -1.41649 D12 -2.60381 0.00151 -0.01609 0.05621 0.04008 -2.56373 D13 0.58571 0.00089 -0.02319 0.04304 0.01983 0.60554 D14 -0.51736 0.00079 -0.01382 0.07104 0.05726 -0.46010 D15 2.67216 0.00018 -0.02092 0.05788 0.03701 2.70917 D16 0.24290 0.00128 0.02448 0.21804 0.24237 0.48528 D17 2.43799 0.00266 0.02139 0.21690 0.23853 2.67652 D18 -1.77704 0.00126 0.02118 0.21434 0.23541 -1.54163 D19 -2.85515 -0.00249 0.00303 -0.12379 -0.12083 -2.97598 D20 -0.77685 -0.00105 0.01098 -0.13501 -0.12413 -0.90098 D21 1.26462 -0.00107 0.00126 -0.10285 -0.10163 1.16299 D22 -2.94027 0.00037 0.00921 -0.11407 -0.10493 -3.04520 D23 -0.84990 -0.00058 0.00479 -0.11204 -0.10709 -0.95699 D24 1.22840 0.00085 0.01275 -0.12326 -0.11039 1.11801 D25 -3.06956 0.00086 -0.00176 -0.01673 -0.01848 -3.08804 D26 -1.00517 0.00220 0.00308 -0.00617 -0.00311 -1.00828 D27 1.12570 0.00075 -0.00222 -0.01487 -0.01707 1.10863 D28 -0.97715 -0.00134 0.00076 -0.04995 -0.04924 -1.02638 D29 1.08725 0.00000 0.00561 -0.03940 -0.03387 1.05338 D30 -3.06507 -0.00145 0.00030 -0.04810 -0.04783 -3.11290 D31 1.16783 -0.00097 -0.00779 -0.04430 -0.05204 1.11578 D32 -3.05097 0.00038 -0.00295 -0.03375 -0.03667 -3.08764 D33 -0.92010 -0.00107 -0.00825 -0.04245 -0.05063 -0.97074 D34 3.08082 -0.00033 -0.00275 -0.03879 -0.04149 3.03933 D35 -1.14776 -0.00042 -0.00425 -0.03997 -0.04419 -1.19195 D36 0.96966 -0.00045 0.00178 -0.03405 -0.03225 0.93741 D37 0.98791 -0.00010 -0.00828 -0.02371 -0.03201 0.95591 D38 3.04251 -0.00019 -0.00978 -0.02489 -0.03471 3.00780 D39 -1.12325 -0.00022 -0.00375 -0.01897 -0.02277 -1.14602 D40 -3.06929 -0.00081 -0.00651 -0.01529 -0.02188 -3.09116 D41 0.09912 -0.00081 -0.00827 -0.02295 -0.03127 0.06785 D42 0.02514 -0.00028 0.00021 -0.00218 -0.00196 0.02318 D43 -3.08964 -0.00028 -0.00155 -0.00983 -0.01135 -3.10099 D44 3.06554 0.00085 0.00650 0.01437 0.02081 3.08635 D45 -0.08161 0.00074 0.00568 0.01375 0.01938 -0.06223 D46 -0.02923 0.00024 -0.00062 0.00163 0.00101 -0.02821 D47 3.10681 0.00014 -0.00144 0.00102 -0.00042 3.10640 D48 -0.00338 0.00011 0.00021 0.00087 0.00107 -0.00231 D49 3.13671 0.00022 0.00061 0.00078 0.00139 3.13809 D50 3.11092 0.00011 0.00203 0.00860 0.01061 3.12153 D51 -0.03218 0.00022 0.00243 0.00851 0.01093 -0.02125 D52 -0.01483 0.00011 -0.00022 0.00105 0.00083 -0.01399 D53 3.14120 -0.00001 0.00006 -0.00063 -0.00057 3.14062 D54 3.12828 0.00000 -0.00062 0.00113 0.00051 3.12879 D55 0.00112 -0.00012 -0.00034 -0.00055 -0.00089 0.00023 D56 0.01080 -0.00014 -0.00018 -0.00158 -0.00175 0.00905 D57 -3.11113 -0.00028 -0.00050 -0.00257 -0.00308 -3.11421 D58 3.13804 -0.00002 -0.00045 0.00009 -0.00035 3.13769 D59 0.01611 -0.00016 -0.00078 -0.00090 -0.00168 0.01443 D60 0.01147 -0.00006 0.00059 0.00024 0.00083 0.01230 D61 -3.12452 0.00004 0.00141 0.00084 0.00222 -3.12230 D62 3.13335 0.00010 0.00093 0.00127 0.00220 3.13555 D63 -0.00264 0.00020 0.00175 0.00186 0.00359 0.00095 Item Value Threshold Converged? Maximum Force 0.007031 0.000450 NO RMS Force 0.001312 0.000300 NO Maximum Displacement 0.317933 0.001800 NO RMS Displacement 0.073966 0.001200 NO Predicted change in Energy=-1.772598D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033053 -0.332709 0.007980 2 6 0 -0.095724 0.082442 1.508058 3 7 0 1.292983 0.017600 1.988124 4 6 0 1.474382 0.157684 3.443637 5 1 0 2.530526 -0.012285 3.680916 6 1 0 1.226540 1.171686 3.767469 7 1 0 0.864891 -0.555885 4.024416 8 1 0 1.662145 -0.902967 1.735479 9 6 0 -0.682238 1.483968 1.725643 10 1 0 -0.663517 1.769072 2.784191 11 1 0 -0.096998 2.230674 1.176600 12 1 0 -1.722078 1.526010 1.396540 13 1 0 -0.734913 -0.662045 2.025804 14 6 0 -1.385137 -0.297886 -0.682813 15 6 0 -1.776833 0.807823 -1.446325 16 6 0 -3.042744 0.855834 -2.026651 17 6 0 -3.933991 -0.201595 -1.854450 18 6 0 -3.545124 -1.316449 -1.111305 19 6 0 -2.277781 -1.363687 -0.537921 20 1 0 -1.973602 -2.246971 0.027094 21 1 0 -4.227583 -2.157035 -0.994507 22 1 0 -4.924936 -0.167859 -2.305573 23 1 0 -3.334475 1.724466 -2.615433 24 1 0 -1.069607 1.619846 -1.591337 25 1 0 0.308115 -1.391673 0.008248 26 8 0 0.882756 0.487450 -0.680762 27 1 0 1.527393 0.759800 -0.001660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557726 0.000000 3 N 2.408746 1.470774 0.000000 4 C 3.783726 2.493463 1.473447 0.000000 5 H 4.490553 3.409908 2.097129 1.095733 0.000000 6 H 4.240700 2.835450 2.121886 1.092929 1.763422 7 H 4.121634 2.768086 2.158387 1.103615 1.785451 8 H 2.486593 2.028018 1.023501 2.019415 2.309139 9 C 2.583045 1.534801 2.473990 3.059663 4.047680 10 H 3.538689 2.189892 2.743952 2.757182 3.765535 11 H 2.817923 2.173652 2.736479 3.450504 4.266889 12 H 2.869798 2.177465 3.422845 4.034883 5.066494 13 H 2.161639 1.109452 2.139088 2.750125 3.718154 14 C 1.518729 2.570438 3.795492 5.041030 5.869933 15 C 2.540981 3.475727 4.673720 5.908028 6.746444 16 C 3.822382 4.666608 5.968215 7.128527 8.024418 17 C 4.324715 5.110717 6.491123 7.579532 8.512702 18 C 3.815126 4.551518 5.898595 6.936570 7.847276 19 C 2.529769 3.322453 4.586853 5.678565 6.537942 20 H 2.725893 3.338539 4.432211 5.416985 6.215416 21 H 4.682652 5.324504 6.640917 7.587322 8.493030 22 H 5.413891 6.158548 7.558620 8.608755 9.562748 23 H 4.691870 5.494445 6.746813 7.892543 8.778299 24 H 2.728503 3.594205 4.578380 5.827586 6.589496 25 H 1.112565 2.141386 2.622199 3.944944 4.508915 26 O 1.409160 2.431541 2.740803 4.179645 4.689256 27 H 1.904905 2.317881 2.136598 3.497917 3.894067 6 7 8 9 10 6 H 0.000000 7 H 1.783623 0.000000 8 H 2.936481 2.448533 0.000000 9 C 2.812474 3.440779 3.345697 0.000000 10 H 2.212695 3.046246 3.694360 1.096431 0.000000 11 H 3.096097 4.098804 3.636844 1.096140 1.765891 12 H 3.800158 4.234670 4.179447 1.091487 1.762160 13 H 3.200510 2.562243 2.426565 2.167542 2.547662 14 C 5.365213 5.223714 3.937027 3.077292 4.100387 15 C 6.027959 6.226348 4.987709 3.422965 4.478922 16 C 7.204053 7.340162 6.275587 4.477304 5.444165 17 C 7.753900 7.597095 6.685526 5.121727 6.008039 18 C 7.263748 6.811925 5.949016 4.907822 5.744475 19 C 6.102849 5.598558 4.572049 3.972231 4.843188 20 H 5.993207 5.186077 4.235986 4.297975 5.044454 21 H 7.968956 7.327111 6.611687 5.764164 6.511179 22 H 8.747392 8.587282 7.762739 6.081095 6.914990 23 H 7.864468 8.180603 7.127415 5.092851 6.024280 24 H 5.847217 6.325565 4.989465 3.342286 4.396866 25 H 4.641773 4.139825 2.248457 3.492786 4.317435 26 O 4.513661 4.819499 2.894638 3.038592 4.004925 27 H 3.803486 4.287100 2.408445 2.896630 3.685063 11 12 13 14 15 11 H 0.000000 12 H 1.784884 0.000000 13 H 3.081542 2.481542 0.000000 14 C 3.392688 2.786367 2.809272 0.000000 15 C 3.424336 2.932691 3.911750 1.399632 0.000000 16 C 4.563816 3.729817 4.904328 2.425827 1.393419 17 C 5.461292 4.294894 5.049999 2.806896 2.416366 18 C 5.450335 4.206228 4.262275 2.426235 2.784173 19 C 4.540355 3.521548 3.073342 1.397762 2.406575 20 H 4.989219 4.021695 2.835698 2.156198 3.397270 21 H 6.405265 5.055639 4.853454 3.410731 3.873074 22 H 6.417746 5.180070 6.046597 3.896208 3.405997 23 H 5.011687 4.328410 5.830457 3.409523 2.152509 24 H 2.996757 3.059728 4.289843 2.145384 1.086544 25 H 3.827605 3.816008 2.385539 2.130971 3.361632 26 O 2.729202 3.489836 3.356143 2.400020 2.786061 27 H 2.488054 3.619546 3.354144 3.172617 3.606559 16 17 18 19 20 16 C 0.000000 17 C 1.393603 0.000000 18 C 2.410198 1.395127 0.000000 19 C 2.779885 2.413864 1.391818 0.000000 20 H 3.871477 3.401014 2.152093 1.091768 0.000000 21 H 3.398021 2.156258 1.089027 2.153973 2.476325 22 H 2.160646 1.089321 2.156250 3.400298 4.298187 23 H 1.089170 2.155974 3.399107 3.869024 4.960568 24 H 2.160204 3.404639 3.870457 3.386863 4.288216 25 H 4.518889 4.783450 4.013291 2.643094 2.436826 26 O 4.166134 5.005335 4.800577 3.665530 4.017076 27 H 4.999597 5.846694 5.592187 4.390459 4.615026 21 22 23 24 25 21 H 0.000000 22 H 2.482342 0.000000 23 H 4.300127 2.491279 0.000000 24 H 4.959218 4.309243 2.487839 0.000000 25 H 4.707850 5.851180 5.464658 3.677776 0.000000 26 O 5.762578 6.066195 4.801895 2.433760 2.082319 27 H 6.527896 6.913835 5.603583 3.164042 2.472969 26 27 26 O 0.000000 27 H 0.975147 0.000000 Stoichiometry C10H15NO Framework group C1[X(C10H15NO)] Deg. of freedom 75 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 0.528189 0.164430 -0.859328 2 6 0 1.533614 -0.355105 0.211052 3 7 0 2.868038 -0.102724 -0.353566 4 6 0 3.996815 -0.704845 0.377431 5 1 0 4.914309 -0.534157 -0.196765 6 1 0 4.126825 -0.224080 1.350291 7 1 0 3.878083 -1.790716 0.534759 8 1 0 2.883411 -0.503445 -1.295234 9 6 0 1.379443 0.334566 1.573477 10 1 0 2.134270 -0.012615 2.288921 11 1 0 1.504896 1.418341 1.467567 12 1 0 0.400166 0.124496 2.007335 13 1 0 1.347750 -1.442138 0.332284 14 6 0 -0.924536 0.017232 -0.441644 15 6 0 -1.625957 1.090397 0.119867 16 6 0 -2.939805 0.928470 0.554836 17 6 0 -3.572089 -0.307381 0.432285 18 6 0 -2.887332 -1.377577 -0.144056 19 6 0 -1.577056 -1.210785 -0.582822 20 1 0 -1.053453 -2.047536 -1.049346 21 1 0 -3.384488 -2.338797 -0.266001 22 1 0 -4.598780 -0.438683 0.771824 23 1 0 -3.471693 1.772051 0.992738 24 1 0 -1.132348 2.055433 0.194928 25 1 0 0.681301 -0.485757 -1.749056 26 8 0 0.807833 1.510282 -1.169513 27 1 0 1.763108 1.608007 -0.999773 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1107350 0.4936971 0.4743688 Standard basis: 6-31G(d) (6D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 396 primitive gaussians, 210 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 704.4880111168 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 210 RedAO= T EigKep= 4.58D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "/scratch/webmo-13362/379058/Gau-26602.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999106 0.042165 -0.003012 -0.000806 Ang= 4.85 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. Keep R1 ints in memory in canonical form, NReq=250284922. 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) = -520.054910612 A.U. after 12 cycles NFock= 12 Conv=0.81D-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 -0.006222379 -0.004260787 0.001375469 2 6 -0.004573740 -0.001443775 0.001689958 3 7 0.004668490 -0.001978175 0.004872222 4 6 0.000637281 -0.000094274 -0.005292172 5 1 -0.000831506 -0.000289373 -0.000020190 6 1 -0.000524954 -0.000084203 -0.000327249 7 1 -0.000228827 0.000930518 0.000913481 8 1 -0.000711488 0.002102588 -0.000510914 9 6 0.003279525 -0.000320718 0.002400142 10 1 -0.000202235 -0.001604824 -0.000718417 11 1 -0.001601659 -0.000682448 -0.000832918 12 1 -0.000271107 -0.000050877 -0.001758437 13 1 0.000057369 0.002252133 -0.000755770 14 6 0.001320669 0.001905391 0.000324869 15 6 0.003015681 0.001753010 0.000065487 16 6 -0.000925281 0.002446071 -0.001469998 17 6 -0.003485793 -0.001133760 -0.001155644 18 6 -0.003001403 -0.001920409 -0.001201957 19 6 0.002027315 -0.003761047 0.003475369 20 1 -0.000661865 0.001721567 -0.000719257 21 1 0.000939064 0.001001429 0.000349953 22 1 0.001542957 0.000290813 0.000448039 23 1 0.000518051 -0.001143059 0.000552280 24 1 -0.000917038 -0.000921835 0.000488472 25 1 0.001050936 0.002855081 -0.001292769 26 8 0.002406916 0.002760786 -0.001470785 27 1 0.002695021 -0.000329827 0.000570736 ------------------------------------------------------------------- Cartesian Forces: Max 0.006222379 RMS 0.002034860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005172555 RMS 0.001146195 Search for a local minimum. Step number 17 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 DE= -2.03D-03 DEPred=-1.77D-03 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 5.68D-01 DXNew= 2.1089D+00 1.7049D+00 Trust test= 1.14D+00 RLast= 5.68D-01 DXMaxT set to 1.70D+00 ITU= 1 1 0 0 0 -1 1 1 1 1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.00297 0.00491 0.00634 0.00897 Eigenvalues --- 0.01007 0.01844 0.02543 0.02780 0.02824 Eigenvalues --- 0.02845 0.02848 0.02863 0.02868 0.02872 Eigenvalues --- 0.02878 0.04246 0.04920 0.05222 0.05450 Eigenvalues --- 0.05528 0.06131 0.06690 0.07314 0.07718 Eigenvalues --- 0.08126 0.10969 0.14626 0.15631 0.15831 Eigenvalues --- 0.15922 0.15999 0.16000 0.16005 0.16010 Eigenvalues --- 0.16058 0.16146 0.16257 0.16753 0.18095 Eigenvalues --- 0.19589 0.21053 0.21616 0.22001 0.22326 Eigenvalues --- 0.23673 0.25255 0.28327 0.28559 0.29952 Eigenvalues --- 0.31193 0.32019 0.32116 0.32225 0.32256 Eigenvalues --- 0.32292 0.32300 0.32364 0.32916 0.33199 Eigenvalues --- 0.33265 0.33405 0.33895 0.34283 0.38038 Eigenvalues --- 0.39476 0.44230 0.47919 0.50397 0.50677 Eigenvalues --- 0.55305 0.56545 0.56911 0.59694 0.59936 RFO step: Lambda=-1.09135278D-03 EMin= 2.26012741D-03 Quartic linear search produced a step of 0.45089. Iteration 1 RMS(Cart)= 0.06559345 RMS(Int)= 0.00205725 Iteration 2 RMS(Cart)= 0.00258428 RMS(Int)= 0.00005909 Iteration 3 RMS(Cart)= 0.00000558 RMS(Int)= 0.00005895 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005895 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94368 -0.00066 0.00198 -0.00079 0.00119 2.94486 R2 2.86998 -0.00085 -0.00178 -0.00289 -0.00468 2.86530 R3 2.10244 -0.00240 0.00311 -0.00775 -0.00465 2.09780 R4 2.66293 0.00517 -0.00467 0.01140 0.00673 2.66966 R5 2.77936 0.00270 0.00143 0.00929 0.01072 2.79008 R6 2.90035 -0.00302 -0.00816 -0.00851 -0.01668 2.88368 R7 2.09656 -0.00190 -0.00047 -0.00611 -0.00658 2.08999 R8 2.78441 -0.00474 0.00226 -0.01348 -0.01122 2.77319 R9 1.93414 -0.00202 0.00052 -0.00517 -0.00465 1.92949 R10 2.07063 -0.00076 -0.00047 -0.00203 -0.00250 2.06813 R11 2.06534 -0.00006 -0.00131 0.00006 -0.00124 2.06409 R12 2.08553 0.00001 -0.00135 0.00061 -0.00074 2.08479 R13 2.07195 -0.00111 0.00031 -0.00386 -0.00355 2.06840 R14 2.07141 -0.00090 -0.00031 -0.00246 -0.00277 2.06864 R15 2.06261 0.00079 0.00022 0.00291 0.00313 2.06574 R16 2.64492 0.00039 0.00108 0.00004 0.00112 2.64604 R17 2.64139 0.00228 -0.00333 0.00360 0.00028 2.64167 R18 2.63318 0.00217 -0.00196 0.00342 0.00146 2.63464 R19 2.05327 -0.00135 -0.00137 -0.00382 -0.00519 2.04808 R20 2.63353 0.00242 0.00068 0.00403 0.00471 2.63824 R21 2.05823 -0.00135 -0.00073 -0.00382 -0.00455 2.05369 R22 2.63641 0.00129 -0.00181 0.00170 -0.00012 2.63629 R23 2.05852 -0.00158 -0.00065 -0.00459 -0.00524 2.05328 R24 2.63016 0.00286 0.00022 0.00515 0.00537 2.63553 R25 2.05796 -0.00132 -0.00071 -0.00377 -0.00447 2.05349 R26 2.06314 -0.00195 -0.00047 -0.00580 -0.00627 2.05688 R27 1.84276 0.00209 0.00236 0.00413 0.00649 1.84925 A1 1.97805 -0.00067 0.00653 0.00482 0.01128 1.98932 A2 1.83981 0.00118 -0.00146 0.01092 0.00937 1.84918 A3 1.91953 -0.00103 -0.00400 -0.00690 -0.01088 1.90864 A4 1.87018 -0.00012 -0.00239 0.00396 0.00149 1.87167 A5 1.92083 0.00188 -0.01000 0.01071 0.00078 1.92160 A6 1.93350 -0.00132 0.01235 -0.02452 -0.01215 1.92135 A7 1.83857 -0.00036 -0.01118 -0.00314 -0.01431 1.82426 A8 1.97715 -0.00104 -0.00285 -0.01088 -0.01377 1.96338 A9 1.86893 0.00104 0.01227 0.00816 0.02044 1.88937 A10 1.93350 0.00050 0.00333 0.00494 0.00801 1.94151 A11 1.94129 0.00062 -0.00394 0.00846 0.00465 1.94594 A12 1.90334 -0.00070 0.00223 -0.00695 -0.00469 1.89865 A13 2.02026 -0.00076 0.00579 0.00410 0.00980 2.03005 A14 1.87511 -0.00048 -0.00574 0.00197 -0.00402 1.87109 A15 1.85975 0.00157 -0.00078 0.02213 0.02131 1.88105 A16 1.89424 0.00019 -0.00602 0.00299 -0.00305 1.89118 A17 1.93155 -0.00104 -0.00027 -0.00771 -0.00798 1.92357 A18 1.97185 0.00155 -0.00091 0.01104 0.01013 1.98197 A19 1.87374 0.00045 0.00212 0.00266 0.00476 1.87850 A20 1.89448 -0.00042 0.00050 -0.00163 -0.00116 1.89332 A21 1.89517 -0.00075 0.00480 -0.00756 -0.00274 1.89243 A22 1.94743 -0.00124 0.00054 -0.00258 -0.00206 1.94537 A23 1.92519 0.00062 -0.00290 0.00408 0.00109 1.92628 A24 1.93530 -0.00084 -0.00301 -0.00795 -0.01104 1.92426 A25 1.87269 0.00115 0.00677 0.01506 0.02179 1.89449 A26 1.87271 0.00111 0.00081 0.00639 0.00719 1.87990 A27 1.90856 -0.00074 -0.00180 -0.01459 -0.01653 1.89203 A28 2.11226 0.00080 0.00030 0.00341 0.00362 2.11588 A29 2.09892 -0.00141 -0.00023 -0.00567 -0.00599 2.09293 A30 2.07168 0.00062 0.00022 0.00252 0.00267 2.07435 A31 2.10442 -0.00042 -0.00056 -0.00224 -0.00280 2.10162 A32 2.07265 0.00011 -0.00015 0.00066 0.00050 2.07315 A33 2.10598 0.00031 0.00079 0.00154 0.00232 2.10830 A34 2.09833 0.00045 0.00051 0.00209 0.00260 2.10092 A35 2.08973 -0.00031 0.00004 -0.00143 -0.00139 2.08834 A36 2.09513 -0.00014 -0.00055 -0.00066 -0.00121 2.09392 A37 2.08737 -0.00019 -0.00067 -0.00086 -0.00155 2.08582 A38 2.10261 -0.00032 0.00041 -0.00261 -0.00220 2.10041 A39 2.09313 0.00051 0.00027 0.00353 0.00380 2.09693 A40 2.09482 -0.00020 0.00025 -0.00014 0.00010 2.09492 A41 2.09354 0.00046 0.00066 0.00293 0.00358 2.09712 A42 2.09467 -0.00027 -0.00090 -0.00269 -0.00359 2.09108 A43 2.10939 -0.00025 0.00027 -0.00104 -0.00076 2.10863 A44 2.08589 0.00012 0.00255 0.00156 0.00410 2.08999 A45 2.08789 0.00013 -0.00283 -0.00053 -0.00336 2.08453 A46 1.82534 0.00144 -0.01541 0.00581 -0.00961 1.81573 D1 -3.11950 0.00017 -0.02486 0.00427 -0.02068 -3.14018 D2 -1.00350 -0.00006 -0.03010 0.00193 -0.02801 -1.03151 D3 1.09554 -0.00086 -0.02083 -0.00781 -0.02854 1.06700 D4 1.12375 -0.00006 -0.02450 -0.00988 -0.03458 1.08917 D5 -3.04343 -0.00029 -0.02974 -0.01222 -0.04191 -3.08534 D6 -0.94439 -0.00109 -0.02047 -0.02196 -0.04244 -0.98683 D7 -0.96126 0.00136 -0.03623 0.01652 -0.01985 -0.98112 D8 1.15474 0.00114 -0.04147 0.01418 -0.02718 1.12756 D9 -3.02940 0.00034 -0.03220 0.00445 -0.02772 -3.05712 D10 1.69743 0.00000 0.01774 0.06595 0.08367 1.78110 D11 -1.41649 -0.00018 0.00861 0.05494 0.06356 -1.35293 D12 -2.56373 0.00099 0.01807 0.08444 0.10248 -2.46124 D13 0.60554 0.00082 0.00894 0.07343 0.08238 0.68791 D14 -0.46010 0.00040 0.02582 0.06333 0.08915 -0.37095 D15 2.70917 0.00022 0.01669 0.05232 0.06904 2.77821 D16 0.48528 0.00108 0.10928 -0.02660 0.08267 0.56795 D17 2.67652 0.00083 0.10755 -0.01774 0.08991 2.76643 D18 -1.54163 0.00104 0.10615 -0.02130 0.08476 -1.45687 D19 -2.97598 -0.00198 -0.05448 -0.05508 -0.10957 -3.08555 D20 -0.90098 -0.00080 -0.05597 -0.02290 -0.07896 -0.97993 D21 1.16299 -0.00078 -0.04582 -0.04274 -0.08850 1.07449 D22 -3.04520 0.00040 -0.04731 -0.01055 -0.05789 -3.10308 D23 -0.95699 -0.00065 -0.04829 -0.04307 -0.09129 -1.04828 D24 1.11801 0.00053 -0.04977 -0.01089 -0.06067 1.05734 D25 -3.08804 -0.00014 -0.00833 -0.03912 -0.04742 -3.13547 D26 -1.00828 0.00092 -0.00140 -0.01922 -0.02061 -1.02889 D27 1.10863 -0.00016 -0.00770 -0.04015 -0.04777 1.06086 D28 -1.02638 -0.00094 -0.02220 -0.04689 -0.06913 -1.09551 D29 1.05338 0.00012 -0.01527 -0.02698 -0.04232 1.01106 D30 -3.11290 -0.00096 -0.02157 -0.04791 -0.06948 3.10081 D31 1.11578 -0.00031 -0.02347 -0.03773 -0.06120 1.05458 D32 -3.08764 0.00075 -0.01654 -0.01782 -0.03439 -3.12203 D33 -0.97074 -0.00033 -0.02283 -0.03875 -0.06155 -1.03229 D34 3.03933 -0.00004 -0.01871 -0.01418 -0.03280 3.00653 D35 -1.19195 0.00001 -0.01993 -0.01359 -0.03341 -1.22537 D36 0.93741 -0.00063 -0.01454 -0.02123 -0.03570 0.90171 D37 0.95591 -0.00010 -0.01443 -0.03514 -0.04966 0.90624 D38 3.00780 -0.00004 -0.01565 -0.03455 -0.05027 2.95753 D39 -1.14602 -0.00069 -0.01027 -0.04219 -0.05256 -1.19858 D40 -3.09116 -0.00047 -0.00986 -0.02272 -0.03264 -3.12381 D41 0.06785 -0.00033 -0.01410 -0.01993 -0.03408 0.03377 D42 0.02318 -0.00033 -0.00088 -0.01201 -0.01288 0.01030 D43 -3.10099 -0.00018 -0.00512 -0.00922 -0.01432 -3.11531 D44 3.08635 0.00049 0.00938 0.02297 0.03231 3.11866 D45 -0.06223 0.00043 0.00874 0.02070 0.02940 -0.03283 D46 -0.02821 0.00031 0.00046 0.01220 0.01267 -0.01555 D47 3.10640 0.00026 -0.00019 0.00993 0.00975 3.11615 D48 -0.00231 0.00011 0.00048 0.00328 0.00374 0.00143 D49 3.13809 0.00023 0.00063 0.00778 0.00840 -3.13669 D50 3.12153 -0.00004 0.00478 0.00042 0.00518 3.12671 D51 -0.02125 0.00008 0.00493 0.00492 0.00984 -0.01141 D52 -0.01399 0.00013 0.00038 0.00552 0.00589 -0.00810 D53 3.14062 0.00001 -0.00026 0.00102 0.00078 3.14140 D54 3.12879 0.00001 0.00023 0.00101 0.00122 3.13001 D55 0.00023 -0.00011 -0.00040 -0.00350 -0.00390 -0.00368 D56 0.00905 -0.00015 -0.00079 -0.00536 -0.00614 0.00291 D57 -3.11421 -0.00029 -0.00139 -0.01143 -0.01283 -3.12704 D58 3.13769 -0.00004 -0.00016 -0.00093 -0.00108 3.13662 D59 0.01443 -0.00018 -0.00076 -0.00700 -0.00777 0.00666 D60 0.01230 -0.00009 0.00037 -0.00366 -0.00327 0.00903 D61 -3.12230 -0.00003 0.00100 -0.00139 -0.00039 -3.12269 D62 3.13555 0.00006 0.00099 0.00248 0.00347 3.13903 D63 0.00095 0.00011 0.00162 0.00475 0.00635 0.00730 Item Value Threshold Converged? Maximum Force 0.005173 0.000450 NO RMS Force 0.001146 0.000300 NO Maximum Displacement 0.247360 0.001800 NO RMS Displacement 0.065759 0.001200 NO Predicted change in Energy=-9.507283D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.055914 -0.297876 0.015009 2 6 0 -0.112922 0.052981 1.532282 3 7 0 1.289153 -0.037267 1.986087 4 6 0 1.524403 0.177994 3.418532 5 1 0 2.572114 -0.053243 3.634317 6 1 0 1.357437 1.226516 3.675008 7 1 0 0.887599 -0.445718 4.068579 8 1 0 1.622457 -0.973734 1.752721 9 6 0 -0.688687 1.442673 1.788910 10 1 0 -0.715237 1.673913 2.858427 11 1 0 -0.086447 2.203987 1.282927 12 1 0 -1.712177 1.504122 1.409888 13 1 0 -0.751291 -0.695810 2.037231 14 6 0 -1.405258 -0.266459 -0.675868 15 6 0 -1.785068 0.816456 -1.478156 16 6 0 -3.038426 0.837361 -2.088419 17 6 0 -3.930493 -0.220825 -1.905280 18 6 0 -3.555397 -1.306609 -1.113713 19 6 0 -2.298796 -1.328502 -0.509100 20 1 0 -2.009339 -2.188505 0.092014 21 1 0 -4.236219 -2.142126 -0.975074 22 1 0 -4.907235 -0.203953 -2.380966 23 1 0 -3.318666 1.681942 -2.712281 24 1 0 -1.081960 1.627740 -1.626707 25 1 0 0.319171 -1.341086 -0.042982 26 8 0 0.842624 0.577574 -0.634607 27 1 0 1.523971 0.763762 0.042683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558354 0.000000 3 N 2.400473 1.476448 0.000000 4 C 3.782568 2.500879 1.467507 0.000000 5 H 4.479482 3.411635 2.088757 1.094409 0.000000 6 H 4.209147 2.851388 2.110513 1.092271 1.764902 7 H 4.164553 2.771740 2.159826 1.103221 1.783314 8 H 2.508656 2.028369 1.021040 2.027564 2.299903 9 C 2.564495 1.525977 2.478094 3.025367 4.034367 10 H 3.522455 2.179189 2.776094 2.750905 3.793646 11 H 2.804972 2.165573 2.722118 3.355636 4.206194 12 H 2.817107 2.162962 3.422844 4.033449 5.072338 13 H 2.175150 1.105972 2.144692 2.801840 3.742806 14 C 1.516254 2.578391 3.794520 5.054162 5.868785 15 C 2.541899 3.527280 4.709634 5.944559 6.773388 16 C 3.822114 4.720519 6.007871 7.181969 8.063562 17 C 4.325021 5.144477 6.513150 7.632687 8.543951 18 C 3.812864 4.549770 5.889792 6.967758 7.852458 19 C 2.523370 3.294507 4.557040 5.684423 6.520732 20 H 2.719609 3.270325 4.369826 5.399385 6.172273 21 H 4.675090 5.301595 6.612763 7.607331 8.483119 22 H 5.411546 6.193945 7.582490 8.668680 9.599322 23 H 4.690772 5.562969 6.801642 7.956383 8.831277 24 H 2.730568 3.660343 4.631059 5.860830 6.622411 25 H 1.110107 2.147460 2.599601 3.967652 4.500757 26 O 1.412722 2.425629 2.728636 4.129457 4.648954 27 H 1.903649 2.324550 2.115090 3.426292 3.829613 6 7 8 9 10 6 H 0.000000 7 H 1.781014 0.000000 8 H 2.933688 2.486366 0.000000 9 C 2.791185 3.353742 3.343908 0.000000 10 H 2.272212 2.919998 3.701005 1.094552 0.000000 11 H 2.960118 3.966050 3.638540 1.094675 1.777233 12 H 3.824965 4.198731 4.168584 1.093144 1.766630 13 H 3.290043 2.621999 2.406838 2.153761 2.508236 14 C 5.365778 5.272485 3.945293 3.083785 4.090527 15 C 6.049676 6.285101 5.025393 3.502559 4.548156 16 C 7.258935 7.414080 6.305415 4.573987 5.528862 17 C 7.822826 7.677993 6.692017 5.188792 6.051513 18 C 7.313310 6.880225 5.927682 4.919532 5.720832 19 C 6.115791 5.646907 4.540695 3.943692 4.781463 20 H 5.986266 5.219446 4.174153 4.220074 4.924024 21 H 8.016233 7.387133 6.567350 5.751119 6.454084 22 H 8.829902 8.673821 7.766389 6.155922 6.967816 23 H 7.929111 8.258308 7.169627 5.218693 6.149040 24 H 5.849771 6.372964 5.049958 3.443160 4.500338 25 H 4.636164 4.246142 2.249011 3.481510 4.310266 26 O 4.388500 4.813429 2.951954 2.994452 3.978716 27 H 3.665468 4.251546 2.439841 2.899325 3.710909 11 12 13 14 15 11 H 0.000000 12 H 1.774522 0.000000 13 H 3.069172 2.481241 0.000000 14 C 3.417491 2.753095 2.823636 0.000000 15 C 3.526208 2.969679 3.964036 1.400223 0.000000 16 C 4.684851 3.800218 4.960099 2.425069 1.394189 17 C 5.551673 4.345884 5.086878 2.808976 2.420998 18 C 5.486510 4.203122 4.261987 2.428316 2.788241 19 C 4.536995 3.471367 3.046123 1.397912 2.409114 20 H 4.940625 3.931995 2.755847 2.156111 3.397869 21 H 6.419337 5.035271 4.828098 3.409105 3.874847 22 H 6.516309 5.243709 6.085577 3.895524 3.406497 23 H 5.165410 4.427719 5.899405 3.406519 2.150361 24 H 3.128750 3.103766 4.351168 2.143970 1.083795 25 H 3.806587 3.785817 2.426840 2.128149 3.338043 26 O 2.680547 3.400802 3.361664 2.401471 2.770091 27 H 2.491164 3.590269 3.359373 3.187169 3.642179 16 17 18 19 20 16 C 0.000000 17 C 1.396095 0.000000 18 C 2.411207 1.395063 0.000000 19 C 2.780695 2.416341 1.394662 0.000000 20 H 3.869001 3.398791 2.149840 1.088452 0.000000 21 H 3.398763 2.156421 1.086659 2.152377 2.469782 22 H 2.159251 1.086548 2.156211 3.401830 4.295564 23 H 1.086764 2.155483 3.397485 3.867417 4.955680 24 H 2.160009 3.407189 3.871881 3.386607 4.286929 25 H 4.494763 4.773131 4.019941 2.659167 2.481592 26 O 4.152542 5.003468 4.808562 3.676601 4.038918 27 H 5.036117 5.874959 5.605681 4.392673 4.604627 21 22 23 24 25 21 H 0.000000 22 H 2.486626 0.000000 23 H 4.299220 2.487956 0.000000 24 H 4.958414 4.307753 2.486817 0.000000 25 H 4.718266 5.837341 5.431179 3.644898 0.000000 26 O 5.771250 6.059820 4.780449 2.406478 2.074916 27 H 6.531447 6.940529 5.646593 3.213129 2.426781 26 27 26 O 0.000000 27 H 0.978581 0.000000 Stoichiometry C10H15NO Framework group C1[X(C10H15NO)] Deg. of freedom 75 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 0.520420 0.192332 -0.825251 2 6 0 1.539824 -0.394860 0.196752 3 7 0 2.861889 -0.126765 -0.403387 4 6 0 4.024668 -0.646577 0.325528 5 1 0 4.914243 -0.499524 -0.294766 6 1 0 4.170855 -0.086276 1.251675 7 1 0 3.945637 -1.718296 0.575065 8 1 0 2.862690 -0.548717 -1.333161 9 6 0 1.418617 0.246261 1.576201 10 1 0 2.145690 -0.173787 2.278318 11 1 0 1.582526 1.326567 1.509982 12 1 0 0.420734 0.073139 1.987567 13 1 0 1.349995 -1.480369 0.290615 14 6 0 -0.929334 0.031167 -0.411409 15 6 0 -1.653676 1.101305 0.127811 16 6 0 -2.979690 0.928521 0.522269 17 6 0 -3.600551 -0.314451 0.385772 18 6 0 -2.887179 -1.382842 -0.158142 19 6 0 -1.562722 -1.206385 -0.557843 20 1 0 -1.020803 -2.041788 -0.997335 21 1 0 -3.364285 -2.351308 -0.281715 22 1 0 -4.633935 -0.448618 0.693512 23 1 0 -3.531705 1.768742 0.935020 24 1 0 -1.169217 2.066596 0.217949 25 1 0 0.661125 -0.385388 -1.762682 26 8 0 0.813107 1.556423 -1.047456 27 1 0 1.786108 1.608171 -0.956828 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1607348 0.4913643 0.4688585 Standard basis: 6-31G(d) (6D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 396 primitive gaussians, 210 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 704.4144713657 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 210 RedAO= T EigKep= 4.60D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "/scratch/webmo-13362/379058/Gau-26602.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 -0.012854 -0.000643 -0.001144 Ang= -1.48 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. Keep R1 ints in memory in canonical form, NReq=250284922. 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) = -520.055902396 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0096 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 -0.002737091 -0.002411709 0.000532832 2 6 0.000760256 -0.002286447 -0.000835294 3 7 0.000414053 -0.000245165 0.001933108 4 6 0.000026060 -0.000494627 -0.003848500 5 1 -0.000023296 0.000018102 0.000647599 6 1 -0.000229442 0.000477258 0.000471354 7 1 -0.000324455 0.000237508 0.000683617 8 1 0.000153352 0.000536349 0.000289040 9 6 0.000051798 0.001367140 0.000978478 10 1 -0.000124290 0.000149935 -0.000103488 11 1 -0.000298199 0.000207988 0.000247311 12 1 -0.000086120 -0.000083192 -0.000183333 13 1 -0.000199896 0.000080432 -0.000546752 14 6 0.001134637 0.001581163 0.000028855 15 6 0.000927751 -0.000432787 0.000707429 16 6 -0.001081456 0.000041372 -0.000449359 17 6 -0.000130152 0.000461318 -0.000254896 18 6 -0.000154242 -0.000481073 0.000159749 19 6 -0.001165913 -0.001672810 0.000655997 20 1 0.000285463 0.000031325 0.000231261 21 1 -0.000193313 -0.000186850 0.000125006 22 1 -0.000143008 0.000087569 -0.000249614 23 1 -0.000060103 0.000243770 -0.000163822 24 1 0.000292224 0.000245911 -0.000091217 25 1 0.000193203 0.001175281 -0.000318086 26 8 0.002265458 0.001831355 0.000112230 27 1 0.000446723 -0.000479116 -0.000759506 ------------------------------------------------------------------- Cartesian Forces: Max 0.003848500 RMS 0.000916162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002861661 RMS 0.000585174 Search for a local minimum. Step number 18 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 17 18 DE= -9.92D-04 DEPred=-9.51D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.99D-01 DXNew= 2.8673D+00 1.1970D+00 Trust test= 1.04D+00 RLast= 3.99D-01 DXMaxT set to 1.70D+00 ITU= 1 1 1 0 0 0 -1 1 1 1 1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00298 0.00446 0.00640 0.00913 Eigenvalues --- 0.01016 0.01868 0.02494 0.02710 0.02824 Eigenvalues --- 0.02843 0.02847 0.02862 0.02866 0.02871 Eigenvalues --- 0.02877 0.04445 0.04891 0.05183 0.05420 Eigenvalues --- 0.05623 0.06060 0.06550 0.07198 0.07755 Eigenvalues --- 0.08241 0.11236 0.14853 0.15622 0.15834 Eigenvalues --- 0.15932 0.15999 0.16001 0.16008 0.16014 Eigenvalues --- 0.16091 0.16158 0.16240 0.17093 0.18096 Eigenvalues --- 0.19570 0.21106 0.21729 0.22007 0.22376 Eigenvalues --- 0.23684 0.25393 0.28204 0.29043 0.29936 Eigenvalues --- 0.31102 0.31740 0.32158 0.32226 0.32228 Eigenvalues --- 0.32261 0.32311 0.32450 0.32687 0.33200 Eigenvalues --- 0.33265 0.33405 0.33756 0.34843 0.37134 Eigenvalues --- 0.39416 0.44146 0.46592 0.50389 0.50664 Eigenvalues --- 0.55300 0.56556 0.56952 0.57965 0.59999 RFO step: Lambda=-3.73816336D-04 EMin= 2.29485619D-03 Quartic linear search produced a step of 0.27601. Iteration 1 RMS(Cart)= 0.04313873 RMS(Int)= 0.00107273 Iteration 2 RMS(Cart)= 0.00119443 RMS(Int)= 0.00001387 Iteration 3 RMS(Cart)= 0.00000286 RMS(Int)= 0.00001373 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94486 -0.00027 0.00033 -0.00022 0.00010 2.94497 R2 2.86530 -0.00006 -0.00129 -0.00032 -0.00161 2.86370 R3 2.09780 -0.00102 -0.00128 -0.00078 -0.00206 2.09574 R4 2.66966 0.00286 0.00186 0.00164 0.00350 2.67316 R5 2.79008 0.00004 0.00296 0.00051 0.00347 2.79356 R6 2.88368 0.00182 -0.00460 0.01140 0.00680 2.89048 R7 2.08999 -0.00019 -0.00181 0.00061 -0.00121 2.08878 R8 2.77319 -0.00205 -0.00310 -0.00078 -0.00388 2.76931 R9 1.92949 -0.00051 -0.00128 0.00074 -0.00055 1.92894 R10 2.06813 0.00010 -0.00069 0.00088 0.00019 2.06832 R11 2.06409 0.00060 -0.00034 0.00144 0.00109 2.06519 R12 2.08479 0.00046 -0.00021 0.00140 0.00119 2.08598 R13 2.06840 -0.00007 -0.00098 0.00020 -0.00078 2.06762 R14 2.06864 -0.00013 -0.00076 -0.00034 -0.00111 2.06753 R15 2.06574 0.00014 0.00086 -0.00056 0.00031 2.06605 R16 2.64604 -0.00019 0.00031 0.00006 0.00037 2.64641 R17 2.64167 0.00208 0.00008 0.00406 0.00414 2.64581 R18 2.63464 0.00135 0.00040 0.00205 0.00245 2.63708 R19 2.04808 0.00039 -0.00143 0.00227 0.00083 2.04891 R20 2.63824 0.00029 0.00130 -0.00056 0.00074 2.63898 R21 2.05369 0.00030 -0.00126 0.00199 0.00073 2.05442 R22 2.63629 0.00104 -0.00003 0.00187 0.00183 2.63812 R23 2.05328 0.00024 -0.00145 0.00196 0.00052 2.05379 R24 2.63553 0.00061 0.00148 0.00012 0.00160 2.63713 R25 2.05349 0.00028 -0.00123 0.00183 0.00059 2.05408 R26 2.05688 0.00018 -0.00173 0.00177 0.00004 2.05691 R27 1.84925 -0.00031 0.00179 -0.00054 0.00125 1.85050 A1 1.98932 -0.00173 0.00311 -0.00645 -0.00336 1.98597 A2 1.84918 0.00065 0.00259 0.00106 0.00363 1.85280 A3 1.90864 0.00027 -0.00300 -0.00144 -0.00445 1.90420 A4 1.87167 0.00029 0.00041 0.00333 0.00371 1.87539 A5 1.92160 0.00124 0.00021 0.00100 0.00121 1.92281 A6 1.92135 -0.00077 -0.00335 0.00288 -0.00047 1.92089 A7 1.82426 0.00122 -0.00395 0.00949 0.00554 1.82980 A8 1.96338 -0.00001 -0.00380 0.00164 -0.00217 1.96122 A9 1.88937 -0.00049 0.00564 -0.00946 -0.00383 1.88554 A10 1.94151 -0.00104 0.00221 -0.00130 0.00087 1.94238 A11 1.94594 0.00026 0.00128 0.00125 0.00256 1.94850 A12 1.89865 0.00010 -0.00129 -0.00152 -0.00281 1.89584 A13 2.03005 -0.00150 0.00270 -0.00260 0.00007 2.03013 A14 1.87109 0.00058 -0.00111 0.00233 0.00115 1.87224 A15 1.88105 0.00053 0.00588 -0.00518 0.00068 1.88173 A16 1.89118 0.00086 -0.00084 0.00699 0.00614 1.89732 A17 1.92357 0.00010 -0.00220 0.00308 0.00088 1.92445 A18 1.98197 0.00046 0.00280 0.00015 0.00294 1.98492 A19 1.87850 -0.00034 0.00131 -0.00314 -0.00183 1.87666 A20 1.89332 -0.00049 -0.00032 -0.00234 -0.00268 1.89064 A21 1.89243 -0.00064 -0.00076 -0.00502 -0.00577 1.88666 A22 1.94537 0.00024 -0.00057 0.00559 0.00501 1.95038 A23 1.92628 0.00060 0.00030 0.00076 0.00103 1.92731 A24 1.92426 -0.00036 -0.00305 -0.00124 -0.00431 1.91995 A25 1.89449 -0.00034 0.00602 -0.00381 0.00218 1.89666 A26 1.87990 -0.00001 0.00199 -0.00415 -0.00216 1.87774 A27 1.89203 -0.00016 -0.00456 0.00266 -0.00194 1.89010 A28 2.11588 0.00024 0.00100 -0.00204 -0.00105 2.11483 A29 2.09293 -0.00028 -0.00165 0.00235 0.00068 2.09361 A30 2.07435 0.00004 0.00074 -0.00037 0.00035 2.07470 A31 2.10162 0.00001 -0.00077 0.00072 -0.00005 2.10157 A32 2.07315 -0.00003 0.00014 -0.00105 -0.00091 2.07223 A33 2.10830 0.00002 0.00064 0.00033 0.00097 2.10927 A34 2.10092 0.00007 0.00072 -0.00068 0.00004 2.10096 A35 2.08834 -0.00006 -0.00038 0.00027 -0.00011 2.08823 A36 2.09392 -0.00001 -0.00033 0.00041 0.00007 2.09399 A37 2.08582 0.00016 -0.00043 0.00085 0.00042 2.08624 A38 2.10041 -0.00023 -0.00061 -0.00081 -0.00142 2.09899 A39 2.09693 0.00007 0.00105 -0.00005 0.00100 2.09793 A40 2.09492 -0.00011 0.00003 0.00012 0.00014 2.09506 A41 2.09712 0.00008 0.00099 -0.00044 0.00055 2.09767 A42 2.09108 0.00003 -0.00099 0.00032 -0.00068 2.09041 A43 2.10863 -0.00017 -0.00021 -0.00066 -0.00087 2.10776 A44 2.08999 -0.00023 0.00113 -0.00218 -0.00105 2.08894 A45 2.08453 0.00040 -0.00093 0.00285 0.00192 2.08645 A46 1.81573 0.00078 -0.00265 -0.00460 -0.00725 1.80848 D1 -3.14018 0.00028 -0.00571 0.00515 -0.00057 -3.14076 D2 -1.03151 -0.00021 -0.00773 0.01052 0.00282 -1.02869 D3 1.06700 -0.00042 -0.00788 0.00330 -0.00457 1.06242 D4 1.08917 0.00046 -0.00954 0.00396 -0.00562 1.08355 D5 -3.08534 -0.00003 -0.01157 0.00933 -0.00223 -3.08757 D6 -0.98683 -0.00024 -0.01171 0.00210 -0.00962 -0.99645 D7 -0.98112 0.00087 -0.00548 0.00072 -0.00478 -0.98589 D8 1.12756 0.00038 -0.00750 0.00609 -0.00139 1.12617 D9 -3.05712 0.00018 -0.00765 -0.00114 -0.00878 -3.06590 D10 1.78110 0.00016 0.02309 0.02070 0.04379 1.82489 D11 -1.35293 0.00028 0.01754 0.02897 0.04652 -1.30641 D12 -2.46124 0.00016 0.02829 0.02050 0.04878 -2.41246 D13 0.68791 0.00028 0.02274 0.02876 0.05150 0.73942 D14 -0.37095 0.00011 0.02461 0.02654 0.05114 -0.31981 D15 2.77821 0.00022 0.01906 0.03480 0.05386 2.83207 D16 0.56795 0.00106 0.02282 0.06872 0.09156 0.65951 D17 2.76643 -0.00008 0.02481 0.06019 0.08500 2.85143 D18 -1.45687 0.00056 0.02339 0.06664 0.09001 -1.36686 D19 -3.08555 -0.00043 -0.03024 -0.04783 -0.07807 3.11957 D20 -0.97993 -0.00028 -0.02179 -0.05446 -0.07627 -1.05620 D21 1.07449 -0.00061 -0.02443 -0.05495 -0.07936 0.99512 D22 -3.10308 -0.00046 -0.01598 -0.06158 -0.07757 3.10254 D23 -1.04828 -0.00019 -0.02520 -0.05297 -0.07816 -1.12643 D24 1.05734 -0.00004 -0.01675 -0.05960 -0.07636 0.98098 D25 -3.13547 -0.00058 -0.01309 -0.02783 -0.04091 3.10681 D26 -1.02889 -0.00045 -0.00569 -0.02841 -0.03409 -1.06298 D27 1.06086 -0.00049 -0.01318 -0.02542 -0.03858 1.02227 D28 -1.09551 0.00026 -0.01908 -0.01566 -0.03475 -1.13027 D29 1.01106 0.00039 -0.01168 -0.01625 -0.02793 0.98313 D30 3.10081 0.00035 -0.01918 -0.01325 -0.03242 3.06838 D31 1.05458 -0.00003 -0.01689 -0.01598 -0.03289 1.02169 D32 -3.12203 0.00010 -0.00949 -0.01657 -0.02607 3.13508 D33 -1.03229 0.00006 -0.01699 -0.01358 -0.03056 -1.06285 D34 3.00653 0.00003 -0.00905 -0.01035 -0.01938 2.98715 D35 -1.22537 0.00018 -0.00922 -0.00827 -0.01746 -1.24283 D36 0.90171 -0.00025 -0.00985 -0.01239 -0.02223 0.87948 D37 0.90624 -0.00013 -0.01371 -0.00770 -0.02143 0.88481 D38 2.95753 0.00002 -0.01388 -0.00563 -0.01952 2.93801 D39 -1.19858 -0.00041 -0.01451 -0.00975 -0.02429 -1.22286 D40 -3.12381 0.00006 -0.00901 0.00815 -0.00088 -3.12469 D41 0.03377 0.00010 -0.00941 0.00813 -0.00129 0.03248 D42 0.01030 -0.00006 -0.00356 -0.00002 -0.00357 0.00673 D43 -3.11531 -0.00002 -0.00395 -0.00004 -0.00398 -3.11929 D44 3.11866 -0.00006 0.00892 -0.00847 0.00044 3.11910 D45 -0.03283 -0.00001 0.00811 -0.00674 0.00136 -0.03147 D46 -0.01555 0.00005 0.00350 -0.00039 0.00310 -0.01244 D47 3.11615 0.00010 0.00269 0.00133 0.00403 3.12017 D48 0.00143 0.00002 0.00103 0.00029 0.00131 0.00274 D49 -3.13669 0.00003 0.00232 -0.00088 0.00144 -3.13526 D50 3.12671 -0.00003 0.00143 0.00029 0.00171 3.12842 D51 -0.01141 -0.00001 0.00272 -0.00088 0.00184 -0.00957 D52 -0.00810 0.00003 0.00163 -0.00015 0.00148 -0.00662 D53 3.14140 0.00004 0.00021 0.00090 0.00112 -3.14067 D54 3.13001 0.00002 0.00034 0.00102 0.00135 3.13137 D55 -0.00368 0.00002 -0.00108 0.00207 0.00100 -0.00268 D56 0.00291 -0.00005 -0.00169 -0.00027 -0.00196 0.00095 D57 -3.12704 -0.00007 -0.00354 0.00008 -0.00347 -3.13051 D58 3.13662 -0.00005 -0.00030 -0.00132 -0.00161 3.13500 D59 0.00666 -0.00008 -0.00214 -0.00098 -0.00312 0.00354 D60 0.00903 0.00000 -0.00090 0.00054 -0.00036 0.00867 D61 -3.12269 -0.00005 -0.00011 -0.00115 -0.00126 -3.12395 D62 3.13903 0.00003 0.00096 0.00019 0.00115 3.14018 D63 0.00730 -0.00002 0.00175 -0.00150 0.00025 0.00755 Item Value Threshold Converged? Maximum Force 0.002862 0.000450 NO RMS Force 0.000585 0.000300 NO Maximum Displacement 0.179216 0.001800 NO RMS Displacement 0.043109 0.001200 NO Predicted change in Energy=-2.503922D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048756 -0.291491 -0.000455 2 6 0 -0.108717 0.018041 1.525728 3 7 0 1.294279 -0.064275 1.984156 4 6 0 1.531871 0.216930 3.402617 5 1 0 2.571060 -0.031048 3.640411 6 1 0 1.392847 1.281680 3.605846 7 1 0 0.874882 -0.350881 4.084118 8 1 0 1.619706 -1.013110 1.795108 9 6 0 -0.708428 1.394586 1.817395 10 1 0 -0.777998 1.587026 2.892226 11 1 0 -0.100682 2.180688 1.359446 12 1 0 -1.718796 1.457507 1.404457 13 1 0 -0.740399 -0.751218 2.006331 14 6 0 -1.400686 -0.258913 -0.684317 15 6 0 -1.775938 0.817776 -1.497399 16 6 0 -3.032768 0.840911 -2.103387 17 6 0 -3.932576 -0.208149 -1.903402 18 6 0 -3.563668 -1.287054 -1.097934 19 6 0 -2.303990 -1.312279 -0.497914 20 1 0 -2.018468 -2.165177 0.115121 21 1 0 -4.251775 -2.114176 -0.943379 22 1 0 -4.910613 -0.188657 -2.376946 23 1 0 -3.308937 1.680104 -2.736935 24 1 0 -1.066761 1.622221 -1.657100 25 1 0 0.344787 -1.324405 -0.090643 26 8 0 0.835051 0.620555 -0.623414 27 1 0 1.554871 0.728115 0.031727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558409 0.000000 3 N 2.407083 1.478286 0.000000 4 C 3.786525 2.500760 1.465455 0.000000 5 H 4.493013 3.414015 2.091520 1.094510 0.000000 6 H 4.190285 2.859785 2.109784 1.092850 1.764266 7 H 4.188122 2.765670 2.160527 1.103851 1.782187 8 H 2.555102 2.030588 1.020750 2.026031 2.296664 9 C 2.565658 1.529575 2.483329 2.986427 4.013834 10 H 3.525369 2.185628 2.801021 2.733707 3.793960 11 H 2.822002 2.169045 2.715886 3.270493 4.151239 12 H 2.796750 2.163128 3.424981 4.012295 5.061438 13 H 2.171845 1.105333 2.147626 2.837276 3.762263 14 C 1.515402 2.574914 3.797561 5.052657 5.876220 15 C 2.540565 3.543797 4.724983 5.942455 6.783360 16 C 3.822171 4.732617 6.020856 7.179231 8.071829 17 C 4.325762 5.141205 6.515660 7.628546 8.547661 18 C 3.814474 4.530293 5.881676 6.962862 7.852665 19 C 2.524986 3.268654 4.545956 5.680356 6.521763 20 H 2.720997 3.225431 4.345270 5.393234 6.168140 21 H 4.677249 5.273307 6.597823 7.600809 8.479483 22 H 5.412573 6.191267 7.585207 8.664493 9.602544 23 H 4.690874 5.583382 6.820642 7.954144 8.841547 24 H 2.728205 3.690750 4.655913 5.859050 6.635560 25 H 1.109018 2.149530 2.606579 3.998468 4.533192 26 O 1.414574 2.423331 2.734831 4.105776 4.649572 27 H 1.900592 2.346011 2.123150 3.409507 3.825123 6 7 8 9 10 6 H 0.000000 7 H 1.778282 0.000000 8 H 2.931945 2.496573 0.000000 9 C 2.761641 3.269795 3.349285 0.000000 10 H 2.305441 2.812134 3.703156 1.094137 0.000000 11 H 2.843441 3.845050 3.653750 1.094089 1.777810 12 H 3.815672 4.144637 4.171590 1.093307 1.765031 13 H 3.352889 2.662067 2.383967 2.154343 2.500722 14 C 5.346284 5.284377 3.979840 3.077636 4.072701 15 C 6.024907 6.288556 5.071799 3.529892 4.566885 16 C 7.237105 7.414534 6.346745 4.591475 5.531440 17 C 7.805866 7.680002 6.719731 5.177666 6.014322 18 C 7.300067 6.887003 5.942399 4.882901 5.651696 19 C 6.102136 5.659022 4.554431 3.903023 4.714623 20 H 5.975203 5.236037 4.169644 4.157626 4.830125 21 H 8.005563 7.393750 6.571602 5.699876 6.362224 22 H 8.814153 8.674308 7.792999 6.144714 6.927895 23 H 7.905466 8.255665 7.216949 5.252246 6.172664 24 H 5.819299 6.373750 5.106841 3.500333 4.558617 25 H 4.642643 4.319419 2.297473 3.484649 4.316779 26 O 4.316812 4.806884 3.022217 2.989816 3.986944 27 H 3.620360 4.248351 2.479028 2.958939 3.789784 11 12 13 14 15 11 H 0.000000 12 H 1.772938 0.000000 13 H 3.069817 2.489574 0.000000 14 C 3.437824 2.722181 2.813881 0.000000 15 C 3.581281 2.972085 3.976205 1.400420 0.000000 16 C 4.731104 3.796272 4.967858 2.426328 1.395485 17 C 5.571008 4.314761 5.076508 2.810554 2.422489 18 C 5.482355 4.147062 4.230180 2.430359 2.790315 19 C 4.528263 3.410745 3.005137 1.400101 2.411419 20 H 4.910478 3.856946 2.685036 2.157451 3.399566 21 H 6.401596 4.968424 4.784161 3.411425 3.877248 22 H 6.535278 5.215032 6.076206 3.897373 3.407741 23 H 5.227219 4.441759 5.916696 3.407999 2.151778 24 H 3.216324 3.134551 4.377265 2.143940 1.084236 25 H 3.819277 3.772630 2.429706 2.129412 3.326466 26 O 2.690975 3.366733 3.358476 2.403267 2.760437 27 H 2.571704 3.623990 3.369830 3.197227 3.666136 16 17 18 19 20 16 C 0.000000 17 C 1.396487 0.000000 18 C 2.412680 1.396033 0.000000 19 C 2.782964 2.418015 1.395511 0.000000 20 H 3.871323 3.401206 2.151800 1.088471 0.000000 21 H 3.400608 2.157885 1.086972 2.152985 2.471979 22 H 2.158969 1.086821 2.157918 3.404082 4.299015 23 H 1.087151 2.156201 3.399300 3.870077 4.958399 24 H 2.162129 3.409372 3.874415 3.389062 4.288461 25 H 4.488609 4.777861 4.036341 2.679932 2.516786 26 O 4.147156 5.005536 4.817974 3.688519 4.055651 27 H 5.061410 5.893505 5.615736 4.397105 4.598570 21 22 23 24 25 21 H 0.000000 22 H 2.489339 0.000000 23 H 4.301435 2.487413 0.000000 24 H 4.961288 4.309600 2.489327 0.000000 25 H 4.741232 5.842631 5.420299 3.623377 0.000000 26 O 5.784197 6.061547 4.770981 2.385107 2.075348 27 H 6.538088 6.960220 5.677007 3.244152 2.385815 26 27 26 O 0.000000 27 H 0.979245 0.000000 Stoichiometry C10H15NO Framework group C1[X(C10H15NO)] Deg. of freedom 75 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 0.517230 0.244327 -0.822971 2 6 0 1.535715 -0.422762 0.149818 3 7 0 2.863080 -0.122703 -0.427589 4 6 0 4.023114 -0.618581 0.318055 5 1 0 4.920934 -0.470257 -0.290117 6 1 0 4.152485 -0.047217 1.240621 7 1 0 3.956482 -1.687967 0.583499 8 1 0 2.889442 -0.538992 -1.359221 9 6 0 1.416185 0.115429 1.576585 10 1 0 2.111288 -0.384286 2.257947 11 1 0 1.617583 1.190623 1.597245 12 1 0 0.404438 -0.051566 1.955794 13 1 0 1.333691 -1.509379 0.164356 14 6 0 -0.930132 0.058503 -0.414244 15 6 0 -1.661429 1.105852 0.159725 16 6 0 -2.987410 0.911354 0.548729 17 6 0 -3.599824 -0.331344 0.373144 18 6 0 -2.878512 -1.378749 -0.202666 19 6 0 -1.554683 -1.181113 -0.597468 20 1 0 -1.005007 -1.998465 -1.060674 21 1 0 -3.347912 -2.347428 -0.353777 22 1 0 -4.632883 -0.480542 0.675976 23 1 0 -3.545374 1.734729 0.987622 24 1 0 -1.182127 2.070765 0.281300 25 1 0 0.653005 -0.256602 -1.803050 26 8 0 0.819104 1.621675 -0.936126 27 1 0 1.798043 1.644618 -0.927628 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1665656 0.4923679 0.4683851 Standard basis: 6-31G(d) (6D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 396 primitive gaussians, 210 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 704.3696910138 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 210 RedAO= T EigKep= 4.63D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "/scratch/webmo-13362/379058/Gau-26602.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999691 -0.024842 0.000474 -0.000320 Ang= -2.85 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. Keep R1 ints in memory in canonical form, NReq=250284922. 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) = -520.056097307 A.U. after 11 cycles NFock= 11 Conv=0.80D-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 -0.001264067 -0.000624382 0.000732877 2 6 0.000231282 -0.000011985 0.000008547 3 7 -0.000421881 -0.000836502 0.000625133 4 6 -0.000523182 -0.000069566 -0.001436626 5 1 0.000029861 -0.000106811 0.000002652 6 1 -0.000105425 0.000272483 0.000079837 7 1 -0.000038827 -0.000002073 0.000307747 8 1 0.000117846 0.000406740 -0.000152286 9 6 0.000077421 -0.000213434 0.000001859 10 1 0.000290258 -0.000219252 0.000180479 11 1 0.000032896 0.000314340 -0.000015529 12 1 0.000048215 -0.000066357 -0.000181093 13 1 -0.000026230 -0.000008445 0.000293911 14 6 0.000046740 0.001016675 -0.000223202 15 6 0.000466733 -0.000614435 0.000397322 16 6 -0.000528847 -0.000323265 -0.000054673 17 6 0.000264684 0.000497796 -0.000097006 18 6 0.000452461 -0.000212407 0.000290685 19 6 -0.000711549 -0.000304351 -0.000062427 20 1 0.000076813 -0.000045511 0.000086061 21 1 -0.000064252 -0.000013140 0.000004439 22 1 -0.000028921 -0.000029655 -0.000037199 23 1 0.000008609 0.000029046 0.000013077 24 1 -0.000076865 0.000063197 -0.000021027 25 1 0.000182940 0.000626110 -0.000255661 26 8 0.002262902 -0.000372500 0.000073989 27 1 -0.000799615 0.000847684 -0.000561887 ------------------------------------------------------------------- Cartesian Forces: Max 0.002262902 RMS 0.000471269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001432222 RMS 0.000302315 Search for a local minimum. Step number 19 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 DE= -1.95D-04 DEPred=-2.50D-04 R= 7.78D-01 TightC=F SS= 1.41D+00 RLast= 2.97D-01 DXNew= 2.8673D+00 8.8999D-01 Trust test= 7.78D-01 RLast= 2.97D-01 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 0 0 0 -1 1 1 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00239 0.00345 0.00427 0.00639 0.01002 Eigenvalues --- 0.01209 0.01868 0.02446 0.02687 0.02825 Eigenvalues --- 0.02843 0.02847 0.02862 0.02866 0.02872 Eigenvalues --- 0.02876 0.04515 0.04819 0.05185 0.05425 Eigenvalues --- 0.05644 0.06006 0.06522 0.07178 0.07710 Eigenvalues --- 0.08230 0.11247 0.14804 0.15450 0.15835 Eigenvalues --- 0.15883 0.15999 0.16001 0.16009 0.16013 Eigenvalues --- 0.16091 0.16158 0.16247 0.17193 0.18114 Eigenvalues --- 0.19604 0.21074 0.21770 0.22007 0.22415 Eigenvalues --- 0.23704 0.25095 0.27429 0.28547 0.30039 Eigenvalues --- 0.30939 0.31467 0.32149 0.32206 0.32229 Eigenvalues --- 0.32262 0.32312 0.32408 0.32629 0.33200 Eigenvalues --- 0.33264 0.33405 0.33739 0.34843 0.36831 Eigenvalues --- 0.39150 0.43961 0.44962 0.50393 0.50640 Eigenvalues --- 0.54834 0.56551 0.56931 0.58171 0.59988 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 RFO step: Lambda=-3.37067289D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.83996 0.16004 Iteration 1 RMS(Cart)= 0.02671687 RMS(Int)= 0.00030835 Iteration 2 RMS(Cart)= 0.00039294 RMS(Int)= 0.00000387 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000386 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94497 -0.00037 -0.00002 -0.00237 -0.00238 2.94258 R2 2.86370 -0.00005 0.00026 -0.00117 -0.00091 2.86278 R3 2.09574 -0.00050 0.00033 -0.00416 -0.00383 2.09191 R4 2.67316 0.00143 -0.00056 0.00688 0.00632 2.67948 R5 2.79356 -0.00106 -0.00056 -0.00168 -0.00224 2.79132 R6 2.89048 -0.00034 -0.00109 -0.00019 -0.00128 2.88920 R7 2.08878 0.00015 0.00019 -0.00081 -0.00061 2.08816 R8 2.76931 -0.00109 0.00062 -0.00753 -0.00691 2.76240 R9 1.92894 -0.00031 0.00009 -0.00206 -0.00197 1.92697 R10 2.06832 0.00005 -0.00003 -0.00009 -0.00012 2.06821 R11 2.06519 0.00029 -0.00018 0.00143 0.00126 2.06645 R12 2.08598 0.00022 -0.00019 0.00138 0.00119 2.08717 R13 2.06762 0.00012 0.00013 -0.00023 -0.00011 2.06751 R14 2.06753 0.00025 0.00018 0.00038 0.00056 2.06809 R15 2.06605 0.00002 -0.00005 0.00061 0.00056 2.06661 R16 2.64641 -0.00063 -0.00006 -0.00155 -0.00161 2.64480 R17 2.64581 0.00049 -0.00066 0.00280 0.00214 2.64795 R18 2.63708 0.00028 -0.00039 0.00189 0.00150 2.63858 R19 2.04891 0.00000 -0.00013 -0.00025 -0.00038 2.04853 R20 2.63898 -0.00038 -0.00012 0.00011 0.00000 2.63897 R21 2.05442 0.00001 -0.00012 -0.00038 -0.00049 2.05392 R22 2.63812 0.00019 -0.00029 0.00130 0.00100 2.63912 R23 2.05379 0.00004 -0.00008 -0.00046 -0.00054 2.05325 R24 2.63713 -0.00043 -0.00026 0.00044 0.00019 2.63732 R25 2.05408 0.00005 -0.00009 -0.00033 -0.00043 2.05365 R26 2.05691 0.00010 -0.00001 -0.00060 -0.00061 2.05630 R27 1.85050 -0.00087 -0.00020 -0.00166 -0.00186 1.84864 A1 1.98597 -0.00046 0.00054 -0.00374 -0.00320 1.98276 A2 1.85280 -0.00001 -0.00058 0.00453 0.00395 1.85676 A3 1.90420 0.00033 0.00071 0.00183 0.00254 1.90673 A4 1.87539 0.00016 -0.00059 0.00262 0.00203 1.87742 A5 1.92281 0.00034 -0.00019 0.00578 0.00560 1.92841 A6 1.92089 -0.00038 0.00007 -0.01170 -0.01162 1.90926 A7 1.82980 -0.00012 -0.00089 0.00414 0.00325 1.83305 A8 1.96122 0.00028 0.00035 -0.00093 -0.00058 1.96064 A9 1.88554 0.00009 0.00061 0.00334 0.00396 1.88949 A10 1.94238 -0.00014 -0.00014 -0.00349 -0.00363 1.93875 A11 1.94850 -0.00002 -0.00041 0.00127 0.00084 1.94935 A12 1.89584 -0.00007 0.00045 -0.00385 -0.00340 1.89244 A13 2.03013 -0.00095 -0.00001 -0.00413 -0.00415 2.02598 A14 1.87224 0.00033 -0.00018 0.00631 0.00611 1.87835 A15 1.88173 0.00041 -0.00011 0.01093 0.01081 1.89254 A16 1.89732 -0.00010 -0.00098 0.00221 0.00123 1.89855 A17 1.92445 -0.00003 -0.00014 -0.00097 -0.00111 1.92334 A18 1.98492 0.00032 -0.00047 0.00535 0.00488 1.98980 A19 1.87666 0.00007 0.00029 0.00008 0.00037 1.87703 A20 1.89064 -0.00012 0.00043 -0.00230 -0.00187 1.88877 A21 1.88666 -0.00015 0.00092 -0.00465 -0.00373 1.88293 A22 1.95038 -0.00052 -0.00080 -0.00277 -0.00358 1.94681 A23 1.92731 0.00036 -0.00016 0.00414 0.00398 1.93129 A24 1.91995 -0.00012 0.00069 -0.00291 -0.00223 1.91773 A25 1.89666 0.00002 -0.00035 0.00221 0.00186 1.89852 A26 1.87774 0.00034 0.00035 0.00326 0.00360 1.88134 A27 1.89010 -0.00008 0.00031 -0.00397 -0.00365 1.88644 A28 2.11483 0.00042 0.00017 0.00144 0.00161 2.11644 A29 2.09361 -0.00045 -0.00011 -0.00235 -0.00246 2.09115 A30 2.07470 0.00003 -0.00006 0.00093 0.00087 2.07558 A31 2.10157 -0.00005 0.00001 -0.00062 -0.00061 2.10096 A32 2.07223 0.00012 0.00015 0.00054 0.00069 2.07292 A33 2.10927 -0.00007 -0.00016 0.00009 -0.00007 2.10921 A34 2.10096 0.00004 -0.00001 0.00040 0.00039 2.10135 A35 2.08823 -0.00005 0.00002 -0.00043 -0.00041 2.08782 A36 2.09399 0.00000 -0.00001 0.00003 0.00001 2.09401 A37 2.08624 0.00004 -0.00007 0.00014 0.00007 2.08631 A38 2.09899 -0.00001 0.00023 -0.00094 -0.00071 2.09828 A39 2.09793 -0.00004 -0.00016 0.00080 0.00064 2.09858 A40 2.09506 -0.00008 -0.00002 -0.00018 -0.00020 2.09486 A41 2.09767 0.00000 -0.00009 0.00069 0.00060 2.09827 A42 2.09041 0.00008 0.00011 -0.00049 -0.00039 2.09002 A43 2.10776 0.00001 0.00014 -0.00064 -0.00050 2.10726 A44 2.08894 -0.00007 0.00017 -0.00007 0.00010 2.08904 A45 2.08645 0.00006 -0.00031 0.00071 0.00040 2.08685 A46 1.80848 0.00095 0.00116 0.00389 0.00505 1.81354 D1 -3.14076 -0.00022 0.00009 0.00497 0.00506 -3.13569 D2 -1.02869 -0.00032 -0.00045 0.00285 0.00240 -1.02629 D3 1.06242 -0.00018 0.00073 -0.00029 0.00044 1.06287 D4 1.08355 -0.00015 0.00090 0.00089 0.00180 1.08535 D5 -3.08757 -0.00024 0.00036 -0.00122 -0.00086 -3.08844 D6 -0.99645 -0.00010 0.00154 -0.00436 -0.00283 -0.99928 D7 -0.98589 0.00014 0.00076 0.01124 0.01200 -0.97389 D8 1.12617 0.00005 0.00022 0.00912 0.00934 1.13551 D9 -3.06590 0.00019 0.00140 0.00598 0.00738 -3.05852 D10 1.82489 0.00024 -0.00701 0.04687 0.03986 1.86475 D11 -1.30641 0.00025 -0.00744 0.04451 0.03707 -1.26934 D12 -2.41246 0.00006 -0.00781 0.05203 0.04422 -2.36824 D13 0.73942 0.00007 -0.00824 0.04967 0.04143 0.78085 D14 -0.31981 -0.00012 -0.00818 0.04277 0.03459 -0.28522 D15 2.83207 -0.00010 -0.00862 0.04041 0.03180 2.86386 D16 0.65951 -0.00045 -0.01465 -0.05140 -0.06606 0.59345 D17 2.85143 -0.00058 -0.01360 -0.05088 -0.06447 2.78696 D18 -1.36686 -0.00041 -0.01441 -0.05131 -0.06572 -1.43258 D19 3.11957 -0.00008 0.01249 -0.02777 -0.01528 3.10429 D20 -1.05620 0.00008 0.01221 -0.01154 0.00066 -1.05554 D21 0.99512 -0.00026 0.01270 -0.02730 -0.01459 0.98053 D22 3.10254 -0.00010 0.01241 -0.01106 0.00135 3.10389 D23 -1.12643 -0.00006 0.01251 -0.02079 -0.00828 -1.13471 D24 0.98098 0.00010 0.01222 -0.00455 0.00767 0.98865 D25 3.10681 0.00013 0.00655 -0.01055 -0.00400 3.10281 D26 -1.06298 0.00006 0.00546 -0.00676 -0.00130 -1.06428 D27 1.02227 0.00011 0.00617 -0.01091 -0.00474 1.01753 D28 -1.13027 0.00006 0.00556 -0.00824 -0.00268 -1.13295 D29 0.98313 -0.00001 0.00447 -0.00445 0.00002 0.98314 D30 3.06838 0.00004 0.00519 -0.00861 -0.00342 3.06496 D31 1.02169 -0.00010 0.00526 -0.01158 -0.00631 1.01537 D32 3.13508 -0.00017 0.00417 -0.00779 -0.00362 3.13146 D33 -1.06285 -0.00012 0.00489 -0.01195 -0.00706 -1.06991 D34 2.98715 0.00004 0.00310 -0.00288 0.00023 2.98738 D35 -1.24283 0.00004 0.00279 -0.00203 0.00076 -1.24207 D36 0.87948 0.00005 0.00356 -0.00504 -0.00148 0.87800 D37 0.88481 -0.00008 0.00343 -0.01666 -0.01323 0.87158 D38 2.93801 -0.00007 0.00312 -0.01582 -0.01270 2.92531 D39 -1.22286 -0.00006 0.00389 -0.01882 -0.01494 -1.23780 D40 -3.12469 0.00002 0.00014 -0.00493 -0.00479 -3.12948 D41 0.03248 -0.00001 0.00021 -0.00595 -0.00575 0.02673 D42 0.00673 0.00000 0.00057 -0.00261 -0.00204 0.00469 D43 -3.11929 -0.00002 0.00064 -0.00364 -0.00300 -3.12229 D44 3.11910 -0.00001 -0.00007 0.00528 0.00521 3.12431 D45 -0.03147 0.00000 -0.00022 0.00515 0.00493 -0.02654 D46 -0.01244 0.00000 -0.00050 0.00297 0.00248 -0.00996 D47 3.12017 0.00002 -0.00064 0.00284 0.00220 3.12237 D48 0.00274 -0.00001 -0.00021 0.00034 0.00013 0.00287 D49 -3.13526 -0.00001 -0.00023 0.00101 0.00078 -3.13448 D50 3.12842 0.00002 -0.00027 0.00139 0.00112 3.12954 D51 -0.00957 0.00001 -0.00029 0.00207 0.00177 -0.00780 D52 -0.00662 0.00000 -0.00024 0.00162 0.00139 -0.00524 D53 -3.14067 0.00001 -0.00018 0.00127 0.00109 -3.13958 D54 3.13137 0.00001 -0.00022 0.00094 0.00073 3.13209 D55 -0.00268 0.00002 -0.00016 0.00059 0.00043 -0.00225 D56 0.00095 0.00000 0.00031 -0.00127 -0.00096 0.00000 D57 -3.13051 -0.00001 0.00055 -0.00350 -0.00294 -3.13345 D58 3.13500 -0.00001 0.00026 -0.00093 -0.00067 3.13434 D59 0.00354 -0.00002 0.00050 -0.00315 -0.00265 0.00089 D60 0.00867 -0.00001 0.00006 -0.00105 -0.00100 0.00768 D61 -3.12395 -0.00002 0.00020 -0.00091 -0.00071 -3.12467 D62 3.14018 0.00001 -0.00018 0.00117 0.00098 3.14116 D63 0.00755 0.00000 -0.00004 0.00131 0.00127 0.00882 Item Value Threshold Converged? Maximum Force 0.001432 0.000450 NO RMS Force 0.000302 0.000300 NO Maximum Displacement 0.104034 0.001800 NO RMS Displacement 0.026737 0.001200 NO Predicted change in Energy=-9.246232D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043271 -0.286131 -0.008607 2 6 0 -0.104083 0.002521 1.520345 3 7 0 1.297851 -0.070131 1.979836 4 6 0 1.525833 0.215280 3.395260 5 1 0 2.565371 -0.024102 3.639952 6 1 0 1.377089 1.280164 3.594440 7 1 0 0.870504 -0.352518 4.079388 8 1 0 1.639429 -1.010202 1.781360 9 6 0 -0.714045 1.369920 1.829691 10 1 0 -0.786439 1.542990 2.907568 11 1 0 -0.114663 2.169753 1.383951 12 1 0 -1.723426 1.429663 1.413100 13 1 0 -0.730137 -0.774657 1.994785 14 6 0 -1.397387 -0.250799 -0.686915 15 6 0 -1.764125 0.811044 -1.521652 16 6 0 -3.022630 0.831870 -2.126071 17 6 0 -3.931323 -0.204618 -1.902150 18 6 0 -3.571088 -1.268840 -1.072660 19 6 0 -2.310658 -1.291963 -0.473906 20 1 0 -2.031885 -2.132570 0.158339 21 1 0 -4.266707 -2.085046 -0.896757 22 1 0 -4.909187 -0.186443 -2.375444 23 1 0 -3.292196 1.659192 -2.777378 24 1 0 -1.048989 1.606147 -1.699190 25 1 0 0.358049 -1.312106 -0.116970 26 8 0 0.843775 0.633722 -0.623030 27 1 0 1.533738 0.783167 0.054174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557149 0.000000 3 N 2.408147 1.477102 0.000000 4 C 3.781509 2.493431 1.461800 0.000000 5 H 4.492845 3.408729 2.089189 1.094449 0.000000 6 H 4.177638 2.850985 2.106305 1.093516 1.764992 7 H 4.189403 2.761263 2.161131 1.104482 1.781442 8 H 2.561199 2.033119 1.019707 2.029626 2.298723 9 C 2.563549 1.528898 2.478713 2.966691 3.996863 10 H 3.521656 2.182440 2.794121 2.710583 3.771843 11 H 2.824125 2.171546 2.714288 3.249086 4.133416 12 H 2.790720 2.161135 3.420334 3.995168 5.046393 13 H 2.173482 1.105008 2.146932 2.833850 3.759027 14 C 1.514919 2.570759 3.795854 5.042479 5.871680 15 C 2.540558 3.558538 4.734193 5.945988 6.788532 16 C 3.822324 4.743636 6.028154 7.180097 8.074991 17 C 4.325401 5.138496 6.513997 7.617047 8.541341 18 C 3.813584 4.512223 5.870367 6.938554 7.836723 19 C 2.523736 3.243717 4.531563 5.653396 6.504380 20 H 2.718785 3.182781 4.319566 5.352328 6.140198 21 H 4.675715 5.246690 6.580196 7.567458 8.456152 22 H 5.411930 6.188853 7.583489 8.652854 9.595851 23 H 4.691043 5.601699 6.833021 7.962395 8.850237 24 H 2.729515 3.718853 4.674697 5.875171 6.650394 25 H 1.106990 2.150026 2.611958 4.004046 4.543753 26 O 1.417919 2.427119 2.734320 4.097188 4.644313 27 H 1.906384 2.332707 2.119418 3.389013 3.817558 6 7 8 9 10 6 H 0.000000 7 H 1.776923 0.000000 8 H 2.932893 2.510921 0.000000 9 C 2.737743 3.246340 3.347560 0.000000 10 H 2.285109 2.776973 3.697563 1.094081 0.000000 11 H 2.811220 3.820705 3.653340 1.094384 1.779192 12 H 3.793914 4.124771 4.171013 1.093603 1.767547 13 H 3.349864 2.661921 2.390790 2.150982 2.491552 14 C 5.326497 5.279329 3.986392 3.070341 4.063403 15 C 6.021768 6.298158 5.080453 3.556193 4.594519 16 C 7.230681 7.420714 6.355788 4.611629 5.553717 17 C 7.784364 7.671911 6.726848 5.172686 6.006481 18 C 7.263863 6.863745 5.946580 4.852772 5.612743 19 C 6.063560 5.633368 4.557280 3.865405 4.668466 20 H 5.922385 5.192983 4.168027 4.098482 4.755958 21 H 7.959141 7.358981 6.573434 5.656121 6.304585 22 H 8.792481 8.665868 7.800126 6.140410 6.920853 23 H 7.908599 8.269842 7.226941 5.287307 6.213769 24 H 5.832207 6.396310 5.117333 3.552603 4.614666 25 H 4.640353 4.335071 2.310138 3.483122 4.313845 26 O 4.299927 4.804802 3.019378 2.997438 3.993682 27 H 3.578412 4.234620 2.492091 2.923913 3.755318 11 12 13 14 15 11 H 0.000000 12 H 1.771074 0.000000 13 H 3.069442 2.486766 0.000000 14 C 3.434085 2.709302 2.812678 0.000000 15 C 3.606846 2.999519 3.993608 1.399569 0.000000 16 C 4.750417 3.817201 4.981757 2.425852 1.396278 17 C 5.568033 4.305411 5.075296 2.810651 2.423447 18 C 5.459463 4.107892 4.210040 2.431087 2.791528 19 C 4.500834 3.363463 2.976590 1.401235 2.412283 20 H 4.867016 3.789337 2.628880 2.158263 3.399842 21 H 6.367449 4.914966 4.752416 3.411963 3.878240 22 H 6.532394 5.207104 6.075306 3.897180 3.408130 23 H 5.260612 4.480382 5.938122 3.407111 2.152023 24 H 3.270531 3.189414 4.406284 2.143440 1.084034 25 H 3.820938 3.767088 2.435674 2.129029 3.314291 26 O 2.702956 3.371924 3.363582 2.410242 2.764074 27 H 2.531433 3.588002 3.364211 3.195277 3.655121 16 17 18 19 20 16 C 0.000000 17 C 1.396485 0.000000 18 C 2.413185 1.396563 0.000000 19 C 2.783383 2.418419 1.395609 0.000000 20 H 3.871435 3.401540 2.151868 1.088149 0.000000 21 H 3.401079 2.158543 1.086747 2.152652 2.471824 22 H 2.158296 1.086534 2.158549 3.404463 4.299573 23 H 1.086889 2.155991 3.399590 3.870234 4.958253 24 H 2.162636 3.409973 3.875445 3.390011 4.288881 25 H 4.479075 4.776202 4.043926 2.692547 2.541799 26 O 4.153009 5.014032 4.828346 3.698776 4.065997 27 H 5.051370 5.888108 5.616026 4.400502 4.607173 21 22 23 24 25 21 H 0.000000 22 H 2.490781 0.000000 23 H 4.301828 2.486480 0.000000 24 H 4.962108 4.309505 2.489434 0.000000 25 H 4.753301 5.840513 5.406540 3.605465 0.000000 26 O 5.795140 6.069612 4.774836 2.384593 2.068399 27 H 6.540342 6.953738 5.663457 3.228321 2.408673 26 27 26 O 0.000000 27 H 0.978258 0.000000 Stoichiometry C10H15NO Framework group C1[X(C10H15NO)] Deg. of freedom 75 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 0.516368 0.293381 -0.811320 2 6 0 1.534013 -0.432981 0.116854 3 7 0 2.862522 -0.098101 -0.435188 4 6 0 4.013555 -0.626383 0.294812 5 1 0 4.917770 -0.445882 -0.294791 6 1 0 4.130411 -0.101117 1.246766 7 1 0 3.951581 -1.708003 0.509614 8 1 0 2.897408 -0.450970 -1.391258 9 6 0 1.414753 0.015735 1.573549 10 1 0 2.108053 -0.530338 2.220195 11 1 0 1.617337 1.087291 1.665221 12 1 0 0.400670 -0.170457 1.938150 13 1 0 1.333364 -1.518529 0.068180 14 6 0 -0.928905 0.083279 -0.408798 15 6 0 -1.672980 1.107587 0.187809 16 6 0 -2.999583 0.889165 0.564649 17 6 0 -3.598416 -0.354676 0.353871 18 6 0 -2.862848 -1.380533 -0.243579 19 6 0 -1.538880 -1.159450 -0.625621 20 1 0 -0.977655 -1.959062 -1.104906 21 1 0 -3.320147 -2.350510 -0.419770 22 1 0 -4.631505 -0.520930 0.646516 23 1 0 -3.568151 1.695296 1.020952 24 1 0 -1.204338 2.073502 0.337851 25 1 0 0.648717 -0.141546 -1.820651 26 8 0 0.824529 1.676848 -0.850698 27 1 0 1.800142 1.702440 -0.783520 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1657467 0.4942117 0.4681448 Standard basis: 6-31G(d) (6D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 396 primitive gaussians, 210 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 704.6304171752 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 210 RedAO= T EigKep= 4.64D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "/scratch/webmo-13362/379058/Gau-26602.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999737 -0.022927 0.000538 -0.000758 Ang= -2.63 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. Keep R1 ints in memory in canonical form, NReq=250284922. 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) = -520.056130768 A.U. after 11 cycles NFock= 11 Conv=0.75D-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 0.001035549 0.000357317 0.000116345 2 6 0.000888250 0.000598179 -0.000324266 3 7 -0.001265911 0.000260418 -0.000567397 4 6 0.000267830 0.000220464 0.000599049 5 1 0.000134789 -0.000017174 0.000058999 6 1 0.000290043 -0.000127240 0.000123471 7 1 -0.000005610 -0.000218275 -0.000118814 8 1 0.000234409 -0.000212131 0.000108596 9 6 -0.000836704 0.000137092 -0.000413060 10 1 -0.000059736 0.000198518 -0.000087837 11 1 0.000249841 0.000107005 0.000203513 12 1 0.000076346 -0.000004042 0.000290511 13 1 -0.000018207 -0.000346689 -0.000023787 14 6 -0.000135356 0.000255950 -0.000375534 15 6 -0.000232948 -0.000484752 0.000077745 16 6 -0.000211070 -0.000637505 0.000260569 17 6 0.000644967 0.000523381 0.000037750 18 6 0.000757808 0.000130865 0.000386062 19 6 -0.000660291 0.000388799 -0.000685087 20 1 0.000093036 -0.000243164 0.000119941 21 1 -0.000178576 -0.000129157 -0.000058247 22 1 -0.000234154 -0.000082190 -0.000054098 23 1 -0.000063011 0.000168046 -0.000081761 24 1 0.000097127 0.000084869 0.000019110 25 1 -0.000111717 -0.000663791 0.000186285 26 8 -0.000870325 0.000313768 0.000275418 27 1 0.000113622 -0.000578558 -0.000073478 ------------------------------------------------------------------- Cartesian Forces: Max 0.001265911 RMS 0.000386010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001332753 RMS 0.000242845 Search for a local minimum. Step number 20 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 DE= -3.35D-05 DEPred=-9.25D-05 R= 3.62D-01 Trust test= 3.62D-01 RLast= 1.56D-01 DXMaxT set to 1.70D+00 ITU= 0 1 1 1 1 0 0 0 -1 1 1 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00240 0.00376 0.00452 0.00674 0.01009 Eigenvalues --- 0.01488 0.01874 0.02466 0.02660 0.02825 Eigenvalues --- 0.02845 0.02847 0.02862 0.02866 0.02872 Eigenvalues --- 0.02876 0.04463 0.04977 0.05178 0.05426 Eigenvalues --- 0.05629 0.06000 0.06563 0.07219 0.07700 Eigenvalues --- 0.08251 0.11318 0.14765 0.15388 0.15844 Eigenvalues --- 0.15856 0.15996 0.16001 0.16006 0.16013 Eigenvalues --- 0.16109 0.16162 0.16263 0.17167 0.18154 Eigenvalues --- 0.19533 0.21063 0.21756 0.22004 0.22432 Eigenvalues --- 0.23702 0.25960 0.26934 0.28462 0.30038 Eigenvalues --- 0.31188 0.31791 0.32142 0.32198 0.32232 Eigenvalues --- 0.32302 0.32305 0.32390 0.32800 0.33201 Eigenvalues --- 0.33264 0.33412 0.33793 0.34993 0.37319 Eigenvalues --- 0.38940 0.43973 0.44665 0.50400 0.50625 Eigenvalues --- 0.54538 0.56548 0.56932 0.58760 0.59989 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 RFO step: Lambda=-1.85083591D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.55742 0.37975 0.06283 Iteration 1 RMS(Cart)= 0.01349398 RMS(Int)= 0.00004942 Iteration 2 RMS(Cart)= 0.00008531 RMS(Int)= 0.00000168 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94258 -0.00003 0.00105 -0.00091 0.00013 2.94272 R2 2.86278 0.00027 0.00051 0.00047 0.00098 2.86376 R3 2.09191 0.00056 0.00183 -0.00014 0.00169 2.09360 R4 2.67948 -0.00073 -0.00302 0.00120 -0.00182 2.67766 R5 2.79132 -0.00026 0.00077 -0.00148 -0.00071 2.79061 R6 2.88920 0.00062 0.00014 0.00112 0.00126 2.89045 R7 2.08816 0.00024 0.00035 0.00037 0.00072 2.08888 R8 2.76240 0.00072 0.00330 -0.00076 0.00254 2.76494 R9 1.92697 0.00025 0.00091 -0.00015 0.00075 1.92772 R10 2.06821 0.00014 0.00004 0.00034 0.00038 2.06859 R11 2.06645 -0.00014 -0.00063 0.00033 -0.00029 2.06615 R12 2.08717 0.00004 -0.00060 0.00045 -0.00015 2.08702 R13 2.06751 -0.00005 0.00010 0.00007 0.00016 2.06768 R14 2.06809 0.00013 -0.00018 0.00049 0.00031 2.06839 R15 2.06661 -0.00018 -0.00027 -0.00022 -0.00049 2.06612 R16 2.64480 -0.00038 0.00069 -0.00094 -0.00025 2.64455 R17 2.64795 -0.00011 -0.00121 0.00067 -0.00053 2.64741 R18 2.63858 -0.00014 -0.00082 0.00029 -0.00052 2.63806 R19 2.04853 0.00012 0.00012 0.00028 0.00040 2.04893 R20 2.63897 -0.00064 -0.00004 -0.00090 -0.00094 2.63803 R21 2.05392 0.00019 0.00017 0.00036 0.00053 2.05446 R22 2.63912 -0.00010 -0.00056 0.00023 -0.00033 2.63879 R23 2.05325 0.00023 0.00021 0.00044 0.00065 2.05390 R24 2.63732 -0.00072 -0.00018 -0.00092 -0.00111 2.63621 R25 2.05365 0.00020 0.00015 0.00041 0.00056 2.05422 R26 2.05630 0.00028 0.00027 0.00052 0.00079 2.05709 R27 1.84864 -0.00006 0.00075 -0.00081 -0.00007 1.84857 A1 1.98276 0.00013 0.00163 -0.00088 0.00075 1.98351 A2 1.85676 0.00000 -0.00198 -0.00009 -0.00207 1.85468 A3 1.90673 -0.00009 -0.00084 0.00057 -0.00027 1.90647 A4 1.87742 -0.00013 -0.00113 -0.00027 -0.00140 1.87601 A5 1.92841 -0.00012 -0.00255 0.00132 -0.00124 1.92717 A6 1.90926 0.00022 0.00517 -0.00075 0.00443 1.91369 A7 1.83305 -0.00026 -0.00179 0.00027 -0.00152 1.83154 A8 1.96064 0.00011 0.00039 0.00131 0.00170 1.96233 A9 1.88949 -0.00014 -0.00151 -0.00106 -0.00257 1.88692 A10 1.93875 0.00035 0.00155 0.00067 0.00222 1.94097 A11 1.94935 -0.00007 -0.00053 -0.00085 -0.00139 1.94796 A12 1.89244 -0.00001 0.00168 -0.00035 0.00133 1.89377 A13 2.02598 0.00133 0.00183 0.00112 0.00296 2.02894 A14 1.87835 -0.00022 -0.00277 0.00176 -0.00100 1.87734 A15 1.89254 -0.00068 -0.00483 -0.00017 -0.00499 1.88755 A16 1.89855 -0.00002 -0.00093 0.00026 -0.00066 1.89788 A17 1.92334 0.00039 0.00044 0.00142 0.00186 1.92520 A18 1.98980 -0.00032 -0.00235 -0.00009 -0.00243 1.98736 A19 1.87703 -0.00019 -0.00005 -0.00068 -0.00073 1.87630 A20 1.88877 0.00003 0.00100 -0.00084 0.00016 1.88893 A21 1.88293 0.00012 0.00201 -0.00016 0.00186 1.88479 A22 1.94681 0.00024 0.00127 -0.00125 0.00001 1.94682 A23 1.93129 -0.00007 -0.00183 0.00110 -0.00073 1.93056 A24 1.91773 0.00013 0.00126 0.00047 0.00173 1.91946 A25 1.89852 -0.00020 -0.00096 -0.00143 -0.00239 1.89614 A26 1.88134 -0.00022 -0.00146 0.00025 -0.00121 1.88013 A27 1.88644 0.00011 0.00174 0.00089 0.00263 1.88907 A28 2.11644 0.00015 -0.00065 0.00089 0.00025 2.11668 A29 2.09115 0.00000 0.00105 -0.00066 0.00038 2.09153 A30 2.07558 -0.00014 -0.00041 -0.00024 -0.00064 2.07493 A31 2.10096 0.00004 0.00027 0.00008 0.00036 2.10132 A32 2.07292 -0.00006 -0.00025 0.00007 -0.00018 2.07274 A33 2.10921 0.00002 -0.00003 -0.00013 -0.00016 2.10904 A34 2.10135 -0.00001 -0.00018 0.00001 -0.00017 2.10119 A35 2.08782 0.00001 0.00019 -0.00008 0.00011 2.08792 A36 2.09401 0.00001 -0.00001 0.00008 0.00006 2.09407 A37 2.08631 0.00001 -0.00006 0.00012 0.00006 2.08637 A38 2.09828 0.00010 0.00040 0.00022 0.00063 2.09891 A39 2.09858 -0.00011 -0.00035 -0.00035 -0.00070 2.09788 A40 2.09486 0.00000 0.00008 -0.00018 -0.00010 2.09476 A41 2.09827 -0.00010 -0.00030 -0.00034 -0.00064 2.09763 A42 2.09002 0.00010 0.00021 0.00052 0.00074 2.09076 A43 2.10726 0.00010 0.00027 0.00020 0.00047 2.10774 A44 2.08904 -0.00005 0.00002 -0.00042 -0.00039 2.08864 A45 2.08685 -0.00005 -0.00030 0.00022 -0.00007 2.08678 A46 1.81354 -0.00049 -0.00178 0.00159 -0.00019 1.81335 D1 -3.13569 -0.00016 -0.00221 -0.00195 -0.00416 -3.13985 D2 -1.02629 0.00017 -0.00124 -0.00023 -0.00147 -1.02776 D3 1.06287 0.00014 0.00009 -0.00058 -0.00048 1.06238 D4 1.08535 -0.00007 -0.00044 -0.00106 -0.00150 1.08384 D5 -3.08844 0.00026 0.00052 0.00066 0.00118 -3.08726 D6 -0.99928 0.00023 0.00186 0.00031 0.00217 -0.99711 D7 -0.97389 -0.00028 -0.00501 -0.00043 -0.00544 -0.97933 D8 1.13551 0.00004 -0.00405 0.00129 -0.00276 1.13275 D9 -3.05852 0.00001 -0.00271 0.00095 -0.00177 -3.06029 D10 1.86475 -0.00010 -0.02039 0.00104 -0.01936 1.84540 D11 -1.26934 -0.00010 -0.01933 0.00191 -0.01742 -1.28676 D12 -2.36824 -0.00012 -0.02264 0.00023 -0.02241 -2.39064 D13 0.78085 -0.00011 -0.02157 0.00111 -0.02047 0.76038 D14 -0.28522 0.00000 -0.01852 -0.00008 -0.01860 -0.30382 D15 2.86386 0.00001 -0.01746 0.00080 -0.01666 2.84720 D16 0.59345 0.00033 0.02349 0.00054 0.02403 0.61748 D17 2.78696 0.00036 0.02319 0.00074 0.02393 2.81089 D18 -1.43258 0.00026 0.02343 0.00075 0.02419 -1.40839 D19 3.10429 0.00040 0.01167 0.00574 0.01741 3.12170 D20 -1.05554 0.00025 0.00450 0.00764 0.01213 -1.04341 D21 0.98053 0.00023 0.01145 0.00362 0.01507 0.99560 D22 3.10389 0.00008 0.00428 0.00552 0.00979 3.11368 D23 -1.13471 0.00004 0.00857 0.00420 0.01278 -1.12193 D24 0.98865 -0.00011 0.00140 0.00610 0.00750 0.99615 D25 3.10281 -0.00001 0.00434 -0.00316 0.00118 3.10399 D26 -1.06428 -0.00015 0.00272 -0.00507 -0.00235 -1.06664 D27 1.01753 0.00003 0.00452 -0.00298 0.00155 1.01908 D28 -1.13295 -0.00003 0.00337 -0.00153 0.00184 -1.13111 D29 0.98314 -0.00017 0.00175 -0.00344 -0.00169 0.98145 D30 3.06496 0.00000 0.00355 -0.00135 0.00221 3.06717 D31 1.01537 0.00010 0.00486 -0.00241 0.00245 1.01783 D32 3.13146 -0.00004 0.00324 -0.00432 -0.00108 3.13038 D33 -1.06991 0.00014 0.00504 -0.00222 0.00282 -1.06709 D34 2.98738 -0.00003 0.00112 -0.00107 0.00004 2.98743 D35 -1.24207 -0.00005 0.00076 -0.00092 -0.00016 -1.24223 D36 0.87800 0.00016 0.00205 -0.00012 0.00193 0.87993 D37 0.87158 -0.00014 0.00720 -0.00401 0.00319 0.87477 D38 2.92531 -0.00016 0.00685 -0.00386 0.00299 2.92830 D39 -1.23780 0.00006 0.00814 -0.00307 0.00508 -1.23273 D40 -3.12948 0.00006 0.00217 0.00185 0.00403 -3.12545 D41 0.02673 0.00000 0.00263 0.00059 0.00322 0.02995 D42 0.00469 0.00006 0.00113 0.00098 0.00211 0.00680 D43 -3.12229 0.00000 0.00158 -0.00028 0.00130 -3.12099 D44 3.12431 -0.00006 -0.00233 -0.00166 -0.00399 3.12032 D45 -0.02654 -0.00005 -0.00227 -0.00120 -0.00347 -0.03001 D46 -0.00996 -0.00006 -0.00129 -0.00081 -0.00210 -0.01207 D47 3.12237 -0.00005 -0.00122 -0.00036 -0.00158 3.12079 D48 0.00287 -0.00002 -0.00014 -0.00049 -0.00063 0.00224 D49 -3.13448 -0.00005 -0.00044 -0.00102 -0.00146 -3.13594 D50 3.12954 0.00004 -0.00060 0.00080 0.00020 3.12974 D51 -0.00780 0.00001 -0.00090 0.00026 -0.00064 -0.00844 D52 -0.00524 -0.00002 -0.00071 -0.00019 -0.00090 -0.00614 D53 -3.13958 0.00000 -0.00055 0.00030 -0.00025 -3.13983 D54 3.13209 0.00001 -0.00041 0.00034 -0.00006 3.13203 D55 -0.00225 0.00003 -0.00025 0.00084 0.00059 -0.00166 D56 0.00000 0.00003 0.00055 0.00037 0.00091 0.00091 D57 -3.13345 0.00004 0.00152 0.00035 0.00187 -3.13158 D58 3.13434 0.00001 0.00040 -0.00013 0.00027 3.13460 D59 0.00089 0.00002 0.00137 -0.00015 0.00122 0.00211 D60 0.00768 0.00001 0.00046 0.00014 0.00060 0.00828 D61 -3.12467 0.00001 0.00039 -0.00031 0.00008 -3.12458 D62 3.14116 0.00000 -0.00051 0.00015 -0.00036 3.14081 D63 0.00882 -0.00001 -0.00058 -0.00030 -0.00088 0.00794 Item Value Threshold Converged? Maximum Force 0.001333 0.000450 NO RMS Force 0.000243 0.000300 YES Maximum Displacement 0.048214 0.001800 NO RMS Displacement 0.013501 0.001200 NO Predicted change in Energy=-3.609539D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044509 -0.286870 -0.005204 2 6 0 -0.106352 0.014756 1.521272 3 7 0 1.294476 -0.063942 1.981937 4 6 0 1.525391 0.208706 3.400785 5 1 0 2.565083 -0.035277 3.641134 6 1 0 1.379883 1.271662 3.611483 7 1 0 0.870033 -0.366254 4.078748 8 1 0 1.632499 -1.005014 1.780096 9 6 0 -0.711148 1.387323 1.821009 10 1 0 -0.782540 1.568504 2.897707 11 1 0 -0.106225 2.181347 1.371979 12 1 0 -1.720485 1.449600 1.405362 13 1 0 -0.736032 -0.757994 1.999025 14 6 0 -1.397707 -0.253932 -0.686615 15 6 0 -1.769379 0.812697 -1.512802 16 6 0 -3.028112 0.833531 -2.116105 17 6 0 -3.932020 -0.208161 -1.900228 18 6 0 -3.566490 -1.278166 -1.080853 19 6 0 -2.306051 -1.300980 -0.483473 20 1 0 -2.022911 -2.146426 0.141048 21 1 0 -4.258646 -2.099402 -0.913051 22 1 0 -4.910855 -0.190582 -2.372321 23 1 0 -3.301888 1.665740 -2.759857 24 1 0 -1.057595 1.612446 -1.684132 25 1 0 0.352093 -1.316776 -0.102188 26 8 0 0.843819 0.626118 -0.625765 27 1 0 1.545065 0.762653 0.042468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557220 0.000000 3 N 2.406514 1.476728 0.000000 4 C 3.782981 2.496551 1.463143 0.000000 5 H 4.490996 3.410701 2.090023 1.094649 0.000000 6 H 4.187880 2.856166 2.108684 1.093362 1.764559 7 H 4.185852 2.763906 2.160593 1.104404 1.781642 8 H 2.552525 2.032369 1.020106 2.027615 2.296424 9 C 2.565616 1.529562 2.480846 2.981096 4.008782 10 H 3.523350 2.183102 2.795981 2.725560 3.785680 11 H 2.827107 2.171728 2.715757 3.266426 4.147092 12 H 2.795338 2.162784 3.422461 4.007148 5.056642 13 H 2.171887 1.105390 2.145918 2.830808 3.757153 14 C 1.515438 2.571878 3.795408 5.046323 5.872046 15 C 2.541078 3.550772 4.729578 5.946735 6.787465 16 C 3.822707 4.736833 6.023635 7.180590 8.073689 17 C 4.325512 5.137324 6.512164 7.619570 8.541014 18 C 3.813665 4.518325 5.872310 6.944287 7.838247 19 C 2.524230 3.254050 4.535671 5.660968 6.507099 20 H 2.719084 3.201395 4.327895 5.363113 6.144692 21 H 4.676367 5.257103 6.584924 7.575726 8.459579 22 H 5.412379 6.187527 7.581672 8.655256 9.595593 23 H 4.691622 5.591536 6.826638 7.961098 8.848022 24 H 2.729935 3.705684 4.667181 5.873558 6.648101 25 H 1.107884 2.149133 2.607922 3.996816 4.533433 26 O 1.416958 2.426182 2.734846 4.105104 4.648292 27 H 1.905391 2.339528 2.123110 3.403754 3.824595 6 7 8 9 10 6 H 0.000000 7 H 1.777935 0.000000 8 H 2.932753 2.504629 0.000000 9 C 2.755283 3.266887 3.349273 0.000000 10 H 2.296446 2.805199 3.701953 1.094167 0.000000 11 H 2.837503 3.843170 3.652754 1.094547 1.777871 12 H 3.809319 4.141872 4.172295 1.093345 1.766628 13 H 3.346135 2.656718 2.391419 2.152834 2.494471 14 C 5.340046 5.278631 3.978811 3.074616 4.067809 15 C 6.032147 6.294590 5.071492 3.544623 4.582324 16 C 7.240694 7.416955 6.346804 4.601726 5.542662 17 C 7.796483 7.670258 6.718901 5.173703 6.007991 18 C 7.279165 6.865552 5.940465 4.866068 5.628752 19 C 6.080564 5.636939 4.552309 3.883469 4.689073 20 H 5.941907 5.200348 4.165492 4.126788 4.789405 21 H 7.976746 7.363776 6.569346 5.676009 6.329196 22 H 8.804400 8.664053 7.792391 6.140957 6.921747 23 H 7.916328 8.264408 7.217498 5.270085 6.193917 24 H 5.839604 6.390758 5.107698 3.529408 4.590298 25 H 4.641951 4.318793 2.297744 3.484440 4.314117 26 O 4.319533 4.808111 3.011772 2.997342 3.993494 27 H 3.608912 4.245193 2.480251 2.940054 3.770879 11 12 13 14 15 11 H 0.000000 12 H 1.772683 0.000000 13 H 3.070760 2.488986 0.000000 14 C 3.440395 2.717089 2.811503 0.000000 15 C 3.600173 2.987259 3.983441 1.399437 0.000000 16 C 4.745605 3.806594 4.972009 2.425745 1.396001 17 C 5.572593 4.308826 5.071570 2.810284 2.422657 18 C 5.473395 4.126706 4.215177 2.430658 2.790680 19 C 4.517581 3.387665 2.987070 1.400952 2.411466 20 H 4.890654 3.823788 2.652523 2.158111 3.399399 21 H 6.386608 4.940922 4.763231 3.412038 3.877689 22 H 6.536842 5.209563 6.071225 3.897157 3.407964 23 H 5.248827 4.460561 5.924952 3.407254 2.152071 24 H 3.250933 3.164002 4.391814 2.143381 1.084246 25 H 3.823622 3.771090 2.431326 2.129083 3.320412 26 O 2.704127 3.373315 3.361728 2.408865 2.765945 27 H 2.550892 3.604606 3.368068 3.197642 3.661544 16 17 18 19 20 16 C 0.000000 17 C 1.395985 0.000000 18 C 2.412646 1.396387 0.000000 19 C 2.782624 2.417689 1.395023 0.000000 20 H 3.871087 3.401232 2.151640 1.088565 0.000000 21 H 3.400536 2.158238 1.087044 2.152821 2.472214 22 H 2.158512 1.086876 2.158251 3.403782 4.299136 23 H 1.087172 2.155815 3.399360 3.869760 4.958190 24 H 2.162463 3.409344 3.874808 3.389436 4.288618 25 H 4.483913 4.776568 4.039130 2.685398 2.527475 26 O 4.154033 5.012875 4.825373 3.695353 4.061176 27 H 5.057510 5.891944 5.617364 4.400715 4.604662 21 22 23 24 25 21 H 0.000000 22 H 2.489666 0.000000 23 H 4.301439 2.486945 0.000000 24 H 4.961764 4.309539 2.489352 0.000000 25 H 4.746464 5.841271 5.413889 3.615261 0.000000 26 O 5.791903 6.069080 4.777243 2.389218 2.071416 27 H 6.541210 6.958359 5.671114 3.236840 2.401693 26 27 26 O 0.000000 27 H 0.978224 0.000000 Stoichiometry C10H15NO Framework group C1[X(C10H15NO)] Deg. of freedom 75 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 0.517494 0.275439 -0.815497 2 6 0 1.533966 -0.424952 0.133803 3 7 0 2.861775 -0.106648 -0.428631 4 6 0 4.016324 -0.631827 0.300746 5 1 0 4.916979 -0.463469 -0.298197 6 1 0 4.144418 -0.095830 1.245066 7 1 0 3.948788 -1.710633 0.527295 8 1 0 2.890614 -0.477308 -1.378575 9 6 0 1.413978 0.061780 1.578882 10 1 0 2.107972 -0.466343 2.239685 11 1 0 1.618859 1.135113 1.642244 12 1 0 0.400926 -0.115645 1.949893 13 1 0 1.332337 -1.511572 0.111711 14 6 0 -0.929267 0.074545 -0.411671 15 6 0 -1.669369 1.106319 0.176646 16 6 0 -2.995255 0.895222 0.559113 17 6 0 -3.597732 -0.348485 0.361654 18 6 0 -2.867024 -1.381429 -0.229098 19 6 0 -1.544082 -1.167500 -0.616587 20 1 0 -0.986400 -1.973084 -1.090930 21 1 0 -3.328694 -2.351257 -0.396314 22 1 0 -4.630667 -0.510011 0.658730 23 1 0 -3.560289 1.707110 1.010241 24 1 0 -1.197617 2.072474 0.316582 25 1 0 0.652585 -0.189319 -1.812069 26 8 0 0.822981 1.657129 -0.888838 27 1 0 1.799705 1.684601 -0.842188 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1618266 0.4935871 0.4683751 Standard basis: 6-31G(d) (6D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 396 primitive gaussians, 210 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 704.4741574998 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 210 RedAO= T EigKep= 4.63D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "/scratch/webmo-13362/379058/Gau-26602.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 0.009056 -0.000165 0.000261 Ang= 1.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=250284922. 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) = -520.056165379 A.U. after 11 cycles NFock= 11 Conv=0.54D-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 0.000165667 0.000008977 0.000131816 2 6 0.000342790 0.000126607 -0.000080341 3 7 -0.000335869 0.000094195 0.000004255 4 6 -0.000029455 0.000019876 -0.000098522 5 1 0.000001242 -0.000023512 0.000002549 6 1 0.000040162 -0.000000550 0.000011496 7 1 -0.000018466 -0.000022507 0.000017115 8 1 0.000020846 -0.000012515 0.000000834 9 6 -0.000017792 -0.000048187 -0.000043808 10 1 0.000015056 0.000023439 0.000031171 11 1 0.000044589 -0.000012585 0.000034810 12 1 0.000028293 -0.000037556 0.000032869 13 1 -0.000090079 -0.000083045 0.000034903 14 6 0.000136727 0.000343383 -0.000170714 15 6 0.000148812 -0.000165581 0.000148779 16 6 -0.000230921 -0.000157649 -0.000022090 17 6 0.000102161 0.000278814 -0.000110368 18 6 0.000252997 -0.000114788 0.000205250 19 6 -0.000266455 -0.000075579 -0.000078125 20 1 0.000032709 -0.000019265 0.000008641 21 1 -0.000012088 0.000007692 -0.000020559 22 1 -0.000014025 -0.000024126 0.000011789 23 1 0.000011987 0.000011531 0.000006618 24 1 -0.000001446 0.000024328 0.000001576 25 1 0.000004275 -0.000098297 0.000000516 26 8 -0.000162290 0.000012877 -0.000084832 27 1 -0.000169426 -0.000055979 0.000024374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343383 RMS 0.000113810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000331196 RMS 0.000064644 Search for a local minimum. Step number 21 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 DE= -3.46D-05 DEPred=-3.61D-05 R= 9.59D-01 TightC=F SS= 1.41D+00 RLast= 7.29D-02 DXNew= 2.8673D+00 2.1885D-01 Trust test= 9.59D-01 RLast= 7.29D-02 DXMaxT set to 1.70D+00 ITU= 1 0 1 1 1 1 0 0 0 -1 1 1 1 1 0 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00247 0.00372 0.00469 0.00656 0.00995 Eigenvalues --- 0.01594 0.01864 0.02469 0.02663 0.02820 Eigenvalues --- 0.02843 0.02848 0.02862 0.02865 0.02871 Eigenvalues --- 0.02876 0.04475 0.04940 0.05177 0.05423 Eigenvalues --- 0.05620 0.06046 0.06560 0.07190 0.07700 Eigenvalues --- 0.08236 0.11341 0.14833 0.15420 0.15778 Eigenvalues --- 0.15863 0.15994 0.16001 0.16006 0.16018 Eigenvalues --- 0.16096 0.16160 0.16361 0.17316 0.18095 Eigenvalues --- 0.19431 0.21286 0.21814 0.21988 0.22677 Eigenvalues --- 0.23693 0.25631 0.27547 0.28459 0.30043 Eigenvalues --- 0.31326 0.31718 0.32072 0.32196 0.32231 Eigenvalues --- 0.32276 0.32329 0.32382 0.32716 0.33201 Eigenvalues --- 0.33264 0.33423 0.33800 0.34562 0.36929 Eigenvalues --- 0.39067 0.44044 0.44994 0.50404 0.50665 Eigenvalues --- 0.53675 0.56525 0.56711 0.57911 0.59996 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 RFO step: Lambda=-1.09032990D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.94088 0.01981 0.02222 0.01709 Iteration 1 RMS(Cart)= 0.00213885 RMS(Int)= 0.00000162 Iteration 2 RMS(Cart)= 0.00000224 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94272 -0.00005 0.00008 -0.00044 -0.00036 2.94236 R2 2.86376 -0.00013 0.00001 -0.00029 -0.00028 2.86348 R3 2.09360 0.00009 0.00009 0.00024 0.00033 2.09393 R4 2.67766 -0.00021 -0.00020 -0.00024 -0.00044 2.67722 R5 2.79061 -0.00033 0.00007 -0.00105 -0.00098 2.78963 R6 2.89045 -0.00008 -0.00014 -0.00012 -0.00026 2.89019 R7 2.08888 0.00012 0.00000 0.00042 0.00042 2.08931 R8 2.76494 -0.00007 0.00019 -0.00031 -0.00013 2.76481 R9 1.92772 0.00002 0.00004 0.00001 0.00005 1.92777 R10 2.06859 0.00001 -0.00002 0.00005 0.00003 2.06862 R11 2.06615 0.00000 -0.00005 0.00005 0.00000 2.06615 R12 2.08702 0.00003 -0.00006 0.00018 0.00012 2.08714 R13 2.06768 0.00003 0.00001 0.00008 0.00009 2.06777 R14 2.06839 0.00000 -0.00002 0.00005 0.00003 2.06842 R15 2.06612 -0.00004 0.00000 -0.00013 -0.00013 2.06599 R16 2.64455 -0.00019 0.00007 -0.00043 -0.00036 2.64419 R17 2.64741 0.00009 -0.00012 0.00034 0.00021 2.64763 R18 2.63806 0.00010 -0.00007 0.00027 0.00020 2.63826 R19 2.04893 0.00002 -0.00002 0.00008 0.00006 2.04899 R20 2.63803 -0.00019 0.00004 -0.00041 -0.00037 2.63766 R21 2.05446 0.00000 -0.00002 0.00005 0.00003 2.05449 R22 2.63879 0.00014 -0.00005 0.00032 0.00026 2.63905 R23 2.05390 0.00001 -0.00003 0.00008 0.00005 2.05395 R24 2.63621 -0.00023 0.00003 -0.00047 -0.00044 2.63577 R25 2.05422 0.00000 -0.00003 0.00005 0.00003 2.05424 R26 2.05709 0.00003 -0.00002 0.00014 0.00012 2.05721 R27 1.84857 -0.00011 0.00006 -0.00028 -0.00022 1.84836 A1 1.98351 0.00004 0.00014 -0.00048 -0.00034 1.98317 A2 1.85468 -0.00003 -0.00009 0.00023 0.00013 1.85482 A3 1.90647 0.00007 -0.00001 0.00018 0.00017 1.90663 A4 1.87601 0.00002 -0.00006 0.00025 0.00019 1.87621 A5 1.92717 -0.00016 -0.00017 -0.00068 -0.00085 1.92632 A6 1.91369 0.00006 0.00020 0.00058 0.00079 1.91447 A7 1.83154 0.00003 -0.00013 0.00042 0.00029 1.83182 A8 1.96233 0.00006 -0.00004 0.00037 0.00033 1.96266 A9 1.88692 -0.00004 0.00006 -0.00047 -0.00041 1.88651 A10 1.94097 -0.00007 0.00000 -0.00035 -0.00036 1.94061 A11 1.94796 0.00001 0.00001 0.00024 0.00025 1.94821 A12 1.89377 0.00001 0.00010 -0.00019 -0.00008 1.89369 A13 2.02894 0.00003 -0.00001 0.00002 0.00001 2.02895 A14 1.87734 -0.00001 -0.00020 0.00008 -0.00012 1.87722 A15 1.88755 -0.00002 -0.00014 -0.00025 -0.00039 1.88716 A16 1.89788 -0.00002 -0.00011 -0.00004 -0.00015 1.89773 A17 1.92520 0.00004 -0.00008 0.00043 0.00035 1.92555 A18 1.98736 -0.00001 -0.00010 -0.00001 -0.00011 1.98725 A19 1.87630 -0.00001 0.00006 -0.00020 -0.00014 1.87617 A20 1.88893 -0.00001 0.00011 -0.00023 -0.00012 1.88880 A21 1.88479 0.00000 0.00014 0.00003 0.00016 1.88495 A22 1.94682 0.00002 0.00005 -0.00001 0.00004 1.94686 A23 1.93056 -0.00004 -0.00013 -0.00003 -0.00016 1.93040 A24 1.91946 -0.00002 0.00006 -0.00015 -0.00009 1.91936 A25 1.89614 -0.00001 0.00003 -0.00044 -0.00041 1.89572 A26 1.88013 0.00001 -0.00003 0.00007 0.00003 1.88016 A27 1.88907 0.00005 0.00002 0.00059 0.00061 1.88968 A28 2.11668 0.00005 -0.00006 0.00027 0.00021 2.11690 A29 2.09153 -0.00008 0.00006 -0.00033 -0.00027 2.09126 A30 2.07493 0.00003 0.00000 0.00005 0.00005 2.07498 A31 2.10132 -0.00001 0.00000 -0.00004 -0.00004 2.10128 A32 2.07274 0.00002 0.00000 0.00008 0.00008 2.07282 A33 2.10904 0.00000 0.00000 -0.00004 -0.00005 2.10900 A34 2.10119 -0.00001 -0.00001 -0.00001 -0.00002 2.10117 A35 2.08792 -0.00001 0.00001 -0.00012 -0.00011 2.08781 A36 2.09407 0.00002 -0.00001 0.00013 0.00013 2.09420 A37 2.08637 0.00001 -0.00001 0.00005 0.00003 2.08641 A38 2.09891 0.00003 0.00002 0.00018 0.00020 2.09910 A39 2.09788 -0.00003 0.00000 -0.00023 -0.00023 2.09765 A40 2.09476 0.00000 0.00001 -0.00003 -0.00002 2.09474 A41 2.09763 -0.00002 0.00001 -0.00020 -0.00019 2.09744 A42 2.09076 0.00003 -0.00002 0.00023 0.00021 2.09097 A43 2.10774 -0.00001 0.00001 -0.00002 -0.00001 2.10772 A44 2.08864 -0.00002 0.00004 -0.00018 -0.00015 2.08849 A45 2.08678 0.00003 -0.00004 0.00021 0.00016 2.08694 A46 1.81335 -0.00024 -0.00006 -0.00095 -0.00101 1.81233 D1 -3.13985 0.00004 0.00006 -0.00152 -0.00147 -3.14131 D2 -1.02776 0.00001 -0.00006 -0.00147 -0.00153 -1.02929 D3 1.06238 0.00003 0.00009 -0.00179 -0.00170 1.06068 D4 1.08384 0.00001 0.00011 -0.00171 -0.00160 1.08224 D5 -3.08726 -0.00002 0.00000 -0.00167 -0.00166 -3.08892 D6 -0.99711 0.00001 0.00015 -0.00199 -0.00184 -0.99895 D7 -0.97933 -0.00008 -0.00007 -0.00262 -0.00269 -0.98202 D8 1.13275 -0.00011 -0.00018 -0.00257 -0.00275 1.13000 D9 -3.06029 -0.00009 -0.00004 -0.00289 -0.00292 -3.06321 D10 1.84540 0.00000 -0.00117 -0.00042 -0.00159 1.84381 D11 -1.28676 0.00000 -0.00122 0.00019 -0.00104 -1.28779 D12 -2.39064 0.00000 -0.00125 -0.00025 -0.00150 -2.39214 D13 0.76038 0.00000 -0.00130 0.00036 -0.00094 0.75944 D14 -0.30382 0.00000 -0.00113 0.00022 -0.00092 -0.30474 D15 2.84720 0.00000 -0.00119 0.00083 -0.00036 2.84685 D16 0.61748 -0.00002 -0.00039 0.00084 0.00046 0.61793 D17 2.81089 -0.00002 -0.00033 -0.00012 -0.00045 2.81044 D18 -1.40839 -0.00005 -0.00039 0.00014 -0.00024 -1.40863 D19 3.12170 0.00004 0.00091 -0.00025 0.00065 3.12235 D20 -1.04341 0.00002 0.00056 -0.00050 0.00006 -1.04335 D21 0.99560 -0.00002 0.00104 -0.00076 0.00028 0.99588 D22 3.11368 -0.00003 0.00069 -0.00101 -0.00032 3.11337 D23 -1.12193 0.00001 0.00091 -0.00045 0.00046 -1.12148 D24 0.99615 0.00000 0.00056 -0.00070 -0.00014 0.99601 D25 3.10399 0.00000 0.00079 -0.00089 -0.00011 3.10388 D26 -1.06664 -0.00003 0.00077 -0.00149 -0.00072 -1.06735 D27 1.01908 -0.00001 0.00075 -0.00087 -0.00011 1.01896 D28 -1.13111 0.00003 0.00059 -0.00036 0.00023 -1.13087 D29 0.98145 0.00000 0.00058 -0.00095 -0.00038 0.98108 D30 3.06717 0.00003 0.00056 -0.00033 0.00023 3.06740 D31 1.01783 0.00001 0.00067 -0.00041 0.00026 1.01808 D32 3.13038 -0.00002 0.00065 -0.00100 -0.00035 3.13003 D33 -1.06709 0.00000 0.00063 -0.00038 0.00025 -1.06684 D34 2.98743 -0.00003 0.00032 -0.00233 -0.00201 2.98542 D35 -1.24223 -0.00004 0.00028 -0.00234 -0.00206 -1.24429 D36 0.87993 -0.00001 0.00032 -0.00199 -0.00167 0.87826 D37 0.87477 -0.00002 0.00070 -0.00225 -0.00156 0.87321 D38 2.92830 -0.00002 0.00066 -0.00227 -0.00161 2.92669 D39 -1.23273 0.00000 0.00070 -0.00192 -0.00122 -1.23394 D40 -3.12545 0.00001 -0.00003 0.00075 0.00072 -3.12473 D41 0.02995 0.00000 0.00006 0.00039 0.00045 0.03040 D42 0.00680 0.00001 0.00002 0.00015 0.00017 0.00696 D43 -3.12099 0.00000 0.00011 -0.00021 -0.00010 -3.12109 D44 3.12032 -0.00001 0.00002 -0.00083 -0.00080 3.11952 D45 -0.03001 -0.00001 -0.00001 -0.00072 -0.00073 -0.03074 D46 -0.01207 -0.00001 -0.00003 -0.00023 -0.00026 -0.01233 D47 3.12079 -0.00001 -0.00006 -0.00012 -0.00018 3.12060 D48 0.00224 0.00000 0.00001 0.00005 0.00006 0.00230 D49 -3.13594 0.00000 0.00003 -0.00022 -0.00019 -3.13612 D50 3.12974 0.00001 -0.00008 0.00042 0.00034 3.13008 D51 -0.00844 0.00000 -0.00006 0.00015 0.00009 -0.00835 D52 -0.00614 -0.00001 -0.00003 -0.00018 -0.00021 -0.00634 D53 -3.13983 0.00000 -0.00005 -0.00008 -0.00013 -3.13995 D54 3.13203 0.00000 -0.00005 0.00010 0.00005 3.13208 D55 -0.00166 0.00000 -0.00007 0.00020 0.00013 -0.00153 D56 0.00091 0.00000 0.00002 0.00010 0.00011 0.00102 D57 -3.13158 0.00001 0.00006 0.00017 0.00024 -3.13134 D58 3.13460 0.00000 0.00004 0.00000 0.00004 3.13464 D59 0.00211 0.00000 0.00009 0.00008 0.00016 0.00227 D60 0.00828 0.00000 0.00001 0.00011 0.00012 0.00840 D61 -3.12458 0.00000 0.00004 0.00000 0.00005 -3.12454 D62 3.14081 0.00000 -0.00004 0.00003 -0.00001 3.14080 D63 0.00794 0.00000 0.00000 -0.00008 -0.00008 0.00786 Item Value Threshold Converged? Maximum Force 0.000331 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.008172 0.001800 NO RMS Displacement 0.002139 0.001200 NO Predicted change in Energy=-1.359206D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043910 -0.286587 -0.005730 2 6 0 -0.106250 0.015718 1.520399 3 7 0 1.293586 -0.064481 1.982152 4 6 0 1.523501 0.207673 3.401188 5 1 0 2.562197 -0.039426 3.642736 6 1 0 1.381037 1.271035 3.611906 7 1 0 0.865708 -0.365569 4.078353 8 1 0 1.630535 -1.006100 1.780921 9 6 0 -0.709246 1.389024 1.819671 10 1 0 -0.781011 1.570429 2.896355 11 1 0 -0.102509 2.182098 1.371374 12 1 0 -1.718188 1.452581 1.403438 13 1 0 -0.737606 -0.756227 1.997759 14 6 0 -1.396996 -0.254054 -0.687048 15 6 0 -1.769725 0.812819 -1.512123 16 6 0 -3.028965 0.833362 -2.114623 17 6 0 -3.932028 -0.208821 -1.898831 18 6 0 -3.565270 -1.279392 -1.080507 19 6 0 -2.304593 -1.301953 -0.484168 20 1 0 -2.020317 -2.147730 0.139495 21 1 0 -4.256951 -2.101125 -0.913086 22 1 0 -4.911305 -0.191611 -2.370083 23 1 0 -3.303600 1.666017 -2.757460 24 1 0 -1.058613 1.613264 -1.683197 25 1 0 0.353054 -1.316582 -0.102273 26 8 0 0.843047 0.627010 -0.626818 27 1 0 1.543816 0.763932 0.041664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557031 0.000000 3 N 2.406222 1.476208 0.000000 4 C 3.782613 2.496058 1.463076 0.000000 5 H 4.490455 3.409981 2.089866 1.094666 0.000000 6 H 4.188550 2.856965 2.108874 1.093360 1.764482 7 H 4.184899 2.762827 2.160508 1.104468 1.781630 8 H 2.552174 2.031849 1.020134 2.027305 2.295388 9 C 2.565626 1.529424 2.480003 2.980260 4.008289 10 H 3.523340 2.183044 2.795112 2.724470 3.784938 11 H 2.827412 2.171503 2.714636 3.265334 4.146675 12 H 2.795294 2.162544 3.421574 4.006164 5.055911 13 H 2.171576 1.105614 2.145810 2.830428 3.756122 14 C 1.515287 2.571308 3.794707 5.045411 5.870972 15 C 2.540935 3.549465 4.729005 5.945768 6.787079 16 C 3.822600 4.735418 6.022801 7.179178 8.072796 17 C 4.325198 5.135964 6.510753 7.617511 8.538889 18 C 3.813238 4.517393 5.870636 6.942085 7.835330 19 C 2.523996 3.253807 4.534420 5.659441 6.504687 20 H 2.718663 3.201727 4.326346 5.361456 6.141423 21 H 4.676062 5.256538 6.583220 7.573449 8.456175 22 H 5.412090 6.186064 7.580158 8.652961 9.593247 23 H 4.691509 5.589866 6.825882 7.959687 8.847520 24 H 2.730009 3.704345 4.667167 5.873156 6.648850 25 H 1.108057 2.149197 2.607141 3.995940 4.531725 26 O 1.416723 2.425981 2.736397 4.106543 4.650667 27 H 1.904392 2.338632 2.124705 3.405324 3.827558 6 7 8 9 10 6 H 0.000000 7 H 1.778091 0.000000 8 H 2.932592 2.504682 0.000000 9 C 2.755960 3.265076 3.348537 0.000000 10 H 2.296977 2.803015 3.701114 1.094215 0.000000 11 H 2.837416 3.841326 3.651818 1.094562 1.777658 12 H 3.809920 4.139729 4.171517 1.093276 1.766632 13 H 3.347225 2.655580 2.391140 2.152817 2.494532 14 C 5.340822 5.276487 3.977737 3.075118 4.068041 15 C 6.032656 6.291862 5.070934 3.543653 4.581070 16 C 7.241050 7.413425 6.345851 4.600926 5.541341 17 C 7.796593 7.666132 6.717019 5.173653 6.007366 18 C 7.279380 6.861667 5.937917 4.867068 5.629299 19 C 6.081280 5.634202 4.550098 3.885121 4.690396 20 H 5.942626 5.198062 4.162490 4.129229 4.791750 21 H 7.977088 7.359909 6.566525 5.677615 6.330427 22 H 8.804380 8.659473 7.790373 6.140826 6.920945 23 H 7.916480 8.260678 7.216842 5.268541 6.191786 24 H 5.840131 6.388603 5.108102 3.527382 4.588157 25 H 4.641943 4.317971 2.296689 3.484632 4.314245 26 O 4.320993 4.808780 3.014033 2.995929 3.992537 27 H 3.609747 4.246228 2.483052 2.937403 3.768888 11 12 13 14 15 11 H 0.000000 12 H 1.773032 0.000000 13 H 3.070743 2.488692 0.000000 14 C 3.442040 2.717702 2.809833 0.000000 15 C 3.601262 2.985372 3.980759 1.399247 0.000000 16 C 4.747147 3.805039 4.968783 2.425648 1.396107 17 C 5.574581 4.308866 5.068274 2.810134 2.422570 18 C 5.475797 4.128604 4.212494 2.430543 2.790631 19 C 4.520047 3.390337 2.985503 1.401065 2.411438 20 H 4.893151 3.827672 2.652315 2.158173 3.399337 21 H 6.389378 4.943726 4.761046 3.412053 3.877655 22 H 6.538923 5.209494 6.067668 3.897034 3.408006 23 H 5.249818 4.457820 5.921460 3.407113 2.152112 24 H 3.250863 3.160407 4.389415 2.143291 1.084278 25 H 3.823603 3.771667 2.431804 2.129226 3.320876 26 O 2.702804 3.370969 3.361579 2.407840 2.764935 27 H 2.547491 3.601297 3.367800 3.196200 3.660082 16 17 18 19 20 16 C 0.000000 17 C 1.395792 0.000000 18 C 2.412623 1.396527 0.000000 19 C 2.782565 2.417592 1.394789 0.000000 20 H 3.871089 3.401291 2.151580 1.088627 0.000000 21 H 3.400420 2.158259 1.087059 2.152754 2.472374 22 H 2.158480 1.086903 2.158260 3.403599 4.299093 23 H 1.087188 2.155732 3.399423 3.869717 4.958208 24 H 2.162559 3.409253 3.874794 3.389488 4.288608 25 H 4.484403 4.776681 4.038760 2.684985 2.526291 26 O 4.153146 5.011784 4.824258 3.694440 4.060206 27 H 5.056157 5.890386 5.615799 4.399390 4.603302 21 22 23 24 25 21 H 0.000000 22 H 2.489430 0.000000 23 H 4.301389 2.487078 0.000000 24 H 4.961766 4.309597 2.489336 0.000000 25 H 4.746058 5.841404 5.414521 3.616093 0.000000 26 O 5.790911 6.068087 4.776385 2.388502 2.071906 27 H 6.539801 6.956880 5.669771 3.235607 2.401494 26 27 26 O 0.000000 27 H 0.978107 0.000000 Stoichiometry C10H15NO Framework group C1[X(C10H15NO)] Deg. of freedom 75 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 0.517520 0.274199 -0.816496 2 6 0 1.533526 -0.423526 0.134954 3 7 0 2.861172 -0.108735 -0.428476 4 6 0 4.015135 -0.633118 0.302265 5 1 0 4.915548 -0.469507 -0.298385 6 1 0 4.145633 -0.093219 1.244027 7 1 0 3.945402 -1.710847 0.533539 8 1 0 2.889468 -0.482884 -1.377100 9 6 0 1.414788 0.068263 1.578277 10 1 0 2.108570 -0.458315 2.240612 11 1 0 1.621469 1.141488 1.637759 12 1 0 0.401771 -0.106834 1.950287 13 1 0 1.330422 -1.510172 0.116755 14 6 0 -0.929095 0.074067 -0.412333 15 6 0 -1.669073 1.106334 0.174822 16 6 0 -2.994776 0.895332 0.558363 17 6 0 -3.596821 -0.348718 0.363127 18 6 0 -2.866097 -1.382340 -0.226751 19 6 0 -1.543700 -1.168527 -0.615319 20 1 0 -0.985893 -1.974493 -1.089008 21 1 0 -3.327789 -2.352447 -0.392367 22 1 0 -4.629513 -0.510415 0.661053 23 1 0 -3.559687 1.707716 1.008790 24 1 0 -1.197515 2.072823 0.313353 25 1 0 0.653030 -0.193105 -1.812013 26 8 0 0.821760 1.655791 -0.892282 27 1 0 1.798347 1.683231 -0.845171 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1609511 0.4937730 0.4685555 Standard basis: 6-31G(d) (6D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 396 primitive gaussians, 210 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 704.5407966995 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 210 RedAO= T EigKep= 4.63D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "/scratch/webmo-13362/379058/Gau-26602.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001111 -0.000044 -0.000016 Ang= 0.13 deg. Keep R1 ints in memory in canonical form, NReq=250284922. 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) = -520.056166197 A.U. after 8 cycles NFock= 8 Conv=0.29D-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 -0.000065234 0.000003986 0.000010863 2 6 0.000103550 -0.000020117 0.000018896 3 7 -0.000110313 -0.000014218 0.000017398 4 6 0.000021498 -0.000006242 -0.000017807 5 1 -0.000006640 -0.000015056 0.000008240 6 1 0.000010578 0.000003322 0.000001637 7 1 -0.000003807 0.000009604 -0.000003472 8 1 0.000043864 0.000024778 -0.000025519 9 6 -0.000027161 0.000001377 -0.000002139 10 1 0.000004531 -0.000012886 0.000005578 11 1 -0.000010147 -0.000003018 0.000004569 12 1 0.000000867 0.000017329 0.000001375 13 1 -0.000017425 -0.000006512 0.000014931 14 6 0.000019245 0.000128578 -0.000080113 15 6 0.000096318 -0.000069479 0.000076584 16 6 -0.000133028 -0.000056385 -0.000021998 17 6 0.000022363 0.000133554 -0.000071511 18 6 0.000100667 -0.000079895 0.000093500 19 6 -0.000128392 -0.000067688 -0.000015959 20 1 0.000013701 0.000011990 -0.000011452 21 1 -0.000000747 0.000010891 -0.000011152 22 1 0.000005595 -0.000009472 0.000011373 23 1 0.000009723 -0.000001939 0.000007218 24 1 -0.000019039 0.000002287 -0.000001190 25 1 0.000009624 0.000014542 -0.000006899 26 8 0.000037083 -0.000027732 0.000006216 27 1 0.000022726 0.000028402 -0.000009167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133554 RMS 0.000046508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082751 RMS 0.000021215 Search for a local minimum. Step number 22 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 DE= -8.18D-07 DEPred=-1.36D-06 R= 6.02D-01 TightC=F SS= 1.41D+00 RLast= 8.74D-03 DXNew= 2.8673D+00 2.6220D-02 Trust test= 6.02D-01 RLast= 8.74D-03 DXMaxT set to 1.70D+00 ITU= 1 1 0 1 1 1 1 0 0 0 -1 1 1 1 1 0 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00246 0.00395 0.00468 0.00612 0.00909 Eigenvalues --- 0.01584 0.01869 0.02523 0.02641 0.02824 Eigenvalues --- 0.02839 0.02848 0.02861 0.02865 0.02870 Eigenvalues --- 0.02877 0.04440 0.04953 0.05225 0.05415 Eigenvalues --- 0.05618 0.06561 0.06663 0.07193 0.07698 Eigenvalues --- 0.08235 0.11331 0.14767 0.15281 0.15609 Eigenvalues --- 0.15863 0.15992 0.16002 0.16009 0.16019 Eigenvalues --- 0.16131 0.16196 0.16379 0.17505 0.18488 Eigenvalues --- 0.19073 0.21464 0.21941 0.22086 0.22687 Eigenvalues --- 0.23740 0.25524 0.27887 0.28481 0.30042 Eigenvalues --- 0.31193 0.31770 0.31971 0.32196 0.32257 Eigenvalues --- 0.32294 0.32349 0.32396 0.32661 0.33201 Eigenvalues --- 0.33265 0.33438 0.33791 0.34478 0.36495 Eigenvalues --- 0.38368 0.44117 0.45907 0.50247 0.50589 Eigenvalues --- 0.51117 0.56351 0.56590 0.58252 0.60348 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.35089355D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08688 0.04580 -0.06297 -0.06197 -0.00774 Iteration 1 RMS(Cart)= 0.00115681 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94236 0.00002 -0.00018 0.00012 -0.00005 2.94231 R2 2.86348 0.00002 0.00003 -0.00003 0.00000 2.86347 R3 2.09393 -0.00001 -0.00003 0.00002 -0.00001 2.09392 R4 2.67722 0.00004 0.00019 -0.00006 0.00013 2.67735 R5 2.78963 -0.00005 -0.00031 -0.00011 -0.00042 2.78921 R6 2.89019 0.00002 0.00011 -0.00004 0.00006 2.89025 R7 2.08931 0.00002 0.00008 0.00005 0.00013 2.08944 R8 2.76481 -0.00001 -0.00019 0.00000 -0.00018 2.76463 R9 1.92777 0.00000 -0.00004 0.00000 -0.00004 1.92773 R10 2.06862 0.00000 0.00005 -0.00004 0.00001 2.06863 R11 2.06615 0.00000 0.00006 -0.00001 0.00005 2.06620 R12 2.08714 0.00000 0.00008 -0.00005 0.00003 2.08717 R13 2.06777 0.00000 0.00002 0.00001 0.00003 2.06780 R14 2.06842 -0.00001 0.00007 -0.00008 -0.00001 2.06841 R15 2.06599 0.00000 -0.00003 0.00001 -0.00003 2.06597 R16 2.64419 -0.00008 -0.00017 -0.00011 -0.00028 2.64391 R17 2.64763 0.00007 0.00013 0.00010 0.00023 2.64786 R18 2.63826 0.00007 0.00007 0.00014 0.00021 2.63847 R19 2.04899 -0.00001 0.00004 -0.00006 -0.00002 2.04897 R20 2.63766 -0.00008 -0.00015 -0.00011 -0.00026 2.63741 R21 2.05449 -0.00001 0.00004 -0.00006 -0.00002 2.05447 R22 2.63905 0.00008 0.00006 0.00017 0.00023 2.63928 R23 2.05395 -0.00001 0.00006 -0.00008 -0.00002 2.05393 R24 2.63577 -0.00008 -0.00016 -0.00011 -0.00027 2.63550 R25 2.05424 -0.00001 0.00005 -0.00008 -0.00002 2.05422 R26 2.05721 -0.00001 0.00007 -0.00009 -0.00002 2.05719 R27 1.84836 0.00001 -0.00015 0.00010 -0.00004 1.84831 A1 1.98317 0.00001 -0.00018 0.00027 0.00009 1.98326 A2 1.85482 -0.00001 0.00004 -0.00003 0.00001 1.85483 A3 1.90663 0.00001 0.00012 0.00005 0.00017 1.90680 A4 1.87621 -0.00001 0.00000 -0.00007 -0.00007 1.87614 A5 1.92632 0.00001 0.00016 -0.00015 0.00001 1.92633 A6 1.91447 -0.00002 -0.00016 -0.00007 -0.00023 1.91424 A7 1.83182 -0.00001 0.00009 0.00008 0.00018 1.83200 A8 1.96266 0.00002 0.00020 0.00001 0.00021 1.96287 A9 1.88651 0.00000 -0.00013 0.00007 -0.00006 1.88645 A10 1.94061 0.00000 0.00002 -0.00012 -0.00010 1.94051 A11 1.94821 0.00001 -0.00008 0.00013 0.00005 1.94826 A12 1.89369 -0.00001 -0.00009 -0.00015 -0.00024 1.89344 A13 2.02895 0.00002 0.00010 0.00011 0.00021 2.02916 A14 1.87722 0.00001 0.00029 0.00008 0.00037 1.87759 A15 1.88716 0.00000 0.00006 0.00025 0.00031 1.88747 A16 1.89773 0.00001 0.00003 0.00008 0.00011 1.89784 A17 1.92555 0.00000 0.00021 -0.00010 0.00011 1.92566 A18 1.98725 0.00000 0.00003 -0.00005 -0.00002 1.98724 A19 1.87617 0.00000 -0.00010 0.00006 -0.00003 1.87613 A20 1.88880 -0.00001 -0.00014 0.00002 -0.00012 1.88868 A21 1.88495 0.00000 -0.00004 -0.00002 -0.00006 1.88489 A22 1.94686 -0.00002 -0.00021 -0.00004 -0.00025 1.94661 A23 1.93040 0.00000 0.00017 -0.00015 0.00002 1.93042 A24 1.91936 0.00003 0.00003 0.00018 0.00022 1.91958 A25 1.89572 0.00001 -0.00021 0.00011 -0.00010 1.89562 A26 1.88016 0.00000 0.00008 0.00004 0.00011 1.88028 A27 1.88968 -0.00001 0.00013 -0.00013 0.00000 1.88968 A28 2.11690 0.00004 0.00016 0.00006 0.00022 2.11712 A29 2.09126 -0.00004 -0.00014 -0.00010 -0.00024 2.09102 A30 2.07498 0.00000 -0.00002 0.00003 0.00002 2.07500 A31 2.10128 0.00000 0.00000 -0.00001 -0.00001 2.10127 A32 2.07282 0.00001 0.00002 0.00006 0.00009 2.07291 A33 2.10900 -0.00001 -0.00002 -0.00005 -0.00007 2.10892 A34 2.10117 0.00000 0.00000 0.00000 0.00001 2.10118 A35 2.08781 -0.00001 -0.00003 -0.00008 -0.00011 2.08771 A36 2.09420 0.00001 0.00002 0.00008 0.00010 2.09430 A37 2.08641 0.00000 0.00002 -0.00002 0.00000 2.08641 A38 2.09910 0.00001 0.00004 0.00007 0.00011 2.09921 A39 2.09765 -0.00001 -0.00006 -0.00005 -0.00011 2.09754 A40 2.09474 0.00000 -0.00003 0.00002 -0.00001 2.09473 A41 2.09744 -0.00001 -0.00006 -0.00007 -0.00012 2.09731 A42 2.09097 0.00001 0.00008 0.00005 0.00013 2.09110 A43 2.10772 0.00000 0.00002 -0.00003 -0.00001 2.10771 A44 2.08849 -0.00002 -0.00007 -0.00005 -0.00012 2.08838 A45 2.08694 0.00001 0.00005 0.00008 0.00012 2.08706 A46 1.81233 0.00006 0.00018 0.00004 0.00022 1.81256 D1 -3.14131 -0.00001 -0.00033 0.00038 0.00005 -3.14126 D2 -1.02929 -0.00001 -0.00014 0.00029 0.00015 -1.02914 D3 1.06068 -0.00001 -0.00022 0.00015 -0.00007 1.06061 D4 1.08224 0.00000 -0.00026 0.00033 0.00008 1.08232 D5 -3.08892 0.00000 -0.00007 0.00025 0.00018 -3.08874 D6 -0.99895 0.00000 -0.00014 0.00011 -0.00004 -0.99899 D7 -0.98202 0.00002 -0.00016 0.00041 0.00025 -0.98176 D8 1.13000 0.00002 0.00004 0.00032 0.00036 1.13036 D9 -3.06321 0.00002 -0.00004 0.00018 0.00014 -3.06307 D10 1.84381 0.00001 0.00041 0.00076 0.00117 1.84498 D11 -1.28779 0.00001 0.00054 0.00055 0.00109 -1.28670 D12 -2.39214 0.00001 0.00036 0.00083 0.00119 -2.39095 D13 0.75944 0.00000 0.00049 0.00062 0.00111 0.76055 D14 -0.30474 -0.00001 0.00026 0.00062 0.00088 -0.30386 D15 2.84685 -0.00001 0.00039 0.00040 0.00080 2.84764 D16 0.61793 -0.00002 -0.00067 -0.00016 -0.00083 0.61711 D17 2.81044 0.00001 -0.00070 0.00012 -0.00058 2.80986 D18 -1.40863 0.00000 -0.00070 -0.00011 -0.00081 -1.40944 D19 3.12235 0.00001 0.00070 0.00047 0.00117 3.12352 D20 -1.04335 0.00002 0.00107 0.00092 0.00199 -1.04135 D21 0.99588 -0.00001 0.00039 0.00047 0.00087 0.99674 D22 3.11337 0.00000 0.00077 0.00092 0.00169 3.11506 D23 -1.12148 0.00000 0.00055 0.00066 0.00122 -1.12026 D24 0.99601 0.00001 0.00093 0.00111 0.00204 0.99805 D25 3.10388 0.00000 -0.00045 0.00011 -0.00034 3.10354 D26 -1.06735 0.00000 -0.00073 0.00011 -0.00062 -1.06797 D27 1.01896 0.00000 -0.00043 -0.00003 -0.00047 1.01850 D28 -1.13087 0.00000 -0.00019 0.00014 -0.00005 -1.13093 D29 0.98108 -0.00001 -0.00047 0.00014 -0.00033 0.98074 D30 3.06740 0.00000 -0.00018 0.00000 -0.00018 3.06721 D31 1.01808 0.00000 -0.00035 0.00012 -0.00023 1.01785 D32 3.13003 0.00000 -0.00063 0.00012 -0.00051 3.12952 D33 -1.06684 0.00000 -0.00033 -0.00002 -0.00036 -1.06719 D34 2.98542 -0.00001 -0.00030 -0.00148 -0.00178 2.98364 D35 -1.24429 0.00000 -0.00028 -0.00141 -0.00169 -1.24598 D36 0.87826 0.00000 -0.00016 -0.00153 -0.00170 0.87656 D37 0.87321 -0.00003 -0.00080 -0.00184 -0.00264 0.87057 D38 2.92669 -0.00002 -0.00078 -0.00177 -0.00255 2.92414 D39 -1.23394 -0.00002 -0.00066 -0.00190 -0.00256 -1.23650 D40 -3.12473 0.00000 0.00026 -0.00027 -0.00002 -3.12475 D41 0.03040 0.00000 0.00006 -0.00028 -0.00022 0.03018 D42 0.00696 0.00000 0.00012 -0.00006 0.00006 0.00702 D43 -3.12109 0.00000 -0.00008 -0.00007 -0.00014 -3.12124 D44 3.11952 0.00000 -0.00023 0.00021 -0.00002 3.11950 D45 -0.03074 0.00000 -0.00017 0.00014 -0.00003 -0.03077 D46 -0.01233 0.00000 -0.00010 0.00001 -0.00010 -0.01242 D47 3.12060 0.00000 -0.00004 -0.00006 -0.00011 3.12050 D48 0.00230 0.00000 -0.00006 0.00007 0.00001 0.00231 D49 -3.13612 0.00000 -0.00014 0.00012 -0.00003 -3.13615 D50 3.13008 0.00000 0.00015 0.00007 0.00022 3.13029 D51 -0.00835 0.00000 0.00006 0.00012 0.00019 -0.00817 D52 -0.00634 0.00000 -0.00003 -0.00002 -0.00005 -0.00639 D53 -3.13995 0.00000 0.00004 -0.00006 -0.00002 -3.13997 D54 3.13208 0.00000 0.00006 -0.00007 -0.00001 3.13206 D55 -0.00153 0.00000 0.00013 -0.00011 0.00001 -0.00152 D56 0.00102 0.00000 0.00005 -0.00004 0.00001 0.00104 D57 -3.13134 0.00000 0.00004 -0.00002 0.00002 -3.13132 D58 3.13464 0.00000 -0.00002 0.00001 -0.00001 3.13463 D59 0.00227 0.00000 -0.00003 0.00003 0.00000 0.00227 D60 0.00840 0.00000 0.00002 0.00004 0.00006 0.00846 D61 -3.12454 0.00000 -0.00004 0.00011 0.00007 -3.12447 D62 3.14080 0.00000 0.00003 0.00002 0.00005 3.14085 D63 0.00786 0.00000 -0.00003 0.00009 0.00006 0.00792 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.004600 0.001800 NO RMS Displacement 0.001157 0.001200 YES Predicted change in Energy=-2.706729D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043825 -0.285956 -0.005889 2 6 0 -0.106136 0.016086 1.520264 3 7 0 1.293463 -0.063815 1.982089 4 6 0 1.523254 0.206646 3.401370 5 1 0 2.561576 -0.041860 3.643100 6 1 0 1.381889 1.269951 3.613241 7 1 0 0.864637 -0.366584 4.077770 8 1 0 1.631602 -1.004622 1.779174 9 6 0 -0.709518 1.389133 1.820118 10 1 0 -0.781370 1.569763 2.896943 11 1 0 -0.102770 2.182597 1.372537 12 1 0 -1.718375 1.452912 1.403751 13 1 0 -0.737440 -0.756082 1.997488 14 6 0 -1.396891 -0.253573 -0.687251 15 6 0 -1.769479 0.812440 -1.513249 16 6 0 -3.028868 0.832582 -2.115707 17 6 0 -3.931990 -0.209143 -1.898834 18 6 0 -3.565283 -1.279087 -1.079458 19 6 0 -2.304671 -1.301269 -0.483302 20 1 0 -2.020313 -2.146460 0.141101 21 1 0 -4.257157 -2.100482 -0.911269 22 1 0 -4.911327 -0.192338 -2.369946 23 1 0 -3.303337 1.664699 -2.759293 24 1 0 -1.058394 1.612737 -1.685061 25 1 0 0.353277 -1.315875 -0.102628 26 8 0 0.843153 0.627659 -0.627077 27 1 0 1.543689 0.765247 0.041478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557002 0.000000 3 N 2.406188 1.475988 0.000000 4 C 3.782566 2.495953 1.462980 0.000000 5 H 4.490303 3.409762 2.089868 1.094669 0.000000 6 H 4.189464 2.857787 2.108888 1.093385 1.764484 7 H 4.184265 2.762186 2.160425 1.104485 1.781568 8 H 2.551467 2.031899 1.020113 2.027420 2.294773 9 C 2.565808 1.529457 2.479763 2.980588 4.008872 10 H 3.523364 2.182910 2.794721 2.724670 3.785415 11 H 2.827947 2.171544 2.714293 3.265654 4.147578 12 H 2.795508 2.162720 3.421418 4.006472 5.056383 13 H 2.171552 1.105682 2.145702 2.829924 3.755218 14 C 1.515285 2.571360 3.794653 5.045381 5.870794 15 C 2.540963 3.550084 4.729358 5.946643 6.787916 16 C 3.822688 4.735960 6.023123 7.179955 8.073511 17 C 4.325155 5.135963 6.510610 7.617396 8.538584 18 C 3.813073 4.516828 5.870040 6.941069 7.834008 19 C 2.523927 3.253192 4.533874 5.658401 6.503358 20 H 2.718380 3.200434 4.325247 5.359416 6.138978 21 H 4.675937 5.255777 6.582470 7.571978 8.454308 22 H 5.412033 6.186036 7.579983 8.652810 9.592896 23 H 4.691557 5.590584 6.826348 7.960884 8.848739 24 H 2.730202 3.705429 4.667981 5.874843 6.650652 25 H 1.108053 2.149176 2.607230 3.995613 4.531024 26 O 1.416791 2.426158 2.736542 4.107088 4.651413 27 H 1.904593 2.338797 2.125071 3.406072 3.828733 6 7 8 9 10 6 H 0.000000 7 H 1.778084 0.000000 8 H 2.932549 2.505768 0.000000 9 C 2.757440 3.264582 3.348519 0.000000 10 H 2.298403 2.802344 3.701257 1.094231 0.000000 11 H 2.838642 3.840896 3.651268 1.094558 1.777604 12 H 3.811424 4.139190 4.171662 1.093262 1.766707 13 H 3.347690 2.654418 2.392028 2.152716 2.494094 14 C 5.342001 5.275671 3.977323 3.075364 4.068153 15 C 6.035009 6.291913 5.070416 3.545057 4.582542 16 C 7.243405 7.413268 6.345502 4.602158 5.542684 17 C 7.797948 7.664999 6.716702 5.173917 6.007528 18 C 7.279665 6.859581 5.937569 4.866450 5.628311 19 C 6.081411 5.632187 4.549840 3.884394 4.689278 20 H 5.941599 5.195023 4.162159 4.127675 4.789568 21 H 7.976832 7.357288 6.566345 5.676586 6.328845 22 H 8.805758 8.658243 7.790053 6.141082 6.921103 23 H 7.919365 8.260965 7.216410 5.270184 6.193733 24 H 5.843328 6.389521 5.107599 3.529588 4.590572 25 H 4.642437 4.317217 2.296121 3.484760 4.314134 26 O 4.322392 4.808800 3.012645 2.996563 3.993162 27 H 3.610872 4.246622 2.481884 2.937641 3.769194 11 12 13 14 15 11 H 0.000000 12 H 1.773018 0.000000 13 H 3.070701 2.488858 0.000000 14 C 3.442731 2.718039 2.809843 0.000000 15 C 3.603194 2.986923 3.981287 1.399099 0.000000 16 C 4.748940 3.806414 4.969192 2.425607 1.396217 17 C 5.575411 4.309244 5.068097 2.810095 2.422552 18 C 5.475813 4.128101 4.211630 2.430520 2.790622 19 C 4.519936 3.389723 2.984587 1.401188 2.411428 20 H 4.892253 3.826347 2.650488 2.158204 3.399247 21 H 6.389011 4.942807 4.759904 3.412093 3.877633 22 H 6.539779 5.209854 6.067423 3.896982 3.408037 23 H 5.252034 4.459584 5.922075 3.407002 2.152136 24 H 3.253746 3.162575 4.390386 2.143203 1.084268 25 H 3.824054 3.771883 2.431773 2.129168 3.320492 26 O 2.703896 3.371458 3.361749 2.407901 2.765012 27 H 2.547828 3.601352 3.368081 3.196256 3.660122 16 17 18 19 20 16 C 0.000000 17 C 1.395656 0.000000 18 C 2.412612 1.396649 0.000000 19 C 2.782540 2.417568 1.394646 0.000000 20 H 3.871054 3.401329 2.151519 1.088617 0.000000 21 H 3.400329 2.158282 1.087046 2.152696 2.472462 22 H 2.158414 1.086890 2.158290 3.403499 4.299059 23 H 1.087177 2.155662 3.399461 3.869681 4.958162 24 H 2.162607 3.409179 3.874777 3.389523 4.288557 25 H 4.484112 4.776476 4.038646 2.685110 2.526501 26 O 4.153379 5.011944 4.824379 3.694621 4.060205 27 H 5.056309 5.890442 5.615817 4.399518 4.603268 21 22 23 24 25 21 H 0.000000 22 H 2.489316 0.000000 23 H 4.301344 2.487129 0.000000 24 H 4.961738 4.309577 2.489266 0.000000 25 H 4.746115 5.841157 5.414103 3.615754 0.000000 26 O 5.791086 6.068280 4.776523 2.388637 2.071798 27 H 6.539874 6.956951 5.669832 3.235740 2.401857 26 27 26 O 0.000000 27 H 0.978084 0.000000 Stoichiometry C10H15NO Framework group C1[X(C10H15NO)] Deg. of freedom 75 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 0.517500 0.276035 -0.815772 2 6 0 1.533601 -0.423321 0.134331 3 7 0 2.861109 -0.107453 -0.428245 4 6 0 4.015062 -0.634269 0.300569 5 1 0 4.915178 -0.470841 -0.300583 6 1 0 4.147111 -0.096085 1.243125 7 1 0 3.944306 -1.712303 0.530179 8 1 0 2.889212 -0.478001 -1.378263 9 6 0 1.414940 0.065435 1.578725 10 1 0 2.108745 -0.462803 2.239740 11 1 0 1.622057 1.138439 1.640545 12 1 0 0.401935 -0.110083 1.950529 13 1 0 1.330514 -1.510004 0.114126 14 6 0 -0.929118 0.075059 -0.412045 15 6 0 -1.669771 1.106319 0.175674 16 6 0 -2.995562 0.894219 0.558703 17 6 0 -3.596774 -0.349901 0.362325 18 6 0 -2.865244 -1.382704 -0.228276 19 6 0 -1.543011 -1.167818 -0.616299 20 1 0 -0.984534 -1.972956 -1.090579 21 1 0 -3.326447 -2.352882 -0.394756 22 1 0 -4.629431 -0.512551 0.659809 23 1 0 -3.560966 1.705965 1.009637 24 1 0 -1.198825 2.072934 0.315327 25 1 0 0.653003 -0.189418 -1.812153 26 8 0 0.821570 1.657853 -0.889373 27 1 0 1.798092 1.685606 -0.841601 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1606187 0.4938116 0.4685158 Standard basis: 6-31G(d) (6D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 396 primitive gaussians, 210 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 704.5348308880 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 210 RedAO= T EigKep= 4.63D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "/scratch/webmo-13362/379058/Gau-26602.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000795 0.000007 -0.000052 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=250284922. 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) = -520.056166883 A.U. after 7 cycles NFock= 7 Conv=0.56D-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 -0.000010771 0.000025138 -0.000025168 2 6 0.000003050 -0.000028496 0.000024273 3 7 -0.000002579 -0.000004949 -0.000034193 4 6 0.000009071 -0.000002483 0.000031413 5 1 -0.000006775 -0.000006760 -0.000004560 6 1 0.000002439 0.000001150 -0.000000077 7 1 -0.000000942 0.000005015 -0.000008677 8 1 0.000016013 0.000002890 0.000000927 9 6 0.000006214 0.000007449 0.000005517 10 1 -0.000004642 -0.000005800 -0.000003194 11 1 -0.000005941 -0.000001603 -0.000005665 12 1 -0.000008082 0.000004096 0.000003106 13 1 0.000004226 0.000001541 -0.000007007 14 6 0.000000722 0.000020517 -0.000011663 15 6 0.000034061 -0.000007889 0.000031339 16 6 -0.000040829 -0.000007505 -0.000008692 17 6 -0.000001357 0.000032595 -0.000025567 18 6 0.000019854 -0.000028677 0.000020859 19 6 -0.000029988 -0.000022256 -0.000000036 20 1 0.000005379 0.000004876 -0.000007619 21 1 -0.000000371 0.000000006 -0.000004919 22 1 -0.000000765 -0.000002458 0.000004861 23 1 0.000001928 0.000001512 0.000002311 24 1 -0.000008271 0.000003774 -0.000003162 25 1 0.000003443 0.000004359 0.000004929 26 8 -0.000003082 -0.000014368 0.000017014 27 1 0.000017996 0.000018326 0.000003648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040829 RMS 0.000014403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031035 RMS 0.000007675 Search for a local minimum. Step number 23 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 DE= -6.86D-07 DEPred=-2.71D-07 R= 2.53D+00 Trust test= 2.53D+00 RLast= 7.43D-03 DXMaxT set to 1.70D+00 ITU= 0 1 1 0 1 1 1 1 0 0 0 -1 1 1 1 1 0 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00249 0.00409 0.00470 0.00557 0.00786 Eigenvalues --- 0.01595 0.01872 0.02527 0.02692 0.02830 Eigenvalues --- 0.02839 0.02849 0.02861 0.02867 0.02870 Eigenvalues --- 0.02876 0.04511 0.04951 0.05238 0.05437 Eigenvalues --- 0.05636 0.06557 0.06597 0.07188 0.07692 Eigenvalues --- 0.08266 0.11285 0.14844 0.15173 0.15588 Eigenvalues --- 0.15878 0.15991 0.16002 0.16013 0.16025 Eigenvalues --- 0.16131 0.16178 0.16390 0.17535 0.18440 Eigenvalues --- 0.19856 0.21413 0.21951 0.22120 0.22888 Eigenvalues --- 0.23735 0.25975 0.27896 0.28460 0.30101 Eigenvalues --- 0.31183 0.31755 0.32130 0.32211 0.32286 Eigenvalues --- 0.32302 0.32363 0.32474 0.32704 0.33201 Eigenvalues --- 0.33266 0.33438 0.33781 0.34739 0.36309 Eigenvalues --- 0.38792 0.44121 0.45862 0.48746 0.50501 Eigenvalues --- 0.50728 0.56387 0.56588 0.58541 0.60341 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.78865630D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15396 -0.13947 -0.01492 0.00037 0.00005 Iteration 1 RMS(Cart)= 0.00050937 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94231 0.00000 -0.00001 -0.00001 -0.00002 2.94229 R2 2.86347 0.00002 0.00000 0.00005 0.00005 2.86352 R3 2.09392 0.00000 0.00000 0.00001 0.00001 2.09393 R4 2.67735 0.00000 0.00001 -0.00003 -0.00002 2.67733 R5 2.78921 0.00001 -0.00008 0.00000 -0.00008 2.78914 R6 2.89025 0.00001 0.00001 0.00005 0.00006 2.89031 R7 2.08944 -0.00001 0.00003 -0.00001 0.00002 2.08945 R8 2.76463 0.00002 -0.00003 0.00006 0.00003 2.76467 R9 1.92773 0.00000 -0.00001 0.00001 0.00001 1.92774 R10 2.06863 -0.00001 0.00000 -0.00002 -0.00002 2.06861 R11 2.06620 0.00000 0.00001 0.00001 0.00001 2.06621 R12 2.08717 -0.00001 0.00001 -0.00002 -0.00001 2.08716 R13 2.06780 -0.00001 0.00001 -0.00002 -0.00001 2.06779 R14 2.06841 0.00000 0.00000 0.00001 0.00000 2.06842 R15 2.06597 0.00001 -0.00001 0.00002 0.00001 2.06598 R16 2.64391 -0.00001 -0.00005 -0.00004 -0.00008 2.64383 R17 2.64786 0.00003 0.00004 0.00006 0.00009 2.64795 R18 2.63847 0.00003 0.00004 0.00006 0.00009 2.63856 R19 2.04897 0.00000 0.00000 0.00000 0.00000 2.04897 R20 2.63741 -0.00001 -0.00004 -0.00004 -0.00008 2.63733 R21 2.05447 0.00000 0.00000 0.00000 0.00000 2.05447 R22 2.63928 0.00003 0.00004 0.00005 0.00009 2.63938 R23 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R24 2.63550 -0.00001 -0.00005 -0.00003 -0.00008 2.63542 R25 2.05422 0.00000 0.00000 0.00001 0.00000 2.05422 R26 2.05719 -0.00001 0.00000 -0.00001 -0.00001 2.05718 R27 1.84831 0.00002 -0.00001 0.00002 0.00001 1.84832 A1 1.98326 0.00001 0.00001 0.00007 0.00008 1.98334 A2 1.85483 0.00000 0.00000 -0.00011 -0.00010 1.85472 A3 1.90680 -0.00002 0.00003 -0.00003 0.00000 1.90680 A4 1.87614 0.00000 -0.00001 0.00000 -0.00001 1.87613 A5 1.92633 0.00001 -0.00001 0.00009 0.00008 1.92641 A6 1.91424 0.00000 -0.00003 -0.00003 -0.00005 1.91419 A7 1.83200 0.00000 0.00003 -0.00002 0.00001 1.83201 A8 1.96287 -0.00001 0.00004 -0.00011 -0.00007 1.96280 A9 1.88645 0.00001 -0.00001 0.00002 0.00001 1.88645 A10 1.94051 0.00001 -0.00002 0.00004 0.00001 1.94052 A11 1.94826 0.00000 0.00001 0.00001 0.00002 1.94828 A12 1.89344 0.00000 -0.00004 0.00006 0.00002 1.89346 A13 2.02916 -0.00001 0.00003 -0.00007 -0.00004 2.02912 A14 1.87759 0.00001 0.00005 0.00005 0.00010 1.87770 A15 1.88747 0.00000 0.00004 -0.00008 -0.00004 1.88743 A16 1.89784 0.00000 0.00002 -0.00004 -0.00002 1.89782 A17 1.92566 0.00000 0.00002 0.00004 0.00006 1.92572 A18 1.98724 0.00000 0.00000 -0.00005 -0.00005 1.98718 A19 1.87613 0.00000 -0.00001 0.00003 0.00002 1.87616 A20 1.88868 0.00000 -0.00002 0.00002 0.00000 1.88868 A21 1.88489 0.00000 -0.00001 0.00001 0.00000 1.88489 A22 1.94661 0.00000 -0.00004 0.00003 0.00000 1.94661 A23 1.93042 0.00000 0.00000 -0.00002 -0.00002 1.93040 A24 1.91958 0.00001 0.00003 0.00003 0.00006 1.91965 A25 1.89562 0.00000 -0.00002 0.00004 0.00002 1.89564 A26 1.88028 -0.00001 0.00002 -0.00006 -0.00004 1.88024 A27 1.88968 -0.00001 0.00001 -0.00002 -0.00001 1.88967 A28 2.11712 0.00000 0.00004 0.00000 0.00004 2.11716 A29 2.09102 0.00000 -0.00004 0.00002 -0.00002 2.09100 A30 2.07500 0.00000 0.00000 -0.00002 -0.00001 2.07499 A31 2.10127 0.00000 0.00000 0.00001 0.00000 2.10128 A32 2.07291 0.00001 0.00001 0.00005 0.00006 2.07297 A33 2.10892 -0.00001 -0.00001 -0.00005 -0.00006 2.10886 A34 2.10118 0.00000 0.00000 0.00001 0.00001 2.10119 A35 2.08771 -0.00001 -0.00002 -0.00003 -0.00005 2.08765 A36 2.09430 0.00000 0.00002 0.00003 0.00004 2.09434 A37 2.08641 0.00000 0.00000 -0.00001 -0.00001 2.08640 A38 2.09921 0.00000 0.00002 0.00003 0.00005 2.09927 A39 2.09754 0.00000 -0.00002 -0.00003 -0.00005 2.09749 A40 2.09473 0.00000 0.00000 0.00000 -0.00001 2.09473 A41 2.09731 0.00000 -0.00002 -0.00003 -0.00006 2.09726 A42 2.09110 0.00000 0.00002 0.00004 0.00006 2.09117 A43 2.10771 0.00000 0.00000 0.00002 0.00001 2.10773 A44 2.08838 -0.00001 -0.00002 -0.00004 -0.00006 2.08832 A45 2.08706 0.00000 0.00002 0.00002 0.00005 2.08711 A46 1.81256 0.00003 0.00002 0.00009 0.00011 1.81267 D1 -3.14126 -0.00001 -0.00001 -0.00033 -0.00034 3.14158 D2 -1.02914 0.00000 0.00000 -0.00036 -0.00036 -1.02950 D3 1.06061 -0.00001 -0.00003 -0.00034 -0.00038 1.06023 D4 1.08232 0.00000 -0.00001 -0.00030 -0.00031 1.08201 D5 -3.08874 0.00000 0.00000 -0.00033 -0.00033 -3.08907 D6 -0.99899 0.00000 -0.00003 -0.00031 -0.00034 -0.99933 D7 -0.98176 0.00001 0.00000 -0.00019 -0.00019 -0.98196 D8 1.13036 0.00001 0.00002 -0.00022 -0.00021 1.13015 D9 -3.06307 0.00001 -0.00002 -0.00021 -0.00023 -3.06330 D10 1.84498 0.00000 0.00016 -0.00030 -0.00014 1.84484 D11 -1.28670 0.00000 0.00016 -0.00036 -0.00021 -1.28691 D12 -2.39095 0.00000 0.00017 -0.00040 -0.00023 -2.39118 D13 0.76055 -0.00001 0.00016 -0.00046 -0.00030 0.76026 D14 -0.30386 0.00000 0.00013 -0.00038 -0.00025 -0.30411 D15 2.84764 0.00000 0.00012 -0.00044 -0.00032 2.84732 D16 0.61711 -0.00001 -0.00013 0.00001 -0.00012 0.61699 D17 2.80986 0.00000 -0.00010 0.00014 0.00003 2.80989 D18 -1.40944 0.00000 -0.00013 0.00017 0.00004 -1.40940 D19 3.12352 -0.00001 0.00018 -0.00023 -0.00005 3.12347 D20 -1.04135 -0.00001 0.00030 -0.00035 -0.00005 -1.04140 D21 0.99674 0.00001 0.00013 -0.00011 0.00002 0.99677 D22 3.11506 0.00000 0.00025 -0.00022 0.00003 3.11508 D23 -1.12026 0.00000 0.00019 -0.00021 -0.00002 -1.12029 D24 0.99805 0.00000 0.00031 -0.00033 -0.00002 0.99803 D25 3.10354 0.00000 -0.00005 0.00046 0.00041 3.10395 D26 -1.06797 0.00000 -0.00010 0.00052 0.00041 -1.06756 D27 1.01850 0.00000 -0.00007 0.00049 0.00042 1.01892 D28 -1.13093 0.00000 -0.00001 0.00039 0.00038 -1.13055 D29 0.98074 0.00000 -0.00006 0.00044 0.00039 0.98113 D30 3.06721 0.00000 -0.00003 0.00042 0.00039 3.06761 D31 1.01785 0.00000 -0.00003 0.00046 0.00043 1.01828 D32 3.12952 0.00000 -0.00008 0.00052 0.00043 3.12996 D33 -1.06719 0.00000 -0.00005 0.00050 0.00044 -1.06675 D34 2.98364 -0.00001 -0.00030 -0.00070 -0.00100 2.98263 D35 -1.24598 0.00000 -0.00029 -0.00067 -0.00096 -1.24694 D36 0.87656 -0.00001 -0.00029 -0.00066 -0.00095 0.87561 D37 0.87057 -0.00001 -0.00043 -0.00066 -0.00109 0.86949 D38 2.92414 -0.00001 -0.00042 -0.00062 -0.00104 2.92310 D39 -1.23650 -0.00001 -0.00041 -0.00062 -0.00103 -1.23753 D40 -3.12475 0.00000 0.00001 -0.00007 -0.00006 -3.12481 D41 0.03018 0.00000 -0.00003 -0.00001 -0.00004 0.03014 D42 0.00702 0.00000 0.00001 -0.00001 0.00000 0.00702 D43 -3.12124 0.00000 -0.00002 0.00005 0.00003 -3.12121 D44 3.11950 0.00000 -0.00001 0.00007 0.00006 3.11956 D45 -0.03077 0.00000 -0.00001 0.00000 -0.00001 -0.03078 D46 -0.01242 0.00000 -0.00002 0.00001 0.00000 -0.01243 D47 3.12050 0.00000 -0.00002 -0.00006 -0.00008 3.12042 D48 0.00231 0.00000 0.00000 0.00001 0.00001 0.00232 D49 -3.13615 0.00000 -0.00001 0.00004 0.00004 -3.13611 D50 3.13029 0.00000 0.00004 -0.00006 -0.00002 3.13028 D51 -0.00817 0.00000 0.00003 -0.00002 0.00001 -0.00816 D52 -0.00639 0.00000 -0.00001 -0.00001 -0.00002 -0.00640 D53 -3.13997 0.00000 -0.00001 -0.00003 -0.00003 -3.14001 D54 3.13206 0.00000 0.00000 -0.00005 -0.00005 3.13202 D55 -0.00152 0.00000 0.00000 -0.00007 -0.00007 -0.00159 D56 0.00104 0.00000 0.00000 0.00001 0.00001 0.00105 D57 -3.13132 0.00000 0.00001 0.00002 0.00002 -3.13130 D58 3.13463 0.00000 0.00000 0.00003 0.00003 3.13466 D59 0.00227 0.00000 0.00000 0.00004 0.00004 0.00231 D60 0.00846 0.00000 0.00001 -0.00001 0.00000 0.00846 D61 -3.12447 0.00000 0.00001 0.00006 0.00007 -3.12440 D62 3.14085 0.00000 0.00001 -0.00002 -0.00002 3.14084 D63 0.00792 0.00000 0.00001 0.00005 0.00006 0.00798 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002780 0.001800 NO RMS Displacement 0.000509 0.001200 YES Predicted change in Energy=-3.988955D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043896 -0.285739 -0.005842 2 6 0 -0.106139 0.016271 1.520309 3 7 0 1.293391 -0.064007 1.982144 4 6 0 1.523188 0.206426 3.401449 5 1 0 2.561137 -0.043331 3.643445 6 1 0 1.383058 1.269933 3.613168 7 1 0 0.863715 -0.365927 4.077747 8 1 0 1.631371 -1.004887 1.779288 9 6 0 -0.709166 1.389522 1.820099 10 1 0 -0.780629 1.570370 2.896907 11 1 0 -0.102391 2.182763 1.372153 12 1 0 -1.718163 1.453481 1.404079 13 1 0 -0.737684 -0.755730 1.997509 14 6 0 -1.396977 -0.253471 -0.687237 15 6 0 -1.769749 0.812537 -1.513084 16 6 0 -3.029155 0.832486 -2.115625 17 6 0 -3.932044 -0.209423 -1.898944 18 6 0 -3.565131 -1.279440 -1.079673 19 6 0 -2.304580 -1.301423 -0.483478 20 1 0 -2.019995 -2.146644 0.140772 21 1 0 -4.256873 -2.100990 -0.911678 22 1 0 -4.911384 -0.192794 -2.370057 23 1 0 -3.303708 1.664637 -2.759132 24 1 0 -1.058867 1.613031 -1.684813 25 1 0 0.353253 -1.315653 -0.102506 26 8 0 0.843127 0.627818 -0.627028 27 1 0 1.543690 0.765492 0.041489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556991 0.000000 3 N 2.406157 1.475947 0.000000 4 C 3.782540 2.495906 1.462998 0.000000 5 H 4.490239 3.409636 2.089863 1.094660 0.000000 6 H 4.189695 2.858222 2.108951 1.093393 1.764497 7 H 4.184004 2.761735 2.160400 1.104478 1.781552 8 H 2.551545 2.031939 1.020117 2.027410 2.294370 9 C 2.565763 1.529488 2.479765 2.980568 4.009057 10 H 3.523331 2.182929 2.794555 2.724422 3.785334 11 H 2.827683 2.171555 2.714456 3.265954 4.148330 12 H 2.795699 2.162800 3.421459 4.006368 5.056442 13 H 2.171554 1.105692 2.145689 2.829900 3.754842 14 C 1.515311 2.571435 3.794676 5.045415 5.870743 15 C 2.540976 3.550086 4.729458 5.946716 6.788142 16 C 3.822746 4.736058 6.023273 7.180102 8.073741 17 C 4.325200 5.136125 6.510696 7.617522 8.538563 18 C 3.813090 4.517012 5.870029 6.941126 7.833707 19 C 2.523974 3.253402 4.533860 5.658451 6.503036 20 H 2.718351 3.200652 4.325108 5.359394 6.138356 21 H 4.675987 5.256039 6.582472 7.572076 8.453896 22 H 5.412079 6.186198 7.580071 8.652940 9.592868 23 H 4.691583 5.590633 6.826509 7.961033 8.849099 24 H 2.730281 3.705420 4.668206 5.874998 6.651187 25 H 1.108059 2.149091 2.606961 3.995393 4.530530 26 O 1.416781 2.426139 2.736629 4.107149 4.651767 27 H 1.904667 2.338841 2.125291 3.406216 3.829292 6 7 8 9 10 6 H 0.000000 7 H 1.778086 0.000000 8 H 2.932505 2.506089 0.000000 9 C 2.758043 3.263822 3.348578 0.000000 10 H 2.298878 2.801338 3.701185 1.094225 0.000000 11 H 2.839360 3.840497 3.651412 1.094560 1.777613 12 H 3.811999 4.138217 4.171779 1.093269 1.766682 13 H 3.348315 2.654019 2.392096 2.152764 2.494294 14 C 5.342549 5.275267 3.977343 3.075587 4.068459 15 C 6.035550 6.291367 5.070539 3.545117 4.582650 16 C 7.244174 7.412725 6.345612 4.602451 5.543086 17 C 7.798858 7.664505 6.716677 5.174442 6.008266 18 C 7.280566 6.859167 5.937396 4.867091 5.629214 19 C 6.082192 5.631875 4.549698 3.884970 4.690055 20 H 5.942332 5.194855 4.161829 4.128303 4.790459 21 H 7.977856 7.356985 6.566137 5.677368 6.329966 22 H 8.806734 8.657709 7.790007 6.141642 6.921907 23 H 7.920087 8.260358 7.216552 5.270360 6.193996 24 H 5.843742 6.389029 5.107923 3.529398 4.590358 25 H 4.642412 4.317067 2.295933 3.484697 4.314081 26 O 4.322395 4.808624 3.012875 2.996370 3.992881 27 H 3.610700 4.246629 2.482313 2.937384 3.768780 11 12 13 14 15 11 H 0.000000 12 H 1.773017 0.000000 13 H 3.070734 2.488797 0.000000 14 C 3.442713 2.718538 2.809766 0.000000 15 C 3.603081 2.987192 3.981065 1.399055 0.000000 16 C 4.749083 3.806921 4.969018 2.425614 1.396265 17 C 5.575739 4.310044 5.068010 2.810114 2.422562 18 C 5.476210 4.129065 4.211624 2.430538 2.790629 19 C 4.520238 3.390613 2.984667 1.401237 2.411423 20 H 4.892573 3.827264 2.650743 2.158207 3.399208 21 H 6.389534 4.943890 4.760019 3.412141 3.877643 22 H 6.540170 5.210661 6.067314 3.897003 3.408074 23 H 5.252085 4.459918 5.921848 3.406980 2.152148 24 H 3.253380 3.162496 4.390180 2.143199 1.084267 25 H 3.823760 3.772090 2.431814 2.129189 3.320551 26 O 2.703439 3.371546 3.361750 2.407978 2.765201 27 H 2.547334 3.601343 3.368204 3.196380 3.660299 16 17 18 19 20 16 C 0.000000 17 C 1.395612 0.000000 18 C 2.412613 1.396699 0.000000 19 C 2.782532 2.417571 1.394604 0.000000 20 H 3.871040 3.401352 2.151505 1.088611 0.000000 21 H 3.400303 2.158294 1.087048 2.152698 2.472520 22 H 2.158408 1.086891 2.158307 3.403479 4.299061 23 H 1.087178 2.155650 3.399488 3.869673 4.958147 24 H 2.162610 3.409154 3.874783 3.389550 4.288552 25 H 4.484176 4.776474 4.038552 2.685036 2.526270 26 O 4.153598 5.012085 4.824444 3.694677 4.060126 27 H 5.056534 5.890620 5.615942 4.399649 4.603287 21 22 23 24 25 21 H 0.000000 22 H 2.489270 0.000000 23 H 4.301343 2.487177 0.000000 24 H 4.961746 4.309577 2.489204 0.000000 25 H 4.746027 5.841148 5.414162 3.615932 0.000000 26 O 5.791150 6.068439 4.776725 2.388961 2.071757 27 H 6.540014 6.957144 5.670027 3.236007 2.401882 26 27 26 O 0.000000 27 H 0.978089 0.000000 Stoichiometry C10H15NO Framework group C1[X(C10H15NO)] Deg. of freedom 75 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 0.517491 0.275613 -0.815756 2 6 0 1.533656 -0.423145 0.134701 3 7 0 2.861075 -0.107948 -0.428352 4 6 0 4.015061 -0.634348 0.300747 5 1 0 4.914962 -0.472491 -0.301134 6 1 0 4.147965 -0.094782 1.242401 7 1 0 3.943679 -1.711968 0.532073 8 1 0 2.889061 -0.479257 -1.378080 9 6 0 1.415282 0.066868 1.578725 10 1 0 2.109391 -0.460626 2.240004 11 1 0 1.622171 1.139978 1.639514 12 1 0 0.402436 -0.108538 1.951034 13 1 0 1.330375 -1.509819 0.115427 14 6 0 -0.929160 0.074849 -0.411945 15 6 0 -1.669811 1.106320 0.175302 16 6 0 -2.995679 0.894391 0.558339 17 6 0 -3.596893 -0.349753 0.362430 18 6 0 -2.865324 -1.382840 -0.227745 19 6 0 -1.543101 -1.168133 -0.615753 20 1 0 -0.984593 -1.973411 -1.089748 21 1 0 -3.326595 -2.353049 -0.393864 22 1 0 -4.629560 -0.512320 0.659923 23 1 0 -3.561061 1.706372 1.008878 24 1 0 -1.198922 2.073010 0.314611 25 1 0 0.653041 -0.190494 -1.811830 26 8 0 0.821608 1.657359 -0.890307 27 1 0 1.798133 1.685221 -0.842553 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1605859 0.4937849 0.4684971 Standard basis: 6-31G(d) (6D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 396 primitive gaussians, 210 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 704.5269213052 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 210 RedAO= T EigKep= 4.63D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "/scratch/webmo-13362/379058/Gau-26602.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000292 -0.000011 0.000004 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=250284922. 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) = -520.056166783 A.U. after 6 cycles NFock= 6 Conv=0.85D-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 0.000000096 0.000000431 -0.000017299 2 6 -0.000027704 -0.000016618 0.000011322 3 7 0.000019748 0.000002004 -0.000014685 4 6 0.000003352 -0.000002634 0.000024316 5 1 -0.000001367 -0.000003071 -0.000002463 6 1 -0.000001228 0.000000013 -0.000002390 7 1 0.000000740 0.000001586 -0.000004962 8 1 0.000002695 0.000007492 -0.000004885 9 6 0.000009990 -0.000000703 0.000007240 10 1 -0.000002047 -0.000004440 0.000001508 11 1 -0.000006867 -0.000002254 -0.000001162 12 1 -0.000003061 -0.000003479 -0.000001608 13 1 0.000007566 0.000006557 -0.000005964 14 6 0.000003912 -0.000005152 0.000007438 15 6 0.000004290 0.000008027 0.000007521 16 6 -0.000003704 0.000010598 -0.000003209 17 6 -0.000007321 -0.000003872 -0.000003402 18 6 -0.000006433 -0.000004396 -0.000004061 19 6 0.000009844 -0.000005584 0.000004915 20 1 0.000002105 0.000001554 -0.000003971 21 1 0.000003928 -0.000001052 -0.000001825 22 1 0.000001303 -0.000000091 0.000002027 23 1 -0.000001548 0.000000570 0.000003424 24 1 -0.000003376 0.000003363 -0.000001504 25 1 -0.000004001 0.000003472 -0.000001869 26 8 -0.000007209 0.000003211 0.000002804 27 1 0.000006296 0.000004469 0.000002743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027704 RMS 0.000007168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016984 RMS 0.000003828 Search for a local minimum. Step number 24 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 DE= 1.00D-07 DEPred=-3.99D-08 R=-2.51D+00 Trust test=-2.51D+00 RLast= 3.02D-03 DXMaxT set to 8.52D-01 ITU= -1 0 1 1 0 1 1 1 1 0 0 0 -1 1 1 1 1 0 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00239 0.00367 0.00480 0.00565 0.00690 Eigenvalues --- 0.01718 0.01870 0.02532 0.02688 0.02817 Eigenvalues --- 0.02846 0.02848 0.02862 0.02865 0.02871 Eigenvalues --- 0.02874 0.04484 0.04944 0.05214 0.05457 Eigenvalues --- 0.05639 0.06578 0.06755 0.07251 0.07685 Eigenvalues --- 0.08280 0.11403 0.14916 0.15262 0.15491 Eigenvalues --- 0.15879 0.15984 0.16003 0.16013 0.16031 Eigenvalues --- 0.16130 0.16199 0.16429 0.17691 0.18422 Eigenvalues --- 0.19599 0.21725 0.21938 0.22049 0.22838 Eigenvalues --- 0.23837 0.25574 0.27863 0.28750 0.30158 Eigenvalues --- 0.31618 0.32059 0.32123 0.32216 0.32232 Eigenvalues --- 0.32317 0.32374 0.32499 0.33030 0.33202 Eigenvalues --- 0.33266 0.33562 0.33925 0.34804 0.36124 Eigenvalues --- 0.39098 0.44116 0.45975 0.48699 0.50513 Eigenvalues --- 0.50861 0.56389 0.56583 0.57803 0.60217 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-4.60164650D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.08306 -0.04517 -0.05592 0.01655 0.00149 Iteration 1 RMS(Cart)= 0.00021586 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94229 0.00000 0.00000 0.00002 0.00002 2.94231 R2 2.86352 -0.00001 0.00001 -0.00003 -0.00002 2.86350 R3 2.09393 0.00000 -0.00001 0.00000 -0.00001 2.09392 R4 2.67733 0.00000 0.00001 -0.00002 -0.00001 2.67732 R5 2.78914 0.00002 0.00000 0.00002 0.00002 2.78916 R6 2.89031 0.00000 0.00001 -0.00001 0.00000 2.89032 R7 2.08945 -0.00001 0.00000 -0.00002 -0.00003 2.08943 R8 2.76467 0.00002 -0.00001 0.00005 0.00005 2.76471 R9 1.92774 0.00000 0.00000 -0.00001 -0.00001 1.92773 R10 2.06861 0.00000 0.00000 -0.00001 -0.00001 2.06860 R11 2.06621 0.00000 0.00000 0.00000 0.00001 2.06622 R12 2.08716 0.00000 0.00000 -0.00001 -0.00001 2.08715 R13 2.06779 0.00000 0.00000 0.00000 0.00000 2.06778 R14 2.06842 0.00000 0.00000 0.00000 -0.00001 2.06841 R15 2.06598 0.00000 0.00000 0.00000 0.00001 2.06599 R16 2.64383 0.00001 -0.00001 0.00000 -0.00001 2.64382 R17 2.64795 0.00000 0.00001 0.00001 0.00002 2.64798 R18 2.63856 0.00001 0.00001 0.00002 0.00003 2.63859 R19 2.04897 0.00000 0.00000 0.00000 0.00000 2.04897 R20 2.63733 0.00001 -0.00001 0.00000 -0.00001 2.63732 R21 2.05447 0.00000 0.00000 0.00000 0.00000 2.05446 R22 2.63938 0.00001 0.00001 0.00002 0.00003 2.63941 R23 2.05393 0.00000 0.00000 0.00000 -0.00001 2.05392 R24 2.63542 0.00001 -0.00001 0.00001 0.00000 2.63542 R25 2.05422 0.00000 0.00000 0.00000 -0.00001 2.05422 R26 2.05718 0.00000 0.00000 0.00000 -0.00001 2.05717 R27 1.84832 0.00001 0.00000 0.00001 0.00002 1.84834 A1 1.98334 0.00000 0.00001 0.00000 0.00001 1.98335 A2 1.85472 0.00000 -0.00001 0.00002 0.00001 1.85473 A3 1.90680 0.00000 0.00000 -0.00002 -0.00002 1.90678 A4 1.87613 0.00000 0.00000 0.00000 -0.00001 1.87612 A5 1.92641 0.00000 0.00002 -0.00004 -0.00002 1.92639 A6 1.91419 0.00000 -0.00003 0.00007 0.00003 1.91423 A7 1.83201 0.00001 0.00000 0.00001 0.00001 1.83202 A8 1.96280 -0.00001 -0.00001 -0.00003 -0.00004 1.96276 A9 1.88645 0.00000 0.00001 0.00001 0.00002 1.88647 A10 1.94052 0.00000 0.00000 -0.00004 -0.00004 1.94048 A11 1.94828 0.00000 0.00000 0.00002 0.00002 1.94830 A12 1.89346 0.00000 -0.00001 0.00003 0.00002 1.89348 A13 2.02912 -0.00001 0.00000 -0.00006 -0.00006 2.02907 A14 1.87770 0.00000 0.00003 -0.00001 0.00002 1.87771 A15 1.88743 0.00001 0.00002 0.00000 0.00002 1.88745 A16 1.89782 0.00000 0.00001 -0.00001 0.00000 1.89782 A17 1.92572 -0.00001 0.00000 -0.00002 -0.00002 1.92570 A18 1.98718 0.00000 0.00000 -0.00002 -0.00002 1.98717 A19 1.87616 0.00000 0.00000 0.00003 0.00003 1.87619 A20 1.88868 0.00000 0.00000 0.00002 0.00001 1.88869 A21 1.88489 0.00000 -0.00001 0.00001 0.00000 1.88489 A22 1.94661 0.00000 -0.00001 0.00003 0.00001 1.94662 A23 1.93040 0.00000 0.00000 -0.00001 -0.00001 1.93039 A24 1.91965 0.00000 0.00001 -0.00002 -0.00001 1.91963 A25 1.89564 0.00000 0.00001 0.00002 0.00003 1.89567 A26 1.88024 0.00000 0.00000 0.00000 0.00000 1.88024 A27 1.88967 0.00000 -0.00002 -0.00002 -0.00003 1.88963 A28 2.11716 -0.00001 0.00001 -0.00003 -0.00002 2.11714 A29 2.09100 0.00000 -0.00001 0.00002 0.00001 2.09101 A30 2.07499 0.00000 0.00000 0.00001 0.00001 2.07499 A31 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A32 2.07297 0.00000 0.00001 0.00002 0.00003 2.07300 A33 2.10886 0.00000 -0.00001 -0.00002 -0.00003 2.10883 A34 2.10119 0.00000 0.00000 -0.00001 -0.00001 2.10118 A35 2.08765 0.00000 -0.00001 -0.00001 -0.00001 2.08764 A36 2.09434 0.00000 0.00001 0.00001 0.00002 2.09436 A37 2.08640 0.00000 0.00000 0.00000 0.00000 2.08640 A38 2.09927 0.00000 0.00000 0.00000 0.00001 2.09927 A39 2.09749 0.00000 0.00000 -0.00001 -0.00001 2.09748 A40 2.09473 0.00000 0.00000 0.00001 0.00000 2.09473 A41 2.09726 0.00000 0.00000 0.00000 -0.00001 2.09725 A42 2.09117 0.00000 0.00001 0.00000 0.00000 2.09117 A43 2.10773 0.00000 0.00000 -0.00001 -0.00001 2.10772 A44 2.08832 0.00000 -0.00001 0.00000 -0.00001 2.08831 A45 2.08711 0.00000 0.00001 0.00001 0.00002 2.08712 A46 1.81267 0.00000 0.00004 -0.00001 0.00002 1.81269 D1 3.14158 0.00001 0.00001 0.00028 0.00028 -3.14133 D2 -1.02950 0.00000 0.00001 0.00022 0.00022 -1.02928 D3 1.06023 0.00000 0.00000 0.00024 0.00024 1.06048 D4 1.08201 0.00001 0.00001 0.00027 0.00028 1.08229 D5 -3.08907 0.00000 0.00001 0.00022 0.00022 -3.08885 D6 -0.99933 0.00000 0.00000 0.00024 0.00024 -0.99909 D7 -0.98196 0.00000 0.00005 0.00020 0.00025 -0.98170 D8 1.13015 0.00000 0.00005 0.00014 0.00019 1.13034 D9 -3.06330 0.00000 0.00004 0.00017 0.00021 -3.06309 D10 1.84484 0.00000 0.00009 -0.00003 0.00006 1.84490 D11 -1.28691 0.00000 0.00007 -0.00006 0.00001 -1.28690 D12 -2.39118 0.00000 0.00009 -0.00002 0.00007 -2.39111 D13 0.76026 0.00000 0.00006 -0.00004 0.00002 0.76028 D14 -0.30411 0.00000 0.00006 0.00003 0.00009 -0.30402 D15 2.84732 0.00000 0.00004 0.00001 0.00004 2.84737 D16 0.61699 0.00000 -0.00008 -0.00003 -0.00012 0.61688 D17 2.80989 0.00000 -0.00005 -0.00008 -0.00013 2.80976 D18 -1.40940 0.00000 -0.00006 -0.00007 -0.00013 -1.40953 D19 3.12347 0.00000 0.00000 0.00008 0.00009 3.12355 D20 -1.04140 0.00000 0.00005 0.00004 0.00009 -1.04131 D21 0.99677 0.00000 0.00001 0.00014 0.00014 0.99691 D22 3.11508 0.00000 0.00006 0.00009 0.00015 3.11523 D23 -1.12029 0.00000 0.00002 0.00011 0.00013 -1.12016 D24 0.99803 0.00000 0.00007 0.00007 0.00014 0.99817 D25 3.10395 0.00000 0.00002 0.00022 0.00024 3.10419 D26 -1.06756 0.00000 0.00003 0.00026 0.00029 -1.06727 D27 1.01892 0.00000 0.00002 0.00022 0.00024 1.01915 D28 -1.13055 0.00000 0.00002 0.00019 0.00021 -1.13033 D29 0.98113 0.00000 0.00003 0.00023 0.00026 0.98139 D30 3.06761 0.00000 0.00002 0.00018 0.00020 3.06781 D31 1.01828 0.00000 0.00002 0.00021 0.00023 1.01851 D32 3.12996 0.00000 0.00002 0.00025 0.00027 3.13023 D33 -1.06675 0.00000 0.00001 0.00021 0.00022 -1.06653 D34 2.98263 0.00000 -0.00011 -0.00039 -0.00051 2.98212 D35 -1.24694 0.00000 -0.00011 -0.00038 -0.00049 -1.24742 D36 0.87561 0.00000 -0.00012 -0.00040 -0.00051 0.87510 D37 0.86949 0.00000 -0.00017 -0.00034 -0.00051 0.86898 D38 2.92310 0.00000 -0.00016 -0.00033 -0.00049 2.92262 D39 -1.23753 0.00000 -0.00017 -0.00035 -0.00052 -1.23805 D40 -3.12481 0.00000 -0.00002 -0.00004 -0.00006 -3.12487 D41 0.03014 0.00000 -0.00002 0.00000 -0.00002 0.03012 D42 0.00702 0.00000 0.00000 -0.00001 -0.00002 0.00701 D43 -3.12121 0.00000 0.00000 0.00003 0.00002 -3.12119 D44 3.11956 0.00000 0.00002 0.00004 0.00006 3.11962 D45 -0.03078 0.00000 0.00002 0.00003 0.00005 -0.03073 D46 -0.01243 0.00000 0.00000 0.00002 0.00002 -0.01241 D47 3.12042 0.00000 0.00000 0.00001 0.00000 3.12042 D48 0.00232 0.00000 0.00000 0.00000 0.00000 0.00232 D49 -3.13611 0.00000 0.00001 0.00002 0.00003 -3.13608 D50 3.13028 0.00000 0.00000 -0.00004 -0.00004 3.13024 D51 -0.00816 0.00000 0.00001 -0.00002 -0.00001 -0.00816 D52 -0.00640 0.00000 0.00000 0.00001 0.00001 -0.00639 D53 -3.14001 0.00000 0.00000 -0.00001 -0.00001 -3.14002 D54 3.13202 0.00000 -0.00001 -0.00001 -0.00002 3.13200 D55 -0.00159 0.00000 -0.00001 -0.00003 -0.00004 -0.00163 D56 0.00105 0.00000 0.00000 -0.00001 -0.00001 0.00104 D57 -3.13130 0.00000 0.00000 -0.00001 -0.00001 -3.13131 D58 3.13466 0.00000 0.00000 0.00001 0.00001 3.13467 D59 0.00231 0.00000 0.00000 0.00001 0.00001 0.00232 D60 0.00846 0.00000 0.00000 -0.00001 -0.00001 0.00845 D61 -3.12440 0.00000 0.00001 0.00000 0.00001 -3.12439 D62 3.14084 0.00000 0.00000 0.00000 0.00000 3.14083 D63 0.00798 0.00000 0.00001 0.00001 0.00002 0.00800 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000928 0.001800 YES RMS Displacement 0.000216 0.001200 YES Predicted change in Energy=-1.020338D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.557 -DE/DX = 0.0 ! ! R2 R(1,14) 1.5153 -DE/DX = 0.0 ! ! R3 R(1,25) 1.1081 -DE/DX = 0.0 ! ! R4 R(1,26) 1.4168 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4759 -DE/DX = 0.0 ! ! R6 R(2,9) 1.5295 -DE/DX = 0.0 ! ! R7 R(2,13) 1.1057 -DE/DX = 0.0 ! ! R8 R(3,4) 1.463 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0201 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0947 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0934 -DE/DX = 0.0 ! ! R12 R(4,7) 1.1045 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0942 -DE/DX = 0.0 ! ! R14 R(9,11) 1.0946 -DE/DX = 0.0 ! ! R15 R(9,12) 1.0933 -DE/DX = 0.0 ! ! R16 R(14,15) 1.3991 -DE/DX = 0.0 ! ! R17 R(14,19) 1.4012 -DE/DX = 0.0 ! ! R18 R(15,16) 1.3963 -DE/DX = 0.0 ! ! R19 R(15,24) 1.0843 -DE/DX = 0.0 ! ! R20 R(16,17) 1.3956 -DE/DX = 0.0 ! ! R21 R(16,23) 1.0872 -DE/DX = 0.0 ! ! R22 R(17,18) 1.3967 -DE/DX = 0.0 ! ! R23 R(17,22) 1.0869 -DE/DX = 0.0 ! ! R24 R(18,19) 1.3946 -DE/DX = 0.0 ! ! R25 R(18,21) 1.087 -DE/DX = 0.0 ! ! R26 R(19,20) 1.0886 -DE/DX = 0.0 ! ! R27 R(26,27) 0.9781 -DE/DX = 0.0 ! ! A1 A(2,1,14) 113.6369 -DE/DX = 0.0 ! ! A2 A(2,1,25) 106.2679 -DE/DX = 0.0 ! ! A3 A(2,1,26) 109.2517 -DE/DX = 0.0 ! ! A4 A(14,1,25) 107.4943 -DE/DX = 0.0 ! ! A5 A(14,1,26) 110.3751 -DE/DX = 0.0 ! ! A6 A(25,1,26) 109.6752 -DE/DX = 0.0 ! ! A7 A(1,2,3) 104.9664 -DE/DX = 0.0 ! ! A8 A(1,2,9) 112.4602 -DE/DX = 0.0 ! ! A9 A(1,2,13) 108.0856 -DE/DX = 0.0 ! ! A10 A(3,2,9) 111.1835 -DE/DX = 0.0 ! ! A11 A(3,2,13) 111.6282 -DE/DX = 0.0 ! ! A12 A(9,2,13) 108.4874 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.2602 -DE/DX = 0.0 ! ! A14 A(2,3,8) 107.584 -DE/DX = 0.0 ! ! A15 A(4,3,8) 108.1416 -DE/DX = 0.0 ! ! A16 A(3,4,5) 108.7372 -DE/DX = 0.0 ! ! A17 A(3,4,6) 110.3356 -DE/DX = 0.0 ! ! A18 A(3,4,7) 113.8573 -DE/DX = 0.0 ! ! A19 A(5,4,6) 107.4959 -DE/DX = 0.0 ! ! A20 A(5,4,7) 108.2133 -DE/DX = 0.0 ! ! A21 A(6,4,7) 107.9963 -DE/DX = 0.0 ! ! A22 A(2,9,10) 111.5324 -DE/DX = 0.0 ! ! A23 A(2,9,11) 110.6038 -DE/DX = 0.0 ! ! A24 A(2,9,12) 109.9876 -DE/DX = 0.0 ! ! A25 A(10,9,11) 108.6122 -DE/DX = 0.0 ! ! A26 A(10,9,12) 107.7296 -DE/DX = 0.0 ! ! A27 A(11,9,12) 108.27 -DE/DX = 0.0 ! ! A28 A(1,14,15) 121.3043 -DE/DX = 0.0 ! ! A29 A(1,14,19) 119.8054 -DE/DX = 0.0 ! ! A30 A(15,14,19) 118.8879 -DE/DX = 0.0 ! ! A31 A(14,15,16) 120.3943 -DE/DX = 0.0 ! ! A32 A(14,15,24) 118.7725 -DE/DX = 0.0 ! ! A33 A(16,15,24) 120.8287 -DE/DX = 0.0 ! ! A34 A(15,16,17) 120.3891 -DE/DX = 0.0 ! ! A35 A(15,16,23) 119.6137 -DE/DX = 0.0 ! ! A36 A(17,16,23) 119.997 -DE/DX = 0.0 ! ! A37 A(16,17,18) 119.542 -DE/DX = 0.0 ! ! A38 A(16,17,22) 120.2791 -DE/DX = 0.0 ! ! A39 A(18,17,22) 120.1773 -DE/DX = 0.0 ! ! A40 A(17,18,19) 120.019 -DE/DX = 0.0 ! ! A41 A(17,18,21) 120.1639 -DE/DX = 0.0 ! ! A42 A(19,18,21) 119.815 -DE/DX = 0.0 ! ! A43 A(14,19,18) 120.764 -DE/DX = 0.0 ! ! A44 A(14,19,20) 119.6518 -DE/DX = 0.0 ! ! A45 A(18,19,20) 119.5824 -DE/DX = 0.0 ! ! A46 A(1,26,27) 103.8584 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -180.0009 -DE/DX = 0.0 ! ! D2 D(14,1,2,9) -58.9862 -DE/DX = 0.0 ! ! D3 D(14,1,2,13) 60.747 -DE/DX = 0.0 ! ! D4 D(25,1,2,3) 61.9947 -DE/DX = 0.0 ! ! D5 D(25,1,2,9) -176.9906 -DE/DX = 0.0 ! ! D6 D(25,1,2,13) -57.2574 -DE/DX = 0.0 ! ! D7 D(26,1,2,3) -56.2619 -DE/DX = 0.0 ! ! D8 D(26,1,2,9) 64.7528 -DE/DX = 0.0 ! ! D9 D(26,1,2,13) -175.514 -DE/DX = 0.0 ! ! D10 D(2,1,14,15) 105.7015 -DE/DX = 0.0 ! ! D11 D(2,1,14,19) -73.7344 -DE/DX = 0.0 ! ! D12 D(25,1,14,15) -137.0045 -DE/DX = 0.0 ! ! D13 D(25,1,14,19) 43.5596 -DE/DX = 0.0 ! ! D14 D(26,1,14,15) -17.4244 -DE/DX = 0.0 ! ! D15 D(26,1,14,19) 163.1397 -DE/DX = 0.0 ! ! D16 D(2,1,26,27) 35.351 -DE/DX = 0.0 ! ! D17 D(14,1,26,27) 160.9947 -DE/DX = 0.0 ! ! D18 D(25,1,26,27) -80.7528 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 178.9616 -DE/DX = 0.0 ! ! D20 D(1,2,3,8) -59.6678 -DE/DX = 0.0 ! ! D21 D(9,2,3,4) 57.1105 -DE/DX = 0.0 ! ! D22 D(9,2,3,8) 178.4811 -DE/DX = 0.0 ! ! D23 D(13,2,3,4) -64.1877 -DE/DX = 0.0 ! ! D24 D(13,2,3,8) 57.183 -DE/DX = 0.0 ! ! D25 D(1,2,9,10) 177.8431 -DE/DX = 0.0 ! ! D26 D(1,2,9,11) -61.1668 -DE/DX = 0.0 ! ! D27 D(1,2,9,12) 58.3795 -DE/DX = 0.0 ! ! D28 D(3,2,9,10) -64.7755 -DE/DX = 0.0 ! ! D29 D(3,2,9,11) 56.2146 -DE/DX = 0.0 ! ! D30 D(3,2,9,12) 175.761 -DE/DX = 0.0 ! ! D31 D(13,2,9,10) 58.3434 -DE/DX = 0.0 ! ! D32 D(13,2,9,11) 179.3335 -DE/DX = 0.0 ! ! D33 D(13,2,9,12) -61.1201 -DE/DX = 0.0 ! ! D34 D(2,3,4,5) 170.8922 -DE/DX = 0.0 ! ! D35 D(2,3,4,6) -71.4443 -DE/DX = 0.0 ! ! D36 D(2,3,4,7) 50.1688 -DE/DX = 0.0 ! ! D37 D(8,3,4,5) 49.8181 -DE/DX = 0.0 ! ! D38 D(8,3,4,6) 167.4816 -DE/DX = 0.0 ! ! D39 D(8,3,4,7) -70.9054 -DE/DX = 0.0 ! ! D40 D(1,14,15,16) -179.0385 -DE/DX = 0.0 ! ! D41 D(1,14,15,24) 1.727 -DE/DX = 0.0 ! ! D42 D(19,14,15,16) 0.4024 -DE/DX = 0.0 ! ! D43 D(19,14,15,24) -178.8321 -DE/DX = 0.0 ! ! D44 D(1,14,19,18) 178.7375 -DE/DX = 0.0 ! ! D45 D(1,14,19,20) -1.7635 -DE/DX = 0.0 ! ! D46 D(15,14,19,18) -0.712 -DE/DX = 0.0 ! ! D47 D(15,14,19,20) 178.787 -DE/DX = 0.0 ! ! D48 D(14,15,16,17) 0.133 -DE/DX = 0.0 ! ! D49 D(14,15,16,23) -179.6859 -DE/DX = 0.0 ! ! D50 D(24,15,16,17) 179.3516 -DE/DX = 0.0 ! ! D51 D(24,15,16,23) -0.4673 -DE/DX = 0.0 ! ! D52 D(15,16,17,18) -0.3669 -DE/DX = 0.0 ! ! D53 D(15,16,17,22) -179.9092 -DE/DX = 0.0 ! ! D54 D(23,16,17,18) 179.4514 -DE/DX = 0.0 ! ! D55 D(23,16,17,22) -0.0909 -DE/DX = 0.0 ! ! D56 D(16,17,18,19) 0.06 -DE/DX = 0.0 ! ! D57 D(16,17,18,21) -179.4101 -DE/DX = 0.0 ! ! D58 D(22,17,18,19) 179.6027 -DE/DX = 0.0 ! ! D59 D(22,17,18,21) 0.1326 -DE/DX = 0.0 ! ! D60 D(17,18,19,14) 0.4846 -DE/DX = 0.0 ! ! D61 D(17,18,19,20) -179.0147 -DE/DX = 0.0 ! ! D62 D(21,18,19,14) 179.9566 -DE/DX = 0.0 ! ! D63 D(21,18,19,20) 0.4573 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043896 -0.285739 -0.005842 2 6 0 -0.106139 0.016271 1.520309 3 7 0 1.293391 -0.064007 1.982144 4 6 0 1.523188 0.206426 3.401449 5 1 0 2.561137 -0.043331 3.643445 6 1 0 1.383058 1.269933 3.613168 7 1 0 0.863715 -0.365927 4.077747 8 1 0 1.631371 -1.004887 1.779288 9 6 0 -0.709166 1.389522 1.820099 10 1 0 -0.780629 1.570370 2.896907 11 1 0 -0.102391 2.182763 1.372153 12 1 0 -1.718163 1.453481 1.404079 13 1 0 -0.737684 -0.755730 1.997509 14 6 0 -1.396977 -0.253471 -0.687237 15 6 0 -1.769749 0.812537 -1.513084 16 6 0 -3.029155 0.832486 -2.115625 17 6 0 -3.932044 -0.209423 -1.898944 18 6 0 -3.565131 -1.279440 -1.079673 19 6 0 -2.304580 -1.301423 -0.483478 20 1 0 -2.019995 -2.146644 0.140772 21 1 0 -4.256873 -2.100990 -0.911678 22 1 0 -4.911384 -0.192794 -2.370057 23 1 0 -3.303708 1.664637 -2.759132 24 1 0 -1.058867 1.613031 -1.684813 25 1 0 0.353253 -1.315653 -0.102506 26 8 0 0.843127 0.627818 -0.627028 27 1 0 1.543690 0.765492 0.041489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556991 0.000000 3 N 2.406157 1.475947 0.000000 4 C 3.782540 2.495906 1.462998 0.000000 5 H 4.490239 3.409636 2.089863 1.094660 0.000000 6 H 4.189695 2.858222 2.108951 1.093393 1.764497 7 H 4.184004 2.761735 2.160400 1.104478 1.781552 8 H 2.551545 2.031939 1.020117 2.027410 2.294370 9 C 2.565763 1.529488 2.479765 2.980568 4.009057 10 H 3.523331 2.182929 2.794555 2.724422 3.785334 11 H 2.827683 2.171555 2.714456 3.265954 4.148330 12 H 2.795699 2.162800 3.421459 4.006368 5.056442 13 H 2.171554 1.105692 2.145689 2.829900 3.754842 14 C 1.515311 2.571435 3.794676 5.045415 5.870743 15 C 2.540976 3.550086 4.729458 5.946716 6.788142 16 C 3.822746 4.736058 6.023273 7.180102 8.073741 17 C 4.325200 5.136125 6.510696 7.617522 8.538563 18 C 3.813090 4.517012 5.870029 6.941126 7.833707 19 C 2.523974 3.253402 4.533860 5.658451 6.503036 20 H 2.718351 3.200652 4.325108 5.359394 6.138356 21 H 4.675987 5.256039 6.582472 7.572076 8.453896 22 H 5.412079 6.186198 7.580071 8.652940 9.592868 23 H 4.691583 5.590633 6.826509 7.961033 8.849099 24 H 2.730281 3.705420 4.668206 5.874998 6.651187 25 H 1.108059 2.149091 2.606961 3.995393 4.530530 26 O 1.416781 2.426139 2.736629 4.107149 4.651767 27 H 1.904667 2.338841 2.125291 3.406216 3.829292 6 7 8 9 10 6 H 0.000000 7 H 1.778086 0.000000 8 H 2.932505 2.506089 0.000000 9 C 2.758043 3.263822 3.348578 0.000000 10 H 2.298878 2.801338 3.701185 1.094225 0.000000 11 H 2.839360 3.840497 3.651412 1.094560 1.777613 12 H 3.811999 4.138217 4.171779 1.093269 1.766682 13 H 3.348315 2.654019 2.392096 2.152764 2.494294 14 C 5.342549 5.275267 3.977343 3.075587 4.068459 15 C 6.035550 6.291367 5.070539 3.545117 4.582650 16 C 7.244174 7.412725 6.345612 4.602451 5.543086 17 C 7.798858 7.664505 6.716677 5.174442 6.008266 18 C 7.280566 6.859167 5.937396 4.867091 5.629214 19 C 6.082192 5.631875 4.549698 3.884970 4.690055 20 H 5.942332 5.194855 4.161829 4.128303 4.790459 21 H 7.977856 7.356985 6.566137 5.677368 6.329966 22 H 8.806734 8.657709 7.790007 6.141642 6.921907 23 H 7.920087 8.260358 7.216552 5.270360 6.193996 24 H 5.843742 6.389029 5.107923 3.529398 4.590358 25 H 4.642412 4.317067 2.295933 3.484697 4.314081 26 O 4.322395 4.808624 3.012875 2.996370 3.992881 27 H 3.610700 4.246629 2.482313 2.937384 3.768780 11 12 13 14 15 11 H 0.000000 12 H 1.773017 0.000000 13 H 3.070734 2.488797 0.000000 14 C 3.442713 2.718538 2.809766 0.000000 15 C 3.603081 2.987192 3.981065 1.399055 0.000000 16 C 4.749083 3.806921 4.969018 2.425614 1.396265 17 C 5.575739 4.310044 5.068010 2.810114 2.422562 18 C 5.476210 4.129065 4.211624 2.430538 2.790629 19 C 4.520238 3.390613 2.984667 1.401237 2.411423 20 H 4.892573 3.827264 2.650743 2.158207 3.399208 21 H 6.389534 4.943890 4.760019 3.412141 3.877643 22 H 6.540170 5.210661 6.067314 3.897003 3.408074 23 H 5.252085 4.459918 5.921848 3.406980 2.152148 24 H 3.253380 3.162496 4.390180 2.143199 1.084267 25 H 3.823760 3.772090 2.431814 2.129189 3.320551 26 O 2.703439 3.371546 3.361750 2.407978 2.765201 27 H 2.547334 3.601343 3.368204 3.196380 3.660299 16 17 18 19 20 16 C 0.000000 17 C 1.395612 0.000000 18 C 2.412613 1.396699 0.000000 19 C 2.782532 2.417571 1.394604 0.000000 20 H 3.871040 3.401352 2.151505 1.088611 0.000000 21 H 3.400303 2.158294 1.087048 2.152698 2.472520 22 H 2.158408 1.086891 2.158307 3.403479 4.299061 23 H 1.087178 2.155650 3.399488 3.869673 4.958147 24 H 2.162610 3.409154 3.874783 3.389550 4.288552 25 H 4.484176 4.776474 4.038552 2.685036 2.526270 26 O 4.153598 5.012085 4.824444 3.694677 4.060126 27 H 5.056534 5.890620 5.615942 4.399649 4.603287 21 22 23 24 25 21 H 0.000000 22 H 2.489270 0.000000 23 H 4.301343 2.487177 0.000000 24 H 4.961746 4.309577 2.489204 0.000000 25 H 4.746027 5.841148 5.414162 3.615932 0.000000 26 O 5.791150 6.068439 4.776725 2.388961 2.071757 27 H 6.540014 6.957144 5.670027 3.236007 2.401882 26 27 26 O 0.000000 27 H 0.978089 0.000000 Stoichiometry C10H15NO Framework group C1[X(C10H15NO)] Deg. of freedom 75 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 0.517491 0.275613 -0.815756 2 6 0 1.533656 -0.423145 0.134701 3 7 0 2.861075 -0.107948 -0.428352 4 6 0 4.015061 -0.634348 0.300747 5 1 0 4.914962 -0.472491 -0.301134 6 1 0 4.147965 -0.094782 1.242401 7 1 0 3.943679 -1.711968 0.532073 8 1 0 2.889061 -0.479257 -1.378080 9 6 0 1.415282 0.066868 1.578725 10 1 0 2.109391 -0.460626 2.240004 11 1 0 1.622171 1.139978 1.639514 12 1 0 0.402436 -0.108538 1.951034 13 1 0 1.330375 -1.509819 0.115427 14 6 0 -0.929160 0.074849 -0.411945 15 6 0 -1.669811 1.106320 0.175302 16 6 0 -2.995679 0.894391 0.558339 17 6 0 -3.596893 -0.349753 0.362430 18 6 0 -2.865324 -1.382840 -0.227745 19 6 0 -1.543101 -1.168133 -0.615753 20 1 0 -0.984593 -1.973411 -1.089748 21 1 0 -3.326595 -2.353049 -0.393864 22 1 0 -4.629560 -0.512320 0.659923 23 1 0 -3.561061 1.706372 1.008878 24 1 0 -1.198922 2.073010 0.314611 25 1 0 0.653041 -0.190494 -1.811830 26 8 0 0.821608 1.657359 -0.890307 27 1 0 1.798133 1.685221 -0.842553 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1605859 0.4937849 0.4684971 ********************************************************************** 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) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13012 -14.33358 -10.23450 -10.21833 -10.21076 Alpha occ. eigenvalues -- -10.18736 -10.18442 -10.18362 -10.18246 -10.18183 Alpha occ. eigenvalues -- -10.17676 -10.17154 -1.01173 -0.90883 -0.84597 Alpha occ. eigenvalues -- -0.77178 -0.73704 -0.73552 -0.68709 -0.65738 Alpha occ. eigenvalues -- -0.59961 -0.58651 -0.56026 -0.50881 -0.50336 Alpha occ. eigenvalues -- -0.48444 -0.47322 -0.45756 -0.44058 -0.42378 Alpha occ. eigenvalues -- -0.41367 -0.41083 -0.40196 -0.39393 -0.37560 Alpha occ. eigenvalues -- -0.36647 -0.35730 -0.34763 -0.34196 -0.33273 Alpha occ. eigenvalues -- -0.30996 -0.26383 -0.24319 -0.23903 -0.23099 Alpha virt. eigenvalues -- 0.00393 0.00794 0.07259 0.10112 0.10955 Alpha virt. eigenvalues -- 0.11944 0.12785 0.14342 0.15272 0.15795 Alpha virt. eigenvalues -- 0.16275 0.16588 0.17327 0.17990 0.18349 Alpha virt. eigenvalues -- 0.19731 0.20135 0.20774 0.21801 0.22207 Alpha virt. eigenvalues -- 0.24991 0.25757 0.28158 0.30185 0.31331 Alpha virt. eigenvalues -- 0.32864 0.34882 0.36728 0.47734 0.49789 Alpha virt. eigenvalues -- 0.51345 0.52109 0.54348 0.54933 0.55614 Alpha virt. eigenvalues -- 0.56308 0.57380 0.58462 0.60076 0.60314 Alpha virt. eigenvalues -- 0.61032 0.61689 0.62545 0.62574 0.64116 Alpha virt. eigenvalues -- 0.64435 0.66423 0.67727 0.72349 0.72509 Alpha virt. eigenvalues -- 0.75031 0.76607 0.78271 0.79886 0.81843 Alpha virt. eigenvalues -- 0.82641 0.83712 0.84678 0.84704 0.85737 Alpha virt. eigenvalues -- 0.86120 0.88484 0.89060 0.89316 0.90549 Alpha virt. eigenvalues -- 0.92153 0.92664 0.94678 0.94823 0.96095 Alpha virt. eigenvalues -- 0.96629 0.99100 1.00335 1.02397 1.03653 Alpha virt. eigenvalues -- 1.05986 1.09658 1.11963 1.12990 1.15308 Alpha virt. eigenvalues -- 1.16938 1.19508 1.20436 1.25087 1.28691 Alpha virt. eigenvalues -- 1.30983 1.32519 1.37191 1.40805 1.43907 Alpha virt. eigenvalues -- 1.45826 1.46062 1.46872 1.49302 1.50033 Alpha virt. eigenvalues -- 1.50421 1.52208 1.58759 1.65135 1.69565 Alpha virt. eigenvalues -- 1.72811 1.74624 1.77488 1.80363 1.83778 Alpha virt. eigenvalues -- 1.84834 1.88017 1.88741 1.90432 1.91608 Alpha virt. eigenvalues -- 1.94451 1.96596 1.98241 1.98966 2.03002 Alpha virt. eigenvalues -- 2.04747 2.06844 2.07250 2.11504 2.12609 Alpha virt. eigenvalues -- 2.15031 2.15497 2.17075 2.17483 2.18330 Alpha virt. eigenvalues -- 2.23688 2.26805 2.29060 2.30984 2.31714 Alpha virt. eigenvalues -- 2.32801 2.34029 2.35539 2.39684 2.43024 Alpha virt. eigenvalues -- 2.48491 2.51994 2.56502 2.58102 2.60987 Alpha virt. eigenvalues -- 2.61589 2.66804 2.69656 2.72647 2.73972 Alpha virt. eigenvalues -- 2.75334 2.76084 2.82271 2.85068 2.94117 Alpha virt. eigenvalues -- 2.97691 3.08964 3.42013 3.90976 3.93210 Alpha virt. eigenvalues -- 4.10048 4.12744 4.17871 4.22934 4.26168 Alpha virt. eigenvalues -- 4.34304 4.37393 4.47665 4.61378 4.71863 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.929490 0.329968 -0.048849 0.004846 -0.000166 0.000128 2 C 0.329968 5.000934 0.279597 -0.040492 0.004908 -0.004557 3 N -0.048849 0.279597 6.936287 0.313226 -0.032366 -0.040970 4 C 0.004846 -0.040492 0.313226 4.949046 0.379715 0.386776 5 H -0.000166 0.004908 -0.032366 0.379715 0.564314 -0.026831 6 H 0.000128 -0.004557 -0.040970 0.386776 -0.026831 0.555732 7 H -0.000193 -0.006194 -0.045923 0.360243 -0.036673 -0.045065 8 H -0.001909 -0.040245 0.298655 -0.040359 -0.004925 0.005824 9 C -0.030368 0.351326 -0.062216 -0.005120 0.000208 0.004531 10 H 0.004325 -0.028017 -0.003966 0.002898 0.000008 0.000411 11 H -0.008805 -0.033253 0.000676 -0.001051 -0.000041 0.000089 12 H -0.007578 -0.027325 0.003988 0.000041 -0.000002 -0.000106 13 H -0.043448 0.347549 -0.051922 -0.004221 -0.000156 -0.000873 14 C 0.338934 -0.031962 0.004707 -0.000116 0.000001 0.000002 15 C -0.049645 -0.005169 -0.000062 -0.000002 0.000000 0.000000 16 C 0.006811 -0.000082 0.000000 0.000000 0.000000 0.000000 17 C 0.000356 0.000023 0.000000 0.000000 0.000000 0.000000 18 C 0.005547 0.000028 0.000001 0.000000 0.000000 0.000000 19 C -0.055375 -0.002328 0.000068 -0.000002 0.000000 0.000000 20 H -0.008752 -0.000043 -0.000090 0.000001 0.000000 0.000000 21 H -0.000169 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000008 0.000000 0.000000 0.000000 0.000000 0.000000 23 H -0.000184 0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.014746 0.000314 -0.000004 0.000000 0.000000 0.000000 25 H 0.355575 -0.061854 -0.009137 -0.000220 0.000001 0.000000 26 O 0.244556 -0.040074 -0.019774 0.000312 0.000005 0.000047 27 H -0.038740 -0.015280 0.052089 -0.000934 -0.000041 -0.000362 7 8 9 10 11 12 1 C -0.000193 -0.001909 -0.030368 0.004325 -0.008805 -0.007578 2 C -0.006194 -0.040245 0.351326 -0.028017 -0.033253 -0.027325 3 N -0.045923 0.298655 -0.062216 -0.003966 0.000676 0.003988 4 C 0.360243 -0.040359 -0.005120 0.002898 -0.001051 0.000041 5 H -0.036673 -0.004925 0.000208 0.000008 -0.000041 -0.000002 6 H -0.045065 0.005824 0.004531 0.000411 0.000089 -0.000106 7 H 0.639531 -0.003489 -0.001986 0.000504 0.000321 0.000028 8 H -0.003489 0.475554 0.007625 -0.000097 -0.000016 -0.000192 9 C -0.001986 0.007625 5.157213 0.367433 0.365506 0.368603 10 H 0.000504 -0.000097 0.367433 0.575308 -0.030999 -0.028122 11 H 0.000321 -0.000016 0.365506 -0.030999 0.556557 -0.025017 12 H 0.000028 -0.000192 0.368603 -0.028122 -0.025017 0.537293 13 H 0.009830 -0.004722 -0.054255 -0.003924 0.006492 -0.000212 14 C 0.000015 0.000019 -0.012618 0.000157 -0.001052 0.008032 15 C 0.000000 0.000009 0.001079 0.000022 0.000395 0.003054 16 C 0.000000 0.000000 -0.000084 0.000003 0.000014 0.000042 17 C 0.000000 0.000000 0.000014 0.000000 0.000000 -0.000048 18 C 0.000000 0.000000 -0.000007 -0.000002 0.000000 -0.000100 19 C 0.000000 -0.000028 -0.001199 0.000009 0.000117 0.001190 20 H 0.000002 0.000003 0.000092 0.000001 0.000003 0.000016 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 -0.000001 0.000000 0.000000 -0.000001 24 H 0.000000 0.000000 0.000225 0.000007 0.000369 0.000053 25 H -0.000022 0.009037 0.007223 -0.000124 0.000316 0.000140 26 O -0.000021 0.000227 -0.004370 0.000161 0.010058 -0.000036 27 H 0.000218 -0.002406 -0.003009 -0.000153 0.003011 0.000086 13 14 15 16 17 18 1 C -0.043448 0.338934 -0.049645 0.006811 0.000356 0.005547 2 C 0.347549 -0.031962 -0.005169 -0.000082 0.000023 0.000028 3 N -0.051922 0.004707 -0.000062 0.000000 0.000000 0.000001 4 C -0.004221 -0.000116 -0.000002 0.000000 0.000000 0.000000 5 H -0.000156 0.000001 0.000000 0.000000 0.000000 0.000000 6 H -0.000873 0.000002 0.000000 0.000000 0.000000 0.000000 7 H 0.009830 0.000015 0.000000 0.000000 0.000000 0.000000 8 H -0.004722 0.000019 0.000009 0.000000 0.000000 0.000000 9 C -0.054255 -0.012618 0.001079 -0.000084 0.000014 -0.000007 10 H -0.003924 0.000157 0.000022 0.000003 0.000000 -0.000002 11 H 0.006492 -0.001052 0.000395 0.000014 0.000000 0.000000 12 H -0.000212 0.008032 0.003054 0.000042 -0.000048 -0.000100 13 H 0.679317 -0.003290 0.000022 0.000000 0.000002 -0.000058 14 C -0.003290 4.756366 0.544505 -0.019148 -0.034560 -0.011873 15 C 0.000022 0.544505 4.967661 0.500332 -0.033812 -0.045671 16 C 0.000000 -0.019148 0.500332 4.900270 0.546975 -0.025631 17 C 0.000002 -0.034560 -0.033812 0.546975 4.854962 0.549268 18 C -0.000058 -0.011873 -0.045671 -0.025631 0.549268 4.866252 19 C 0.004647 0.510625 -0.044474 -0.047027 -0.036271 0.524218 20 H 0.002593 -0.051079 0.006429 0.000346 0.004888 -0.046137 21 H -0.000001 0.003551 0.000826 0.004616 -0.043204 0.356673 22 H 0.000000 0.000683 0.004437 -0.043356 0.358807 -0.043433 23 H 0.000000 0.003481 -0.040248 0.357464 -0.044149 0.004591 24 H -0.000001 -0.036164 0.354727 -0.048297 0.004445 0.000231 25 H -0.000504 -0.059020 0.005429 -0.000094 0.000014 -0.000100 26 O 0.003418 -0.043089 -0.002435 0.000479 0.000001 -0.000073 27 H 0.001754 0.006034 0.000085 0.000003 0.000000 0.000005 19 20 21 22 23 24 1 C -0.055375 -0.008752 -0.000169 0.000008 -0.000184 -0.014746 2 C -0.002328 -0.000043 0.000000 0.000000 0.000000 0.000314 3 N 0.000068 -0.000090 0.000000 0.000000 0.000000 -0.000004 4 C -0.000002 0.000001 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000002 0.000000 0.000000 0.000000 0.000000 8 H -0.000028 0.000003 0.000000 0.000000 0.000000 0.000000 9 C -0.001199 0.000092 0.000000 0.000000 -0.000001 0.000225 10 H 0.000009 0.000001 0.000000 0.000000 0.000000 0.000007 11 H 0.000117 0.000003 0.000000 0.000000 0.000000 0.000369 12 H 0.001190 0.000016 -0.000001 0.000000 -0.000001 0.000053 13 H 0.004647 0.002593 -0.000001 0.000000 0.000000 -0.000001 14 C 0.510625 -0.051079 0.003551 0.000683 0.003481 -0.036164 15 C -0.044474 0.006429 0.000826 0.004437 -0.040248 0.354727 16 C -0.047027 0.000346 0.004616 -0.043356 0.357464 -0.048297 17 C -0.036271 0.004888 -0.043204 0.358807 -0.044149 0.004445 18 C 0.524218 -0.046137 0.356673 -0.043433 0.004591 0.000231 19 C 5.001055 0.354049 -0.040530 0.004817 0.000946 0.006916 20 H 0.354049 0.621240 -0.005727 -0.000184 0.000019 -0.000158 21 H -0.040530 -0.005727 0.603800 -0.005560 -0.000190 0.000016 22 H 0.004817 -0.000184 -0.005560 0.603831 -0.005640 -0.000158 23 H 0.000946 0.000019 -0.000190 -0.005640 0.601078 -0.004855 24 H 0.006916 -0.000158 0.000016 -0.000158 -0.004855 0.566706 25 H -0.003834 0.005192 -0.000002 0.000000 0.000003 0.000515 26 O 0.002550 0.000065 0.000000 0.000000 0.000000 0.016291 27 H -0.000153 -0.000007 0.000000 0.000000 0.000000 -0.000518 25 26 27 1 C 0.355575 0.244556 -0.038740 2 C -0.061854 -0.040074 -0.015280 3 N -0.009137 -0.019774 0.052089 4 C -0.000220 0.000312 -0.000934 5 H 0.000001 0.000005 -0.000041 6 H 0.000000 0.000047 -0.000362 7 H -0.000022 -0.000021 0.000218 8 H 0.009037 0.000227 -0.002406 9 C 0.007223 -0.004370 -0.003009 10 H -0.000124 0.000161 -0.000153 11 H 0.000316 0.010058 0.003011 12 H 0.000140 -0.000036 0.000086 13 H -0.000504 0.003418 0.001754 14 C -0.059020 -0.043089 0.006034 15 C 0.005429 -0.002435 0.000085 16 C -0.000094 0.000479 0.000003 17 C 0.000014 0.000001 0.000000 18 C -0.000100 -0.000073 0.000005 19 C -0.003834 0.002550 -0.000153 20 H 0.005192 0.000065 -0.000007 21 H -0.000002 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 23 H 0.000003 0.000000 0.000000 24 H 0.000515 0.016291 -0.000518 25 H 0.688546 -0.044879 -0.000708 26 O -0.044879 8.302662 0.225095 27 H -0.000708 0.225095 0.368565 Mulliken charges: 1 1 C 0.088382 2 C 0.022228 3 N -0.574016 4 C -0.304588 5 H 0.152041 6 H 0.165226 7 H 0.128875 8 H 0.301434 9 C -0.455847 10 H 0.144157 11 H 0.156311 12 H 0.166178 13 H 0.111961 14 C 0.126859 15 C -0.167497 16 C -0.133636 17 C -0.127711 18 C -0.133727 19 C -0.179986 20 H 0.117237 21 H 0.125902 22 H 0.125748 23 H 0.127687 24 H 0.154085 25 H 0.108508 26 O -0.651177 27 H 0.405366 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.196890 2 C 0.134189 3 N -0.272581 4 C 0.141554 9 C 0.010799 14 C 0.126859 15 C -0.013412 16 C -0.005949 17 C -0.001963 18 C -0.007825 19 C -0.062749 26 O -0.245812 Electronic spatial extent (au): = 2552.2033 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6652 Y= -2.0502 Z= 0.2856 Tot= 2.6567 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.4204 YY= -72.6733 ZZ= -73.3432 XY= -1.6168 XZ= -2.9792 YZ= 4.0599 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.3919 YY= -2.8610 ZZ= -3.5309 XY= -1.6168 XZ= -2.9792 YZ= 4.0599 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.0394 YYY= 1.9182 ZZZ= -6.2914 XYY= -0.9273 XXY= -4.4864 XXZ= 2.6922 XZZ= 15.3802 YZZ= -0.4429 YYZ= 0.9213 XYZ= -2.0393 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2440.7317 YYYY= -455.1296 ZZZZ= -340.2881 XXXY= 0.5964 XXXZ= -60.2416 YYYX= 14.8048 YYYZ= 10.4072 ZZZX= -13.2006 ZZZY= -1.7363 XXYY= -491.2845 XXZZ= -489.5793 YYZZ= -137.5925 XXYZ= 12.4623 YYXZ= -4.7043 ZZXY= -4.3773 N-N= 7.045269213052D+02 E-N=-2.616756806940D+03 KE= 5.150726454697D+02 B after Tr= 0.069291 0.082110 0.076377 Rot= 0.999952 -0.001188 0.009630 0.001126 Ang= -1.12 deg. Final structure in terms of initial Z-matrix: C C,1,B1 N,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 H,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,2,D3,0 H,4,B6,3,A5,2,D4,0 H,3,B7,2,A6,1,D5,0 C,2,B8,1,A7,3,D6,0 H,9,B9,2,A8,1,D7,0 H,9,B10,2,A9,1,D8,0 H,9,B11,2,A10,1,D9,0 H,2,B12,1,A11,3,D10,0 C,1,B13,2,A12,3,D11,0 C,14,B14,1,A13,2,D12,0 C,15,B15,14,A14,1,D13,0 C,16,B16,15,A15,14,D14,0 C,17,B17,16,A16,15,D15,0 C,14,B18,15,A17,16,D16,0 H,19,B19,14,A18,15,D17,0 H,18,B20,19,A19,14,D18,0 H,17,B21,16,A20,15,D19,0 H,16,B22,17,A21,18,D20,0 H,15,B23,16,A22,17,D21,0 H,1,B24,2,A23,3,D22,0 O,1,B25,2,A24,3,D23,0 H,26,B26,1,A25,2,D24,0 Variables: B1=1.55699127 B2=1.4759472 B3=1.46299847 B4=1.09465962 B5=1.09339282 B6=1.10447809 B7=1.0201168 B8=1.52948758 B9=1.094225 B10=1.09456036 B11=1.0932695 B12=1.10569178 B13=1.51531095 B14=1.39905517 B15=1.39626519 B16=1.39561243 B17=1.39669901 B18=1.40123725 B19=1.0886113 B20=1.08704754 B21=1.08689085 B22=1.08717766 B23=1.08426662 B24=1.10805852 B25=1.41678069 B26=0.97808866 A1=104.96641225 A2=116.26019326 A3=108.73716184 A4=110.33555411 A5=113.85726943 A6=107.58401552 A7=112.46021001 A8=111.53244836 A9=110.6038196 A10=109.98759921 A11=108.08564664 A12=113.63689105 A13=121.30427226 A14=120.39430371 A15=120.38905593 A16=119.54199041 A17=118.88793191 A18=119.65175625 A19=119.8150297 A20=120.27907983 A21=119.99696772 A22=120.8287151 A23=106.26787365 A24=109.2516924 A25=103.85836592 D1=178.96158664 D2=170.89221329 D3=-71.4442695 D4=50.1687795 D5=-59.66777927 D6=121.01469647 D7=177.84306091 D8=-61.16683968 D9=58.37954934 D10=-119.25210286 D11=179.99907639 D12=105.70152544 D13=-179.03850401 D14=0.13302873 D15=-0.36692074 D16=0.40244044 D17=178.78697484 D18=179.95661233 D19=-179.909152 D20=179.45135523 D21=179.3516277 D22=61.99466852 D23=-56.26189236 D24=35.35095702 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C10H15N1O1\BESSELMAN\20-May- 2019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C10H15ON (R,S)-e phedrine\\0,1\C,-0.0469174453,-0.2839584691,-0.0242572941\C,-0.1091606 887,0.018051607,1.5018939136\N,1.2903691818,-0.0622262058,1.96372912\C ,1.5201659444,0.2082067318,3.3830331731\H,2.5581152719,-0.0415507041,3 .6250292594\H,1.3800368351,1.2717134709,3.5947525793\H,0.860693434,-0. 364146072,4.0593320239\H,1.6283497019,-1.0031069873,1.7608725049\C,-0. 7121873561,1.3913022963,1.8016832503\H,-0.7836510931,1.5721501497,2.87 84911859\H,-0.1054126654,2.1845434805,1.3537376394\H,-1.7211846109,1.4 55261522,1.3856640774\H,-0.7407057902,-0.7539495452,1.9790933746\C,-1. 3999981854,-0.2516903208,-0.7056518607\C,-1.7727707425,0.8143171212,-1 .5314993818\C,-3.0321767245,0.8342668913,-2.1340398837\C,-3.9350658398 ,-0.2076422871,-1.9173590713\C,-3.5681530063,-1.2776599387,-1.09808785 62\C,-2.3076015234,-1.2996427738,-0.5018930039\H,-2.023016938,-2.14486 39694,0.1223563915\H,-4.2598943221,-2.099209842,-0.9300936311\H,-4.914 4060308,-0.1910136555,-2.3884726446\H,-3.3067298765,1.6664173353,-2.77 75470492\H,-1.0618890462,1.6148110675,-1.703228113\H,0.3502315687,-1.3 138722552,-0.1209213595\O,0.8401048978,0.629598895,-0.6454431145\H,1.5 406684759,0.7672724556,0.0230732277\\Version=EM64L-G09RevD.01\State=1- A\HF=-520.0561668\RMSD=8.547e-09\RMSF=7.168e-06\Dipole=0.0543883,-0.41 16446,0.9591987\Quadrupole=0.8592782,0.2328195,-1.0920978,-1.1616586,5 .1989435,-1.7579167\PG=C01 [X(C10H15N1O1)]\\@ IF YOU'RE NOT PART OF THE SOLUTION, THEN YOU'RE PART OF THE PRECIPITATE. Job cpu time: 0 days 1 hours 23 minutes 23.4 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon May 20 07:26:52 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-13362/379058/Gau-26602.chk" ------------------------ C10H15ON (R,S)-ephedrine ------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0438958397,-0.2857389603,-0.0058419661 C,0,-0.1061390831,0.0162711157,1.5203092416 N,0,1.2933907875,-0.064006697,1.982144448 C,0,1.5231875501,0.2064262406,3.4014485011 H,0,2.5611368776,-0.0433311953,3.6434445874 H,0,1.3830584407,1.2699329797,3.6131679073 H,0,0.8637150397,-0.3659265632,4.0777473519 H,0,1.6313713075,-1.0048874786,1.7792878329 C,0,-0.7091657504,1.3895218051,1.8200985783 H,0,-0.7806294875,1.5703696585,2.8969065139 H,0,-0.1023910597,2.1827629893,1.3721529674 H,0,-1.7181630053,1.4534810308,1.4040794054 H,0,-0.7376841846,-0.7557300364,1.9975087025 C,0,-1.3969765797,-0.253470812,-0.6872365328 C,0,-1.7697491369,0.8125366299,-1.5130840538 C,0,-3.0291551188,0.8324864,-2.1156245557 C,0,-3.9320442341,-0.2094227784,-1.8989437433 C,0,-3.5651314007,-1.2794404299,-1.0796725282 C,0,-2.3045799177,-1.301423265,-0.4834776759 H,0,-2.0199953323,-2.1466444607,0.1407717195 H,0,-4.2568727164,-2.1009903332,-0.9116783031 H,0,-4.9113844252,-0.1927941467,-2.3700573166 H,0,-3.3037082708,1.664636844,-2.7591317212 H,0,-1.0588674405,1.6130305763,-1.684812785 H,0,0.3532531744,-1.3156527464,-0.1025060315 O,0,0.8431265035,0.6278184037,-0.6270277865 H,0,1.5436900816,0.7654919644,0.0414885557 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.557 calculate D2E/DX2 analytically ! ! R2 R(1,14) 1.5153 calculate D2E/DX2 analytically ! ! R3 R(1,25) 1.1081 calculate D2E/DX2 analytically ! ! R4 R(1,26) 1.4168 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4759 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.5295 calculate D2E/DX2 analytically ! ! R7 R(2,13) 1.1057 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.463 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.0201 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.0947 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0934 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.1045 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0942 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.0946 calculate D2E/DX2 analytically ! ! R15 R(9,12) 1.0933 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.3991 calculate D2E/DX2 analytically ! ! R17 R(14,19) 1.4012 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.3963 calculate D2E/DX2 analytically ! ! R19 R(15,24) 1.0843 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.3956 calculate D2E/DX2 analytically ! ! R21 R(16,23) 1.0872 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.3967 calculate D2E/DX2 analytically ! ! R23 R(17,22) 1.0869 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.3946 calculate D2E/DX2 analytically ! ! R25 R(18,21) 1.087 calculate D2E/DX2 analytically ! ! R26 R(19,20) 1.0886 calculate D2E/DX2 analytically ! ! R27 R(26,27) 0.9781 calculate D2E/DX2 analytically ! ! A1 A(2,1,14) 113.6369 calculate D2E/DX2 analytically ! ! A2 A(2,1,25) 106.2679 calculate D2E/DX2 analytically ! ! A3 A(2,1,26) 109.2517 calculate D2E/DX2 analytically ! ! A4 A(14,1,25) 107.4943 calculate D2E/DX2 analytically ! ! A5 A(14,1,26) 110.3751 calculate D2E/DX2 analytically ! ! A6 A(25,1,26) 109.6752 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 104.9664 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 112.4602 calculate D2E/DX2 analytically ! ! A9 A(1,2,13) 108.0856 calculate D2E/DX2 analytically ! ! A10 A(3,2,9) 111.1835 calculate D2E/DX2 analytically ! ! A11 A(3,2,13) 111.6282 calculate D2E/DX2 analytically ! ! A12 A(9,2,13) 108.4874 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 116.2602 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 107.584 calculate D2E/DX2 analytically ! ! A15 A(4,3,8) 108.1416 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 108.7372 calculate D2E/DX2 analytically ! ! A17 A(3,4,6) 110.3356 calculate D2E/DX2 analytically ! ! A18 A(3,4,7) 113.8573 calculate D2E/DX2 analytically ! ! A19 A(5,4,6) 107.4959 calculate D2E/DX2 analytically ! ! A20 A(5,4,7) 108.2133 calculate D2E/DX2 analytically ! ! A21 A(6,4,7) 107.9963 calculate D2E/DX2 analytically ! ! A22 A(2,9,10) 111.5324 calculate D2E/DX2 analytically ! ! A23 A(2,9,11) 110.6038 calculate D2E/DX2 analytically ! ! A24 A(2,9,12) 109.9876 calculate D2E/DX2 analytically ! ! A25 A(10,9,11) 108.6122 calculate D2E/DX2 analytically ! ! A26 A(10,9,12) 107.7296 calculate D2E/DX2 analytically ! ! A27 A(11,9,12) 108.27 calculate D2E/DX2 analytically ! ! A28 A(1,14,15) 121.3043 calculate D2E/DX2 analytically ! ! A29 A(1,14,19) 119.8054 calculate D2E/DX2 analytically ! ! A30 A(15,14,19) 118.8879 calculate D2E/DX2 analytically ! ! A31 A(14,15,16) 120.3943 calculate D2E/DX2 analytically ! ! A32 A(14,15,24) 118.7725 calculate D2E/DX2 analytically ! ! A33 A(16,15,24) 120.8287 calculate D2E/DX2 analytically ! ! A34 A(15,16,17) 120.3891 calculate D2E/DX2 analytically ! ! A35 A(15,16,23) 119.6137 calculate D2E/DX2 analytically ! ! A36 A(17,16,23) 119.997 calculate D2E/DX2 analytically ! ! A37 A(16,17,18) 119.542 calculate D2E/DX2 analytically ! ! A38 A(16,17,22) 120.2791 calculate D2E/DX2 analytically ! ! A39 A(18,17,22) 120.1773 calculate D2E/DX2 analytically ! ! A40 A(17,18,19) 120.019 calculate D2E/DX2 analytically ! ! A41 A(17,18,21) 120.1639 calculate D2E/DX2 analytically ! ! A42 A(19,18,21) 119.815 calculate D2E/DX2 analytically ! ! A43 A(14,19,18) 120.764 calculate D2E/DX2 analytically ! ! A44 A(14,19,20) 119.6518 calculate D2E/DX2 analytically ! ! A45 A(18,19,20) 119.5824 calculate D2E/DX2 analytically ! ! A46 A(1,26,27) 103.8584 calculate D2E/DX2 analytically ! ! D1 D(14,1,2,3) 179.9991 calculate D2E/DX2 analytically ! ! D2 D(14,1,2,9) -58.9862 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,13) 60.747 calculate D2E/DX2 analytically ! ! D4 D(25,1,2,3) 61.9947 calculate D2E/DX2 analytically ! ! D5 D(25,1,2,9) -176.9906 calculate D2E/DX2 analytically ! ! D6 D(25,1,2,13) -57.2574 calculate D2E/DX2 analytically ! ! D7 D(26,1,2,3) -56.2619 calculate D2E/DX2 analytically ! ! D8 D(26,1,2,9) 64.7528 calculate D2E/DX2 analytically ! ! D9 D(26,1,2,13) -175.514 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,15) 105.7015 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,19) -73.7344 calculate D2E/DX2 analytically ! ! D12 D(25,1,14,15) -137.0045 calculate D2E/DX2 analytically ! ! D13 D(25,1,14,19) 43.5596 calculate D2E/DX2 analytically ! ! D14 D(26,1,14,15) -17.4244 calculate D2E/DX2 analytically ! ! D15 D(26,1,14,19) 163.1397 calculate D2E/DX2 analytically ! ! D16 D(2,1,26,27) 35.351 calculate D2E/DX2 analytically ! ! D17 D(14,1,26,27) 160.9947 calculate D2E/DX2 analytically ! ! D18 D(25,1,26,27) -80.7528 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 178.9616 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,8) -59.6678 calculate D2E/DX2 analytically ! ! D21 D(9,2,3,4) 57.1105 calculate D2E/DX2 analytically ! ! D22 D(9,2,3,8) 178.4811 calculate D2E/DX2 analytically ! ! D23 D(13,2,3,4) -64.1877 calculate D2E/DX2 analytically ! ! D24 D(13,2,3,8) 57.183 calculate D2E/DX2 analytically ! ! D25 D(1,2,9,10) 177.8431 calculate D2E/DX2 analytically ! ! D26 D(1,2,9,11) -61.1668 calculate D2E/DX2 analytically ! ! D27 D(1,2,9,12) 58.3795 calculate D2E/DX2 analytically ! ! D28 D(3,2,9,10) -64.7755 calculate D2E/DX2 analytically ! ! D29 D(3,2,9,11) 56.2146 calculate D2E/DX2 analytically ! ! D30 D(3,2,9,12) 175.761 calculate D2E/DX2 analytically ! ! D31 D(13,2,9,10) 58.3434 calculate D2E/DX2 analytically ! ! D32 D(13,2,9,11) 179.3335 calculate D2E/DX2 analytically ! ! D33 D(13,2,9,12) -61.1201 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,5) 170.8922 calculate D2E/DX2 analytically ! ! D35 D(2,3,4,6) -71.4443 calculate D2E/DX2 analytically ! ! D36 D(2,3,4,7) 50.1688 calculate D2E/DX2 analytically ! ! D37 D(8,3,4,5) 49.8181 calculate D2E/DX2 analytically ! ! D38 D(8,3,4,6) 167.4816 calculate D2E/DX2 analytically ! ! D39 D(8,3,4,7) -70.9054 calculate D2E/DX2 analytically ! ! D40 D(1,14,15,16) -179.0385 calculate D2E/DX2 analytically ! ! D41 D(1,14,15,24) 1.727 calculate D2E/DX2 analytically ! ! D42 D(19,14,15,16) 0.4024 calculate D2E/DX2 analytically ! ! D43 D(19,14,15,24) -178.8321 calculate D2E/DX2 analytically ! ! D44 D(1,14,19,18) 178.7375 calculate D2E/DX2 analytically ! ! D45 D(1,14,19,20) -1.7635 calculate D2E/DX2 analytically ! ! D46 D(15,14,19,18) -0.712 calculate D2E/DX2 analytically ! ! D47 D(15,14,19,20) 178.787 calculate D2E/DX2 analytically ! ! D48 D(14,15,16,17) 0.133 calculate D2E/DX2 analytically ! ! D49 D(14,15,16,23) -179.6859 calculate D2E/DX2 analytically ! ! D50 D(24,15,16,17) 179.3516 calculate D2E/DX2 analytically ! ! D51 D(24,15,16,23) -0.4673 calculate D2E/DX2 analytically ! ! D52 D(15,16,17,18) -0.3669 calculate D2E/DX2 analytically ! ! D53 D(15,16,17,22) -179.9092 calculate D2E/DX2 analytically ! ! D54 D(23,16,17,18) 179.4514 calculate D2E/DX2 analytically ! ! D55 D(23,16,17,22) -0.0909 calculate D2E/DX2 analytically ! ! D56 D(16,17,18,19) 0.06 calculate D2E/DX2 analytically ! ! D57 D(16,17,18,21) -179.4101 calculate D2E/DX2 analytically ! ! D58 D(22,17,18,19) 179.6027 calculate D2E/DX2 analytically ! ! D59 D(22,17,18,21) 0.1326 calculate D2E/DX2 analytically ! ! D60 D(17,18,19,14) 0.4846 calculate D2E/DX2 analytically ! ! D61 D(17,18,19,20) -179.0147 calculate D2E/DX2 analytically ! ! D62 D(21,18,19,14) 179.9566 calculate D2E/DX2 analytically ! ! D63 D(21,18,19,20) 0.4573 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 -0.043896 -0.285739 -0.005842 2 6 0 -0.106139 0.016271 1.520309 3 7 0 1.293391 -0.064007 1.982144 4 6 0 1.523188 0.206426 3.401449 5 1 0 2.561137 -0.043331 3.643445 6 1 0 1.383058 1.269933 3.613168 7 1 0 0.863715 -0.365927 4.077747 8 1 0 1.631371 -1.004887 1.779288 9 6 0 -0.709166 1.389522 1.820099 10 1 0 -0.780629 1.570370 2.896907 11 1 0 -0.102391 2.182763 1.372153 12 1 0 -1.718163 1.453481 1.404079 13 1 0 -0.737684 -0.755730 1.997509 14 6 0 -1.396977 -0.253471 -0.687237 15 6 0 -1.769749 0.812537 -1.513084 16 6 0 -3.029155 0.832486 -2.115625 17 6 0 -3.932044 -0.209423 -1.898944 18 6 0 -3.565131 -1.279440 -1.079673 19 6 0 -2.304580 -1.301423 -0.483478 20 1 0 -2.019995 -2.146644 0.140772 21 1 0 -4.256873 -2.100990 -0.911678 22 1 0 -4.911384 -0.192794 -2.370057 23 1 0 -3.303708 1.664637 -2.759132 24 1 0 -1.058867 1.613031 -1.684813 25 1 0 0.353253 -1.315653 -0.102506 26 8 0 0.843127 0.627818 -0.627028 27 1 0 1.543690 0.765492 0.041489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556991 0.000000 3 N 2.406157 1.475947 0.000000 4 C 3.782540 2.495906 1.462998 0.000000 5 H 4.490239 3.409636 2.089863 1.094660 0.000000 6 H 4.189695 2.858222 2.108951 1.093393 1.764497 7 H 4.184004 2.761735 2.160400 1.104478 1.781552 8 H 2.551545 2.031939 1.020117 2.027410 2.294370 9 C 2.565763 1.529488 2.479765 2.980568 4.009057 10 H 3.523331 2.182929 2.794555 2.724422 3.785334 11 H 2.827683 2.171555 2.714456 3.265954 4.148330 12 H 2.795699 2.162800 3.421459 4.006368 5.056442 13 H 2.171554 1.105692 2.145689 2.829900 3.754842 14 C 1.515311 2.571435 3.794676 5.045415 5.870743 15 C 2.540976 3.550086 4.729458 5.946716 6.788142 16 C 3.822746 4.736058 6.023273 7.180102 8.073741 17 C 4.325200 5.136125 6.510696 7.617522 8.538563 18 C 3.813090 4.517012 5.870029 6.941126 7.833707 19 C 2.523974 3.253402 4.533860 5.658451 6.503036 20 H 2.718351 3.200652 4.325108 5.359394 6.138356 21 H 4.675987 5.256039 6.582472 7.572076 8.453896 22 H 5.412079 6.186198 7.580071 8.652940 9.592868 23 H 4.691583 5.590633 6.826509 7.961033 8.849099 24 H 2.730281 3.705420 4.668206 5.874998 6.651187 25 H 1.108059 2.149091 2.606961 3.995393 4.530530 26 O 1.416781 2.426139 2.736629 4.107149 4.651767 27 H 1.904667 2.338841 2.125291 3.406216 3.829292 6 7 8 9 10 6 H 0.000000 7 H 1.778086 0.000000 8 H 2.932505 2.506089 0.000000 9 C 2.758043 3.263822 3.348578 0.000000 10 H 2.298878 2.801338 3.701185 1.094225 0.000000 11 H 2.839360 3.840497 3.651412 1.094560 1.777613 12 H 3.811999 4.138217 4.171779 1.093269 1.766682 13 H 3.348315 2.654019 2.392096 2.152764 2.494294 14 C 5.342549 5.275267 3.977343 3.075587 4.068459 15 C 6.035550 6.291367 5.070539 3.545117 4.582650 16 C 7.244174 7.412725 6.345612 4.602451 5.543086 17 C 7.798858 7.664505 6.716677 5.174442 6.008266 18 C 7.280566 6.859167 5.937396 4.867091 5.629214 19 C 6.082192 5.631875 4.549698 3.884970 4.690055 20 H 5.942332 5.194855 4.161829 4.128303 4.790459 21 H 7.977856 7.356985 6.566137 5.677368 6.329966 22 H 8.806734 8.657709 7.790007 6.141642 6.921907 23 H 7.920087 8.260358 7.216552 5.270360 6.193996 24 H 5.843742 6.389029 5.107923 3.529398 4.590358 25 H 4.642412 4.317067 2.295933 3.484697 4.314081 26 O 4.322395 4.808624 3.012875 2.996370 3.992881 27 H 3.610700 4.246629 2.482313 2.937384 3.768780 11 12 13 14 15 11 H 0.000000 12 H 1.773017 0.000000 13 H 3.070734 2.488797 0.000000 14 C 3.442713 2.718538 2.809766 0.000000 15 C 3.603081 2.987192 3.981065 1.399055 0.000000 16 C 4.749083 3.806921 4.969018 2.425614 1.396265 17 C 5.575739 4.310044 5.068010 2.810114 2.422562 18 C 5.476210 4.129065 4.211624 2.430538 2.790629 19 C 4.520238 3.390613 2.984667 1.401237 2.411423 20 H 4.892573 3.827264 2.650743 2.158207 3.399208 21 H 6.389534 4.943890 4.760019 3.412141 3.877643 22 H 6.540170 5.210661 6.067314 3.897003 3.408074 23 H 5.252085 4.459918 5.921848 3.406980 2.152148 24 H 3.253380 3.162496 4.390180 2.143199 1.084267 25 H 3.823760 3.772090 2.431814 2.129189 3.320551 26 O 2.703439 3.371546 3.361750 2.407978 2.765201 27 H 2.547334 3.601343 3.368204 3.196380 3.660299 16 17 18 19 20 16 C 0.000000 17 C 1.395612 0.000000 18 C 2.412613 1.396699 0.000000 19 C 2.782532 2.417571 1.394604 0.000000 20 H 3.871040 3.401352 2.151505 1.088611 0.000000 21 H 3.400303 2.158294 1.087048 2.152698 2.472520 22 H 2.158408 1.086891 2.158307 3.403479 4.299061 23 H 1.087178 2.155650 3.399488 3.869673 4.958147 24 H 2.162610 3.409154 3.874783 3.389550 4.288552 25 H 4.484176 4.776474 4.038552 2.685036 2.526270 26 O 4.153598 5.012085 4.824444 3.694677 4.060126 27 H 5.056534 5.890620 5.615942 4.399649 4.603287 21 22 23 24 25 21 H 0.000000 22 H 2.489270 0.000000 23 H 4.301343 2.487177 0.000000 24 H 4.961746 4.309577 2.489204 0.000000 25 H 4.746027 5.841148 5.414162 3.615932 0.000000 26 O 5.791150 6.068439 4.776725 2.388961 2.071757 27 H 6.540014 6.957144 5.670027 3.236007 2.401882 26 27 26 O 0.000000 27 H 0.978089 0.000000 Stoichiometry C10H15NO Framework group C1[X(C10H15NO)] Deg. of freedom 75 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 0.517491 0.275613 -0.815756 2 6 0 1.533656 -0.423145 0.134701 3 7 0 2.861075 -0.107948 -0.428352 4 6 0 4.015061 -0.634348 0.300747 5 1 0 4.914962 -0.472491 -0.301134 6 1 0 4.147965 -0.094782 1.242401 7 1 0 3.943679 -1.711968 0.532073 8 1 0 2.889061 -0.479257 -1.378080 9 6 0 1.415282 0.066868 1.578725 10 1 0 2.109391 -0.460626 2.240004 11 1 0 1.622171 1.139978 1.639514 12 1 0 0.402436 -0.108538 1.951034 13 1 0 1.330375 -1.509819 0.115427 14 6 0 -0.929160 0.074849 -0.411945 15 6 0 -1.669811 1.106320 0.175302 16 6 0 -2.995679 0.894391 0.558339 17 6 0 -3.596893 -0.349753 0.362430 18 6 0 -2.865324 -1.382840 -0.227745 19 6 0 -1.543101 -1.168133 -0.615753 20 1 0 -0.984593 -1.973411 -1.089748 21 1 0 -3.326595 -2.353049 -0.393864 22 1 0 -4.629560 -0.512320 0.659923 23 1 0 -3.561061 1.706372 1.008878 24 1 0 -1.198922 2.073010 0.314611 25 1 0 0.653041 -0.190494 -1.811830 26 8 0 0.821608 1.657359 -0.890307 27 1 0 1.798133 1.685221 -0.842553 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1605859 0.4937849 0.4684971 Standard basis: 6-31G(d) (6D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 396 primitive gaussians, 210 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 704.5269213052 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 210 RedAO= T EigKep= 4.63D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "/scratch/webmo-13362/379058/Gau-26602.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=250284922. 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) = -520.056166783 A.U. after 1 cycles NFock= 1 Conv=0.41D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 210 NBasis= 210 NAE= 45 NBE= 45 NFC= 0 NFV= 0 NROrb= 210 NOA= 45 NOB= 45 NVA= 165 NVB= 165 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 28 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=111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=250138133. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 8.84D-15 1.19D-09 XBig12= 1.26D+02 4.93D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.84D-15 1.19D-09 XBig12= 1.92D+01 8.70D-01. 81 vectors produced by pass 2 Test12= 8.84D-15 1.19D-09 XBig12= 1.36D-01 5.94D-02. 81 vectors produced by pass 3 Test12= 8.84D-15 1.19D-09 XBig12= 3.10D-04 1.83D-03. 81 vectors produced by pass 4 Test12= 8.84D-15 1.19D-09 XBig12= 2.43D-07 4.13D-05. 45 vectors produced by pass 5 Test12= 8.84D-15 1.19D-09 XBig12= 1.58D-10 1.06D-06. 4 vectors produced by pass 6 Test12= 8.84D-15 1.19D-09 XBig12= 9.69D-14 3.04D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 454 with 84 vectors. Isotropic polarizability for W= 0.000000 111.27 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) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13012 -14.33358 -10.23450 -10.21833 -10.21076 Alpha occ. eigenvalues -- -10.18736 -10.18442 -10.18362 -10.18246 -10.18183 Alpha occ. eigenvalues -- -10.17676 -10.17154 -1.01173 -0.90883 -0.84597 Alpha occ. eigenvalues -- -0.77178 -0.73704 -0.73552 -0.68709 -0.65738 Alpha occ. eigenvalues -- -0.59961 -0.58651 -0.56026 -0.50881 -0.50336 Alpha occ. eigenvalues -- -0.48444 -0.47322 -0.45756 -0.44058 -0.42378 Alpha occ. eigenvalues -- -0.41367 -0.41083 -0.40196 -0.39393 -0.37560 Alpha occ. eigenvalues -- -0.36647 -0.35730 -0.34763 -0.34196 -0.33273 Alpha occ. eigenvalues -- -0.30996 -0.26383 -0.24319 -0.23903 -0.23099 Alpha virt. eigenvalues -- 0.00393 0.00794 0.07259 0.10112 0.10955 Alpha virt. eigenvalues -- 0.11944 0.12785 0.14342 0.15272 0.15795 Alpha virt. eigenvalues -- 0.16275 0.16588 0.17327 0.17990 0.18349 Alpha virt. eigenvalues -- 0.19731 0.20135 0.20774 0.21801 0.22207 Alpha virt. eigenvalues -- 0.24991 0.25757 0.28158 0.30185 0.31331 Alpha virt. eigenvalues -- 0.32864 0.34882 0.36728 0.47734 0.49789 Alpha virt. eigenvalues -- 0.51345 0.52109 0.54348 0.54933 0.55614 Alpha virt. eigenvalues -- 0.56308 0.57380 0.58462 0.60076 0.60314 Alpha virt. eigenvalues -- 0.61032 0.61689 0.62545 0.62574 0.64116 Alpha virt. eigenvalues -- 0.64435 0.66423 0.67727 0.72349 0.72509 Alpha virt. eigenvalues -- 0.75031 0.76608 0.78271 0.79886 0.81843 Alpha virt. eigenvalues -- 0.82641 0.83712 0.84678 0.84704 0.85737 Alpha virt. eigenvalues -- 0.86120 0.88484 0.89060 0.89316 0.90549 Alpha virt. eigenvalues -- 0.92153 0.92664 0.94678 0.94823 0.96095 Alpha virt. eigenvalues -- 0.96629 0.99100 1.00335 1.02397 1.03653 Alpha virt. eigenvalues -- 1.05986 1.09658 1.11963 1.12990 1.15308 Alpha virt. eigenvalues -- 1.16938 1.19508 1.20436 1.25087 1.28691 Alpha virt. eigenvalues -- 1.30983 1.32519 1.37191 1.40805 1.43907 Alpha virt. eigenvalues -- 1.45826 1.46062 1.46872 1.49302 1.50033 Alpha virt. eigenvalues -- 1.50421 1.52208 1.58759 1.65135 1.69565 Alpha virt. eigenvalues -- 1.72811 1.74624 1.77488 1.80363 1.83778 Alpha virt. eigenvalues -- 1.84834 1.88017 1.88741 1.90432 1.91608 Alpha virt. eigenvalues -- 1.94451 1.96596 1.98242 1.98966 2.03002 Alpha virt. eigenvalues -- 2.04747 2.06844 2.07250 2.11504 2.12609 Alpha virt. eigenvalues -- 2.15031 2.15497 2.17075 2.17484 2.18330 Alpha virt. eigenvalues -- 2.23688 2.26805 2.29060 2.30984 2.31714 Alpha virt. eigenvalues -- 2.32801 2.34029 2.35539 2.39684 2.43024 Alpha virt. eigenvalues -- 2.48491 2.51994 2.56502 2.58102 2.60987 Alpha virt. eigenvalues -- 2.61589 2.66804 2.69656 2.72647 2.73972 Alpha virt. eigenvalues -- 2.75334 2.76084 2.82271 2.85068 2.94117 Alpha virt. eigenvalues -- 2.97691 3.08964 3.42013 3.90976 3.93210 Alpha virt. eigenvalues -- 4.10048 4.12744 4.17871 4.22934 4.26168 Alpha virt. eigenvalues -- 4.34304 4.37393 4.47665 4.61378 4.71863 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.929489 0.329968 -0.048849 0.004846 -0.000166 0.000128 2 C 0.329968 5.000934 0.279597 -0.040492 0.004908 -0.004557 3 N -0.048849 0.279597 6.936287 0.313226 -0.032366 -0.040970 4 C 0.004846 -0.040492 0.313226 4.949046 0.379715 0.386776 5 H -0.000166 0.004908 -0.032366 0.379715 0.564314 -0.026831 6 H 0.000128 -0.004557 -0.040970 0.386776 -0.026831 0.555732 7 H -0.000193 -0.006194 -0.045923 0.360243 -0.036673 -0.045065 8 H -0.001909 -0.040245 0.298655 -0.040359 -0.004925 0.005824 9 C -0.030368 0.351326 -0.062216 -0.005120 0.000208 0.004531 10 H 0.004325 -0.028017 -0.003966 0.002898 0.000008 0.000411 11 H -0.008805 -0.033253 0.000676 -0.001051 -0.000041 0.000089 12 H -0.007578 -0.027325 0.003988 0.000041 -0.000002 -0.000106 13 H -0.043448 0.347549 -0.051922 -0.004221 -0.000156 -0.000873 14 C 0.338934 -0.031962 0.004707 -0.000116 0.000001 0.000002 15 C -0.049645 -0.005169 -0.000062 -0.000002 0.000000 0.000000 16 C 0.006811 -0.000082 0.000000 0.000000 0.000000 0.000000 17 C 0.000356 0.000023 0.000000 0.000000 0.000000 0.000000 18 C 0.005547 0.000028 0.000001 0.000000 0.000000 0.000000 19 C -0.055375 -0.002328 0.000068 -0.000002 0.000000 0.000000 20 H -0.008752 -0.000043 -0.000090 0.000001 0.000000 0.000000 21 H -0.000169 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000008 0.000000 0.000000 0.000000 0.000000 0.000000 23 H -0.000184 0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.014746 0.000314 -0.000004 0.000000 0.000000 0.000000 25 H 0.355575 -0.061854 -0.009137 -0.000220 0.000001 0.000000 26 O 0.244556 -0.040074 -0.019774 0.000312 0.000005 0.000047 27 H -0.038740 -0.015280 0.052089 -0.000934 -0.000041 -0.000362 7 8 9 10 11 12 1 C -0.000193 -0.001909 -0.030368 0.004325 -0.008805 -0.007578 2 C -0.006194 -0.040245 0.351326 -0.028017 -0.033253 -0.027325 3 N -0.045923 0.298655 -0.062216 -0.003966 0.000676 0.003988 4 C 0.360243 -0.040359 -0.005120 0.002898 -0.001051 0.000041 5 H -0.036673 -0.004925 0.000208 0.000008 -0.000041 -0.000002 6 H -0.045065 0.005824 0.004531 0.000411 0.000089 -0.000106 7 H 0.639531 -0.003489 -0.001986 0.000504 0.000321 0.000028 8 H -0.003489 0.475554 0.007625 -0.000097 -0.000016 -0.000192 9 C -0.001986 0.007625 5.157213 0.367433 0.365506 0.368603 10 H 0.000504 -0.000097 0.367433 0.575308 -0.030999 -0.028122 11 H 0.000321 -0.000016 0.365506 -0.030999 0.556557 -0.025017 12 H 0.000028 -0.000192 0.368603 -0.028122 -0.025017 0.537293 13 H 0.009830 -0.004722 -0.054255 -0.003924 0.006492 -0.000212 14 C 0.000015 0.000019 -0.012618 0.000157 -0.001052 0.008032 15 C 0.000000 0.000009 0.001079 0.000022 0.000395 0.003054 16 C 0.000000 0.000000 -0.000084 0.000003 0.000014 0.000042 17 C 0.000000 0.000000 0.000014 0.000000 0.000000 -0.000048 18 C 0.000000 0.000000 -0.000007 -0.000002 0.000000 -0.000100 19 C 0.000000 -0.000028 -0.001199 0.000009 0.000117 0.001190 20 H 0.000002 0.000003 0.000092 0.000001 0.000003 0.000016 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 -0.000001 0.000000 0.000000 -0.000001 24 H 0.000000 0.000000 0.000225 0.000007 0.000369 0.000053 25 H -0.000022 0.009037 0.007223 -0.000124 0.000316 0.000140 26 O -0.000021 0.000227 -0.004370 0.000161 0.010058 -0.000036 27 H 0.000218 -0.002406 -0.003009 -0.000153 0.003011 0.000086 13 14 15 16 17 18 1 C -0.043448 0.338934 -0.049645 0.006811 0.000356 0.005547 2 C 0.347549 -0.031962 -0.005169 -0.000082 0.000023 0.000028 3 N -0.051922 0.004707 -0.000062 0.000000 0.000000 0.000001 4 C -0.004221 -0.000116 -0.000002 0.000000 0.000000 0.000000 5 H -0.000156 0.000001 0.000000 0.000000 0.000000 0.000000 6 H -0.000873 0.000002 0.000000 0.000000 0.000000 0.000000 7 H 0.009830 0.000015 0.000000 0.000000 0.000000 0.000000 8 H -0.004722 0.000019 0.000009 0.000000 0.000000 0.000000 9 C -0.054255 -0.012618 0.001079 -0.000084 0.000014 -0.000007 10 H -0.003924 0.000157 0.000022 0.000003 0.000000 -0.000002 11 H 0.006492 -0.001052 0.000395 0.000014 0.000000 0.000000 12 H -0.000212 0.008032 0.003054 0.000042 -0.000048 -0.000100 13 H 0.679317 -0.003290 0.000022 0.000000 0.000002 -0.000058 14 C -0.003290 4.756366 0.544505 -0.019148 -0.034560 -0.011873 15 C 0.000022 0.544505 4.967660 0.500332 -0.033812 -0.045671 16 C 0.000000 -0.019148 0.500332 4.900271 0.546975 -0.025631 17 C 0.000002 -0.034560 -0.033812 0.546975 4.854963 0.549268 18 C -0.000058 -0.011873 -0.045671 -0.025631 0.549268 4.866252 19 C 0.004647 0.510625 -0.044474 -0.047027 -0.036271 0.524219 20 H 0.002593 -0.051079 0.006429 0.000346 0.004888 -0.046137 21 H -0.000001 0.003551 0.000826 0.004616 -0.043205 0.356673 22 H 0.000000 0.000683 0.004437 -0.043356 0.358807 -0.043433 23 H 0.000000 0.003481 -0.040248 0.357464 -0.044149 0.004591 24 H -0.000001 -0.036164 0.354727 -0.048297 0.004445 0.000231 25 H -0.000504 -0.059020 0.005429 -0.000094 0.000014 -0.000100 26 O 0.003418 -0.043089 -0.002435 0.000479 0.000001 -0.000073 27 H 0.001754 0.006034 0.000085 0.000003 0.000000 0.000005 19 20 21 22 23 24 1 C -0.055375 -0.008752 -0.000169 0.000008 -0.000184 -0.014746 2 C -0.002328 -0.000043 0.000000 0.000000 0.000000 0.000314 3 N 0.000068 -0.000090 0.000000 0.000000 0.000000 -0.000004 4 C -0.000002 0.000001 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000002 0.000000 0.000000 0.000000 0.000000 8 H -0.000028 0.000003 0.000000 0.000000 0.000000 0.000000 9 C -0.001199 0.000092 0.000000 0.000000 -0.000001 0.000225 10 H 0.000009 0.000001 0.000000 0.000000 0.000000 0.000007 11 H 0.000117 0.000003 0.000000 0.000000 0.000000 0.000369 12 H 0.001190 0.000016 -0.000001 0.000000 -0.000001 0.000053 13 H 0.004647 0.002593 -0.000001 0.000000 0.000000 -0.000001 14 C 0.510625 -0.051079 0.003551 0.000683 0.003481 -0.036164 15 C -0.044474 0.006429 0.000826 0.004437 -0.040248 0.354727 16 C -0.047027 0.000346 0.004616 -0.043356 0.357464 -0.048297 17 C -0.036271 0.004888 -0.043205 0.358807 -0.044149 0.004445 18 C 0.524219 -0.046137 0.356673 -0.043433 0.004591 0.000231 19 C 5.001054 0.354049 -0.040530 0.004817 0.000946 0.006916 20 H 0.354049 0.621241 -0.005727 -0.000184 0.000019 -0.000158 21 H -0.040530 -0.005727 0.603800 -0.005560 -0.000190 0.000016 22 H 0.004817 -0.000184 -0.005560 0.603831 -0.005640 -0.000158 23 H 0.000946 0.000019 -0.000190 -0.005640 0.601078 -0.004855 24 H 0.006916 -0.000158 0.000016 -0.000158 -0.004855 0.566706 25 H -0.003834 0.005192 -0.000002 0.000000 0.000003 0.000515 26 O 0.002550 0.000065 0.000000 0.000000 0.000000 0.016291 27 H -0.000153 -0.000007 0.000000 0.000000 0.000000 -0.000518 25 26 27 1 C 0.355575 0.244556 -0.038740 2 C -0.061854 -0.040074 -0.015280 3 N -0.009137 -0.019774 0.052089 4 C -0.000220 0.000312 -0.000934 5 H 0.000001 0.000005 -0.000041 6 H 0.000000 0.000047 -0.000362 7 H -0.000022 -0.000021 0.000218 8 H 0.009037 0.000227 -0.002406 9 C 0.007223 -0.004370 -0.003009 10 H -0.000124 0.000161 -0.000153 11 H 0.000316 0.010058 0.003011 12 H 0.000140 -0.000036 0.000086 13 H -0.000504 0.003418 0.001754 14 C -0.059020 -0.043089 0.006034 15 C 0.005429 -0.002435 0.000085 16 C -0.000094 0.000479 0.000003 17 C 0.000014 0.000001 0.000000 18 C -0.000100 -0.000073 0.000005 19 C -0.003834 0.002550 -0.000153 20 H 0.005192 0.000065 -0.000007 21 H -0.000002 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 23 H 0.000003 0.000000 0.000000 24 H 0.000515 0.016291 -0.000518 25 H 0.688546 -0.044879 -0.000708 26 O -0.044879 8.302662 0.225095 27 H -0.000708 0.225095 0.368565 Mulliken charges: 1 1 C 0.088382 2 C 0.022228 3 N -0.574016 4 C -0.304588 5 H 0.152041 6 H 0.165226 7 H 0.128875 8 H 0.301434 9 C -0.455847 10 H 0.144157 11 H 0.156311 12 H 0.166178 13 H 0.111961 14 C 0.126859 15 C -0.167496 16 C -0.133636 17 C -0.127712 18 C -0.133727 19 C -0.179985 20 H 0.117236 21 H 0.125902 22 H 0.125748 23 H 0.127687 24 H 0.154085 25 H 0.108508 26 O -0.651177 27 H 0.405365 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.196890 2 C 0.134189 3 N -0.272582 4 C 0.141554 9 C 0.010799 14 C 0.126859 15 C -0.013411 16 C -0.005949 17 C -0.001964 18 C -0.007825 19 C -0.062748 26 O -0.245811 APT charges: 1 1 C 0.482937 2 C 0.337026 3 N -0.552025 4 C 0.358665 5 H -0.036148 6 H -0.014191 7 H -0.093081 8 H 0.095987 9 C -0.000736 10 H -0.022726 11 H 0.008754 12 H 0.011315 13 H -0.107889 14 C 0.027387 15 C -0.077354 16 C 0.019014 17 C -0.034942 18 C 0.000743 19 C -0.055020 20 H 0.014619 21 H 0.007224 22 H 0.009881 23 H 0.005980 24 H 0.064310 25 H -0.129217 26 O -0.654089 27 H 0.333577 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.353720 2 C 0.229137 3 N -0.456038 4 C 0.215244 9 C -0.003393 14 C 0.027387 15 C -0.013044 16 C 0.024994 17 C -0.025061 18 C 0.007966 19 C -0.040401 26 O -0.320512 Electronic spatial extent (au): = 2552.2033 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6652 Y= -2.0502 Z= 0.2856 Tot= 2.6567 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.4205 YY= -72.6733 ZZ= -73.3432 XY= -1.6168 XZ= -2.9791 YZ= 4.0599 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.3919 YY= -2.8610 ZZ= -3.5309 XY= -1.6168 XZ= -2.9791 YZ= 4.0599 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.0396 YYY= 1.9182 ZZZ= -6.2914 XYY= -0.9273 XXY= -4.4864 XXZ= 2.6922 XZZ= 15.3802 YZZ= -0.4429 YYZ= 0.9213 XYZ= -2.0393 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2440.7326 YYYY= -455.1296 ZZZZ= -340.2881 XXXY= 0.5964 XXXZ= -60.2415 YYYX= 14.8048 YYYZ= 10.4072 ZZZX= -13.2006 ZZZY= -1.7363 XXYY= -491.2845 XXZZ= -489.5793 YYZZ= -137.5925 XXYZ= 12.4623 YYXZ= -4.7042 ZZXY= -4.3773 N-N= 7.045269213052D+02 E-N=-2.616756794160D+03 KE= 5.150726417659D+02 Exact polarizability: 148.744 2.467 107.294 -12.260 10.890 77.758 Approx polarizability: 195.441 6.797 181.771 -25.012 22.029 117.296 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 --- -6.4137 0.0003 0.0006 0.0006 3.1737 6.5472 Low frequencies --- 48.1778 66.0129 83.5805 Diagonal vibrational polarizability: 13.6932139 10.1968923 25.4653361 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 -- 48.1070 65.9206 83.5603 Red. masses -- 3.6274 3.0899 3.8688 Frc consts -- 0.0049 0.0079 0.0159 IR Inten -- 0.8615 1.4488 0.3046 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 -0.03 0.00 -0.06 -0.05 -0.01 -0.08 0.12 2 6 -0.01 0.01 0.03 0.00 -0.09 -0.07 0.07 -0.03 0.07 3 7 0.00 -0.03 0.02 0.00 0.06 0.01 0.01 -0.02 -0.07 4 6 0.00 0.08 0.10 0.04 0.25 0.07 0.12 0.13 -0.13 5 1 0.00 0.03 0.09 0.05 0.38 0.12 0.05 0.16 -0.22 6 1 -0.03 0.19 0.04 -0.09 0.28 0.07 0.15 0.21 -0.18 7 1 0.02 0.10 0.22 0.20 0.24 0.09 0.23 0.14 -0.04 8 1 0.02 -0.13 0.06 0.11 0.06 0.01 -0.05 -0.10 -0.04 9 6 -0.01 0.13 -0.01 -0.08 -0.24 -0.03 0.18 0.03 0.06 10 1 -0.03 0.17 0.04 -0.06 -0.25 -0.05 0.23 0.06 0.03 11 1 0.00 0.13 -0.09 -0.18 -0.23 0.09 0.19 0.04 -0.01 12 1 -0.02 0.17 0.00 -0.08 -0.37 -0.08 0.21 0.05 0.14 13 1 -0.01 0.01 0.12 0.08 -0.10 -0.18 0.09 -0.04 0.13 14 6 0.00 -0.03 -0.03 0.00 -0.02 -0.02 -0.01 -0.07 0.12 15 6 0.09 -0.07 0.16 0.04 0.01 -0.03 -0.01 -0.04 0.07 16 6 0.09 -0.05 0.19 0.04 0.06 0.00 -0.07 0.04 -0.08 17 6 0.01 0.01 0.04 0.00 0.07 0.05 -0.12 0.08 -0.18 18 6 -0.08 0.05 -0.15 -0.04 0.04 0.06 -0.12 0.04 -0.10 19 6 -0.08 0.03 -0.18 -0.04 -0.01 0.02 -0.06 -0.03 0.06 20 1 -0.15 0.07 -0.32 -0.08 -0.04 0.03 -0.06 -0.06 0.10 21 1 -0.15 0.11 -0.27 -0.07 0.05 0.09 -0.15 0.07 -0.16 22 1 0.02 0.03 0.07 0.00 0.11 0.07 -0.17 0.15 -0.31 23 1 0.16 -0.09 0.34 0.07 0.09 -0.01 -0.07 0.07 -0.14 24 1 0.15 -0.12 0.27 0.07 0.00 -0.07 0.02 -0.06 0.12 25 1 0.01 -0.15 0.01 -0.02 -0.04 -0.06 -0.04 -0.09 0.12 26 8 0.00 -0.07 -0.15 0.03 -0.06 -0.02 -0.03 -0.07 0.08 27 1 0.00 -0.07 -0.14 0.03 -0.09 0.03 -0.03 -0.07 -0.02 4 5 6 A A A Frequencies -- 131.9340 206.7802 214.2641 Red. masses -- 2.2534 1.0534 2.5101 Frc consts -- 0.0231 0.0265 0.0679 IR Inten -- 0.1500 0.3518 0.4029 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.00 0.00 -0.01 0.00 -0.01 0.02 -0.04 2 6 0.04 0.04 0.04 0.00 0.00 0.01 0.06 0.05 -0.11 3 7 0.03 0.18 0.10 0.00 0.00 0.01 0.09 0.08 -0.02 4 6 0.02 -0.10 -0.09 0.00 0.01 0.00 -0.06 -0.06 0.14 5 1 0.03 0.09 -0.03 0.05 0.35 0.15 0.02 -0.39 0.16 6 1 0.04 -0.43 0.10 -0.22 -0.23 0.16 0.01 0.07 0.05 7 1 -0.01 -0.18 -0.47 0.18 -0.07 -0.30 -0.34 0.00 0.32 8 1 0.00 0.43 0.00 0.01 0.03 0.00 0.17 0.07 -0.02 9 6 -0.06 -0.01 0.05 0.03 0.02 0.01 0.08 -0.06 -0.07 10 1 0.06 0.13 0.03 -0.26 -0.29 0.07 -0.09 -0.30 -0.08 11 1 -0.30 0.03 0.07 0.47 -0.07 0.06 0.34 -0.12 0.05 12 1 -0.02 -0.25 0.06 -0.08 0.43 -0.10 0.02 0.15 -0.14 13 1 0.15 0.02 -0.01 -0.02 0.00 0.02 0.09 0.04 -0.16 14 6 0.01 -0.05 0.02 -0.01 -0.01 -0.02 0.02 -0.04 0.07 15 6 0.04 -0.03 0.02 0.00 -0.01 -0.02 0.03 -0.04 0.08 16 6 0.03 0.02 0.00 0.01 0.00 0.00 0.00 0.01 0.00 17 6 -0.01 0.04 -0.02 0.00 0.00 0.02 -0.04 0.04 -0.07 18 6 -0.04 0.02 -0.01 -0.01 0.00 0.01 -0.03 0.00 0.01 19 6 -0.02 -0.03 0.01 -0.02 -0.01 -0.01 0.01 -0.04 0.09 20 1 -0.04 -0.05 0.02 -0.03 -0.02 -0.02 0.00 -0.06 0.12 21 1 -0.07 0.03 -0.02 -0.02 0.00 0.02 -0.05 0.02 -0.01 22 1 -0.02 0.08 -0.04 0.01 0.01 0.04 -0.08 0.08 -0.17 23 1 0.05 0.04 -0.01 0.02 0.01 0.00 0.01 0.02 -0.02 24 1 0.07 -0.04 0.01 0.01 -0.01 -0.03 0.05 -0.05 0.10 25 1 0.02 -0.11 0.03 0.02 -0.01 0.00 -0.06 0.04 -0.05 26 8 -0.04 -0.04 -0.10 -0.01 0.00 0.01 -0.12 0.05 -0.06 27 1 -0.05 0.03 0.06 -0.01 0.00 0.03 -0.12 0.15 -0.08 7 8 9 A A A Frequencies -- 225.2957 251.3747 282.9540 Red. masses -- 4.5428 2.1952 2.8280 Frc consts -- 0.1359 0.0817 0.1334 IR Inten -- 3.2211 1.5079 0.1562 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.02 0.00 -0.01 0.03 0.01 0.01 -0.01 2 6 -0.04 0.00 0.03 0.01 0.03 0.07 0.10 -0.01 -0.06 3 7 -0.05 -0.03 0.01 0.00 0.07 0.05 0.15 -0.02 0.01 4 6 -0.01 0.02 -0.02 0.02 0.00 -0.02 0.10 -0.05 0.11 5 1 -0.02 0.18 0.02 -0.06 -0.35 -0.23 0.18 0.18 0.31 6 1 -0.10 -0.06 0.04 0.31 0.19 -0.17 -0.13 -0.22 0.24 7 1 0.10 -0.01 -0.13 -0.18 0.07 0.24 0.18 -0.10 -0.11 8 1 -0.06 -0.04 0.01 -0.04 0.11 0.03 0.23 -0.02 0.01 9 6 0.00 -0.12 0.07 0.12 -0.09 0.12 0.11 0.02 -0.08 10 1 -0.06 -0.26 0.02 0.06 -0.29 0.03 0.30 0.24 -0.10 11 1 0.13 -0.14 0.17 0.33 -0.13 0.24 -0.16 0.07 -0.17 12 1 -0.02 -0.04 0.04 0.11 0.06 0.15 0.19 -0.22 0.02 13 1 -0.09 0.01 -0.03 0.04 0.02 0.03 0.10 -0.01 -0.06 14 6 0.00 0.15 0.13 -0.04 0.02 -0.07 -0.05 0.04 -0.01 15 6 -0.09 0.08 0.15 -0.05 0.03 -0.11 -0.13 0.02 -0.04 16 6 -0.12 -0.05 0.03 -0.02 0.00 -0.02 -0.12 -0.02 0.01 17 6 -0.04 -0.07 -0.09 0.01 -0.03 0.09 -0.09 -0.05 0.09 18 6 0.09 -0.02 -0.03 -0.02 0.00 0.00 -0.08 0.00 0.01 19 6 0.10 0.11 0.09 -0.06 0.03 -0.10 -0.09 0.06 -0.04 20 1 0.20 0.18 0.10 -0.08 0.04 -0.15 -0.11 0.07 -0.08 21 1 0.18 -0.05 -0.10 -0.02 -0.01 0.02 -0.04 -0.01 0.00 22 1 -0.06 -0.14 -0.21 0.05 -0.07 0.22 -0.06 -0.10 0.17 23 1 -0.23 -0.11 0.01 -0.01 0.00 0.00 -0.13 -0.03 0.02 24 1 -0.18 0.12 0.22 -0.06 0.04 -0.15 -0.19 0.06 -0.05 25 1 -0.15 -0.16 0.09 0.06 -0.08 0.07 -0.04 0.03 -0.03 26 8 0.15 -0.03 -0.29 -0.01 -0.02 -0.06 0.04 0.01 -0.01 27 1 0.15 -0.14 -0.18 -0.01 0.01 0.02 0.04 0.00 -0.02 10 11 12 A A A Frequencies -- 317.0286 354.4444 414.9547 Red. masses -- 2.6979 2.5158 3.8404 Frc consts -- 0.1598 0.1862 0.3896 IR Inten -- 4.4874 1.7135 2.7862 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.02 0.02 0.03 -0.02 0.04 0.13 -0.06 2 6 0.02 -0.02 -0.05 0.03 0.00 0.01 -0.05 0.08 0.01 3 7 0.02 0.14 0.00 0.10 -0.09 0.07 -0.03 -0.04 0.02 4 6 -0.03 0.00 -0.03 0.23 -0.03 -0.05 0.00 0.01 -0.01 5 1 -0.04 -0.30 -0.13 0.10 -0.13 -0.28 -0.03 0.08 -0.03 6 1 0.18 0.10 -0.11 0.44 0.12 -0.16 0.00 0.00 0.00 7 1 -0.27 0.05 0.12 0.29 0.01 0.12 0.09 0.00 -0.02 8 1 0.04 0.26 -0.05 0.06 -0.07 0.06 -0.05 -0.05 0.03 9 6 -0.07 0.07 -0.09 -0.18 0.00 -0.01 0.04 -0.01 0.06 10 1 -0.28 -0.03 0.05 -0.41 -0.13 0.13 0.15 -0.05 -0.07 11 1 0.16 0.03 -0.14 -0.02 -0.03 0.07 0.00 -0.01 0.16 12 1 -0.17 0.34 -0.22 -0.29 0.17 -0.25 0.10 -0.11 0.17 13 1 0.16 -0.04 -0.04 -0.04 0.02 -0.01 -0.17 0.10 -0.01 14 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 -0.06 -0.12 15 6 -0.04 -0.02 0.02 -0.03 0.00 0.01 -0.02 -0.09 -0.12 16 6 -0.05 -0.03 0.01 -0.03 -0.01 0.02 0.06 -0.08 0.15 17 6 -0.06 -0.02 0.01 -0.04 0.00 0.01 -0.11 0.03 -0.04 18 6 -0.04 -0.01 0.01 -0.02 0.01 0.01 -0.13 0.01 -0.04 19 6 -0.04 0.00 0.02 -0.01 0.01 0.02 -0.02 -0.14 0.16 20 1 -0.04 -0.01 0.03 -0.02 0.00 0.03 -0.04 -0.28 0.38 21 1 -0.03 -0.02 0.01 -0.01 0.00 0.00 -0.18 0.05 -0.10 22 1 -0.06 -0.02 0.00 -0.04 -0.01 0.00 -0.14 0.11 -0.10 23 1 -0.05 -0.02 0.02 -0.02 -0.01 0.02 0.20 -0.09 0.34 24 1 -0.05 -0.01 0.04 -0.05 0.00 0.02 -0.02 -0.07 -0.18 25 1 -0.05 -0.01 -0.04 0.02 0.05 -0.03 0.14 0.15 -0.06 26 8 0.23 -0.09 0.08 -0.07 0.06 -0.03 0.15 0.14 -0.05 27 1 0.23 -0.26 0.25 -0.07 0.14 -0.06 0.15 0.02 0.11 13 14 15 A A A Frequencies -- 418.3962 461.5651 523.1619 Red. masses -- 3.3272 2.5061 3.1271 Frc consts -- 0.3432 0.3146 0.5043 IR Inten -- 1.7488 5.0966 0.7329 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.08 -0.04 -0.06 -0.02 -0.08 -0.01 0.07 0.03 2 6 -0.04 0.05 0.00 -0.11 -0.11 -0.04 -0.07 -0.02 -0.05 3 7 -0.02 -0.03 0.02 -0.06 -0.01 0.19 -0.06 -0.04 0.08 4 6 0.01 0.00 0.00 0.07 0.00 0.02 0.00 0.01 0.00 5 1 -0.01 0.05 -0.03 -0.07 0.03 -0.18 -0.07 0.05 -0.10 6 1 0.02 0.00 0.00 0.29 0.00 0.00 0.09 0.03 -0.02 7 1 0.07 0.00 -0.01 0.16 0.00 0.02 0.09 0.01 0.02 8 1 -0.03 -0.02 0.02 0.07 0.36 0.05 0.00 0.19 0.00 9 6 0.02 0.00 0.03 0.09 0.01 -0.10 0.01 0.00 -0.07 10 1 0.09 -0.02 -0.05 0.24 0.08 -0.20 0.07 0.02 -0.13 11 1 0.00 0.00 0.08 0.21 0.00 -0.32 0.06 0.00 -0.15 12 1 0.06 -0.06 0.10 0.18 0.15 0.19 0.04 0.06 0.04 13 1 -0.11 0.06 -0.01 -0.13 -0.10 -0.07 -0.19 0.01 -0.10 14 6 0.00 -0.04 -0.08 -0.05 0.05 -0.07 0.08 -0.11 0.24 15 6 0.08 -0.13 0.18 0.00 0.04 0.02 0.03 -0.04 0.00 16 6 -0.04 0.03 -0.15 0.01 0.00 0.05 -0.01 0.03 -0.12 17 6 -0.06 0.02 -0.03 0.01 0.02 -0.08 0.07 -0.04 0.16 18 6 0.01 -0.07 0.22 0.05 -0.01 0.02 -0.06 0.02 -0.11 19 6 -0.09 -0.01 -0.14 0.03 0.01 0.03 -0.01 -0.05 0.00 20 1 -0.19 0.00 -0.28 0.09 0.01 0.09 -0.10 0.02 -0.22 21 1 0.06 -0.14 0.45 0.07 -0.03 0.08 -0.17 0.12 -0.35 22 1 -0.09 0.07 -0.08 -0.01 0.02 -0.14 0.08 -0.03 0.23 23 1 -0.05 0.11 -0.31 0.01 -0.05 0.12 -0.07 0.13 -0.37 24 1 0.17 -0.21 0.40 0.02 0.02 0.08 -0.01 0.01 -0.24 25 1 0.07 0.08 -0.04 -0.05 0.02 -0.10 -0.13 0.09 0.01 26 8 0.09 0.09 -0.03 -0.05 -0.03 0.01 0.05 0.08 -0.06 27 1 0.09 0.01 0.09 -0.07 0.00 0.34 0.03 0.04 0.33 16 17 18 A A A Frequencies -- 608.5335 629.2507 635.6212 Red. masses -- 1.1546 4.8158 5.9137 Frc consts -- 0.2519 1.1235 1.4077 IR Inten -- 83.3845 11.1361 2.6591 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.22 0.04 0.01 0.11 -0.03 -0.03 2 6 0.03 0.03 0.00 -0.07 0.14 -0.04 0.03 -0.05 0.02 3 7 0.02 -0.04 -0.06 0.08 0.02 -0.04 -0.04 -0.01 0.01 4 6 -0.01 0.00 0.00 0.11 -0.04 0.04 -0.05 0.02 -0.02 5 1 0.03 0.00 0.06 0.12 -0.03 0.05 -0.05 0.02 -0.02 6 1 -0.09 0.05 -0.02 0.09 -0.05 0.04 -0.05 0.03 -0.02 7 1 0.00 0.01 0.05 0.10 -0.04 0.01 -0.04 0.02 0.00 8 1 0.00 0.02 -0.08 0.07 -0.18 0.04 -0.04 0.08 -0.02 9 6 0.00 0.01 0.03 -0.01 0.02 0.03 0.00 0.00 0.00 10 1 -0.03 0.00 0.04 0.03 -0.13 -0.13 -0.01 0.05 0.05 11 1 -0.05 0.02 0.14 -0.01 0.00 0.26 0.00 0.00 -0.07 12 1 -0.02 -0.05 -0.05 0.02 -0.08 0.07 -0.01 0.02 -0.02 13 1 0.01 0.03 0.05 -0.04 0.14 0.00 0.01 -0.05 0.02 14 6 -0.01 0.00 0.00 -0.21 0.00 0.07 0.11 0.14 0.01 15 6 -0.01 0.01 0.00 0.06 0.19 0.03 0.20 0.15 -0.01 16 6 -0.01 0.01 0.02 0.12 0.05 -0.01 0.21 -0.23 -0.16 17 6 0.00 0.01 -0.01 0.20 -0.01 -0.09 -0.10 -0.14 0.00 18 6 0.01 0.00 0.01 -0.08 -0.24 -0.04 -0.20 -0.15 0.01 19 6 0.01 0.00 -0.01 -0.11 -0.10 0.00 -0.19 0.24 0.15 20 1 0.02 0.01 0.00 0.07 0.04 -0.03 -0.15 0.27 0.14 21 1 0.02 0.00 0.02 -0.21 -0.19 0.03 0.04 -0.24 -0.11 22 1 0.00 -0.01 -0.02 0.18 0.16 -0.05 -0.12 0.20 0.12 23 1 -0.01 0.00 0.03 -0.07 -0.10 0.02 0.16 -0.26 -0.16 24 1 0.00 0.00 -0.01 0.19 0.14 -0.04 -0.03 0.24 0.09 25 1 0.01 -0.04 0.01 -0.33 0.03 0.00 0.15 -0.02 -0.02 26 8 -0.02 -0.02 -0.04 0.07 -0.02 0.03 -0.05 0.02 0.00 27 1 -0.07 0.09 0.96 0.09 -0.31 -0.02 -0.06 0.20 0.14 19 20 21 A A A Frequencies -- 687.7465 716.0313 762.1080 Red. masses -- 3.3487 1.9009 1.8091 Frc consts -- 0.9332 0.5742 0.6191 IR Inten -- 1.9503 26.9020 26.4286 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.23 0.00 0.00 -0.02 0.01 0.00 -0.05 2 6 0.10 -0.18 0.05 -0.02 0.04 -0.02 0.04 -0.10 0.04 3 7 -0.02 0.00 0.00 0.00 0.00 0.01 0.01 0.02 -0.02 4 6 -0.05 0.02 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 5 1 -0.02 -0.02 0.01 -0.01 0.01 -0.02 0.03 -0.03 0.04 6 1 -0.08 0.04 -0.02 0.02 -0.01 0.00 -0.05 0.00 0.00 7 1 -0.08 0.03 0.03 0.02 -0.01 -0.01 -0.06 0.01 0.00 8 1 0.00 0.19 -0.07 0.00 -0.03 0.02 0.00 -0.01 -0.01 9 6 0.01 -0.04 -0.07 -0.01 0.01 0.00 0.01 -0.01 0.06 10 1 -0.12 0.24 0.29 0.02 -0.06 -0.08 -0.03 0.12 0.20 11 1 -0.04 -0.01 -0.45 0.01 0.00 0.08 -0.01 0.01 -0.13 12 1 -0.08 0.13 -0.23 0.02 -0.02 0.04 -0.02 0.08 0.02 13 1 0.09 -0.17 -0.10 -0.05 0.04 0.00 0.11 -0.11 0.00 14 6 -0.05 -0.03 0.05 0.06 -0.03 0.10 -0.06 0.04 -0.12 15 6 -0.03 0.05 -0.07 -0.02 0.00 -0.08 0.01 0.01 0.08 16 6 0.04 0.02 0.08 0.05 -0.06 0.12 -0.02 0.03 0.02 17 6 0.04 0.04 -0.11 -0.05 0.02 -0.06 0.06 -0.03 0.08 18 6 -0.01 -0.10 0.06 0.05 -0.02 0.14 -0.01 -0.04 0.00 19 6 -0.06 -0.05 -0.10 -0.01 0.04 -0.06 0.01 -0.05 0.07 20 1 0.00 -0.05 -0.04 -0.17 0.17 -0.46 -0.05 0.04 -0.16 21 1 -0.04 -0.12 0.26 -0.03 0.08 -0.20 -0.22 0.13 -0.45 22 1 0.05 0.07 -0.05 -0.20 0.16 -0.50 -0.12 0.14 -0.45 23 1 0.04 -0.07 0.25 -0.02 0.05 -0.17 -0.22 0.14 -0.42 24 1 0.06 0.01 -0.06 -0.16 0.12 -0.44 -0.04 0.06 -0.11 25 1 0.02 0.03 0.25 -0.05 -0.01 -0.03 0.10 0.04 -0.06 26 8 0.02 0.13 -0.09 0.00 -0.02 0.02 0.00 0.04 -0.01 27 1 0.01 0.14 0.01 0.00 -0.03 -0.04 0.00 0.05 0.01 22 23 24 A A A Frequencies -- 824.9973 837.9349 864.6010 Red. masses -- 2.4591 3.0417 1.2574 Frc consts -- 0.9861 1.2583 0.5538 IR Inten -- 54.8256 11.7972 1.7852 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.04 0.01 -0.06 0.04 0.27 -0.02 0.01 0.01 2 6 0.10 0.14 -0.02 -0.05 0.10 0.03 0.00 0.00 -0.01 3 7 -0.06 -0.11 0.10 -0.01 0.04 0.00 0.01 -0.02 0.00 4 6 -0.09 0.02 -0.02 0.04 -0.02 0.03 0.00 0.00 0.00 5 1 -0.19 0.12 -0.13 0.00 0.00 -0.03 0.02 0.00 0.02 6 1 -0.02 0.08 -0.06 0.11 -0.06 0.04 -0.03 0.03 -0.01 7 1 0.10 0.01 0.03 0.04 -0.03 -0.04 0.01 0.00 0.03 8 1 -0.01 0.42 -0.09 -0.07 -0.33 0.13 0.03 0.17 -0.07 9 6 0.04 0.02 -0.11 0.01 -0.04 -0.18 0.00 0.01 0.02 10 1 -0.07 -0.20 -0.17 0.00 -0.09 -0.22 -0.01 0.01 0.04 11 1 -0.08 0.01 0.30 -0.01 -0.04 -0.10 -0.01 0.01 0.03 12 1 0.00 -0.26 -0.37 0.00 -0.08 -0.22 -0.01 -0.01 -0.01 13 1 -0.05 0.14 0.16 -0.11 0.12 -0.05 -0.03 0.00 0.00 14 6 -0.01 0.01 -0.03 -0.05 0.05 -0.13 -0.01 0.00 -0.01 15 6 -0.03 0.06 0.03 0.03 -0.06 -0.02 -0.01 0.01 -0.06 16 6 -0.05 0.06 0.04 0.06 -0.07 -0.04 -0.02 0.01 -0.08 17 6 0.05 0.00 0.01 -0.02 -0.02 0.08 -0.01 0.00 -0.01 18 6 -0.03 -0.07 -0.01 0.03 0.06 0.02 0.03 -0.01 0.06 19 6 -0.02 -0.04 0.00 0.03 0.03 0.03 0.03 -0.02 0.07 20 1 0.01 -0.03 0.01 0.03 -0.01 0.10 -0.16 0.16 -0.46 21 1 -0.13 -0.01 -0.06 0.01 0.12 -0.26 -0.13 0.15 -0.42 22 1 0.01 0.03 -0.14 -0.16 0.14 -0.31 0.02 -0.02 0.07 23 1 -0.17 0.02 -0.03 0.10 0.05 -0.22 0.18 -0.15 0.46 24 1 -0.01 0.05 0.06 0.07 -0.11 0.13 0.13 -0.13 0.39 25 1 0.21 -0.09 0.04 0.02 -0.15 0.35 -0.03 0.00 0.00 26 8 0.00 -0.04 0.02 0.00 -0.04 -0.03 0.00 0.00 0.00 27 1 0.00 0.15 -0.17 -0.01 -0.11 0.15 0.00 -0.03 -0.03 25 26 27 A A A Frequencies -- 867.8354 925.1894 934.5494 Red. masses -- 1.4591 1.8608 1.5502 Frc consts -- 0.6474 0.9385 0.7977 IR Inten -- 41.0656 4.8822 7.0374 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.02 0.04 0.14 -0.02 0.05 -0.06 0.00 -0.07 2 6 0.01 0.00 -0.04 -0.13 0.00 -0.04 0.07 -0.02 0.00 3 7 0.02 -0.07 -0.02 0.04 0.02 -0.07 -0.02 -0.01 0.04 4 6 0.00 -0.01 0.00 0.04 -0.01 0.00 -0.03 0.01 0.00 5 1 0.06 0.00 0.09 0.14 -0.05 0.14 -0.10 0.03 -0.11 6 1 -0.13 0.11 -0.05 -0.10 0.05 -0.02 0.08 -0.04 0.01 7 1 0.07 0.02 0.14 0.01 0.01 0.09 -0.02 -0.01 -0.07 8 1 0.14 0.74 -0.32 0.04 0.22 -0.14 -0.02 -0.21 0.12 9 6 0.01 0.03 0.07 -0.07 0.00 0.03 0.03 0.01 0.01 10 1 -0.06 0.03 0.14 0.13 -0.01 -0.19 -0.05 0.01 0.10 11 1 -0.05 0.03 0.10 0.12 -0.03 -0.10 -0.04 0.02 0.08 12 1 -0.02 -0.02 -0.03 0.04 0.14 0.40 -0.01 -0.05 -0.12 13 1 -0.07 0.01 -0.01 -0.22 0.03 -0.16 0.17 -0.04 0.09 14 6 -0.03 0.01 -0.02 0.05 -0.01 0.02 0.01 -0.02 0.07 15 6 0.02 -0.04 -0.01 -0.03 0.04 -0.03 -0.02 0.01 -0.07 16 6 0.05 -0.05 -0.01 -0.04 0.04 0.01 0.00 0.00 -0.04 17 6 -0.02 -0.01 0.03 0.04 -0.02 0.05 0.02 -0.02 0.08 18 6 0.02 0.05 -0.01 -0.02 -0.05 0.01 0.02 0.01 0.02 19 6 0.01 0.03 -0.02 -0.03 0.01 -0.06 -0.03 0.04 -0.08 20 1 0.06 -0.04 0.17 0.09 -0.13 0.31 0.16 -0.14 0.46 21 1 0.09 0.01 0.05 -0.09 0.00 -0.08 -0.01 0.05 -0.12 22 1 -0.06 0.05 -0.09 -0.09 0.10 -0.34 -0.16 0.15 -0.46 23 1 0.05 0.05 -0.18 -0.06 -0.02 0.11 0.09 -0.06 0.17 24 1 0.00 -0.03 -0.06 0.07 -0.05 0.29 0.13 -0.12 0.35 25 1 -0.18 0.02 0.03 0.19 -0.06 0.07 -0.18 0.07 -0.12 26 8 0.01 -0.01 0.00 -0.01 -0.02 0.00 0.01 0.03 0.00 27 1 0.02 -0.13 -0.16 -0.02 0.17 -0.04 0.01 -0.07 0.03 28 29 30 A A A Frequencies -- 971.5154 997.4058 1018.2322 Red. masses -- 1.3324 1.2499 6.0896 Frc consts -- 0.7409 0.7326 3.7199 IR Inten -- 0.2886 0.8077 0.4769 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.01 0.01 -0.01 -0.03 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 3 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 1 -0.01 0.00 -0.01 0.01 0.00 0.01 0.03 -0.01 0.03 6 1 0.01 0.00 0.00 -0.01 0.01 0.00 -0.02 0.00 0.00 7 1 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.01 8 1 0.00 -0.02 0.01 -0.01 0.02 -0.01 -0.02 0.01 -0.01 9 6 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.01 -0.01 10 1 0.00 0.00 0.01 0.00 0.00 0.01 0.02 -0.04 -0.08 11 1 0.00 0.00 0.00 -0.01 0.00 -0.02 0.02 0.00 0.04 12 1 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 -0.02 0.03 13 1 0.00 0.00 -0.01 -0.02 0.01 -0.01 0.04 -0.02 0.09 14 6 0.01 0.00 0.01 0.00 0.00 -0.01 -0.02 -0.01 0.01 15 6 -0.03 0.03 -0.08 0.02 -0.01 0.06 0.16 0.37 0.06 16 6 0.02 -0.01 0.05 -0.03 0.03 -0.08 0.02 -0.06 -0.02 17 6 0.01 -0.01 0.04 0.02 -0.02 0.07 -0.35 -0.06 0.10 18 6 -0.03 0.03 -0.09 -0.02 0.01 -0.04 0.03 0.07 0.02 19 6 0.02 -0.02 0.07 0.01 -0.01 0.01 0.18 -0.30 -0.17 20 1 -0.14 0.14 -0.41 -0.05 0.05 -0.16 0.13 -0.37 -0.13 21 1 0.18 -0.18 0.54 0.11 -0.11 0.32 -0.02 0.08 -0.01 22 1 -0.09 0.09 -0.25 -0.15 0.14 -0.42 -0.35 -0.09 0.12 23 1 -0.08 0.08 -0.24 0.18 -0.17 0.54 -0.05 -0.07 -0.04 24 1 0.15 -0.14 0.46 -0.14 0.14 -0.44 0.15 0.38 0.13 25 1 -0.02 0.00 -0.01 0.03 -0.01 0.02 0.01 0.01 -0.01 26 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 27 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 0.01 31 32 33 A A A Frequencies -- 1024.9041 1056.8237 1070.1637 Red. masses -- 1.8260 2.2324 1.9901 Frc consts -- 1.1301 1.4690 1.3429 IR Inten -- 19.9749 6.0354 0.6295 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.13 -0.01 -0.02 0.02 -0.01 0.00 -0.08 0.09 2 6 -0.03 -0.08 0.09 -0.01 -0.01 0.02 0.06 -0.01 -0.10 3 7 -0.01 0.02 -0.03 -0.02 0.01 -0.01 0.10 -0.06 0.04 4 6 0.05 -0.01 -0.01 0.03 -0.01 0.01 -0.13 0.05 -0.02 5 1 0.19 -0.08 0.18 0.06 -0.03 0.05 -0.30 0.12 -0.26 6 1 -0.13 0.02 0.00 -0.02 0.00 0.01 0.17 -0.04 -0.01 7 1 -0.05 0.01 0.08 -0.01 0.00 0.02 0.01 -0.01 -0.16 8 1 -0.09 0.15 -0.08 -0.04 0.04 -0.02 0.27 -0.13 0.08 9 6 -0.03 0.05 -0.09 0.02 0.00 -0.01 -0.10 0.04 0.05 10 1 0.04 -0.30 -0.44 -0.04 -0.01 0.03 0.15 -0.07 -0.30 11 1 0.07 0.00 0.29 -0.04 0.01 0.04 0.17 -0.01 0.09 12 1 0.06 -0.18 0.06 -0.01 -0.05 -0.11 0.05 0.11 0.47 13 1 0.18 -0.13 0.56 -0.03 -0.01 0.08 0.28 -0.05 -0.11 14 6 -0.02 -0.01 0.01 0.03 0.01 0.00 -0.06 0.01 -0.03 15 6 0.00 -0.01 0.00 0.06 -0.05 -0.04 0.02 -0.02 0.00 16 6 0.00 -0.01 0.00 -0.04 0.17 0.07 0.00 0.02 0.00 17 6 0.02 -0.01 -0.01 -0.14 -0.02 0.04 -0.03 -0.01 0.01 18 6 0.02 0.03 0.00 -0.02 -0.18 -0.05 0.02 -0.01 -0.01 19 6 -0.02 0.02 0.02 0.05 0.06 0.00 0.01 0.02 0.02 20 1 -0.04 0.03 -0.01 0.33 0.25 -0.01 0.05 0.09 -0.05 21 1 0.05 0.02 0.01 0.30 -0.32 -0.21 0.11 -0.05 -0.05 22 1 0.02 -0.04 -0.04 -0.16 -0.01 0.05 -0.03 -0.04 0.00 23 1 -0.01 -0.03 0.01 0.25 0.40 0.03 0.07 0.07 0.01 24 1 0.03 -0.03 -0.02 0.36 -0.18 -0.16 0.11 -0.05 -0.14 25 1 -0.04 -0.04 -0.03 -0.03 0.02 -0.01 -0.16 0.02 0.03 26 8 0.02 0.13 -0.01 -0.01 0.00 0.00 0.01 0.04 -0.01 27 1 0.03 0.05 -0.03 0.00 -0.06 -0.01 0.00 0.09 0.01 34 35 36 A A A Frequencies -- 1096.6964 1101.5338 1135.6741 Red. masses -- 1.7105 1.7025 2.0443 Frc consts -- 1.2122 1.2171 1.5534 IR Inten -- 14.5718 13.4227 7.5474 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.06 0.01 0.07 0.00 0.01 -0.15 0.01 2 6 -0.06 -0.11 -0.10 0.02 -0.04 0.03 0.01 0.04 -0.08 3 7 -0.05 0.03 -0.06 0.02 -0.01 0.02 -0.10 0.07 -0.05 4 6 0.03 0.04 0.08 -0.01 0.02 -0.02 0.03 -0.13 0.08 5 1 -0.10 -0.10 -0.17 0.05 -0.04 0.05 -0.19 0.27 -0.14 6 1 0.40 -0.24 0.19 -0.06 -0.01 0.00 0.05 0.20 -0.11 7 1 -0.13 -0.02 -0.26 -0.09 0.02 -0.02 0.57 -0.12 0.26 8 1 0.33 -0.04 -0.03 -0.02 0.00 0.01 -0.15 -0.02 -0.03 9 6 0.05 0.09 0.05 -0.03 0.02 -0.02 0.02 -0.01 0.04 10 1 -0.14 -0.11 0.10 0.04 -0.09 -0.18 -0.02 0.07 0.14 11 1 -0.14 0.10 0.44 0.06 0.00 0.09 -0.04 0.01 -0.04 12 1 -0.01 -0.19 -0.23 0.03 -0.03 0.11 -0.02 0.06 -0.03 13 1 -0.25 -0.08 0.08 0.08 -0.05 0.13 0.20 0.01 -0.17 14 6 0.02 0.01 -0.02 0.02 0.06 0.01 -0.02 0.01 0.00 15 6 0.00 0.00 0.01 -0.08 -0.05 0.01 -0.04 -0.02 0.01 16 6 0.00 0.00 0.00 0.05 -0.04 -0.03 0.02 -0.02 -0.01 17 6 0.01 0.01 0.00 0.00 0.08 0.03 -0.01 0.03 0.01 18 6 -0.01 -0.01 0.00 -0.06 -0.07 0.00 -0.01 -0.02 0.00 19 6 0.01 -0.01 0.00 0.09 -0.04 -0.05 0.04 0.00 -0.01 20 1 -0.02 -0.03 -0.01 0.35 0.14 -0.06 0.20 0.13 -0.04 21 1 -0.05 0.01 0.02 -0.28 0.01 0.09 -0.06 0.00 0.02 22 1 0.01 0.03 0.01 -0.03 0.49 0.17 -0.02 0.18 0.07 23 1 -0.02 -0.01 0.00 0.23 0.09 -0.05 0.12 0.05 -0.02 24 1 -0.06 0.03 0.00 -0.44 0.09 0.16 -0.18 0.04 0.05 25 1 0.01 0.04 0.03 -0.11 0.10 -0.03 -0.01 -0.17 0.02 26 8 0.00 0.00 -0.01 -0.01 -0.05 0.00 0.02 0.08 0.01 27 1 -0.01 0.06 -0.02 -0.02 0.03 0.01 0.02 0.12 0.00 37 38 39 A A A Frequencies -- 1154.9477 1191.8012 1194.8022 Red. masses -- 2.0973 1.1088 2.2351 Frc consts -- 1.6483 0.9279 1.8799 IR Inten -- 30.8753 0.3720 38.9550 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.16 0.05 0.00 0.00 0.00 0.00 0.04 -0.01 2 6 0.10 -0.08 -0.05 -0.01 0.00 0.01 -0.14 -0.08 0.06 3 7 -0.09 0.05 0.00 0.01 0.01 0.00 0.19 0.08 0.02 4 6 0.04 -0.08 0.02 -0.01 0.00 0.00 -0.13 -0.07 -0.05 5 1 -0.01 0.13 0.03 -0.02 0.02 -0.01 -0.25 0.30 -0.14 6 1 -0.12 0.16 -0.09 -0.01 0.02 -0.02 -0.13 0.30 -0.26 7 1 0.27 -0.05 0.22 0.03 0.00 0.01 0.44 -0.06 0.22 8 1 -0.26 -0.07 0.03 0.02 -0.01 0.00 0.23 -0.11 0.08 9 6 -0.05 0.07 0.00 0.01 0.00 0.00 0.06 0.03 -0.02 10 1 0.04 -0.12 -0.24 -0.01 0.00 0.02 -0.12 -0.08 0.08 11 1 0.09 0.03 0.28 -0.01 0.00 0.00 -0.13 0.05 0.15 12 1 0.05 -0.06 0.19 0.00 -0.01 -0.03 0.00 -0.13 -0.24 13 1 0.28 -0.11 -0.03 -0.02 0.00 0.01 -0.15 -0.07 0.16 14 6 0.05 0.02 -0.03 -0.01 0.00 0.00 0.01 0.00 0.01 15 6 0.04 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 16 6 -0.03 0.01 0.02 -0.04 -0.03 0.00 0.00 0.01 0.00 17 6 0.01 -0.02 -0.01 0.00 0.06 0.02 0.00 -0.01 0.00 18 6 0.00 0.00 0.00 0.04 -0.01 -0.02 0.00 0.00 0.00 19 6 -0.03 -0.01 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 20 1 -0.23 -0.16 0.01 -0.11 -0.09 0.01 -0.04 -0.04 0.02 21 1 0.00 0.00 0.00 0.39 -0.15 -0.18 -0.03 0.01 0.01 22 1 0.02 -0.14 -0.05 -0.04 0.64 0.22 0.01 -0.11 -0.04 23 1 -0.16 -0.08 0.03 -0.40 -0.30 0.04 0.07 0.06 0.00 24 1 0.16 -0.03 -0.08 0.17 -0.08 -0.08 -0.03 0.01 0.03 25 1 -0.22 0.35 -0.08 0.01 -0.01 0.00 0.07 0.05 0.00 26 8 -0.02 -0.10 -0.02 0.00 0.00 0.00 0.00 -0.02 -0.01 27 1 -0.03 0.05 -0.01 0.00 0.03 0.00 -0.01 0.04 0.00 40 41 42 A A A Frequencies -- 1206.9285 1219.1898 1237.7199 Red. masses -- 1.1993 1.8728 2.2694 Frc consts -- 1.0293 1.6401 2.0484 IR Inten -- 3.9953 5.9459 33.3164 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.01 -0.08 0.03 -0.01 -0.08 -0.11 0.06 2 6 -0.01 -0.01 -0.01 0.01 0.03 0.09 -0.02 -0.01 -0.09 3 7 0.00 0.01 0.01 0.01 -0.02 -0.09 0.02 0.00 0.10 4 6 0.00 0.00 -0.02 -0.03 0.00 0.09 0.01 0.01 -0.10 5 1 0.04 -0.01 0.04 -0.25 0.08 -0.22 0.20 -0.05 0.18 6 1 -0.06 0.02 -0.02 0.33 -0.06 0.07 -0.33 0.08 -0.09 7 1 -0.02 0.01 0.03 0.17 -0.06 -0.12 -0.16 0.06 0.11 8 1 -0.02 -0.04 0.03 0.16 0.20 -0.17 -0.09 -0.19 0.17 9 6 0.01 0.01 0.00 -0.03 -0.05 -0.02 0.03 0.04 0.02 10 1 -0.02 0.00 0.03 0.07 0.03 -0.06 -0.06 -0.02 0.07 11 1 -0.02 0.01 0.03 0.07 -0.06 -0.21 -0.08 0.05 0.15 12 1 0.00 -0.02 -0.04 -0.02 0.07 0.07 0.01 -0.04 -0.08 13 1 -0.06 0.00 -0.02 0.17 0.01 0.28 -0.07 0.00 -0.32 14 6 -0.07 -0.01 0.02 0.16 0.03 -0.03 0.18 0.04 -0.07 15 6 0.03 -0.02 -0.02 0.05 0.00 -0.02 0.05 -0.01 -0.01 16 6 -0.01 -0.04 -0.01 -0.06 0.01 0.02 -0.06 0.02 0.03 17 6 -0.01 -0.01 0.00 0.01 0.00 0.00 0.01 0.01 0.00 18 6 -0.03 0.03 0.02 -0.05 -0.03 0.01 -0.05 -0.05 0.00 19 6 0.04 0.03 0.00 0.03 0.01 -0.01 0.04 0.01 -0.01 20 1 0.45 0.34 -0.04 0.03 0.00 0.00 -0.07 -0.08 -0.01 21 1 -0.38 0.17 0.19 -0.33 0.07 0.14 -0.28 0.04 0.11 22 1 -0.01 -0.02 0.00 0.01 -0.02 -0.01 0.01 0.01 0.00 23 1 -0.26 -0.23 0.01 -0.32 -0.18 0.05 -0.26 -0.12 0.05 24 1 0.46 -0.20 -0.21 0.06 -0.01 -0.01 -0.10 0.06 0.03 25 1 0.02 0.05 -0.03 0.02 -0.06 0.05 -0.31 -0.20 0.07 26 8 0.00 -0.01 0.00 -0.02 0.01 0.00 -0.01 0.07 0.00 27 1 0.00 0.13 -0.02 0.00 -0.28 0.03 0.01 -0.26 0.04 43 44 45 A A A Frequencies -- 1281.8927 1333.0889 1347.2390 Red. masses -- 1.2544 1.4779 1.3975 Frc consts -- 1.2145 1.5474 1.4945 IR Inten -- 36.7759 7.0295 28.5626 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.00 0.02 -0.04 0.07 -0.01 0.04 0.00 2 6 0.03 -0.04 -0.01 -0.08 0.05 -0.06 -0.12 0.02 -0.03 3 7 -0.01 0.00 0.01 0.00 -0.01 0.02 -0.01 -0.05 0.01 4 6 0.00 -0.01 0.00 0.01 0.01 -0.02 0.01 0.02 -0.02 5 1 -0.01 0.02 -0.01 0.05 -0.03 0.04 0.08 -0.08 0.05 6 1 -0.04 0.03 -0.02 -0.04 -0.02 0.00 0.00 -0.08 0.04 7 1 0.01 0.00 0.02 -0.03 0.01 0.02 -0.01 0.01 0.02 8 1 0.02 -0.01 0.01 0.01 -0.01 0.02 0.05 0.03 -0.01 9 6 -0.01 0.04 -0.01 0.03 -0.04 0.02 0.04 0.01 0.00 10 1 -0.01 -0.06 -0.09 0.00 0.05 0.12 -0.06 -0.03 0.07 11 1 0.03 0.02 0.15 -0.09 -0.01 -0.15 -0.10 0.03 0.05 12 1 0.03 -0.06 0.05 -0.04 0.09 -0.08 0.00 0.02 -0.08 13 1 0.07 -0.04 -0.28 0.28 -0.02 0.38 0.84 -0.15 -0.09 14 6 0.00 -0.10 0.00 0.02 -0.09 -0.05 0.00 0.06 0.04 15 6 -0.02 0.03 0.01 -0.01 0.02 0.01 0.03 -0.02 -0.02 16 6 0.02 0.02 0.00 0.03 0.04 0.00 -0.03 -0.03 0.00 17 6 0.00 -0.02 -0.01 0.00 -0.02 -0.01 0.00 0.03 0.01 18 6 -0.02 0.02 0.01 -0.04 0.02 0.02 0.04 -0.02 -0.02 19 6 0.01 0.03 0.00 0.02 0.03 0.01 -0.03 -0.02 0.00 20 1 0.17 0.15 0.00 0.12 0.12 -0.02 -0.06 -0.05 0.00 21 1 0.10 -0.02 -0.04 0.13 -0.05 -0.06 -0.08 0.03 0.04 22 1 0.00 0.04 0.01 0.00 -0.02 -0.01 0.00 -0.02 -0.01 23 1 -0.09 -0.06 0.01 -0.15 -0.09 0.02 0.08 0.06 -0.01 24 1 -0.10 0.06 0.07 -0.20 0.10 0.09 0.07 -0.04 -0.02 25 1 0.68 0.04 0.09 -0.09 0.67 -0.25 0.30 -0.13 0.12 26 8 -0.02 0.02 -0.01 0.00 -0.02 -0.03 0.00 -0.01 0.00 27 1 0.02 -0.52 0.03 0.00 -0.01 0.00 0.00 0.12 -0.01 46 47 48 A A A Frequencies -- 1364.5970 1377.9113 1398.6880 Red. masses -- 1.9070 1.5962 1.3324 Frc consts -- 2.0922 1.7856 1.5357 IR Inten -- 0.9094 49.8700 9.0472 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.02 -0.07 0.03 -0.04 0.05 0.00 2 6 0.02 -0.01 0.00 0.03 0.02 -0.04 0.03 0.00 -0.13 3 7 0.00 0.01 0.00 0.00 0.01 0.01 -0.03 0.02 0.03 4 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.02 -0.02 -0.03 5 1 -0.01 0.01 -0.01 -0.01 0.05 -0.02 0.01 0.07 -0.01 6 1 0.00 0.01 -0.01 -0.07 0.06 -0.04 -0.16 0.06 -0.05 7 1 0.00 0.00 0.00 -0.04 0.00 0.01 -0.08 0.01 0.07 8 1 0.00 -0.01 0.00 0.04 -0.03 0.03 0.22 -0.10 0.08 9 6 -0.01 0.00 0.00 -0.01 -0.02 0.01 -0.02 -0.05 -0.02 10 1 0.01 0.00 -0.01 0.03 0.03 0.01 0.00 0.21 0.19 11 1 0.01 0.00 0.01 0.01 -0.02 -0.07 0.00 -0.06 0.13 12 1 0.00 0.00 0.01 -0.02 0.04 0.01 0.03 0.18 0.23 13 1 -0.11 0.01 0.01 -0.22 0.06 0.20 -0.09 0.00 0.65 14 6 -0.02 0.01 0.00 -0.02 0.11 0.04 0.01 -0.01 0.00 15 6 0.14 -0.04 -0.06 0.03 -0.01 -0.01 0.00 0.00 0.00 16 6 -0.06 -0.03 0.01 -0.07 -0.07 0.00 0.01 0.01 0.00 17 6 -0.01 0.14 0.05 0.00 0.05 0.01 0.00 -0.01 0.00 18 6 0.06 -0.01 -0.03 0.09 -0.04 -0.04 -0.01 0.00 0.00 19 6 -0.13 -0.08 0.02 -0.04 -0.03 0.00 0.01 0.00 0.00 20 1 0.45 0.36 -0.03 -0.13 -0.09 0.01 -0.01 -0.01 0.00 21 1 0.21 -0.06 -0.09 -0.21 0.08 0.10 0.01 -0.01 0.00 22 1 0.02 -0.35 -0.12 0.00 0.10 0.03 0.00 -0.01 0.00 23 1 -0.22 -0.15 0.03 0.25 0.18 -0.03 -0.02 -0.02 0.00 24 1 -0.46 0.21 0.21 0.16 -0.07 -0.08 0.00 0.00 0.00 25 1 -0.04 -0.05 0.01 0.32 0.51 -0.19 0.24 -0.35 0.21 26 8 0.00 0.00 0.00 -0.03 0.01 -0.02 0.01 0.00 0.01 27 1 0.00 0.04 0.00 0.00 -0.45 0.03 0.00 0.08 -0.01 49 50 51 A A A Frequencies -- 1439.4410 1463.2751 1483.2380 Red. masses -- 1.2663 1.5110 1.1857 Frc consts -- 1.5459 1.9062 1.5369 IR Inten -- 13.3714 60.2333 2.5725 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.17 0.05 -0.01 0.04 0.01 0.00 2 6 -0.01 0.00 0.04 -0.04 0.00 -0.01 0.01 0.00 0.00 3 7 0.03 -0.01 -0.01 0.01 -0.01 0.00 -0.03 0.01 0.00 4 6 0.00 0.01 0.03 0.02 -0.01 0.02 -0.09 0.02 -0.06 5 1 -0.06 -0.04 -0.08 -0.10 0.08 -0.14 0.32 -0.16 0.48 6 1 0.01 -0.02 0.04 -0.12 0.09 -0.02 0.47 -0.20 0.00 7 1 0.00 -0.01 -0.07 -0.13 -0.02 -0.07 0.44 0.02 0.18 8 1 -0.23 0.07 -0.05 -0.07 0.04 -0.02 0.12 -0.04 0.03 9 6 0.02 -0.04 -0.13 0.01 -0.01 0.00 -0.01 -0.02 -0.01 10 1 -0.21 0.26 0.37 -0.01 -0.01 0.02 0.09 0.14 0.01 11 1 -0.14 -0.03 0.54 -0.09 0.01 0.01 0.02 -0.03 0.14 12 1 0.17 0.23 0.44 0.00 0.08 0.00 -0.03 0.11 -0.02 13 1 0.00 0.01 -0.17 0.18 -0.04 0.12 -0.02 0.01 0.04 14 6 0.00 0.00 0.00 -0.04 0.01 0.00 -0.01 0.00 0.00 15 6 0.00 0.00 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 16 6 -0.01 0.00 0.00 0.02 -0.01 -0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 6 0.01 0.00 0.00 -0.01 0.02 0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.01 0.00 0.00 20 1 -0.01 0.00 0.00 0.07 0.04 -0.02 0.02 0.01 0.00 21 1 -0.02 0.01 0.01 0.11 -0.03 -0.05 0.01 0.00 -0.01 22 1 0.00 0.02 0.01 0.01 -0.06 -0.02 0.00 0.01 0.00 23 1 0.01 0.01 0.00 0.02 -0.01 -0.01 0.02 0.01 0.00 24 1 -0.01 0.01 0.01 0.08 -0.04 -0.05 0.02 0.00 -0.01 25 1 -0.04 0.16 -0.08 -0.44 -0.29 0.05 -0.10 -0.05 0.00 26 8 0.00 0.00 0.00 -0.06 0.04 0.00 -0.01 0.01 0.00 27 1 0.00 0.02 -0.02 0.01 -0.70 0.06 0.00 -0.21 0.01 52 53 54 A A A Frequencies -- 1499.1366 1514.1384 1524.3627 Red. masses -- 2.1644 1.1926 1.0674 Frc consts -- 2.8660 1.6110 1.4614 IR Inten -- 11.1339 16.6544 8.9855 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.00 0.01 -0.01 0.00 -0.02 0.00 0.00 2 6 -0.01 -0.01 -0.01 -0.01 0.02 0.07 0.00 -0.02 -0.02 3 7 0.01 0.00 0.00 -0.05 0.00 -0.01 0.03 -0.01 0.00 4 6 0.00 0.01 0.01 0.04 -0.05 -0.04 -0.01 -0.03 0.02 5 1 -0.02 -0.04 -0.02 -0.01 0.48 0.04 0.05 0.38 0.22 6 1 0.00 0.02 0.00 0.07 -0.04 -0.03 0.36 0.22 -0.16 7 1 0.02 -0.01 -0.05 -0.39 0.06 0.30 -0.32 -0.02 -0.15 8 1 -0.14 0.01 -0.01 0.58 -0.03 0.02 -0.33 0.04 -0.03 9 6 0.00 0.00 0.01 -0.02 -0.01 -0.03 0.01 -0.02 0.02 10 1 0.02 -0.03 -0.03 0.08 0.18 0.03 0.21 0.00 -0.19 11 1 -0.04 0.01 -0.02 0.16 -0.05 0.15 -0.26 0.03 0.13 12 1 -0.02 0.03 -0.03 -0.01 -0.03 -0.04 -0.12 0.36 -0.17 13 1 0.02 -0.02 0.07 0.08 0.01 -0.19 -0.02 -0.03 0.01 14 6 0.00 -0.15 -0.05 0.00 -0.01 -0.01 0.00 0.00 0.00 15 6 0.09 0.06 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 16 6 -0.13 0.00 0.04 -0.01 0.00 0.00 0.01 0.00 0.00 17 6 0.00 -0.13 -0.04 0.00 -0.01 0.00 0.00 0.01 0.00 18 6 0.13 0.03 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 19 6 -0.08 0.04 0.04 -0.01 0.00 0.00 0.01 0.00 0.00 20 1 0.08 0.18 0.03 0.02 0.02 0.00 -0.02 -0.01 0.00 21 1 -0.31 0.22 0.18 -0.02 0.02 0.01 0.00 -0.01 0.00 22 1 -0.04 0.59 0.20 0.00 0.05 0.02 0.00 -0.02 -0.01 23 1 0.23 0.29 0.01 0.02 0.03 0.00 -0.02 -0.02 0.00 24 1 -0.14 0.17 0.10 -0.02 0.02 0.01 0.00 -0.01 0.00 25 1 -0.19 -0.16 0.06 -0.13 0.08 -0.05 0.09 -0.02 0.02 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.03 0.00 0.00 0.02 0.00 0.00 0.07 -0.02 55 56 57 A A A Frequencies -- 1529.1499 1535.2674 1546.1707 Red. masses -- 1.0848 1.0470 2.2497 Frc consts -- 1.4945 1.4540 3.1688 IR Inten -- 0.5017 4.1863 6.9737 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 -0.01 0.00 -0.05 -0.01 0.01 2 6 -0.03 0.00 -0.04 -0.01 -0.01 0.02 0.00 0.00 0.00 3 7 0.04 -0.01 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 4 6 -0.01 0.00 0.01 0.01 0.01 0.02 0.00 0.00 0.00 5 1 0.01 0.16 0.08 -0.03 -0.29 -0.12 -0.02 0.04 -0.02 6 1 0.20 0.03 -0.03 -0.27 0.15 -0.03 0.02 -0.06 0.03 7 1 -0.12 0.01 -0.03 0.14 -0.06 -0.25 -0.02 0.02 0.06 8 1 -0.38 0.03 -0.03 0.12 -0.01 0.01 -0.06 0.00 0.00 9 6 -0.04 0.02 0.00 -0.03 -0.03 0.01 0.00 0.00 0.00 10 1 -0.01 0.31 0.23 0.42 0.39 -0.14 -0.02 -0.03 0.00 11 1 0.59 -0.10 0.02 0.20 -0.08 0.32 -0.04 0.01 -0.02 12 1 0.03 -0.48 -0.09 -0.18 0.17 -0.35 0.01 0.01 0.02 13 1 0.04 -0.02 0.09 0.03 -0.01 -0.08 -0.02 0.00 0.00 14 6 0.00 0.00 0.00 0.01 0.00 0.00 0.14 0.01 -0.04 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.09 0.05 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 -0.12 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.01 -0.03 18 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.11 0.09 0.07 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.10 -0.01 20 1 0.00 0.00 0.00 0.02 0.01 0.00 0.40 0.23 -0.06 21 1 0.00 0.00 0.00 0.02 -0.01 -0.01 0.41 -0.11 -0.18 22 1 0.00 0.00 0.00 0.01 0.00 0.00 0.12 0.05 -0.03 23 1 0.00 0.00 0.00 0.02 0.01 0.00 0.41 0.27 -0.06 24 1 0.00 0.00 -0.01 0.01 0.00 0.00 0.37 -0.08 -0.14 25 1 0.03 -0.02 0.01 -0.01 0.03 -0.02 0.00 0.01 0.01 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 27 1 0.00 -0.02 0.00 0.00 0.03 -0.01 0.00 0.10 -0.01 58 59 60 A A A Frequencies -- 1549.7948 1644.5281 1666.5479 Red. masses -- 1.0613 5.5858 5.5670 Frc consts -- 1.5019 8.9006 9.1098 IR Inten -- 20.2651 0.6141 3.4321 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.04 0.01 -0.04 -0.01 0.01 2 6 0.00 0.02 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 3 7 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.17 -0.09 0.25 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.08 0.52 -0.31 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.01 -0.13 -0.53 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.31 -0.03 0.03 0.03 0.00 0.00 -0.01 0.00 0.00 9 6 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.19 -0.08 0.11 -0.01 -0.01 0.00 -0.01 0.00 0.01 11 1 0.03 0.01 -0.09 0.00 0.00 -0.01 0.00 0.00 0.00 12 1 0.09 -0.15 0.16 0.00 -0.01 0.01 0.00 0.00 0.00 13 1 0.05 0.01 -0.04 0.02 0.00 0.01 0.01 0.00 0.00 14 6 0.01 0.00 0.00 0.03 -0.29 -0.11 0.21 0.03 -0.06 15 6 0.00 0.00 0.00 -0.11 0.17 0.09 -0.28 0.04 0.11 16 6 -0.01 0.00 0.00 -0.05 -0.20 -0.05 0.25 0.11 -0.05 17 6 0.00 0.00 0.00 -0.02 0.34 0.12 -0.13 -0.03 0.03 18 6 0.00 0.01 0.00 0.08 -0.18 -0.09 0.26 -0.02 -0.10 19 6 -0.01 -0.01 0.00 0.08 0.19 0.04 -0.28 -0.13 0.05 20 1 0.02 0.01 0.00 -0.28 -0.07 0.07 0.30 0.31 0.00 21 1 0.02 0.00 -0.01 -0.23 -0.08 0.05 -0.24 0.19 0.15 22 1 0.00 0.01 0.00 0.02 -0.47 -0.16 -0.15 0.00 0.05 23 1 0.02 0.02 0.00 0.23 -0.02 -0.08 -0.22 -0.25 0.00 24 1 0.01 0.00 0.00 0.28 0.01 -0.09 0.28 -0.21 -0.16 25 1 -0.04 0.02 -0.01 -0.16 -0.07 0.03 -0.02 0.02 0.00 26 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.02 0.01 0.01 0.07 -0.01 0.00 0.05 -0.01 61 62 63 A A A Frequencies -- 2916.5813 2955.4318 2975.2386 Red. masses -- 1.0817 1.0829 1.0591 Frc consts -- 5.4214 5.5727 5.5240 IR Inten -- 68.5345 58.4810 89.3232 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.07 0.00 -0.01 -0.01 0.00 0.00 0.00 2 6 0.00 0.01 0.00 -0.01 -0.08 0.00 0.00 0.00 0.00 3 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.07 0.02 5 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.16 -0.05 0.10 6 1 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 -0.10 -0.14 7 1 0.00 0.01 0.00 -0.01 -0.05 0.01 0.08 0.94 -0.19 8 1 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 9 6 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 0.02 -0.01 0.01 0.01 -0.01 0.01 11 1 0.00 0.01 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 13 1 -0.04 -0.18 -0.01 0.17 0.96 0.02 0.02 0.06 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.12 0.39 0.89 -0.02 0.07 0.16 0.00 0.00 0.00 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 64 65 66 A A A Frequencies -- 3069.0926 3096.4984 3132.9468 Red. masses -- 1.0360 1.0750 1.1034 Frc consts -- 5.7497 6.0728 6.3810 IR Inten -- 12.3756 39.5859 29.0455 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 -0.06 -0.05 0.00 0.03 -0.02 -0.06 5 1 -0.03 0.00 0.02 0.63 0.11 -0.44 -0.36 -0.07 0.24 6 1 -0.01 -0.04 -0.07 0.05 0.28 0.51 0.06 0.27 0.45 7 1 0.00 -0.03 0.01 0.01 0.22 -0.04 0.01 0.01 -0.01 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 9 6 0.00 -0.02 -0.05 0.00 0.00 0.00 0.04 -0.05 0.02 10 1 0.39 -0.30 0.36 0.01 -0.01 0.00 -0.35 0.26 -0.33 11 1 0.11 0.61 0.02 0.01 0.07 0.00 0.09 0.41 0.02 12 1 -0.45 -0.08 0.15 -0.05 -0.01 0.02 -0.19 -0.05 0.08 13 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 8 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 67 68 69 A A A Frequencies -- 3140.3781 3148.1015 3167.3083 Red. masses -- 1.1022 1.1017 1.0868 Frc consts -- 6.4043 6.4328 6.4234 IR Inten -- 21.7567 16.8594 11.8016 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 -0.02 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 5 1 -0.33 -0.07 0.22 -0.04 -0.01 0.03 0.00 0.00 0.00 6 1 0.06 0.30 0.51 0.01 0.04 0.06 0.00 0.00 0.00 7 1 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.03 0.05 -0.02 -0.08 -0.04 0.01 0.00 0.00 0.00 10 1 0.35 -0.26 0.32 0.09 -0.09 0.10 0.00 0.00 0.00 11 1 -0.09 -0.41 -0.02 0.08 0.49 0.03 0.00 0.01 0.00 12 1 0.07 0.02 -0.03 0.78 0.13 -0.28 0.00 0.00 0.00 13 1 0.00 -0.03 0.00 0.01 0.03 0.00 0.00 0.01 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.06 -0.03 20 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.46 0.67 0.39 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.16 -0.35 -0.06 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.14 0.02 -0.04 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.07 0.04 24 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 26 8 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 70 71 72 A A A Frequencies -- 3181.3416 3191.8751 3205.3768 Red. masses -- 1.0867 1.0919 1.0968 Frc consts -- 6.4799 6.5542 6.6393 IR Inten -- 0.9648 34.1094 30.6539 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 7 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 16 6 0.03 -0.04 -0.02 0.03 -0.04 -0.02 -0.02 0.03 0.01 17 6 -0.05 -0.01 0.01 0.02 0.01 0.00 -0.06 -0.01 0.02 18 6 0.01 0.02 0.00 -0.03 -0.05 -0.01 -0.02 -0.04 -0.01 19 6 -0.01 0.02 0.01 0.01 -0.02 -0.01 0.01 -0.01 -0.01 20 1 0.15 -0.22 -0.13 -0.14 0.19 0.12 -0.08 0.11 0.07 21 1 -0.12 -0.26 -0.04 0.29 0.61 0.10 0.23 0.48 0.08 22 1 0.60 0.09 -0.17 -0.21 -0.04 0.06 0.68 0.11 -0.20 23 1 -0.33 0.48 0.27 -0.33 0.47 0.26 0.19 -0.28 -0.16 24 1 -0.04 -0.09 -0.01 -0.05 -0.10 -0.02 0.05 0.11 0.02 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 8 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 73 74 75 A A A Frequencies -- 3231.8288 3466.0038 3608.7093 Red. masses -- 1.0918 1.0736 1.0648 Frc consts -- 6.7189 7.5992 8.1699 IR Inten -- 3.5296 0.9080 113.9057 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 7 0.00 0.00 0.00 0.00 -0.02 -0.07 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 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 1 0.00 0.00 0.00 -0.03 0.35 0.93 0.00 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.04 -0.08 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.05 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.10 0.14 0.08 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.42 0.87 0.13 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 -0.01 -0.01 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 27 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.99 -0.08 -0.04 ------------------- - 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 7 and mass 14.00307 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 8 and mass 15.99491 Atom 27 has atomic number 1 and mass 1.00783 Molecular mass: 165.11536 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 835.301765 3654.914032 3852.192764 X 0.999968 -0.007463 0.003021 Y 0.007216 0.997164 0.074912 Z -0.003571 -0.074888 0.997186 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10369 0.02370 0.02248 Rotational constants (GHZ): 2.16059 0.49378 0.46850 Zero-point vibrational energy 621804.9 (Joules/Mol) 148.61493 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 69.22 94.84 120.22 189.82 297.51 (Kelvin) 308.28 324.15 361.67 407.11 456.13 509.97 597.03 601.98 664.09 752.71 875.54 905.35 914.52 989.51 1030.21 1096.50 1186.99 1205.60 1243.97 1248.62 1331.14 1344.61 1397.79 1435.04 1465.01 1474.61 1520.53 1539.72 1577.90 1584.86 1633.98 1661.71 1714.73 1719.05 1736.50 1754.14 1780.80 1844.36 1918.02 1938.37 1963.35 1982.50 2012.40 2071.03 2105.32 2134.05 2156.92 2178.50 2193.22 2200.10 2208.90 2224.59 2229.81 2366.11 2397.79 4196.30 4252.20 4280.70 4415.73 4455.17 4507.61 4518.30 4529.41 4557.04 4577.24 4592.39 4611.82 4649.87 4986.80 5192.12 Zero-point correction= 0.236833 (Hartree/Particle) Thermal correction to Energy= 0.248689 Thermal correction to Enthalpy= 0.249633 Thermal correction to Gibbs Free Energy= 0.198777 Sum of electronic and zero-point Energies= -519.819334 Sum of electronic and thermal Energies= -519.807478 Sum of electronic and thermal Enthalpies= -519.806534 Sum of electronic and thermal Free Energies= -519.857390 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 156.054 45.587 107.035 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.213 Rotational 0.889 2.981 30.843 Vibrational 154.277 39.625 34.980 Vibration 1 0.595 1.978 4.894 Vibration 2 0.597 1.971 4.272 Vibration 3 0.600 1.960 3.805 Vibration 4 0.612 1.921 2.918 Vibration 5 0.641 1.830 2.072 Vibration 6 0.644 1.819 2.007 Vibration 7 0.650 1.803 1.916 Vibration 8 0.663 1.760 1.721 Vibration 9 0.682 1.705 1.516 Vibration 10 0.704 1.641 1.325 Vibration 11 0.730 1.566 1.146 Vibration 12 0.778 1.438 0.909 Vibration 13 0.781 1.430 0.897 Vibration 14 0.819 1.335 0.762 Vibration 15 0.878 1.199 0.603 Vibration 16 0.967 1.014 0.435 Q Log10(Q) Ln(Q) Total Bot 0.370849D-91 -91.430803 -210.527204 Total V=0 0.319573D+18 17.504570 40.305763 Vib (Bot) 0.362243-105 -105.441000 -242.786875 Vib (Bot) 1 0.429793D+01 0.633259 1.458133 Vib (Bot) 2 0.313034D+01 0.495591 1.141140 Vib (Bot) 3 0.246322D+01 0.391504 0.901471 Vib (Bot) 4 0.154445D+01 0.188775 0.434670 Vib (Bot) 5 0.961750D+00 -0.016938 -0.039001 Vib (Bot) 6 0.925371D+00 -0.033684 -0.077560 Vib (Bot) 7 0.876005D+00 -0.057493 -0.132384 Vib (Bot) 8 0.775911D+00 -0.110188 -0.253718 Vib (Bot) 9 0.678418D+00 -0.168503 -0.387992 Vib (Bot) 10 0.594001D+00 -0.226213 -0.520875 Vib (Bot) 11 0.519024D+00 -0.284813 -0.655805 Vib (Bot) 12 0.424779D+00 -0.371837 -0.856186 Vib (Bot) 13 0.420186D+00 -0.376558 -0.867057 Vib (Bot) 14 0.368026D+00 -0.434122 -0.999603 Vib (Bot) 15 0.307640D+00 -0.511958 -1.178826 Vib (Bot) 16 0.243220D+00 -0.614000 -1.413787 Vib (V=0) 0.312157D+04 3.494373 8.046092 Vib (V=0) 1 0.482691D+01 0.683670 1.574207 Vib (V=0) 2 0.367002D+01 0.564668 1.300196 Vib (V=0) 3 0.301346D+01 0.479065 1.103088 Vib (V=0) 4 0.212337D+01 0.327026 0.753005 Vib (V=0) 5 0.158396D+01 0.199743 0.459926 Vib (V=0) 6 0.155181D+01 0.190840 0.439424 Vib (V=0) 7 0.150865D+01 0.178590 0.411218 Vib (V=0) 8 0.142306D+01 0.153223 0.352809 Vib (V=0) 9 0.134276D+01 0.128000 0.294730 Vib (V=0) 10 0.127643D+01 0.105996 0.244064 Vib (V=0) 11 0.122068D+01 0.086603 0.199412 Vib (V=0) 12 0.115608D+01 0.062987 0.145033 Vib (V=0) 13 0.115311D+01 0.061872 0.142465 Vib (V=0) 14 0.112084D+01 0.049544 0.114079 Vib (V=0) 15 0.108706D+01 0.036254 0.083479 Vib (V=0) 16 0.105602D+01 0.023671 0.054505 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.833943D+08 7.921136 18.239091 Rotational 0.122761D+07 6.089061 14.020580 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000117 0.000000432 -0.000017363 2 6 -0.000027742 -0.000016627 0.000011305 3 7 0.000019756 0.000002003 -0.000014670 4 6 0.000003352 -0.000002636 0.000024325 5 1 -0.000001370 -0.000003070 -0.000002465 6 1 -0.000001228 0.000000009 -0.000002393 7 1 0.000000742 0.000001588 -0.000004965 8 1 0.000002697 0.000007493 -0.000004883 9 6 0.000009982 -0.000000697 0.000007241 10 1 -0.000002045 -0.000004440 0.000001502 11 1 -0.000006871 -0.000002260 -0.000001159 12 1 -0.000003044 -0.000003481 -0.000001601 13 1 0.000007579 0.000006567 -0.000005961 14 6 0.000003764 -0.000005125 0.000007355 15 6 0.000004343 0.000007926 0.000007607 16 6 -0.000003569 0.000010641 -0.000003168 17 6 -0.000007333 -0.000003882 -0.000003402 18 6 -0.000006254 -0.000004468 -0.000003938 19 6 0.000009833 -0.000005494 0.000004865 20 1 0.000002091 0.000001578 -0.000003992 21 1 0.000003898 -0.000001057 -0.000001840 22 1 0.000001246 -0.000000086 0.000001995 23 1 -0.000001580 0.000000592 0.000003397 24 1 -0.000003411 0.000003346 -0.000001503 25 1 -0.000004005 0.000003479 -0.000001854 26 8 -0.000007258 0.000003195 0.000002823 27 1 0.000006311 0.000004474 0.000002742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027742 RMS 0.000007166 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016998 RMS 0.000003826 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 --- 0.00217 0.00299 0.00395 0.00493 0.00536 Eigenvalues --- 0.01655 0.01676 0.01734 0.01773 0.02109 Eigenvalues --- 0.02322 0.02393 0.02473 0.02678 0.02761 Eigenvalues --- 0.02844 0.04451 0.04613 0.04775 0.05045 Eigenvalues --- 0.05684 0.06005 0.06487 0.06590 0.06917 Eigenvalues --- 0.07590 0.11009 0.11101 0.11483 0.11956 Eigenvalues --- 0.12504 0.12709 0.12936 0.13209 0.13838 Eigenvalues --- 0.14843 0.16558 0.17500 0.17762 0.17948 Eigenvalues --- 0.18936 0.19308 0.19546 0.19976 0.20566 Eigenvalues --- 0.20846 0.23243 0.24217 0.29138 0.29395 Eigenvalues --- 0.29793 0.30426 0.30636 0.31228 0.31387 Eigenvalues --- 0.33863 0.34077 0.34252 0.34453 0.35179 Eigenvalues --- 0.35506 0.35882 0.35906 0.35944 0.36154 Eigenvalues --- 0.37128 0.37644 0.39216 0.41842 0.42317 Eigenvalues --- 0.42987 0.47252 0.47382 0.47954 0.51346 Angle between quadratic step and forces= 73.71 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032355 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94229 0.00000 0.00000 0.00005 0.00005 2.94233 R2 2.86352 -0.00001 0.00000 -0.00002 -0.00002 2.86350 R3 2.09393 0.00000 0.00000 -0.00001 -0.00001 2.09392 R4 2.67733 0.00000 0.00000 -0.00001 -0.00001 2.67731 R5 2.78914 0.00002 0.00000 0.00007 0.00007 2.78921 R6 2.89031 0.00000 0.00000 -0.00002 -0.00002 2.89030 R7 2.08945 -0.00001 0.00000 -0.00005 -0.00005 2.08941 R8 2.76467 0.00002 0.00000 0.00008 0.00008 2.76475 R9 1.92774 0.00000 0.00000 -0.00001 -0.00001 1.92773 R10 2.06861 0.00000 0.00000 -0.00001 -0.00001 2.06860 R11 2.06621 0.00000 0.00000 0.00001 0.00001 2.06622 R12 2.08716 0.00000 0.00000 -0.00002 -0.00002 2.08714 R13 2.06779 0.00000 0.00000 -0.00001 -0.00001 2.06778 R14 2.06842 0.00000 0.00000 -0.00001 -0.00001 2.06841 R15 2.06598 0.00000 0.00000 0.00001 0.00001 2.06599 R16 2.64383 0.00001 0.00000 0.00002 0.00002 2.64385 R17 2.64795 0.00000 0.00000 0.00000 0.00000 2.64795 R18 2.63856 0.00001 0.00000 0.00001 0.00001 2.63857 R19 2.04897 0.00000 0.00000 0.00000 0.00000 2.04897 R20 2.63733 0.00001 0.00000 0.00002 0.00002 2.63734 R21 2.05447 0.00000 0.00000 0.00000 0.00000 2.05446 R22 2.63938 0.00001 0.00000 0.00001 0.00001 2.63938 R23 2.05393 0.00000 0.00000 -0.00001 -0.00001 2.05392 R24 2.63542 0.00001 0.00000 0.00002 0.00002 2.63545 R25 2.05422 0.00000 0.00000 0.00000 0.00000 2.05422 R26 2.05718 0.00000 0.00000 -0.00001 -0.00001 2.05717 R27 1.84832 0.00001 0.00000 0.00002 0.00002 1.84834 A1 1.98334 0.00000 0.00000 -0.00002 -0.00002 1.98332 A2 1.85472 0.00000 0.00000 0.00001 0.00001 1.85474 A3 1.90680 0.00000 0.00000 -0.00003 -0.00003 1.90677 A4 1.87613 0.00000 0.00000 0.00000 0.00000 1.87613 A5 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A6 1.91419 0.00000 0.00000 0.00004 0.00004 1.91423 A7 1.83201 0.00001 0.00000 0.00001 0.00001 1.83202 A8 1.96280 -0.00001 0.00000 -0.00004 -0.00004 1.96276 A9 1.88645 0.00000 0.00000 0.00004 0.00004 1.88649 A10 1.94052 0.00000 0.00000 -0.00004 -0.00004 1.94048 A11 1.94828 0.00000 0.00000 -0.00001 -0.00001 1.94827 A12 1.89346 0.00000 0.00000 0.00003 0.00003 1.89349 A13 2.02912 -0.00001 0.00000 -0.00010 -0.00010 2.02903 A14 1.87770 0.00000 0.00000 -0.00001 -0.00001 1.87769 A15 1.88743 0.00001 0.00000 0.00001 0.00001 1.88744 A16 1.89782 0.00000 0.00000 -0.00001 -0.00001 1.89782 A17 1.92572 -0.00001 0.00000 -0.00003 -0.00003 1.92569 A18 1.98718 0.00000 0.00000 -0.00004 -0.00004 1.98715 A19 1.87616 0.00000 0.00000 0.00004 0.00004 1.87620 A20 1.88868 0.00000 0.00000 0.00002 0.00002 1.88870 A21 1.88489 0.00000 0.00000 0.00001 0.00001 1.88491 A22 1.94661 0.00000 0.00000 0.00002 0.00002 1.94663 A23 1.93040 0.00000 0.00000 -0.00001 -0.00001 1.93039 A24 1.91965 0.00000 0.00000 -0.00003 -0.00003 1.91961 A25 1.89564 0.00000 0.00000 0.00004 0.00004 1.89568 A26 1.88024 0.00000 0.00000 0.00001 0.00001 1.88025 A27 1.88967 0.00000 0.00000 -0.00003 -0.00003 1.88963 A28 2.11716 -0.00001 0.00000 -0.00003 -0.00003 2.11713 A29 2.09100 0.00000 0.00000 0.00002 0.00002 2.09102 A30 2.07499 0.00000 0.00000 0.00001 0.00001 2.07499 A31 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A32 2.07297 0.00000 0.00000 0.00002 0.00002 2.07299 A33 2.10886 0.00000 0.00000 -0.00003 -0.00003 2.10883 A34 2.10119 0.00000 0.00000 -0.00001 -0.00001 2.10118 A35 2.08765 0.00000 0.00000 0.00000 0.00000 2.08765 A36 2.09434 0.00000 0.00000 0.00001 0.00001 2.09435 A37 2.08640 0.00000 0.00000 0.00000 0.00000 2.08640 A38 2.09927 0.00000 0.00000 0.00000 0.00000 2.09926 A39 2.09749 0.00000 0.00000 0.00000 0.00000 2.09749 A40 2.09473 0.00000 0.00000 0.00001 0.00001 2.09473 A41 2.09726 0.00000 0.00000 0.00000 0.00000 2.09726 A42 2.09117 0.00000 0.00000 -0.00001 -0.00001 2.09116 A43 2.10773 0.00000 0.00000 -0.00001 -0.00001 2.10772 A44 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A45 2.08711 0.00000 0.00000 0.00001 0.00001 2.08711 A46 1.81267 0.00000 0.00000 0.00002 0.00002 1.81269 D1 3.14158 0.00001 0.00000 0.00035 0.00035 -3.14126 D2 -1.02950 0.00000 0.00000 0.00029 0.00029 -1.02921 D3 1.06023 0.00000 0.00000 0.00034 0.00034 1.06057 D4 1.08201 0.00001 0.00000 0.00036 0.00036 1.08237 D5 -3.08907 0.00000 0.00000 0.00030 0.00030 -3.08877 D6 -0.99933 0.00000 0.00000 0.00034 0.00034 -0.99899 D7 -0.98196 0.00000 0.00000 0.00032 0.00032 -0.98164 D8 1.13015 0.00000 0.00000 0.00026 0.00026 1.13041 D9 -3.06330 0.00000 0.00000 0.00030 0.00030 -3.06299 D10 1.84484 0.00000 0.00000 -0.00015 -0.00015 1.84469 D11 -1.28691 0.00000 0.00000 -0.00014 -0.00014 -1.28705 D12 -2.39118 0.00000 0.00000 -0.00014 -0.00014 -2.39132 D13 0.76026 0.00000 0.00000 -0.00014 -0.00014 0.76012 D14 -0.30411 0.00000 0.00000 -0.00009 -0.00009 -0.30421 D15 2.84732 0.00000 0.00000 -0.00009 -0.00009 2.84724 D16 0.61699 0.00000 0.00000 -0.00013 -0.00013 0.61687 D17 2.80989 0.00000 0.00000 -0.00017 -0.00017 2.80972 D18 -1.40940 0.00000 0.00000 -0.00015 -0.00015 -1.40955 D19 3.12347 0.00000 0.00000 0.00001 0.00001 3.12348 D20 -1.04140 0.00000 0.00000 -0.00005 -0.00005 -1.04145 D21 0.99677 0.00000 0.00000 0.00007 0.00007 0.99684 D22 3.11508 0.00000 0.00000 0.00001 0.00001 3.11510 D23 -1.12029 0.00000 0.00000 0.00006 0.00006 -1.12023 D24 0.99803 0.00000 0.00000 0.00000 0.00000 0.99803 D25 3.10395 0.00000 0.00000 0.00038 0.00038 3.10433 D26 -1.06756 0.00000 0.00000 0.00045 0.00045 -1.06712 D27 1.01892 0.00000 0.00000 0.00038 0.00038 1.01929 D28 -1.13055 0.00000 0.00000 0.00034 0.00034 -1.13020 D29 0.98113 0.00000 0.00000 0.00041 0.00041 0.98154 D30 3.06761 0.00000 0.00000 0.00034 0.00034 3.06795 D31 1.01828 0.00000 0.00000 0.00033 0.00033 1.01861 D32 3.12996 0.00000 0.00000 0.00040 0.00040 3.13035 D33 -1.06675 0.00000 0.00000 0.00033 0.00033 -1.06642 D34 2.98263 0.00000 0.00000 -0.00075 -0.00075 2.98189 D35 -1.24694 0.00000 0.00000 -0.00072 -0.00072 -1.24765 D36 0.87561 0.00000 0.00000 -0.00075 -0.00075 0.87486 D37 0.86949 0.00000 0.00000 -0.00067 -0.00067 0.86881 D38 2.92310 0.00000 0.00000 -0.00065 -0.00065 2.92246 D39 -1.23753 0.00000 0.00000 -0.00068 -0.00068 -1.23821 D40 -3.12481 0.00000 0.00000 -0.00001 -0.00001 -3.12482 D41 0.03014 0.00000 0.00000 0.00006 0.00006 0.03020 D42 0.00702 0.00000 0.00000 -0.00002 -0.00002 0.00701 D43 -3.12121 0.00000 0.00000 0.00006 0.00006 -3.12115 D44 3.11956 0.00000 0.00000 0.00001 0.00001 3.11957 D45 -0.03078 0.00000 0.00000 0.00002 0.00002 -0.03076 D46 -0.01243 0.00000 0.00000 0.00002 0.00002 -0.01241 D47 3.12042 0.00000 0.00000 0.00002 0.00002 3.12044 D48 0.00232 0.00000 0.00000 0.00000 0.00000 0.00232 D49 -3.13611 0.00000 0.00000 0.00003 0.00003 -3.13608 D50 3.13028 0.00000 0.00000 -0.00007 -0.00007 3.13020 D51 -0.00816 0.00000 0.00000 -0.00004 -0.00004 -0.00820 D52 -0.00640 0.00000 0.00000 0.00001 0.00001 -0.00639 D53 -3.14001 0.00000 0.00000 -0.00001 -0.00001 -3.14001 D54 3.13202 0.00000 0.00000 -0.00002 -0.00002 3.13200 D55 -0.00159 0.00000 0.00000 -0.00004 -0.00004 -0.00162 D56 0.00105 0.00000 0.00000 -0.00001 -0.00001 0.00104 D57 -3.13130 0.00000 0.00000 -0.00001 -0.00001 -3.13131 D58 3.13466 0.00000 0.00000 0.00001 0.00001 3.13467 D59 0.00231 0.00000 0.00000 0.00000 0.00000 0.00232 D60 0.00846 0.00000 0.00000 -0.00001 -0.00001 0.00845 D61 -3.12440 0.00000 0.00000 -0.00001 -0.00001 -3.12440 D62 3.14084 0.00000 0.00000 0.00000 0.00000 3.14083 D63 0.00798 0.00000 0.00000 0.00000 0.00000 0.00798 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001318 0.001800 YES RMS Displacement 0.000324 0.001200 YES Predicted change in Energy=-1.451721D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.557 -DE/DX = 0.0 ! ! R2 R(1,14) 1.5153 -DE/DX = 0.0 ! ! R3 R(1,25) 1.1081 -DE/DX = 0.0 ! ! R4 R(1,26) 1.4168 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4759 -DE/DX = 0.0 ! ! R6 R(2,9) 1.5295 -DE/DX = 0.0 ! ! R7 R(2,13) 1.1057 -DE/DX = 0.0 ! ! R8 R(3,4) 1.463 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0201 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0947 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0934 -DE/DX = 0.0 ! ! R12 R(4,7) 1.1045 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0942 -DE/DX = 0.0 ! ! R14 R(9,11) 1.0946 -DE/DX = 0.0 ! ! R15 R(9,12) 1.0933 -DE/DX = 0.0 ! ! R16 R(14,15) 1.3991 -DE/DX = 0.0 ! ! R17 R(14,19) 1.4012 -DE/DX = 0.0 ! ! R18 R(15,16) 1.3963 -DE/DX = 0.0 ! ! R19 R(15,24) 1.0843 -DE/DX = 0.0 ! ! R20 R(16,17) 1.3956 -DE/DX = 0.0 ! ! R21 R(16,23) 1.0872 -DE/DX = 0.0 ! ! R22 R(17,18) 1.3967 -DE/DX = 0.0 ! ! R23 R(17,22) 1.0869 -DE/DX = 0.0 ! ! R24 R(18,19) 1.3946 -DE/DX = 0.0 ! ! R25 R(18,21) 1.087 -DE/DX = 0.0 ! ! R26 R(19,20) 1.0886 -DE/DX = 0.0 ! ! R27 R(26,27) 0.9781 -DE/DX = 0.0 ! ! A1 A(2,1,14) 113.6369 -DE/DX = 0.0 ! ! A2 A(2,1,25) 106.2679 -DE/DX = 0.0 ! ! A3 A(2,1,26) 109.2517 -DE/DX = 0.0 ! ! A4 A(14,1,25) 107.4943 -DE/DX = 0.0 ! ! A5 A(14,1,26) 110.3751 -DE/DX = 0.0 ! ! A6 A(25,1,26) 109.6752 -DE/DX = 0.0 ! ! A7 A(1,2,3) 104.9664 -DE/DX = 0.0 ! ! A8 A(1,2,9) 112.4602 -DE/DX = 0.0 ! ! A9 A(1,2,13) 108.0856 -DE/DX = 0.0 ! ! A10 A(3,2,9) 111.1835 -DE/DX = 0.0 ! ! A11 A(3,2,13) 111.6282 -DE/DX = 0.0 ! ! A12 A(9,2,13) 108.4874 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.2602 -DE/DX = 0.0 ! ! A14 A(2,3,8) 107.584 -DE/DX = 0.0 ! ! A15 A(4,3,8) 108.1416 -DE/DX = 0.0 ! ! A16 A(3,4,5) 108.7372 -DE/DX = 0.0 ! ! A17 A(3,4,6) 110.3356 -DE/DX = 0.0 ! ! A18 A(3,4,7) 113.8573 -DE/DX = 0.0 ! ! A19 A(5,4,6) 107.4959 -DE/DX = 0.0 ! ! A20 A(5,4,7) 108.2133 -DE/DX = 0.0 ! ! A21 A(6,4,7) 107.9963 -DE/DX = 0.0 ! ! A22 A(2,9,10) 111.5324 -DE/DX = 0.0 ! ! A23 A(2,9,11) 110.6038 -DE/DX = 0.0 ! ! A24 A(2,9,12) 109.9876 -DE/DX = 0.0 ! ! A25 A(10,9,11) 108.6122 -DE/DX = 0.0 ! ! A26 A(10,9,12) 107.7296 -DE/DX = 0.0 ! ! A27 A(11,9,12) 108.27 -DE/DX = 0.0 ! ! A28 A(1,14,15) 121.3043 -DE/DX = 0.0 ! ! A29 A(1,14,19) 119.8054 -DE/DX = 0.0 ! ! A30 A(15,14,19) 118.8879 -DE/DX = 0.0 ! ! A31 A(14,15,16) 120.3943 -DE/DX = 0.0 ! ! A32 A(14,15,24) 118.7725 -DE/DX = 0.0 ! ! A33 A(16,15,24) 120.8287 -DE/DX = 0.0 ! ! A34 A(15,16,17) 120.3891 -DE/DX = 0.0 ! ! A35 A(15,16,23) 119.6137 -DE/DX = 0.0 ! ! A36 A(17,16,23) 119.997 -DE/DX = 0.0 ! ! A37 A(16,17,18) 119.542 -DE/DX = 0.0 ! ! A38 A(16,17,22) 120.2791 -DE/DX = 0.0 ! ! A39 A(18,17,22) 120.1773 -DE/DX = 0.0 ! ! A40 A(17,18,19) 120.019 -DE/DX = 0.0 ! ! A41 A(17,18,21) 120.1639 -DE/DX = 0.0 ! ! A42 A(19,18,21) 119.815 -DE/DX = 0.0 ! ! A43 A(14,19,18) 120.764 -DE/DX = 0.0 ! ! A44 A(14,19,20) 119.6518 -DE/DX = 0.0 ! ! A45 A(18,19,20) 119.5824 -DE/DX = 0.0 ! ! A46 A(1,26,27) 103.8584 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -180.0009 -DE/DX = 0.0 ! ! D2 D(14,1,2,9) -58.9862 -DE/DX = 0.0 ! ! D3 D(14,1,2,13) 60.747 -DE/DX = 0.0 ! ! D4 D(25,1,2,3) 61.9947 -DE/DX = 0.0 ! ! D5 D(25,1,2,9) -176.9906 -DE/DX = 0.0 ! ! D6 D(25,1,2,13) -57.2574 -DE/DX = 0.0 ! ! D7 D(26,1,2,3) -56.2619 -DE/DX = 0.0 ! ! D8 D(26,1,2,9) 64.7528 -DE/DX = 0.0 ! ! D9 D(26,1,2,13) -175.514 -DE/DX = 0.0 ! ! D10 D(2,1,14,15) 105.7015 -DE/DX = 0.0 ! ! D11 D(2,1,14,19) -73.7344 -DE/DX = 0.0 ! ! D12 D(25,1,14,15) -137.0045 -DE/DX = 0.0 ! ! D13 D(25,1,14,19) 43.5596 -DE/DX = 0.0 ! ! D14 D(26,1,14,15) -17.4244 -DE/DX = 0.0 ! ! D15 D(26,1,14,19) 163.1397 -DE/DX = 0.0 ! ! D16 D(2,1,26,27) 35.351 -DE/DX = 0.0 ! ! D17 D(14,1,26,27) 160.9947 -DE/DX = 0.0 ! ! D18 D(25,1,26,27) -80.7528 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 178.9616 -DE/DX = 0.0 ! ! D20 D(1,2,3,8) -59.6678 -DE/DX = 0.0 ! ! D21 D(9,2,3,4) 57.1105 -DE/DX = 0.0 ! ! D22 D(9,2,3,8) 178.4811 -DE/DX = 0.0 ! ! D23 D(13,2,3,4) -64.1877 -DE/DX = 0.0 ! ! D24 D(13,2,3,8) 57.183 -DE/DX = 0.0 ! ! D25 D(1,2,9,10) 177.8431 -DE/DX = 0.0 ! ! D26 D(1,2,9,11) -61.1668 -DE/DX = 0.0 ! ! D27 D(1,2,9,12) 58.3795 -DE/DX = 0.0 ! ! D28 D(3,2,9,10) -64.7755 -DE/DX = 0.0 ! ! D29 D(3,2,9,11) 56.2146 -DE/DX = 0.0 ! ! D30 D(3,2,9,12) 175.761 -DE/DX = 0.0 ! ! D31 D(13,2,9,10) 58.3434 -DE/DX = 0.0 ! ! D32 D(13,2,9,11) 179.3335 -DE/DX = 0.0 ! ! D33 D(13,2,9,12) -61.1201 -DE/DX = 0.0 ! ! D34 D(2,3,4,5) 170.8922 -DE/DX = 0.0 ! ! D35 D(2,3,4,6) -71.4443 -DE/DX = 0.0 ! ! D36 D(2,3,4,7) 50.1688 -DE/DX = 0.0 ! ! D37 D(8,3,4,5) 49.8181 -DE/DX = 0.0 ! ! D38 D(8,3,4,6) 167.4816 -DE/DX = 0.0 ! ! D39 D(8,3,4,7) -70.9054 -DE/DX = 0.0 ! ! D40 D(1,14,15,16) -179.0385 -DE/DX = 0.0 ! ! D41 D(1,14,15,24) 1.727 -DE/DX = 0.0 ! ! D42 D(19,14,15,16) 0.4024 -DE/DX = 0.0 ! ! D43 D(19,14,15,24) -178.8321 -DE/DX = 0.0 ! ! D44 D(1,14,19,18) 178.7375 -DE/DX = 0.0 ! ! D45 D(1,14,19,20) -1.7635 -DE/DX = 0.0 ! ! D46 D(15,14,19,18) -0.712 -DE/DX = 0.0 ! ! D47 D(15,14,19,20) 178.787 -DE/DX = 0.0 ! ! D48 D(14,15,16,17) 0.133 -DE/DX = 0.0 ! ! D49 D(14,15,16,23) -179.6859 -DE/DX = 0.0 ! ! D50 D(24,15,16,17) 179.3516 -DE/DX = 0.0 ! ! D51 D(24,15,16,23) -0.4673 -DE/DX = 0.0 ! ! D52 D(15,16,17,18) -0.3669 -DE/DX = 0.0 ! ! D53 D(15,16,17,22) -179.9092 -DE/DX = 0.0 ! ! D54 D(23,16,17,18) 179.4514 -DE/DX = 0.0 ! ! D55 D(23,16,17,22) -0.0909 -DE/DX = 0.0 ! ! D56 D(16,17,18,19) 0.06 -DE/DX = 0.0 ! ! D57 D(16,17,18,21) -179.4101 -DE/DX = 0.0 ! ! D58 D(22,17,18,19) 179.6027 -DE/DX = 0.0 ! ! D59 D(22,17,18,21) 0.1326 -DE/DX = 0.0 ! ! D60 D(17,18,19,14) 0.4846 -DE/DX = 0.0 ! ! D61 D(17,18,19,20) -179.0147 -DE/DX = 0.0 ! ! D62 D(21,18,19,14) 179.9566 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 22 minutes 32.3 seconds. File lengths (MBytes): RWF= 142 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon May 20 07:28:46 2019.