Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/199662/Gau-1694597.inp" -scrdir="/scratch/webmo-1704971/199662/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1694600. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 22-Jan-2025 ****************************************** ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------- C7H15ON N,N-diethylpropamide C1 ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 N 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 6 B6 5 A5 4 D4 0 H 6 B7 5 A6 4 D5 0 H 6 B8 5 A7 4 D6 0 H 5 B9 6 A8 7 D7 0 H 5 B10 6 A9 7 D8 0 C 4 B11 5 A10 6 D9 0 C 12 B12 4 A11 5 D10 0 H 13 B13 12 A12 4 D11 0 H 13 B14 12 A13 4 D12 0 H 13 B15 12 A14 4 D13 0 H 12 B16 13 A15 14 D14 0 H 12 B17 13 A16 14 D15 0 O 3 B18 2 A17 1 D16 0 H 2 B19 1 A18 3 D17 0 H 2 B20 1 A19 3 D18 0 H 1 B21 2 A20 3 D19 0 H 1 B22 2 A21 3 D20 0 H 1 B23 2 A22 3 D21 0 Variables: B1 1.52513 B2 1.52784 B3 1.37739 B4 1.49124 B5 1.5238 B6 1.09287 B7 1.0893 B8 1.09381 B9 1.0965 B10 1.09956 B11 1.48653 B12 1.53018 B13 1.09309 B14 1.09481 B15 1.09414 B16 1.10823 B17 1.10657 B18 1.22572 B19 1.09758 B20 1.09259 B21 1.09253 B22 1.09051 B23 1.08984 A1 112.37514 A2 118.51359 A3 111.9281 A4 120.3092 A5 106.34705 A6 113.75678 A7 113.29485 A8 108.52453 A9 108.65887 A10 128.98352 A11 119.37004 A12 106.4825 A13 113.26926 A14 113.14363 A15 107.44442 A16 106.77356 A17 120.38774 A18 110.23955 A19 110.08862 A20 110.15144 A21 111.12935 A22 111.10437 D1 179.87461 D2 -175.37657 D3 -176.23225 D4 175.03896 D5 -67.69675 D6 57.30658 D7 53.59991 D8 -59.99056 D9 16.66914 D10 -19.25135 D11 -173.79486 D12 -55.78916 D13 68.74396 D14 60.95415 D15 -52.64528 D16 0.45221 D17 122.09089 D18 -121.96166 D19 -179.89137 D20 -59.4739 D21 59.76071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5251 estimate D2E/DX2 ! ! R2 R(1,22) 1.0925 estimate D2E/DX2 ! ! R3 R(1,23) 1.0905 estimate D2E/DX2 ! ! R4 R(1,24) 1.0898 estimate D2E/DX2 ! ! R5 R(2,3) 1.5278 estimate D2E/DX2 ! ! R6 R(2,20) 1.0976 estimate D2E/DX2 ! ! R7 R(2,21) 1.0926 estimate D2E/DX2 ! ! R8 R(3,4) 1.3774 estimate D2E/DX2 ! ! R9 R(3,19) 1.2257 estimate D2E/DX2 ! ! R10 R(4,5) 1.4912 estimate D2E/DX2 ! ! R11 R(4,12) 1.4865 estimate D2E/DX2 ! ! R12 R(5,6) 1.5238 estimate D2E/DX2 ! ! R13 R(5,10) 1.0965 estimate D2E/DX2 ! ! R14 R(5,11) 1.0996 estimate D2E/DX2 ! ! R15 R(6,7) 1.0929 estimate D2E/DX2 ! ! R16 R(6,8) 1.0893 estimate D2E/DX2 ! ! R17 R(6,9) 1.0938 estimate D2E/DX2 ! ! R18 R(12,13) 1.5302 estimate D2E/DX2 ! ! R19 R(12,17) 1.1082 estimate D2E/DX2 ! ! R20 R(12,18) 1.1066 estimate D2E/DX2 ! ! R21 R(13,14) 1.0931 estimate D2E/DX2 ! ! R22 R(13,15) 1.0948 estimate D2E/DX2 ! ! R23 R(13,16) 1.0941 estimate D2E/DX2 ! ! A1 A(2,1,22) 110.1514 estimate D2E/DX2 ! ! A2 A(2,1,23) 111.1293 estimate D2E/DX2 ! ! A3 A(2,1,24) 111.1044 estimate D2E/DX2 ! ! A4 A(22,1,23) 108.6124 estimate D2E/DX2 ! ! A5 A(22,1,24) 108.5699 estimate D2E/DX2 ! ! A6 A(23,1,24) 107.1696 estimate D2E/DX2 ! ! A7 A(1,2,3) 112.3751 estimate D2E/DX2 ! ! A8 A(1,2,20) 110.2395 estimate D2E/DX2 ! ! A9 A(1,2,21) 110.0886 estimate D2E/DX2 ! ! A10 A(3,2,20) 109.2227 estimate D2E/DX2 ! ! A11 A(3,2,21) 109.2062 estimate D2E/DX2 ! ! A12 A(20,2,21) 105.4699 estimate D2E/DX2 ! ! A13 A(2,3,4) 118.5136 estimate D2E/DX2 ! ! A14 A(2,3,19) 120.3877 estimate D2E/DX2 ! ! A15 A(4,3,19) 121.0961 estimate D2E/DX2 ! ! A16 A(3,4,5) 111.9281 estimate D2E/DX2 ! ! A17 A(3,4,12) 117.9016 estimate D2E/DX2 ! ! A18 A(5,4,12) 128.9835 estimate D2E/DX2 ! ! A19 A(4,5,6) 120.3092 estimate D2E/DX2 ! ! A20 A(4,5,10) 105.4637 estimate D2E/DX2 ! ! A21 A(4,5,11) 107.8993 estimate D2E/DX2 ! ! A22 A(6,5,10) 108.5245 estimate D2E/DX2 ! ! A23 A(6,5,11) 108.6589 estimate D2E/DX2 ! ! A24 A(10,5,11) 104.9438 estimate D2E/DX2 ! ! A25 A(5,6,7) 106.347 estimate D2E/DX2 ! ! A26 A(5,6,8) 113.7568 estimate D2E/DX2 ! ! A27 A(5,6,9) 113.2948 estimate D2E/DX2 ! ! A28 A(7,6,8) 106.7947 estimate D2E/DX2 ! ! A29 A(7,6,9) 107.3871 estimate D2E/DX2 ! ! A30 A(8,6,9) 108.8387 estimate D2E/DX2 ! ! A31 A(4,12,13) 119.37 estimate D2E/DX2 ! ! A32 A(4,12,17) 109.4399 estimate D2E/DX2 ! ! A33 A(4,12,18) 106.8622 estimate D2E/DX2 ! ! A34 A(13,12,17) 107.4444 estimate D2E/DX2 ! ! A35 A(13,12,18) 106.7736 estimate D2E/DX2 ! ! A36 A(17,12,18) 106.2103 estimate D2E/DX2 ! ! A37 A(12,13,14) 106.4825 estimate D2E/DX2 ! ! A38 A(12,13,15) 113.2693 estimate D2E/DX2 ! ! A39 A(12,13,16) 113.1436 estimate D2E/DX2 ! ! A40 A(14,13,15) 107.5509 estimate D2E/DX2 ! ! A41 A(14,13,16) 107.1633 estimate D2E/DX2 ! ! A42 A(15,13,16) 108.8802 estimate D2E/DX2 ! ! D1 D(22,1,2,3) -179.8914 estimate D2E/DX2 ! ! D2 D(22,1,2,20) -57.8005 estimate D2E/DX2 ! ! D3 D(22,1,2,21) 58.147 estimate D2E/DX2 ! ! D4 D(23,1,2,3) -59.4739 estimate D2E/DX2 ! ! D5 D(23,1,2,20) 62.617 estimate D2E/DX2 ! ! D6 D(23,1,2,21) 178.5644 estimate D2E/DX2 ! ! D7 D(24,1,2,3) 59.7607 estimate D2E/DX2 ! ! D8 D(24,1,2,20) -178.1484 estimate D2E/DX2 ! ! D9 D(24,1,2,21) -62.2009 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 179.8746 estimate D2E/DX2 ! ! D11 D(1,2,3,19) 0.4522 estimate D2E/DX2 ! ! D12 D(20,2,3,4) 57.2086 estimate D2E/DX2 ! ! D13 D(20,2,3,19) -122.2138 estimate D2E/DX2 ! ! D14 D(21,2,3,4) -57.6637 estimate D2E/DX2 ! ! D15 D(21,2,3,19) 122.9139 estimate D2E/DX2 ! ! D16 D(2,3,4,5) -175.3766 estimate D2E/DX2 ! ! D17 D(2,3,4,12) -6.7023 estimate D2E/DX2 ! ! D18 D(19,3,4,5) 4.0416 estimate D2E/DX2 ! ! D19 D(19,3,4,12) 172.7159 estimate D2E/DX2 ! ! D20 D(3,4,5,6) -176.2323 estimate D2E/DX2 ! ! D21 D(3,4,5,10) -53.3065 estimate D2E/DX2 ! ! D22 D(3,4,5,11) 58.4409 estimate D2E/DX2 ! ! D23 D(12,4,5,6) 16.6691 estimate D2E/DX2 ! ! D24 D(12,4,5,10) 139.5949 estimate D2E/DX2 ! ! D25 D(12,4,5,11) -108.6577 estimate D2E/DX2 ! ! D26 D(3,4,12,13) 174.3028 estimate D2E/DX2 ! ! D27 D(3,4,12,17) -61.4047 estimate D2E/DX2 ! ! D28 D(3,4,12,18) 53.1976 estimate D2E/DX2 ! ! D29 D(5,4,12,13) -19.2514 estimate D2E/DX2 ! ! D30 D(5,4,12,17) 105.0411 estimate D2E/DX2 ! ! D31 D(5,4,12,18) -140.3566 estimate D2E/DX2 ! ! D32 D(4,5,6,7) 175.039 estimate D2E/DX2 ! ! D33 D(4,5,6,8) -67.6967 estimate D2E/DX2 ! ! D34 D(4,5,6,9) 57.3066 estimate D2E/DX2 ! ! D35 D(10,5,6,7) 53.5999 estimate D2E/DX2 ! ! D36 D(10,5,6,8) 170.8642 estimate D2E/DX2 ! ! D37 D(10,5,6,9) -64.1325 estimate D2E/DX2 ! ! D38 D(11,5,6,7) -59.9906 estimate D2E/DX2 ! ! D39 D(11,5,6,8) 57.2737 estimate D2E/DX2 ! ! D40 D(11,5,6,9) -177.7229 estimate D2E/DX2 ! ! D41 D(4,12,13,14) -173.7949 estimate D2E/DX2 ! ! D42 D(4,12,13,15) -55.7892 estimate D2E/DX2 ! ! D43 D(4,12,13,16) 68.744 estimate D2E/DX2 ! ! D44 D(17,12,13,14) 60.9542 estimate D2E/DX2 ! ! D45 D(17,12,13,15) 178.9599 estimate D2E/DX2 ! ! D46 D(17,12,13,16) -56.507 estimate D2E/DX2 ! ! D47 D(18,12,13,14) -52.6453 estimate D2E/DX2 ! ! D48 D(18,12,13,15) 65.3604 estimate D2E/DX2 ! ! D49 D(18,12,13,16) -170.1065 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 124 maximum allowed number of steps= 144. 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 1.525134 3 6 0 1.412810 0.000000 2.106735 4 7 0 1.560098 0.002649 3.476228 5 6 0 2.990686 0.113786 3.882261 6 6 0 3.379643 0.048265 5.354128 7 1 0 4.472017 0.061451 5.384491 8 1 0 3.038243 0.903022 5.936709 9 1 0 3.049988 -0.870250 5.848180 10 1 0 3.509446 -0.691495 3.348662 11 1 0 3.392537 1.043028 3.453234 12 6 0 0.337349 0.158674 4.307071 13 6 0 0.443067 0.035127 5.828590 14 1 0 -0.579001 0.071587 6.214467 15 1 0 0.885994 -0.911049 6.155955 16 1 0 0.992072 0.861450 6.290028 17 1 0 -0.137180 1.135290 4.085226 18 1 0 -0.378845 -0.615799 3.972785 19 8 0 2.388639 0.008345 1.365064 20 1 0 -0.547100 0.872460 1.904837 21 1 0 -0.543176 -0.870559 1.900407 22 1 0 -1.025653 0.001945 -0.376381 23 1 0 0.516666 0.876211 -0.393102 24 1 0 0.512045 -0.878395 -0.392418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525134 0.000000 3 C 2.536605 1.527839 0.000000 4 N 3.810259 2.498136 1.377394 0.000000 5 C 4.901948 3.809619 2.378052 1.491240 0.000000 6 C 6.331746 5.107398 3.796883 2.615212 1.523802 7 H 6.999675 5.907398 4.483995 3.481982 2.110397 8 H 6.729850 5.432161 4.257486 3.008247 2.201344 9 H 6.652892 5.361762 4.175656 2.933919 2.199246 10 H 4.899787 4.014926 2.533067 2.073178 1.096502 11 H 4.951973 4.039157 2.611568 2.107310 1.099564 12 C 4.323175 2.806806 2.454236 1.486525 2.687503 13 C 5.845512 4.326347 3.846276 2.604308 3.206984 14 H 6.241792 4.725486 4.565731 3.475406 4.264227 15 H 6.285760 4.802031 4.183746 2.910360 3.263388 16 H 6.425788 4.942724 4.291743 2.996274 3.217266 17 H 4.242260 2.803885 2.757857 2.129437 3.296696 18 H 4.038038 2.552200 2.659206 2.094885 3.448801 19 O 2.751194 2.394011 1.225719 2.267934 2.590339 20 H 2.165389 1.097579 2.154808 2.768777 4.123314 21 H 2.159736 1.092585 2.150889 2.769380 4.169515 22 H 1.092534 2.160492 3.480226 4.639904 5.854871 23 H 1.090513 2.171248 2.796428 4.101656 4.998079 24 H 1.089844 2.170431 2.797985 4.103788 5.039937 6 7 8 9 10 6 C 0.000000 7 H 1.092875 0.000000 8 H 1.089296 1.751826 0.000000 9 H 1.093814 1.762169 1.775519 0.000000 10 H 2.141491 2.374462 3.076118 2.547675 0.000000 11 H 2.145488 2.420439 2.512524 3.084436 1.741601 12 C 3.219327 4.273846 3.241080 3.285135 3.421042 13 C 2.974687 4.053437 2.738588 2.759733 4.010075 14 H 4.051122 5.118764 3.721947 3.767066 5.050795 15 H 2.789533 3.794795 2.823313 2.186151 3.848583 16 H 2.690293 3.683749 2.076867 2.725625 4.171383 17 H 3.893556 4.907740 3.683103 4.157913 4.144580 18 H 4.058981 5.097298 4.223779 3.916472 3.938790 19 O 4.110512 4.527591 4.703442 4.616020 2.383410 20 H 5.291145 6.160947 5.395518 5.614806 4.581065 21 H 5.306687 6.177349 5.680130 5.338140 4.307348 22 H 7.228244 7.963389 7.561898 7.491111 5.909647 23 H 6.474009 7.049058 6.813632 6.958553 5.041353 24 H 6.488806 7.066638 7.043648 6.736935 4.797398 11 12 13 14 15 11 H 0.000000 12 C 3.293220 0.000000 13 C 3.918872 1.530183 0.000000 14 H 4.933683 2.117886 1.093094 0.000000 15 H 4.172035 2.205377 1.094807 1.764995 0.000000 16 H 3.720565 2.203332 1.094139 1.760075 1.780725 17 H 3.587036 1.108229 2.141580 2.420814 3.085824 18 H 4.152706 1.106567 2.131492 2.353232 2.540320 19 O 2.537485 3.589678 4.869192 5.685736 5.104494 20 H 4.236434 2.657532 4.132481 4.383530 4.827699 21 H 4.643590 2.761644 4.150128 4.415884 4.489304 22 H 5.938873 4.880273 6.376512 6.606332 6.867268 23 H 4.805493 4.758009 6.278718 6.745953 6.798592 24 H 5.174760 4.815727 6.288102 6.763415 6.559123 16 17 18 19 20 16 H 0.000000 17 H 2.492258 0.000000 18 H 3.071041 1.771258 0.000000 19 O 5.189745 3.879309 3.853405 0.000000 20 H 4.647480 2.234102 2.553357 3.107509 0.000000 21 H 4.962419 2.993609 2.094434 3.107185 1.743029 22 H 7.017903 4.688261 4.440181 3.832762 2.488125 23 H 6.700034 4.533217 4.699894 2.710835 2.532220 24 H 6.921890 4.952344 4.462918 2.719680 3.076469 21 22 23 24 21 H 0.000000 22 H 2.485520 0.000000 23 H 3.071589 1.772955 0.000000 24 H 2.524005 1.771940 1.754613 0.000000 Stoichiometry C7H15NO Framework group C1[X(C7H15NO)] Deg. of freedom 66 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 3.424174 0.239096 0.000129 2 6 0 1.986767 0.748407 -0.022145 3 6 0 0.966751 -0.389050 -0.029330 4 7 0 -0.373197 -0.070529 -0.046546 5 6 0 -1.235176 -1.282735 0.059975 6 6 0 -2.751408 -1.158210 -0.026676 7 1 0 -3.145048 -2.177639 -0.012922 8 1 0 -3.197956 -0.636949 0.819165 9 1 0 -3.094580 -0.687782 -0.952613 10 1 0 -0.894697 -1.954529 -0.736946 11 1 0 -0.977547 -1.799437 0.995756 12 6 0 -0.749960 1.360356 0.096194 13 6 0 -2.217607 1.768101 -0.049462 14 1 0 -2.240415 2.860549 -0.019589 15 1 0 -2.661343 1.454490 -0.999908 16 1 0 -2.846985 1.409470 0.770542 17 1 0 -0.395527 1.739168 1.075506 18 1 0 -0.185275 1.919335 -0.673977 19 8 0 1.339728 -1.556471 -0.009250 20 1 0 1.799892 1.395907 0.844169 21 1 0 1.826211 1.380705 -0.898595 22 1 0 4.121441 1.080172 0.006620 23 1 0 3.610312 -0.374135 0.882467 24 1 0 3.634821 -0.379642 -0.871966 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6563033 0.9776510 0.7347677 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 351 symmetry adapted cartesian basis functions of A symmetry. There are 333 symmetry adapted basis functions of A symmetry. 333 basis functions, 498 primitive gaussians, 351 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 482.0106769243 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 333 RedAO= T EigKep= 1.21D-05 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -405.883116261 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0047 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.07705 -14.33924 -10.25868 -10.22231 -10.20322 Alpha occ. eigenvalues -- -10.17876 -10.17682 -10.16948 -10.15291 -1.03106 Alpha occ. eigenvalues -- -0.92392 -0.78375 -0.77184 -0.75328 -0.65982 Alpha occ. eigenvalues -- -0.64077 -0.60400 -0.54127 -0.49687 -0.49334 Alpha occ. eigenvalues -- -0.46528 -0.45540 -0.44801 -0.42047 -0.41460 Alpha occ. eigenvalues -- -0.40483 -0.40220 -0.38291 -0.36788 -0.36459 Alpha occ. eigenvalues -- -0.36023 -0.35573 -0.34569 -0.33415 -0.24848 Alpha occ. eigenvalues -- -0.23950 Alpha virt. eigenvalues -- -0.01112 0.00829 0.01808 0.02203 0.02356 Alpha virt. eigenvalues -- 0.02838 0.03829 0.04767 0.04786 0.05707 Alpha virt. eigenvalues -- 0.06000 0.06631 0.07650 0.08190 0.08909 Alpha virt. eigenvalues -- 0.09345 0.09969 0.10636 0.10964 0.11828 Alpha virt. eigenvalues -- 0.12672 0.13373 0.13619 0.14275 0.15126 Alpha virt. eigenvalues -- 0.15322 0.16034 0.16535 0.17807 0.17900 Alpha virt. eigenvalues -- 0.19140 0.19245 0.20278 0.20494 0.20778 Alpha virt. eigenvalues -- 0.21210 0.21672 0.22448 0.22563 0.23692 Alpha virt. eigenvalues -- 0.24197 0.24307 0.24575 0.25868 0.26446 Alpha virt. eigenvalues -- 0.26691 0.27174 0.28013 0.28347 0.29706 Alpha virt. eigenvalues -- 0.30736 0.31154 0.31610 0.32753 0.33745 Alpha virt. eigenvalues -- 0.34965 0.36984 0.38172 0.39201 0.39354 Alpha virt. eigenvalues -- 0.39928 0.40280 0.42090 0.44571 0.47927 Alpha virt. eigenvalues -- 0.48610 0.49919 0.50092 0.51449 0.51816 Alpha virt. eigenvalues -- 0.53420 0.54223 0.54755 0.56286 0.57189 Alpha virt. eigenvalues -- 0.58128 0.58949 0.59164 0.60636 0.60789 Alpha virt. eigenvalues -- 0.62011 0.63411 0.63563 0.64730 0.65286 Alpha virt. eigenvalues -- 0.65981 0.67150 0.67637 0.67862 0.69485 Alpha virt. eigenvalues -- 0.69869 0.71199 0.71420 0.72204 0.73820 Alpha virt. eigenvalues -- 0.74615 0.75436 0.75584 0.76879 0.77672 Alpha virt. eigenvalues -- 0.80241 0.81122 0.82769 0.86018 0.88275 Alpha virt. eigenvalues -- 0.89678 0.91743 0.92334 0.94463 0.96048 Alpha virt. eigenvalues -- 0.96745 0.97869 0.98536 0.99628 1.02428 Alpha virt. eigenvalues -- 1.06335 1.07254 1.08738 1.09945 1.11629 Alpha virt. eigenvalues -- 1.12396 1.13096 1.14740 1.15898 1.18311 Alpha virt. eigenvalues -- 1.20231 1.21463 1.22420 1.23473 1.24255 Alpha virt. eigenvalues -- 1.25541 1.26519 1.27584 1.29397 1.32661 Alpha virt. eigenvalues -- 1.33183 1.36558 1.38497 1.40096 1.42420 Alpha virt. eigenvalues -- 1.43132 1.44903 1.46745 1.47931 1.48469 Alpha virt. eigenvalues -- 1.50740 1.52564 1.52770 1.60878 1.63553 Alpha virt. eigenvalues -- 1.65462 1.68793 1.71055 1.73075 1.74214 Alpha virt. eigenvalues -- 1.75483 1.76013 1.76621 1.79070 1.81704 Alpha virt. eigenvalues -- 1.82747 1.84072 1.86742 1.89424 1.92621 Alpha virt. eigenvalues -- 1.97226 1.99570 2.02043 2.08016 2.10232 Alpha virt. eigenvalues -- 2.11031 2.14585 2.15413 2.16419 2.16793 Alpha virt. eigenvalues -- 2.18227 2.19636 2.22215 2.23385 2.25767 Alpha virt. eigenvalues -- 2.26209 2.29032 2.30858 2.32236 2.33359 Alpha virt. eigenvalues -- 2.35524 2.36416 2.36720 2.37412 2.38088 Alpha virt. eigenvalues -- 2.40196 2.41535 2.42902 2.43364 2.45410 Alpha virt. eigenvalues -- 2.46587 2.50766 2.53498 2.54448 2.59201 Alpha virt. eigenvalues -- 2.60988 2.65548 2.66210 2.69059 2.70782 Alpha virt. eigenvalues -- 2.72260 2.73196 2.77756 2.78793 2.82778 Alpha virt. eigenvalues -- 2.86708 2.88160 2.89400 2.90656 2.92254 Alpha virt. eigenvalues -- 2.92654 2.98210 3.02872 3.15970 3.16915 Alpha virt. eigenvalues -- 3.20114 3.22379 3.23557 3.25200 3.26013 Alpha virt. eigenvalues -- 3.27516 3.28414 3.29190 3.32855 3.35571 Alpha virt. eigenvalues -- 3.36300 3.36951 3.39717 3.43989 3.44597 Alpha virt. eigenvalues -- 3.45737 3.46391 3.46853 3.47619 3.50989 Alpha virt. eigenvalues -- 3.51835 3.54472 3.55262 3.55901 3.57041 Alpha virt. eigenvalues -- 3.60471 3.62547 3.64382 3.65921 3.71788 Alpha virt. eigenvalues -- 3.71991 3.74990 3.76061 3.82663 3.84303 Alpha virt. eigenvalues -- 3.87612 3.93113 3.96698 4.02438 4.15712 Alpha virt. eigenvalues -- 4.18660 4.21598 4.22612 4.22936 4.23343 Alpha virt. eigenvalues -- 4.24280 4.25582 4.25854 4.27433 4.35783 Alpha virt. eigenvalues -- 4.40692 4.44725 4.53804 4.99108 5.10267 Alpha virt. eigenvalues -- 5.10438 5.14408 5.22529 5.33502 5.42778 Alpha virt. eigenvalues -- 5.67302 5.75253 6.11850 6.87442 6.97115 Alpha virt. eigenvalues -- 7.09350 7.28749 7.32988 23.90028 23.93084 Alpha virt. eigenvalues -- 23.94560 23.99319 24.04833 24.08786 24.20298 Alpha virt. eigenvalues -- 35.65157 50.07666 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.555320 0.205249 -0.105775 -0.037690 -0.025210 0.010975 2 C 0.205249 5.308488 0.048315 -0.049171 -0.082825 0.032283 3 C -0.105775 0.048315 5.359812 0.237303 -0.232106 -0.005401 4 N -0.037690 -0.049171 0.237303 6.688683 0.387465 -0.074878 5 C -0.025210 -0.082825 -0.232106 0.387465 5.439823 -0.193354 6 C 0.010975 0.032283 -0.005401 -0.074878 -0.193354 5.562118 7 H -0.000044 0.000368 0.002152 0.003470 -0.012431 0.379997 8 H -0.000040 -0.000728 -0.001493 -0.000430 -0.056918 0.436139 9 H 0.000014 0.000641 0.006521 0.005465 -0.064337 0.431619 10 H -0.002092 -0.005509 0.004642 -0.046246 0.428892 -0.039519 11 H 0.004098 0.004597 0.031258 -0.066106 0.409882 -0.038623 12 C -0.129064 -0.023999 -0.154442 0.333253 -0.117722 0.176379 13 C -0.024947 -0.074153 -0.007978 -0.082044 0.198555 -0.252683 14 H 0.000015 -0.001299 0.005464 0.003612 -0.012952 0.014833 15 H 0.000474 0.004248 0.002136 0.007273 0.006827 -0.011860 16 H -0.000224 -0.000864 -0.002131 -0.001169 0.010218 -0.016273 17 H 0.005186 -0.001629 0.018150 -0.052062 -0.012008 0.003646 18 H 0.000729 -0.009942 -0.002832 -0.069417 -0.000540 0.002032 19 O -0.068243 0.047816 0.280005 -0.021018 -0.060461 0.049913 20 H -0.061350 0.394853 -0.025799 -0.007769 0.003052 -0.000727 21 H 0.021138 0.408450 -0.053984 0.008248 0.001502 -0.001231 22 H 0.354565 -0.018718 0.030593 0.000982 0.000798 0.000041 23 H 0.446046 -0.061280 -0.003345 -0.001050 -0.000570 -0.000213 24 H 0.437026 -0.063265 0.004434 -0.001922 0.000410 -0.000080 7 8 9 10 11 12 1 C -0.000044 -0.000040 0.000014 -0.002092 0.004098 -0.129064 2 C 0.000368 -0.000728 0.000641 -0.005509 0.004597 -0.023999 3 C 0.002152 -0.001493 0.006521 0.004642 0.031258 -0.154442 4 N 0.003470 -0.000430 0.005465 -0.046246 -0.066106 0.333253 5 C -0.012431 -0.056918 -0.064337 0.428892 0.409882 -0.117722 6 C 0.379997 0.436139 0.431619 -0.039519 -0.038623 0.176379 7 H 0.562976 -0.029881 -0.027789 -0.007287 -0.005097 -0.011262 8 H -0.029881 0.591773 -0.039335 0.008099 -0.008871 0.016912 9 H -0.027789 -0.039335 0.580624 -0.006556 0.008376 0.002140 10 H -0.007287 0.008099 -0.006556 0.571975 -0.044065 0.003954 11 H -0.005097 -0.008871 0.008376 -0.044065 0.601006 -0.024712 12 C -0.011262 0.016912 0.002140 0.003954 -0.024712 5.268620 13 C 0.012892 -0.023118 -0.008036 0.001405 0.000041 -0.032094 14 H -0.000092 0.000440 0.000362 0.000042 0.000027 0.005561 15 H 0.000252 -0.001588 0.000777 -0.000394 0.000169 -0.053626 16 H 0.000520 0.001866 -0.002466 0.000143 -0.000835 -0.059762 17 H 0.000020 -0.000638 0.000176 -0.000918 0.002947 0.370460 18 H 0.000047 0.000053 -0.000524 0.000717 -0.001191 0.438273 19 O 0.000697 -0.000452 -0.000262 -0.008283 0.001449 0.030870 20 H -0.000001 -0.000006 0.000006 -0.000089 0.000202 0.016114 21 H -0.000001 0.000007 -0.000005 0.000171 -0.000078 -0.029228 22 H 0.000000 0.000000 -0.000000 -0.000001 -0.000001 0.004036 23 H -0.000000 0.000000 -0.000000 0.000014 -0.000016 -0.001266 24 H -0.000000 -0.000000 0.000000 -0.000017 0.000006 0.000810 13 14 15 16 17 18 1 C -0.024947 0.000015 0.000474 -0.000224 0.005186 0.000729 2 C -0.074153 -0.001299 0.004248 -0.000864 -0.001629 -0.009942 3 C -0.007978 0.005464 0.002136 -0.002131 0.018150 -0.002832 4 N -0.082044 0.003612 0.007273 -0.001169 -0.052062 -0.069417 5 C 0.198555 -0.012952 0.006827 0.010218 -0.012008 -0.000540 6 C -0.252683 0.014833 -0.011860 -0.016273 0.003646 0.002032 7 H 0.012892 -0.000092 0.000252 0.000520 0.000020 0.000047 8 H -0.023118 0.000440 -0.001588 0.001866 -0.000638 0.000053 9 H -0.008036 0.000362 0.000777 -0.002466 0.000176 -0.000524 10 H 0.001405 0.000042 -0.000394 0.000143 -0.000918 0.000717 11 H 0.000041 0.000027 0.000169 -0.000835 0.002947 -0.001191 12 C -0.032094 0.005561 -0.053626 -0.059762 0.370460 0.438273 13 C 5.648342 0.358143 0.422746 0.441540 -0.014110 -0.039780 14 H 0.358143 0.566475 -0.027433 -0.029207 -0.004575 -0.008216 15 H 0.422746 -0.027433 0.562669 -0.035827 0.008418 -0.007292 16 H 0.441540 -0.029207 -0.035827 0.578731 -0.010694 0.009309 17 H -0.014110 -0.004575 0.008418 -0.010694 0.627816 -0.059140 18 H -0.039780 -0.008216 -0.007292 0.009309 -0.059140 0.636916 19 O -0.012977 0.000011 0.000035 -0.000016 0.002710 0.000304 20 H 0.018526 0.000046 -0.000001 -0.000023 0.004434 -0.005208 21 H -0.013582 0.000036 -0.000023 -0.000018 -0.001466 0.003794 22 H -0.000011 -0.000000 0.000000 0.000000 0.000014 0.000007 23 H -0.000055 0.000000 0.000000 -0.000000 -0.000027 0.000018 24 H 0.000409 0.000000 -0.000000 0.000000 0.000003 -0.000036 19 20 21 22 23 24 1 C -0.068243 -0.061350 0.021138 0.354565 0.446046 0.437026 2 C 0.047816 0.394853 0.408450 -0.018718 -0.061280 -0.063265 3 C 0.280005 -0.025799 -0.053984 0.030593 -0.003345 0.004434 4 N -0.021018 -0.007769 0.008248 0.000982 -0.001050 -0.001922 5 C -0.060461 0.003052 0.001502 0.000798 -0.000570 0.000410 6 C 0.049913 -0.000727 -0.001231 0.000041 -0.000213 -0.000080 7 H 0.000697 -0.000001 -0.000001 0.000000 -0.000000 -0.000000 8 H -0.000452 -0.000006 0.000007 0.000000 0.000000 -0.000000 9 H -0.000262 0.000006 -0.000005 -0.000000 -0.000000 0.000000 10 H -0.008283 -0.000089 0.000171 -0.000001 0.000014 -0.000017 11 H 0.001449 0.000202 -0.000078 -0.000001 -0.000016 0.000006 12 C 0.030870 0.016114 -0.029228 0.004036 -0.001266 0.000810 13 C -0.012977 0.018526 -0.013582 -0.000011 -0.000055 0.000409 14 H 0.000011 0.000046 0.000036 -0.000000 0.000000 0.000000 15 H 0.000035 -0.000001 -0.000023 0.000000 0.000000 -0.000000 16 H -0.000016 -0.000023 -0.000018 0.000000 -0.000000 0.000000 17 H 0.002710 0.004434 -0.001466 0.000014 -0.000027 0.000003 18 H 0.000304 -0.005208 0.003794 0.000007 0.000018 -0.000036 19 O 8.292621 -0.000805 -0.002498 0.001879 -0.003711 -0.002875 20 H -0.000805 0.607805 -0.046030 -0.005601 -0.006175 0.007753 21 H -0.002498 -0.046030 0.594791 -0.005324 0.007732 -0.005845 22 H 0.001879 -0.005601 -0.005324 0.590040 -0.031049 -0.031266 23 H -0.003711 -0.006175 0.007732 -0.031049 0.549552 -0.026487 24 H -0.002875 0.007753 -0.005845 -0.031266 -0.026487 0.549519 Mulliken charges: 1 1 C -0.586157 2 C -0.061922 3 C 0.564503 4 N -0.164783 5 C -0.015990 6 C -0.465134 7 H 0.130494 8 H 0.108209 9 H 0.112590 10 H 0.140924 11 H 0.125537 12 C -0.030204 13 C -0.517031 14 H 0.128707 15 H 0.122022 16 H 0.117183 17 H 0.113289 18 H 0.111918 19 O -0.526710 20 H 0.106792 21 H 0.113443 22 H 0.109015 23 H 0.131882 24 H 0.131423 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.213837 2 C 0.158313 3 C 0.564503 4 N -0.164783 5 C 0.250471 6 C -0.113841 12 C 0.195004 13 C -0.149120 19 O -0.526710 Electronic spatial extent (au): = 1638.9847 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3805 Y= 3.1500 Z= 0.1252 Tot= 3.9503 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.8261 YY= -60.6161 ZZ= -57.3064 XY= 5.0687 XZ= -0.2027 YZ= -0.0117 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7568 YY= -2.0333 ZZ= 1.2765 XY= 5.0687 XZ= -0.2027 YZ= -0.0117 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.9800 YYY= 5.5124 ZZZ= 0.0854 XYY= -11.0904 XXY= 3.9840 XXZ= 0.0127 XZZ= 0.8602 YZZ= -1.2997 YYZ= -0.5170 XYZ= -0.1279 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1591.6300 YYYY= -588.0070 ZZZZ= -102.9762 XXXY= 5.2299 XXXZ= -1.9740 YYYX= 13.2778 YYYZ= 0.1179 ZZZX= 0.2852 ZZZY= -0.1050 XXYY= -364.7121 XXZZ= -273.6562 YYZZ= -114.1424 XXYZ= -0.0689 YYXZ= -0.2743 ZZXY= -3.3059 N-N= 4.820106769243D+02 E-N=-1.908346600960D+03 KE= 4.039713680592D+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 0.000056394 0.000334342 -0.000080526 2 6 -0.000233820 0.001328423 -0.000216859 3 6 0.000663860 0.000295957 -0.001081105 4 7 -0.001754633 0.000559643 0.002876747 5 6 0.000608127 0.000646346 -0.001715949 6 6 -0.000110095 -0.002226576 0.000077753 7 1 -0.000011967 -0.000414773 0.000172052 8 1 -0.000316801 -0.000245797 -0.000385795 9 1 0.001092520 0.002101087 -0.001284197 10 1 -0.001882557 0.003097824 0.001908683 11 1 -0.001939955 -0.002534190 0.001180379 12 6 -0.002827952 -0.000553522 -0.001896482 13 6 0.000666678 0.000435437 -0.000258266 14 1 0.000342807 -0.000154942 0.000396448 15 1 -0.001551842 0.002937975 -0.001829715 16 1 -0.001956903 -0.003376879 -0.001856334 17 1 0.003746511 -0.005967923 0.001462672 18 1 0.006153385 0.006931995 0.002728169 19 8 -0.000959126 -0.000503897 0.000041571 20 1 0.001001740 -0.001230811 -0.000695398 21 1 -0.000760266 -0.001170221 0.000392171 22 1 0.000016704 0.000036349 0.000026460 23 1 -0.000145498 -0.000190673 0.000097796 24 1 0.000102692 -0.000135173 -0.000060278 ------------------------------------------------------------------- Cartesian Forces: Max 0.006931995 RMS 0.001891832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009658794 RMS 0.001608701 Search for a local minimum. Step number 1 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00367 0.00398 0.00433 0.00451 0.00485 Eigenvalues --- 0.00547 0.00877 0.01041 0.01991 0.03310 Eigenvalues --- 0.03422 0.04023 0.05064 0.05073 0.05241 Eigenvalues --- 0.05337 0.05345 0.05587 0.05624 0.05930 Eigenvalues --- 0.05983 0.09352 0.10349 0.10604 0.12831 Eigenvalues --- 0.13500 0.13615 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21885 0.22029 0.22070 0.24445 Eigenvalues --- 0.24588 0.24999 0.25000 0.29407 0.29624 Eigenvalues --- 0.29877 0.30003 0.32788 0.32966 0.33314 Eigenvalues --- 0.33730 0.33833 0.33951 0.34072 0.34263 Eigenvalues --- 0.34339 0.34376 0.34458 0.34483 0.34516 Eigenvalues --- 0.34521 0.34753 0.34831 0.34894 0.49582 Eigenvalues --- 0.92894 RFO step: Lambda=-1.87901525D-03 EMin= 3.66685279D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08418660 RMS(Int)= 0.00320134 Iteration 2 RMS(Cart)= 0.00483338 RMS(Int)= 0.00007071 Iteration 3 RMS(Cart)= 0.00000830 RMS(Int)= 0.00007055 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88208 0.00002 0.00000 0.00005 0.00005 2.88214 R2 2.06459 -0.00002 0.00000 -0.00007 -0.00007 2.06452 R3 2.06077 -0.00026 0.00000 -0.00074 -0.00074 2.06003 R4 2.05951 0.00018 0.00000 0.00051 0.00051 2.06002 R5 2.88720 0.00017 0.00000 0.00057 0.00057 2.88777 R6 2.07412 -0.00172 0.00000 -0.00503 -0.00503 2.06909 R7 2.06469 0.00145 0.00000 0.00416 0.00416 2.06885 R8 2.60290 0.00160 0.00000 0.00321 0.00321 2.60611 R9 2.31627 -0.00079 0.00000 -0.00085 -0.00085 2.31542 R10 2.81803 -0.00244 0.00000 -0.00728 -0.00728 2.81076 R11 2.80913 -0.00444 0.00000 -0.01304 -0.01304 2.79609 R12 2.87957 -0.00117 0.00000 -0.00388 -0.00388 2.87569 R13 2.07209 -0.00409 0.00000 -0.01195 -0.01195 2.06014 R14 2.07787 -0.00331 0.00000 -0.00976 -0.00976 2.06811 R15 2.06523 -0.00001 0.00000 -0.00003 -0.00003 2.06520 R16 2.05847 -0.00030 0.00000 -0.00086 -0.00086 2.05761 R17 2.06701 -0.00267 0.00000 -0.00773 -0.00773 2.05927 R18 2.89163 -0.00369 0.00000 -0.01246 -0.01246 2.87917 R19 2.09425 -0.00716 0.00000 -0.02170 -0.02170 2.07255 R20 2.09111 -0.00966 0.00000 -0.02913 -0.02913 2.06198 R21 2.06565 -0.00019 0.00000 -0.00054 -0.00054 2.06511 R22 2.06888 -0.00371 0.00000 -0.01078 -0.01078 2.05810 R23 2.06762 -0.00431 0.00000 -0.01250 -0.01250 2.05513 A1 1.92251 -0.00003 0.00000 -0.00020 -0.00020 1.92231 A2 1.93957 -0.00001 0.00000 -0.00014 -0.00014 1.93944 A3 1.93914 0.00001 0.00000 0.00016 0.00016 1.93930 A4 1.89564 -0.00000 0.00000 -0.00024 -0.00024 1.89541 A5 1.89490 0.00003 0.00000 0.00033 0.00033 1.89523 A6 1.87046 0.00001 0.00000 0.00010 0.00010 1.87056 A7 1.96132 -0.00006 0.00000 -0.00056 -0.00056 1.96076 A8 1.92404 -0.00004 0.00000 -0.00116 -0.00116 1.92288 A9 1.92141 -0.00005 0.00000 0.00004 0.00005 1.92145 A10 1.90630 -0.00004 0.00000 -0.00117 -0.00117 1.90512 A11 1.90601 0.00013 0.00000 0.00164 0.00164 1.90765 A12 1.84080 0.00008 0.00000 0.00135 0.00135 1.84214 A13 2.06845 0.00069 0.00000 0.00288 0.00246 2.07091 A14 2.10116 -0.00097 0.00000 -0.00372 -0.00414 2.09702 A15 2.11353 0.00029 0.00000 0.00132 0.00090 2.11442 A16 1.95351 -0.00008 0.00000 0.00055 0.00052 1.95403 A17 2.05777 0.00025 0.00000 0.00188 0.00185 2.05962 A18 2.25119 -0.00014 0.00000 0.00016 0.00013 2.25132 A19 2.09979 0.00165 0.00000 0.00752 0.00752 2.10731 A20 1.84069 -0.00029 0.00000 -0.00170 -0.00170 1.83899 A21 1.88320 -0.00124 0.00000 -0.00698 -0.00701 1.87619 A22 1.89411 -0.00082 0.00000 -0.00489 -0.00488 1.88923 A23 1.89645 0.00028 0.00000 0.00450 0.00451 1.90096 A24 1.83161 0.00026 0.00000 0.00063 0.00063 1.83225 A25 1.85611 0.00036 0.00000 0.00269 0.00270 1.85880 A26 1.98543 -0.00048 0.00000 -0.00248 -0.00248 1.98295 A27 1.97737 -0.00001 0.00000 -0.00100 -0.00100 1.97637 A28 1.86392 0.00026 0.00000 0.00360 0.00360 1.86752 A29 1.87426 -0.00033 0.00000 -0.00315 -0.00315 1.87110 A30 1.89959 0.00021 0.00000 0.00060 0.00059 1.90019 A31 2.08340 0.00315 0.00000 0.01480 0.01480 2.09820 A32 1.91009 -0.00151 0.00000 -0.00593 -0.00600 1.90408 A33 1.86510 -0.00073 0.00000 -0.00481 -0.00478 1.86031 A34 1.87526 -0.00026 0.00000 0.00339 0.00337 1.87863 A35 1.86355 -0.00136 0.00000 -0.00884 -0.00881 1.85474 A36 1.85372 0.00049 0.00000 -0.00016 -0.00018 1.85354 A37 1.85847 0.00094 0.00000 0.00724 0.00724 1.86571 A38 1.97692 -0.00130 0.00000 -0.00960 -0.00960 1.96732 A39 1.97473 0.00015 0.00000 0.00102 0.00100 1.97573 A40 1.87712 0.00001 0.00000 -0.00044 -0.00042 1.87670 A41 1.87035 -0.00020 0.00000 0.00201 0.00198 1.87234 A42 1.90032 0.00044 0.00000 0.00048 0.00046 1.90078 D1 -3.13970 0.00009 0.00000 0.00140 0.00140 -3.13829 D2 -1.00881 -0.00004 0.00000 -0.00132 -0.00132 -1.01013 D3 1.01486 -0.00000 0.00000 -0.00034 -0.00034 1.01451 D4 -1.03802 0.00006 0.00000 0.00089 0.00088 -1.03713 D5 1.09287 -0.00007 0.00000 -0.00184 -0.00184 1.09103 D6 3.11654 -0.00003 0.00000 -0.00086 -0.00086 3.11568 D7 1.04302 0.00006 0.00000 0.00102 0.00102 1.04404 D8 -3.10928 -0.00006 0.00000 -0.00171 -0.00171 -3.11098 D9 -1.08561 -0.00002 0.00000 -0.00073 -0.00073 -1.08634 D10 3.13940 0.00031 0.00000 0.02754 0.02751 -3.11627 D11 0.00789 -0.00035 0.00000 -0.02591 -0.02587 -0.01798 D12 0.99848 0.00043 0.00000 0.03024 0.03021 1.02869 D13 -2.13303 -0.00023 0.00000 -0.02321 -0.02317 -2.15621 D14 -1.00642 0.00029 0.00000 0.02839 0.02835 -0.97807 D15 2.14525 -0.00037 0.00000 -0.02506 -0.02503 2.12022 D16 -3.06090 -0.00069 0.00000 -0.04702 -0.04707 -3.10797 D17 -0.11698 -0.00058 0.00000 -0.03488 -0.03492 -0.15190 D18 0.07054 -0.00003 0.00000 0.00680 0.00684 0.07737 D19 3.01446 0.00007 0.00000 0.01893 0.01898 3.03344 D20 -3.07583 0.00085 0.00000 0.08613 0.08611 -2.98972 D21 -0.93037 0.00065 0.00000 0.08332 0.08331 -0.84707 D22 1.01999 0.00029 0.00000 0.08027 0.08029 1.10027 D23 0.29093 0.00068 0.00000 0.07205 0.07204 0.36297 D24 2.43639 0.00048 0.00000 0.06924 0.06923 2.50562 D25 -1.89643 0.00012 0.00000 0.06620 0.06621 -1.83022 D26 3.04216 -0.00127 0.00000 -0.12895 -0.12894 2.91321 D27 -1.07171 -0.00047 0.00000 -0.11765 -0.11768 -1.18939 D28 0.92847 -0.00103 0.00000 -0.12332 -0.12331 0.80517 D29 -0.33600 -0.00113 0.00000 -0.11432 -0.11431 -0.45031 D30 1.83331 -0.00033 0.00000 -0.10302 -0.10304 1.73027 D31 -2.44968 -0.00088 0.00000 -0.10869 -0.10867 -2.55836 D32 3.05501 -0.00003 0.00000 0.00398 0.00397 3.05898 D33 -1.18153 0.00026 0.00000 0.00875 0.00874 -1.17279 D34 1.00019 0.00015 0.00000 0.00667 0.00666 1.00685 D35 0.93549 -0.00013 0.00000 0.00505 0.00505 0.94054 D36 2.98214 0.00015 0.00000 0.00982 0.00982 2.99196 D37 -1.11932 0.00004 0.00000 0.00774 0.00774 -1.11158 D38 -1.04703 -0.00017 0.00000 0.00451 0.00452 -1.04251 D39 0.99962 0.00012 0.00000 0.00928 0.00929 1.00891 D40 -3.10185 0.00001 0.00000 0.00720 0.00721 -3.09464 D41 -3.03329 0.00015 0.00000 -0.00409 -0.00405 -3.03735 D42 -0.97370 0.00004 0.00000 -0.00537 -0.00535 -0.97906 D43 1.19981 -0.00029 0.00000 -0.01171 -0.01169 1.18812 D44 1.06385 0.00001 0.00000 -0.01053 -0.01054 1.05331 D45 3.12344 -0.00010 0.00000 -0.01181 -0.01184 3.11160 D46 -0.98623 -0.00043 0.00000 -0.01815 -0.01817 -1.00440 D47 -0.91883 0.00022 0.00000 -0.00772 -0.00772 -0.92655 D48 1.14075 0.00011 0.00000 -0.00900 -0.00902 1.13174 D49 -2.96892 -0.00022 0.00000 -0.01534 -0.01535 -2.98427 Item Value Threshold Converged? Maximum Force 0.009659 0.000450 NO RMS Force 0.001609 0.000300 NO Maximum Displacement 0.348812 0.001800 NO RMS Displacement 0.084501 0.001200 NO Predicted change in Energy=-1.060836D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000472 -0.069219 0.010803 2 6 0 -0.000607 -0.006528 1.534676 3 6 0 1.412097 0.046455 2.114912 4 7 0 1.563477 0.075300 3.485367 5 6 0 2.992874 0.171996 3.885118 6 6 0 3.405046 0.020374 5.342117 7 1 0 4.497479 0.045063 5.359857 8 1 0 3.057866 0.831412 5.980288 9 1 0 3.096917 -0.928946 5.779542 10 1 0 3.507911 -0.592715 3.303360 11 1 0 3.377268 1.123479 3.504818 12 6 0 0.350871 0.251121 4.314805 13 6 0 0.404958 -0.004153 5.815882 14 1 0 -0.618133 0.082947 6.189958 15 1 0 0.759344 -1.004655 6.059902 16 1 0 1.008289 0.724109 6.352855 17 1 0 -0.043416 1.263349 4.163864 18 1 0 -0.401234 -0.431216 3.915600 19 8 0 2.384732 0.016784 1.370344 20 1 0 -0.562339 0.869078 1.876161 21 1 0 -0.528610 -0.872736 1.946331 22 1 0 -1.024802 -0.102421 -0.365040 23 1 0 0.499907 0.799848 -0.417750 24 1 0 0.529977 -0.952983 -0.345476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525162 0.000000 3 C 2.536403 1.528141 0.000000 4 N 3.812672 2.501650 1.379091 0.000000 5 C 4.901323 3.810168 2.376604 1.487389 0.000000 6 C 6.326299 5.108405 3.793069 2.615705 1.521749 7 H 6.989171 5.904867 4.477639 3.481809 2.110641 8 H 6.767093 5.460758 4.273856 3.004919 2.197451 9 H 6.603443 5.335204 4.149643 2.936527 2.193569 10 H 4.839122 3.972601 2.492666 2.064023 1.090178 11 H 5.003341 4.070432 2.636990 2.094969 1.094397 12 C 4.330107 2.814079 2.451044 1.479626 2.677885 13 C 5.819518 4.300374 3.835892 2.603801 3.233603 14 H 6.211906 4.696913 4.552928 3.474808 4.284809 15 H 6.167863 4.695898 4.134472 2.905368 3.332094 16 H 6.470448 4.976601 4.310735 2.991936 3.214520 17 H 4.361832 2.920112 2.792409 2.110433 3.238488 18 H 3.942062 2.451461 2.599772 2.074065 3.447428 19 O 2.745987 2.391107 1.225268 2.269627 2.591913 20 H 2.162572 1.094916 2.152234 2.781856 4.142629 21 H 2.161444 1.094789 2.153990 2.764820 4.153457 22 H 1.092497 2.160345 3.480059 4.642888 5.854987 23 H 1.090123 2.170880 2.795366 4.109802 5.012360 24 H 1.090114 2.170775 2.798307 4.098883 5.022884 6 7 8 9 10 6 C 0.000000 7 H 1.092856 0.000000 8 H 1.088843 1.753786 0.000000 9 H 1.089721 1.756816 1.772197 0.000000 10 H 2.131429 2.369639 3.065391 2.532479 0.000000 11 H 2.143193 2.420542 2.513021 3.076591 1.732909 12 C 3.230572 4.281232 3.230851 3.328480 3.420815 13 C 3.037364 4.118144 2.786237 2.846613 4.035776 14 H 4.112021 5.182662 3.757277 3.872203 5.080669 15 H 2.926711 3.945329 2.942904 2.355542 3.914440 16 H 2.694676 3.690745 2.085926 2.724637 4.157110 17 H 3.850345 4.851221 3.619934 4.156713 4.098458 18 H 4.089822 5.129338 4.221675 3.994881 3.960092 19 O 4.100736 4.514500 4.729515 4.565374 2.317233 20 H 5.336037 6.198137 5.472766 5.644416 4.554193 21 H 5.272822 6.144598 5.660366 5.276468 4.267720 22 H 7.225668 7.955614 7.602856 7.444972 5.851755 23 H 6.497959 7.066189 6.890504 6.938272 4.983370 24 H 6.446872 7.020541 7.041987 6.641205 4.723546 11 12 13 14 15 11 H 0.000000 12 C 3.252101 0.000000 13 C 3.930292 1.523589 0.000000 14 H 4.925028 2.117416 1.092810 0.000000 15 H 4.232131 2.188421 1.089101 1.759896 0.000000 16 H 3.725973 2.193072 1.087526 1.755811 1.770994 17 H 3.486400 1.096746 2.129968 2.414271 3.063206 18 H 4.106445 1.091150 2.107938 2.341818 2.504757 19 O 2.601130 3.586273 4.866493 5.678930 5.067266 20 H 4.270568 2.676343 4.149651 4.385198 4.770893 21 H 4.655065 2.765177 4.074237 4.350828 4.312504 22 H 5.988060 4.890646 6.344894 6.570216 6.728825 23 H 4.875498 4.766591 6.285984 6.739863 6.729303 24 H 5.219533 4.816655 6.235242 6.715891 6.409691 16 17 18 19 20 16 H 0.000000 17 H 2.487679 0.000000 18 H 3.043311 1.749634 0.000000 19 O 5.217310 3.905583 3.800084 0.000000 20 H 4.746439 2.378722 2.424053 3.109258 0.000000 21 H 4.932487 3.117005 2.022173 3.100092 1.743553 22 H 7.067301 4.831089 4.338298 3.827623 2.486094 23 H 6.790087 4.636940 4.594071 2.713491 2.528870 24 H 6.921637 5.057178 4.392740 2.706401 3.073879 21 22 23 24 21 H 0.000000 22 H 2.486369 0.000000 23 H 3.073152 1.772458 0.000000 24 H 2.525753 1.772336 1.754579 0.000000 Stoichiometry C7H15NO Framework group C1[X(C7H15NO)] Deg. of freedom 66 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 3.418250 0.230276 -0.058383 2 6 0 1.982984 0.745058 -0.024778 3 6 0 0.959654 -0.389291 0.010797 4 7 0 -0.381925 -0.069833 0.012807 5 6 0 -1.241842 -1.280633 0.095457 6 6 0 -2.749265 -1.177936 -0.085784 7 1 0 -3.134629 -2.200409 -0.066330 8 1 0 -3.248756 -0.634176 0.714474 9 1 0 -3.038674 -0.742506 -1.041889 10 1 0 -0.852928 -1.963310 -0.660312 11 1 0 -1.031951 -1.768606 1.052292 12 6 0 -0.757407 1.351770 0.178196 13 6 0 -2.183617 1.806225 -0.105914 14 1 0 -2.192614 2.895724 -0.021389 15 1 0 -2.513265 1.552607 -1.112468 16 1 0 -2.906589 1.420803 0.609260 17 1 0 -0.502153 1.674353 1.194876 18 1 0 -0.114868 1.923798 -0.493024 19 8 0 1.333281 -1.556035 -0.009015 20 1 0 1.833815 1.390959 0.846658 21 1 0 1.790318 1.378994 -0.896311 22 1 0 4.118224 1.068802 -0.079817 23 1 0 3.636394 -0.382451 0.816459 24 1 0 3.592364 -0.390287 -0.937550 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6183339 0.9828363 0.7361172 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 351 symmetry adapted cartesian basis functions of A symmetry. There are 333 symmetry adapted basis functions of A symmetry. 333 basis functions, 498 primitive gaussians, 351 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 482.2930706966 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 333 RedAO= T EigKep= 1.34D-05 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199662/Gau-1694600.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999998 -0.000776 0.001412 0.001529 Ang= -0.25 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -405.884123081 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0045 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 0.000092230 -0.000033952 -0.000072344 2 6 -0.000430402 0.001946246 -0.000310744 3 6 0.000520903 -0.007382224 -0.000078317 4 7 -0.000355198 -0.003325812 0.000850530 5 6 -0.000477290 0.002133180 -0.000644732 6 6 -0.001196717 0.000250148 0.000160561 7 1 -0.000102170 -0.000050381 0.000104760 8 1 -0.000159825 0.000136800 0.000353090 9 1 -0.000834130 -0.000429378 0.000104626 10 1 -0.000503930 0.000510151 -0.000120301 11 1 0.000579271 0.000527218 0.000546003 12 6 0.000127799 0.002412210 -0.001249308 13 6 0.001327385 0.000008103 -0.000011542 14 1 0.000119816 -0.000105959 0.000061954 15 1 0.000897900 -0.000816932 -0.000031490 16 1 0.000031131 -0.000288483 0.000354087 17 1 -0.000016293 0.000820295 0.000395100 18 1 0.000892635 0.001217242 0.000198531 19 8 -0.000468720 0.002507722 -0.000267558 20 1 -0.000371292 0.000050245 -0.000103412 21 1 0.000373247 -0.000181821 -0.000286881 22 1 -0.000020588 0.000035666 0.000035951 23 1 -0.000019333 0.000015365 -0.000022515 24 1 -0.000006429 0.000044350 0.000033952 ------------------------------------------------------------------- Cartesian Forces: Max 0.007382224 RMS 0.001184508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008310254 RMS 0.001437887 Search for a local minimum. Step number 2 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.01D-03 DEPred=-1.06D-03 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 3.59D-01 DXNew= 5.0454D-01 1.0783D+00 Trust test= 9.49D-01 RLast= 3.59D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00273 0.00370 0.00403 0.00433 0.00454 Eigenvalues --- 0.00502 0.00878 0.01494 0.01959 0.03269 Eigenvalues --- 0.03322 0.04037 0.05071 0.05103 0.05243 Eigenvalues --- 0.05347 0.05378 0.05587 0.05626 0.05891 Eigenvalues --- 0.05970 0.09339 0.10486 0.10681 0.12828 Eigenvalues --- 0.13534 0.13729 0.15697 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16031 0.21140 0.21889 0.22348 0.23780 Eigenvalues --- 0.24625 0.24990 0.25129 0.29610 0.29672 Eigenvalues --- 0.29877 0.30043 0.32604 0.33085 0.33563 Eigenvalues --- 0.33642 0.33882 0.33986 0.34116 0.34302 Eigenvalues --- 0.34360 0.34457 0.34482 0.34510 0.34521 Eigenvalues --- 0.34753 0.34830 0.34888 0.49248 0.50506 Eigenvalues --- 0.92876 RFO step: Lambda=-2.15403901D-03 EMin= 2.72977786D-03 Quartic linear search produced a step of 0.10117. Iteration 1 RMS(Cart)= 0.08545852 RMS(Int)= 0.00446626 Iteration 2 RMS(Cart)= 0.00861902 RMS(Int)= 0.00020208 Iteration 3 RMS(Cart)= 0.00004092 RMS(Int)= 0.00020138 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88214 0.00002 0.00001 0.00013 0.00013 2.88227 R2 2.06452 0.00001 -0.00001 -0.00006 -0.00007 2.06445 R3 2.06003 0.00001 -0.00007 -0.00071 -0.00079 2.05925 R4 2.06002 -0.00005 0.00005 0.00039 0.00044 2.06046 R5 2.88777 0.00056 0.00006 0.00231 0.00237 2.89013 R6 2.06909 0.00020 -0.00051 -0.00455 -0.00506 2.06403 R7 2.06885 -0.00014 0.00042 0.00383 0.00425 2.07310 R8 2.60611 0.00117 0.00032 0.00541 0.00573 2.61184 R9 2.31542 -0.00027 -0.00009 -0.00113 -0.00122 2.31420 R10 2.81076 -0.00226 -0.00074 -0.01356 -0.01430 2.79646 R11 2.79609 -0.00254 -0.00132 -0.02007 -0.02139 2.77470 R12 2.87569 0.00008 -0.00039 -0.00367 -0.00406 2.87163 R13 2.06014 -0.00053 -0.00121 -0.01352 -0.01473 2.04541 R14 2.06811 0.00047 -0.00099 -0.00859 -0.00958 2.05853 R15 2.06520 -0.00010 -0.00000 -0.00031 -0.00031 2.06489 R16 2.05761 0.00036 -0.00009 0.00008 -0.00001 2.05761 R17 2.05927 0.00065 -0.00078 -0.00608 -0.00687 2.05241 R18 2.87917 0.00065 -0.00126 -0.01056 -0.01182 2.86735 R19 2.07255 0.00071 -0.00220 -0.01996 -0.02216 2.05039 R20 2.06198 -0.00145 -0.00295 -0.03349 -0.03643 2.02554 R21 2.06511 -0.00010 -0.00005 -0.00081 -0.00086 2.06425 R22 2.05810 0.00104 -0.00109 -0.00814 -0.00923 2.04888 R23 2.05513 -0.00000 -0.00126 -0.01264 -0.01391 2.04122 A1 1.92231 -0.00006 -0.00002 -0.00060 -0.00062 1.92168 A2 1.93944 0.00004 -0.00001 0.00005 0.00003 1.93947 A3 1.93930 -0.00001 0.00002 0.00015 0.00017 1.93947 A4 1.89541 -0.00000 -0.00002 -0.00040 -0.00042 1.89498 A5 1.89523 0.00005 0.00003 0.00064 0.00067 1.89590 A6 1.87056 0.00000 0.00001 0.00019 0.00020 1.87076 A7 1.96076 -0.00016 -0.00006 -0.00156 -0.00162 1.95913 A8 1.92288 -0.00020 -0.00012 -0.00181 -0.00192 1.92095 A9 1.92145 0.00001 0.00000 -0.00166 -0.00166 1.91979 A10 1.90512 0.00040 -0.00012 0.00307 0.00295 1.90807 A11 1.90765 -0.00012 0.00017 -0.00068 -0.00051 1.90713 A12 1.84214 0.00010 0.00014 0.00296 0.00310 1.84524 A13 2.07091 0.00096 0.00025 0.00735 0.00643 2.07734 A14 2.09702 -0.00093 -0.00042 -0.00636 -0.00794 2.08908 A15 2.11442 0.00004 0.00009 0.00257 0.00148 2.11591 A16 1.95403 0.00391 0.00005 0.01276 0.01270 1.96673 A17 2.05962 0.00427 0.00019 0.01551 0.01556 2.07518 A18 2.25132 -0.00831 0.00001 -0.03282 -0.03283 2.21849 A19 2.10731 -0.00567 0.00076 -0.01762 -0.01688 2.09043 A20 1.83899 0.00127 -0.00017 -0.00019 -0.00042 1.83857 A21 1.87619 0.00261 -0.00071 0.00563 0.00495 1.88115 A22 1.88923 0.00191 -0.00049 0.00222 0.00165 1.89088 A23 1.90096 0.00100 0.00046 0.00750 0.00797 1.90893 A24 1.83225 -0.00060 0.00006 0.00502 0.00506 1.83731 A25 1.85880 0.00032 0.00027 0.00599 0.00627 1.86507 A26 1.98295 0.00025 -0.00025 -0.00179 -0.00206 1.98089 A27 1.97637 -0.00066 -0.00010 -0.00560 -0.00571 1.97066 A28 1.86752 -0.00010 0.00036 0.00461 0.00497 1.87249 A29 1.87110 0.00027 -0.00032 -0.00041 -0.00072 1.87038 A30 1.90019 -0.00003 0.00006 -0.00189 -0.00186 1.89833 A31 2.09820 -0.00571 0.00150 -0.01036 -0.00891 2.08929 A32 1.90408 0.00205 -0.00061 0.00437 0.00378 1.90786 A33 1.86031 0.00147 -0.00048 -0.00287 -0.00346 1.85685 A34 1.87863 0.00177 0.00034 0.01209 0.01246 1.89108 A35 1.85474 0.00144 -0.00089 -0.00637 -0.00733 1.84741 A36 1.85354 -0.00062 -0.00002 0.00414 0.00415 1.85769 A37 1.86571 0.00024 0.00073 0.00984 0.01056 1.87627 A38 1.96732 -0.00063 -0.00097 -0.01413 -0.01509 1.95223 A39 1.97573 0.00065 0.00010 0.00430 0.00435 1.98008 A40 1.87670 0.00022 -0.00004 0.00143 0.00144 1.87814 A41 1.87234 -0.00022 0.00020 0.00244 0.00257 1.87490 A42 1.90078 -0.00025 0.00005 -0.00290 -0.00289 1.89789 D1 -3.13829 -0.00016 0.00014 -0.00159 -0.00145 -3.13974 D2 -1.01013 0.00009 -0.00013 -0.00002 -0.00016 -1.01029 D3 1.01451 0.00010 -0.00003 0.00154 0.00151 1.01602 D4 -1.03713 -0.00019 0.00009 -0.00246 -0.00237 -1.03950 D5 1.09103 0.00007 -0.00019 -0.00090 -0.00108 1.08995 D6 3.11568 0.00007 -0.00009 0.00067 0.00058 3.11626 D7 1.04404 -0.00017 0.00010 -0.00209 -0.00199 1.04206 D8 -3.11098 0.00009 -0.00017 -0.00053 -0.00070 -3.11168 D9 -1.08634 0.00009 -0.00007 0.00104 0.00097 -1.08537 D10 -3.11627 -0.00109 0.00278 -0.06989 -0.06700 3.09991 D11 -0.01798 0.00082 -0.00262 0.02293 0.02021 0.00223 D12 1.02869 -0.00101 0.00306 -0.06871 -0.06554 0.96314 D13 -2.15621 0.00090 -0.00234 0.02412 0.02167 -2.13454 D14 -0.97807 -0.00128 0.00287 -0.07355 -0.07058 -1.04865 D15 2.12022 0.00063 -0.00253 0.01927 0.01664 2.13686 D16 -3.10797 0.00141 -0.00476 0.03079 0.02639 -3.08158 D17 -0.15190 -0.00029 -0.00353 0.00399 0.00035 -0.15155 D18 0.07737 -0.00049 0.00069 -0.06277 -0.06197 0.01540 D19 3.03344 -0.00219 0.00192 -0.08957 -0.08802 2.94542 D20 -2.98972 0.00009 0.00871 0.07735 0.08614 -2.90358 D21 -0.84707 -0.00021 0.00843 0.06770 0.07624 -0.77082 D22 1.10027 0.00078 0.00812 0.07566 0.08388 1.18415 D23 0.36297 0.00009 0.00729 0.10049 0.10767 0.47064 D24 2.50562 -0.00020 0.00700 0.09084 0.09777 2.60340 D25 -1.83022 0.00078 0.00670 0.09880 0.10541 -1.72482 D26 2.91321 -0.00072 -0.01305 -0.16227 -0.17535 2.73786 D27 -1.18939 -0.00098 -0.01191 -0.14948 -0.16144 -1.35083 D28 0.80517 0.00005 -0.01248 -0.14404 -0.15658 0.64859 D29 -0.45031 -0.00088 -0.01156 -0.18734 -0.19883 -0.64914 D30 1.73027 -0.00114 -0.01042 -0.17455 -0.18492 1.54535 D31 -2.55836 -0.00012 -0.01099 -0.16910 -0.18006 -2.73842 D32 3.05898 -0.00037 0.00040 -0.01575 -0.01534 3.04364 D33 -1.17279 -0.00015 0.00088 -0.00721 -0.00632 -1.17911 D34 1.00685 -0.00053 0.00067 -0.01595 -0.01525 0.99160 D35 0.94054 0.00040 0.00051 -0.00428 -0.00378 0.93677 D36 2.99196 0.00062 0.00099 0.00426 0.00525 2.99721 D37 -1.11158 0.00024 0.00078 -0.00448 -0.00369 -1.11527 D38 -1.04251 -0.00039 0.00046 -0.01515 -0.01471 -1.05723 D39 1.00891 -0.00017 0.00094 -0.00661 -0.00569 1.00322 D40 -3.09464 -0.00055 0.00073 -0.01535 -0.01462 -3.10926 D41 -3.03735 0.00040 -0.00041 0.02217 0.02177 -3.01557 D42 -0.97906 0.00046 -0.00054 0.02218 0.02159 -0.95747 D43 1.18812 0.00014 -0.00118 0.01036 0.00914 1.19726 D44 1.05331 0.00045 -0.00107 0.01296 0.01192 1.06523 D45 3.11160 0.00051 -0.00120 0.01296 0.01174 3.12334 D46 -1.00440 0.00019 -0.00184 0.00115 -0.00071 -1.00512 D47 -0.92655 -0.00033 -0.00078 0.00573 0.00501 -0.92154 D48 1.13174 -0.00027 -0.00091 0.00573 0.00482 1.13656 D49 -2.98427 -0.00059 -0.00155 -0.00609 -0.00762 -2.99189 Item Value Threshold Converged? Maximum Force 0.008310 0.000450 NO RMS Force 0.001438 0.000300 NO Maximum Displacement 0.423123 0.001800 NO RMS Displacement 0.084843 0.001200 NO Predicted change in Energy=-1.338671D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005472 -0.107680 0.015739 2 6 0 -0.006429 -0.055046 1.540064 3 6 0 1.408357 -0.002925 2.118602 4 7 0 1.569709 0.098431 3.487531 5 6 0 2.989300 0.219622 3.887461 6 6 0 3.382007 0.029796 5.343116 7 1 0 4.473444 0.062726 5.383812 8 1 0 3.009946 0.815183 5.999096 9 1 0 3.075288 -0.932823 5.741709 10 1 0 3.517854 -0.514865 3.293560 11 1 0 3.351964 1.185665 3.538363 12 6 0 0.389203 0.346195 4.324756 13 6 0 0.410023 -0.048588 5.789685 14 1 0 -0.597165 0.101956 6.184841 15 1 0 0.661349 -1.094920 5.922175 16 1 0 1.084112 0.548478 6.386238 17 1 0 0.114792 1.393763 4.257139 18 1 0 -0.415861 -0.207308 3.883835 19 8 0 2.372827 -0.004708 1.363952 20 1 0 -0.570072 0.814776 1.884587 21 1 0 -0.531315 -0.928998 1.945273 22 1 0 -1.030910 -0.142031 -0.359455 23 1 0 0.489756 0.766079 -0.407057 24 1 0 0.527637 -0.987035 -0.346730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525233 0.000000 3 C 2.536122 1.529393 0.000000 4 N 3.817985 2.510058 1.382126 0.000000 5 C 4.905712 3.815771 2.382807 1.479821 0.000000 6 C 6.314654 5.094301 3.780721 2.594674 1.519600 7 H 6.993277 5.904027 4.478913 3.468261 2.113378 8 H 6.763503 5.453328 4.276988 2.982613 2.194111 9 H 6.554286 5.284060 4.095152 2.900271 2.184893 10 H 4.829466 3.963175 2.468317 2.051591 1.082385 11 H 5.035275 4.100167 2.684414 2.088324 1.089328 12 C 4.350793 2.841132 2.455132 1.468308 2.639650 13 C 5.789177 4.269983 3.804682 2.581937 3.216063 14 H 6.200956 4.684824 4.535131 3.459890 4.260814 15 H 6.025386 4.553039 4.027113 2.859492 3.359678 16 H 6.496229 5.003892 4.315310 2.973357 3.159395 17 H 4.500918 3.081597 2.863108 2.094509 3.126990 18 H 3.891080 2.384131 2.546682 2.047686 3.431822 19 O 2.735797 2.386296 1.224624 2.272713 2.607386 20 H 2.159233 1.092236 2.153503 2.767894 4.127329 21 H 2.161984 1.097038 2.156381 2.801512 4.181644 22 H 1.092462 2.159930 3.479963 4.649768 5.859111 23 H 1.089707 2.170651 2.795380 4.096323 4.998922 24 H 1.090346 2.171133 2.796784 4.118944 5.044222 6 7 8 9 10 6 C 0.000000 7 H 1.092692 0.000000 8 H 1.088840 1.756870 0.000000 9 H 1.086088 1.753297 1.768061 0.000000 10 H 2.125038 2.369792 3.057274 2.522694 0.000000 11 H 2.143378 2.434007 2.511860 3.069084 1.726051 12 C 3.177112 4.228827 3.145100 3.295253 3.404886 13 C 3.006369 4.085158 2.747645 2.808524 4.013311 14 H 4.067864 5.133640 3.681636 3.841099 5.066888 15 H 3.000379 4.020205 3.028253 2.426096 3.925009 16 H 2.576326 3.567686 1.982384 2.564069 4.076574 17 H 3.703302 4.694561 3.427986 4.047405 4.018977 18 H 4.075477 5.121343 4.154030 4.020719 3.989628 19 O 4.105287 4.536123 4.750022 4.529857 2.301030 20 H 5.310042 6.184433 5.453963 5.587498 4.523747 21 H 5.270551 6.152615 5.658284 5.236460 4.287791 22 H 7.212675 7.957698 7.594468 7.396649 5.845920 23 H 6.478558 7.063897 6.884226 6.883209 4.950229 24 H 6.446372 7.036370 7.048358 6.600193 4.734560 11 12 13 14 15 11 H 0.000000 12 C 3.178219 0.000000 13 C 3.904721 1.517334 0.000000 14 H 4.875848 2.119549 1.092355 0.000000 15 H 4.257116 2.168553 1.084219 1.756520 0.000000 16 H 3.695883 2.184840 1.080167 1.751181 1.759216 17 H 3.322533 1.085022 2.125143 2.427279 3.043783 18 H 4.031902 1.071870 2.083156 2.328765 2.470438 19 O 2.665288 3.581098 4.841657 5.663321 4.989501 20 H 4.272575 2.663494 4.117739 4.359017 4.633083 21 H 4.699956 2.852264 4.054718 4.363615 4.155205 22 H 6.013763 4.919037 6.316403 6.563191 6.574999 23 H 4.892303 4.751470 6.250572 6.713834 6.599389 24 H 5.271755 4.859984 6.208872 6.716583 6.271258 16 17 18 19 20 16 H 0.000000 17 H 2.487399 0.000000 18 H 3.013827 1.727535 0.000000 19 O 5.214419 3.927464 3.763992 0.000000 20 H 4.803343 2.536389 2.250651 3.098914 0.000000 21 H 4.951233 3.340269 2.071759 3.102626 1.745260 22 H 7.103134 4.998424 4.288130 3.817645 2.482655 23 H 6.822717 4.721155 4.492146 2.697507 2.525319 24 H 6.928227 5.199447 4.404070 2.701134 3.070873 21 22 23 24 21 H 0.000000 22 H 2.486099 0.000000 23 H 3.073976 1.771822 0.000000 24 H 2.525475 1.772924 1.754561 0.000000 Stoichiometry C7H15NO Framework group C1[X(C7H15NO)] Deg. of freedom 66 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 3.416843 0.233540 -0.058407 2 6 0 1.981707 0.749876 -0.047676 3 6 0 0.957736 -0.385969 -0.028103 4 7 0 -0.387538 -0.075018 0.033692 5 6 0 -1.247182 -1.275913 0.127155 6 6 0 -2.743548 -1.152839 -0.107204 7 1 0 -3.151719 -2.166255 -0.088234 8 1 0 -3.258286 -0.582237 0.664177 9 1 0 -2.986101 -0.727689 -1.076742 10 1 0 -0.845254 -1.972882 -0.596894 11 1 0 -1.070199 -1.736978 1.098099 12 6 0 -0.783473 1.318636 0.272211 13 6 0 -2.156749 1.795181 -0.162898 14 1 0 -2.192522 2.876394 -0.011444 15 1 0 -2.335109 1.605321 -1.215357 16 1 0 -2.963568 1.361515 0.409586 17 1 0 -0.658371 1.552158 1.324394 18 1 0 -0.080083 1.928116 -0.259467 19 8 0 1.341676 -1.548826 -0.020481 20 1 0 1.822183 1.395287 0.818914 21 1 0 1.804025 1.382418 -0.926204 22 1 0 4.117403 1.071721 -0.070381 23 1 0 3.621099 -0.377038 0.820761 24 1 0 3.603853 -0.389187 -0.933674 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6504786 0.9834314 0.7413434 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 351 symmetry adapted cartesian basis functions of A symmetry. There are 333 symmetry adapted basis functions of A symmetry. 333 basis functions, 498 primitive gaussians, 351 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 483.5613883131 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 333 RedAO= T EigKep= 1.56D-05 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199662/Gau-1694600.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999996 -0.001990 0.002129 0.000133 Ang= -0.33 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -405.885253361 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0042 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 0.000116261 -0.000706165 -0.000107098 2 6 -0.000509495 -0.003115214 0.000708460 3 6 0.000205023 0.005719752 0.000424662 4 7 0.000767160 -0.010822511 -0.003126386 5 6 -0.002855071 0.003344114 0.001030205 6 6 0.001034199 0.002042836 0.000284181 7 1 0.000031167 0.000377973 0.000098148 8 1 0.001186920 0.000260051 0.000165834 9 1 -0.001484925 -0.002578642 0.001018492 10 1 0.002169484 -0.002368470 -0.002891851 11 1 0.002452837 0.004004830 -0.000261825 12 6 0.006205409 0.002985412 0.001461723 13 6 -0.001808520 -0.000939037 0.001368807 14 1 -0.000434051 -0.000013940 -0.000093301 15 1 0.001530637 -0.004586233 0.000980297 16 1 0.001283151 0.001994943 0.002952580 17 1 -0.002136819 0.009026056 0.000355163 18 1 -0.008136092 -0.004235335 -0.005202500 19 8 0.000728507 -0.002713980 0.000907101 20 1 -0.000567088 0.001253326 0.000347426 21 1 0.000315175 0.000716750 -0.000444255 22 1 -0.000054314 -0.000064441 0.000052057 23 1 0.000141212 0.000215944 -0.000016709 24 1 -0.000180768 0.000201981 -0.000011210 ------------------------------------------------------------------- Cartesian Forces: Max 0.010822511 RMS 0.002771393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010438484 RMS 0.001872533 Search for a local minimum. Step number 3 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.13D-03 DEPred=-1.34D-03 R= 8.44D-01 TightC=F SS= 1.41D+00 RLast= 5.25D-01 DXNew= 8.4853D-01 1.5757D+00 Trust test= 8.44D-01 RLast= 5.25D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00112 0.00378 0.00405 0.00433 0.00459 Eigenvalues --- 0.00505 0.00922 0.01815 0.02378 0.03322 Eigenvalues --- 0.03368 0.04057 0.05142 0.05202 0.05299 Eigenvalues --- 0.05360 0.05501 0.05586 0.05629 0.05850 Eigenvalues --- 0.05958 0.09312 0.10403 0.10537 0.12822 Eigenvalues --- 0.13509 0.13670 0.15812 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.16088 0.21893 0.22089 0.23147 0.24475 Eigenvalues --- 0.24983 0.25021 0.29565 0.29623 0.29877 Eigenvalues --- 0.30029 0.32503 0.32881 0.33538 0.33618 Eigenvalues --- 0.33769 0.33982 0.34109 0.34202 0.34359 Eigenvalues --- 0.34454 0.34481 0.34491 0.34521 0.34753 Eigenvalues --- 0.34830 0.34865 0.40093 0.48457 0.53329 Eigenvalues --- 0.92875 RFO step: Lambda=-2.68641678D-03 EMin= 1.12029434D-03 Quartic linear search produced a step of 0.09695. Iteration 1 RMS(Cart)= 0.10484197 RMS(Int)= 0.01416543 Iteration 2 RMS(Cart)= 0.03456040 RMS(Int)= 0.00056260 Iteration 3 RMS(Cart)= 0.00088017 RMS(Int)= 0.00019886 Iteration 4 RMS(Cart)= 0.00000078 RMS(Int)= 0.00019886 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88227 0.00010 0.00001 0.00033 0.00035 2.88262 R2 2.06445 0.00003 -0.00001 0.00002 0.00001 2.06447 R3 2.05925 0.00024 -0.00008 -0.00012 -0.00020 2.05905 R4 2.06046 -0.00025 0.00004 -0.00017 -0.00013 2.06033 R5 2.89013 0.00053 0.00023 0.00334 0.00357 2.89371 R6 2.06403 0.00140 -0.00049 -0.00099 -0.00148 2.06255 R7 2.07310 -0.00089 0.00041 0.00145 0.00186 2.07496 R8 2.61184 -0.00197 0.00056 0.00208 0.00264 2.61448 R9 2.31420 0.00002 -0.00012 -0.00097 -0.00109 2.31311 R10 2.79646 0.00270 -0.00139 -0.00658 -0.00797 2.78849 R11 2.77470 0.00457 -0.00207 -0.00848 -0.01055 2.76415 R12 2.87163 0.00169 -0.00039 0.00075 0.00036 2.87198 R13 2.04541 0.00425 -0.00143 -0.00307 -0.00450 2.04091 R14 2.05853 0.00445 -0.00093 0.00185 0.00092 2.05946 R15 2.06489 0.00005 -0.00003 -0.00020 -0.00023 2.06466 R16 2.05761 -0.00012 -0.00000 -0.00007 -0.00007 2.05754 R17 2.05241 0.00308 -0.00067 0.00113 0.00047 2.05288 R18 2.86735 0.00596 -0.00115 0.00506 0.00392 2.87126 R19 2.05039 0.00923 -0.00215 0.00250 0.00035 2.05074 R20 2.02554 0.01044 -0.00353 -0.00716 -0.01069 2.01485 R21 2.06425 0.00036 -0.00008 0.00001 -0.00007 2.06418 R22 2.04888 0.00490 -0.00089 0.00314 0.00225 2.05112 R23 2.04122 0.00353 -0.00135 -0.00368 -0.00503 2.03619 A1 1.92168 -0.00011 -0.00006 -0.00108 -0.00114 1.92055 A2 1.93947 -0.00012 0.00000 -0.00040 -0.00040 1.93906 A3 1.93947 0.00018 0.00002 0.00091 0.00093 1.94039 A4 1.89498 0.00011 -0.00004 0.00003 -0.00002 1.89497 A5 1.89590 -0.00005 0.00007 0.00026 0.00033 1.89623 A6 1.87076 -0.00000 0.00002 0.00031 0.00033 1.87109 A7 1.95913 0.00004 -0.00016 -0.00141 -0.00157 1.95756 A8 1.92095 0.00009 -0.00019 -0.00113 -0.00132 1.91964 A9 1.91979 -0.00025 -0.00016 -0.00298 -0.00314 1.91665 A10 1.90807 -0.00011 0.00029 0.00250 0.00278 1.91085 A11 1.90713 0.00016 -0.00005 0.00008 0.00003 1.90716 A12 1.84524 0.00007 0.00030 0.00325 0.00355 1.84879 A13 2.07734 -0.00051 0.00062 0.00439 0.00488 2.08222 A14 2.08908 0.00143 -0.00077 -0.00267 -0.00358 2.08550 A15 2.11591 -0.00084 0.00014 -0.00081 -0.00081 2.11510 A16 1.96673 -0.00093 0.00123 0.00661 0.00706 1.97379 A17 2.07518 0.00004 0.00151 0.01172 0.01235 2.08753 A18 2.21849 0.00075 -0.00318 -0.03129 -0.03491 2.18358 A19 2.09043 0.00045 -0.00164 -0.01536 -0.01703 2.07341 A20 1.83857 -0.00068 -0.00004 -0.00378 -0.00390 1.83467 A21 1.88115 0.00127 0.00048 0.01506 0.01557 1.89672 A22 1.89088 0.00033 0.00016 0.00248 0.00253 1.89341 A23 1.90893 -0.00137 0.00077 0.00102 0.00185 1.91078 A24 1.83731 -0.00002 0.00049 0.00229 0.00278 1.84008 A25 1.86507 -0.00007 0.00061 0.00427 0.00487 1.86994 A26 1.98089 0.00076 -0.00020 0.00143 0.00122 1.98211 A27 1.97066 -0.00044 -0.00055 -0.00590 -0.00645 1.96421 A28 1.87249 -0.00069 0.00048 -0.00129 -0.00081 1.87167 A29 1.87038 0.00041 -0.00007 0.00246 0.00240 1.87278 A30 1.89833 0.00001 -0.00018 -0.00057 -0.00076 1.89757 A31 2.08929 -0.00107 -0.00086 -0.01410 -0.01513 2.07416 A32 1.90786 0.00097 0.00037 0.01388 0.01430 1.92216 A33 1.85685 -0.00027 -0.00034 -0.00930 -0.00993 1.84692 A34 1.89108 0.00047 0.00121 0.01715 0.01841 1.90949 A35 1.84741 0.00021 -0.00071 -0.00932 -0.01030 1.83711 A36 1.85769 -0.00032 0.00040 0.00146 0.00197 1.85966 A37 1.87627 -0.00071 0.00102 0.00405 0.00505 1.88132 A38 1.95223 0.00037 -0.00146 -0.00980 -0.01125 1.94098 A39 1.98008 0.00144 0.00042 0.01048 0.01088 1.99096 A40 1.87814 0.00005 0.00014 0.00070 0.00085 1.87899 A41 1.87490 -0.00056 0.00025 -0.00215 -0.00197 1.87293 A42 1.89789 -0.00068 -0.00028 -0.00331 -0.00356 1.89433 D1 -3.13974 0.00004 -0.00014 -0.00139 -0.00153 -3.14127 D2 -1.01029 -0.00002 -0.00002 0.00003 0.00002 -1.01027 D3 1.01602 -0.00002 0.00015 0.00158 0.00172 1.01774 D4 -1.03950 0.00002 -0.00023 -0.00233 -0.00256 -1.04206 D5 1.08995 -0.00003 -0.00010 -0.00091 -0.00101 1.08894 D6 3.11626 -0.00004 0.00006 0.00063 0.00069 3.11695 D7 1.04206 0.00005 -0.00019 -0.00160 -0.00179 1.04026 D8 -3.11168 -0.00000 -0.00007 -0.00018 -0.00025 -3.11192 D9 -1.08537 -0.00000 0.00009 0.00137 0.00146 -1.08391 D10 3.09991 0.00119 -0.00650 0.01434 0.00785 3.10776 D11 0.00223 -0.00070 0.00196 -0.00905 -0.00709 -0.00486 D12 0.96314 0.00113 -0.00635 0.01497 0.00862 0.97176 D13 -2.13454 -0.00077 0.00210 -0.00842 -0.00632 -2.14086 D14 -1.04865 0.00101 -0.00684 0.00966 0.00282 -1.04582 D15 2.13686 -0.00088 0.00161 -0.01373 -0.01212 2.12474 D16 -3.08158 -0.00012 0.00256 0.01375 0.01699 -3.06458 D17 -0.15155 -0.00068 0.00003 -0.04964 -0.05028 -0.20183 D18 0.01540 0.00187 -0.00601 0.03747 0.03213 0.04753 D19 2.94542 0.00131 -0.00853 -0.02593 -0.03514 2.91028 D20 -2.90358 -0.00026 0.00835 0.05471 0.06332 -2.84026 D21 -0.77082 -0.00009 0.00739 0.04430 0.05204 -0.71878 D22 1.18415 0.00011 0.00813 0.05158 0.06005 1.24420 D23 0.47064 0.00049 0.01044 0.11750 0.12757 0.59821 D24 2.60340 0.00066 0.00948 0.10709 0.11629 2.71969 D25 -1.72482 0.00086 0.01022 0.11437 0.12430 -1.60051 D26 2.73786 -0.00142 -0.01700 -0.21298 -0.23007 2.50779 D27 -1.35083 -0.00072 -0.01565 -0.18714 -0.20294 -1.55377 D28 0.64859 -0.00076 -0.01518 -0.18356 -0.19898 0.44961 D29 -0.64914 -0.00231 -0.01928 -0.28029 -0.29934 -0.94848 D30 1.54535 -0.00161 -0.01793 -0.25445 -0.27220 1.27315 D31 -2.73842 -0.00166 -0.01746 -0.25087 -0.26825 -3.00666 D32 3.04364 -0.00044 -0.00149 -0.03917 -0.04066 3.00298 D33 -1.17911 -0.00090 -0.00061 -0.03715 -0.03776 -1.21686 D34 0.99160 -0.00065 -0.00148 -0.04157 -0.04304 0.94856 D35 0.93677 -0.00012 -0.00037 -0.02501 -0.02539 0.91138 D36 2.99721 -0.00059 0.00051 -0.02299 -0.02248 2.97472 D37 -1.11527 -0.00033 -0.00036 -0.02741 -0.02777 -1.14304 D38 -1.05723 0.00044 -0.00143 -0.02958 -0.03101 -1.08823 D39 1.00322 -0.00002 -0.00055 -0.02755 -0.02810 0.97511 D40 -3.10926 0.00023 -0.00142 -0.03198 -0.03339 3.14054 D41 -3.01557 0.00087 0.00211 0.06031 0.06238 -2.95320 D42 -0.95747 0.00070 0.00209 0.05809 0.06013 -0.89734 D43 1.19726 0.00119 0.00089 0.05403 0.05483 1.25209 D44 1.06523 -0.00007 0.00116 0.03602 0.03719 1.10242 D45 3.12334 -0.00024 0.00114 0.03381 0.03494 -3.12491 D46 -1.00512 0.00024 -0.00007 0.02975 0.02964 -0.97547 D47 -0.92154 -0.00002 0.00049 0.03106 0.03164 -0.88990 D48 1.13656 -0.00019 0.00047 0.02884 0.02939 1.16595 D49 -2.99189 0.00030 -0.00074 0.02478 0.02409 -2.96780 Item Value Threshold Converged? Maximum Force 0.010438 0.000450 NO RMS Force 0.001873 0.000300 NO Maximum Displacement 0.609117 0.001800 NO RMS Displacement 0.126556 0.001200 NO Predicted change in Energy=-1.869876D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018029 -0.182865 0.043673 2 6 0 -0.010753 -0.074533 1.565220 3 6 0 1.409897 -0.006805 2.132666 4 7 0 1.587903 0.134586 3.497385 5 6 0 3.003763 0.288626 3.883417 6 6 0 3.396608 0.057504 5.333249 7 1 0 4.488043 0.078606 5.378401 8 1 0 3.030670 0.826760 6.011357 9 1 0 3.076696 -0.913059 5.701742 10 1 0 3.542181 -0.415469 3.266357 11 1 0 3.346702 1.273339 3.566507 12 6 0 0.443645 0.470306 4.344457 13 6 0 0.354127 -0.142382 5.731972 14 1 0 -0.643329 0.066326 6.125267 15 1 0 0.474005 -1.220469 5.693670 16 1 0 1.066110 0.256678 6.435426 17 1 0 0.337117 1.547729 4.418504 18 1 0 -0.416887 0.115022 3.824774 19 8 0 2.366123 -0.047826 1.369621 20 1 0 -0.570588 0.808280 1.879061 21 1 0 -0.534893 -0.934779 2.002151 22 1 0 -1.045949 -0.228450 -0.323469 23 1 0 0.475918 0.674298 -0.412973 24 1 0 0.511266 -1.075680 -0.290146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525417 0.000000 3 C 2.536506 1.531284 0.000000 4 N 3.822032 2.516485 1.383523 0.000000 5 C 4.908887 3.820108 2.385962 1.475604 0.000000 6 C 6.300567 5.081889 3.767611 2.578324 1.519789 7 H 6.988017 5.899404 4.474044 3.457190 2.117114 8 H 6.776958 5.461750 4.285554 2.980056 2.195094 9 H 6.490320 5.229367 4.042006 2.858890 2.180750 10 H 4.807796 3.953916 2.449265 2.043315 1.080003 11 H 5.084517 4.134539 2.728715 2.096404 1.089817 12 C 4.374531 2.868359 2.460344 1.462726 2.607637 13 C 5.700605 4.183248 3.753403 2.567546 3.259370 14 H 6.118733 4.605868 4.490206 3.448017 4.286793 15 H 5.765517 4.311873 3.876805 2.810802 3.457463 16 H 6.497928 4.998824 4.324506 2.986513 3.204414 17 H 4.718075 3.300603 2.965213 2.099976 2.997108 18 H 3.813732 2.303575 2.493032 2.031440 3.425554 19 O 2.731402 2.385061 1.224046 2.272945 2.615139 20 H 2.157856 1.091453 2.156617 2.780633 4.130794 21 H 2.160593 1.098023 2.158790 2.808118 4.190222 22 H 1.092469 2.159275 3.480360 4.654879 5.862203 23 H 1.089604 2.170448 2.795800 4.101061 4.999771 24 H 1.090278 2.171908 2.796436 4.119380 5.049010 6 7 8 9 10 6 C 0.000000 7 H 1.092572 0.000000 8 H 1.088805 1.756219 0.000000 9 H 1.086335 1.754950 1.767753 0.000000 10 H 2.125309 2.366325 3.056109 2.528907 0.000000 11 H 2.145256 2.452143 2.505314 3.067974 1.726377 12 C 3.141355 4.192807 3.098115 3.269386 3.398209 13 C 3.075000 4.154890 2.860275 2.829707 4.039495 14 H 4.116852 5.185455 3.753599 3.870034 5.091561 15 H 3.210098 4.230779 3.290685 2.620795 3.994192 16 H 2.585669 3.585894 2.089096 2.439064 4.077463 17 H 3.523920 4.506652 3.211261 3.899676 3.931161 18 H 4.101408 5.145233 4.144075 4.096960 4.033295 19 O 4.096748 4.537493 4.769930 4.474462 2.261831 20 H 5.313542 6.194154 5.481356 5.556849 4.509658 21 H 5.247622 6.136440 5.647122 5.170205 4.300050 22 H 7.198371 7.951772 7.606727 7.332671 5.828616 23 H 6.475333 7.070503 6.915346 6.831799 4.911928 24 H 6.421206 7.019941 7.048093 6.520016 4.719221 11 12 13 14 15 11 H 0.000000 12 C 3.110918 0.000000 13 C 3.955883 1.519408 0.000000 14 H 4.891266 2.125088 1.092318 0.000000 15 H 4.358473 2.163335 1.085408 1.757997 0.000000 16 H 3.803340 2.192089 1.077504 1.747746 1.755777 17 H 3.139871 1.085205 2.140552 2.463508 3.050853 18 H 3.946264 1.066213 2.073192 2.312124 2.463736 19 O 2.744689 3.579669 4.804912 5.629032 4.863394 20 H 4.290561 2.687204 4.074773 4.311155 4.445023 21 H 4.731783 2.901413 3.915331 4.244297 3.837552 22 H 6.056622 4.949412 6.215786 6.468013 6.284928 23 H 4.943330 4.761910 6.200173 6.661151 6.393843 24 H 5.332107 4.886122 6.096036 6.617764 5.985683 16 17 18 19 20 16 H 0.000000 17 H 2.503241 0.000000 18 H 3.005802 1.724438 0.000000 19 O 5.238810 3.994790 3.714760 0.000000 20 H 4.872731 2.796334 2.071239 3.101083 0.000000 21 H 4.861759 3.572396 2.106647 3.098818 1.747764 22 H 7.097803 5.249190 4.209705 3.813321 2.480306 23 H 6.886457 4.911753 4.366736 2.696661 2.523201 24 H 6.878688 5.392958 4.383128 2.692919 3.070044 21 22 23 24 21 H 0.000000 22 H 2.483664 0.000000 23 H 3.073059 1.771734 0.000000 24 H 2.523674 1.773084 1.754639 0.000000 Stoichiometry C7H15NO Framework group C1[X(C7H15NO)] Deg. of freedom 66 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 3.403901 0.222327 -0.085130 2 6 0 1.971373 0.743797 -0.031955 3 6 0 0.943438 -0.391161 -0.024996 4 7 0 -0.402928 -0.084791 0.062019 5 6 0 -1.263032 -1.279637 0.161873 6 6 0 -2.747487 -1.139779 -0.132387 7 1 0 -3.169794 -2.147370 -0.143855 8 1 0 -3.289160 -0.571445 0.621988 9 1 0 -2.939187 -0.698004 -1.106148 10 1 0 -0.841295 -1.989296 -0.534496 11 1 0 -1.128266 -1.725233 1.147257 12 6 0 -0.813616 1.277986 0.399275 13 6 0 -2.055505 1.853620 -0.260239 14 1 0 -2.086574 2.922571 -0.037668 15 1 0 -2.014209 1.743034 -1.339209 16 1 0 -2.979160 1.425619 0.092878 17 1 0 -0.893003 1.388514 1.475914 18 1 0 -0.012419 1.908600 0.087472 19 8 0 1.327863 -1.552565 -0.065563 20 1 0 1.833308 1.365442 0.854480 21 1 0 1.781685 1.399282 -0.892195 22 1 0 4.106832 1.058609 -0.088314 23 1 0 3.622677 -0.411679 0.773596 24 1 0 3.571724 -0.377509 -0.979970 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5991320 0.9935679 0.7483261 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 351 symmetry adapted cartesian basis functions of A symmetry. There are 333 symmetry adapted basis functions of A symmetry. 333 basis functions, 498 primitive gaussians, 351 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 483.8802034910 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 333 RedAO= T EigKep= 1.66D-05 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199662/Gau-1694600.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999970 -0.005321 0.003279 0.004619 Ang= -0.89 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -405.888158401 A.U. after 10 cycles NFock= 10 Conv=0.91D-08 -V/T= 2.0041 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 0.000103173 -0.000626714 -0.000126483 2 6 -0.000397355 -0.003816491 0.000670894 3 6 0.000304214 0.004264317 -0.000149417 4 7 0.000248852 -0.008725258 -0.004306871 5 6 -0.002609937 0.002459863 0.002065578 6 6 0.000789151 0.001416061 0.000369738 7 1 0.000059085 0.000516855 0.000332272 8 1 -0.000153689 0.000828697 0.000549070 9 1 -0.001177901 -0.002701314 0.000898917 10 1 0.003134308 -0.002786538 -0.003482089 11 1 0.001584940 0.004514847 -0.000427744 12 6 0.007490972 0.000471149 0.003194640 13 6 -0.002818738 -0.001973693 0.001011776 14 1 -0.000612707 0.000006578 0.000239101 15 1 0.000787758 -0.004544609 0.000068146 16 1 0.003692388 0.002179205 0.003965725 17 1 0.000278461 0.009230320 0.001704596 18 1 -0.011029071 -0.001703969 -0.006871579 19 8 0.000437543 -0.002195285 0.000835409 20 1 -0.000652913 0.001514018 -0.000273390 21 1 0.000618301 0.001299668 -0.000216569 22 1 -0.000038212 -0.000067663 0.000019645 23 1 0.000153104 0.000246421 -0.000109709 24 1 -0.000191724 0.000193535 0.000038344 ------------------------------------------------------------------- Cartesian Forces: Max 0.011029071 RMS 0.002930150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012818812 RMS 0.002256948 Search for a local minimum. Step number 4 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.91D-03 DEPred=-1.87D-03 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 6.78D-01 DXNew= 1.4270D+00 2.0355D+00 Trust test= 1.55D+00 RLast= 6.78D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.18550 0.00022 0.00382 0.00425 0.00433 Eigenvalues --- 0.00493 0.00724 0.00950 0.01869 0.02211 Eigenvalues --- 0.03429 0.04070 0.05061 0.05166 0.05285 Eigenvalues --- 0.05373 0.05486 0.05582 0.05636 0.05832 Eigenvalues --- 0.05918 0.08272 0.09285 0.10275 0.10385 Eigenvalues --- 0.12829 0.13426 0.14488 0.15816 0.15985 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.17057 0.21899 0.21965 0.23229 Eigenvalues --- 0.24625 0.24912 0.25236 0.28234 0.29619 Eigenvalues --- 0.29878 0.29941 0.30326 0.32885 0.33378 Eigenvalues --- 0.33611 0.33773 0.33862 0.34006 0.34142 Eigenvalues --- 0.34326 0.34437 0.34479 0.34488 0.34521 Eigenvalues --- 0.34753 0.34830 0.34846 0.35324 0.49371 Eigenvalues --- 0.92875 RFO step: Lambda=-1.86386442D-01 EMin=-1.85498888D-01 I= 1 Eig= -1.85D-01 Dot1= -7.69D-03 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 7.69D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -5.32D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.24221172 RMS(Int)= 0.02105486 Iteration 2 RMS(Cart)= 0.11018463 RMS(Int)= 0.00364742 Iteration 3 RMS(Cart)= 0.00465821 RMS(Int)= 0.00174960 Iteration 4 RMS(Cart)= 0.00001806 RMS(Int)= 0.00174958 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00174958 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88262 0.00020 0.00000 0.00481 0.00481 2.88743 R2 2.06447 0.00003 0.00000 -0.00009 -0.00009 2.06438 R3 2.05905 0.00031 0.00000 0.00234 0.00234 2.06140 R4 2.06033 -0.00026 0.00000 -0.00062 -0.00062 2.05971 R5 2.89371 0.00043 0.00000 -0.00400 -0.00400 2.88971 R6 2.06255 0.00148 0.00000 0.00004 0.00004 2.06259 R7 2.07496 -0.00140 0.00000 -0.01646 -0.01646 2.05850 R8 2.61448 -0.00081 0.00000 0.03029 0.03029 2.64477 R9 2.31311 -0.00011 0.00000 -0.00357 -0.00357 2.30954 R10 2.78849 0.00208 0.00000 -0.01192 -0.01192 2.77657 R11 2.76415 0.00449 0.00000 0.01009 0.01009 2.77424 R12 2.87198 0.00192 0.00000 0.01180 0.01180 2.88378 R13 2.04091 0.00537 0.00000 0.04710 0.04710 2.08801 R14 2.05946 0.00470 0.00000 0.01206 0.01206 2.07151 R15 2.06466 0.00008 0.00000 0.00218 0.00218 2.06684 R16 2.05754 0.00098 0.00000 0.03928 0.03928 2.09682 R17 2.05288 0.00306 0.00000 -0.00300 -0.00300 2.04988 R18 2.87126 0.00651 0.00000 0.03130 0.03130 2.90257 R19 2.05074 0.00925 0.00000 0.00490 0.00490 2.05564 R20 2.01485 0.01282 0.00000 0.10633 0.10633 2.12118 R21 2.06418 0.00065 0.00000 0.01257 0.01257 2.07675 R22 2.05112 0.00460 0.00000 -0.01313 -0.01313 2.03799 R23 2.03619 0.00584 0.00000 0.08670 0.08670 2.12289 A1 1.92055 -0.00005 0.00000 0.00261 0.00260 1.92315 A2 1.93906 -0.00002 0.00000 0.00519 0.00519 1.94426 A3 1.94039 0.00007 0.00000 -0.00518 -0.00518 1.93522 A4 1.89497 0.00005 0.00000 -0.00221 -0.00222 1.89275 A5 1.89623 -0.00005 0.00000 -0.00080 -0.00080 1.89543 A6 1.87109 -0.00000 0.00000 0.00025 0.00026 1.87135 A7 1.95756 -0.00004 0.00000 -0.00339 -0.00341 1.95415 A8 1.91964 -0.00025 0.00000 -0.02210 -0.02204 1.89760 A9 1.91665 0.00006 0.00000 0.01876 0.01881 1.93546 A10 1.91085 0.00020 0.00000 0.01467 0.01461 1.92546 A11 1.90716 -0.00006 0.00000 -0.01039 -0.01038 1.89677 A12 1.84879 0.00010 0.00000 0.00288 0.00299 1.85178 A13 2.08222 0.00065 0.00000 0.05213 0.05162 2.13384 A14 2.08550 0.00054 0.00000 -0.03437 -0.03488 2.05062 A15 2.11510 -0.00114 0.00000 -0.01624 -0.01676 2.09834 A16 1.97379 0.00130 0.00000 0.07937 0.08101 2.05480 A17 2.08753 0.00472 0.00000 0.20730 0.20800 2.29553 A18 2.18358 -0.00625 0.00000 -0.28454 -0.28504 1.89854 A19 2.07341 -0.00275 0.00000 -0.11453 -0.11488 1.95852 A20 1.83467 0.00114 0.00000 0.10120 0.10349 1.93816 A21 1.89672 0.00118 0.00000 -0.05327 -0.05406 1.84266 A22 1.89341 0.00097 0.00000 0.02393 0.02593 1.91933 A23 1.91078 0.00008 0.00000 0.05820 0.05228 1.96306 A24 1.84008 -0.00037 0.00000 -0.00242 -0.00254 1.83754 A25 1.86994 0.00041 0.00000 0.03174 0.03187 1.90181 A26 1.98211 -0.00014 0.00000 -0.05626 -0.05615 1.92596 A27 1.96421 -0.00028 0.00000 0.01058 0.01025 1.97446 A28 1.87167 -0.00034 0.00000 0.02212 0.02270 1.89437 A29 1.87278 0.00020 0.00000 -0.01238 -0.01269 1.86010 A30 1.89757 0.00017 0.00000 0.00731 0.00699 1.90456 A31 2.07416 -0.00427 0.00000 -0.11260 -0.11410 1.96006 A32 1.92216 0.00109 0.00000 -0.04457 -0.04850 1.87366 A33 1.84692 0.00157 0.00000 0.11184 0.11531 1.96224 A34 1.90949 0.00146 0.00000 0.02477 0.01753 1.92702 A35 1.83711 0.00125 0.00000 0.05668 0.05946 1.89657 A36 1.85966 -0.00086 0.00000 -0.01933 -0.01904 1.84062 A37 1.88132 0.00002 0.00000 0.04921 0.04978 1.93109 A38 1.94098 0.00024 0.00000 -0.01257 -0.01344 1.92754 A39 1.99096 0.00013 0.00000 -0.07523 -0.07550 1.91546 A40 1.87899 -0.00006 0.00000 -0.00484 -0.00487 1.87412 A41 1.87293 -0.00011 0.00000 0.02767 0.02881 1.90174 A42 1.89433 -0.00023 0.00000 0.02060 0.01895 1.91327 D1 -3.14127 -0.00005 0.00000 -0.00258 -0.00261 3.13931 D2 -1.01027 -0.00001 0.00000 -0.00181 -0.00175 -1.01203 D3 1.01774 0.00000 0.00000 -0.00022 -0.00025 1.01749 D4 -1.04206 -0.00004 0.00000 -0.00026 -0.00028 -1.04234 D5 1.08894 0.00000 0.00000 0.00051 0.00057 1.08951 D6 3.11695 0.00002 0.00000 0.00210 0.00208 3.11902 D7 1.04026 -0.00000 0.00000 0.00006 0.00003 1.04030 D8 -3.11192 0.00004 0.00000 0.00083 0.00089 -3.11103 D9 -1.08391 0.00005 0.00000 0.00243 0.00239 -1.08152 D10 3.10776 0.00132 0.00000 0.05855 0.05841 -3.11701 D11 -0.00486 -0.00052 0.00000 -0.00055 -0.00046 -0.00532 D12 0.97176 0.00153 0.00000 0.07865 0.07855 1.05032 D13 -2.14086 -0.00032 0.00000 0.01954 0.01968 -2.12118 D14 -1.04582 0.00134 0.00000 0.07284 0.07273 -0.97309 D15 2.12474 -0.00051 0.00000 0.01373 0.01385 2.13859 D16 -3.06458 0.00062 0.00000 0.00503 0.00076 -3.06382 D17 -0.20183 -0.00126 0.00000 -0.03782 -0.03388 -0.23571 D18 0.04753 0.00253 0.00000 0.06488 0.06094 0.10848 D19 2.91028 0.00065 0.00000 0.02203 0.02630 2.93658 D20 -2.84026 -0.00009 0.00000 0.00037 0.00345 -2.83681 D21 -0.71878 0.00032 0.00000 0.03895 0.03807 -0.68071 D22 1.24420 0.00096 0.00000 0.06150 0.05793 1.30213 D23 0.59821 -0.00024 0.00000 -0.05108 -0.04709 0.55112 D24 2.71969 0.00017 0.00000 -0.01250 -0.01247 2.70722 D25 -1.60051 0.00080 0.00000 0.01005 0.00740 -1.59312 D26 2.50779 -0.00106 0.00000 0.01635 0.01560 2.52339 D27 -1.55377 -0.00165 0.00000 -0.09034 -0.08477 -1.63854 D28 0.44961 -0.00128 0.00000 -0.07461 -0.07165 0.37796 D29 -0.94848 -0.00159 0.00000 0.04376 0.03782 -0.91066 D30 1.27315 -0.00217 0.00000 -0.06293 -0.06255 1.21060 D31 -3.00666 -0.00181 0.00000 -0.04719 -0.04943 -3.05609 D32 3.00298 0.00054 0.00000 0.09423 0.09491 3.09789 D33 -1.21686 0.00031 0.00000 0.10972 0.10993 -1.10694 D34 0.94856 0.00020 0.00000 0.08335 0.08379 1.03235 D35 0.91138 0.00013 0.00000 0.01921 0.01991 0.93128 D36 2.97472 -0.00010 0.00000 0.03470 0.03492 3.00964 D37 -1.14304 -0.00021 0.00000 0.00832 0.00878 -1.13426 D38 -1.08823 0.00000 0.00000 -0.02169 -0.02235 -1.11058 D39 0.97511 -0.00023 0.00000 -0.00620 -0.00734 0.96778 D40 3.14054 -0.00034 0.00000 -0.03258 -0.03348 3.10706 D41 -2.95320 -0.00030 0.00000 -0.10413 -0.10371 -3.05690 D42 -0.89734 -0.00023 0.00000 -0.08721 -0.08691 -0.98426 D43 1.25209 -0.00025 0.00000 -0.12652 -0.12504 1.12706 D44 1.10242 0.00043 0.00000 0.03377 0.03340 1.13582 D45 -3.12491 0.00050 0.00000 0.05069 0.05019 -3.07472 D46 -0.97547 0.00048 0.00000 0.01138 0.01207 -0.96341 D47 -0.88990 0.00011 0.00000 0.01596 0.01497 -0.87493 D48 1.16595 0.00018 0.00000 0.03287 0.03176 1.19771 D49 -2.96780 0.00016 0.00000 -0.00644 -0.00636 -2.97416 Item Value Threshold Converged? Maximum Force 0.012819 0.000450 NO RMS Force 0.002257 0.000300 NO Maximum Displacement 1.458917 0.001800 NO RMS Displacement 0.342941 0.001200 NO Predicted change in Energy=-4.059865D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015978 -0.253092 -0.123422 2 6 0 -0.067724 -0.051072 1.388811 3 6 0 1.316786 0.011045 2.035050 4 7 0 1.490734 0.161849 3.415538 5 6 0 2.862886 0.310055 3.919593 6 6 0 2.959266 0.040068 5.418457 7 1 0 4.005280 0.120718 5.727633 8 1 0 2.365541 0.787538 5.984119 9 1 0 2.631133 -0.956509 5.693848 10 1 0 3.560246 -0.349107 3.371819 11 1 0 3.164114 1.330936 3.657459 12 6 0 0.552951 0.543201 4.478715 13 6 0 0.831856 -0.197248 5.795209 14 1 0 0.064615 0.042468 6.544616 15 1 0 0.807946 -1.264156 5.639618 16 1 0 1.838136 0.103390 6.193970 17 1 0 0.643681 1.617791 4.621291 18 1 0 -0.517295 0.369192 4.188448 19 8 0 2.287405 -0.108555 1.302066 20 1 0 -0.621239 0.867999 1.589425 21 1 0 -0.635597 -0.854039 1.857178 22 1 0 -0.987028 -0.295498 -0.554201 23 1 0 0.563848 0.558779 -0.603678 24 1 0 0.536827 -1.180011 -0.363272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527962 0.000000 3 C 2.533944 1.529167 0.000000 4 N 3.856336 2.565493 1.399553 0.000000 5 C 4.976746 3.888927 2.455878 1.469298 0.000000 6 C 6.281825 5.040737 3.761121 2.486584 1.526033 7 H 7.091481 5.953507 4.568938 3.416198 2.147072 8 H 6.626117 5.266964 4.159083 2.784669 2.176605 9 H 6.416734 5.161104 4.006304 2.782433 2.192231 10 H 4.978732 4.145277 2.636243 2.132104 1.104927 11 H 5.168653 4.183479 2.790510 2.055600 1.096198 12 C 4.701286 3.207165 2.614982 1.468064 2.388048 13 C 5.974862 4.499662 3.797017 2.495176 2.810761 14 H 6.674763 5.158352 4.680289 3.440813 3.846124 15 H 5.904413 4.506410 3.857196 2.728776 3.107958 16 H 6.584587 5.171626 4.192487 2.800677 2.503121 17 H 5.138727 3.706768 3.118227 2.071498 2.669723 18 H 4.389059 2.866479 2.851183 2.161611 3.391372 19 O 2.685571 2.357427 1.222158 2.274767 2.712538 20 H 2.144000 1.091474 2.165385 2.879890 4.228488 21 H 2.169900 1.089313 2.142851 2.825208 4.224697 22 H 1.092423 2.163367 3.479331 4.701840 5.933243 23 H 1.090844 2.177341 2.798180 4.143763 5.080100 24 H 1.089950 2.170202 2.789068 4.121885 5.096448 6 7 8 9 10 6 C 0.000000 7 H 1.093726 0.000000 8 H 1.109592 1.788624 0.000000 9 H 1.084748 1.746379 1.787875 0.000000 10 H 2.168263 2.443082 3.089239 2.573715 0.000000 11 H 2.193038 2.541221 2.519196 3.108594 1.749588 12 C 2.631845 3.695519 2.368844 2.836286 3.326448 13 C 2.173508 3.190030 1.832398 1.955543 3.652396 14 H 3.106002 4.025224 2.482649 2.882495 4.737026 15 H 2.525488 3.485479 2.598890 1.849756 3.681763 16 H 1.364684 2.216818 0.888961 1.415045 3.336908 17 H 2.913180 3.842599 2.347642 3.424524 3.733125 18 H 3.702395 4.783776 3.422016 3.733137 4.220093 19 O 4.173507 4.752820 4.767673 4.486081 2.441693 20 H 5.307257 6.252029 5.314195 5.545543 4.705645 21 H 5.138598 6.121136 5.360340 5.040046 4.489343 22 H 7.166484 8.034787 7.427134 7.250251 6.007846 23 H 6.501784 7.219476 6.833556 6.799162 5.060359 24 H 6.386329 7.128898 6.892374 6.412860 4.876717 11 12 13 14 15 11 H 0.000000 12 C 2.848361 0.000000 13 C 3.513510 1.535972 0.000000 14 H 4.427496 2.181090 1.098969 0.000000 15 H 4.026783 2.163159 1.078458 1.754660 0.000000 16 H 3.114318 2.187975 1.123385 1.808878 1.799661 17 H 2.713639 1.087797 2.169761 2.552673 3.060979 18 H 3.841832 1.122480 2.173188 2.448856 2.555383 19 O 2.896313 3.677528 4.723857 5.696309 4.726369 20 H 4.338199 3.135636 4.575463 5.070091 4.795072 21 H 4.738453 3.199592 4.253573 4.823495 4.069258 22 H 6.133135 5.329653 6.605528 7.184245 6.521014 23 H 5.051227 5.082428 6.448966 7.184283 6.508564 24 H 5.419758 5.139510 6.243377 7.031099 6.009598 16 17 18 19 20 16 H 0.000000 17 H 2.488665 0.000000 18 H 3.104968 1.759039 0.000000 19 O 4.917061 4.086483 4.052874 0.000000 20 H 5.275888 3.369632 2.648497 3.081630 0.000000 21 H 5.083679 3.922603 2.635357 3.067220 1.742789 22 H 7.326560 5.753746 4.811983 3.768632 2.466305 23 H 6.931032 5.331808 4.916226 2.654777 2.511921 24 H 6.807198 5.717077 4.922332 2.643084 3.057529 21 22 23 24 21 H 0.000000 22 H 2.500044 0.000000 23 H 3.080671 1.771285 0.000000 24 H 2.532041 1.772272 1.755538 0.000000 Stoichiometry C7H15NO Framework group C1[X(C7H15NO)] Deg. of freedom 66 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 3.513637 0.289626 -0.132575 2 6 0 2.088718 0.824699 0.001471 3 6 0 1.053699 -0.300903 0.011836 4 7 0 -0.320771 -0.051122 0.096621 5 6 0 -1.220813 -1.207903 0.199666 6 6 0 -2.664339 -0.847864 -0.140013 7 1 0 -3.277387 -1.752265 -0.090322 8 1 0 -3.060654 -0.112438 0.590245 9 1 0 -2.779710 -0.450514 -1.142750 10 1 0 -0.876984 -2.036894 -0.444864 11 1 0 -1.111151 -1.575640 1.226504 12 6 0 -1.069729 1.162806 0.443972 13 6 0 -2.371705 1.294568 -0.360210 14 1 0 -2.866265 2.251566 -0.142726 15 1 0 -2.164704 1.272098 -1.418377 16 1 0 -3.068769 0.454712 -0.094245 17 1 0 -1.284806 1.117627 1.509337 18 1 0 -0.462883 2.096150 0.300555 19 8 0 1.465623 -1.447064 -0.089677 20 1 0 2.019694 1.411553 0.919161 21 1 0 1.852301 1.508495 -0.812860 22 1 0 4.227718 1.116326 -0.139200 23 1 0 3.766963 -0.378691 0.691513 24 1 0 3.630237 -0.277888 -1.055788 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3577752 0.9065612 0.7478090 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 351 symmetry adapted cartesian basis functions of A symmetry. There are 333 symmetry adapted basis functions of A symmetry. 333 basis functions, 498 primitive gaussians, 351 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 489.6528600523 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 333 RedAO= T EigKep= 1.59D-05 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199662/Gau-1694600.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999651 0.008035 0.001409 -0.025127 Ang= 3.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -405.706249908 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0029 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 0.000642410 -0.002108082 0.000350716 2 6 -0.001452546 0.003745982 0.007543441 3 6 0.002083717 0.001277601 0.008535774 4 7 -0.000861072 -0.011964789 -0.002572524 5 6 0.006963703 -0.002206017 -0.016012915 6 6 0.129168734 0.023051738 -0.032690429 7 1 0.011073025 0.002430130 -0.007333779 8 1 0.092194605 0.050908186 -0.027249834 9 1 0.025143606 -0.001721444 -0.008408817 10 1 -0.010036277 0.002608438 0.003003838 11 1 0.006777619 0.000887510 0.007609448 12 6 -0.029795148 -0.008362928 -0.010597876 13 6 -0.098406586 -0.004196035 0.030864304 14 1 -0.010831542 0.000226594 -0.007057815 15 1 -0.004047836 -0.009542183 -0.000495414 16 1 -0.141436560 -0.056429005 0.038981425 17 1 0.000037492 0.008694056 0.004544817 18 1 0.019121074 0.001944735 -0.001386380 19 8 0.007695630 0.001278787 0.005851909 20 1 -0.000440047 0.002167480 0.003955244 21 1 -0.002774378 -0.002488190 0.001447986 22 1 -0.000372448 -0.000013662 0.000727071 23 1 -0.000270944 -0.000329205 0.000978012 24 1 -0.000176233 0.000140304 -0.000588201 ------------------------------------------------------------------- Cartesian Forces: Max 0.141436560 RMS 0.030991390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.780119796 RMS 0.134090788 Search for a local minimum. Step number 5 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 ITU= 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00025 0.00382 0.00425 0.00433 0.00483 Eigenvalues --- 0.00757 0.01008 0.01880 0.02261 0.03986 Eigenvalues --- 0.04096 0.05283 0.05368 0.05389 0.05478 Eigenvalues --- 0.05570 0.05598 0.05631 0.05653 0.05809 Eigenvalues --- 0.07476 0.09236 0.09333 0.09426 0.12228 Eigenvalues --- 0.12779 0.13203 0.15673 0.15818 0.15982 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16235 0.20691 0.21898 0.22352 0.23350 Eigenvalues --- 0.24850 0.24976 0.25861 0.29572 0.29872 Eigenvalues --- 0.29890 0.29979 0.32157 0.32978 0.33608 Eigenvalues --- 0.33628 0.33863 0.33975 0.34070 0.34189 Eigenvalues --- 0.34358 0.34450 0.34482 0.34521 0.34553 Eigenvalues --- 0.34753 0.34830 0.34848 0.49348 0.92870 Eigenvalues --- 3.55044 RFO step: Lambda=-3.76544986D-02 EMin= 2.52387589D-04 Quartic linear search produced a step of -0.91794. Iteration 1 RMS(Cart)= 0.25012808 RMS(Int)= 0.01989090 Iteration 2 RMS(Cart)= 0.05465626 RMS(Int)= 0.00161805 Iteration 3 RMS(Cart)= 0.00170178 RMS(Int)= 0.00134177 Iteration 4 RMS(Cart)= 0.00000255 RMS(Int)= 0.00134177 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00134177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88743 -0.00115 -0.00441 0.00368 -0.00073 2.88670 R2 2.06438 0.00005 0.00008 0.00007 0.00015 2.06453 R3 2.06140 -0.00081 -0.00215 0.00244 0.00029 2.06169 R4 2.05971 -0.00007 0.00057 -0.00142 -0.00085 2.05886 R5 2.88971 -0.00176 0.00367 0.00089 0.00457 2.89427 R6 2.06259 0.00278 -0.00004 0.00678 0.00674 2.06933 R7 2.05850 0.00390 0.01511 -0.01592 -0.00081 2.05769 R8 2.64477 -0.02942 -0.02781 0.01751 -0.01029 2.63448 R9 2.30954 0.00248 0.00327 -0.00212 0.00116 2.31070 R10 2.77657 0.22385 0.01094 0.02666 0.03760 2.81417 R11 2.77424 0.19166 -0.00926 0.04129 0.03203 2.80626 R12 2.88378 -0.07127 -0.01083 0.00054 -0.01029 2.87349 R13 2.08801 -0.00938 -0.04323 0.04325 0.00002 2.08802 R14 2.07151 0.00087 -0.01107 0.02439 0.01332 2.08484 R15 2.06684 0.00870 -0.00200 0.00261 0.00061 2.06745 R16 2.09682 -0.02893 -0.03606 0.02590 -0.01016 2.08667 R17 2.04988 -0.00816 0.00275 0.00939 0.01214 2.06201 R18 2.90257 0.04085 -0.02873 0.05383 0.02510 2.92766 R19 2.05564 0.00919 -0.00450 0.03697 0.03247 2.08811 R20 2.12118 -0.01817 -0.09760 0.09996 0.00236 2.12354 R21 2.07675 0.00280 -0.01154 0.00995 -0.00159 2.07516 R22 2.03799 0.00960 0.01205 0.01191 0.02397 2.06196 R23 2.12289 -0.12796 -0.07959 0.05359 -0.02600 2.09689 A1 1.92315 -0.00119 -0.00239 0.00088 -0.00151 1.92165 A2 1.94426 -0.00096 -0.00477 0.00474 -0.00003 1.94423 A3 1.93522 0.00130 0.00475 -0.00405 0.00070 1.93592 A4 1.89275 0.00086 0.00204 -0.00108 0.00098 1.89372 A5 1.89543 0.00003 0.00073 -0.00107 -0.00034 1.89509 A6 1.87135 0.00001 -0.00023 0.00049 0.00025 1.87160 A7 1.95415 0.00237 0.00313 -0.00407 -0.00092 1.95322 A8 1.89760 0.00254 0.02023 -0.02292 -0.00275 1.89485 A9 1.93546 -0.00160 -0.01727 0.01595 -0.00137 1.93409 A10 1.92546 -0.00319 -0.01341 0.01796 0.00462 1.93007 A11 1.89677 0.00009 0.00953 -0.01172 -0.00219 1.89458 A12 1.85178 -0.00041 -0.00275 0.00575 0.00289 1.85467 A13 2.13384 -0.02543 -0.04738 0.03886 -0.00810 2.12574 A14 2.05062 0.02358 0.03201 -0.02483 0.00760 2.05822 A15 2.09834 0.00186 0.01538 -0.01503 0.00078 2.09912 A16 2.05480 -0.42581 -0.07436 -0.01121 -0.08736 1.96744 A17 2.29553 -0.36728 -0.19093 0.10608 -0.08499 2.21054 A18 1.89854 0.78012 0.26165 -0.10787 0.15234 2.05088 A19 1.95852 0.58759 0.10545 0.01055 0.11640 2.07492 A20 1.93816 -0.22166 -0.09500 0.05855 -0.04057 1.89759 A21 1.84266 -0.16127 0.04962 -0.07557 -0.02322 1.81944 A22 1.91933 -0.14430 -0.02380 0.02530 -0.00129 1.91805 A23 1.96306 -0.17829 -0.04799 -0.02255 -0.06461 1.89846 A24 1.83754 0.07908 0.00233 0.00067 0.00185 1.83939 A25 1.90181 -0.02804 -0.02925 0.01871 -0.01071 1.89110 A26 1.92596 -0.02432 0.05155 -0.05314 -0.00176 1.92419 A27 1.97446 0.01839 -0.00941 0.01048 0.00134 1.97580 A28 1.89437 -0.01318 -0.02084 0.00448 -0.01702 1.87736 A29 1.86010 -0.00016 0.01165 -0.00369 0.00824 1.86833 A30 1.90456 0.04654 -0.00642 0.02498 0.01880 1.92337 A31 1.96006 0.45665 0.10474 -0.03171 0.07409 2.03414 A32 1.87366 -0.12753 0.04452 -0.05754 -0.01193 1.86172 A33 1.96224 -0.15722 -0.10585 0.07649 -0.03128 1.93095 A34 1.92702 -0.01658 -0.01609 0.03619 0.02524 1.95226 A35 1.89657 -0.23831 -0.05458 -0.00463 -0.06055 1.83603 A36 1.84062 0.06151 0.01748 -0.01742 -0.00039 1.84022 A37 1.93109 -0.04311 -0.04569 0.02846 -0.01783 1.91326 A38 1.92754 -0.01541 0.01234 -0.02157 -0.00854 1.91900 A39 1.91546 0.13315 0.06930 -0.01047 0.05909 1.97455 A40 1.87412 0.00399 0.00447 -0.00369 0.00060 1.87473 A41 1.90174 -0.04873 -0.02645 0.01115 -0.01621 1.88553 A42 1.91327 -0.03420 -0.01739 -0.00341 -0.01943 1.89385 D1 3.13931 0.00060 0.00239 -0.00526 -0.00283 3.13647 D2 -1.01203 -0.00013 0.00161 -0.00107 0.00049 -1.01154 D3 1.01749 -0.00003 0.00023 0.00133 0.00158 1.01907 D4 -1.04234 0.00026 0.00026 -0.00291 -0.00263 -1.04498 D5 1.08951 -0.00047 -0.00053 0.00127 0.00069 1.09020 D6 3.11902 -0.00037 -0.00191 0.00367 0.00178 3.12081 D7 1.04030 0.00050 -0.00003 -0.00187 -0.00187 1.03843 D8 -3.11103 -0.00022 -0.00082 0.00232 0.00145 -3.10958 D9 -1.08152 -0.00012 -0.00220 0.00472 0.00255 -1.07897 D10 -3.11701 0.00093 -0.05362 0.09080 0.03729 -3.07973 D11 -0.00532 0.00118 0.00043 0.05171 0.05207 0.04674 D12 1.05032 -0.00168 -0.07211 0.11024 0.03820 1.08852 D13 -2.12118 -0.00143 -0.01806 0.07115 0.05298 -2.06820 D14 -0.97309 0.00054 -0.06676 0.10010 0.03342 -0.93967 D15 2.13859 0.00078 -0.01272 0.06101 0.04820 2.18679 D16 -3.06382 -0.03558 -0.00070 0.03745 0.03639 -3.02743 D17 -0.23571 0.03612 0.03110 -0.04203 -0.01032 -0.24603 D18 0.10848 -0.03618 -0.05594 0.07771 0.02116 0.12963 D19 2.93658 0.03552 -0.02414 -0.00177 -0.02555 2.91103 D20 -2.83681 -0.08809 -0.00316 -0.08536 -0.09262 -2.92943 D21 -0.68071 -0.01122 -0.03494 -0.00099 -0.03770 -0.71841 D22 1.30213 -0.11071 -0.05318 -0.01349 -0.06519 1.23694 D23 0.55112 0.00477 0.04322 -0.05655 -0.01450 0.53662 D24 2.70722 0.08164 0.01144 0.02782 0.04042 2.74764 D25 -1.59312 -0.01785 -0.00679 0.01532 0.01293 -1.58019 D26 2.52339 -0.15293 -0.01432 -0.21024 -0.22280 2.30059 D27 -1.63854 0.02297 0.07781 -0.22351 -0.14961 -1.78814 D28 0.37796 -0.06539 0.06577 -0.23794 -0.17322 0.20474 D29 -0.91066 -0.23360 -0.03472 -0.27479 -0.30562 -1.21627 D30 1.21060 -0.05770 0.05741 -0.28806 -0.23242 0.97818 D31 -3.05609 -0.14606 0.04537 -0.30249 -0.25604 2.97106 D32 3.09789 -0.02117 -0.08712 0.11552 0.02875 3.12664 D33 -1.10694 -0.06913 -0.10091 0.10066 0.00061 -1.10633 D34 1.03235 -0.01359 -0.07691 0.10109 0.02480 1.05715 D35 0.93128 -0.04784 -0.01827 0.01337 -0.00594 0.92535 D36 3.00964 -0.09580 -0.03205 -0.00149 -0.03408 2.97556 D37 -1.13426 -0.04026 -0.00806 -0.00106 -0.00989 -1.14414 D38 -1.11058 0.05756 0.02052 0.01005 0.03048 -1.08011 D39 0.96778 0.00959 0.00674 -0.00481 0.00233 0.97011 D40 3.10706 0.06514 0.03073 -0.00438 0.02653 3.13359 D41 -3.05690 0.08215 0.09520 -0.06179 0.03397 -3.02293 D42 -0.98426 0.05009 0.07978 -0.06207 0.01850 -0.96576 D43 1.12706 0.08416 0.11478 -0.08698 0.02758 1.15463 D44 1.13582 -0.04768 -0.03066 0.00742 -0.02380 1.11202 D45 -3.07472 -0.07974 -0.04607 0.00714 -0.03928 -3.11400 D46 -0.96341 -0.04567 -0.01108 -0.01777 -0.03020 -0.99361 D47 -0.87493 0.02353 -0.01374 0.01111 -0.00207 -0.87700 D48 1.19771 -0.00853 -0.02915 0.01083 -0.01755 1.18017 D49 -2.97416 0.02554 0.00584 -0.01409 -0.00846 -2.98263 Item Value Threshold Converged? Maximum Force 0.780120 0.000450 NO RMS Force 0.134091 0.000300 NO Maximum Displacement 1.113314 0.001800 NO RMS Displacement 0.293772 0.001200 NO Predicted change in Energy=-1.121247D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021747 -0.271986 -0.025186 2 6 0 -0.043505 -0.039324 1.483155 3 6 0 1.350762 0.005158 2.115444 4 7 0 1.529263 0.134452 3.492016 5 6 0 2.958011 0.311730 3.872738 6 6 0 3.348886 0.187139 5.336935 7 1 0 4.430271 0.331793 5.418299 8 1 0 2.861030 0.979493 5.931464 9 1 0 3.124586 -0.793404 5.759876 10 1 0 3.575595 -0.368962 3.259443 11 1 0 3.207877 1.328076 3.523789 12 6 0 0.500167 0.532458 4.485902 13 6 0 0.383466 -0.350790 5.753356 14 1 0 -0.483556 -0.031456 6.346810 15 1 0 0.218806 -1.391095 5.468328 16 1 0 1.281508 -0.301516 6.403250 17 1 0 0.695667 1.590318 4.738276 18 1 0 -0.523578 0.519719 4.022707 19 8 0 2.318819 -0.092901 1.374891 20 1 0 -0.580422 0.896854 1.668648 21 1 0 -0.620294 -0.823514 1.971038 22 1 0 -0.986708 -0.303627 -0.444208 23 1 0 0.580180 0.520054 -0.526284 24 1 0 0.521767 -1.212925 -0.252395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527574 0.000000 3 C 2.534835 1.531583 0.000000 4 N 3.848183 2.557209 1.394105 0.000000 5 C 4.914894 3.852589 2.401108 1.489194 0.000000 6 C 6.327163 5.139184 3.795210 2.591819 1.520585 7 H 7.030730 5.969736 4.527573 3.487887 2.134645 8 H 6.716354 5.409414 4.218086 2.904928 2.166487 9 H 6.585320 5.375480 4.131107 2.923896 2.193254 10 H 4.840252 4.044965 2.529542 2.120139 1.104935 11 H 5.030591 4.074979 2.680005 2.059974 1.103249 12 C 4.607161 3.104674 2.573058 1.485011 2.542772 13 C 5.790389 4.302782 3.781106 2.581080 3.256370 14 H 6.396524 4.883528 4.611997 3.496973 4.252434 15 H 5.609808 4.216361 3.804297 2.819646 3.598440 16 H 6.550776 5.102131 4.299317 2.954105 3.096809 17 H 5.158771 3.714555 3.133868 2.089879 2.739005 18 H 4.160483 2.644300 2.723155 2.155046 3.491019 19 O 2.696077 2.365410 1.222771 2.270970 2.609891 20 H 2.144264 1.095043 2.173528 2.890796 4.209619 21 H 2.168251 1.088885 2.143038 2.802083 4.208267 22 H 1.092502 2.161994 3.480077 4.692109 5.880093 23 H 1.090997 2.177093 2.799580 4.146828 5.004885 24 H 1.089500 2.170024 2.788838 4.105007 5.027582 6 7 8 9 10 6 C 0.000000 7 H 1.094047 0.000000 8 H 1.104216 1.773520 0.000000 9 H 1.091171 1.757144 1.800575 0.000000 10 H 2.162548 2.425321 3.077113 2.575990 0.000000 11 H 2.146886 2.464953 2.457379 3.083457 1.756426 12 C 2.993109 4.044175 2.804133 3.204450 3.431474 13 C 3.042448 4.117623 2.817747 2.776633 4.050879 14 H 3.969287 5.013959 3.518634 3.734133 5.111013 15 H 3.507918 4.550526 3.579879 2.980905 4.146319 16 H 2.376944 3.359452 2.087692 2.013162 3.892416 17 H 3.060535 3.999198 2.546685 3.553231 3.784139 18 H 4.102899 5.150108 3.912840 4.248665 4.263279 19 O 4.103322 4.581238 4.712365 4.513099 2.281936 20 H 5.422129 6.283807 5.479236 5.772540 4.626597 21 H 5.301421 6.223066 5.572739 5.327319 4.412719 22 H 7.242916 8.007272 7.556499 7.458773 5.876726 23 H 6.492604 7.084964 6.864101 6.907604 4.908625 24 H 6.418207 7.058280 6.965555 6.564912 4.729815 11 12 13 14 15 11 H 0.000000 12 C 2.981672 0.000000 13 C 3.970751 1.549253 0.000000 14 H 4.841948 2.179149 1.098130 0.000000 15 H 4.484381 2.178160 1.091141 1.764557 0.000000 16 H 3.828546 2.232091 1.109626 1.786497 1.786224 17 H 2.802669 1.104980 2.212636 2.570622 3.106315 18 H 3.850470 1.123728 2.139079 2.388901 2.508418 19 O 2.725319 3.657453 4.794065 5.707632 4.780334 20 H 4.240131 3.039306 4.378417 4.770361 4.506778 21 H 4.657818 3.068979 3.941691 4.448981 3.641054 22 H 6.000167 5.216879 6.347394 6.815069 6.131390 23 H 4.894976 5.012840 6.342788 6.976756 6.302259 24 H 5.285020 5.049582 6.068892 6.779089 5.731509 16 17 18 19 20 16 H 0.000000 17 H 2.587351 0.000000 18 H 3.098346 1.773352 0.000000 19 O 5.138476 4.096365 3.932615 0.000000 20 H 5.226790 3.395867 2.384755 3.077582 0.000000 21 H 4.851169 3.900762 2.454175 3.086677 1.747197 22 H 7.213356 5.768497 4.565712 3.778894 2.463815 23 H 7.013223 5.373490 4.680984 2.648216 2.511315 24 H 6.760583 5.726710 4.729831 2.670564 3.058822 21 22 23 24 21 H 0.000000 22 H 2.497591 0.000000 23 H 3.079438 1.772096 0.000000 24 H 2.529743 1.771753 1.755462 0.000000 Stoichiometry C7H15NO Framework group C1[X(C7H15NO)] Deg. of freedom 66 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 3.450291 0.229624 -0.118395 2 6 0 2.035701 0.774806 0.069210 3 6 0 0.981241 -0.333326 -0.007628 4 7 0 -0.383007 -0.055336 0.063627 5 6 0 -1.218584 -1.286498 0.124859 6 6 0 -2.721067 -1.165176 -0.075152 7 1 0 -3.158936 -2.165764 -0.011640 8 1 0 -3.165820 -0.555047 0.730597 9 1 0 -2.993520 -0.758061 -1.050180 10 1 0 -0.804576 -2.031484 -0.578330 11 1 0 -1.026248 -1.695381 1.131328 12 6 0 -1.006334 1.219125 0.502342 13 6 0 -2.116094 1.797552 -0.410917 14 1 0 -2.410239 2.791838 -0.049305 15 1 0 -1.736749 1.918593 -1.426808 16 1 0 -3.025340 1.162582 -0.447737 17 1 0 -1.365896 1.057252 1.534569 18 1 0 -0.234183 2.031981 0.578585 19 8 0 1.369142 -1.484021 -0.151168 20 1 0 1.985106 1.288109 1.035170 21 1 0 1.806422 1.524219 -0.686754 22 1 0 4.176796 1.043714 -0.063535 23 1 0 3.697608 -0.507297 0.647149 24 1 0 3.552559 -0.262380 -1.085082 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6510715 0.9565907 0.7386236 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 351 symmetry adapted cartesian basis functions of A symmetry. There are 333 symmetry adapted basis functions of A symmetry. 333 basis functions, 498 primitive gaussians, 351 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 480.4475138672 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 333 RedAO= T EigKep= 1.57D-05 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/199662/Gau-1694600.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999903 -0.008067 0.003669 -0.010756 Ang= -1.60 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999631 -0.022885 0.002207 0.014470 Ang= -3.11 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -405.885111179 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0050 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 0.000221292 -0.001591304 0.000227191 2 6 -0.000581983 0.003416519 0.005655936 3 6 -0.001661534 0.001382061 0.004341559 4 7 -0.001856740 -0.011152355 0.003675201 5 6 0.005615258 0.006908133 -0.014050115 6 6 -0.003675628 0.007051946 0.002748299 7 1 -0.001291267 0.001265053 -0.001646766 8 1 0.005614165 -0.007988496 -0.000158951 9 1 0.000086367 0.001255108 -0.000405298 10 1 -0.010055110 0.004832669 0.005110574 11 1 0.005760396 -0.003484681 0.002723307 12 6 -0.014875852 0.002480426 -0.011544058 13 6 0.009124098 0.004007269 0.002281441 14 1 0.002709476 0.000800034 -0.002878821 15 1 0.000847275 -0.000763563 -0.000217444 16 1 -0.015902035 -0.001273162 -0.008201651 17 1 -0.002323325 -0.005441063 0.004013243 18 1 0.021197115 0.000460730 0.000866118 19 8 0.003783989 0.000554358 0.001831937 20 1 0.001217200 0.000373228 0.003498777 21 1 -0.003393052 -0.002412543 0.001232779 22 1 -0.000278589 -0.000013722 0.000455932 23 1 -0.000343520 -0.000450024 0.001076997 24 1 0.000062004 -0.000216620 -0.000636188 ------------------------------------------------------------------- Cartesian Forces: Max 0.021197115 RMS 0.005558091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029593251 RMS 0.006397894 Search for a local minimum. Step number 6 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 4 DE= 3.05D-03 DEPred=-1.12D-01 R=-2.72D-02 Trust test=-2.72D-02 RLast= 7.97D-01 DXMaxT set to 7.14D-01 ITU= -1 0 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.65195. Iteration 1 RMS(Cart)= 0.13542689 RMS(Int)= 0.01176136 Iteration 2 RMS(Cart)= 0.01615570 RMS(Int)= 0.00022120 Iteration 3 RMS(Cart)= 0.00016078 RMS(Int)= 0.00020537 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00020537 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88670 -0.00078 -0.00266 0.00000 -0.00266 2.88404 R2 2.06453 0.00008 -0.00004 0.00000 -0.00004 2.06449 R3 2.06169 -0.00100 -0.00172 0.00000 -0.00172 2.05997 R4 2.05886 0.00035 0.00096 0.00000 0.00096 2.05982 R5 2.89427 -0.00191 -0.00037 0.00000 -0.00037 2.89390 R6 2.06933 0.00031 -0.00442 0.00000 -0.00442 2.06491 R7 2.05769 0.00409 0.01126 0.00000 0.01126 2.06895 R8 2.63448 -0.01743 -0.01304 0.00000 -0.01304 2.62144 R9 2.31070 0.00184 0.00157 0.00000 0.00157 2.31227 R10 2.81417 0.00169 -0.01674 0.00000 -0.01674 2.79743 R11 2.80626 -0.01096 -0.02746 0.00000 -0.02746 2.77881 R12 2.87349 0.00058 -0.00098 0.00000 -0.00098 2.87251 R13 2.08802 -0.01143 -0.03072 0.00000 -0.03072 2.05731 R14 2.08484 -0.00277 -0.01655 0.00000 -0.01655 2.06829 R15 2.06745 -0.00123 -0.00182 0.00000 -0.00182 2.06563 R16 2.08667 -0.00830 -0.01899 0.00000 -0.01899 2.06768 R17 2.06201 -0.00130 -0.00596 0.00000 -0.00596 2.05606 R18 2.92766 -0.00871 -0.03677 0.00000 -0.03677 2.89089 R19 2.08811 -0.00470 -0.02436 0.00000 -0.02436 2.06375 R20 2.12354 -0.01967 -0.07086 0.00000 -0.07086 2.05268 R21 2.07516 -0.00346 -0.00716 0.00000 -0.00716 2.06800 R22 2.06196 0.00066 -0.00706 0.00000 -0.00706 2.05489 R23 2.09689 -0.01773 -0.03957 0.00000 -0.03957 2.05732 A1 1.92165 -0.00074 -0.00072 0.00000 -0.00071 1.92093 A2 1.94423 -0.00104 -0.00337 0.00000 -0.00337 1.94086 A3 1.93592 0.00116 0.00292 0.00000 0.00292 1.93884 A4 1.89372 0.00071 0.00081 0.00000 0.00081 1.89454 A5 1.89509 -0.00008 0.00074 0.00000 0.00074 1.89583 A6 1.87160 0.00003 -0.00033 0.00000 -0.00033 1.87127 A7 1.95322 0.00207 0.00283 0.00000 0.00283 1.95606 A8 1.89485 0.00274 0.01616 0.00000 0.01614 1.91100 A9 1.93409 -0.00186 -0.01137 0.00000 -0.01138 1.92271 A10 1.93007 -0.00350 -0.01253 0.00000 -0.01252 1.91755 A11 1.89458 0.00078 0.00820 0.00000 0.00819 1.90278 A12 1.85467 -0.00041 -0.00384 0.00000 -0.00386 1.85080 A13 2.12574 -0.02244 -0.02837 0.00000 -0.02831 2.09743 A14 2.05822 0.01560 0.01778 0.00000 0.01784 2.07607 A15 2.09912 0.00684 0.01042 0.00000 0.01048 2.10960 A16 1.96744 0.00337 0.00414 0.00000 0.00409 1.97153 A17 2.21054 -0.02959 -0.08020 0.00000 -0.07980 2.13073 A18 2.05088 0.02567 0.08652 0.00000 0.08640 2.13727 A19 2.07492 0.00639 -0.00099 0.00000 -0.00056 2.07436 A20 1.89759 -0.00655 -0.04102 0.00000 -0.04084 1.85675 A21 1.81944 0.00401 0.05038 0.00000 0.05049 1.86994 A22 1.91805 0.00006 -0.01606 0.00000 -0.01569 1.90236 A23 1.89846 -0.00491 0.00804 0.00000 0.00840 1.90686 A24 1.83939 0.00063 0.00045 0.00000 0.00011 1.83950 A25 1.89110 -0.00368 -0.01380 0.00000 -0.01378 1.87732 A26 1.92419 0.00795 0.03776 0.00000 0.03774 1.96193 A27 1.97580 -0.00098 -0.00756 0.00000 -0.00753 1.96827 A28 1.87736 -0.00188 -0.00370 0.00000 -0.00374 1.87362 A29 1.86833 0.00149 0.00290 0.00000 0.00296 1.87129 A30 1.92337 -0.00323 -0.01682 0.00000 -0.01682 1.90654 A31 2.03414 0.00737 0.02609 0.00000 0.02618 2.06033 A32 1.86172 0.00291 0.03940 0.00000 0.03932 1.90105 A33 1.93095 -0.00968 -0.05478 0.00000 -0.05498 1.87597 A34 1.95226 -0.00383 -0.02788 0.00000 -0.02748 1.92477 A35 1.83603 0.00101 0.00071 0.00000 0.00065 1.83668 A36 1.84022 0.00133 0.01267 0.00000 0.01245 1.85268 A37 1.91326 -0.00369 -0.02083 0.00000 -0.02085 1.89241 A38 1.91900 0.00000 0.01433 0.00000 0.01437 1.93337 A39 1.97455 0.00396 0.01070 0.00000 0.01076 1.98531 A40 1.87473 0.00156 0.00278 0.00000 0.00273 1.87746 A41 1.88553 -0.00067 -0.00821 0.00000 -0.00822 1.87731 A42 1.89385 -0.00123 0.00031 0.00000 0.00042 1.89427 D1 3.13647 0.00092 0.00355 0.00000 0.00356 3.14003 D2 -1.01154 -0.00027 0.00082 0.00000 0.00081 -1.01073 D3 1.01907 -0.00020 -0.00087 0.00000 -0.00086 1.01821 D4 -1.04498 0.00063 0.00190 0.00000 0.00191 -1.04307 D5 1.09020 -0.00055 -0.00082 0.00000 -0.00084 1.08936 D6 3.12081 -0.00048 -0.00252 0.00000 -0.00251 3.11829 D7 1.03843 0.00075 0.00120 0.00000 0.00121 1.03963 D8 -3.10958 -0.00043 -0.00153 0.00000 -0.00154 -3.11112 D9 -1.07897 -0.00036 -0.00322 0.00000 -0.00322 -1.08219 D10 -3.07973 0.00111 -0.06239 0.00000 -0.06237 3.14109 D11 0.04674 0.00103 -0.03364 0.00000 -0.03364 0.01310 D12 1.08852 -0.00135 -0.07612 0.00000 -0.07611 1.01241 D13 -2.06820 -0.00142 -0.04737 0.00000 -0.04739 -2.11558 D14 -0.93967 0.00066 -0.06920 0.00000 -0.06920 -1.00887 D15 2.18679 0.00058 -0.04046 0.00000 -0.04047 2.14632 D16 -3.02743 -0.00256 -0.02422 0.00000 -0.02464 -3.05207 D17 -0.24603 0.00197 0.02882 0.00000 0.02927 -0.21677 D18 0.12963 -0.00255 -0.05353 0.00000 -0.05398 0.07566 D19 2.91103 0.00198 -0.00049 0.00000 -0.00007 2.91096 D20 -2.92943 -0.00306 0.05813 0.00000 0.05755 -2.87188 D21 -0.71841 -0.00380 -0.00024 0.00000 -0.00106 -0.71947 D22 1.23694 -0.00390 0.00473 0.00000 0.00445 1.24139 D23 0.53662 0.00480 0.04015 0.00000 0.04069 0.57731 D24 2.74764 0.00406 -0.01822 0.00000 -0.01792 2.72972 D25 -1.58019 0.00396 -0.01325 0.00000 -0.01241 -1.59260 D26 2.30059 -0.00554 0.13508 0.00000 0.13507 2.43567 D27 -1.78814 -0.00286 0.15280 0.00000 0.15222 -1.63592 D28 0.20474 -0.00452 0.15964 0.00000 0.15949 0.36423 D29 -1.21627 -0.00551 0.17459 0.00000 0.17507 -1.04120 D30 0.97818 -0.00283 0.19230 0.00000 0.19221 1.17039 D31 2.97106 -0.00449 0.19915 0.00000 0.19949 -3.11264 D32 3.12664 -0.00332 -0.08062 0.00000 -0.08067 3.04597 D33 -1.10633 -0.00325 -0.07206 0.00000 -0.07208 -1.17841 D34 1.05715 -0.00212 -0.07079 0.00000 -0.07080 0.98635 D35 0.92535 0.00051 -0.00911 0.00000 -0.00910 0.91625 D36 2.97556 0.00057 -0.00055 0.00000 -0.00051 2.97505 D37 -1.14414 0.00171 0.00072 0.00000 0.00077 -1.14337 D38 -1.08011 0.00246 -0.00530 0.00000 -0.00533 -1.08543 D39 0.97011 0.00252 0.00326 0.00000 0.00327 0.97338 D40 3.13359 0.00365 0.00453 0.00000 0.00454 3.13813 D41 -3.02293 0.00472 0.04546 0.00000 0.04552 -2.97740 D42 -0.96576 0.00441 0.04460 0.00000 0.04472 -0.92104 D43 1.15463 0.00554 0.06354 0.00000 0.06358 1.21822 D44 1.11202 -0.00193 -0.00626 0.00000 -0.00637 1.10565 D45 -3.11400 -0.00224 -0.00711 0.00000 -0.00717 -3.12117 D46 -0.99361 -0.00111 0.01182 0.00000 0.01169 -0.98191 D47 -0.87700 -0.00224 -0.00841 0.00000 -0.00839 -0.88539 D48 1.18017 -0.00255 -0.00927 0.00000 -0.00920 1.17097 D49 -2.98263 -0.00142 0.00967 0.00000 0.00967 -2.97296 Item Value Threshold Converged? Maximum Force 0.029593 0.000450 NO RMS Force 0.006398 0.000300 NO Maximum Displacement 0.671737 0.001800 NO RMS Displacement 0.140711 0.001200 NO Predicted change in Energy=-9.782758D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001379 -0.213603 0.015309 2 6 0 -0.022350 -0.068325 1.534402 3 6 0 1.388662 0.003754 2.125162 4 7 0 1.565220 0.137468 3.494574 5 6 0 2.983887 0.312256 3.879569 6 6 0 3.378466 0.117270 5.334522 7 1 0 4.467413 0.191580 5.393760 8 1 0 2.962637 0.891101 5.986809 9 1 0 3.101150 -0.862254 5.718463 10 1 0 3.556942 -0.376871 3.261558 11 1 0 3.285257 1.313089 3.554881 12 6 0 0.454949 0.481411 4.395306 13 6 0 0.374819 -0.235197 5.744501 14 1 0 -0.585831 0.007978 6.208828 15 1 0 0.411263 -1.313772 5.611107 16 1 0 1.159274 0.053952 6.441822 17 1 0 0.438572 1.563749 4.539983 18 1 0 -0.469942 0.230928 3.883708 19 8 0 2.350139 -0.043947 1.369854 20 1 0 -0.585390 0.827517 1.807261 21 1 0 -0.555971 -0.910544 1.986725 22 1 0 -1.022249 -0.263379 -0.370517 23 1 0 0.506140 0.629082 -0.454370 24 1 0 0.528667 -1.117498 -0.284927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526168 0.000000 3 C 2.535930 1.531388 0.000000 4 N 3.831810 2.530811 1.387206 0.000000 5 C 4.911298 3.831725 2.391205 1.480334 0.000000 6 C 6.310852 5.103029 3.777856 2.583346 1.520066 7 H 7.004427 5.926227 4.494186 3.468797 2.123248 8 H 6.757556 5.445601 4.263460 2.954991 2.185400 9 H 6.524753 5.281377 4.073622 2.881702 2.185122 10 H 4.819381 3.986176 2.477439 2.070216 1.088681 11 H 5.065701 4.114718 2.712107 2.084286 1.094492 12 C 4.458212 2.952084 2.500706 1.470482 2.586528 13 C 5.741570 4.232083 3.766244 2.572569 3.253447 14 H 6.224978 4.708884 4.535964 3.465684 4.273280 15 H 5.717831 4.284703 3.852661 2.813792 3.501512 16 H 6.535959 5.049154 4.323042 2.976246 3.156117 17 H 4.881107 3.451033 3.027807 2.096782 2.912218 18 H 3.921947 2.410214 2.568755 2.074138 3.454790 19 O 2.719046 2.378313 1.223603 2.272321 2.612889 20 H 2.153158 1.092702 2.162528 2.819276 4.159290 21 H 2.163280 1.094842 2.153300 2.805599 4.196271 22 H 1.092481 2.160222 3.480268 4.668469 5.868877 23 H 1.090089 2.172761 2.797117 4.117947 5.002263 24 H 1.090008 2.171253 2.793801 4.115095 5.041361 6 7 8 9 10 6 C 0.000000 7 H 1.093086 0.000000 8 H 1.094169 1.762211 0.000000 9 H 1.088018 1.755754 1.779172 0.000000 10 H 2.138507 2.387128 3.063975 2.545531 0.000000 11 H 2.146111 2.456980 2.489263 3.073614 1.736610 12 C 3.092195 4.144969 2.998203 3.249394 3.412388 13 C 3.051920 4.129708 2.832678 2.797635 4.038686 14 H 4.061035 5.121847 3.663445 3.819895 5.098733 15 H 3.305855 4.331937 3.392953 2.729632 4.036516 16 H 2.480914 3.472918 2.039601 2.265737 4.006057 17 H 3.371435 4.340892 2.986079 3.789939 3.889037 18 H 4.114368 5.163262 4.079395 4.161019 4.119743 19 O 4.099029 4.553036 4.750341 4.488212 2.268425 20 H 5.353333 6.228820 5.482805 5.634128 4.552410 21 H 5.267251 6.169031 5.623806 5.225202 4.338900 22 H 7.215168 7.973096 7.591293 7.378126 5.845839 23 H 6.482552 7.076984 6.898681 6.860177 4.911970 24 H 6.420608 7.033838 7.020922 6.536322 4.721920 11 12 13 14 15 11 H 0.000000 12 C 3.067351 0.000000 13 C 3.957560 1.529796 0.000000 14 H 4.871557 2.143880 1.094341 0.000000 15 H 4.403215 2.168585 1.087403 1.760253 0.000000 16 H 3.799955 2.206132 1.088685 1.761191 1.766431 17 H 3.022726 1.092088 2.165904 2.500974 3.070534 18 H 3.921826 1.086232 2.096055 2.338657 2.479219 19 O 2.736848 3.608477 4.803749 5.660237 4.833210 20 H 4.274559 2.810707 4.189656 4.477212 4.477463 21 H 4.707301 2.959858 3.929802 4.320963 3.772834 22 H 6.037268 5.044789 6.272642 6.599384 6.240040 23 H 4.925997 4.852194 6.260210 6.780588 6.369748 24 H 5.315135 4.946365 6.095582 6.684134 5.900468 16 17 18 19 20 16 H 0.000000 17 H 2.532961 0.000000 18 H 3.038028 1.741409 0.000000 19 O 5.210816 4.035901 3.787859 0.000000 20 H 5.012126 3.009701 2.163533 3.093235 0.000000 21 H 4.870339 3.691932 2.215605 3.094672 1.747549 22 H 7.160147 5.439246 4.318311 3.801321 2.474594 23 H 6.950886 5.081508 4.464323 2.679756 2.519085 24 H 6.857048 5.520593 4.493661 2.684878 3.066179 21 22 23 24 21 H 0.000000 22 H 2.488539 0.000000 23 H 3.075300 1.771861 0.000000 24 H 2.525801 1.772621 1.754924 0.000000 Stoichiometry C7H15NO Framework group C1[X(C7H15NO)] Deg. of freedom 66 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 3.422195 0.226575 -0.097253 2 6 0 1.994923 0.757802 0.002153 3 6 0 0.958513 -0.369378 -0.019474 4 7 0 -0.394452 -0.074219 0.062438 5 6 0 -1.244928 -1.282749 0.149244 6 6 0 -2.736637 -1.150183 -0.111200 7 1 0 -3.164592 -2.155911 -0.097044 8 1 0 -3.245217 -0.568229 0.663320 9 1 0 -2.957397 -0.719942 -1.085849 10 1 0 -0.825791 -2.004097 -0.550190 11 1 0 -1.088998 -1.716256 1.142053 12 6 0 -0.881078 1.261800 0.437357 13 6 0 -2.088074 1.825049 -0.315097 14 1 0 -2.210524 2.875914 -0.035328 15 1 0 -1.924276 1.788318 -1.389465 16 1 0 -3.022649 1.314097 -0.089862 17 1 0 -1.062451 1.283374 1.514062 18 1 0 -0.075291 1.966383 0.252508 19 8 0 1.344922 -1.527890 -0.095236 20 1 0 1.887010 1.343978 0.917987 21 1 0 1.790239 1.446634 -0.823858 22 1 0 4.132844 1.056161 -0.080516 23 1 0 3.652006 -0.443667 0.731152 24 1 0 3.567386 -0.337609 -1.018520 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6230483 0.9792000 0.7443869 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 351 symmetry adapted cartesian basis functions of A symmetry. There are 333 symmetry adapted basis functions of A symmetry. 333 basis functions, 498 primitive gaussians, 351 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 482.6059979913 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 333 RedAO= T EigKep= 1.62D-05 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/199662/Gau-1694600.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999986 -0.002412 0.001157 -0.004517 Ang= -0.60 deg. B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999960 0.005825 -0.002571 0.006263 Ang= 1.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -405.889578528 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0045 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 0.000141175 -0.000916266 -0.000010998 2 6 -0.000484528 -0.001392144 0.002992747 3 6 -0.000679616 0.003305473 0.001832154 4 7 -0.000578591 -0.010193866 -0.001502795 5 6 0.000048847 0.003883847 -0.003676480 6 6 -0.000528061 0.003468666 0.001329703 7 1 -0.000391651 0.000819612 -0.000375079 8 1 0.001925770 -0.002279918 -0.000175778 9 1 -0.000840496 -0.001310476 0.000582880 10 1 -0.001494666 0.000148087 -0.000287670 11 1 0.002775587 0.001578497 0.000660003 12 6 -0.000677626 -0.000158356 -0.003840978 13 6 0.000896632 0.001317632 0.001847996 14 1 0.000560788 0.000299754 -0.000874272 15 1 0.000702615 -0.003240540 -0.000247952 16 1 -0.003084179 -0.000879378 -0.000963572 17 1 0.000134560 0.003944440 0.003211672 18 1 0.000855374 0.001739560 -0.003400351 19 8 0.001575009 -0.001209133 0.001154967 20 1 0.000030855 0.001113553 0.001173201 21 1 -0.000668144 -0.000019889 0.000296876 22 1 -0.000112688 -0.000061396 0.000171794 23 1 0.000003814 -0.000028331 0.000292149 24 1 -0.000110780 0.000070573 -0.000190217 ------------------------------------------------------------------- Cartesian Forces: Max 0.010193866 RMS 0.002027649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009742522 RMS 0.002143520 Search for a local minimum. Step number 7 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 4 7 ITU= 0 -1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00032 0.00383 0.00426 0.00433 0.00545 Eigenvalues --- 0.00669 0.00955 0.01881 0.02194 0.03403 Eigenvalues --- 0.03905 0.04100 0.05199 0.05245 0.05338 Eigenvalues --- 0.05391 0.05546 0.05580 0.05635 0.05808 Eigenvalues --- 0.05957 0.09274 0.10138 0.10340 0.12741 Eigenvalues --- 0.13176 0.13625 0.15664 0.15863 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16038 Eigenvalues --- 0.16193 0.21826 0.21978 0.22619 0.24077 Eigenvalues --- 0.24587 0.25231 0.29541 0.29660 0.29876 Eigenvalues --- 0.29948 0.32030 0.32781 0.33091 0.33622 Eigenvalues --- 0.33841 0.33949 0.34063 0.34174 0.34357 Eigenvalues --- 0.34446 0.34481 0.34521 0.34545 0.34752 Eigenvalues --- 0.34830 0.34838 0.40562 0.53600 0.92887 Eigenvalues --- 3.55127 RFO step: Lambda=-5.59911240D-03 EMin= 3.17011756D-04 Quartic linear search produced a step of -0.00664. Iteration 1 RMS(Cart)= 0.14289521 RMS(Int)= 0.02101170 Iteration 2 RMS(Cart)= 0.05769694 RMS(Int)= 0.00145169 Iteration 3 RMS(Cart)= 0.00204786 RMS(Int)= 0.00066260 Iteration 4 RMS(Cart)= 0.00000368 RMS(Int)= 0.00066260 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88404 -0.00017 -0.00001 0.00053 0.00052 2.88456 R2 2.06449 0.00005 -0.00000 0.00014 0.00013 2.06462 R3 2.05997 -0.00015 -0.00001 -0.00017 -0.00017 2.05979 R4 2.05982 -0.00006 0.00000 -0.00050 -0.00050 2.05932 R5 2.89390 -0.00066 -0.00000 0.00298 0.00298 2.89689 R6 2.06491 0.00119 -0.00002 0.00144 0.00142 2.06633 R7 2.06895 0.00046 0.00004 0.00139 0.00143 2.07038 R8 2.62144 -0.00766 -0.00005 -0.00560 -0.00565 2.61579 R9 2.31227 0.00057 0.00001 -0.00141 -0.00141 2.31087 R10 2.79743 0.00167 -0.00006 -0.01617 -0.01623 2.78120 R11 2.77881 -0.00145 -0.00010 -0.02136 -0.02146 2.75735 R12 2.87251 0.00126 -0.00000 0.01019 0.01018 2.88269 R13 2.05731 -0.00072 -0.00011 0.00040 0.00029 2.05760 R14 2.06829 0.00201 -0.00006 0.00983 0.00977 2.07806 R15 2.06563 -0.00035 -0.00001 -0.00125 -0.00125 2.06438 R16 2.06768 -0.00245 -0.00007 -0.00093 -0.00100 2.06668 R17 2.05606 0.00160 -0.00002 0.00620 0.00618 2.06223 R18 2.89089 0.00101 -0.00013 0.01257 0.01244 2.90334 R19 2.06375 0.00433 -0.00009 0.01722 0.01713 2.08088 R20 2.05268 0.00047 -0.00025 0.00574 0.00549 2.05817 R21 2.06800 -0.00080 -0.00003 -0.00059 -0.00062 2.06739 R22 2.05489 0.00327 -0.00003 0.01165 0.01163 2.06652 R23 2.05732 -0.00307 -0.00014 0.00311 0.00297 2.06028 A1 1.92093 -0.00028 -0.00000 -0.00287 -0.00288 1.91806 A2 1.94086 -0.00037 -0.00001 -0.00240 -0.00242 1.93845 A3 1.93884 0.00043 0.00001 0.00356 0.00357 1.94240 A4 1.89454 0.00027 0.00000 0.00073 0.00073 1.89526 A5 1.89583 -0.00005 0.00000 0.00031 0.00031 1.89614 A6 1.87127 0.00002 -0.00000 0.00078 0.00079 1.87205 A7 1.95606 0.00083 0.00001 0.00131 0.00132 1.95738 A8 1.91100 0.00085 0.00006 0.00482 0.00488 1.91588 A9 1.92271 -0.00057 -0.00004 -0.00619 -0.00623 1.91648 A10 1.91755 -0.00123 -0.00004 -0.00346 -0.00351 1.91405 A11 1.90278 0.00015 0.00003 0.00162 0.00164 1.90442 A12 1.85080 -0.00010 -0.00001 0.00188 0.00187 1.85268 A13 2.09743 -0.00891 -0.00010 -0.01637 -0.01727 2.08016 A14 2.07607 0.00651 0.00006 0.01326 0.01252 2.08859 A15 2.10960 0.00241 0.00004 0.00399 0.00324 2.11284 A16 1.97153 0.00276 0.00002 0.04646 0.04434 2.01587 A17 2.13073 -0.00974 -0.00029 0.01855 0.01647 2.14720 A18 2.13727 0.00677 0.00031 -0.09215 -0.09230 2.04497 A19 2.07436 0.00088 -0.00001 -0.06633 -0.06659 2.00778 A20 1.85675 -0.00178 -0.00015 -0.00674 -0.00813 1.84862 A21 1.86994 0.00206 0.00018 0.05772 0.05842 1.92836 A22 1.90236 0.00068 -0.00006 0.00533 0.00396 1.90631 A23 1.90686 -0.00200 0.00003 0.01552 0.01646 1.92332 A24 1.83950 0.00010 0.00000 0.00105 0.00091 1.84041 A25 1.87732 -0.00107 -0.00005 0.00431 0.00423 1.88155 A26 1.96193 0.00252 0.00013 0.01571 0.01583 1.97777 A27 1.96827 -0.00046 -0.00003 -0.01212 -0.01212 1.95615 A28 1.87362 -0.00087 -0.00001 -0.00423 -0.00432 1.86930 A29 1.87129 0.00072 0.00001 0.00588 0.00591 1.87720 A30 1.90654 -0.00094 -0.00006 -0.00931 -0.00933 1.89722 A31 2.06033 0.00110 0.00009 -0.05435 -0.05471 2.00561 A32 1.90105 0.00152 0.00014 0.04985 0.05068 1.95172 A33 1.87597 -0.00309 -0.00019 -0.03007 -0.03128 1.84468 A34 1.92477 -0.00099 -0.00010 0.02788 0.02824 1.95301 A35 1.83668 0.00119 0.00000 0.00626 0.00441 1.84109 A36 1.85268 0.00006 0.00005 0.00093 0.00121 1.85389 A37 1.89241 -0.00142 -0.00007 0.00177 0.00169 1.89410 A38 1.93337 0.00013 0.00005 -0.00884 -0.00878 1.92460 A39 1.98531 0.00164 0.00004 0.00789 0.00793 1.99324 A40 1.87746 0.00055 0.00001 0.00315 0.00316 1.88062 A41 1.87731 -0.00035 -0.00003 -0.00415 -0.00419 1.87312 A42 1.89427 -0.00061 0.00000 0.00015 0.00017 1.89444 D1 3.14003 0.00029 0.00001 0.00054 0.00055 3.14058 D2 -1.01073 -0.00012 0.00000 0.00041 0.00041 -1.01032 D3 1.01821 -0.00006 -0.00000 0.00193 0.00192 1.02013 D4 -1.04307 0.00021 0.00001 -0.00201 -0.00200 -1.04507 D5 1.08936 -0.00020 -0.00000 -0.00214 -0.00214 1.08722 D6 3.11829 -0.00015 -0.00001 -0.00062 -0.00063 3.11766 D7 1.03963 0.00027 0.00000 -0.00026 -0.00025 1.03938 D8 -3.11112 -0.00014 -0.00001 -0.00039 -0.00039 -3.11151 D9 -1.08219 -0.00009 -0.00001 0.00113 0.00112 -1.08107 D10 3.14109 0.00120 -0.00022 0.03468 0.03453 -3.10757 D11 0.01310 -0.00003 -0.00012 -0.03875 -0.03894 -0.02584 D12 1.01241 0.00042 -0.00027 0.03008 0.02988 1.04229 D13 -2.11558 -0.00081 -0.00017 -0.04335 -0.04358 -2.15917 D14 -1.00887 0.00113 -0.00025 0.02884 0.02866 -0.98021 D15 2.14632 -0.00009 -0.00014 -0.04460 -0.04481 2.10152 D16 -3.05207 -0.00079 -0.00008 0.01743 0.01954 -3.03253 D17 -0.21677 -0.00007 0.00010 -0.09144 -0.09330 -0.31006 D18 0.07566 0.00049 -0.00019 0.09236 0.09413 0.16979 D19 2.91096 0.00121 -0.00000 -0.01650 -0.01871 2.89225 D20 -2.87188 -0.00117 0.00021 0.06550 0.06548 -2.80639 D21 -0.71947 -0.00115 0.00000 0.01956 0.02036 -0.69912 D22 1.24139 -0.00092 0.00002 0.04336 0.04425 1.28564 D23 0.57731 0.00141 0.00014 0.15255 0.15150 0.72881 D24 2.72972 0.00144 -0.00007 0.10660 0.10637 2.83609 D25 -1.59260 0.00167 -0.00005 0.13041 0.13027 -1.46233 D26 2.43567 -0.00293 0.00048 -0.25328 -0.25315 2.18252 D27 -1.63592 -0.00201 0.00055 -0.21316 -0.21366 -1.84959 D28 0.36423 -0.00279 0.00057 -0.20266 -0.20400 0.16024 D29 -1.04120 -0.00323 0.00062 -0.34595 -0.34348 -1.38468 D30 1.17039 -0.00231 0.00068 -0.30583 -0.30399 0.86640 D31 -3.11264 -0.00309 0.00070 -0.29532 -0.29432 2.87622 D32 3.04597 -0.00090 -0.00029 -0.06816 -0.06830 2.97767 D33 -1.17841 -0.00118 -0.00026 -0.06154 -0.06159 -1.24000 D34 0.98635 -0.00083 -0.00025 -0.07112 -0.07121 0.91514 D35 0.91625 0.00028 -0.00003 -0.01376 -0.01398 0.90227 D36 2.97505 -0.00000 -0.00000 -0.00714 -0.00727 2.96779 D37 -1.14337 0.00035 0.00000 -0.01672 -0.01689 -1.16026 D38 -1.08543 0.00087 -0.00002 -0.02628 -0.02633 -1.11176 D39 0.97338 0.00058 0.00001 -0.01965 -0.01962 0.95376 D40 3.13813 0.00094 0.00002 -0.02924 -0.02924 3.10890 D41 -2.97740 0.00171 0.00016 0.09900 0.09899 -2.87842 D42 -0.92104 0.00160 0.00016 0.09880 0.09879 -0.82225 D43 1.21822 0.00210 0.00022 0.09802 0.09806 1.31628 D44 1.10565 -0.00045 -0.00002 0.04858 0.04868 1.15433 D45 -3.12117 -0.00056 -0.00002 0.04839 0.04848 -3.07269 D46 -0.98191 -0.00007 0.00004 0.04760 0.04775 -0.93416 D47 -0.88539 -0.00069 -0.00003 0.03129 0.03132 -0.85407 D48 1.17097 -0.00080 -0.00003 0.03110 0.03112 1.20209 D49 -2.97296 -0.00030 0.00003 0.03031 0.03039 -2.94256 Item Value Threshold Converged? Maximum Force 0.009743 0.000450 NO RMS Force 0.002144 0.000300 NO Maximum Displacement 0.706086 0.001800 NO RMS Displacement 0.166424 0.001200 NO Predicted change in Energy=-4.508740D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.061305 -0.309719 0.084663 2 6 0 -0.017693 -0.093203 1.595043 3 6 0 1.417583 0.020164 2.121461 4 7 0 1.627572 0.178003 3.480521 5 6 0 3.022364 0.421628 3.882071 6 6 0 3.329742 0.142462 5.349925 7 1 0 4.413021 0.195989 5.480407 8 1 0 2.887130 0.874166 6.031654 9 1 0 3.010614 -0.856101 5.653137 10 1 0 3.631082 -0.230687 3.257964 11 1 0 3.325475 1.445360 3.618724 12 6 0 0.583225 0.614953 4.401097 13 6 0 0.334946 -0.324503 5.591156 14 1 0 -0.620298 -0.056470 6.052171 15 1 0 0.260344 -1.359925 5.247349 16 1 0 1.097005 -0.271508 6.369046 17 1 0 0.732296 1.656928 4.724527 18 1 0 -0.340814 0.604573 3.824673 19 8 0 2.357072 -0.092934 1.346897 20 1 0 -0.577609 0.809131 1.855676 21 1 0 -0.521935 -0.922302 2.103636 22 1 0 -1.098458 -0.386202 -0.250200 23 1 0 0.414326 0.516683 -0.443473 24 1 0 0.464661 -1.220742 -0.199837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526443 0.000000 3 C 2.538597 1.532966 0.000000 4 N 3.823876 2.517037 1.384216 0.000000 5 C 4.946128 3.838944 2.415832 1.471747 0.000000 6 C 6.279064 5.035871 3.754237 2.528501 1.525454 7 H 7.027758 5.900078 4.504008 3.429081 2.130615 8 H 6.742518 5.390485 4.263626 2.929063 2.200861 9 H 6.383033 5.120623 3.972194 2.775326 2.183896 10 H 4.869271 4.012203 2.500829 2.056846 1.088836 11 H 5.200016 4.199909 2.813012 2.123245 1.099662 12 C 4.461170 2.955762 2.499334 1.459125 2.501232 13 C 5.520752 4.018305 3.650984 2.525505 3.271070 14 H 5.998980 4.497830 4.428241 3.423636 4.266954 15 H 5.278230 3.875723 3.607634 2.712234 3.559026 16 H 6.390353 4.905655 4.269640 2.971050 3.220635 17 H 5.101553 3.663211 3.150329 2.129856 2.734978 18 H 3.860276 2.358506 2.516828 2.043268 3.368638 19 O 2.736563 2.387695 1.222858 2.271107 2.671047 20 H 2.157518 1.093454 2.161920 2.810918 4.149245 21 H 2.159558 1.095597 2.156453 2.779724 4.187008 22 H 1.092552 2.158431 3.481432 4.654873 5.891471 23 H 1.089996 2.171209 2.798560 4.121213 5.051854 24 H 1.089744 2.173845 2.799344 4.105348 5.089321 6 7 8 9 10 6 C 0.000000 7 H 1.092422 0.000000 8 H 1.093641 1.758449 0.000000 9 H 1.091287 1.761668 1.775485 0.000000 10 H 2.146241 2.394313 3.076935 2.552054 0.000000 11 H 2.166707 2.491897 2.518063 3.087830 1.741459 12 C 2.943956 4.000973 2.834411 3.102228 3.363228 13 C 3.040567 4.112648 2.853855 2.728669 4.039444 14 H 4.016907 5.071978 3.628851 3.739273 5.090401 15 H 3.418902 4.440711 3.536425 2.825330 4.073661 16 H 2.488994 3.464707 2.151964 2.125129 4.012736 17 H 3.071067 4.031555 2.639054 3.516868 3.757241 18 H 4.001614 5.050479 3.919575 4.087654 4.098143 19 O 4.126225 4.625614 4.812815 4.421904 2.300924 20 H 5.284090 6.198468 5.426549 5.483525 4.556392 21 H 5.148546 6.083334 5.502577 5.008217 4.365588 22 H 7.158900 7.972152 7.545538 7.207958 5.890666 23 H 6.496396 7.154353 6.940449 6.767119 4.960516 24 H 6.392720 7.061292 7.006317 6.393132 4.791953 11 12 13 14 15 11 H 0.000000 12 C 2.970121 0.000000 13 C 3.995769 1.536379 0.000000 14 H 4.873016 2.150656 1.094015 0.000000 15 H 4.462855 2.172680 1.093557 1.766992 0.000000 16 H 3.934207 2.218695 1.090254 1.759483 1.772811 17 H 2.827036 1.101155 2.198864 2.554973 3.097981 18 H 3.767095 1.089137 2.107201 2.340264 2.498929 19 O 2.909527 3.602191 4.707054 5.568273 4.605981 20 H 4.329802 2.804355 4.008951 4.285050 4.112227 21 H 4.764859 2.977056 3.640660 4.043547 3.269007 22 H 6.155841 5.046279 6.014973 6.329079 5.746088 23 H 5.083176 4.848510 6.093492 6.602450 5.994232 24 H 5.465689 4.955040 5.861371 6.451377 5.452793 16 17 18 19 20 16 H 0.000000 17 H 2.560531 0.000000 18 H 3.051012 1.751786 0.000000 19 O 5.180892 4.136460 3.728871 0.000000 20 H 4.933824 3.265719 1.993706 3.112062 0.000000 21 H 4.608495 3.885177 2.307839 3.090176 1.749984 22 H 6.974786 5.681017 4.261485 3.818039 2.476857 23 H 6.891858 5.301839 4.335324 2.711332 2.521021 24 H 6.667168 5.709814 4.491909 2.691757 3.071130 21 22 23 24 21 H 0.000000 22 H 2.482001 0.000000 23 H 3.071649 1.772306 0.000000 24 H 2.523574 1.772663 1.755146 0.000000 Stoichiometry C7H15NO Framework group C1[X(C7H15NO)] Deg. of freedom 66 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 3.392261 0.237988 -0.116407 2 6 0 1.956847 0.735673 0.031662 3 6 0 0.941244 -0.412238 0.002752 4 7 0 -0.409426 -0.120710 0.084945 5 6 0 -1.303370 -1.284724 0.194375 6 6 0 -2.759916 -1.016748 -0.171238 7 1 0 -3.276070 -1.978605 -0.213671 8 1 0 -3.285095 -0.402132 0.565298 9 1 0 -2.857085 -0.547500 -1.151683 10 1 0 -0.897277 -2.037516 -0.479388 11 1 0 -1.239244 -1.726099 1.199528 12 6 0 -0.918942 1.158381 0.568024 13 6 0 -1.870534 1.882061 -0.396975 14 1 0 -1.973076 2.921042 -0.070061 15 1 0 -1.451716 1.890158 -1.407120 16 1 0 -2.872743 1.455059 -0.440565 17 1 0 -1.346152 1.073265 1.579354 18 1 0 -0.048579 1.806770 0.659012 19 8 0 1.330261 -1.560739 -0.155333 20 1 0 1.853724 1.294835 0.965656 21 1 0 1.723701 1.441339 -0.773330 22 1 0 4.083427 1.083781 -0.092028 23 1 0 3.654097 -0.448072 0.689108 24 1 0 3.530441 -0.297815 -1.055217 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6128125 0.9990716 0.7640407 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 351 symmetry adapted cartesian basis functions of A symmetry. There are 333 symmetry adapted basis functions of A symmetry. 333 basis functions, 498 primitive gaussians, 351 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.6516295329 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 333 RedAO= T EigKep= 1.77D-05 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199662/Gau-1694600.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999852 -0.011102 0.006245 0.011591 Ang= -1.97 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -405.892446727 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0045 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 -0.000148947 0.000267502 0.000219151 2 6 0.000497649 -0.000261750 0.001160780 3 6 -0.000000889 -0.005064324 0.001064464 4 7 0.005345203 0.008930307 0.001349231 5 6 0.003656650 -0.005141910 -0.003187711 6 6 0.004459161 0.001807176 -0.000029979 7 1 0.000209402 0.000601741 0.000414408 8 1 0.000466120 -0.001180216 -0.001333373 9 1 0.001437519 0.000602857 -0.001039609 10 1 0.000404365 0.000573523 0.000182716 11 1 -0.002513436 -0.000130022 0.001397416 12 6 -0.012664581 -0.007220452 -0.005505669 13 6 -0.002914837 0.002152935 0.003097358 14 1 0.000017215 -0.000354590 0.000245535 15 1 0.000470511 0.001173052 0.000140133 16 1 -0.002900349 -0.000339578 -0.002475230 17 1 0.003359971 -0.003631963 0.000127930 18 1 0.000090691 0.004159012 0.002523053 19 8 0.000601184 0.001897211 0.001152714 20 1 -0.000282915 0.000420817 -0.000506014 21 1 0.000290883 0.000820014 0.001064860 22 1 0.000085269 -0.000010372 -0.000103978 23 1 -0.000014458 -0.000007096 -0.000143292 24 1 0.000048621 -0.000063874 0.000185107 ------------------------------------------------------------------- Cartesian Forces: Max 0.012664581 RMS 0.002804023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017986181 RMS 0.003330076 Search for a local minimum. Step number 8 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -2.87D-03 DEPred=-4.51D-03 R= 6.36D-01 TightC=F SS= 1.41D+00 RLast= 7.86D-01 DXNew= 1.2000D+00 2.3569D+00 Trust test= 6.36D-01 RLast= 7.86D-01 DXMaxT set to 1.20D+00 ITU= 1 0 -1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00093 0.00380 0.00421 0.00433 0.00489 Eigenvalues --- 0.00692 0.01202 0.01913 0.02421 0.03717 Eigenvalues --- 0.04088 0.04648 0.05196 0.05306 0.05386 Eigenvalues --- 0.05573 0.05600 0.05653 0.05765 0.05823 Eigenvalues --- 0.06188 0.09259 0.09655 0.09744 0.12806 Eigenvalues --- 0.12976 0.13532 0.15143 0.15836 0.15995 Eigenvalues --- 0.16000 0.16000 0.16000 0.16008 0.16046 Eigenvalues --- 0.16409 0.18766 0.21761 0.21943 0.22828 Eigenvalues --- 0.23639 0.25151 0.29550 0.29565 0.29871 Eigenvalues --- 0.29921 0.32274 0.32724 0.33261 0.33592 Eigenvalues --- 0.33931 0.34016 0.34047 0.34216 0.34357 Eigenvalues --- 0.34449 0.34481 0.34521 0.34546 0.34752 Eigenvalues --- 0.34830 0.34922 0.38681 0.49740 0.92884 Eigenvalues --- 3.59738 RFO step: Lambda=-3.97742767D-03 EMin= 9.34010081D-04 Quartic linear search produced a step of -0.03723. Iteration 1 RMS(Cart)= 0.11303408 RMS(Int)= 0.00606138 Iteration 2 RMS(Cart)= 0.00775819 RMS(Int)= 0.00008727 Iteration 3 RMS(Cart)= 0.00002895 RMS(Int)= 0.00008562 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008562 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88456 -0.00018 -0.00002 -0.00002 -0.00004 2.88451 R2 2.06462 -0.00005 -0.00001 0.00001 0.00001 2.06463 R3 2.05979 0.00006 0.00001 0.00027 0.00028 2.06007 R4 2.05932 0.00003 0.00002 -0.00037 -0.00035 2.05897 R5 2.89689 -0.00117 -0.00011 -0.00334 -0.00345 2.89343 R6 2.06633 0.00037 -0.00005 0.00430 0.00425 2.07058 R7 2.07038 -0.00026 -0.00005 -0.00251 -0.00256 2.06782 R8 2.61579 -0.00395 0.00021 -0.01175 -0.01154 2.60425 R9 2.31087 -0.00044 0.00005 -0.00070 -0.00065 2.31022 R10 2.78120 0.00624 0.00060 0.00716 0.00777 2.78897 R11 2.75735 0.00803 0.00080 0.00787 0.00866 2.76601 R12 2.88269 -0.00093 -0.00038 0.00554 0.00516 2.88785 R13 2.05760 -0.00022 -0.00001 0.00544 0.00543 2.06303 R14 2.07806 -0.00115 -0.00036 0.00675 0.00639 2.08445 R15 2.06438 0.00029 0.00005 -0.00025 -0.00020 2.06418 R16 2.06668 -0.00181 0.00004 -0.00223 -0.00219 2.06449 R17 2.06223 -0.00126 -0.00023 0.00317 0.00294 2.06518 R18 2.90334 0.00003 -0.00046 0.01097 0.01050 2.91384 R19 2.08088 -0.00294 -0.00064 0.00951 0.00887 2.08975 R20 2.05817 -0.00145 -0.00020 0.01486 0.01466 2.07283 R21 2.06739 0.00000 0.00002 -0.00004 -0.00002 2.06737 R22 2.06652 -0.00119 -0.00043 0.00691 0.00647 2.07300 R23 2.06028 -0.00381 -0.00011 0.00154 0.00143 2.06171 A1 1.91806 0.00020 0.00011 -0.00044 -0.00033 1.91773 A2 1.93845 0.00022 0.00009 0.00014 0.00023 1.93868 A3 1.94240 -0.00037 -0.00013 -0.00031 -0.00044 1.94196 A4 1.89526 -0.00015 -0.00003 0.00026 0.00023 1.89549 A5 1.89614 0.00004 -0.00001 -0.00011 -0.00012 1.89602 A6 1.87205 0.00005 -0.00003 0.00048 0.00045 1.87250 A7 1.95738 0.00008 -0.00005 0.00263 0.00258 1.95995 A8 1.91588 -0.00031 -0.00018 0.00070 0.00052 1.91639 A9 1.91648 0.00076 0.00023 0.00481 0.00505 1.92153 A10 1.91405 0.00028 0.00013 -0.00093 -0.00081 1.91324 A11 1.90442 -0.00068 -0.00006 -0.00523 -0.00529 1.89912 A12 1.85268 -0.00015 -0.00007 -0.00229 -0.00237 1.85031 A13 2.08016 -0.00254 0.00064 -0.02291 -0.02240 2.05776 A14 2.08859 0.00301 -0.00047 0.02107 0.02047 2.10906 A15 2.11284 -0.00044 -0.00012 0.00347 0.00322 2.11606 A16 2.01587 -0.00959 -0.00165 0.01230 0.01060 2.02647 A17 2.14720 -0.00850 -0.00061 -0.00517 -0.00577 2.14143 A18 2.04497 0.01799 0.00344 -0.01666 -0.01325 2.03172 A19 2.00778 0.01413 0.00248 -0.00598 -0.00354 2.00424 A20 1.84862 -0.00270 0.00030 0.01115 0.01151 1.86013 A21 1.92836 -0.00668 -0.00217 -0.00557 -0.00782 1.92054 A22 1.90631 -0.00438 -0.00015 0.00043 0.00033 1.90665 A23 1.92332 -0.00356 -0.00061 -0.00375 -0.00446 1.91886 A24 1.84041 0.00233 -0.00003 0.00547 0.00546 1.84588 A25 1.88155 0.00037 -0.00016 0.00581 0.00564 1.88719 A26 1.97777 -0.00027 -0.00059 0.00546 0.00485 1.98261 A27 1.95615 -0.00045 0.00045 -0.00856 -0.00811 1.94804 A28 1.86930 -0.00015 0.00016 0.00117 0.00129 1.87059 A29 1.87720 -0.00015 -0.00022 0.00185 0.00164 1.87884 A30 1.89722 0.00066 0.00035 -0.00525 -0.00491 1.89231 A31 2.00561 0.01092 0.00204 -0.01200 -0.01031 1.99530 A32 1.95172 -0.00643 -0.00189 -0.01973 -0.02196 1.92977 A33 1.84468 0.00010 0.00116 0.02626 0.02745 1.87214 A34 1.95301 -0.00203 -0.00105 -0.00678 -0.00830 1.94471 A35 1.84109 -0.00407 -0.00016 0.02251 0.02233 1.86343 A36 1.85389 0.00108 -0.00005 -0.00425 -0.00408 1.84981 A37 1.89410 0.00064 -0.00006 0.00767 0.00761 1.90171 A38 1.92460 -0.00063 0.00033 -0.00606 -0.00576 1.91884 A39 1.99324 0.00047 -0.00030 -0.00548 -0.00580 1.98744 A40 1.88062 0.00002 -0.00012 0.00525 0.00514 1.88576 A41 1.87312 -0.00044 0.00016 0.00124 0.00141 1.87453 A42 1.89444 -0.00006 -0.00001 -0.00174 -0.00180 1.89264 D1 3.14058 -0.00021 -0.00002 -0.00117 -0.00119 3.13939 D2 -1.01032 -0.00001 -0.00002 -0.00008 -0.00009 -1.01041 D3 1.02013 0.00007 -0.00007 0.00035 0.00028 1.02040 D4 -1.04507 -0.00012 0.00007 -0.00104 -0.00097 -1.04604 D5 1.08722 0.00008 0.00008 0.00005 0.00013 1.08735 D6 3.11766 0.00016 0.00002 0.00048 0.00050 3.11816 D7 1.03938 -0.00015 0.00001 -0.00055 -0.00054 1.03885 D8 -3.11151 0.00004 0.00001 0.00055 0.00056 -3.11095 D9 -1.08107 0.00012 -0.00004 0.00097 0.00093 -1.08014 D10 -3.10757 0.00008 -0.00129 0.01724 0.01589 -3.09168 D11 -0.02584 0.00061 0.00145 0.04796 0.04948 0.02364 D12 1.04229 0.00023 -0.00111 0.01522 0.01405 1.05633 D13 -2.15917 0.00075 0.00162 0.04594 0.04763 -2.11154 D14 -0.98021 0.00063 -0.00107 0.02144 0.02030 -0.95992 D15 2.10152 0.00116 0.00167 0.05216 0.05388 2.15540 D16 -3.03253 -0.00176 -0.00073 0.02700 0.02616 -3.00636 D17 -0.31006 0.00223 0.00347 -0.00191 0.00148 -0.30859 D18 0.16979 -0.00242 -0.00350 -0.00476 -0.00817 0.16162 D19 2.89225 0.00158 0.00070 -0.03366 -0.03285 2.85939 D20 -2.80639 -0.00015 -0.00244 0.13759 0.13515 -2.67124 D21 -0.69912 0.00101 -0.00076 0.14244 0.14163 -0.55749 D22 1.28564 -0.00089 -0.00165 0.15212 0.15039 1.43603 D23 0.72881 0.00225 -0.00564 0.16238 0.15683 0.88564 D24 2.83609 0.00341 -0.00396 0.16723 0.16331 2.99940 D25 -1.46233 0.00151 -0.00485 0.17691 0.17207 -1.29026 D26 2.18252 -0.00180 0.00942 -0.10631 -0.09706 2.08545 D27 -1.84959 -0.00087 0.00795 -0.14481 -0.13668 -1.98627 D28 0.16024 -0.00274 0.00759 -0.14460 -0.13712 0.02311 D29 -1.38468 -0.00399 0.01279 -0.12919 -0.11651 -1.50119 D30 0.86640 -0.00307 0.01132 -0.16768 -0.15612 0.71028 D31 2.87622 -0.00494 0.01096 -0.16748 -0.15656 2.71966 D32 2.97767 0.00161 0.00254 0.06466 0.06718 3.04484 D33 -1.24000 0.00150 0.00229 0.07322 0.07551 -1.16449 D34 0.91514 0.00182 0.00265 0.06370 0.06634 0.98148 D35 0.90227 -0.00101 0.00052 0.05396 0.05447 0.95674 D36 2.96779 -0.00111 0.00027 0.06252 0.06280 3.03059 D37 -1.16026 -0.00079 0.00063 0.05300 0.05364 -1.10662 D38 -1.11176 0.00069 0.00098 0.04923 0.05021 -1.06155 D39 0.95376 0.00059 0.00073 0.05779 0.05854 1.01230 D40 3.10890 0.00091 0.00109 0.04827 0.04937 -3.12491 D41 -2.87842 -0.00136 -0.00369 -0.00700 -0.01065 -2.88907 D42 -0.82225 -0.00132 -0.00368 0.00043 -0.00323 -0.82548 D43 1.31628 -0.00154 -0.00365 -0.01049 -0.01409 1.30219 D44 1.15433 -0.00010 -0.00181 0.03795 0.03608 1.19041 D45 -3.07269 -0.00006 -0.00180 0.04538 0.04350 -3.02919 D46 -0.93416 -0.00029 -0.00178 0.03446 0.03264 -0.90152 D47 -0.85407 0.00196 -0.00117 0.03343 0.03229 -0.82178 D48 1.20209 0.00200 -0.00116 0.04086 0.03971 1.24181 D49 -2.94256 0.00177 -0.00113 0.02994 0.02886 -2.91371 Item Value Threshold Converged? Maximum Force 0.017986 0.000450 NO RMS Force 0.003330 0.000300 NO Maximum Displacement 0.422482 0.001800 NO RMS Displacement 0.114416 0.001200 NO Predicted change in Energy=-2.625305D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076447 -0.382165 0.137524 2 6 0 -0.000436 -0.103191 1.636307 3 6 0 1.443152 0.015586 2.132628 4 7 0 1.647448 0.207455 3.481935 5 6 0 3.035349 0.493252 3.894495 6 6 0 3.378746 0.076434 5.324071 7 1 0 4.446783 0.244367 5.479794 8 1 0 2.847319 0.650598 6.086589 9 1 0 3.182346 -0.985426 5.491975 10 1 0 3.683777 -0.041901 3.198086 11 1 0 3.259657 1.563607 3.750522 12 6 0 0.591682 0.671464 4.383323 13 6 0 0.249158 -0.312568 5.519953 14 1 0 -0.699998 -0.013935 5.974667 15 1 0 0.128249 -1.324773 5.114746 16 1 0 0.995605 -0.345969 6.314940 17 1 0 0.831411 1.676422 4.777642 18 1 0 -0.318886 0.791558 3.783639 19 8 0 2.382809 -0.085306 1.357120 20 1 0 -0.547004 0.817058 1.870760 21 1 0 -0.500452 -0.901483 2.193154 22 1 0 -1.120919 -0.461427 -0.173085 23 1 0 0.396830 0.416184 -0.434366 24 1 0 0.434166 -1.310097 -0.118126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526420 0.000000 3 C 2.539257 1.531139 0.000000 4 N 3.808484 2.493665 1.378108 0.000000 5 C 4.956255 3.830293 2.422279 1.475858 0.000000 6 C 6.248915 5.005071 3.733033 2.531407 1.528184 7 H 7.027945 5.888204 4.503073 3.439343 2.137116 8 H 6.708681 5.336939 4.243671 2.901774 2.205764 9 H 6.297126 5.076870 3.913059 2.796271 2.181751 10 H 4.860258 4.002041 2.481715 2.071083 1.091711 11 H 5.288609 4.228041 2.883339 2.123795 1.103042 12 C 4.425307 2.914925 2.494154 1.463710 2.498444 13 C 5.392718 3.897286 3.606560 2.525699 3.324804 14 H 5.881892 4.395306 4.399458 3.431214 4.305482 15 H 5.069828 3.688951 3.523998 2.705876 3.639432 16 H 6.269855 4.789639 4.221700 2.959239 3.274661 17 H 5.156810 3.704994 3.182562 2.121942 2.652769 18 H 3.838041 2.347982 2.536286 2.073324 3.369298 19 O 2.761065 2.399608 1.222516 2.267444 2.683059 20 H 2.159553 1.095703 2.161400 2.789824 4.127179 21 H 2.162195 1.094241 2.149948 2.739375 4.164342 22 H 1.092557 2.158174 3.481136 4.633620 5.893317 23 H 1.090142 2.171464 2.800843 4.116434 5.070183 24 H 1.089560 2.173370 2.800247 4.090899 5.110709 6 7 8 9 10 6 C 0.000000 7 H 1.092316 0.000000 8 H 1.092481 1.758269 0.000000 9 H 1.092845 1.763900 1.772677 0.000000 10 H 2.151013 2.422874 3.085882 2.530533 0.000000 11 H 2.168392 2.477911 2.541814 3.088074 1.750063 12 C 3.001132 4.030690 2.826562 3.268934 3.387437 13 C 3.159749 4.234601 2.828287 3.009503 4.154628 14 H 4.131295 5.176966 3.610761 4.031052 5.189188 15 H 3.545833 4.609252 3.498559 3.095960 4.238057 16 H 2.615264 3.599527 2.115215 2.422398 4.127167 17 H 3.057362 3.951545 2.613339 3.622512 3.685596 18 H 4.069006 5.088021 3.917691 4.281904 4.130234 19 O 4.093256 4.622241 4.808867 4.306564 2.254674 20 H 5.280662 6.187973 5.415012 5.501835 4.516537 21 H 5.080073 6.048976 5.364268 4.944923 4.388228 22 H 7.124254 7.965707 7.494467 7.133412 5.884377 23 H 6.493600 7.170002 6.970130 6.696650 4.920220 24 H 6.341177 7.060748 6.940182 6.255488 4.813061 11 12 13 14 15 11 H 0.000000 12 C 2.883479 0.000000 13 C 3.964092 1.541937 0.000000 14 H 4.807736 2.161153 1.094004 0.000000 15 H 4.473206 2.175940 1.096982 1.773064 0.000000 16 H 3.917735 2.220240 1.091010 1.760995 1.775057 17 H 2.638954 1.105847 2.201392 2.575925 3.100846 18 H 3.661028 1.096894 2.134608 2.365305 2.539810 19 O 3.035811 3.597046 4.683299 5.552524 4.554017 20 H 4.310628 2.762386 3.902120 4.189989 3.945485 21 H 4.758202 2.909254 3.460683 3.889396 3.018301 22 H 6.219719 4.997729 5.857470 6.178372 5.501540 23 H 5.198620 4.828381 6.000566 6.516420 5.822002 24 H 5.586414 4.920817 5.728632 6.331547 5.241827 16 17 18 19 20 16 H 0.000000 17 H 2.545645 0.000000 18 H 3.070723 1.759037 0.000000 19 O 5.154828 4.148553 3.735778 0.000000 20 H 4.845927 3.329940 1.926602 3.108358 0.000000 21 H 4.419944 3.885748 2.330021 3.110995 1.749139 22 H 6.825502 5.735128 4.227162 3.841757 2.478146 23 H 6.818544 5.379785 4.294732 2.721218 2.522920 24 H 6.529096 5.748535 4.495310 2.733802 3.072971 21 22 23 24 21 H 0.000000 22 H 2.485501 0.000000 23 H 3.073308 1.772577 0.000000 24 H 2.526359 1.772442 1.755406 0.000000 Stoichiometry C7H15NO Framework group C1[X(C7H15NO)] Deg. of freedom 66 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 3.363447 0.213547 -0.157801 2 6 0 1.930062 0.701860 0.034335 3 6 0 0.916555 -0.445437 0.004337 4 7 0 -0.420482 -0.127625 0.106839 5 6 0 -1.349212 -1.265386 0.252154 6 6 0 -2.763593 -1.009728 -0.266993 7 1 0 -3.324916 -1.944267 -0.198378 8 1 0 -3.312136 -0.260853 0.309028 9 1 0 -2.758088 -0.702750 -1.315823 10 1 0 -0.909060 -2.099030 -0.298425 11 1 0 -1.388033 -1.589407 1.305816 12 6 0 -0.889752 1.164200 0.610249 13 6 0 -1.728520 1.972718 -0.399868 14 1 0 -1.812857 3.004630 -0.046470 15 1 0 -1.227138 1.987529 -1.375453 16 1 0 -2.741314 1.591350 -0.538111 17 1 0 -1.425468 1.036108 1.569154 18 1 0 -0.001969 1.766693 0.838328 19 8 0 1.284271 -1.603034 -0.134586 20 1 0 1.846143 1.242191 0.983842 21 1 0 1.670458 1.422523 -0.747084 22 1 0 4.051490 1.061847 -0.132011 23 1 0 3.647035 -0.488237 0.626728 24 1 0 3.481139 -0.301321 -1.110796 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5074312 1.0214859 0.7724805 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 351 symmetry adapted cartesian basis functions of A symmetry. There are 333 symmetry adapted basis functions of A symmetry. 333 basis functions, 498 primitive gaussians, 351 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.5242238680 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 333 RedAO= T EigKep= 1.87D-05 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199662/Gau-1694600.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999943 -0.000276 0.003051 0.010252 Ang= -1.23 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -405.895154225 A.U. after 10 cycles NFock= 10 Conv=0.93D-08 -V/T= 2.0046 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 -0.000432099 0.000450910 0.000438359 2 6 0.000841071 -0.001117182 -0.001689941 3 6 -0.000451635 0.000195053 0.000059015 4 7 0.006790893 0.009478588 0.005941441 5 6 0.003238013 -0.002918732 -0.002275426 6 6 0.001966654 0.000587870 -0.000752653 7 1 0.000242046 0.000140158 0.000310862 8 1 0.000874758 0.000048143 -0.001519983 9 1 -0.000039259 0.000782784 -0.000514360 10 1 -0.002439945 0.001302423 0.001360229 11 1 -0.002840292 -0.002229893 0.001269172 12 6 -0.011109587 -0.003843779 -0.002091260 13 6 -0.002294364 0.001407055 -0.001194883 14 1 0.000166265 -0.000486996 0.000190734 15 1 0.000290478 0.003098697 0.001480420 16 1 -0.001234510 -0.000299793 -0.002794162 17 1 0.001554545 -0.006520281 -0.001480735 18 1 0.005415243 0.001633774 0.005577060 19 8 -0.001334044 -0.000748883 -0.001387899 20 1 0.000953831 -0.000725884 -0.001438098 21 1 -0.000487093 0.000226192 0.000762067 22 1 0.000178969 -0.000082345 -0.000296544 23 1 -0.000018399 -0.000089469 -0.000007376 24 1 0.000168463 -0.000288411 0.000053961 ------------------------------------------------------------------- Cartesian Forces: Max 0.011109587 RMS 0.002703128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007694693 RMS 0.002163939 Search for a local minimum. Step number 9 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -2.71D-03 DEPred=-2.63D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 5.54D-01 DXNew= 2.0182D+00 1.6622D+00 Trust test= 1.03D+00 RLast= 5.54D-01 DXMaxT set to 1.66D+00 ITU= 1 1 0 -1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00065 0.00386 0.00415 0.00433 0.00524 Eigenvalues --- 0.00877 0.01180 0.01937 0.02456 0.03752 Eigenvalues --- 0.03802 0.04131 0.05236 0.05295 0.05360 Eigenvalues --- 0.05378 0.05575 0.05595 0.05656 0.05781 Eigenvalues --- 0.05887 0.09327 0.09603 0.09754 0.12526 Eigenvalues --- 0.12899 0.13404 0.15486 0.15820 0.15966 Eigenvalues --- 0.15997 0.16000 0.16000 0.16006 0.16026 Eigenvalues --- 0.16116 0.21680 0.21922 0.22300 0.23318 Eigenvalues --- 0.24949 0.27235 0.29514 0.29589 0.29869 Eigenvalues --- 0.29935 0.31907 0.32919 0.33288 0.33586 Eigenvalues --- 0.33759 0.33988 0.34047 0.34213 0.34444 Eigenvalues --- 0.34479 0.34521 0.34540 0.34696 0.34752 Eigenvalues --- 0.34814 0.34867 0.38910 0.50854 0.92886 Eigenvalues --- 3.33977 RFO step: Lambda=-6.75091863D-03 EMin= 6.52840051D-04 Quartic linear search produced a step of 1.04159. Iteration 1 RMS(Cart)= 0.15453774 RMS(Int)= 0.03880905 Iteration 2 RMS(Cart)= 0.09061939 RMS(Int)= 0.00343815 Iteration 3 RMS(Cart)= 0.00431278 RMS(Int)= 0.00046395 Iteration 4 RMS(Cart)= 0.00000858 RMS(Int)= 0.00046387 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00046387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88451 -0.00018 -0.00005 0.00007 0.00002 2.88454 R2 2.06463 -0.00008 0.00001 -0.00036 -0.00035 2.06428 R3 2.06007 -0.00007 0.00029 -0.00043 -0.00014 2.05993 R4 2.05897 0.00031 -0.00036 0.00143 0.00107 2.06004 R5 2.89343 -0.00031 -0.00360 -0.00004 -0.00363 2.88980 R6 2.07058 -0.00139 0.00443 -0.00892 -0.00449 2.06608 R7 2.06782 0.00045 -0.00267 0.00154 -0.00112 2.06669 R8 2.60425 0.00382 -0.01202 0.02202 0.01000 2.61424 R9 2.31022 -0.00008 -0.00067 -0.00134 -0.00201 2.30821 R10 2.78897 -0.00009 0.00809 -0.01884 -0.01075 2.77822 R11 2.76601 0.00342 0.00902 -0.00649 0.00254 2.76855 R12 2.88785 -0.00206 0.00537 -0.00938 -0.00401 2.88384 R13 2.06303 -0.00296 0.00566 -0.01451 -0.00885 2.05419 R14 2.08445 -0.00291 0.00665 -0.01674 -0.01009 2.07436 R15 2.06418 0.00030 -0.00021 0.00104 0.00083 2.06501 R16 2.06449 -0.00146 -0.00228 0.00248 0.00020 2.06469 R17 2.06518 -0.00083 0.00307 -0.00806 -0.00499 2.06019 R18 2.91384 -0.00340 0.01094 -0.02134 -0.01041 2.90343 R19 2.08975 -0.00612 0.00924 -0.04027 -0.03103 2.05872 R20 2.07283 -0.00737 0.01527 -0.03898 -0.02371 2.04912 R21 2.06737 -0.00020 -0.00002 0.00046 0.00044 2.06781 R22 2.07300 -0.00344 0.00674 -0.02232 -0.01558 2.05741 R23 2.06171 -0.00287 0.00149 -0.00314 -0.00165 2.06006 A1 1.91773 0.00054 -0.00034 0.00495 0.00460 1.92233 A2 1.93868 0.00003 0.00024 0.00094 0.00118 1.93986 A3 1.94196 -0.00031 -0.00046 -0.00361 -0.00407 1.93790 A4 1.89549 -0.00020 0.00024 -0.00148 -0.00125 1.89424 A5 1.89602 -0.00013 -0.00012 -0.00036 -0.00048 1.89554 A6 1.87250 0.00005 0.00047 -0.00057 -0.00010 1.87240 A7 1.95995 -0.00046 0.00268 -0.00514 -0.00247 1.95749 A8 1.91639 -0.00029 0.00054 -0.00916 -0.00862 1.90778 A9 1.92153 0.00026 0.00526 0.00365 0.00892 1.93045 A10 1.91324 0.00026 -0.00084 0.00529 0.00443 1.91767 A11 1.89912 0.00021 -0.00551 0.00153 -0.00399 1.89514 A12 1.85031 0.00005 -0.00247 0.00452 0.00206 1.85237 A13 2.05776 0.00416 -0.02334 0.03784 0.01397 2.07173 A14 2.10906 -0.00439 0.02132 -0.03784 -0.01705 2.09201 A15 2.11606 0.00020 0.00335 0.00034 0.00314 2.11920 A16 2.02647 -0.00641 0.01104 0.00768 0.01869 2.04516 A17 2.14143 -0.00071 -0.00601 0.05887 0.05296 2.19438 A18 2.03172 0.00745 -0.01380 -0.04882 -0.06297 1.96875 A19 2.00424 0.00769 -0.00368 -0.00977 -0.01360 1.99064 A20 1.86013 -0.00267 0.01199 -0.00232 0.00978 1.86991 A21 1.92054 -0.00362 -0.00814 -0.01691 -0.02515 1.89539 A22 1.90665 -0.00155 0.00035 0.00405 0.00437 1.91102 A23 1.91886 -0.00191 -0.00464 0.01433 0.00927 1.92813 A24 1.84588 0.00163 0.00569 0.01214 0.01783 1.86371 A25 1.88719 0.00052 0.00588 0.01366 0.01958 1.90678 A26 1.98261 -0.00103 0.00505 -0.01775 -0.01285 1.96977 A27 1.94804 -0.00035 -0.00844 -0.00512 -0.01367 1.93437 A28 1.87059 -0.00001 0.00135 0.00667 0.00802 1.87861 A29 1.87884 0.00013 0.00171 0.00135 0.00315 1.88199 A30 1.89231 0.00080 -0.00511 0.00260 -0.00277 1.88954 A31 1.99530 0.00633 -0.01074 -0.00700 -0.01958 1.97572 A32 1.92977 -0.00450 -0.02287 -0.03606 -0.06003 1.86974 A33 1.87214 0.00082 0.02859 0.04318 0.07189 1.94402 A34 1.94471 -0.00067 -0.00865 0.00358 -0.00757 1.93714 A35 1.86343 -0.00307 0.02326 0.00038 0.02291 1.88634 A36 1.84981 0.00086 -0.00425 0.00007 -0.00277 1.84704 A37 1.90171 0.00097 0.00793 0.02407 0.03216 1.93387 A38 1.91884 0.00023 -0.00600 -0.00926 -0.01563 1.90320 A39 1.98744 -0.00091 -0.00604 -0.02185 -0.02815 1.95929 A40 1.88576 -0.00043 0.00535 -0.00069 0.00473 1.89049 A41 1.87453 0.00024 0.00147 0.01185 0.01355 1.88808 A42 1.89264 -0.00010 -0.00187 -0.00285 -0.00548 1.88716 D1 3.13939 0.00006 -0.00124 0.00079 -0.00046 3.13893 D2 -1.01041 -0.00012 -0.00009 -0.00248 -0.00257 -1.01298 D3 1.02040 -0.00007 0.00029 -0.00024 0.00003 1.02044 D4 -1.04604 0.00019 -0.00101 0.00278 0.00177 -1.04426 D5 1.08735 0.00001 0.00014 -0.00049 -0.00033 1.08702 D6 3.11816 0.00006 0.00052 0.00175 0.00227 3.12043 D7 1.03885 0.00007 -0.00056 0.00030 -0.00026 1.03858 D8 -3.11095 -0.00012 0.00059 -0.00297 -0.00237 -3.11332 D9 -1.08014 -0.00007 0.00097 -0.00073 0.00023 -1.07991 D10 -3.09168 0.00114 0.01655 0.01092 0.02752 -3.06416 D11 0.02364 -0.00009 0.05153 0.02581 0.07729 0.10093 D12 1.05633 0.00164 0.01463 0.02237 0.03706 1.09339 D13 -2.11154 0.00040 0.04961 0.03727 0.08683 -2.02470 D14 -0.95992 0.00131 0.02114 0.01322 0.03441 -0.92551 D15 2.15540 0.00008 0.05613 0.02811 0.08418 2.23958 D16 -3.00636 -0.00193 0.02725 -0.03313 -0.00636 -3.01273 D17 -0.30859 0.00067 0.00154 -0.00180 0.00036 -0.30822 D18 0.16162 -0.00063 -0.00851 -0.04749 -0.05663 0.10499 D19 2.85939 0.00198 -0.03422 -0.01616 -0.04990 2.80949 D20 -2.67124 0.00060 0.14077 0.13962 0.28030 -2.39094 D21 -0.55749 0.00153 0.14752 0.13695 0.28427 -0.27322 D22 1.43603 0.00023 0.15664 0.14165 0.29782 1.73386 D23 0.88564 0.00002 0.16335 0.08321 0.24699 1.13263 D24 2.99940 0.00095 0.17010 0.08055 0.25095 -3.03283 D25 -1.29026 -0.00035 0.17923 0.08524 0.26451 -1.02575 D26 2.08545 -0.00175 -0.10110 -0.20434 -0.30592 1.77953 D27 -1.98627 -0.00137 -0.14236 -0.23551 -0.37627 -2.36254 D28 0.02311 -0.00223 -0.14282 -0.22996 -0.37349 -0.35037 D29 -1.50119 -0.00240 -0.12135 -0.15955 -0.28166 -1.78285 D30 0.71028 -0.00202 -0.16261 -0.19072 -0.35202 0.35826 D31 2.71966 -0.00288 -0.16307 -0.18518 -0.34923 2.37043 D32 3.04484 0.00044 0.06997 -0.04836 0.02160 3.06645 D33 -1.16449 0.00015 0.07865 -0.04164 0.03695 -1.12754 D34 0.98148 0.00016 0.06910 -0.05557 0.01364 0.99512 D35 0.95674 -0.00010 0.05674 -0.04184 0.01493 0.97167 D36 3.03059 -0.00039 0.06542 -0.03512 0.03028 3.06087 D37 -1.10662 -0.00038 0.05587 -0.04905 0.00696 -1.09966 D38 -1.06155 -0.00010 0.05230 -0.06679 -0.01458 -1.07613 D39 1.01230 -0.00039 0.06097 -0.06007 0.00077 1.01307 D40 -3.12491 -0.00038 0.05143 -0.07400 -0.02255 3.13573 D41 -2.88907 -0.00153 -0.01110 -0.01417 -0.02520 -2.91427 D42 -0.82548 -0.00134 -0.00337 -0.00608 -0.00956 -0.83504 D43 1.30219 -0.00193 -0.01467 -0.03207 -0.04637 1.25581 D44 1.19041 0.00003 0.03758 0.03788 0.07527 1.26568 D45 -3.02919 0.00022 0.04531 0.04597 0.09092 -2.93827 D46 -0.90152 -0.00037 0.03400 0.01998 0.05410 -0.84742 D47 -0.82178 0.00112 0.03363 0.03572 0.06934 -0.75243 D48 1.24181 0.00131 0.04137 0.04381 0.08499 1.32680 D49 -2.91371 0.00072 0.03006 0.01782 0.04817 -2.86554 Item Value Threshold Converged? Maximum Force 0.007695 0.000450 NO RMS Force 0.002164 0.000300 NO Maximum Displacement 0.894207 0.001800 NO RMS Displacement 0.231938 0.001200 NO Predicted change in Energy=-4.234354D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050584 -0.553014 0.211910 2 6 0 0.003571 -0.146803 1.682302 3 6 0 1.438760 0.035725 2.177705 4 7 0 1.649209 0.313375 3.516514 5 6 0 3.021414 0.646716 3.925585 6 6 0 3.462703 -0.020925 5.224965 7 1 0 4.512308 0.217218 5.413993 8 1 0 2.886304 0.313236 6.090899 9 1 0 3.374066 -1.105155 5.153309 10 1 0 3.680245 0.338853 3.117629 11 1 0 3.107338 1.738077 4.006232 12 6 0 0.640409 0.808723 4.456371 13 6 0 0.085679 -0.285608 5.381214 14 1 0 -0.812663 0.062566 5.899975 15 1 0 -0.180231 -1.155378 4.782766 16 1 0 0.811660 -0.599270 6.131527 17 1 0 1.104084 1.608583 5.032634 18 1 0 -0.194562 1.264752 3.936116 19 8 0 2.368617 -0.040411 1.389345 20 1 0 -0.558657 0.780400 1.822134 21 1 0 -0.488082 -0.897537 2.307391 22 1 0 -1.088267 -0.676783 -0.106157 23 1 0 0.418512 0.199900 -0.421585 24 1 0 0.478513 -1.491495 0.045519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526432 0.000000 3 C 2.535569 1.529217 0.000000 4 N 3.815801 2.506835 1.383397 0.000000 5 C 4.966679 3.843093 2.435814 1.470170 0.000000 6 C 6.144675 4.952969 3.658600 2.513826 1.526063 7 H 6.962393 5.864021 4.466901 3.436133 2.150022 8 H 6.628590 5.287486 4.181564 2.856197 2.195005 9 H 6.037426 4.932197 3.728436 2.768837 2.168115 10 H 4.812246 3.976676 2.449408 2.069991 1.087028 11 H 5.442283 4.311239 3.004274 2.096601 1.097705 12 C 4.510792 3.002340 2.535193 1.465053 2.444824 13 C 5.178009 3.702426 3.492356 2.506095 3.406849 14 H 5.771810 4.301028 4.350278 3.435783 4.351964 15 H 4.612199 3.265561 3.290319 2.665986 3.772642 16 H 5.982263 4.544594 4.053292 2.893563 3.361796 17 H 5.407878 3.939192 3.276662 2.067208 2.413897 18 H 4.146650 2.666724 2.696341 2.116761 3.274841 19 O 2.738913 2.385494 1.221451 2.273227 2.707545 20 H 2.151500 1.093324 2.161167 2.822004 4.154429 21 H 2.168212 1.093646 2.144881 2.737937 4.161709 22 H 1.092370 2.161383 3.479879 4.647358 5.907290 23 H 1.090067 2.172261 2.797171 4.127482 5.086514 24 H 1.090127 2.170904 2.792972 4.083613 5.108151 6 7 8 9 10 6 C 0.000000 7 H 1.092755 0.000000 8 H 1.092584 1.763890 0.000000 9 H 1.090205 1.764149 1.768847 0.000000 10 H 2.148867 2.445489 3.077553 2.514537 0.000000 11 H 2.169259 2.503747 2.534731 3.077482 1.753758 12 C 3.040461 4.032186 2.821566 3.409037 3.354640 13 C 3.390982 4.455216 2.950553 3.396629 4.293561 14 H 4.329130 5.349337 3.712364 4.410191 5.291881 15 H 3.841027 4.929745 3.643031 3.573913 4.461914 16 H 2.860833 3.856981 2.266818 2.789042 4.265259 17 H 2.873216 3.700989 2.444208 3.540022 3.451965 18 H 4.085302 5.043419 3.878171 4.453440 4.067104 19 O 3.988657 4.567229 4.743171 4.038816 2.202538 20 H 5.328482 6.239657 5.505302 5.488019 4.454386 21 H 4.988926 5.991456 5.212233 4.801931 4.422679 22 H 7.040053 7.914401 7.428382 6.910709 5.844914 23 H 6.418675 7.128354 6.965291 6.443439 4.815002 24 H 6.155862 6.929049 6.752861 5.884132 4.799908 11 12 13 14 15 11 H 0.000000 12 C 2.674334 0.000000 13 C 3.887968 1.536431 0.000000 14 H 4.664762 2.179945 1.094238 0.000000 15 H 4.447830 2.153526 1.088737 1.769608 0.000000 16 H 3.905151 2.194976 1.090138 1.769200 1.764160 17 H 2.254616 1.089428 2.178673 2.610818 3.058003 18 H 3.336390 1.084345 2.137863 2.384123 2.563991 19 O 3.249127 3.621378 4.605100 5.520591 4.388061 20 H 4.373436 2.894437 3.770755 4.148324 3.557497 21 H 4.770698 2.966972 3.186227 3.732802 2.507735 22 H 6.351881 5.100168 5.625159 6.057740 4.995513 23 H 5.403825 4.920808 5.832578 6.441799 5.411150 24 H 5.747008 4.977231 5.484353 6.193295 4.794625 16 17 18 19 20 16 H 0.000000 17 H 2.483485 0.000000 18 H 3.050720 1.734087 0.000000 19 O 5.022423 4.194256 3.841794 0.000000 20 H 4.727804 3.709166 2.199109 3.070825 0.000000 21 H 4.049976 4.030209 2.722938 3.120609 1.748122 22 H 6.521076 6.036264 4.572553 3.819888 2.474303 23 H 6.613359 5.674760 4.527618 2.672101 2.515176 24 H 6.160077 5.905349 4.815254 2.735691 3.064896 21 22 23 24 21 H 0.000000 22 H 2.496832 0.000000 23 H 3.077920 1.771568 0.000000 24 H 2.530446 1.772444 1.755734 0.000000 Stoichiometry C7H15NO Framework group C1[X(C7H15NO)] Deg. of freedom 66 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 3.321735 0.125468 -0.237223 2 6 0 1.917528 0.657433 0.037018 3 6 0 0.869022 -0.455733 0.037574 4 7 0 -0.463653 -0.113078 0.180228 5 6 0 -1.425929 -1.212489 0.343694 6 6 0 -2.705933 -1.044992 -0.470187 7 1 0 -3.327540 -1.935846 -0.351449 8 1 0 -3.299167 -0.183085 -0.155656 9 1 0 -2.479325 -0.935015 -1.530895 10 1 0 -0.921562 -2.127075 0.042402 11 1 0 -1.660436 -1.316694 1.410982 12 6 0 -0.968756 1.164073 0.690264 13 6 0 -1.458364 2.107739 -0.418970 14 1 0 -1.608427 3.119537 -0.030251 15 1 0 -0.706952 2.151365 -1.205623 16 1 0 -2.395402 1.771642 -0.863269 17 1 0 -1.771477 0.935091 1.390306 18 1 0 -0.213310 1.686070 1.267000 19 8 0 1.219645 -1.621554 -0.061776 20 1 0 1.909113 1.176446 0.999262 21 1 0 1.634857 1.402101 -0.712401 22 1 0 4.042447 0.946338 -0.232856 23 1 0 3.620861 -0.602231 0.517246 24 1 0 3.368908 -0.373669 -1.205217 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3621367 1.0534990 0.7893773 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 351 symmetry adapted cartesian basis functions of A symmetry. There are 333 symmetry adapted basis functions of A symmetry. 333 basis functions, 498 primitive gaussians, 351 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 485.0162884807 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 333 RedAO= T EigKep= 1.83D-05 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199662/Gau-1694600.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999824 0.000666 0.011536 0.014767 Ang= 2.15 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -405.897010232 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0044 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 -0.000198237 -0.000677201 0.000244917 2 6 0.000765906 -0.002667710 0.002894485 3 6 -0.002173742 0.009315498 0.000477314 4 7 0.006609201 0.007392514 0.001227037 5 6 0.004366646 -0.003134981 -0.004092064 6 6 0.000368060 0.001236488 0.000404078 7 1 -0.000242979 0.000432905 0.000330238 8 1 0.000891572 0.000015914 -0.000276626 9 1 -0.000298280 -0.001207629 -0.000129423 10 1 -0.000791164 -0.000034000 -0.000433712 11 1 0.000281803 -0.000160199 0.001094812 12 6 -0.007366096 -0.010330715 0.000093828 13 6 -0.000445146 0.002907237 0.000004390 14 1 0.000935269 0.000173975 -0.000050113 15 1 -0.001733832 -0.001968218 0.000729115 16 1 0.000055981 -0.000514492 -0.000746657 17 1 -0.000139401 0.000848250 0.001889964 18 1 -0.001985480 0.001398879 -0.005890021 19 8 0.001982196 -0.004223775 -0.000247370 20 1 0.000730239 0.001410411 0.001979483 21 1 -0.001508034 0.000098979 0.000254405 22 1 -0.000069437 -0.000129636 0.000150289 23 1 0.000038103 -0.000099869 0.000379522 24 1 -0.000073147 -0.000082623 -0.000287891 ------------------------------------------------------------------- Cartesian Forces: Max 0.010330715 RMS 0.002674959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017376199 RMS 0.003040727 Search for a local minimum. Step number 10 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -1.86D-03 DEPred=-4.23D-03 R= 4.38D-01 Trust test= 4.38D-01 RLast= 1.11D+00 DXMaxT set to 1.66D+00 ITU= 0 1 1 0 -1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00273 0.00399 0.00433 0.00484 Eigenvalues --- 0.00950 0.01113 0.01934 0.02359 0.03309 Eigenvalues --- 0.03903 0.04168 0.05341 0.05378 0.05404 Eigenvalues --- 0.05417 0.05573 0.05591 0.05631 0.05715 Eigenvalues --- 0.05801 0.09306 0.09416 0.09635 0.12819 Eigenvalues --- 0.12973 0.13339 0.15499 0.15734 0.15943 Eigenvalues --- 0.15999 0.16000 0.16003 0.16007 0.16051 Eigenvalues --- 0.16146 0.21820 0.21976 0.22674 0.23580 Eigenvalues --- 0.25448 0.28945 0.29565 0.29867 0.29928 Eigenvalues --- 0.31224 0.31597 0.32988 0.33513 0.33699 Eigenvalues --- 0.33930 0.34035 0.34203 0.34336 0.34441 Eigenvalues --- 0.34480 0.34521 0.34542 0.34752 0.34766 Eigenvalues --- 0.34831 0.36279 0.38775 0.52903 0.92940 Eigenvalues --- 3.28656 RFO step: Lambda=-4.52050467D-03 EMin= 2.37432832D-03 Quartic linear search produced a step of -0.27557. Iteration 1 RMS(Cart)= 0.09923500 RMS(Int)= 0.00442236 Iteration 2 RMS(Cart)= 0.00931373 RMS(Int)= 0.00093587 Iteration 3 RMS(Cart)= 0.00002811 RMS(Int)= 0.00093570 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00093570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88454 -0.00019 -0.00001 -0.00195 -0.00196 2.88258 R2 2.06428 0.00004 0.00010 -0.00023 -0.00013 2.06415 R3 2.05993 -0.00027 0.00004 -0.00026 -0.00022 2.05971 R4 2.06004 0.00008 -0.00030 0.00110 0.00080 2.06084 R5 2.88980 -0.00127 0.00100 -0.00822 -0.00722 2.88258 R6 2.06608 0.00107 0.00124 0.00393 0.00517 2.07125 R7 2.06669 0.00075 0.00031 -0.00198 -0.00167 2.06503 R8 2.61424 -0.00617 -0.00275 -0.00877 -0.01153 2.60271 R9 2.30821 0.00193 0.00055 0.00206 0.00262 2.31083 R10 2.77822 0.00276 0.00296 0.00995 0.01291 2.79113 R11 2.76855 0.00228 -0.00070 0.02776 0.02706 2.79561 R12 2.88384 0.00028 0.00110 -0.00345 -0.00235 2.88149 R13 2.05419 -0.00015 0.00244 -0.00567 -0.00323 2.05095 R14 2.07436 -0.00006 0.00278 -0.00145 0.00133 2.07569 R15 2.06501 -0.00008 -0.00023 0.00040 0.00018 2.06518 R16 2.06469 -0.00068 -0.00005 -0.01138 -0.01143 2.05326 R17 2.06019 0.00123 0.00137 0.00940 0.01077 2.07096 R18 2.90343 -0.00003 0.00287 -0.00607 -0.00320 2.90024 R19 2.05872 0.00156 0.00855 -0.00306 0.00549 2.06421 R20 2.04912 0.00494 0.00654 -0.00264 0.00390 2.05301 R21 2.06781 -0.00074 -0.00012 -0.00374 -0.00386 2.06395 R22 2.05741 0.00160 0.00429 0.00254 0.00683 2.06425 R23 2.06006 -0.00033 0.00045 -0.00681 -0.00635 2.05371 A1 1.92233 -0.00019 -0.00127 0.00535 0.00408 1.92641 A2 1.93986 -0.00041 -0.00032 -0.00154 -0.00186 1.93799 A3 1.93790 0.00050 0.00112 -0.00196 -0.00084 1.93705 A4 1.89424 0.00029 0.00034 0.00074 0.00109 1.89533 A5 1.89554 -0.00015 0.00013 -0.00210 -0.00197 1.89358 A6 1.87240 -0.00004 0.00003 -0.00063 -0.00060 1.87180 A7 1.95749 0.00147 0.00068 0.00431 0.00497 1.96246 A8 1.90778 0.00158 0.00237 0.00322 0.00561 1.91338 A9 1.93045 -0.00107 -0.00246 0.00670 0.00420 1.93465 A10 1.91767 -0.00246 -0.00122 -0.01378 -0.01498 1.90269 A11 1.89514 0.00064 0.00110 0.00431 0.00536 1.90049 A12 1.85237 -0.00029 -0.00057 -0.00548 -0.00607 1.84631 A13 2.07173 -0.01123 -0.00385 -0.02778 -0.03275 2.03898 A14 2.09201 0.00598 0.00470 0.00719 0.01079 2.10280 A15 2.11920 0.00529 -0.00087 0.02219 0.02019 2.13939 A16 2.04516 -0.00001 -0.00515 0.00572 -0.00174 2.04342 A17 2.19438 -0.01695 -0.01459 -0.03403 -0.05232 2.14207 A18 1.96875 0.01738 0.01735 0.07770 0.09359 2.06234 A19 1.99064 0.00193 0.00375 0.02104 0.02483 2.01547 A20 1.86991 -0.00135 -0.00269 -0.01605 -0.01900 1.85091 A21 1.89539 0.00012 0.00693 -0.02192 -0.01490 1.88050 A22 1.91102 0.00013 -0.00121 0.01367 0.01255 1.92357 A23 1.92813 -0.00140 -0.00255 -0.02105 -0.02335 1.90478 A24 1.86371 0.00050 -0.00491 0.02508 0.02017 1.88388 A25 1.90678 -0.00003 -0.00540 0.00751 0.00210 1.90888 A26 1.96977 0.00038 0.00354 0.00019 0.00376 1.97353 A27 1.93437 -0.00011 0.00377 -0.01129 -0.00749 1.92689 A28 1.87861 -0.00050 -0.00221 -0.00469 -0.00691 1.87170 A29 1.88199 0.00025 -0.00087 0.01359 0.01271 1.89470 A30 1.88954 -0.00000 0.00076 -0.00448 -0.00365 1.88588 A31 1.97572 0.00551 0.00540 0.01263 0.01716 1.99288 A32 1.86974 -0.00056 0.01654 -0.06704 -0.05047 1.81927 A33 1.94402 -0.00452 -0.01981 0.04967 0.02857 1.97260 A34 1.93714 -0.00240 0.00209 -0.03743 -0.03497 1.90217 A35 1.88634 0.00051 -0.00631 0.03718 0.02992 1.91626 A36 1.84704 0.00110 0.00076 0.00335 0.00459 1.85164 A37 1.93387 -0.00087 -0.00886 0.00886 -0.00013 1.93374 A38 1.90320 0.00310 0.00431 0.01777 0.02215 1.92535 A39 1.95929 -0.00039 0.00776 -0.02312 -0.01526 1.94403 A40 1.89049 -0.00102 -0.00130 0.00394 0.00249 1.89298 A41 1.88808 0.00027 -0.00373 0.00850 0.00468 1.89276 A42 1.88716 -0.00115 0.00151 -0.01586 -0.01406 1.87311 D1 3.13893 0.00072 0.00013 0.00784 0.00798 -3.13627 D2 -1.01298 -0.00032 0.00071 -0.00451 -0.00381 -1.01679 D3 1.02044 -0.00036 -0.00001 -0.00538 -0.00540 1.01504 D4 -1.04426 0.00069 -0.00049 0.01132 0.01084 -1.03342 D5 1.08702 -0.00035 0.00009 -0.00104 -0.00095 1.08606 D6 3.12043 -0.00038 -0.00062 -0.00191 -0.00254 3.11789 D7 1.03858 0.00071 0.00007 0.00822 0.00830 1.04689 D8 -3.11332 -0.00033 0.00065 -0.00414 -0.00349 -3.11681 D9 -1.07991 -0.00037 -0.00006 -0.00500 -0.00507 -1.08498 D10 -3.06416 0.00187 -0.00758 0.14317 0.13540 -2.92875 D11 0.10093 -0.00067 -0.02130 0.06665 0.04550 0.14644 D12 1.09339 0.00060 -0.01021 0.14583 0.13546 1.22885 D13 -2.02470 -0.00194 -0.02393 0.06931 0.04555 -1.97915 D14 -0.92551 0.00194 -0.00948 0.15749 0.14785 -0.77766 D15 2.23958 -0.00060 -0.02320 0.08098 0.05795 2.29753 D16 -3.01273 -0.00291 0.00175 -0.08810 -0.08363 -3.09636 D17 -0.30822 0.00281 -0.00010 0.06854 0.06532 -0.24290 D18 0.10499 -0.00032 0.01561 -0.01057 0.00816 0.11315 D19 2.80949 0.00540 0.01375 0.14607 0.15712 2.96661 D20 -2.39094 -0.00146 -0.07724 0.12646 0.05167 -2.33928 D21 -0.27322 -0.00103 -0.07834 0.14567 0.06963 -0.20359 D22 1.73386 -0.00108 -0.08207 0.15576 0.07623 1.81009 D23 1.13263 0.00145 -0.06806 0.01474 -0.05574 1.07689 D24 -3.03283 0.00188 -0.06916 0.03395 -0.03778 -3.07061 D25 -1.02575 0.00183 -0.07289 0.04403 -0.03117 -1.05692 D26 1.77953 -0.00116 0.08430 -0.03757 0.04718 1.82672 D27 -2.36254 -0.00107 0.10369 -0.12413 -0.02034 -2.38288 D28 -0.35037 -0.00245 0.10292 -0.13280 -0.02993 -0.38030 D29 -1.78285 0.00104 0.07762 0.09916 0.17689 -1.60595 D30 0.35826 0.00114 0.09701 0.01260 0.10937 0.46763 D31 2.37043 -0.00024 0.09624 0.00393 0.09978 2.47022 D32 3.06645 -0.00010 -0.00595 0.06379 0.05793 3.12438 D33 -1.12754 -0.00050 -0.01018 0.06314 0.05307 -1.07447 D34 0.99512 -0.00032 -0.00376 0.04923 0.04555 1.04067 D35 0.97167 0.00026 -0.00411 0.06049 0.05626 1.02793 D36 3.06087 -0.00015 -0.00834 0.05984 0.05140 3.11227 D37 -1.09966 0.00003 -0.00192 0.04594 0.04388 -1.05578 D38 -1.07613 0.00039 0.00402 0.03409 0.03813 -1.03801 D39 1.01307 -0.00001 -0.00021 0.03344 0.03327 1.04634 D40 3.13573 0.00017 0.00621 0.01953 0.02575 -3.12171 D41 -2.91427 0.00032 0.00694 -0.16023 -0.15351 -3.06778 D42 -0.83504 0.00048 0.00263 -0.13886 -0.13631 -0.97135 D43 1.25581 0.00086 0.01278 -0.16143 -0.14896 1.10685 D44 1.26568 -0.00106 -0.02074 -0.05531 -0.07622 1.18946 D45 -2.93827 -0.00090 -0.02505 -0.03394 -0.05903 -2.99730 D46 -0.84742 -0.00052 -0.01491 -0.05651 -0.07167 -0.91910 D47 -0.75243 -0.00137 -0.01911 -0.06054 -0.07931 -0.83175 D48 1.32680 -0.00121 -0.02342 -0.03917 -0.06212 1.26468 D49 -2.86554 -0.00083 -0.01327 -0.06175 -0.07477 -2.94031 Item Value Threshold Converged? Maximum Force 0.017376 0.000450 NO RMS Force 0.003041 0.000300 NO Maximum Displacement 0.390616 0.001800 NO RMS Displacement 0.101338 0.001200 NO Predicted change in Energy=-3.451957D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051786 -0.614558 0.279868 2 6 0 0.030383 -0.042999 1.691748 3 6 0 1.469566 0.154386 2.157180 4 7 0 1.659403 0.416945 3.495826 5 6 0 3.044968 0.667272 3.942015 6 6 0 3.468609 -0.066789 5.209596 7 1 0 4.509664 0.175026 5.437735 8 1 0 2.876508 0.207228 6.078441 9 1 0 3.384866 -1.150484 5.069588 10 1 0 3.683606 0.381843 3.112203 11 1 0 3.156177 1.748840 4.098049 12 6 0 0.554075 0.804192 4.399614 13 6 0 0.090460 -0.315369 5.341456 14 1 0 -0.772589 0.004915 5.929211 15 1 0 -0.191281 -1.201212 4.767748 16 1 0 0.881694 -0.610927 6.025325 17 1 0 0.967739 1.621104 4.995204 18 1 0 -0.300510 1.218775 3.872274 19 8 0 2.399373 0.010270 1.376143 20 1 0 -0.492631 0.919450 1.730364 21 1 0 -0.486166 -0.690832 2.404225 22 1 0 -1.094742 -0.736906 -0.020782 23 1 0 0.441957 0.041290 -0.437121 24 1 0 0.441003 -1.585719 0.222382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525397 0.000000 3 C 2.535762 1.525397 0.000000 4 N 3.786100 2.473854 1.377297 0.000000 5 C 4.964301 3.828304 2.435277 1.477003 0.000000 6 C 6.082389 4.919067 3.655452 2.538550 1.524821 7 H 6.930647 5.843280 4.472657 3.457387 2.150539 8 H 6.547800 5.235086 4.166361 2.862731 2.191879 9 H 5.919393 4.887626 3.721986 2.812612 2.165915 10 H 4.792504 3.942617 2.421937 2.060534 1.085318 11 H 5.518621 4.332616 3.025543 2.092116 1.098410 12 C 4.399117 2.885226 2.507764 1.479373 2.536275 13 C 5.072418 3.660351 3.501745 2.530655 3.413669 14 H 5.728733 4.313137 4.390651 3.464927 4.354470 15 H 4.528210 3.294293 3.378035 2.767895 3.827057 16 H 5.820796 4.452770 3.986708 2.838964 3.264005 17 H 5.317143 3.815849 3.233801 2.043656 2.516721 18 H 4.040836 2.540917 2.684704 2.150791 3.391348 19 O 2.756884 2.390514 1.222837 2.281666 2.726196 20 H 2.156725 1.096058 2.148886 2.828536 4.179665 21 H 2.169654 1.092765 2.144834 2.649949 4.083889 22 H 1.092299 2.163370 3.480460 4.613374 5.900226 23 H 1.089950 2.169926 2.792699 4.134169 5.132674 24 H 1.090550 2.169707 2.798098 4.026238 5.068754 6 7 8 9 10 6 C 0.000000 7 H 1.092848 0.000000 8 H 1.086536 1.754633 0.000000 9 H 1.095905 1.776986 1.766236 0.000000 10 H 2.155586 2.476538 3.079036 2.503723 0.000000 11 H 2.151664 2.470541 2.525219 3.066311 1.765999 12 C 3.147887 4.137660 2.927204 3.504711 3.410245 13 C 3.389848 4.447372 2.928877 3.409463 4.285601 14 H 4.302412 5.307795 3.657747 4.399810 5.285384 15 H 3.857063 4.943864 3.621180 3.589220 4.501293 16 H 2.766520 3.758345 2.156730 2.733207 4.162041 17 H 3.024781 3.851260 2.610717 3.678278 3.529503 18 H 4.200877 5.165061 3.997980 4.541909 4.141418 19 O 3.980524 4.580066 4.730545 3.995008 2.191171 20 H 5.363688 6.270704 5.546542 5.519966 4.431643 21 H 4.888741 5.908487 5.061023 4.722323 4.363356 22 H 6.973528 7.876319 7.339124 6.793365 5.822355 23 H 6.407629 7.146891 6.957522 6.356483 4.818918 24 H 6.028752 6.845008 6.590885 5.687808 4.768317 11 12 13 14 15 11 H 0.000000 12 C 2.784643 0.000000 13 C 3.899441 1.534739 0.000000 14 H 4.672219 2.176821 1.092196 0.000000 15 H 4.511848 2.170880 1.092354 1.772472 0.000000 16 H 3.802127 2.180099 1.086775 1.767810 1.755337 17 H 2.368642 1.092332 2.153935 2.552093 3.059498 18 H 3.504373 1.086408 2.159850 2.434606 2.582661 19 O 3.317251 3.629989 4.600090 5.549036 4.436458 20 H 4.428049 2.869455 3.860668 4.306398 3.716681 21 H 4.699756 2.701625 3.016753 3.604390 2.435916 22 H 6.419815 4.963213 5.507813 6.004706 4.895084 23 H 5.554321 4.897815 5.800233 6.481251 5.388456 24 H 5.788976 4.813910 5.285980 6.047380 4.605212 16 17 18 19 20 16 H 0.000000 17 H 2.459779 0.000000 18 H 3.062849 1.741062 0.000000 19 O 4.929922 4.212121 3.870468 0.000000 20 H 4.762091 3.644747 2.171240 3.052175 0.000000 21 H 3.871665 3.764580 2.415830 3.142425 1.745606 22 H 6.362199 5.913895 4.428474 3.836471 2.484465 23 H 6.510142 5.681761 4.528643 2.668401 2.518454 24 H 5.900726 5.774166 4.662267 2.777329 3.069455 21 22 23 24 21 H 0.000000 22 H 2.500629 0.000000 23 H 3.077444 1.772109 0.000000 24 H 2.533949 1.771475 1.755592 0.000000 Stoichiometry C7H15NO Framework group C1[X(C7H15NO)] Deg. of freedom 66 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 3.265784 0.127304 -0.348108 2 6 0 1.893334 0.615418 0.104618 3 6 0 0.855400 -0.502220 0.125004 4 7 0 -0.461645 -0.124819 0.266106 5 6 0 -1.465783 -1.205054 0.345711 6 6 0 -2.706400 -1.012452 -0.519653 7 1 0 -3.369947 -1.872295 -0.398445 8 1 0 -3.276459 -0.125997 -0.255475 9 1 0 -2.426700 -0.933947 -1.576353 10 1 0 -0.949015 -2.116528 0.062726 11 1 0 -1.771103 -1.301541 1.396412 12 6 0 -0.863221 1.234417 0.690083 13 6 0 -1.400038 2.114715 -0.446722 14 1 0 -1.608976 3.125296 -0.089004 15 1 0 -0.668075 2.178370 -1.255063 16 1 0 -2.313259 1.703645 -0.868778 17 1 0 -1.662029 1.064511 1.415499 18 1 0 -0.078250 1.762013 1.224633 19 8 0 1.192112 -1.664712 -0.049830 20 1 0 1.969681 1.050241 1.107835 21 1 0 1.534123 1.420093 -0.541601 22 1 0 3.982584 0.951505 -0.345108 23 1 0 3.637636 -0.659088 0.308629 24 1 0 3.219953 -0.287619 -1.355599 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2928933 1.0730503 0.7998274 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 351 symmetry adapted cartesian basis functions of A symmetry. There are 333 symmetry adapted basis functions of A symmetry. 333 basis functions, 498 primitive gaussians, 351 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 485.0741935884 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 333 RedAO= T EigKep= 1.93D-05 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199662/Gau-1694600.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999971 0.001166 -0.002141 0.007247 Ang= 0.88 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -405.898344571 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0045 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 0.000076742 -0.000337863 -0.000094362 2 6 -0.001935315 0.002121298 -0.001057538 3 6 -0.001693291 -0.007328224 0.002737634 4 7 -0.003051570 0.001412783 -0.002697997 5 6 -0.005986051 0.006102756 0.002128776 6 6 -0.000337633 -0.005720892 -0.003249607 7 1 -0.000053252 -0.000579296 -0.000900889 8 1 -0.001413514 0.001705173 0.002197657 9 1 0.001202107 0.001832955 0.001254025 10 1 0.000198759 0.000587537 -0.000756461 11 1 0.001350896 -0.000199989 -0.000705928 12 6 0.014317645 -0.001538207 0.008202294 13 6 -0.000427850 -0.001352222 -0.005355691 14 1 -0.000183592 0.000681461 -0.000084931 15 1 -0.001547805 0.000077796 0.000675092 16 1 0.000289754 -0.000444360 0.001269831 17 1 -0.003402860 0.002617515 0.002532983 18 1 0.002062947 -0.001160628 -0.005847775 19 8 0.001152347 0.002151721 0.000030047 20 1 0.000351804 0.000101711 0.000023952 21 1 -0.000808555 -0.000518640 -0.000555859 22 1 -0.000115533 0.000029181 0.000216991 23 1 -0.000011435 -0.000120762 0.000234915 24 1 -0.000034746 -0.000120804 -0.000197159 ------------------------------------------------------------------- Cartesian Forces: Max 0.014317645 RMS 0.002926141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007742926 RMS 0.001653265 Search for a local minimum. Step number 11 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -1.33D-03 DEPred=-3.45D-03 R= 3.87D-01 Trust test= 3.87D-01 RLast= 5.62D-01 DXMaxT set to 1.66D+00 ITU= 0 0 1 1 0 -1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00252 0.00346 0.00398 0.00433 0.00472 Eigenvalues --- 0.00930 0.01127 0.01945 0.02828 0.03816 Eigenvalues --- 0.04063 0.04457 0.05342 0.05355 0.05424 Eigenvalues --- 0.05475 0.05582 0.05598 0.05611 0.05783 Eigenvalues --- 0.05868 0.09401 0.09565 0.09814 0.12406 Eigenvalues --- 0.12928 0.13359 0.15464 0.15634 0.15983 Eigenvalues --- 0.15997 0.16000 0.16001 0.16007 0.16040 Eigenvalues --- 0.16114 0.21509 0.21906 0.22929 0.24066 Eigenvalues --- 0.25490 0.28660 0.29277 0.29867 0.29931 Eigenvalues --- 0.30416 0.31499 0.32946 0.33536 0.33597 Eigenvalues --- 0.33936 0.34020 0.34197 0.34425 0.34478 Eigenvalues --- 0.34521 0.34531 0.34564 0.34731 0.34753 Eigenvalues --- 0.34828 0.35158 0.37752 0.51356 0.92858 Eigenvalues --- 3.26406 RFO step: Lambda=-2.61970927D-03 EMin= 2.51861643D-03 Quartic linear search produced a step of -0.33890. Iteration 1 RMS(Cart)= 0.07307857 RMS(Int)= 0.00188339 Iteration 2 RMS(Cart)= 0.00344521 RMS(Int)= 0.00038400 Iteration 3 RMS(Cart)= 0.00000793 RMS(Int)= 0.00038398 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88258 0.00006 0.00066 -0.00032 0.00035 2.88293 R2 2.06415 0.00005 0.00005 0.00011 0.00016 2.06431 R3 2.05971 -0.00023 0.00008 -0.00059 -0.00051 2.05919 R4 2.06084 0.00010 -0.00027 0.00017 -0.00010 2.06074 R5 2.88258 0.00262 0.00245 0.00450 0.00694 2.88953 R6 2.07125 -0.00008 -0.00175 0.00233 0.00058 2.07183 R7 2.06503 0.00033 0.00056 0.00130 0.00187 2.06689 R8 2.60271 -0.00012 0.00391 -0.00686 -0.00295 2.59976 R9 2.31083 0.00060 -0.00089 0.00123 0.00034 2.31117 R10 2.79113 -0.00410 -0.00438 -0.00882 -0.01319 2.77794 R11 2.79561 -0.00774 -0.00917 -0.01016 -0.01933 2.77628 R12 2.88149 0.00058 0.00080 0.00535 0.00615 2.88764 R13 2.05095 0.00054 0.00110 0.00244 0.00354 2.05449 R14 2.07569 -0.00016 -0.00045 0.00280 0.00234 2.07804 R15 2.06518 -0.00037 -0.00006 -0.00091 -0.00097 2.06421 R16 2.05326 0.00296 0.00387 0.00288 0.00676 2.06001 R17 2.07096 -0.00206 -0.00365 0.00157 -0.00208 2.06888 R18 2.90024 -0.00082 0.00108 0.00254 0.00362 2.90386 R19 2.06421 0.00205 -0.00186 0.01290 0.01104 2.07525 R20 2.05301 0.00077 -0.00132 0.01311 0.01179 2.06480 R21 2.06395 0.00030 0.00131 -0.00073 0.00058 2.06453 R22 2.06425 -0.00002 -0.00232 0.00665 0.00433 2.06858 R23 2.05371 0.00113 0.00215 0.00488 0.00704 2.06074 A1 1.92641 -0.00038 -0.00138 -0.00178 -0.00317 1.92324 A2 1.93799 -0.00012 0.00063 -0.00185 -0.00122 1.93678 A3 1.93705 0.00038 0.00029 0.00301 0.00330 1.94035 A4 1.89533 0.00022 -0.00037 0.00154 0.00117 1.89650 A5 1.89358 -0.00001 0.00067 -0.00074 -0.00007 1.89350 A6 1.87180 -0.00008 0.00020 -0.00012 0.00008 1.87188 A7 1.96246 0.00021 -0.00168 0.00394 0.00227 1.96472 A8 1.91338 0.00028 -0.00190 0.00641 0.00451 1.91789 A9 1.93465 -0.00098 -0.00142 -0.00688 -0.00829 1.92636 A10 1.90269 -0.00049 0.00508 -0.01209 -0.00701 1.89568 A11 1.90049 0.00084 -0.00182 0.01004 0.00826 1.90875 A12 1.84631 0.00015 0.00206 -0.00194 0.00014 1.84645 A13 2.03898 0.00197 0.01110 -0.01550 -0.00413 2.03485 A14 2.10280 0.00046 -0.00366 0.01204 0.00866 2.11145 A15 2.13939 -0.00231 -0.00684 0.00350 -0.00307 2.13632 A16 2.04342 0.00262 0.00059 0.02337 0.02475 2.06817 A17 2.14207 -0.00056 0.01773 -0.02146 -0.00250 2.13957 A18 2.06234 -0.00209 -0.03172 0.01059 -0.02062 2.04171 A19 2.01547 -0.00183 -0.00842 -0.02469 -0.03317 1.98230 A20 1.85091 -0.00015 0.00644 -0.00719 -0.00104 1.84987 A21 1.88050 0.00158 0.00505 0.02291 0.02811 1.90861 A22 1.92357 0.00051 -0.00425 0.00197 -0.00261 1.92096 A23 1.90478 0.00076 0.00791 0.00750 0.01560 1.92038 A24 1.88388 -0.00086 -0.00684 0.00082 -0.00603 1.87785 A25 1.90888 -0.00094 -0.00071 -0.00120 -0.00191 1.90697 A26 1.97353 -0.00094 -0.00128 0.00254 0.00126 1.97479 A27 1.92689 0.00219 0.00254 0.00318 0.00571 1.93259 A28 1.87170 0.00061 0.00234 -0.00257 -0.00022 1.87147 A29 1.89470 -0.00093 -0.00431 -0.00052 -0.00482 1.88988 A30 1.88588 -0.00005 0.00124 -0.00169 -0.00047 1.88542 A31 1.99288 0.00245 -0.00582 -0.00161 -0.00826 1.98462 A32 1.81927 0.00356 0.01711 0.04081 0.05796 1.87722 A33 1.97260 -0.00640 -0.00968 -0.05393 -0.06365 1.90895 A34 1.90217 -0.00078 0.01185 0.00849 0.01971 1.92188 A35 1.91626 0.00117 -0.01014 0.00587 -0.00549 1.91077 A36 1.85164 0.00009 -0.00156 0.00497 0.00415 1.85578 A37 1.93374 -0.00163 0.00004 -0.00905 -0.00896 1.92478 A38 1.92535 0.00141 -0.00751 0.01836 0.01082 1.93617 A39 1.94403 0.00111 0.00517 0.00050 0.00561 1.94963 A40 1.89298 -0.00049 -0.00084 -0.00624 -0.00701 1.88597 A41 1.89276 -0.00010 -0.00159 -0.00305 -0.00462 1.88813 A42 1.87311 -0.00032 0.00476 -0.00076 0.00387 1.87698 D1 -3.13627 0.00030 -0.00270 0.00767 0.00496 -3.13132 D2 -1.01679 0.00001 0.00129 -0.00057 0.00072 -1.01607 D3 1.01504 -0.00022 0.00183 -0.00311 -0.00128 1.01376 D4 -1.03342 0.00024 -0.00367 0.00721 0.00353 -1.02989 D5 1.08606 -0.00004 0.00032 -0.00103 -0.00071 1.08536 D6 3.11789 -0.00028 0.00086 -0.00357 -0.00271 3.11519 D7 1.04689 0.00031 -0.00281 0.00782 0.00500 1.05188 D8 -3.11681 0.00002 0.00118 -0.00043 0.00076 -3.11605 D9 -1.08498 -0.00021 0.00172 -0.00297 -0.00124 -1.08623 D10 -2.92875 -0.00064 -0.04589 0.02197 -0.02393 -2.95268 D11 0.14644 0.00120 -0.01542 0.02272 0.00730 0.15373 D12 1.22885 -0.00078 -0.04591 0.01969 -0.02623 1.20262 D13 -1.97915 0.00106 -0.01544 0.02044 0.00500 -1.97415 D14 -0.77766 -0.00115 -0.05011 0.02307 -0.02704 -0.80469 D15 2.29753 0.00069 -0.01964 0.02382 0.00419 2.30172 D16 -3.09636 0.00164 0.02834 0.01649 0.04381 -3.05256 D17 -0.24290 0.00119 -0.02214 0.06842 0.04729 -0.19561 D18 0.11315 -0.00036 -0.00277 0.01539 0.01161 0.12476 D19 2.96661 -0.00082 -0.05325 0.06732 0.01509 2.98170 D20 -2.33928 0.00079 -0.01751 0.13018 0.11170 -2.22758 D21 -0.20359 0.00015 -0.02360 0.11147 0.08714 -0.11645 D22 1.81009 -0.00017 -0.02584 0.11966 0.09308 1.90317 D23 1.07689 0.00101 0.01889 0.08630 0.10585 1.18274 D24 -3.07061 0.00037 0.01280 0.06759 0.08130 -2.98931 D25 -1.05692 0.00005 0.01056 0.07578 0.08723 -0.96969 D26 1.82672 -0.00295 -0.01599 -0.11195 -0.12766 1.69906 D27 -2.38288 -0.00026 0.00689 -0.07584 -0.06839 -2.45127 D28 -0.38030 -0.00111 0.01014 -0.07171 -0.06249 -0.44279 D29 -1.60595 -0.00267 -0.05995 -0.05758 -0.11719 -1.72314 D30 0.46763 0.00002 -0.03707 -0.02146 -0.05792 0.40971 D31 2.47022 -0.00083 -0.03382 -0.01733 -0.05202 2.41819 D32 3.12438 -0.00102 -0.01963 -0.03222 -0.05180 3.07258 D33 -1.07447 -0.00150 -0.01799 -0.03465 -0.05259 -1.12705 D34 1.04067 -0.00063 -0.01544 -0.03278 -0.04816 0.99251 D35 1.02793 0.00008 -0.01907 -0.00696 -0.02607 1.00186 D36 3.11227 -0.00041 -0.01742 -0.00939 -0.02686 3.08541 D37 -1.05578 0.00046 -0.01487 -0.00752 -0.02243 -1.07821 D38 -1.03801 0.00036 -0.01292 -0.01368 -0.02662 -1.06462 D39 1.04634 -0.00012 -0.01127 -0.01611 -0.02740 1.01893 D40 -3.12171 0.00075 -0.00873 -0.01424 -0.02298 3.13850 D41 -3.06778 0.00357 0.05202 -0.02276 0.02939 -3.03838 D42 -0.97135 0.00283 0.04620 -0.02443 0.02182 -0.94953 D43 1.10685 0.00406 0.05048 -0.01304 0.03759 1.14444 D44 1.18946 -0.00184 0.02583 -0.07852 -0.05265 1.13682 D45 -2.99730 -0.00258 0.02000 -0.08019 -0.06021 -3.05751 D46 -0.91910 -0.00136 0.02429 -0.06881 -0.04445 -0.96354 D47 -0.83175 -0.00216 0.02688 -0.09255 -0.06579 -0.89754 D48 1.26468 -0.00290 0.02105 -0.09422 -0.07336 1.19132 D49 -2.94031 -0.00168 0.02534 -0.08284 -0.05760 -2.99790 Item Value Threshold Converged? Maximum Force 0.007743 0.000450 NO RMS Force 0.001653 0.000300 NO Maximum Displacement 0.274585 0.001800 NO RMS Displacement 0.073815 0.001200 NO Predicted change in Energy=-2.004985D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.068433 -0.649796 0.335501 2 6 0 0.039687 -0.052703 1.735211 3 6 0 1.489662 0.129717 2.185051 4 7 0 1.688602 0.442961 3.509794 5 6 0 3.055275 0.739521 3.962808 6 6 0 3.489232 -0.082887 5.175383 7 1 0 4.532875 0.140803 5.407686 8 1 0 2.905796 0.132936 6.070573 9 1 0 3.405864 -1.154406 4.966821 10 1 0 3.703980 0.527148 3.116603 11 1 0 3.140463 1.812964 4.185728 12 6 0 0.590425 0.833745 4.404041 13 6 0 0.050750 -0.321688 5.261380 14 1 0 -0.827091 0.002856 5.824962 15 1 0 -0.242877 -1.169754 4.634629 16 1 0 0.797203 -0.680239 5.970914 17 1 0 0.960119 1.641979 5.049077 18 1 0 -0.223791 1.260265 3.813269 19 8 0 2.416469 -0.035338 1.404312 20 1 0 -0.461097 0.922165 1.764520 21 1 0 -0.488239 -0.680440 2.458769 22 1 0 -1.117677 -0.753365 0.049737 23 1 0 0.431902 -0.017822 -0.397761 24 1 0 0.401246 -1.632879 0.289281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525581 0.000000 3 C 2.540892 1.529072 0.000000 4 N 3.789119 2.472600 1.375733 0.000000 5 C 4.984486 3.831916 2.446104 1.470022 0.000000 6 C 6.033475 4.871864 3.603549 2.508579 1.528075 7 H 6.893776 5.806312 4.432454 3.432664 2.151613 8 H 6.507669 5.200424 4.135545 2.852239 2.198400 9 H 5.811582 4.794601 3.613730 2.761068 2.172075 10 H 4.832269 3.958726 2.434942 2.055099 1.087190 11 H 5.584482 4.370418 3.092114 2.107533 1.099650 12 C 4.380411 2.865617 2.495636 1.469144 2.505803 13 C 4.938233 3.536431 3.426082 2.517003 3.440876 14 H 5.579937 4.180963 4.316525 3.447087 4.368416 15 H 4.333969 3.119979 3.269671 2.756214 3.869687 16 H 5.701590 4.348426 3.932974 2.848382 3.338727 17 H 5.341156 3.834169 3.281767 2.082721 2.526676 18 H 3.970811 2.472172 2.620144 2.101745 3.323524 19 O 2.773923 2.399769 1.223016 2.278511 2.748524 20 H 2.160403 1.096363 2.147156 2.810129 4.150988 21 H 2.164588 1.093752 2.154847 2.665580 4.103037 22 H 1.092383 2.161305 3.483908 4.612850 5.912221 23 H 1.089679 2.169014 2.794914 4.130448 5.144922 24 H 1.090499 2.172186 2.808085 4.042042 5.115365 6 7 8 9 10 6 C 0.000000 7 H 1.092334 0.000000 8 H 1.090111 1.756948 0.000000 9 H 1.094806 1.772593 1.767932 0.000000 10 H 2.157970 2.466858 3.085196 2.517896 0.000000 11 H 2.166866 2.495620 2.535785 3.079907 1.764625 12 C 3.136600 4.126789 2.937585 3.492300 3.383152 13 C 3.447836 4.508298 3.002126 3.469434 4.320495 14 H 4.365770 5.377954 3.743219 4.471417 5.304780 15 H 3.924580 5.012284 3.697712 3.663863 4.556485 16 H 2.869968 3.866081 2.262156 2.835163 4.249026 17 H 3.063908 3.891879 2.665770 3.715939 3.536393 18 H 4.176835 5.140159 4.020026 4.509513 4.055883 19 O 3.920977 4.531800 4.694865 3.862989 2.214953 20 H 5.314999 6.230806 5.522766 5.433255 4.396821 21 H 4.853590 5.880658 5.022567 4.656072 4.411996 22 H 6.924261 7.838105 7.295501 6.693352 5.856087 23 H 6.356999 7.109597 6.926921 6.238190 4.832623 24 H 5.984324 6.812810 6.543257 5.579968 4.854639 11 12 13 14 15 11 H 0.000000 12 C 2.740296 0.000000 13 C 3.906417 1.536654 0.000000 14 H 4.658869 2.172267 1.092501 0.000000 15 H 4.532671 2.182102 1.094645 1.770088 0.000000 16 H 3.859251 2.188605 1.090499 1.768120 1.762682 17 H 2.351278 1.098174 2.174400 2.546142 3.086229 18 H 3.429636 1.092648 2.162169 2.447848 2.565149 19 O 3.417113 3.617751 4.533829 5.483091 4.335202 20 H 4.430237 2.842638 3.746624 4.179266 3.558268 21 H 4.729368 2.690791 2.876429 3.451517 2.243658 22 H 6.467164 4.939281 5.358432 5.831769 4.686138 23 H 5.629960 4.879304 5.680096 6.348841 5.206460 24 H 5.878728 4.801174 5.154012 5.901543 4.417175 16 17 18 19 20 16 H 0.000000 17 H 2.503801 0.000000 18 H 3.076266 1.753444 0.000000 19 O 4.887921 4.268333 3.801662 0.000000 20 H 4.673838 3.650520 2.089976 3.054005 0.000000 21 H 3.739990 3.768430 2.381374 3.156796 1.746728 22 H 6.223539 5.920161 4.360953 3.852353 2.485755 23 H 6.413444 5.718566 4.449294 2.680723 2.521207 24 H 5.774535 5.804541 4.602113 2.802955 3.073795 21 22 23 24 21 H 0.000000 22 H 2.490972 0.000000 23 H 3.073350 1.772702 0.000000 24 H 2.530810 1.771455 1.755385 0.000000 Stoichiometry C7H15NO Framework group C1[X(C7H15NO)] Deg. of freedom 66 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 3.243691 0.073114 -0.336498 2 6 0 1.876419 0.573202 0.119434 3 6 0 0.816120 -0.528511 0.111918 4 7 0 -0.488840 -0.128379 0.284011 5 6 0 -1.529643 -1.160242 0.397814 6 6 0 -2.695887 -0.961308 -0.569301 7 1 0 -3.389265 -1.800078 -0.475030 8 1 0 -3.262686 -0.050523 -0.375522 9 1 0 -2.339520 -0.924921 -1.603844 10 1 0 -1.035535 -2.107491 0.196420 11 1 0 -1.899821 -1.191916 1.432800 12 6 0 -0.850459 1.232269 0.703836 13 6 0 -1.231063 2.158047 -0.462090 14 1 0 -1.387128 3.177263 -0.100981 15 1 0 -0.438312 2.183018 -1.216524 16 1 0 -2.145344 1.828579 -0.956791 17 1 0 -1.687919 1.149677 1.409403 18 1 0 -0.020537 1.671928 1.262234 19 8 0 1.123832 -1.697035 -0.076848 20 1 0 1.948359 0.982747 1.133884 21 1 0 1.543541 1.401192 -0.512957 22 1 0 3.972034 0.886695 -0.306425 23 1 0 3.596798 -0.734825 0.303774 24 1 0 3.201494 -0.315829 -1.354403 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2621522 1.0943490 0.8132323 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 351 symmetry adapted cartesian basis functions of A symmetry. There are 333 symmetry adapted basis functions of A symmetry. 333 basis functions, 498 primitive gaussians, 351 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 486.2109102852 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 333 RedAO= T EigKep= 1.93D-05 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199662/Gau-1694600.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999879 -0.001317 0.004792 0.014715 Ang= -1.78 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -405.900067291 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0045 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 0.000154645 0.000547422 -0.000135876 2 6 -0.000387024 -0.000357244 -0.001230682 3 6 -0.001091445 -0.003406258 0.001713548 4 7 0.001367935 0.008218059 0.001358650 5 6 -0.001627407 -0.001863626 -0.000177432 6 6 0.001868317 -0.001769590 -0.001557510 7 1 0.000468094 -0.000429663 0.000143236 8 1 -0.000946633 0.001156094 0.000322025 9 1 0.000624601 0.001738520 0.000186047 10 1 0.000505401 0.000326173 0.000173054 11 1 -0.001216556 -0.001621499 -0.000273441 12 6 -0.000055147 -0.003189358 0.000575415 13 6 -0.000164632 0.000558364 -0.001355295 14 1 -0.000251338 0.000235689 0.000452947 15 1 0.000072911 0.001925354 0.001222243 16 1 -0.000312515 0.000241777 -0.000393462 17 1 -0.001062736 -0.002636603 -0.001592893 18 1 0.001747723 -0.000238057 0.001944215 19 8 -0.000192885 0.000693487 0.000111089 20 1 0.000348133 -0.000279012 -0.000589914 21 1 0.000075227 0.000408609 -0.000879474 22 1 0.000040085 -0.000019197 -0.000018451 23 1 -0.000006600 -0.000108895 -0.000116796 24 1 0.000041846 -0.000130547 0.000118758 ------------------------------------------------------------------- Cartesian Forces: Max 0.008218059 RMS 0.001458781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006523106 RMS 0.001313679 Search for a local minimum. Step number 12 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -1.72D-03 DEPred=-2.00D-03 R= 8.59D-01 TightC=F SS= 1.41D+00 RLast= 3.93D-01 DXNew= 2.7955D+00 1.1782D+00 Trust test= 8.59D-01 RLast= 3.93D-01 DXMaxT set to 1.66D+00 ITU= 1 0 0 1 1 0 -1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00245 0.00353 0.00397 0.00433 0.00474 Eigenvalues --- 0.00925 0.01119 0.01885 0.02863 0.03932 Eigenvalues --- 0.04074 0.05079 0.05338 0.05359 0.05417 Eigenvalues --- 0.05518 0.05567 0.05590 0.05627 0.05752 Eigenvalues --- 0.06010 0.09389 0.09538 0.09583 0.12357 Eigenvalues --- 0.12950 0.13239 0.15426 0.15619 0.15959 Eigenvalues --- 0.15991 0.16000 0.16001 0.16006 0.16101 Eigenvalues --- 0.16148 0.21366 0.21915 0.22856 0.24153 Eigenvalues --- 0.25380 0.29160 0.29573 0.29867 0.29929 Eigenvalues --- 0.31067 0.31661 0.32624 0.33495 0.33728 Eigenvalues --- 0.33884 0.34021 0.34182 0.34234 0.34441 Eigenvalues --- 0.34481 0.34521 0.34555 0.34752 0.34766 Eigenvalues --- 0.34827 0.35556 0.37874 0.51627 0.92868 Eigenvalues --- 3.27380 RFO step: Lambda=-1.18658635D-03 EMin= 2.45251738D-03 Quartic linear search produced a step of -0.06178. Iteration 1 RMS(Cart)= 0.05513310 RMS(Int)= 0.00135371 Iteration 2 RMS(Cart)= 0.00198910 RMS(Int)= 0.00016263 Iteration 3 RMS(Cart)= 0.00000182 RMS(Int)= 0.00016262 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88293 0.00001 -0.00002 -0.00008 -0.00010 2.88283 R2 2.06431 -0.00003 -0.00001 -0.00008 -0.00009 2.06421 R3 2.05919 0.00001 0.00003 -0.00027 -0.00024 2.05895 R4 2.06074 0.00013 0.00001 0.00061 0.00062 2.06136 R5 2.88953 0.00058 -0.00043 0.00169 0.00126 2.89079 R6 2.07183 -0.00042 -0.00004 -0.00104 -0.00107 2.07075 R7 2.06689 -0.00085 -0.00012 -0.00203 -0.00214 2.06475 R8 2.59976 0.00174 0.00018 0.00173 0.00191 2.60167 R9 2.31117 -0.00031 -0.00002 0.00003 0.00001 2.31117 R10 2.77794 -0.00116 0.00082 -0.00708 -0.00626 2.77168 R11 2.77628 -0.00029 0.00119 -0.00556 -0.00437 2.77191 R12 2.88764 -0.00052 -0.00038 -0.00084 -0.00122 2.88642 R13 2.05449 0.00010 -0.00022 -0.00054 -0.00076 2.05374 R14 2.07804 -0.00173 -0.00014 -0.00657 -0.00671 2.07132 R15 2.06421 0.00039 0.00006 0.00076 0.00082 2.06504 R16 2.06001 0.00100 -0.00042 0.00428 0.00386 2.06387 R17 2.06888 -0.00178 0.00013 -0.00628 -0.00615 2.06273 R18 2.90386 -0.00204 -0.00022 -0.00980 -0.01003 2.89383 R19 2.07525 -0.00323 -0.00068 -0.01201 -0.01269 2.06256 R20 2.06480 -0.00245 -0.00073 -0.00641 -0.00713 2.05767 R21 2.06453 0.00051 -0.00004 0.00108 0.00104 2.06557 R22 2.06858 -0.00221 -0.00027 -0.00780 -0.00807 2.06051 R23 2.06074 -0.00055 -0.00043 0.00007 -0.00036 2.06038 A1 1.92324 0.00004 0.00020 0.00010 0.00030 1.92354 A2 1.93678 0.00026 0.00008 0.00136 0.00144 1.93822 A3 1.94035 -0.00023 -0.00020 -0.00107 -0.00128 1.93907 A4 1.89650 -0.00009 -0.00007 0.00027 0.00020 1.89670 A5 1.89350 0.00003 0.00000 -0.00058 -0.00058 1.89292 A6 1.87188 -0.00002 -0.00001 -0.00010 -0.00010 1.87178 A7 1.96472 -0.00077 -0.00014 -0.00205 -0.00220 1.96252 A8 1.91789 -0.00010 -0.00028 -0.00215 -0.00245 1.91544 A9 1.92636 -0.00008 0.00051 -0.00042 0.00009 1.92645 A10 1.89568 0.00023 0.00043 -0.00519 -0.00477 1.89091 A11 1.90875 0.00069 -0.00051 0.00887 0.00837 1.91712 A12 1.84645 0.00008 -0.00001 0.00109 0.00109 1.84754 A13 2.03485 0.00652 0.00026 0.01795 0.01755 2.05240 A14 2.11145 -0.00312 -0.00053 -0.00710 -0.00829 2.10316 A15 2.13632 -0.00337 0.00019 -0.00866 -0.00913 2.12719 A16 2.06817 -0.00412 -0.00153 0.00030 -0.00195 2.06623 A17 2.13957 0.00364 0.00015 0.01522 0.01478 2.15435 A18 2.04171 0.00059 0.00127 0.00079 0.00139 2.04310 A19 1.98230 0.00364 0.00205 0.00568 0.00773 1.99003 A20 1.84987 -0.00049 0.00006 0.00384 0.00391 1.85378 A21 1.90861 -0.00207 -0.00174 -0.01097 -0.01271 1.89590 A22 1.92096 -0.00125 0.00016 -0.00234 -0.00219 1.91877 A23 1.92038 -0.00050 -0.00096 0.00262 0.00166 1.92204 A24 1.87785 0.00053 0.00037 0.00091 0.00129 1.87914 A25 1.90697 0.00072 0.00012 0.00502 0.00514 1.91211 A26 1.97479 -0.00166 -0.00008 -0.01103 -0.01110 1.96369 A27 1.93259 0.00026 -0.00035 0.00277 0.00242 1.93501 A28 1.87147 0.00039 0.00001 0.00361 0.00364 1.87511 A29 1.88988 -0.00049 0.00030 -0.00370 -0.00341 1.88647 A30 1.88542 0.00081 0.00003 0.00349 0.00352 1.88893 A31 1.98462 0.00440 0.00051 0.01675 0.01727 2.00190 A32 1.87722 -0.00167 -0.00358 -0.00562 -0.00913 1.86809 A33 1.90895 -0.00070 0.00393 -0.00371 0.00007 1.90902 A34 1.92188 -0.00133 -0.00122 -0.01149 -0.01259 1.90929 A35 1.91077 -0.00137 0.00034 0.00641 0.00673 1.91750 A36 1.85578 0.00042 -0.00026 -0.00391 -0.00422 1.85156 A37 1.92478 -0.00007 0.00055 -0.00040 0.00014 1.92493 A38 1.93617 0.00006 -0.00067 0.00579 0.00513 1.94130 A39 1.94963 -0.00010 -0.00035 -0.00719 -0.00754 1.94210 A40 1.88597 -0.00008 0.00043 -0.00208 -0.00165 1.88432 A41 1.88813 -0.00001 0.00029 0.00099 0.00127 1.88940 A42 1.87698 0.00020 -0.00024 0.00300 0.00278 1.87975 D1 -3.13132 0.00016 -0.00031 0.00848 0.00817 -3.12315 D2 -1.01607 -0.00014 -0.00004 -0.00104 -0.00109 -1.01715 D3 1.01376 -0.00014 0.00008 -0.00124 -0.00116 1.01260 D4 -1.02989 0.00024 -0.00022 0.00978 0.00955 -1.02034 D5 1.08536 -0.00006 0.00004 0.00025 0.00030 1.08566 D6 3.11519 -0.00006 0.00017 0.00006 0.00023 3.11541 D7 1.05188 0.00024 -0.00031 0.00984 0.00953 1.06142 D8 -3.11605 -0.00005 -0.00005 0.00032 0.00028 -3.11578 D9 -1.08623 -0.00006 0.00008 0.00013 0.00020 -1.08602 D10 -2.95268 -0.00039 0.00148 -0.01908 -0.01760 -2.97028 D11 0.15373 0.00035 -0.00045 0.04896 0.04851 0.20225 D12 1.20262 0.00008 0.00162 -0.01138 -0.00977 1.19285 D13 -1.97415 0.00082 -0.00031 0.05666 0.05635 -1.91780 D14 -0.80469 -0.00051 0.00167 -0.01460 -0.01293 -0.81762 D15 2.30172 0.00022 -0.00026 0.05344 0.05319 2.35491 D16 -3.05256 0.00050 -0.00271 0.02750 0.02469 -3.02786 D17 -0.19561 0.00101 -0.00292 0.09476 0.09191 -0.10371 D18 0.12476 -0.00026 -0.00072 -0.04164 -0.04242 0.08234 D19 2.98170 0.00026 -0.00093 0.02562 0.02479 3.00649 D20 -2.22758 0.00078 -0.00690 0.11074 0.10365 -2.12393 D21 -0.11645 0.00106 -0.00538 0.11382 0.10828 -0.00817 D22 1.90317 0.00041 -0.00575 0.11157 0.10565 2.00881 D23 1.18274 -0.00026 -0.00654 0.04486 0.03848 1.22122 D24 -2.98931 0.00002 -0.00502 0.04794 0.04311 -2.94621 D25 -0.96969 -0.00063 -0.00539 0.04569 0.04048 -0.92922 D26 1.69906 0.00002 0.00789 -0.07797 -0.07023 1.62883 D27 -2.45127 -0.00000 0.00423 -0.08572 -0.08170 -2.53297 D28 -0.44279 -0.00077 0.00386 -0.09524 -0.09147 -0.53426 D29 -1.72314 -0.00021 0.00724 -0.01178 -0.00439 -1.72754 D30 0.40971 -0.00023 0.00358 -0.01953 -0.01586 0.39385 D31 2.41819 -0.00099 0.00321 -0.02905 -0.02563 2.39256 D32 3.07258 0.00045 0.00320 0.00899 0.01219 3.08477 D33 -1.12705 0.00037 0.00325 0.00992 0.01315 -1.11390 D34 0.99251 0.00044 0.00298 0.00870 0.01166 1.00417 D35 1.00186 -0.00044 0.00161 0.00202 0.00364 1.00550 D36 3.08541 -0.00051 0.00166 0.00295 0.00461 3.09002 D37 -1.07821 -0.00045 0.00139 0.00172 0.00311 -1.07510 D38 -1.06462 -0.00002 0.00164 0.00072 0.00238 -1.06224 D39 1.01893 -0.00010 0.00169 0.00165 0.00334 1.02228 D40 3.13850 -0.00003 0.00142 0.00043 0.00185 3.14035 D41 -3.03838 -0.00060 -0.00182 -0.05742 -0.05929 -3.09768 D42 -0.94953 -0.00071 -0.00135 -0.05655 -0.05795 -1.00748 D43 1.14444 -0.00048 -0.00232 -0.05364 -0.05603 1.08841 D44 1.13682 -0.00051 0.00325 -0.05331 -0.05005 1.08677 D45 -3.05751 -0.00061 0.00372 -0.05244 -0.04871 -3.10622 D46 -0.96354 -0.00038 0.00275 -0.04953 -0.04678 -1.01033 D47 -0.89754 0.00055 0.00406 -0.04568 -0.04157 -0.93911 D48 1.19132 0.00045 0.00453 -0.04481 -0.04023 1.15109 D49 -2.99790 0.00068 0.00356 -0.04190 -0.03830 -3.03620 Item Value Threshold Converged? Maximum Force 0.006523 0.000450 NO RMS Force 0.001314 0.000300 NO Maximum Displacement 0.185441 0.001800 NO RMS Displacement 0.055707 0.001200 NO Predicted change in Energy=-6.652369D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043149 -0.681119 0.337044 2 6 0 0.037765 -0.046823 1.722092 3 6 0 1.479243 0.108128 2.210180 4 7 0 1.672023 0.474557 3.523188 5 6 0 3.037010 0.769441 3.971615 6 6 0 3.512628 -0.103310 5.131411 7 1 0 4.552303 0.136625 5.367320 8 1 0 2.926585 0.052574 6.039736 9 1 0 3.460260 -1.161476 4.868689 10 1 0 3.679196 0.619933 3.107696 11 1 0 3.093389 1.828435 4.248713 12 6 0 0.578117 0.841987 4.428705 13 6 0 0.030030 -0.312931 5.271789 14 1 0 -0.807678 0.029502 5.884769 15 1 0 -0.325937 -1.127971 4.640983 16 1 0 0.795627 -0.716862 5.934714 17 1 0 0.958256 1.623862 5.088592 18 1 0 -0.228207 1.296712 3.855374 19 8 0 2.416085 -0.058131 1.441763 20 1 0 -0.428286 0.944741 1.703003 21 1 0 -0.536963 -0.632983 2.443147 22 1 0 -1.084797 -0.757165 0.017075 23 1 0 0.504871 -0.090584 -0.396485 24 1 0 0.391978 -1.681401 0.337177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525528 0.000000 3 C 2.539533 1.529738 0.000000 4 N 3.798541 2.487284 1.376744 0.000000 5 C 4.980122 3.836941 2.442668 1.466708 0.000000 6 C 5.996947 4.868400 3.565523 2.511601 1.527427 7 H 6.862257 5.805377 4.405911 3.436720 2.155125 8 H 6.471346 5.195884 4.094311 2.843415 2.191624 9 H 5.748081 4.780900 3.550211 2.772142 2.170788 10 H 4.819243 3.952782 2.430488 2.054875 1.086790 11 H 5.606861 4.386028 3.117778 2.092762 1.096098 12 C 4.409934 2.899607 2.504482 1.466832 2.502069 13 C 4.949002 3.559666 3.413350 2.524655 3.450204 14 H 5.645064 4.248351 4.328833 3.453123 4.357671 15 H 4.336305 3.133861 3.270385 2.794531 3.918882 16 H 5.660277 4.332377 3.875576 2.828959 3.329662 17 H 5.375217 3.869343 3.294560 2.069022 2.509758 18 H 4.040385 2.535097 2.652316 2.096941 3.309557 19 O 2.767011 2.394811 1.223021 2.273700 2.733235 20 H 2.158146 1.095795 2.143785 2.818766 4.145553 21 H 2.163756 1.092619 2.160696 2.696804 4.132347 22 H 1.092334 2.161438 3.483208 4.627096 5.912546 23 H 1.089551 2.169901 2.789908 4.128615 5.121686 24 H 1.090826 2.171475 2.809395 4.054298 5.119762 6 7 8 9 10 6 C 0.000000 7 H 1.092771 0.000000 8 H 1.092154 1.761298 0.000000 9 H 1.091550 1.768123 1.769202 0.000000 10 H 2.155517 2.470184 3.079802 2.514448 0.000000 11 H 2.164845 2.498386 2.527700 3.075472 1.762262 12 C 3.162077 4.143994 2.955316 3.537541 3.378027 13 C 3.491724 4.545568 3.018835 3.556543 4.343956 14 H 4.387509 5.385966 3.737548 4.546004 5.309688 15 H 4.003127 5.091562 3.732170 3.793187 4.631116 16 H 2.898936 3.893969 2.268048 2.904197 4.253707 17 H 3.083791 3.899582 2.692199 3.750532 3.512170 18 H 4.193111 5.146364 4.033860 4.546899 4.035450 19 O 3.849410 4.473406 4.627550 3.748533 2.197852 20 H 5.327588 6.235908 5.555031 5.438613 4.353168 21 H 4.889428 5.919774 5.040001 4.705354 4.448306 22 H 6.907986 7.823099 7.281435 6.660268 5.843284 23 H 6.293203 7.046615 6.878236 6.132144 4.781261 24 H 5.934097 6.776124 6.476887 5.497206 4.876240 11 12 13 14 15 11 H 0.000000 12 C 2.707779 0.000000 13 C 3.875087 1.531348 0.000000 14 H 4.596864 2.168106 1.093051 0.000000 15 H 4.537179 2.177868 1.090375 1.766019 0.000000 16 H 3.821104 2.178390 1.090307 1.769221 1.760868 17 H 2.303483 1.091459 2.155535 2.508866 3.069542 18 H 3.386805 1.088872 2.159599 2.461717 2.550650 19 O 3.449180 3.620796 4.519655 5.490049 4.347212 20 H 4.434382 2.907380 3.811565 4.297531 3.596990 21 H 4.743217 2.713187 2.902607 3.515244 2.262748 22 H 6.484545 4.978459 5.390009 5.926675 4.700414 23 H 5.653399 4.915029 5.692472 6.418049 5.209846 24 H 5.909034 4.810690 5.133625 5.928081 4.398231 16 17 18 19 20 16 H 0.000000 17 H 2.494265 0.000000 18 H 3.070239 1.742283 0.000000 19 O 4.821454 4.272437 3.827975 0.000000 20 H 4.708106 3.721010 2.190118 3.027283 0.000000 21 H 3.738165 3.785156 2.411107 3.170760 1.746092 22 H 6.209353 5.963525 4.436744 3.843768 2.483917 23 H 6.368739 5.764629 4.532140 2.651970 2.520025 24 H 5.694355 5.815615 4.650967 2.819951 3.071634 21 22 23 24 21 H 0.000000 22 H 2.490254 0.000000 23 H 3.072966 1.772683 0.000000 24 H 2.529273 1.771311 1.755479 0.000000 Stoichiometry C7H15NO Framework group C1[X(C7H15NO)] Deg. of freedom 66 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 3.241530 0.047703 -0.345984 2 6 0 1.890464 0.567507 0.135329 3 6 0 0.804778 -0.509657 0.102143 4 7 0 -0.495737 -0.111049 0.314731 5 6 0 -1.531193 -1.143255 0.431414 6 6 0 -2.655226 -1.015176 -0.594830 7 1 0 -3.351990 -1.849154 -0.480161 8 1 0 -3.227000 -0.092302 -0.475753 9 1 0 -2.258563 -1.042316 -1.611394 10 1 0 -1.024332 -2.096764 0.308830 11 1 0 -1.942506 -1.113320 1.446970 12 6 0 -0.870662 1.255932 0.692079 13 6 0 -1.227479 2.169381 -0.484067 14 1 0 -1.451129 3.177805 -0.126545 15 1 0 -0.402761 2.239445 -1.193891 16 1 0 -2.098710 1.797318 -1.023783 17 1 0 -1.727432 1.178593 1.363828 18 1 0 -0.067995 1.702308 1.276986 19 8 0 1.099919 -1.683275 -0.074753 20 1 0 1.980205 0.935061 1.163734 21 1 0 1.578519 1.427050 -0.462745 22 1 0 3.992207 0.839228 -0.289713 23 1 0 3.575683 -0.793709 0.260225 24 1 0 3.183340 -0.300310 -1.378167 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2340696 1.0988553 0.8155895 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 351 symmetry adapted cartesian basis functions of A symmetry. There are 333 symmetry adapted basis functions of A symmetry. 333 basis functions, 498 primitive gaussians, 351 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 486.1947766137 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 333 RedAO= T EigKep= 1.89D-05 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199662/Gau-1694600.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999985 0.004932 0.002205 -0.000255 Ang= 0.62 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -405.900715550 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0045 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 0.000186042 -0.000042223 -0.000213883 2 6 0.000216661 -0.001433172 0.000990954 3 6 -0.000337759 0.004225469 0.000315562 4 7 -0.000590161 0.002179987 0.000133342 5 6 -0.000111177 -0.001825721 -0.000737058 6 6 0.000725221 0.000347012 0.000371178 7 1 0.000082033 -0.000000564 0.000086531 8 1 0.000238438 0.000261270 -0.000096828 9 1 0.000019966 -0.000177629 -0.000245007 10 1 0.000404114 0.000246860 -0.000113624 11 1 -0.000312384 0.000127225 0.000511910 12 6 0.000469991 -0.002682445 -0.001103868 13 6 0.000265834 0.000083960 0.000112938 14 1 0.000074411 0.000298674 0.000167765 15 1 -0.000497879 -0.000438835 -0.000270274 16 1 -0.000510381 -0.000183667 0.000042859 17 1 0.000298635 0.000831589 0.000479496 18 1 -0.001078518 0.000290343 -0.000294954 19 8 0.000396613 -0.002325670 -0.000310612 20 1 0.000466164 0.000383832 0.000250794 21 1 -0.000309977 -0.000039626 -0.000229374 22 1 -0.000026094 -0.000043965 0.000066729 23 1 0.000005951 -0.000022179 0.000092725 24 1 -0.000075746 -0.000060526 -0.000007299 ------------------------------------------------------------------- Cartesian Forces: Max 0.004225469 RMS 0.000834560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002258515 RMS 0.000559886 Search for a local minimum. Step number 13 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 13 DE= -6.48D-04 DEPred=-6.65D-04 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 3.24D-01 DXNew= 2.7955D+00 9.7236D-01 Trust test= 9.74D-01 RLast= 3.24D-01 DXMaxT set to 1.66D+00 ITU= 1 1 0 0 1 1 0 -1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00187 0.00354 0.00397 0.00433 0.00473 Eigenvalues --- 0.00938 0.01012 0.01851 0.03687 0.03876 Eigenvalues --- 0.04173 0.05008 0.05322 0.05359 0.05439 Eigenvalues --- 0.05459 0.05566 0.05590 0.05622 0.05734 Eigenvalues --- 0.05984 0.09377 0.09624 0.09713 0.12368 Eigenvalues --- 0.12932 0.13277 0.15463 0.15639 0.15948 Eigenvalues --- 0.15990 0.16000 0.16001 0.16013 0.16084 Eigenvalues --- 0.16151 0.21496 0.21915 0.22737 0.24399 Eigenvalues --- 0.25768 0.29197 0.29462 0.29868 0.29878 Eigenvalues --- 0.31058 0.31928 0.32714 0.33516 0.33743 Eigenvalues --- 0.33953 0.34011 0.34218 0.34422 0.34445 Eigenvalues --- 0.34485 0.34521 0.34560 0.34751 0.34788 Eigenvalues --- 0.34831 0.37176 0.39071 0.53007 0.93012 Eigenvalues --- 3.25235 RFO step: Lambda=-5.82958818D-04 EMin= 1.87330785D-03 Quartic linear search produced a step of 0.09296. Iteration 1 RMS(Cart)= 0.08448235 RMS(Int)= 0.00283554 Iteration 2 RMS(Cart)= 0.00377016 RMS(Int)= 0.00011128 Iteration 3 RMS(Cart)= 0.00000458 RMS(Int)= 0.00011121 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88283 0.00012 -0.00001 0.00014 0.00013 2.88296 R2 2.06421 0.00001 -0.00001 -0.00003 -0.00004 2.06418 R3 2.05895 -0.00007 -0.00002 -0.00029 -0.00032 2.05864 R4 2.06136 0.00002 0.00006 0.00037 0.00043 2.06179 R5 2.89079 -0.00061 0.00012 -0.00155 -0.00144 2.88935 R6 2.07075 0.00014 -0.00010 0.00137 0.00127 2.07202 R7 2.06475 0.00003 -0.00020 -0.00147 -0.00167 2.06308 R8 2.60167 -0.00116 0.00018 -0.00334 -0.00316 2.59851 R9 2.31117 0.00081 0.00000 0.00101 0.00101 2.31219 R10 2.77168 0.00070 -0.00058 -0.00123 -0.00182 2.76986 R11 2.77191 -0.00026 -0.00041 -0.00154 -0.00194 2.76997 R12 2.88642 0.00017 -0.00011 0.00072 0.00060 2.88702 R13 2.05374 0.00030 -0.00007 0.00026 0.00019 2.05393 R14 2.07132 0.00024 -0.00062 0.00001 -0.00061 2.07071 R15 2.06504 0.00010 0.00008 0.00041 0.00048 2.06552 R16 2.06387 -0.00017 0.00036 -0.00028 0.00007 2.06395 R17 2.06273 0.00023 -0.00057 0.00081 0.00024 2.06297 R18 2.89383 0.00045 -0.00093 -0.00029 -0.00122 2.89261 R19 2.06256 0.00099 -0.00118 0.00171 0.00053 2.06309 R20 2.05767 0.00107 -0.00066 0.00082 0.00015 2.05782 R21 2.06557 0.00013 0.00010 0.00023 0.00032 2.06589 R22 2.06051 0.00065 -0.00075 0.00188 0.00113 2.06164 R23 2.06038 -0.00026 -0.00003 -0.00147 -0.00150 2.05888 A1 1.92354 -0.00007 0.00003 -0.00000 0.00002 1.92356 A2 1.93822 -0.00005 0.00013 0.00021 0.00035 1.93856 A3 1.93907 0.00006 -0.00012 -0.00041 -0.00053 1.93855 A4 1.89670 0.00008 0.00002 0.00087 0.00089 1.89759 A5 1.89292 -0.00003 -0.00005 -0.00106 -0.00112 1.89181 A6 1.87178 0.00003 -0.00001 0.00039 0.00038 1.87216 A7 1.96252 -0.00002 -0.00020 -0.00085 -0.00107 1.96144 A8 1.91544 0.00043 -0.00023 0.00076 0.00051 1.91595 A9 1.92645 -0.00030 0.00001 -0.00019 -0.00019 1.92626 A10 1.89091 -0.00059 -0.00044 -0.00858 -0.00902 1.88188 A11 1.91712 0.00045 0.00078 0.00763 0.00841 1.92553 A12 1.84754 0.00003 0.00010 0.00118 0.00130 1.84884 A13 2.05240 -0.00099 0.00163 -0.00074 0.00076 2.05316 A14 2.10316 -0.00003 -0.00077 -0.00163 -0.00253 2.10064 A15 2.12719 0.00106 -0.00085 0.00314 0.00216 2.12935 A16 2.06623 -0.00064 -0.00018 0.00498 0.00413 2.07035 A17 2.15435 -0.00155 0.00137 0.00156 0.00227 2.15662 A18 2.04310 0.00226 0.00013 0.00419 0.00365 2.04675 A19 1.99003 0.00213 0.00072 0.00568 0.00639 1.99642 A20 1.85378 -0.00039 0.00036 0.00058 0.00093 1.85471 A21 1.89590 -0.00083 -0.00118 -0.00656 -0.00774 1.88816 A22 1.91877 -0.00067 -0.00020 0.00110 0.00088 1.91966 A23 1.92204 -0.00067 0.00015 -0.00561 -0.00545 1.91660 A24 1.87914 0.00035 0.00012 0.00508 0.00521 1.88435 A25 1.91211 0.00010 0.00048 0.00413 0.00462 1.91672 A26 1.96369 -0.00009 -0.00103 -0.00336 -0.00440 1.95930 A27 1.93501 -0.00020 0.00022 -0.00344 -0.00322 1.93179 A28 1.87511 -0.00009 0.00034 -0.00015 0.00020 1.87531 A29 1.88647 0.00003 -0.00032 0.00146 0.00115 1.88762 A30 1.88893 0.00025 0.00033 0.00160 0.00191 1.89084 A31 2.00190 0.00133 0.00161 0.00323 0.00481 2.00670 A32 1.86809 -0.00061 -0.00085 -0.00785 -0.00868 1.85941 A33 1.90902 0.00000 0.00001 0.00621 0.00616 1.91518 A34 1.90929 0.00005 -0.00117 -0.00207 -0.00323 1.90606 A35 1.91750 -0.00099 0.00063 0.00162 0.00219 1.91969 A36 1.85156 0.00015 -0.00039 -0.00180 -0.00218 1.84938 A37 1.92493 -0.00053 0.00001 -0.00262 -0.00261 1.92232 A38 1.94130 0.00017 0.00048 0.00385 0.00433 1.94562 A39 1.94210 0.00074 -0.00070 0.00115 0.00045 1.94255 A40 1.88432 0.00005 -0.00015 0.00002 -0.00013 1.88419 A41 1.88940 -0.00021 0.00012 -0.00082 -0.00071 1.88869 A42 1.87975 -0.00025 0.00026 -0.00170 -0.00144 1.87831 D1 -3.12315 0.00026 0.00076 0.00933 0.01009 -3.11305 D2 -1.01715 -0.00021 -0.00010 -0.00158 -0.00168 -1.01884 D3 1.01260 -0.00009 -0.00011 0.00020 0.00009 1.01269 D4 -1.02034 0.00028 0.00089 0.01057 0.01145 -1.00888 D5 1.08566 -0.00019 0.00003 -0.00035 -0.00032 1.08533 D6 3.11541 -0.00007 0.00002 0.00143 0.00145 3.11686 D7 1.06142 0.00031 0.00089 0.01093 0.01182 1.07323 D8 -3.11578 -0.00015 0.00003 0.00002 0.00004 -3.11574 D9 -1.08602 -0.00004 0.00002 0.00179 0.00181 -1.08421 D10 -2.97028 0.00075 -0.00164 0.01980 0.01816 -2.95213 D11 0.20225 -0.00058 0.00451 -0.00792 -0.00340 0.19885 D12 1.19285 0.00063 -0.00091 0.02529 0.02435 1.21719 D13 -1.91780 -0.00070 0.00524 -0.00244 0.00279 -1.91501 D14 -0.81762 0.00067 -0.00120 0.02455 0.02334 -0.79428 D15 2.35491 -0.00066 0.00494 -0.00318 0.00179 2.35670 D16 -3.02786 -0.00047 0.00230 -0.01222 -0.00995 -3.03782 D17 -0.10371 0.00017 0.00854 0.04735 0.05589 -0.04782 D18 0.08234 0.00086 -0.00394 0.01582 0.01189 0.09423 D19 3.00649 0.00150 0.00230 0.07540 0.07773 3.08422 D20 -2.12393 0.00024 0.00963 0.13346 0.14310 -1.98083 D21 -0.00817 0.00044 0.01006 0.13871 0.14880 0.14062 D22 2.00881 0.00025 0.00982 0.14174 0.15157 2.16039 D23 1.22122 0.00009 0.00358 0.07803 0.08159 1.30281 D24 -2.94621 0.00029 0.00401 0.08328 0.08728 -2.85892 D25 -0.92922 0.00010 0.00376 0.08631 0.09006 -0.83916 D26 1.62883 -0.00064 -0.00653 -0.08236 -0.08888 1.53994 D27 -2.53297 -0.00017 -0.00759 -0.08864 -0.09623 -2.62921 D28 -0.53426 -0.00030 -0.00850 -0.09179 -0.10032 -0.63459 D29 -1.72754 -0.00034 -0.00041 -0.02343 -0.02381 -1.75135 D30 0.39385 0.00014 -0.00147 -0.02970 -0.03116 0.36269 D31 2.39256 0.00000 -0.00238 -0.03286 -0.03525 2.35731 D32 3.08477 0.00015 0.00113 0.00934 0.01048 3.09524 D33 -1.11390 0.00006 0.00122 0.00979 0.01101 -1.10289 D34 1.00417 0.00017 0.00108 0.00703 0.00812 1.01230 D35 1.00550 -0.00029 0.00034 0.00404 0.00437 1.00987 D36 3.09002 -0.00039 0.00043 0.00449 0.00491 3.09493 D37 -1.07510 -0.00027 0.00029 0.00173 0.00202 -1.07307 D38 -1.06224 0.00010 0.00022 0.00055 0.00077 -1.06147 D39 1.02228 -0.00000 0.00031 0.00100 0.00131 1.02359 D40 3.14035 0.00012 0.00017 -0.00176 -0.00158 3.13877 D41 -3.09768 -0.00010 -0.00551 -0.05156 -0.05708 3.12843 D42 -1.00748 -0.00027 -0.00539 -0.05076 -0.05616 -1.06364 D43 1.08841 0.00003 -0.00521 -0.04953 -0.05475 1.03366 D44 1.08677 -0.00025 -0.00465 -0.04208 -0.04673 1.04004 D45 -3.10622 -0.00042 -0.00453 -0.04128 -0.04581 3.13116 D46 -1.01033 -0.00012 -0.00435 -0.04006 -0.04440 -1.05473 D47 -0.93911 0.00009 -0.00386 -0.03964 -0.04349 -0.98260 D48 1.15109 -0.00007 -0.00374 -0.03884 -0.04257 1.10852 D49 -3.03620 0.00022 -0.00356 -0.03762 -0.04117 -3.07737 Item Value Threshold Converged? Maximum Force 0.002259 0.000450 NO RMS Force 0.000560 0.000300 NO Maximum Displacement 0.329182 0.001800 NO RMS Displacement 0.084976 0.001200 NO Predicted change in Energy=-3.326643D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022584 -0.738582 0.384338 2 6 0 0.047657 -0.035061 1.736216 3 6 0 1.483960 0.124602 2.235532 4 7 0 1.665502 0.533608 3.535753 5 6 0 3.026460 0.821140 3.997850 6 6 0 3.547849 -0.142389 5.062639 7 1 0 4.580131 0.110567 5.317814 8 1 0 2.962435 -0.097421 5.983592 9 1 0 3.530536 -1.169970 4.694493 10 1 0 3.661964 0.780732 3.117034 11 1 0 3.047306 1.846825 4.382887 12 6 0 0.563076 0.876565 4.438870 13 6 0 -0.014360 -0.299917 5.229760 14 1 0 -0.818658 0.045392 5.884740 15 1 0 -0.424514 -1.063591 4.567344 16 1 0 0.747932 -0.773848 5.847287 17 1 0 0.952491 1.621274 5.135765 18 1 0 -0.228457 1.374024 3.880454 19 8 0 2.426804 -0.098113 1.488182 20 1 0 -0.393322 0.965688 1.656990 21 1 0 -0.553219 -0.569709 2.474445 22 1 0 -1.059646 -0.807887 0.048404 23 1 0 0.553372 -0.200458 -0.367627 24 1 0 0.387630 -1.747728 0.445531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525598 0.000000 3 C 2.538046 1.528978 0.000000 4 N 3.794669 2.485787 1.375070 0.000000 5 C 4.978641 3.836839 2.443407 1.465748 0.000000 6 C 5.915229 4.829902 3.510478 2.516264 1.527747 7 H 6.800385 5.778614 4.368860 3.442350 2.158962 8 H 6.377544 5.151701 4.035237 2.841153 2.188841 9 H 5.602517 4.708489 3.451215 2.779067 2.168853 10 H 4.832374 3.954161 2.439520 2.054813 1.086892 11 H 5.665417 4.420888 3.165634 2.086039 1.095773 12 C 4.403513 2.898457 2.503632 1.465805 2.503165 13 C 4.865244 3.504118 3.374993 2.527124 3.467125 14 H 5.612733 4.238776 4.315674 3.453570 4.352824 15 H 4.214821 3.048951 3.239046 2.825489 3.973129 16 H 5.517132 4.235220 3.793906 2.809726 3.340074 17 H 5.394048 3.888329 3.306636 2.061903 2.497281 18 H 4.090026 2.580604 2.683132 2.100524 3.303627 19 O 2.761915 2.392872 1.223556 2.274027 2.739169 20 H 2.159080 1.096466 2.136895 2.820495 4.146736 21 H 2.163016 1.091734 2.165467 2.695627 4.131504 22 H 1.092315 2.161502 3.481809 4.624677 5.911693 23 H 1.089383 2.170083 2.783540 4.124568 5.120275 24 H 1.091052 2.171331 2.812768 4.048076 5.116784 6 7 8 9 10 6 C 0.000000 7 H 1.093027 0.000000 8 H 1.092193 1.761664 0.000000 9 H 1.091675 1.769167 1.770558 0.000000 10 H 2.156514 2.477012 3.078578 2.512149 0.000000 11 H 2.160920 2.497646 2.519831 3.071101 1.765429 12 C 3.215000 4.182826 3.015251 3.613789 3.370392 13 C 3.569604 4.613632 3.077430 3.689145 4.375702 14 H 4.447190 5.428865 3.785081 4.670041 5.317602 15 H 4.107749 5.195029 3.796139 3.958523 4.712136 16 H 2.975558 3.968410 2.319516 3.037883 4.285158 17 H 3.138748 3.933847 2.777156 3.825190 3.481814 18 H 4.237636 5.175409 4.095136 4.611356 4.008763 19 O 3.746391 4.398460 4.527207 3.556337 2.225118 20 H 5.325327 6.234429 5.577704 5.402233 4.314079 21 H 4.868276 5.907522 4.989689 4.686789 4.472626 22 H 6.842109 7.772858 7.204745 6.541179 5.850966 23 H 6.201456 6.973935 6.793540 5.952187 4.771681 24 H 5.820807 6.691000 6.326394 5.316517 4.924562 11 12 13 14 15 11 H 0.000000 12 C 2.667572 0.000000 13 C 3.833991 1.530701 0.000000 14 H 4.521769 2.165774 1.093222 0.000000 15 H 4.534101 2.180835 1.090972 1.766557 0.000000 16 H 3.781469 2.177538 1.089513 1.768265 1.759783 17 H 2.237398 1.091741 2.152814 2.486229 3.070463 18 H 3.347627 1.088953 2.160681 2.476038 2.540123 19 O 3.542192 3.623539 4.472069 5.466565 4.306204 20 H 4.477146 2.943042 3.809206 4.347611 3.548113 21 H 4.737676 2.682683 2.820446 3.475474 2.154231 22 H 6.534699 4.974615 5.310095 5.903302 4.570514 23 H 5.742687 4.925697 5.626984 6.405857 5.104430 24 H 5.957975 4.781679 5.014639 5.852812 4.256403 16 17 18 19 20 16 H 0.000000 17 H 2.506933 0.000000 18 H 3.071665 1.741143 0.000000 19 O 4.719853 4.293571 3.865303 0.000000 20 H 4.678358 3.787199 2.266651 3.018820 0.000000 21 H 3.620874 3.761674 2.420833 3.174217 1.746781 22 H 6.074170 5.985880 4.487340 3.838238 2.485379 23 H 6.244340 5.810794 4.597439 2.638986 2.520952 24 H 5.500657 5.802374 4.682264 2.822513 3.072482 21 22 23 24 21 H 0.000000 22 H 2.489754 0.000000 23 H 3.072176 1.773099 0.000000 24 H 2.527730 1.770767 1.755773 0.000000 Stoichiometry C7H15NO Framework group C1[X(C7H15NO)] Deg. of freedom 66 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 3.210320 -0.013384 -0.366669 2 6 0 1.885874 0.531892 0.158657 3 6 0 0.773578 -0.516894 0.133777 4 7 0 -0.512452 -0.088372 0.364674 5 6 0 -1.576736 -1.089900 0.477176 6 6 0 -2.607518 -1.044259 -0.649507 7 1 0 -3.336047 -1.848427 -0.518102 8 1 0 -3.159517 -0.101994 -0.667319 9 1 0 -2.124724 -1.177864 -1.619463 10 1 0 -1.083369 -2.058275 0.490359 11 1 0 -2.075709 -0.951629 1.442901 12 6 0 -0.858761 1.298833 0.687653 13 6 0 -1.120331 2.198322 -0.522945 14 1 0 -1.383535 3.206714 -0.192789 15 1 0 -0.239818 2.272997 -1.162741 16 1 0 -1.938614 1.814794 -1.131516 17 1 0 -1.757437 1.258797 1.306262 18 1 0 -0.082712 1.735034 1.314786 19 8 0 1.037351 -1.693177 -0.075679 20 1 0 2.007835 0.867235 1.195435 21 1 0 1.586843 1.415317 -0.408814 22 1 0 3.985045 0.754275 -0.306226 23 1 0 3.532193 -0.881068 0.208029 24 1 0 3.119371 -0.329538 -1.406942 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1786687 1.1194511 0.8276827 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 351 symmetry adapted cartesian basis functions of A symmetry. There are 333 symmetry adapted basis functions of A symmetry. 333 basis functions, 498 primitive gaussians, 351 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 486.7022949825 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 333 RedAO= T EigKep= 1.90D-05 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199662/Gau-1694600.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999919 0.007314 0.004831 0.009263 Ang= 1.46 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -405.901023597 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0044 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 0.000002562 -0.000198135 -0.000156006 2 6 0.000056548 0.000910257 0.000049195 3 6 -0.000051416 -0.000898046 0.000774510 4 7 -0.001144410 0.001668395 -0.000276580 5 6 0.000220133 -0.000204106 -0.000590659 6 6 0.000152118 -0.000543599 -0.000026232 7 1 -0.000041176 0.000055751 -0.000205207 8 1 0.000035573 0.000076223 -0.000042084 9 1 0.000121176 -0.000100461 0.000039266 10 1 0.000778864 0.000017765 -0.000030831 11 1 -0.000110551 0.000013021 -0.000137427 12 6 0.001382653 -0.001244175 0.000102334 13 6 -0.000249431 -0.000238754 -0.000069155 14 1 -0.000019347 0.000104870 -0.000038911 15 1 -0.000306646 -0.000104405 0.000251619 16 1 0.000252851 -0.000145441 0.000487708 17 1 -0.000298457 0.000535577 0.000475878 18 1 -0.001362553 0.000216793 -0.001044372 19 8 0.000790026 -0.000017978 0.000309161 20 1 -0.000122445 0.000070449 0.000267856 21 1 0.000031160 -0.000017327 -0.000215664 22 1 -0.000059346 0.000014083 0.000031197 23 1 -0.000021206 -0.000013059 0.000060554 24 1 -0.000036680 0.000042302 -0.000016152 ------------------------------------------------------------------- Cartesian Forces: Max 0.001668395 RMS 0.000479045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002035686 RMS 0.000434054 Search for a local minimum. Step number 14 out of a maximum of 124 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 13 14 DE= -3.08D-04 DEPred=-3.33D-04 R= 9.26D-01 TightC=F SS= 1.41D+00 RLast= 3.89D-01 DXNew= 2.7955D+00 1.1670D+00 Trust test= 9.26D-01 RLast= 3.89D-01 DXMaxT set to 1.66D+00 ITU= 1 1 1 0 0 1 1 0 -1 0 1 1 1 0 Eigenvalues --- 0.00189 0.00352 0.00397 0.00433 0.00511 Eigenvalues --- 0.00924 0.00930 0.01810 0.03810 0.03918 Eigenvalues --- 0.04326 0.04966 0.05321 0.05371 0.05433 Eigenvalues --- 0.05459 0.05575 0.05589 0.05625 0.05732 Eigenvalues --- 0.05986 0.09374 0.09648 0.09750 0.12341 Eigenvalues --- 0.12853 0.13593 0.15482 0.15644 0.15941 Eigenvalues --- 0.15990 0.16000 0.16005 0.16010 0.16105 Eigenvalues --- 0.16187 0.21651 0.21955 0.22883 0.24723 Eigenvalues --- 0.26698 0.29221 0.29444 0.29859 0.29873 Eigenvalues --- 0.31104 0.31983 0.32754 0.33530 0.33756 Eigenvalues --- 0.33948 0.34040 0.34225 0.34400 0.34448 Eigenvalues --- 0.34490 0.34522 0.34572 0.34751 0.34787 Eigenvalues --- 0.34833 0.37068 0.39275 0.52431 0.92890 Eigenvalues --- 3.22126 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 RFO step: Lambda=-4.12052743D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.51471 -0.51471 Iteration 1 RMS(Cart)= 0.06041573 RMS(Int)= 0.00138517 Iteration 2 RMS(Cart)= 0.00210898 RMS(Int)= 0.00016809 Iteration 3 RMS(Cart)= 0.00000192 RMS(Int)= 0.00016809 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016809 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88296 0.00015 0.00007 0.00045 0.00052 2.88349 R2 2.06418 0.00005 -0.00002 0.00015 0.00013 2.06430 R3 2.05864 -0.00006 -0.00016 -0.00039 -0.00056 2.05808 R4 2.06179 -0.00005 0.00022 0.00003 0.00025 2.06204 R5 2.88935 0.00005 -0.00074 0.00157 0.00083 2.89018 R6 2.07202 0.00009 0.00065 -0.00048 0.00017 2.07219 R7 2.06308 -0.00015 -0.00086 0.00026 -0.00060 2.06248 R8 2.59851 -0.00109 -0.00163 -0.00152 -0.00314 2.59536 R9 2.31219 0.00042 0.00052 0.00112 0.00164 2.31383 R10 2.76986 0.00063 -0.00093 -0.00108 -0.00201 2.76785 R11 2.76997 0.00035 -0.00100 -0.00376 -0.00476 2.76521 R12 2.88702 0.00025 0.00031 0.00022 0.00053 2.88755 R13 2.05393 0.00048 0.00010 -0.00031 -0.00021 2.05372 R14 2.07071 -0.00004 -0.00032 -0.00203 -0.00235 2.06836 R15 2.06552 -0.00007 0.00025 -0.00017 0.00007 2.06560 R16 2.06395 -0.00005 0.00004 -0.00024 -0.00020 2.06374 R17 2.06297 0.00008 0.00012 -0.00107 -0.00095 2.06202 R18 2.89261 0.00075 -0.00063 -0.00155 -0.00218 2.89043 R19 2.06309 0.00056 0.00027 0.00101 0.00129 2.06438 R20 2.05782 0.00162 0.00008 -0.00058 -0.00050 2.05733 R21 2.06589 0.00002 0.00017 0.00001 0.00017 2.06606 R22 2.06164 0.00004 0.00058 -0.00073 -0.00015 2.06149 R23 2.05888 0.00052 -0.00077 -0.00101 -0.00178 2.05710 A1 1.92356 -0.00008 0.00001 -0.00084 -0.00083 1.92274 A2 1.93856 -0.00003 0.00018 -0.00015 0.00003 1.93859 A3 1.93855 0.00004 -0.00027 0.00055 0.00028 1.93883 A4 1.89759 0.00005 0.00046 0.00054 0.00100 1.89859 A5 1.89181 0.00001 -0.00057 -0.00026 -0.00083 1.89097 A6 1.87216 0.00001 0.00020 0.00019 0.00038 1.87254 A7 1.96144 0.00025 -0.00055 0.00028 -0.00028 1.96116 A8 1.91595 0.00009 0.00026 0.00181 0.00205 1.91800 A9 1.92626 -0.00019 -0.00010 -0.00420 -0.00431 1.92195 A10 1.88188 -0.00013 -0.00464 -0.00251 -0.00715 1.87473 A11 1.92553 -0.00001 0.00433 0.00455 0.00889 1.93442 A12 1.84884 -0.00003 0.00067 0.00012 0.00081 1.84965 A13 2.05316 -0.00027 0.00039 0.00585 0.00620 2.05936 A14 2.10064 0.00097 -0.00130 -0.00079 -0.00213 2.09851 A15 2.12935 -0.00070 0.00111 -0.00518 -0.00411 2.12524 A16 2.07035 -0.00177 0.00212 -0.01170 -0.01050 2.05986 A17 2.15662 -0.00024 0.00117 -0.00439 -0.00413 2.15248 A18 2.04675 0.00204 0.00188 0.01999 0.02101 2.06776 A19 1.99642 0.00012 0.00329 0.00627 0.00956 2.00598 A20 1.85471 0.00046 0.00048 0.00102 0.00150 1.85621 A21 1.88816 -0.00025 -0.00398 -0.00049 -0.00447 1.88369 A22 1.91966 -0.00061 0.00046 -0.00646 -0.00603 1.91363 A23 1.91660 0.00031 -0.00280 0.00162 -0.00118 1.91542 A24 1.88435 -0.00003 0.00268 -0.00238 0.00030 1.88465 A25 1.91672 -0.00030 0.00238 -0.00465 -0.00228 1.91444 A26 1.95930 -0.00003 -0.00226 -0.00034 -0.00261 1.95669 A27 1.93179 0.00022 -0.00166 0.00426 0.00260 1.93439 A28 1.87531 0.00014 0.00010 0.00027 0.00037 1.87568 A29 1.88762 -0.00002 0.00059 -0.00171 -0.00111 1.88650 A30 1.89084 -0.00000 0.00098 0.00207 0.00304 1.89389 A31 2.00670 0.00094 0.00247 0.01318 0.01563 2.02233 A32 1.85941 0.00019 -0.00447 0.01267 0.00819 1.86760 A33 1.91518 -0.00046 0.00317 -0.01459 -0.01139 1.90379 A34 1.90606 -0.00065 -0.00166 -0.00450 -0.00628 1.89978 A35 1.91969 -0.00025 0.00113 -0.00812 -0.00699 1.91270 A36 1.84938 0.00020 -0.00112 0.00125 0.00012 1.84950 A37 1.92232 -0.00033 -0.00134 -0.00937 -0.01069 1.91163 A38 1.94562 0.00054 0.00223 0.00834 0.01054 1.95616 A39 1.94255 0.00010 0.00023 0.00519 0.00537 1.94791 A40 1.88419 -0.00018 -0.00007 -0.00364 -0.00367 1.88052 A41 1.88869 -0.00003 -0.00036 -0.00321 -0.00357 1.88512 A42 1.87831 -0.00011 -0.00074 0.00239 0.00156 1.87987 D1 -3.11305 -0.00001 0.00519 0.00305 0.00824 -3.10481 D2 -1.01884 0.00006 -0.00087 0.00130 0.00043 -1.01841 D3 1.01269 -0.00004 0.00005 0.00005 0.00010 1.01279 D4 -1.00888 -0.00002 0.00590 0.00307 0.00897 -0.99992 D5 1.08533 0.00004 -0.00017 0.00132 0.00115 1.08648 D6 3.11686 -0.00005 0.00075 0.00007 0.00082 3.11768 D7 1.07323 -0.00000 0.00608 0.00357 0.00965 1.08288 D8 -3.11574 0.00006 0.00002 0.00181 0.00183 -3.11390 D9 -1.08421 -0.00003 0.00093 0.00057 0.00150 -1.08270 D10 -2.95213 -0.00022 0.00935 -0.02467 -0.01533 -2.96745 D11 0.19885 0.00020 -0.00175 -0.01021 -0.01195 0.18690 D12 1.21719 -0.00040 0.01253 -0.02541 -0.01290 1.20429 D13 -1.91501 0.00002 0.00144 -0.01096 -0.00953 -1.92454 D14 -0.79428 -0.00029 0.01202 -0.02655 -0.01452 -0.80881 D15 2.35670 0.00013 0.00092 -0.01210 -0.01115 2.34555 D16 -3.03782 0.00053 -0.00512 0.02848 0.02370 -3.01411 D17 -0.04782 0.00087 0.02877 0.06114 0.08953 0.04171 D18 0.09423 0.00011 0.00612 0.01380 0.02029 0.11451 D19 3.08422 0.00045 0.04001 0.04646 0.08612 -3.11284 D20 -1.98083 0.00044 0.07366 0.03601 0.10975 -1.87108 D21 0.14062 0.00007 0.07659 0.03248 0.10917 0.24980 D22 2.16039 0.00015 0.07802 0.03001 0.10812 2.26851 D23 1.30281 0.00030 0.04199 0.00733 0.04921 1.35202 D24 -2.85892 -0.00007 0.04493 0.00379 0.04864 -2.81028 D25 -0.83916 0.00001 0.04635 0.00132 0.04759 -0.79157 D26 1.53994 0.00041 -0.04575 0.04013 -0.00584 1.53410 D27 -2.62921 0.00031 -0.04953 0.05186 0.00222 -2.62699 D28 -0.63459 0.00042 -0.05164 0.05289 0.00107 -0.63352 D29 -1.75135 0.00044 -0.01226 0.06986 0.05772 -1.69362 D30 0.36269 0.00034 -0.01604 0.08159 0.06578 0.42848 D31 2.35731 0.00045 -0.01814 0.08262 0.06463 2.42194 D32 3.09524 0.00006 0.00539 -0.02238 -0.01699 3.07825 D33 -1.10289 0.00000 0.00567 -0.02539 -0.01973 -1.12261 D34 1.01230 0.00013 0.00418 -0.01997 -0.01579 0.99651 D35 1.00987 -0.00017 0.00225 -0.02322 -0.02097 0.98891 D36 3.09493 -0.00022 0.00253 -0.02623 -0.02370 3.07123 D37 -1.07307 -0.00009 0.00104 -0.02081 -0.01976 -1.09283 D38 -1.06147 0.00004 0.00040 -0.01736 -0.01697 -1.07844 D39 1.02359 -0.00001 0.00067 -0.02037 -0.01970 1.00389 D40 3.13877 0.00012 -0.00081 -0.01495 -0.01576 3.12301 D41 3.12843 0.00014 -0.02938 0.00174 -0.02763 3.10080 D42 -1.06364 0.00004 -0.02891 -0.00363 -0.03257 -1.09621 D43 1.03366 0.00033 -0.02818 0.00861 -0.01955 1.01410 D44 1.04004 -0.00025 -0.02405 -0.02006 -0.04408 0.99596 D45 3.13116 -0.00035 -0.02358 -0.02543 -0.04902 3.08214 D46 -1.05473 -0.00006 -0.02286 -0.01319 -0.03600 -1.09073 D47 -0.98260 0.00003 -0.02239 -0.01440 -0.03679 -1.01939 D48 1.10852 -0.00008 -0.02191 -0.01978 -0.04174 1.06678 D49 -3.07737 0.00022 -0.02119 -0.00753 -0.02871 -3.10609 Item Value Threshold Converged? Maximum Force 0.002036 0.000450 NO RMS Force 0.000434 0.000300 NO Maximum Displacement 0.211134 0.001800 NO RMS Displacement 0.060913 0.001200 NO Predicted change in Energy=-2.222103D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003752 -0.747646 0.386474 2 6 0 0.055389 -0.013888 1.723346 3 6 0 1.480898 0.113553 2.262600 4 7 0 1.645411 0.564558 3.549369 5 6 0 3.006937 0.842391 4.012350 6 6 0 3.569444 -0.173402 5.005637 7 1 0 4.606082 0.079009 5.243257 8 1 0 3.011050 -0.183249 5.944119 9 1 0 3.554036 -1.179187 4.582766 10 1 0 3.632549 0.869835 3.124120 11 1 0 3.013103 1.840734 4.460978 12 6 0 0.527894 0.878537 4.440308 13 6 0 -0.016207 -0.288821 5.265380 14 1 0 -0.815357 0.067957 5.920669 15 1 0 -0.429720 -1.078150 4.636084 16 1 0 0.757129 -0.733631 5.889145 17 1 0 0.871617 1.661384 5.120300 18 1 0 -0.278406 1.320762 3.857586 19 8 0 2.436712 -0.168894 1.551365 20 1 0 -0.343661 1.000906 1.607658 21 1 0 -0.591293 -0.510063 2.449155 22 1 0 -1.023596 -0.785482 0.017119 23 1 0 0.625611 -0.251073 -0.357047 24 1 0 0.370971 -1.770396 0.485552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525875 0.000000 3 C 2.538400 1.529415 0.000000 4 N 3.797477 2.489404 1.373406 0.000000 5 C 4.969338 3.832022 2.433440 1.464683 0.000000 6 C 5.863495 4.811180 3.459569 2.523332 1.528027 7 H 6.741895 5.753887 4.318829 3.445372 2.157579 8 H 6.344274 5.155535 3.997879 2.856399 2.187164 9 H 5.513584 4.666341 3.369310 2.784134 2.170592 10 H 4.824844 3.941980 2.437987 2.054932 1.086782 11 H 5.688365 4.436477 3.188052 2.080922 1.094529 12 C 4.399178 2.898546 2.497164 1.463284 2.515971 13 C 4.900474 3.553410 3.379336 2.536519 3.462532 14 H 5.653624 4.287473 4.319298 3.453268 4.341816 15 H 4.284427 3.138794 3.271703 2.861051 3.985993 16 H 5.554023 4.285365 3.793863 2.819379 3.326837 17 H 5.381982 3.874540 3.306577 2.066303 2.541239 18 H 4.050499 2.539231 2.663922 2.089956 3.323593 19 O 2.758844 2.392551 1.224424 2.270711 2.721085 20 H 2.160885 1.096555 2.131985 2.813725 4.127248 21 H 2.159902 1.091416 2.172021 2.714430 4.149696 22 H 1.092382 2.161198 3.481801 4.628499 5.903986 23 H 1.089089 2.170125 2.779751 4.118899 5.094900 24 H 1.091184 2.171876 2.817641 4.057485 5.119891 6 7 8 9 10 6 C 0.000000 7 H 1.093066 0.000000 8 H 1.092085 1.761849 0.000000 9 H 1.091173 1.768080 1.772007 0.000000 10 H 2.152308 2.462501 3.073701 2.516406 0.000000 11 H 2.159378 2.500643 2.509226 3.070401 1.764525 12 C 3.267598 4.232681 3.091100 3.662247 3.372137 13 C 3.596899 4.636954 3.104210 3.742373 4.386445 14 H 4.485757 5.463607 3.834716 4.736765 5.314843 15 H 4.116850 5.202594 3.788233 3.985394 4.752126 16 H 3.000594 3.986477 2.320799 3.118949 4.299361 17 H 3.264637 4.057740 2.942537 3.943749 3.497718 18 H 4.284448 5.226878 4.175666 4.632844 4.004607 19 O 3.635257 4.289253 4.430164 3.385040 2.232160 20 H 5.313911 6.210268 5.609029 5.366201 4.257591 21 H 4.894964 5.930154 5.029758 4.709966 4.494501 22 H 6.808522 7.730016 7.195164 6.477257 5.837227 23 H 6.118052 6.878700 6.737923 5.817114 4.734621 24 H 5.762967 6.632664 6.267776 5.221934 4.956889 11 12 13 14 15 11 H 0.000000 12 C 2.665054 0.000000 13 C 3.789299 1.529547 0.000000 14 H 4.464364 2.157043 1.093313 0.000000 15 H 4.517032 2.187230 1.090893 1.764209 0.000000 16 H 3.708967 2.179625 1.088572 1.765289 1.759962 17 H 2.247851 1.092421 2.147691 2.454685 3.071317 18 H 3.386515 1.088691 2.154388 2.472680 2.526605 19 O 3.582831 3.617552 4.452539 5.451868 4.307978 20 H 4.484932 2.966224 3.892242 4.437900 3.674404 21 H 4.750301 2.673103 2.882845 3.526432 2.265278 22 H 6.552850 4.974001 5.367099 5.968553 4.666174 23 H 5.769674 4.929521 5.659067 6.448867 5.170022 24 H 5.985411 4.762517 5.019136 5.858960 4.283366 16 17 18 19 20 16 H 0.000000 17 H 2.518000 0.000000 18 H 3.069217 1.741557 0.000000 19 O 4.685751 4.305431 3.861295 0.000000 20 H 4.748841 3.775153 2.273486 3.016965 0.000000 21 H 3.701589 3.740362 2.330987 3.176671 1.747132 22 H 6.136315 5.968370 4.443058 3.835079 2.486626 23 H 6.266185 5.806835 4.588141 2.632276 2.523293 24 H 5.515689 5.788666 4.620342 2.822774 3.074075 21 22 23 24 21 H 0.000000 22 H 2.485466 0.000000 23 H 3.069642 1.773549 0.000000 24 H 2.523911 1.770396 1.755892 0.000000 Stoichiometry C7H15NO Framework group C1[X(C7H15NO)] Deg. of freedom 66 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 3.204967 -0.036861 -0.364334 2 6 0 1.894235 0.525257 0.178156 3 6 0 0.760345 -0.500318 0.138162 4 7 0 -0.514624 -0.062225 0.400404 5 6 0 -1.575085 -1.064997 0.523558 6 6 0 -2.550783 -1.118353 -0.651190 7 1 0 -3.263090 -1.933846 -0.501572 8 1 0 -3.125573 -0.195083 -0.750382 9 1 0 -2.020920 -1.298905 -1.587836 10 1 0 -1.077367 -2.025339 0.628986 11 1 0 -2.122382 -0.864545 1.449992 12 6 0 -0.845024 1.338597 0.664476 13 6 0 -1.153244 2.194821 -0.564912 14 1 0 -1.425297 3.205133 -0.247752 15 1 0 -0.295215 2.275991 -1.233676 16 1 0 -1.983358 1.787392 -1.139282 17 1 0 -1.715431 1.342603 1.324598 18 1 0 -0.035892 1.794013 1.232938 19 8 0 1.000269 -1.675445 -0.108267 20 1 0 2.023518 0.830956 1.223272 21 1 0 1.619155 1.429552 -0.367527 22 1 0 3.997087 0.711139 -0.284699 23 1 0 3.506732 -0.927063 0.185751 24 1 0 3.105792 -0.321742 -1.412995 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1477254 1.1285069 0.8323295 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 351 symmetry adapted cartesian basis functions of A symmetry. There are 333 symmetry adapted basis functions of A symmetry. 333 basis functions, 498 primitive gaussians, 351 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 486.7939138320 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 333 RedAO= T EigKep= 1.87D-05 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199662/Gau-1694600.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999961 0.008759 0.000205 -0.001327 Ang= 1.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -405.901162009 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0044 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 -0.000113082 -0.000135267 -0.000018420 2 6 0.000289729 0.001075492 -0.000298845 3 6 0.000365295 -0.003491325 -0.000070660 4 7 -0.001221996 -0.000395153 -0.001099791 5 6 0.000339912 0.000208362 0.000987201 6 6 -0.000013520 -0.000301945 0.000297651 7 1 -0.000007994 0.000027589 -0.000083344 8 1 -0.000000654 -0.000230964 -0.000008967 9 1 -0.000030373 -0.000183542 -0.000176624 10 1 0.000588300 0.000018349 -0.000241632 11 1 -0.000302674 0.000469039 0.000228888 12 6 0.000914723 0.001720151 -0.000088497 13 6 -0.000644429 -0.000645890 0.000371850 14 1 -0.000155396 -0.000114022 0.000055645 15 1 0.000167596 -0.000090294 -0.000773855 16 1 0.000901639 -0.000340418 0.000671555 17 1 0.000431733 0.000518831 -0.000093680 18 1 -0.001358073 0.000741814 -0.000332925 19 8 0.000142171 0.001139043 0.000052627 20 1 -0.000573250 -0.000059849 0.000092963 21 1 0.000271690 -0.000162107 0.000608868 22 1 -0.000020680 0.000052165 -0.000016419 23 1 0.000012153 0.000022022 -0.000097630 24 1 0.000017182 0.000157920 0.000034041 ------------------------------------------------------------------- Cartesian Forces: Max 0.003491325 RMS 0.000653289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002364706 RMS 0.000524763 Search for a local minimum. Step number 15 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 DE= -1.38D-04 DEPred=-2.22D-04 R= 6.23D-01 TightC=F SS= 1.41D+00 RLast= 2.98D-01 DXNew= 2.7955D+00 8.9527D-01 Trust test= 6.23D-01 RLast= 2.98D-01 DXMaxT set to 1.66D+00 ITU= 1 1 1 1 0 0 1 1 0 -1 0 1 1 1 0 Eigenvalues --- 0.00157 0.00342 0.00402 0.00434 0.00525 Eigenvalues --- 0.00895 0.01076 0.02279 0.03800 0.03859 Eigenvalues --- 0.04381 0.04976 0.05320 0.05365 0.05396 Eigenvalues --- 0.05460 0.05587 0.05628 0.05636 0.05743 Eigenvalues --- 0.06014 0.09375 0.09716 0.09889 0.12682 Eigenvalues --- 0.13169 0.13690 0.15536 0.15801 0.15977 Eigenvalues --- 0.16000 0.16001 0.16008 0.16024 0.16108 Eigenvalues --- 0.16370 0.21913 0.22660 0.22914 0.24711 Eigenvalues --- 0.26288 0.29170 0.29489 0.29857 0.29870 Eigenvalues --- 0.31178 0.32032 0.32838 0.33522 0.33751 Eigenvalues --- 0.33921 0.34016 0.34203 0.34376 0.34449 Eigenvalues --- 0.34490 0.34521 0.34577 0.34750 0.34761 Eigenvalues --- 0.34832 0.36559 0.39657 0.52176 0.92907 Eigenvalues --- 3.24840 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 RFO step: Lambda=-1.86692135D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.07896 0.13285 -0.21181 Iteration 1 RMS(Cart)= 0.02538123 RMS(Int)= 0.00026196 Iteration 2 RMS(Cart)= 0.00037590 RMS(Int)= 0.00009277 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00009277 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88349 0.00004 0.00007 0.00025 0.00032 2.88381 R2 2.06430 0.00002 0.00000 0.00009 0.00009 2.06439 R3 2.05808 0.00008 -0.00011 0.00016 0.00005 2.05813 R4 2.06204 -0.00014 0.00011 -0.00038 -0.00027 2.06177 R5 2.89018 -0.00008 -0.00024 0.00012 -0.00012 2.89006 R6 2.07219 0.00014 0.00028 -0.00032 -0.00004 2.07215 R7 2.06248 0.00032 -0.00040 0.00112 0.00071 2.06319 R8 2.59536 0.00014 -0.00092 0.00103 0.00011 2.59548 R9 2.31383 -0.00018 0.00034 -0.00028 0.00007 2.31389 R10 2.76785 0.00085 -0.00054 0.00265 0.00210 2.76995 R11 2.76521 0.00007 -0.00079 0.00104 0.00026 2.76546 R12 2.88755 0.00046 0.00017 0.00073 0.00090 2.88845 R13 2.05372 0.00054 0.00002 0.00090 0.00092 2.05464 R14 2.06836 0.00052 -0.00032 0.00071 0.00039 2.06875 R15 2.06560 -0.00002 0.00011 -0.00011 0.00000 2.06560 R16 2.06374 -0.00001 -0.00000 -0.00013 -0.00013 2.06361 R17 2.06202 0.00024 -0.00002 0.00042 0.00039 2.06241 R18 2.89043 0.00099 -0.00043 0.00306 0.00263 2.89305 R19 2.06438 0.00045 0.00021 0.00008 0.00029 2.06467 R20 2.05733 0.00149 -0.00001 0.00353 0.00352 2.06085 R21 2.06606 0.00011 0.00008 0.00022 0.00030 2.06636 R22 2.06149 0.00045 0.00023 0.00006 0.00029 2.06178 R23 2.05710 0.00116 -0.00046 0.00283 0.00237 2.05948 A1 1.92274 -0.00002 -0.00006 -0.00011 -0.00017 1.92257 A2 1.93859 0.00008 0.00008 0.00012 0.00019 1.93878 A3 1.93883 -0.00009 -0.00009 -0.00016 -0.00025 1.93857 A4 1.89859 -0.00004 0.00027 -0.00036 -0.00010 1.89849 A5 1.89097 0.00007 -0.00030 0.00062 0.00032 1.89129 A6 1.87254 -0.00000 0.00011 -0.00009 0.00002 1.87256 A7 1.96116 0.00035 -0.00025 0.00195 0.00169 1.96285 A8 1.91800 -0.00028 0.00027 0.00053 0.00078 1.91878 A9 1.92195 0.00033 -0.00038 0.00034 -0.00005 1.92189 A10 1.87473 0.00037 -0.00248 0.00558 0.00310 1.87783 A11 1.93442 -0.00074 0.00248 -0.00693 -0.00444 1.92998 A12 1.84965 -0.00005 0.00034 -0.00149 -0.00114 1.84851 A13 2.05936 -0.00157 0.00065 -0.00410 -0.00349 2.05586 A14 2.09851 0.00125 -0.00070 0.00383 0.00308 2.10159 A15 2.12524 0.00032 0.00013 0.00006 0.00016 2.12540 A16 2.05986 0.00127 0.00005 0.00037 -0.00014 2.05972 A17 2.15248 0.00038 0.00015 0.00166 0.00126 2.15375 A18 2.06776 -0.00164 0.00243 -0.00125 0.00064 2.06840 A19 2.00598 -0.00078 0.00211 -0.00193 0.00018 2.00616 A20 1.85621 0.00062 0.00032 0.00279 0.00310 1.85931 A21 1.88369 -0.00008 -0.00199 -0.00087 -0.00285 1.88084 A22 1.91363 -0.00027 -0.00029 -0.00370 -0.00399 1.90964 A23 1.91542 0.00059 -0.00125 0.00399 0.00275 1.91817 A24 1.88465 -0.00006 0.00113 -0.00024 0.00089 1.88553 A25 1.91444 -0.00011 0.00080 -0.00149 -0.00069 1.91375 A26 1.95669 0.00030 -0.00114 0.00137 0.00023 1.95692 A27 1.93439 -0.00020 -0.00048 -0.00023 -0.00070 1.93369 A28 1.87568 0.00001 0.00007 0.00041 0.00048 1.87616 A29 1.88650 0.00008 0.00016 -0.00022 -0.00007 1.88644 A30 1.89389 -0.00008 0.00065 0.00014 0.00079 1.89468 A31 2.02233 -0.00236 0.00225 -0.00601 -0.00376 2.01857 A32 1.86760 0.00034 -0.00119 0.00056 -0.00062 1.86698 A33 1.90379 0.00115 0.00041 0.00312 0.00352 1.90731 A34 1.89978 0.00104 -0.00118 0.00431 0.00314 1.90292 A35 1.91270 0.00039 -0.00009 -0.00174 -0.00183 1.91087 A36 1.84950 -0.00041 -0.00045 0.00034 -0.00012 1.84939 A37 1.91163 0.00043 -0.00140 0.00313 0.00174 1.91336 A38 1.95616 -0.00094 0.00175 -0.00515 -0.00340 1.95276 A39 1.94791 -0.00008 0.00052 -0.00022 0.00029 1.94820 A40 1.88052 0.00027 -0.00032 0.00062 0.00031 1.88084 A41 1.88512 -0.00003 -0.00043 0.00090 0.00046 1.88558 A42 1.87987 0.00038 -0.00018 0.00090 0.00070 1.88058 D1 -3.10481 -0.00032 0.00279 -0.00699 -0.00420 -3.10901 D2 -1.01841 0.00018 -0.00032 0.00167 0.00134 -1.01707 D3 1.01279 0.00014 0.00003 0.00036 0.00039 1.01318 D4 -0.99992 -0.00033 0.00313 -0.00744 -0.00431 -1.00423 D5 1.08648 0.00017 0.00002 0.00121 0.00124 1.08772 D6 3.11768 0.00013 0.00037 -0.00009 0.00028 3.11796 D7 1.08288 -0.00034 0.00326 -0.00759 -0.00433 1.07856 D8 -3.11390 0.00016 0.00015 0.00107 0.00122 -3.11268 D9 -1.08270 0.00012 0.00050 -0.00024 0.00026 -1.08244 D10 -2.96745 -0.00042 0.00264 -0.02333 -0.02069 -2.98814 D11 0.18690 0.00016 -0.00166 -0.00480 -0.00645 0.18045 D12 1.20429 -0.00053 0.00414 -0.02890 -0.02478 1.17951 D13 -1.92454 0.00005 -0.00016 -0.01037 -0.01054 -1.93509 D14 -0.80881 -0.00029 0.00380 -0.02664 -0.02284 -0.83165 D15 2.34555 0.00029 -0.00050 -0.00812 -0.00860 2.33694 D16 -3.01411 -0.00025 -0.00024 -0.01226 -0.01240 -3.02651 D17 0.04171 -0.00017 0.01891 -0.00146 0.01733 0.05905 D18 0.11451 -0.00084 0.00412 -0.03106 -0.02682 0.08769 D19 -3.11284 -0.00076 0.02326 -0.02026 0.00291 -3.10994 D20 -1.87108 0.00053 0.03898 0.02048 0.05947 -1.81161 D21 0.24980 0.00014 0.04014 0.01659 0.05676 0.30656 D22 2.26851 0.00035 0.04064 0.01728 0.05795 2.32646 D23 1.35202 0.00036 0.02117 0.01007 0.03120 1.38322 D24 -2.81028 -0.00002 0.02233 0.00618 0.02848 -2.78180 D25 -0.79157 0.00018 0.02283 0.00687 0.02968 -0.76190 D26 1.53410 -0.00017 -0.01929 -0.01328 -0.03262 1.50147 D27 -2.62699 -0.00013 -0.02021 -0.01125 -0.03151 -2.65850 D28 -0.63352 0.00013 -0.02116 -0.00903 -0.03024 -0.66376 D29 -1.69362 0.00005 -0.00049 -0.00236 -0.00279 -1.69642 D30 0.42848 0.00008 -0.00141 -0.00032 -0.00168 0.42680 D31 2.42194 0.00034 -0.00236 0.00190 -0.00041 2.42153 D32 3.07825 0.00005 0.00088 -0.01180 -0.01092 3.06734 D33 -1.12261 0.00018 0.00078 -0.01141 -0.01063 -1.13324 D34 0.99651 0.00014 0.00047 -0.01043 -0.00996 0.98655 D35 0.98891 -0.00003 -0.00073 -0.01136 -0.01209 0.97681 D36 3.07123 0.00010 -0.00083 -0.01097 -0.01181 3.05942 D37 -1.09283 0.00006 -0.00113 -0.01000 -0.01113 -1.10397 D38 -1.07844 -0.00016 -0.00118 -0.01124 -0.01242 -1.09085 D39 1.00389 -0.00003 -0.00128 -0.01085 -0.01213 0.99176 D40 3.12301 -0.00006 -0.00158 -0.00988 -0.01146 3.11155 D41 3.10080 -0.00002 -0.01427 0.02163 0.00736 3.10815 D42 -1.09621 0.00001 -0.01447 0.02122 0.00674 -1.08947 D43 1.01410 -0.00022 -0.01314 0.01860 0.00546 1.01956 D44 0.99596 0.00036 -0.01338 0.02171 0.00834 1.00430 D45 3.08214 0.00039 -0.01357 0.02130 0.00772 3.08986 D46 -1.09073 0.00017 -0.01225 0.01868 0.00644 -1.08429 D47 -1.01939 0.00006 -0.01212 0.01986 0.00775 -1.01165 D48 1.06678 0.00009 -0.01231 0.01944 0.00713 1.07391 D49 -3.10609 -0.00013 -0.01099 0.01683 0.00584 -3.10024 Item Value Threshold Converged? Maximum Force 0.002365 0.000450 NO RMS Force 0.000525 0.000300 NO Maximum Displacement 0.104829 0.001800 NO RMS Displacement 0.025381 0.001200 NO Predicted change in Energy=-9.528475D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009994 -0.759467 0.398105 2 6 0 0.060359 -0.025117 1.734896 3 6 0 1.485033 0.109216 2.274504 4 7 0 1.643347 0.585464 3.552993 5 6 0 3.005091 0.855702 4.023295 6 6 0 3.575771 -0.190054 4.980918 7 1 0 4.614769 0.054944 5.215985 8 1 0 3.026000 -0.227847 5.923690 9 1 0 3.555999 -1.182500 4.527293 10 1 0 3.632382 0.914834 3.137199 11 1 0 3.003501 1.839421 4.503648 12 6 0 0.522726 0.899253 4.440317 13 6 0 -0.028738 -0.275507 5.252474 14 1 0 -0.835280 0.074059 5.902838 15 1 0 -0.434592 -1.058788 4.610499 16 1 0 0.739938 -0.725638 5.880362 17 1 0 0.867385 1.676259 5.126754 18 1 0 -0.282482 1.348907 3.858284 19 8 0 2.444511 -0.174593 1.568703 20 1 0 -0.347824 0.986282 1.621536 21 1 0 -0.580169 -0.526525 2.463132 22 1 0 -1.018315 -0.805009 0.032168 23 1 0 0.625583 -0.258364 -0.347625 24 1 0 0.385355 -1.779189 0.496322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526046 0.000000 3 C 2.539926 1.529353 0.000000 4 N 3.798684 2.486793 1.373466 0.000000 5 C 4.972060 3.831979 2.434356 1.465797 0.000000 6 C 5.834481 4.787691 3.432990 2.524810 1.528504 7 H 6.714103 5.732979 4.295404 3.446207 2.157495 8 H 6.317515 5.136353 3.975519 2.862413 2.187697 9 H 5.459240 4.621312 3.321519 2.780863 2.170664 10 H 4.840208 3.950862 2.450381 2.058551 1.087271 11 H 5.707082 4.450233 3.204440 2.079945 1.094735 12 C 4.399286 2.896126 2.498187 1.463420 2.517527 13 C 4.878587 3.527604 3.362710 2.534832 3.463327 14 H 5.631281 4.264240 4.306958 3.453534 4.346504 15 H 4.246352 3.095569 3.241306 2.853018 3.980138 16 H 5.530742 4.258809 3.775495 2.819891 3.328701 17 H 5.387764 3.879519 3.312468 2.066076 2.541795 18 H 4.062465 2.552304 2.677556 2.094007 3.328456 19 O 2.763919 2.394607 1.224459 2.270894 2.720438 20 H 2.161587 1.096536 2.134240 2.802846 4.126444 21 H 2.160299 1.091794 2.169057 2.714469 4.147138 22 H 1.092430 2.161261 3.482905 4.627533 5.905493 23 H 1.089113 2.170432 2.783762 4.118581 5.099818 24 H 1.091043 2.171741 2.817321 4.064157 5.123008 6 7 8 9 10 6 C 0.000000 7 H 1.093068 0.000000 8 H 1.092015 1.762103 0.000000 9 H 1.091382 1.768208 1.772622 0.000000 10 H 2.150183 2.454760 3.072126 2.517342 0.000000 11 H 2.161956 2.507582 2.508112 3.072104 1.765655 12 C 3.286324 4.249628 3.120438 3.679947 3.371694 13 C 3.615734 4.655393 3.127974 3.768138 4.392619 14 H 4.514096 5.493192 3.873120 4.770157 5.321246 15 H 4.120063 5.206060 3.793498 3.993375 4.754585 16 H 3.022879 4.008119 2.340032 3.157486 4.310723 17 H 3.292378 4.084055 2.986695 3.969950 3.490459 18 H 4.302886 5.244117 4.206912 4.646454 4.004316 19 O 3.594886 4.250338 4.393960 3.317309 2.249015 20 H 5.297529 6.197966 5.600476 5.327934 4.259622 21 H 4.870760 5.907934 5.006908 4.668935 4.503051 22 H 6.780407 7.703448 7.169353 6.424406 5.850475 23 H 6.091112 6.853139 6.715082 5.762481 4.749866 24 H 5.728500 6.597515 6.231853 5.163115 4.977467 11 12 13 14 15 11 H 0.000000 12 C 2.653709 0.000000 13 C 3.772020 1.530938 0.000000 14 H 4.450896 2.159650 1.093471 0.000000 15 H 4.497946 2.186171 1.091045 1.764662 0.000000 16 H 3.687626 2.182013 1.089828 1.766729 1.761551 17 H 2.231115 1.092577 2.151333 2.463416 3.072808 18 H 3.384492 1.090556 2.155661 2.472048 2.527046 19 O 3.603141 3.618365 4.438165 5.440917 4.280602 20 H 4.501755 2.951433 3.857154 4.404464 3.622670 21 H 4.754377 2.675533 2.854385 3.501051 2.217134 22 H 6.569790 4.971025 5.339591 5.938941 4.622364 23 H 5.795692 4.926971 5.638221 6.427512 5.132995 24 H 6.000641 4.769488 5.005349 5.844218 4.256494 16 17 18 19 20 16 H 0.000000 17 H 2.520571 0.000000 18 H 3.072114 1.743092 0.000000 19 O 4.669007 4.309606 3.872947 0.000000 20 H 4.717150 3.773507 2.266894 3.024493 0.000000 21 H 3.668759 3.747339 2.356334 3.173728 1.746669 22 H 6.107301 5.972215 4.451962 3.840510 2.486840 23 H 6.246539 5.811201 4.593209 2.643450 2.524730 24 H 5.497599 5.797704 4.640450 2.822207 3.074327 21 22 23 24 21 H 0.000000 22 H 2.485781 0.000000 23 H 3.070196 1.773546 0.000000 24 H 2.523836 1.770523 1.755809 0.000000 Stoichiometry C7H15NO Framework group C1[X(C7H15NO)] Deg. of freedom 66 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 3.198279 -0.057485 -0.361026 2 6 0 1.888082 0.517312 0.169831 3 6 0 0.748138 -0.501773 0.139617 4 7 0 -0.519795 -0.052767 0.417374 5 6 0 -1.591435 -1.045884 0.535127 6 6 0 -2.528712 -1.128760 -0.669434 7 1 0 -3.243712 -1.942566 -0.523516 8 1 0 -3.101511 -0.209539 -0.808828 9 1 0 -1.967768 -1.330468 -1.583639 10 1 0 -1.106817 -2.007907 0.682823 11 1 0 -2.164816 -0.813071 1.438165 12 6 0 -0.839773 1.353161 0.667533 13 6 0 -1.121017 2.200389 -0.576202 14 1 0 -1.380779 3.219138 -0.275616 15 1 0 -0.252212 2.258597 -1.233598 16 1 0 -1.950761 1.798018 -1.157019 17 1 0 -1.718919 1.369618 1.316036 18 1 0 -0.033665 1.808967 1.243504 19 8 0 0.977105 -1.681080 -0.097255 20 1 0 2.015851 0.840902 1.209714 21 1 0 1.616561 1.413617 -0.391354 22 1 0 3.992438 0.689456 -0.291799 23 1 0 3.496503 -0.939602 0.203864 24 1 0 3.099963 -0.358900 -1.404988 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1311505 1.1365395 0.8366698 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 351 symmetry adapted cartesian basis functions of A symmetry. There are 333 symmetry adapted basis functions of A symmetry. 333 basis functions, 498 primitive gaussians, 351 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 486.9767936120 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 333 RedAO= T EigKep= 1.86D-05 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199662/Gau-1694600.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999988 0.003403 0.001927 0.002845 Ang= 0.55 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -405.901296388 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0045 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 -0.000058113 -0.000014268 0.000166661 2 6 0.000063825 0.000386845 -0.000169752 3 6 0.000213214 -0.001050003 -0.000485605 4 7 -0.000535865 -0.000822131 -0.000918526 5 6 0.000039077 0.000312286 0.000684319 6 6 -0.000104407 -0.000206313 0.000269351 7 1 0.000011423 -0.000014608 -0.000011575 8 1 -0.000122562 -0.000282059 -0.000007637 9 1 -0.000001046 0.000040132 -0.000129904 10 1 0.000162061 0.000165833 -0.000277079 11 1 -0.000099127 0.000043550 0.000089306 12 6 0.000124163 0.001102693 -0.000136630 13 6 -0.000125895 -0.000307623 0.000659377 14 1 -0.000038379 -0.000119283 -0.000000155 15 1 0.000197244 -0.000078262 -0.000356220 16 1 0.000402155 0.000012760 0.000214158 17 1 0.000259861 0.000198459 -0.000136890 18 1 -0.000350973 0.000291469 -0.000087024 19 8 -0.000064212 0.000311740 0.000473119 20 1 -0.000276578 -0.000076958 0.000079524 21 1 0.000209346 -0.000067959 0.000217639 22 1 0.000030786 0.000046170 -0.000024335 23 1 0.000035636 0.000042247 -0.000117308 24 1 0.000028366 0.000085282 0.000005185 ------------------------------------------------------------------- Cartesian Forces: Max 0.001102693 RMS 0.000321280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001678693 RMS 0.000325053 Search for a local minimum. Step number 16 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 DE= -1.34D-04 DEPred=-9.53D-05 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 2.7955D+00 4.3065D-01 Trust test= 1.41D+00 RLast= 1.44D-01 DXMaxT set to 1.66D+00 ITU= 1 1 1 1 1 0 0 1 1 0 -1 0 1 1 1 0 Eigenvalues --- 0.00091 0.00305 0.00389 0.00433 0.00516 Eigenvalues --- 0.00982 0.01101 0.02238 0.03811 0.03858 Eigenvalues --- 0.04246 0.05018 0.05317 0.05341 0.05413 Eigenvalues --- 0.05469 0.05587 0.05623 0.05637 0.05728 Eigenvalues --- 0.06141 0.09374 0.09749 0.09878 0.12490 Eigenvalues --- 0.13058 0.13671 0.15439 0.15693 0.15905 Eigenvalues --- 0.15984 0.16000 0.16006 0.16016 0.16097 Eigenvalues --- 0.16241 0.21595 0.21978 0.23142 0.24700 Eigenvalues --- 0.25932 0.28966 0.29535 0.29857 0.29900 Eigenvalues --- 0.31171 0.32032 0.32597 0.33505 0.33759 Eigenvalues --- 0.33944 0.34089 0.34173 0.34441 0.34457 Eigenvalues --- 0.34491 0.34524 0.34552 0.34738 0.34825 Eigenvalues --- 0.34830 0.36089 0.40642 0.52269 0.93080 Eigenvalues --- 3.22919 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 RFO step: Lambda=-2.21206495D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.69140 -0.52502 0.21642 Iteration 1 RMS(Cart)= 0.08174899 RMS(Int)= 0.00257926 Iteration 2 RMS(Cart)= 0.00364892 RMS(Int)= 0.00012952 Iteration 3 RMS(Cart)= 0.00000495 RMS(Int)= 0.00012944 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012944 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88381 -0.00010 0.00078 -0.00086 -0.00008 2.88373 R2 2.06439 -0.00002 0.00023 -0.00021 0.00001 2.06441 R3 2.05813 0.00012 -0.00001 0.00044 0.00043 2.05855 R4 2.06177 -0.00007 -0.00055 0.00001 -0.00054 2.06123 R5 2.89006 -0.00012 0.00033 -0.00023 0.00011 2.89016 R6 2.07215 0.00002 -0.00029 -0.00054 -0.00083 2.07132 R7 2.06319 0.00005 0.00161 -0.00008 0.00152 2.06471 R8 2.59548 -0.00004 -0.00006 0.00067 0.00061 2.59609 R9 2.31389 -0.00040 0.00042 -0.00048 -0.00006 2.31383 R10 2.76995 0.00010 0.00398 -0.00123 0.00275 2.77270 R11 2.76546 -0.00003 -0.00054 -0.00120 -0.00174 2.76373 R12 2.88845 0.00031 0.00183 -0.00054 0.00129 2.88974 R13 2.05464 0.00033 0.00174 -0.00066 0.00108 2.05573 R14 2.06875 0.00008 0.00019 -0.00165 -0.00146 2.06729 R15 2.06560 0.00001 -0.00008 0.00033 0.00025 2.06585 R16 2.06361 0.00006 -0.00034 0.00029 -0.00005 2.06356 R17 2.06241 0.00002 0.00045 -0.00077 -0.00033 2.06209 R18 2.89305 0.00050 0.00485 -0.00016 0.00469 2.89774 R19 2.06467 0.00014 0.00087 -0.00105 -0.00018 2.06449 R20 2.06085 0.00043 0.00686 -0.00499 0.00188 2.06273 R21 2.06636 -0.00001 0.00058 -0.00024 0.00034 2.06670 R22 2.06178 0.00019 0.00029 0.00020 0.00048 2.06226 R23 2.05948 0.00040 0.00452 -0.00311 0.00141 2.06089 A1 1.92257 0.00001 -0.00060 0.00017 -0.00043 1.92213 A2 1.93878 0.00005 0.00032 0.00021 0.00053 1.93931 A3 1.93857 -0.00003 -0.00030 0.00006 -0.00024 1.93833 A4 1.89849 -0.00005 -0.00008 -0.00055 -0.00063 1.89786 A5 1.89129 0.00004 0.00062 0.00035 0.00097 1.89226 A6 1.87256 -0.00002 0.00007 -0.00025 -0.00018 1.87238 A7 1.96285 0.00001 0.00352 -0.00230 0.00121 1.96406 A8 1.91878 -0.00012 0.00208 -0.00027 0.00178 1.92057 A9 1.92189 0.00023 -0.00139 0.00027 -0.00112 1.92077 A10 1.87783 0.00024 0.00594 0.00012 0.00605 1.88387 A11 1.92998 -0.00032 -0.00795 0.00113 -0.00682 1.92316 A12 1.84851 -0.00004 -0.00231 0.00124 -0.00105 1.84746 A13 2.05586 -0.00037 -0.00524 0.00581 0.00049 2.05636 A14 2.10159 0.00064 0.00606 -0.00236 0.00362 2.10521 A15 2.12540 -0.00027 -0.00142 -0.00276 -0.00425 2.12115 A16 2.05972 0.00067 -0.00441 -0.00481 -0.00988 2.04983 A17 2.15375 0.00101 0.00076 0.00316 0.00325 2.15700 A18 2.06840 -0.00168 0.00698 0.00161 0.00792 2.07632 A19 2.00616 -0.00094 0.00192 0.00406 0.00598 2.01213 A20 1.85931 0.00038 0.00646 -0.00379 0.00269 1.86200 A21 1.88084 0.00014 -0.00541 -0.00087 -0.00630 1.87454 A22 1.90964 0.00015 -0.01004 0.00281 -0.00722 1.90242 A23 1.91817 0.00043 0.00632 -0.00234 0.00398 1.92215 A24 1.88553 -0.00013 0.00074 -0.00012 0.00063 1.88616 A25 1.91375 0.00004 -0.00308 0.00145 -0.00164 1.91211 A26 1.95692 0.00024 0.00061 0.00019 0.00080 1.95771 A27 1.93369 -0.00026 0.00009 -0.00326 -0.00317 1.93051 A28 1.87616 0.00001 0.00103 0.00049 0.00152 1.87768 A29 1.88644 0.00004 -0.00072 -0.00031 -0.00104 1.88540 A30 1.89468 -0.00006 0.00210 0.00153 0.00364 1.89831 A31 2.01857 -0.00126 -0.00373 0.00439 0.00063 2.01920 A32 1.86698 0.00019 0.00316 -0.00132 0.00181 1.86879 A33 1.90731 0.00046 0.00219 -0.00377 -0.00158 1.90573 A34 1.90292 0.00032 0.00503 0.00080 0.00578 1.90870 A35 1.91087 0.00058 -0.00630 -0.00030 -0.00658 1.90429 A36 1.84939 -0.00022 0.00027 -0.00014 0.00015 1.84954 A37 1.91336 0.00032 0.00074 0.00031 0.00105 1.91441 A38 1.95276 -0.00041 -0.00449 -0.00103 -0.00552 1.94724 A39 1.94820 -0.00028 0.00214 0.00201 0.00414 1.95234 A40 1.88084 0.00013 -0.00048 0.00093 0.00045 1.88129 A41 1.88558 0.00003 -0.00003 -0.00127 -0.00130 1.88428 A42 1.88058 0.00024 0.00220 -0.00102 0.00118 1.88175 D1 -3.10901 -0.00014 -0.00805 0.00065 -0.00740 -3.11641 D2 -1.01707 0.00008 0.00318 -0.00088 0.00230 -1.01476 D3 1.01318 0.00009 0.00079 0.00063 0.00142 1.01459 D4 -1.00423 -0.00016 -0.00833 0.00020 -0.00813 -1.01236 D5 1.08772 0.00006 0.00289 -0.00133 0.00157 1.08928 D6 3.11796 0.00007 0.00050 0.00018 0.00068 3.11864 D7 1.07856 -0.00017 -0.00823 0.00006 -0.00817 1.07039 D8 -3.11268 0.00005 0.00300 -0.00147 0.00153 -3.11115 D9 -1.08244 0.00006 0.00060 0.00004 0.00064 -1.08180 D10 -2.98814 -0.00021 -0.05004 -0.02536 -0.07541 -3.06356 D11 0.18045 -0.00007 -0.01585 -0.05418 -0.07001 0.11044 D12 1.17951 -0.00022 -0.05882 -0.02368 -0.08253 1.09698 D13 -1.93509 -0.00008 -0.02463 -0.05250 -0.07712 -2.01220 D14 -0.83165 -0.00014 -0.05522 -0.02583 -0.08106 -0.91271 D15 2.33694 0.00000 -0.02103 -0.05464 -0.07565 2.26129 D16 -3.02651 -0.00009 -0.01533 -0.00464 -0.01977 -3.04628 D17 0.05905 -0.00007 0.05020 -0.00555 0.04439 0.10344 D18 0.08769 -0.00021 -0.04996 0.02460 -0.02510 0.06259 D19 -3.10994 -0.00019 0.01557 0.02370 0.03906 -3.07088 D20 -1.81161 0.00033 0.12185 0.05183 0.17359 -1.63802 D21 0.30656 0.00021 0.11501 0.05521 0.17015 0.47670 D22 2.32646 0.00031 0.11647 0.05276 0.16916 2.49563 D23 1.38322 0.00023 0.05992 0.05263 0.11262 1.49584 D24 -2.78180 0.00010 0.05308 0.05601 0.10918 -2.67263 D25 -0.76190 0.00021 0.05455 0.05356 0.10819 -0.65370 D26 1.50147 0.00040 -0.04781 0.00926 -0.03880 1.46267 D27 -2.65850 0.00013 -0.04151 0.01217 -0.02955 -2.68805 D28 -0.66376 0.00019 -0.03845 0.00946 -0.02921 -0.69297 D29 -1.69642 0.00049 0.01738 0.00816 0.02574 -1.67068 D30 0.42680 0.00022 0.02368 0.01106 0.03499 0.46178 D31 2.42153 0.00028 0.02675 0.00835 0.03533 2.45686 D32 3.06734 0.00002 -0.02934 -0.00345 -0.03281 3.03453 D33 -1.13324 0.00020 -0.02973 -0.00175 -0.03149 -1.16473 D34 0.98655 0.00010 -0.02655 -0.00196 -0.02853 0.95803 D35 0.97681 0.00005 -0.03160 -0.00335 -0.03495 0.94187 D36 3.05942 0.00023 -0.03199 -0.00165 -0.03363 3.02579 D37 -1.10397 0.00013 -0.02880 -0.00186 -0.03067 -1.13463 D38 -1.09085 -0.00014 -0.03024 -0.00350 -0.03373 -1.12458 D39 0.99176 0.00005 -0.03062 -0.00180 -0.03241 0.95934 D40 3.11155 -0.00005 -0.02744 -0.00202 -0.02945 3.08210 D41 3.10815 -0.00011 0.01854 0.02097 0.03951 -3.13552 D42 -1.08947 -0.00000 0.01558 0.02169 0.03726 -1.05221 D43 1.01956 -0.00018 0.01673 0.02108 0.03780 1.05736 D44 1.00430 0.00026 0.01320 0.01909 0.03228 1.03658 D45 3.08986 0.00037 0.01023 0.01980 0.03003 3.11989 D46 -1.08429 0.00019 0.01138 0.01919 0.03057 -1.05372 D47 -1.01165 0.00003 0.01355 0.01897 0.03253 -0.97912 D48 1.07391 0.00014 0.01059 0.01969 0.03028 1.10419 D49 -3.10024 -0.00004 0.01173 0.01908 0.03082 -3.06942 Item Value Threshold Converged? Maximum Force 0.001679 0.000450 NO RMS Force 0.000325 0.000300 NO Maximum Displacement 0.350149 0.001800 NO RMS Displacement 0.081811 0.001200 NO Predicted change in Energy=-1.281372D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048355 -0.771300 0.404176 2 6 0 0.070248 -0.061585 1.754920 3 6 0 1.485127 0.086073 2.316531 4 7 0 1.623423 0.625939 3.572205 5 6 0 2.986340 0.877707 4.053762 6 6 0 3.602122 -0.245829 4.888561 7 1 0 4.647623 -0.010442 5.104456 8 1 0 3.089660 -0.377789 5.843761 9 1 0 3.574466 -1.189887 4.342002 10 1 0 3.603109 1.043470 3.173123 11 1 0 2.962940 1.806473 4.631341 12 6 0 0.493684 0.947876 4.443386 13 6 0 -0.060116 -0.217564 5.271895 14 1 0 -0.900919 0.129030 5.879347 15 1 0 -0.420371 -1.027090 4.634855 16 1 0 0.692307 -0.631544 5.944080 17 1 0 0.822845 1.744859 5.114197 18 1 0 -0.312172 1.374231 3.843139 19 8 0 2.458490 -0.236793 1.647548 20 1 0 -0.361367 0.941405 1.659267 21 1 0 -0.564806 -0.593039 2.467685 22 1 0 -0.975541 -0.832731 0.028302 23 1 0 0.658425 -0.242280 -0.326997 24 1 0 0.446473 -1.783443 0.486749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526002 0.000000 3 C 2.540965 1.529409 0.000000 4 N 3.803883 2.487482 1.373790 0.000000 5 C 4.966936 3.830214 2.428641 1.467252 0.000000 6 C 5.745876 4.725229 3.347711 2.531408 1.529187 7 H 6.620031 5.672246 4.217016 3.449429 2.156995 8 H 6.244475 5.092686 3.902697 2.883971 2.188845 9 H 5.302372 4.499511 3.177412 2.774235 2.168852 10 H 4.857646 3.964032 2.477136 2.062221 1.087844 11 H 5.745315 4.486770 3.240687 2.075991 1.093961 12 C 4.412380 2.902784 2.499835 1.462501 2.523899 13 C 4.900314 3.522846 3.348753 2.536680 3.458954 14 H 5.629318 4.241510 4.288207 3.455738 4.359365 15 H 4.264244 3.076838 3.200731 2.835281 3.946087 16 H 5.578955 4.273275 3.781885 2.841484 3.333727 17 H 5.395849 3.887722 3.319205 2.066554 2.560701 18 H 4.069367 2.562903 2.687036 2.092815 3.342317 19 O 2.764131 2.397066 1.224425 2.268469 2.703813 20 H 2.162518 1.096098 2.138487 2.774570 4.116407 21 H 2.160049 1.092599 2.164779 2.737557 4.158050 22 H 1.092437 2.160914 3.483544 4.630505 5.901392 23 H 1.089339 2.170940 2.789174 4.109598 5.085725 24 H 1.090756 2.171312 2.814604 4.087832 5.124083 6 7 8 9 10 6 C 0.000000 7 H 1.093202 0.000000 8 H 1.091988 1.763169 0.000000 9 H 1.091209 1.767510 1.774773 0.000000 10 H 2.145931 2.435526 3.068536 2.520909 0.000000 11 H 2.164870 2.522533 2.501404 3.071783 1.765896 12 C 3.359390 4.314000 3.233811 3.751204 3.360242 13 C 3.682354 4.715267 3.205275 3.875603 4.406162 14 H 4.625965 5.604126 4.022791 4.912438 5.333490 15 H 4.105506 5.190247 3.768734 4.008863 4.755235 16 H 3.119282 4.090876 2.412832 3.344435 4.353923 17 H 3.426096 4.208338 3.190039 4.096393 3.462598 18 H 4.363394 5.301680 4.317931 4.682897 3.985944 19 O 3.436880 4.098018 4.245758 3.068204 2.297086 20 H 5.248534 6.153481 5.582101 5.218262 4.244908 21 H 4.831614 5.870384 4.979894 4.582889 4.532915 22 H 6.702356 7.619939 7.110021 6.279979 5.862939 23 H 5.988940 6.743006 6.633816 5.585768 4.751331 24 H 5.630127 6.489716 6.136764 4.999963 5.017209 11 12 13 14 15 11 H 0.000000 12 C 2.621020 0.000000 13 C 3.694037 1.533419 0.000000 14 H 4.393261 2.162732 1.093652 0.000000 15 H 4.413149 2.184638 1.091300 1.765305 0.000000 16 H 3.580920 2.187717 1.090574 1.766644 1.763116 17 H 2.194757 1.092482 2.157682 2.483489 3.075557 18 H 3.396242 1.091549 2.153762 2.458311 2.530783 19 O 3.651360 3.616713 4.413574 5.415495 4.223317 20 H 4.542311 2.912468 3.805923 4.331299 3.568274 21 H 4.783729 2.719966 2.873898 3.503398 2.214924 22 H 6.607950 4.982183 5.358330 5.930032 4.643955 23 H 5.838946 4.919365 5.644865 6.410002 5.138063 24 H 6.033055 4.808046 5.060260 5.878191 4.304680 16 17 18 19 20 16 H 0.000000 17 H 2.520523 0.000000 18 H 3.073446 1.743909 0.000000 19 O 4.662126 4.315083 3.884918 0.000000 20 H 4.684445 3.739577 2.226893 3.056122 0.000000 21 H 3.696910 3.794123 2.413680 3.152754 1.746267 22 H 6.149685 5.978669 4.456873 3.843132 2.486929 23 H 6.283238 5.795028 4.576592 2.671907 2.527119 24 H 5.582989 5.831281 4.670310 2.790662 3.074443 21 22 23 24 21 H 0.000000 22 H 2.485305 0.000000 23 H 3.070761 1.773334 0.000000 24 H 2.522668 1.770918 1.755645 0.000000 Stoichiometry C7H15NO Framework group C1[X(C7H15NO)] Deg. of freedom 66 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 3.191038 -0.103408 -0.329019 2 6 0 1.878400 0.519967 0.136886 3 6 0 0.723205 -0.482320 0.142921 4 7 0 -0.530224 -0.014144 0.454411 5 6 0 -1.609177 -1.000726 0.578294 6 6 0 -2.431245 -1.232392 -0.690148 7 1 0 -3.131380 -2.055995 -0.527117 8 1 0 -3.015558 -0.352984 -0.968821 9 1 0 -1.781957 -1.501387 -1.524895 10 1 0 -1.142924 -1.937960 0.874276 11 1 0 -2.260082 -0.673036 1.394194 12 6 0 -0.838245 1.401300 0.655779 13 6 0 -1.120292 2.207935 -0.617469 14 1 0 -1.331522 3.248455 -0.355215 15 1 0 -0.264124 2.201843 -1.294133 16 1 0 -1.979880 1.817559 -1.163424 17 1 0 -1.707904 1.449656 1.315227 18 1 0 -0.019695 1.872281 1.203166 19 8 0 0.924633 -1.667508 -0.089399 20 1 0 1.989479 0.913191 1.153973 21 1 0 1.628633 1.379450 -0.489754 22 1 0 3.992647 0.637948 -0.293912 23 1 0 3.468618 -0.948997 0.299145 24 1 0 3.108063 -0.473094 -1.351857 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0813383 1.1576835 0.8446338 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 351 symmetry adapted cartesian basis functions of A symmetry. There are 333 symmetry adapted basis functions of A symmetry. 333 basis functions, 498 primitive gaussians, 351 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 487.3280989619 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 333 RedAO= T EigKep= 1.78D-05 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199662/Gau-1694600.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999885 0.014655 0.003864 -0.000107 Ang= 1.74 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -405.901459229 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0045 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 0.000029948 -0.000003267 0.000347587 2 6 -0.000006621 0.000306494 0.000005798 3 6 -0.000347642 -0.000021464 -0.000221861 4 7 0.000570231 -0.002143149 -0.000776914 5 6 -0.000289662 0.000790936 0.000598781 6 6 -0.000388949 -0.000235940 0.000097513 7 1 -0.000044338 -0.000057218 0.000128109 8 1 -0.000420057 -0.000409964 -0.000129193 9 1 0.000056848 0.000209422 0.000016853 10 1 0.000149912 0.000348520 -0.000342844 11 1 0.000111682 -0.000136630 -0.000010637 12 6 -0.001277576 0.000453481 -0.000483875 13 6 0.000533268 0.000287146 0.000488421 14 1 0.000144588 -0.000041044 -0.000064303 15 1 0.000196395 -0.000027997 0.000055246 16 1 0.000499318 0.000257887 -0.000148786 17 1 0.000139145 -0.000124689 -0.000014321 18 1 0.000221104 0.000163044 -0.000001323 19 8 -0.000021474 0.000206477 0.000500199 20 1 -0.000199515 -0.000071652 -0.000010751 21 1 0.000212250 0.000093661 0.000171487 22 1 0.000044630 0.000047547 -0.000035983 23 1 0.000026595 0.000039459 -0.000125801 24 1 0.000059921 0.000068941 -0.000043403 ------------------------------------------------------------------- Cartesian Forces: Max 0.002143149 RMS 0.000400799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002343220 RMS 0.000500615 Search for a local minimum. Step number 17 out of a maximum of 124 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 15 16 17 DE= -1.63D-04 DEPred=-1.28D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 4.37D-01 DXNew= 2.7955D+00 1.3104D+00 Trust test= 1.27D+00 RLast= 4.37D-01 DXMaxT set to 1.66D+00 ITU= 1 1 1 1 1 1 0 0 1 1 0 -1 0 1 1 1 0 Eigenvalues --- 0.00088 0.00268 0.00385 0.00434 0.00513 Eigenvalues --- 0.00977 0.01088 0.02290 0.03801 0.03845 Eigenvalues --- 0.04081 0.05143 0.05307 0.05336 0.05408 Eigenvalues --- 0.05484 0.05587 0.05625 0.05642 0.05765 Eigenvalues --- 0.06412 0.09371 0.09795 0.09850 0.12242 Eigenvalues --- 0.13186 0.13890 0.15587 0.15788 0.15905 Eigenvalues --- 0.15988 0.16002 0.16007 0.16052 0.16090 Eigenvalues --- 0.16261 0.21764 0.22160 0.23164 0.24716 Eigenvalues --- 0.25978 0.29254 0.29634 0.29884 0.30009 Eigenvalues --- 0.31143 0.32011 0.32473 0.33501 0.33760 Eigenvalues --- 0.33936 0.34091 0.34166 0.34441 0.34470 Eigenvalues --- 0.34487 0.34519 0.34536 0.34741 0.34827 Eigenvalues --- 0.34852 0.36207 0.41174 0.52481 0.93080 Eigenvalues --- 3.22904 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 RFO step: Lambda=-9.48261046D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.53218 -0.84057 0.17986 -0.04677 0.17530 Iteration 1 RMS(Cart)= 0.03206178 RMS(Int)= 0.00046134 Iteration 2 RMS(Cart)= 0.00052184 RMS(Int)= 0.00013515 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00013515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88373 -0.00020 -0.00023 -0.00046 -0.00070 2.88303 R2 2.06441 -0.00003 -0.00003 -0.00004 -0.00007 2.06434 R3 2.05855 0.00012 0.00034 0.00023 0.00057 2.05913 R4 2.06123 -0.00005 -0.00031 -0.00012 -0.00044 2.06079 R5 2.89016 -0.00032 0.00024 -0.00128 -0.00104 2.88912 R6 2.07132 0.00001 -0.00067 0.00010 -0.00058 2.07075 R7 2.06471 -0.00006 0.00096 0.00010 0.00106 2.06577 R8 2.59609 -0.00078 0.00125 -0.00138 -0.00013 2.59596 R9 2.31383 -0.00034 -0.00044 0.00000 -0.00044 2.31339 R10 2.77270 -0.00056 0.00139 0.00134 0.00273 2.77543 R11 2.76373 -0.00024 -0.00005 0.00147 0.00142 2.76514 R12 2.88974 0.00011 0.00024 -0.00101 -0.00077 2.88897 R13 2.05573 0.00042 0.00029 0.00136 0.00165 2.05738 R14 2.06729 -0.00012 -0.00049 0.00024 -0.00025 2.06704 R15 2.06585 -0.00003 0.00004 0.00000 0.00004 2.06589 R16 2.06356 0.00013 0.00003 -0.00010 -0.00008 2.06348 R17 2.06209 -0.00019 -0.00022 -0.00011 -0.00032 2.06176 R18 2.89774 -0.00068 0.00218 -0.00229 -0.00011 2.89763 R19 2.06449 -0.00006 -0.00045 0.00091 0.00046 2.06495 R20 2.06273 -0.00010 -0.00005 0.00033 0.00028 2.06301 R21 2.06670 -0.00016 0.00001 -0.00033 -0.00032 2.06639 R22 2.06226 -0.00008 -0.00001 0.00019 0.00017 2.06243 R23 2.06089 0.00015 0.00051 -0.00019 0.00032 2.06120 A1 1.92213 0.00002 -0.00008 0.00030 0.00022 1.92236 A2 1.93931 0.00005 0.00016 0.00002 0.00017 1.93948 A3 1.93833 0.00003 0.00000 0.00030 0.00030 1.93863 A4 1.89786 -0.00007 -0.00059 -0.00055 -0.00114 1.89672 A5 1.89226 0.00002 0.00072 0.00039 0.00111 1.89337 A6 1.87238 -0.00005 -0.00022 -0.00048 -0.00069 1.87169 A7 1.96406 -0.00025 0.00035 -0.00101 -0.00068 1.96339 A8 1.92057 -0.00006 0.00036 0.00007 0.00041 1.92098 A9 1.92077 0.00032 0.00001 0.00167 0.00166 1.92243 A10 1.88387 0.00029 0.00476 0.00278 0.00754 1.89141 A11 1.92316 -0.00020 -0.00488 -0.00316 -0.00804 1.91512 A12 1.84746 -0.00008 -0.00054 -0.00030 -0.00082 1.84664 A13 2.05636 -0.00028 0.00041 -0.00189 -0.00147 2.05489 A14 2.10521 0.00062 0.00169 0.00156 0.00326 2.10847 A15 2.12115 -0.00035 -0.00216 0.00040 -0.00176 2.11938 A16 2.04983 0.00143 -0.00459 -0.00042 -0.00422 2.04562 A17 2.15700 0.00086 0.00148 -0.00356 -0.00128 2.15572 A18 2.07632 -0.00230 0.00068 0.00400 0.00547 2.08179 A19 2.01213 -0.00234 0.00078 0.00177 0.00254 2.01468 A20 1.86200 0.00084 0.00012 0.00156 0.00167 1.86367 A21 1.87454 0.00064 -0.00054 -0.00203 -0.00258 1.87196 A22 1.90242 0.00070 -0.00199 0.00260 0.00062 1.90304 A23 1.92215 0.00061 0.00238 -0.00299 -0.00062 1.92153 A24 1.88616 -0.00037 -0.00089 -0.00100 -0.00188 1.88428 A25 1.91211 0.00025 -0.00118 0.00051 -0.00067 1.91144 A26 1.95771 0.00000 0.00146 -0.00169 -0.00023 1.95748 A27 1.93051 -0.00019 -0.00124 0.00013 -0.00112 1.92940 A28 1.87768 0.00006 0.00058 -0.00014 0.00043 1.87811 A29 1.88540 -0.00003 -0.00059 0.00023 -0.00037 1.88503 A30 1.89831 -0.00010 0.00097 0.00103 0.00200 1.90031 A31 2.01920 -0.00141 -0.00136 0.00077 -0.00060 2.01860 A32 1.86879 0.00038 0.00163 -0.00253 -0.00091 1.86788 A33 1.90573 0.00033 -0.00154 0.00124 -0.00032 1.90541 A34 1.90870 -0.00026 0.00348 -0.00143 0.00206 1.91076 A35 1.90429 0.00122 -0.00242 0.00217 -0.00025 1.90404 A36 1.84954 -0.00019 0.00048 -0.00042 0.00008 1.84962 A37 1.91441 0.00017 0.00185 -0.00075 0.00110 1.91551 A38 1.94724 0.00016 -0.00400 0.00103 -0.00297 1.94427 A39 1.95234 -0.00086 0.00135 -0.00207 -0.00072 1.95162 A40 1.88129 0.00004 0.00064 0.00116 0.00179 1.88308 A41 1.88428 0.00030 -0.00025 0.00057 0.00032 1.88460 A42 1.88175 0.00023 0.00046 0.00018 0.00065 1.88241 D1 -3.11641 -0.00010 -0.00547 -0.00461 -0.01008 -3.12649 D2 -1.01476 0.00005 0.00105 -0.00170 -0.00065 -1.01541 D3 1.01459 0.00011 0.00061 -0.00104 -0.00043 1.01416 D4 -1.01236 -0.00014 -0.00616 -0.00509 -0.01125 -1.02362 D5 1.08928 0.00001 0.00036 -0.00218 -0.00182 1.08746 D6 3.11864 0.00007 -0.00008 -0.00152 -0.00160 3.11704 D7 1.07039 -0.00016 -0.00633 -0.00549 -0.01181 1.05857 D8 -3.11115 -0.00000 0.00019 -0.00257 -0.00238 -3.11353 D9 -1.08180 0.00005 -0.00025 -0.00191 -0.00216 -1.08396 D10 -3.06356 -0.00012 -0.03497 0.00541 -0.02956 -3.09312 D11 0.11044 -0.00005 -0.03314 0.00284 -0.03029 0.08015 D12 1.09698 -0.00007 -0.03889 0.00405 -0.03485 1.06213 D13 -2.01220 -0.00001 -0.03705 0.00148 -0.03559 -2.04779 D14 -0.91271 -0.00003 -0.03832 0.00453 -0.03378 -0.94649 D15 2.26129 0.00003 -0.03649 0.00196 -0.03451 2.22678 D16 -3.04628 0.00000 -0.00800 -0.00212 -0.01029 -3.05657 D17 0.10344 0.00006 -0.00302 -0.00418 -0.00703 0.09641 D18 0.06259 -0.00004 -0.00978 0.00049 -0.00945 0.05314 D19 -3.07088 0.00002 -0.00480 -0.00157 -0.00620 -3.07707 D20 -1.63802 0.00008 0.03485 0.00080 0.03561 -1.60241 D21 0.47670 0.00010 0.03293 0.00639 0.03927 0.51597 D22 2.49563 0.00040 0.03169 0.00503 0.03667 2.53229 D23 1.49584 0.00004 0.02969 0.00272 0.03246 1.52830 D24 -2.67263 0.00006 0.02777 0.00832 0.03612 -2.63650 D25 -0.65370 0.00035 0.02652 0.00696 0.03353 -0.62018 D26 1.46267 0.00118 0.00574 0.01263 0.01844 1.48111 D27 -2.68805 0.00019 0.01058 0.00936 0.02001 -2.66804 D28 -0.69297 0.00033 0.01123 0.00817 0.01947 -0.67350 D29 -1.67068 0.00122 0.01131 0.01056 0.02180 -1.64887 D30 0.46178 0.00024 0.01615 0.00729 0.02337 0.48516 D31 2.45686 0.00037 0.01680 0.00610 0.02284 2.47970 D32 3.03453 0.00022 -0.01374 0.01186 -0.00188 3.03265 D33 -1.16473 0.00047 -0.01288 0.01095 -0.00193 -1.16666 D34 0.95803 0.00021 -0.01151 0.01118 -0.00032 0.95770 D35 0.94187 0.00018 -0.01294 0.00672 -0.00622 0.93565 D36 3.02579 0.00043 -0.01207 0.00581 -0.00627 3.01952 D37 -1.13463 0.00017 -0.01070 0.00604 -0.00467 -1.13930 D38 -1.12458 -0.00015 -0.01207 0.00813 -0.00394 -1.12852 D39 0.95934 0.00010 -0.01121 0.00721 -0.00399 0.95535 D40 3.08210 -0.00016 -0.00984 0.00745 -0.00238 3.07972 D41 -3.13552 -0.00045 0.03232 -0.00223 0.03008 -3.10543 D42 -1.05221 -0.00019 0.03178 -0.00063 0.03115 -1.02106 D43 1.05736 -0.00039 0.03055 -0.00113 0.02941 1.08678 D44 1.03658 0.00024 0.02846 0.00165 0.03011 1.06669 D45 3.11989 0.00050 0.02793 0.00325 0.03118 -3.13212 D46 -1.05372 0.00030 0.02669 0.00276 0.02944 -1.02428 D47 -0.97912 -0.00007 0.02728 0.00173 0.02901 -0.95010 D48 1.10419 0.00020 0.02674 0.00333 0.03009 1.13427 D49 -3.06942 -0.00000 0.02551 0.00283 0.02834 -3.04108 Item Value Threshold Converged? Maximum Force 0.002343 0.000450 NO RMS Force 0.000501 0.000300 NO Maximum Displacement 0.127791 0.001800 NO RMS Displacement 0.032056 0.001200 NO Predicted change in Energy=-4.669416D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058660 -0.762233 0.397817 2 6 0 0.071840 -0.078814 1.761754 3 6 0 1.484835 0.076457 2.324556 4 7 0 1.617573 0.626649 3.576266 5 6 0 2.982228 0.871904 4.060656 6 6 0 3.607276 -0.266735 4.866867 7 1 0 4.652722 -0.030646 5.082369 8 1 0 3.100207 -0.422140 5.821373 9 1 0 3.582060 -1.197431 4.298069 10 1 0 3.597226 1.065058 3.183289 11 1 0 2.954136 1.785982 4.660767 12 6 0 0.482060 0.959614 4.436990 13 6 0 -0.064473 -0.191464 5.289938 14 1 0 -0.928972 0.152469 5.864446 15 1 0 -0.386351 -1.029243 4.668925 16 1 0 0.680939 -0.563920 5.993752 17 1 0 0.803315 1.775568 5.088958 18 1 0 -0.325563 1.364770 3.824290 19 8 0 2.462335 -0.248955 1.663311 20 1 0 -0.381834 0.915937 1.688203 21 1 0 -0.547629 -0.637043 2.468606 22 1 0 -0.965473 -0.839456 0.025629 23 1 0 0.651990 -0.204828 -0.326463 24 1 0 0.481237 -1.765757 0.457922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525634 0.000000 3 C 2.539626 1.528859 0.000000 4 N 3.802860 2.485844 1.373721 0.000000 5 C 4.963269 3.828730 2.426719 1.468695 0.000000 6 C 5.728054 4.709177 3.329546 2.534305 1.528777 7 H 6.601943 5.658028 4.201489 3.451451 2.156164 8 H 6.227489 5.076355 3.884038 2.887675 2.188285 9 H 5.274060 4.472789 3.148952 2.776235 2.167559 10 H 4.859969 3.969578 2.485347 2.065347 1.088717 11 H 5.748906 4.493258 3.246414 2.075234 1.093828 12 C 4.411229 2.898879 2.499580 1.463250 2.529853 13 C 4.926844 3.532613 3.356431 2.536781 3.453154 14 H 5.629931 4.229326 4.285214 3.456227 4.366775 15 H 4.302521 3.092717 3.196869 2.819857 3.915568 16 H 5.633919 4.303038 3.810424 2.852890 3.330823 17 H 5.385327 3.878669 3.315625 2.066705 2.573261 18 H 4.051233 2.548709 2.680763 2.093350 3.352650 19 O 2.764523 2.398563 1.224191 2.267091 2.697013 20 H 2.162264 1.095792 2.143392 2.765158 4.116721 21 H 2.161348 1.093161 2.158875 2.740789 4.155891 22 H 1.092400 2.160724 3.482525 4.629106 5.898690 23 H 1.089643 2.170968 2.792965 4.105484 5.082930 24 H 1.090525 2.171028 2.808075 4.091324 5.117803 6 7 8 9 10 6 C 0.000000 7 H 1.093223 0.000000 8 H 1.091948 1.763434 0.000000 9 H 1.091038 1.767153 1.775870 0.000000 10 H 2.146674 2.433340 3.068921 2.522265 0.000000 11 H 2.163958 2.522514 2.498829 3.070275 1.765287 12 C 3.384626 4.334922 3.268096 3.779172 3.359634 13 C 3.696808 4.724497 3.217271 3.910624 4.407364 14 H 4.663522 5.639191 4.070173 4.962376 5.339278 15 H 4.070584 5.153677 3.721934 3.989249 4.739419 16 H 3.149863 4.109752 2.429542 3.419530 4.365433 17 H 3.475992 4.252104 3.262218 4.145559 3.455769 18 H 4.383605 5.321021 4.349400 4.696686 3.986099 19 O 3.402054 4.066375 4.210267 3.015848 2.307583 20 H 5.235993 6.145172 5.567599 5.195208 4.253286 21 H 4.811654 5.851762 4.959227 4.551407 4.537371 22 H 6.683984 7.601902 7.091866 6.249956 5.866534 23 H 5.975636 6.729908 6.620942 5.563889 4.754512 24 H 5.608742 6.465091 6.118081 4.968383 5.015030 11 12 13 14 15 11 H 0.000000 12 C 2.616127 0.000000 13 C 3.663079 1.533362 0.000000 14 H 4.381293 2.163359 1.093484 0.000000 15 H 4.368571 2.182540 1.091392 1.766395 0.000000 16 H 3.530767 2.187285 1.090741 1.766846 1.763746 17 H 2.193054 1.092726 2.159320 2.497328 3.075500 18 H 3.410797 1.091699 2.153638 2.448675 2.539370 19 O 3.656170 3.615995 4.420462 5.414022 4.213974 20 H 4.552122 2.881675 3.781475 4.280566 3.559277 21 H 4.789465 2.735709 2.896877 3.507204 2.240811 22 H 6.613681 4.979168 5.380024 5.922587 4.683119 23 H 5.842573 4.906657 5.661931 6.399567 5.168337 24 H 6.032743 4.822927 5.111221 5.907519 4.362075 16 17 18 19 20 16 H 0.000000 17 H 2.511341 0.000000 18 H 3.072370 1.744278 0.000000 19 O 4.693111 4.311160 3.878958 0.000000 20 H 4.675171 3.702524 2.183458 3.073580 0.000000 21 H 3.733816 3.809460 2.427848 3.139904 1.745928 22 H 6.197184 5.966932 4.438235 3.844551 2.487206 23 H 6.330474 5.768158 4.544007 2.690446 2.526615 24 H 5.668307 5.838768 4.667286 2.770993 3.074080 21 22 23 24 21 H 0.000000 22 H 2.486705 0.000000 23 H 3.072182 1.772825 0.000000 24 H 2.524957 1.771407 1.755254 0.000000 Stoichiometry C7H15NO Framework group C1[X(C7H15NO)] Deg. of freedom 66 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 3.192526 -0.105554 -0.315781 2 6 0 1.873703 0.529550 0.114227 3 6 0 0.721629 -0.475175 0.140014 4 7 0 -0.529719 -0.005040 0.456573 5 6 0 -1.606332 -0.995638 0.585746 6 6 0 -2.403703 -1.268738 -0.689705 7 1 0 -3.099823 -2.093526 -0.515696 8 1 0 -2.989888 -0.402150 -1.002379 9 1 0 -1.736894 -1.556330 -1.503965 10 1 0 -1.142488 -1.922225 0.919797 11 1 0 -2.274055 -0.647539 1.379115 12 6 0 -0.834310 1.412598 0.653105 13 6 0 -1.147053 2.207241 -0.620447 14 1 0 -1.323082 3.256400 -0.367493 15 1 0 -0.317312 2.167653 -1.328330 16 1 0 -2.036401 1.829041 -1.126156 17 1 0 -1.687325 1.465090 1.334031 18 1 0 -0.002698 1.888841 1.176002 19 8 0 0.920279 -1.662661 -0.081480 20 1 0 1.974699 0.964917 1.114734 21 1 0 1.622773 1.361778 -0.548670 22 1 0 3.990239 0.640701 -0.306067 23 1 0 3.470591 -0.922175 0.349900 24 1 0 3.118712 -0.519613 -1.321938 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0697790 1.1623003 0.8448432 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 351 symmetry adapted cartesian basis functions of A symmetry. There are 333 symmetry adapted basis functions of A symmetry. 333 basis functions, 498 primitive gaussians, 351 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 487.3510786127 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 333 RedAO= T EigKep= 1.76D-05 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199662/Gau-1694600.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999988 0.004452 -0.000116 -0.002211 Ang= 0.57 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -405.901528930 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0045 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 -0.000015377 -0.000027268 0.000155891 2 6 -0.000056654 -0.000249620 0.000038017 3 6 -0.000449502 0.001071049 0.000059095 4 7 0.000873487 -0.002551163 -0.000706974 5 6 -0.000880159 0.001841861 0.000677945 6 6 -0.000468083 -0.000352088 -0.000108401 7 1 -0.000049548 -0.000058636 0.000136169 8 1 -0.000469720 -0.000514017 -0.000194395 9 1 0.000047630 0.000095231 0.000136746 10 1 -0.000202050 0.000081632 -0.000037032 11 1 0.000113958 -0.000106853 0.000020637 12 6 -0.000541846 0.000767846 -0.000485939 13 6 0.000892329 0.000269553 0.000249634 14 1 0.000141000 -0.000022416 0.000020256 15 1 0.000036327 -0.000026606 0.000192552 16 1 0.000409455 0.000151983 -0.000191950 17 1 -0.000066293 -0.000201306 0.000087637 18 1 0.000586811 0.000017137 0.000088021 19 8 -0.000026836 -0.000255622 0.000108499 20 1 0.000092722 -0.000023644 -0.000042592 21 1 -0.000014019 0.000054511 -0.000110767 22 1 0.000018420 0.000002922 -0.000039256 23 1 0.000000254 0.000030584 -0.000024994 24 1 0.000027697 0.000004928 -0.000028798 ------------------------------------------------------------------- Cartesian Forces: Max 0.002551163 RMS 0.000495828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003520082 RMS 0.000628585 Search for a local minimum. Step number 18 out of a maximum of 124 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 16 17 18 DE= -6.97D-05 DEPred=-4.67D-05 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 1.61D-01 DXNew= 2.7955D+00 4.8383D-01 Trust test= 1.49D+00 RLast= 1.61D-01 DXMaxT set to 1.66D+00 ITU= 1 1 1 1 1 1 1 0 0 1 1 0 -1 0 1 1 1 0 Eigenvalues --- 0.00082 0.00263 0.00382 0.00433 0.00514 Eigenvalues --- 0.00856 0.01038 0.02311 0.03798 0.03845 Eigenvalues --- 0.04198 0.05022 0.05327 0.05359 0.05412 Eigenvalues --- 0.05468 0.05586 0.05623 0.05631 0.05779 Eigenvalues --- 0.06080 0.09399 0.09813 0.09833 0.12499 Eigenvalues --- 0.13241 0.13840 0.15552 0.15835 0.15961 Eigenvalues --- 0.15996 0.16007 0.16033 0.16037 0.16106 Eigenvalues --- 0.16277 0.21965 0.22463 0.23297 0.24782 Eigenvalues --- 0.25570 0.29160 0.29547 0.29854 0.29891 Eigenvalues --- 0.31250 0.31948 0.32646 0.33544 0.33761 Eigenvalues --- 0.33917 0.34088 0.34115 0.34378 0.34447 Eigenvalues --- 0.34487 0.34508 0.34526 0.34744 0.34811 Eigenvalues --- 0.34829 0.36530 0.41617 0.52195 0.92986 Eigenvalues --- 3.16083 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 RFO step: Lambda=-6.72009375D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.26953 -1.23269 -0.42827 0.29788 0.41150 RFO-DIIS coefs: -0.31795 Iteration 1 RMS(Cart)= 0.04433029 RMS(Int)= 0.00076842 Iteration 2 RMS(Cart)= 0.00097172 RMS(Int)= 0.00011132 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00011132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88303 -0.00006 -0.00102 0.00055 -0.00047 2.88256 R2 2.06434 -0.00000 -0.00015 0.00016 0.00001 2.06435 R3 2.05913 0.00003 0.00068 -0.00018 0.00050 2.05963 R4 2.06079 0.00000 -0.00036 -0.00002 -0.00038 2.06041 R5 2.88912 -0.00001 -0.00180 0.00147 -0.00033 2.88879 R6 2.07075 -0.00006 -0.00036 -0.00036 -0.00073 2.07002 R7 2.06577 -0.00009 0.00065 -0.00005 0.00060 2.06638 R8 2.59596 -0.00031 -0.00090 0.00070 -0.00020 2.59576 R9 2.31339 -0.00001 -0.00042 0.00036 -0.00006 2.31333 R10 2.77543 -0.00140 0.00235 -0.00175 0.00060 2.77603 R11 2.76514 -0.00094 0.00146 -0.00077 0.00069 2.76583 R12 2.88897 0.00022 -0.00114 0.00005 -0.00110 2.88787 R13 2.05738 -0.00007 0.00185 -0.00094 0.00091 2.05829 R14 2.06704 -0.00008 -0.00050 0.00025 -0.00025 2.06679 R15 2.06589 -0.00003 0.00021 -0.00006 0.00014 2.06603 R16 2.06348 0.00012 -0.00000 0.00012 0.00011 2.06360 R17 2.06176 -0.00015 -0.00041 -0.00022 -0.00064 2.06113 R18 2.89763 -0.00066 -0.00118 0.00010 -0.00108 2.89656 R19 2.06495 -0.00012 0.00051 -0.00020 0.00032 2.06527 R20 2.06301 -0.00048 -0.00086 0.00006 -0.00079 2.06222 R21 2.06639 -0.00011 -0.00042 0.00010 -0.00032 2.06606 R22 2.06243 -0.00010 0.00050 -0.00043 0.00007 2.06250 R23 2.06120 0.00010 -0.00079 0.00040 -0.00038 2.06082 A1 1.92236 0.00005 0.00042 0.00040 0.00081 1.92317 A2 1.93948 -0.00003 0.00027 -0.00064 -0.00037 1.93911 A3 1.93863 0.00003 0.00028 0.00018 0.00045 1.93909 A4 1.89672 -0.00003 -0.00124 -0.00005 -0.00129 1.89543 A5 1.89337 -0.00002 0.00104 -0.00000 0.00104 1.89441 A6 1.87169 -0.00001 -0.00081 0.00012 -0.00069 1.87100 A7 1.96339 -0.00014 -0.00179 0.00104 -0.00076 1.96263 A8 1.92098 0.00003 0.00025 -0.00024 0.00002 1.92100 A9 1.92243 -0.00000 0.00243 -0.00196 0.00045 1.92288 A10 1.89141 0.00000 0.00638 -0.00082 0.00558 1.89700 A11 1.91512 0.00012 -0.00687 0.00186 -0.00502 1.91011 A12 1.84664 0.00000 -0.00030 0.00010 -0.00020 1.84644 A13 2.05489 0.00045 -0.00082 0.00309 0.00231 2.05719 A14 2.10847 -0.00023 0.00246 -0.00233 0.00017 2.10864 A15 2.11938 -0.00021 -0.00139 -0.00100 -0.00235 2.11704 A16 2.04562 0.00201 -0.00337 -0.00010 -0.00414 2.04148 A17 2.15572 0.00151 -0.00090 0.00142 -0.00015 2.15557 A18 2.08179 -0.00352 0.00619 -0.00126 0.00425 2.08604 A19 2.01468 -0.00291 0.00452 -0.00251 0.00200 2.01668 A20 1.86367 0.00095 0.00117 -0.00055 0.00059 1.86427 A21 1.87196 0.00085 -0.00443 0.00225 -0.00215 1.86981 A22 1.90304 0.00079 0.00293 -0.00250 0.00040 1.90344 A23 1.92153 0.00080 -0.00334 0.00291 -0.00041 1.92111 A24 1.88428 -0.00037 -0.00108 0.00052 -0.00057 1.88371 A25 1.91144 0.00024 0.00104 -0.00054 0.00051 1.91195 A26 1.95748 0.00000 -0.00151 -0.00112 -0.00263 1.95485 A27 1.92940 -0.00001 -0.00252 0.00270 0.00018 1.92958 A28 1.87811 0.00008 0.00045 0.00026 0.00071 1.87882 A29 1.88503 -0.00007 -0.00001 -0.00046 -0.00047 1.88456 A30 1.90031 -0.00025 0.00268 -0.00089 0.00179 1.90210 A31 2.01860 -0.00157 0.00080 0.00156 0.00239 2.02098 A32 1.86788 0.00058 -0.00438 0.00404 -0.00031 1.86757 A33 1.90541 0.00029 0.00119 -0.00382 -0.00263 1.90278 A34 1.91076 -0.00035 0.00116 -0.00146 -0.00027 1.91049 A35 1.90404 0.00134 0.00151 -0.00006 0.00145 1.90549 A36 1.84962 -0.00021 -0.00055 -0.00038 -0.00095 1.84867 A37 1.91551 0.00012 0.00093 -0.00097 -0.00004 1.91547 A38 1.94427 0.00035 -0.00225 0.00230 0.00005 1.94431 A39 1.95162 -0.00072 -0.00123 0.00092 -0.00032 1.95131 A40 1.88308 -0.00007 0.00247 -0.00143 0.00105 1.88412 A41 1.88460 0.00024 0.00028 -0.00118 -0.00089 1.88371 A42 1.88241 0.00009 -0.00001 0.00019 0.00018 1.88258 D1 -3.12649 0.00005 -0.00899 -0.00030 -0.00929 -3.13578 D2 -1.01541 -0.00002 -0.00184 -0.00082 -0.00266 -1.01807 D3 1.01416 -0.00000 -0.00063 -0.00200 -0.00262 1.01154 D4 -1.02362 0.00003 -0.01010 -0.00051 -0.01061 -1.03423 D5 1.08746 -0.00004 -0.00295 -0.00103 -0.00398 1.08348 D6 3.11704 -0.00002 -0.00173 -0.00221 -0.00394 3.11309 D7 1.05857 0.00002 -0.01075 -0.00067 -0.01142 1.04715 D8 -3.11353 -0.00005 -0.00360 -0.00119 -0.00479 -3.11833 D9 -1.08396 -0.00004 -0.00239 -0.00237 -0.00476 -1.08872 D10 -3.09312 0.00008 -0.02500 -0.00310 -0.02808 -3.12120 D11 0.08015 -0.00008 -0.03848 0.00526 -0.03325 0.04690 D12 1.06213 0.00013 -0.02864 -0.00290 -0.03151 1.03062 D13 -2.04779 -0.00003 -0.04211 0.00547 -0.03667 -2.08446 D14 -0.94649 0.00007 -0.02815 -0.00355 -0.03165 -0.97814 D15 2.22678 -0.00010 -0.04162 0.00482 -0.03682 2.18996 D16 -3.05657 -0.00006 -0.01432 0.00956 -0.00465 -3.06122 D17 0.09641 0.00008 -0.00469 0.00344 -0.00127 0.09513 D18 0.05314 0.00010 -0.00055 0.00111 0.00060 0.05373 D19 -3.07707 0.00024 0.00909 -0.00500 0.00397 -3.07310 D20 -1.60241 0.00019 0.06355 0.00432 0.06789 -1.53452 D21 0.51597 0.00003 0.07100 -0.00091 0.07013 0.58610 D22 2.53229 0.00048 0.06818 0.00051 0.06872 2.60102 D23 1.52830 0.00009 0.05449 0.01018 0.06463 1.59293 D24 -2.63650 -0.00007 0.06193 0.00496 0.06687 -2.56964 D25 -0.62018 0.00038 0.05911 0.00638 0.06546 -0.55472 D26 1.48111 0.00112 0.00703 0.00366 0.01069 1.49180 D27 -2.66804 0.00006 0.00584 0.00589 0.01169 -2.65635 D28 -0.67350 0.00026 0.00348 0.00566 0.00913 -0.66437 D29 -1.64887 0.00123 0.01675 -0.00258 0.01420 -1.63467 D30 0.48516 0.00017 0.01556 -0.00035 0.01520 0.50036 D31 2.47970 0.00037 0.01320 -0.00058 0.01264 2.49234 D32 3.03265 0.00018 0.00560 0.00681 0.01242 3.04507 D33 -1.16666 0.00044 0.00590 0.00606 0.01197 -1.15469 D34 0.95770 0.00012 0.00650 0.00606 0.01257 0.97027 D35 0.93565 0.00032 -0.00110 0.01110 0.01000 0.94564 D36 3.01952 0.00058 -0.00080 0.01035 0.00955 3.02907 D37 -1.13930 0.00026 -0.00020 0.01035 0.01015 -1.12915 D38 -1.12852 -0.00017 0.00045 0.01025 0.01070 -1.11782 D39 0.95535 0.00009 0.00075 0.00951 0.01025 0.96560 D40 3.07972 -0.00023 0.00135 0.00951 0.01085 3.09057 D41 -3.10543 -0.00045 0.02120 0.00146 0.02266 -3.08277 D42 -1.02106 -0.00023 0.02348 0.00050 0.02397 -0.99709 D43 1.08678 -0.00037 0.02101 0.00299 0.02401 1.11079 D44 1.06669 0.00016 0.02541 -0.00381 0.02161 1.08830 D45 -3.13212 0.00038 0.02769 -0.00477 0.02292 -3.10920 D46 -1.02428 0.00024 0.02523 -0.00228 0.02296 -1.00133 D47 -0.95010 -0.00014 0.02462 -0.00252 0.02208 -0.92802 D48 1.13427 0.00008 0.02689 -0.00348 0.02339 1.15767 D49 -3.04108 -0.00006 0.02443 -0.00099 0.02343 -3.01765 Item Value Threshold Converged? Maximum Force 0.003520 0.000450 NO RMS Force 0.000629 0.000300 NO Maximum Displacement 0.183647 0.001800 NO RMS Displacement 0.044314 0.001200 NO Predicted change in Energy=-3.128589D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.077436 -0.762589 0.396414 2 6 0 0.075032 -0.097349 1.769092 3 6 0 1.483077 0.064329 2.341925 4 7 0 1.608538 0.629847 3.587424 5 6 0 2.973053 0.871393 4.075019 6 6 0 3.622955 -0.294373 4.819332 7 1 0 4.662506 -0.046849 5.050345 8 1 0 3.116735 -0.510816 5.762398 9 1 0 3.620264 -1.192786 4.200887 10 1 0 3.579191 1.119987 3.204872 11 1 0 2.933093 1.753337 4.720579 12 6 0 0.467519 0.976565 4.435970 13 6 0 -0.081159 -0.155793 5.311283 14 1 0 -0.962989 0.192350 5.855804 15 1 0 -0.375813 -1.017308 4.709466 16 1 0 0.653227 -0.494284 6.042976 17 1 0 0.782779 1.807949 5.071444 18 1 0 -0.336161 1.366801 3.809309 19 8 0 2.465824 -0.274766 1.695560 20 1 0 -0.394296 0.890484 1.707164 21 1 0 -0.537683 -0.674733 2.466879 22 1 0 -0.943996 -0.854238 0.020081 23 1 0 0.660952 -0.183584 -0.319239 24 1 0 0.520265 -1.757832 0.443305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525383 0.000000 3 C 2.538629 1.528682 0.000000 4 N 3.803379 2.487325 1.373615 0.000000 5 C 4.958491 3.828092 2.423839 1.469012 0.000000 6 C 5.687894 4.683006 3.293219 2.535677 1.528197 7 H 6.572231 5.640398 4.178118 3.453227 2.156081 8 H 6.172075 5.036806 3.833962 2.882062 2.185955 9 H 5.216389 4.436472 3.098975 2.783050 2.166925 10 H 4.867630 3.977751 2.500557 2.066412 1.089200 11 H 5.760475 4.506089 3.257805 2.073818 1.093696 12 C 4.415296 2.901651 2.499711 1.463615 2.533584 13 C 4.954724 3.546115 3.363387 2.538502 3.451329 14 H 5.639089 4.226421 4.283336 3.456834 4.373182 15 H 4.344276 3.113742 3.198540 2.812427 3.896745 16 H 5.682181 4.331046 3.833859 2.864616 3.334595 17 H 5.381550 3.877705 3.313744 2.066910 2.582112 18 H 4.043911 2.544661 2.675682 2.091456 3.356625 19 O 2.762272 2.398493 1.224159 2.265483 2.689384 20 H 2.161769 1.095407 2.147087 2.759466 4.116569 21 H 2.161693 1.093480 2.155294 2.750238 4.159553 22 H 1.092405 2.161096 3.482156 4.630753 5.896066 23 H 1.089907 2.170683 2.796273 4.101415 5.076247 24 H 1.090323 2.170978 2.802149 4.095221 5.110611 6 7 8 9 10 6 C 0.000000 7 H 1.093299 0.000000 8 H 1.092008 1.764000 0.000000 9 H 1.090701 1.766641 1.776779 0.000000 10 H 2.146814 2.437385 3.068277 2.518462 0.000000 11 H 2.163048 2.517992 2.499100 3.069516 1.765203 12 C 3.423306 4.361508 3.315125 3.834208 3.349429 13 C 3.739209 4.752086 3.249011 4.001108 4.411660 14 H 4.726738 5.687898 4.140931 5.065922 5.340351 15 H 4.065077 5.142242 3.682810 4.032131 4.740663 16 H 3.218160 4.154496 2.479489 3.561532 4.384287 17 H 3.542586 4.300349 3.361761 4.220616 3.431807 18 H 4.410697 5.340904 4.388906 4.728437 3.969413 19 O 3.331259 4.016458 4.125358 2.907259 2.337295 20 H 5.218025 6.134061 5.543997 5.164820 4.252576 21 H 4.794748 5.840419 4.923625 4.534720 4.551297 22 H 6.648557 7.575507 7.041426 6.198889 5.873643 23 H 5.932171 6.698027 6.566906 5.496140 4.757602 24 H 5.560397 6.427320 6.048922 4.903947 5.026443 11 12 13 14 15 11 H 0.000000 12 C 2.600660 0.000000 13 C 3.616549 1.532793 0.000000 14 H 4.347974 2.162701 1.093312 0.000000 15 H 4.315723 2.182095 1.091427 1.766958 0.000000 16 H 3.463860 2.186402 1.090539 1.765971 1.763725 17 H 2.179436 1.092893 2.158748 2.504613 3.074970 18 H 3.415823 1.091279 2.153890 2.441391 2.548692 19 O 3.671823 3.615093 4.424333 5.411338 4.208313 20 H 4.571292 2.862957 3.765956 4.245235 3.557222 21 H 4.798018 2.759444 2.927173 3.523851 2.274369 22 H 6.627666 4.984405 5.406397 5.928859 4.726495 23 H 5.857820 4.898508 5.679285 6.396066 5.201716 24 H 6.036980 4.839533 5.159985 5.941245 4.421703 16 17 18 19 20 16 H 0.000000 17 H 2.502185 0.000000 18 H 3.071123 1.743452 0.000000 19 O 4.715265 4.308937 3.874764 0.000000 20 H 4.670563 3.680439 2.156217 3.088402 0.000000 21 H 3.773499 3.832895 2.451650 3.126653 1.745746 22 H 6.241471 5.965338 4.434042 3.843162 2.488468 23 H 6.369802 5.748088 4.521375 2.706528 2.524575 24 H 5.741999 5.848365 4.671914 2.748241 3.073652 21 22 23 24 21 H 0.000000 22 H 2.486792 0.000000 23 H 3.072524 1.772223 0.000000 24 H 2.527293 1.771909 1.754857 0.000000 Stoichiometry C7H15NO Framework group C1[X(C7H15NO)] Deg. of freedom 66 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 3.190675 -0.114648 -0.298116 2 6 0 1.869195 0.537840 0.095259 3 6 0 0.714541 -0.462974 0.140137 4 7 0 -0.534415 0.011519 0.459173 5 6 0 -1.608472 -0.980906 0.598778 6 6 0 -2.351245 -1.333759 -0.689309 7 1 0 -3.056742 -2.145815 -0.494009 8 1 0 -2.920546 -0.487010 -1.078400 9 1 0 -1.651543 -1.672423 -1.454392 10 1 0 -1.153063 -1.882981 1.005249 11 1 0 -2.310362 -0.593519 1.342722 12 6 0 -0.836363 1.431749 0.643402 13 6 0 -1.170196 2.213567 -0.632047 14 1 0 -1.319341 3.269236 -0.389869 15 1 0 -0.362358 2.146963 -1.362919 16 1 0 -2.081063 1.845883 -1.105760 17 1 0 -1.677778 1.492088 1.338237 18 1 0 0.003804 1.911413 1.148310 19 8 0 0.907172 -1.652717 -0.074268 20 1 0 1.961870 1.011183 1.078761 21 1 0 1.624811 1.344462 -0.601402 22 1 0 3.989371 0.630480 -0.312921 23 1 0 3.463421 -0.902720 0.403633 24 1 0 3.124226 -0.571358 -1.285944 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0453066 1.1721044 0.8459644 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 351 symmetry adapted cartesian basis functions of A symmetry. There are 333 symmetry adapted basis functions of A symmetry. 333 basis functions, 498 primitive gaussians, 351 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 487.4288872159 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 333 RedAO= T EigKep= 1.74D-05 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199662/Gau-1694600.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999972 0.006987 0.001260 -0.002523 Ang= 0.86 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -405.901580001 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0045 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 0.000049203 -0.000009385 -0.000074291 2 6 -0.000101342 -0.000353238 0.000226551 3 6 -0.000533915 0.000974912 0.000262050 4 7 0.000451037 -0.003046842 -0.000727712 5 6 -0.000924474 0.002381388 0.000741383 6 6 -0.000589039 -0.000507688 0.000061961 7 1 -0.000078134 0.000006278 0.000099995 8 1 -0.000440750 -0.000609945 -0.000210756 9 1 -0.000076430 0.000073296 0.000136079 10 1 0.000057907 0.000014158 0.000063024 11 1 0.000116551 -0.000153720 -0.000132298 12 6 -0.000015770 0.001423525 -0.000694016 13 6 0.001017010 0.000054335 0.000034284 14 1 0.000083948 0.000006982 0.000077452 15 1 -0.000065981 0.000024034 0.000144839 16 1 0.000654188 -0.000015084 -0.000068733 17 1 -0.000169360 -0.000231192 0.000071725 18 1 0.000345972 -0.000101729 0.000071639 19 8 0.000237256 0.000001954 -0.000038710 20 1 0.000174879 0.000077373 -0.000029853 21 1 -0.000164986 0.000040853 -0.000083892 22 1 -0.000003508 -0.000006426 0.000037974 23 1 -0.000013765 -0.000005982 0.000023247 24 1 -0.000010498 -0.000037855 0.000008059 ------------------------------------------------------------------- Cartesian Forces: Max 0.003046842 RMS 0.000580872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003919533 RMS 0.000734446 Search for a local minimum. Step number 19 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 DE= -5.11D-05 DEPred=-3.13D-05 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 2.03D-01 DXNew= 2.7955D+00 6.0869D-01 Trust test= 1.63D+00 RLast= 2.03D-01 DXMaxT set to 1.66D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 1 0 -1 0 1 1 1 0 Eigenvalues --- 0.00159 0.00198 0.00377 0.00432 0.00482 Eigenvalues --- 0.00676 0.01036 0.02336 0.03813 0.03839 Eigenvalues --- 0.04147 0.04915 0.05326 0.05361 0.05412 Eigenvalues --- 0.05450 0.05589 0.05618 0.05626 0.05774 Eigenvalues --- 0.05956 0.09398 0.09844 0.09900 0.12561 Eigenvalues --- 0.13259 0.13644 0.15469 0.15800 0.15951 Eigenvalues --- 0.15998 0.16010 0.16019 0.16034 0.16103 Eigenvalues --- 0.16287 0.21912 0.22292 0.23406 0.24774 Eigenvalues --- 0.25312 0.29066 0.29498 0.29821 0.29906 Eigenvalues --- 0.31300 0.31954 0.32644 0.33565 0.33767 Eigenvalues --- 0.33865 0.34036 0.34091 0.34334 0.34454 Eigenvalues --- 0.34487 0.34506 0.34526 0.34746 0.34799 Eigenvalues --- 0.34829 0.36521 0.41102 0.52115 0.93011 Eigenvalues --- 2.83975 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 RFO step: Lambda=-7.58998409D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.35380 0.00156 -1.05877 0.70393 -0.06007 RFO-DIIS coefs: 0.10396 -0.04440 Iteration 1 RMS(Cart)= 0.03494103 RMS(Int)= 0.00052536 Iteration 2 RMS(Cart)= 0.00076896 RMS(Int)= 0.00007303 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00007303 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88256 0.00003 -0.00038 0.00044 0.00006 2.88261 R2 2.06435 -0.00001 -0.00004 0.00001 -0.00003 2.06431 R3 2.05963 -0.00003 0.00010 -0.00008 0.00002 2.05964 R4 2.06041 0.00003 0.00010 0.00002 0.00011 2.06052 R5 2.88879 0.00005 -0.00067 0.00082 0.00014 2.88893 R6 2.07002 -0.00000 0.00017 0.00000 0.00017 2.07019 R7 2.06638 0.00002 -0.00052 0.00009 -0.00043 2.06595 R8 2.59576 -0.00055 -0.00050 -0.00014 -0.00064 2.59511 R9 2.31333 0.00021 -0.00019 0.00020 0.00002 2.31334 R10 2.77603 -0.00135 -0.00071 0.00018 -0.00053 2.77550 R11 2.76583 -0.00138 0.00217 -0.00121 0.00096 2.76679 R12 2.88787 0.00033 -0.00158 0.00065 -0.00092 2.88695 R13 2.05829 -0.00002 0.00017 0.00010 0.00026 2.05855 R14 2.06679 -0.00021 0.00096 -0.00021 0.00075 2.06754 R15 2.06603 -0.00005 -0.00010 0.00004 -0.00005 2.06598 R16 2.06360 0.00014 0.00006 0.00032 0.00039 2.06398 R17 2.06113 -0.00014 -0.00004 -0.00018 -0.00022 2.06090 R18 2.89656 -0.00055 -0.00364 0.00217 -0.00146 2.89509 R19 2.06527 -0.00018 0.00035 0.00009 0.00044 2.06571 R20 2.06222 -0.00033 -0.00146 0.00087 -0.00059 2.06163 R21 2.06606 -0.00003 -0.00046 0.00041 -0.00005 2.06601 R22 2.06250 -0.00008 -0.00019 0.00028 0.00009 2.06259 R23 2.06082 0.00040 -0.00097 0.00071 -0.00027 2.06055 A1 1.92317 -0.00005 0.00072 -0.00060 0.00012 1.92329 A2 1.93911 -0.00000 -0.00042 0.00017 -0.00025 1.93886 A3 1.93909 0.00001 0.00040 -0.00025 0.00014 1.93923 A4 1.89543 0.00003 -0.00044 0.00037 -0.00007 1.89536 A5 1.89441 0.00000 0.00008 -0.00016 -0.00008 1.89433 A6 1.87100 0.00001 -0.00037 0.00051 0.00014 1.87113 A7 1.96263 -0.00002 -0.00139 0.00081 -0.00055 1.96208 A8 1.92100 0.00009 -0.00120 -0.00004 -0.00121 1.91979 A9 1.92288 -0.00011 0.00179 -0.00107 0.00073 1.92362 A10 1.89700 -0.00015 0.00043 -0.00201 -0.00157 1.89543 A11 1.91011 0.00019 0.00001 0.00214 0.00215 1.91226 A12 1.84644 0.00001 0.00039 0.00012 0.00049 1.84693 A13 2.05719 0.00015 -0.00039 0.00131 0.00091 2.05810 A14 2.10864 0.00006 -0.00131 0.00028 -0.00104 2.10761 A15 2.11704 -0.00020 0.00188 -0.00160 0.00026 2.11730 A16 2.04148 0.00232 0.00480 -0.00097 0.00407 2.04555 A17 2.15557 0.00160 -0.00245 0.00282 0.00060 2.15617 A18 2.08604 -0.00392 -0.00321 -0.00188 -0.00486 2.08118 A19 2.01668 -0.00356 -0.00288 -0.00103 -0.00391 2.01277 A20 1.86427 0.00135 -0.00113 0.00189 0.00074 1.86500 A21 1.86981 0.00101 0.00268 0.00017 0.00285 1.87265 A22 1.90344 0.00082 0.00584 -0.00171 0.00413 1.90757 A23 1.92111 0.00098 -0.00334 0.00107 -0.00227 1.91884 A24 1.88371 -0.00046 -0.00110 -0.00032 -0.00142 1.88229 A25 1.91195 0.00013 0.00144 -0.00096 0.00048 1.91243 A26 1.95485 0.00015 -0.00162 0.00097 -0.00065 1.95420 A27 1.92958 -0.00009 0.00160 -0.00021 0.00140 1.93098 A28 1.87882 0.00009 -0.00068 0.00051 -0.00016 1.87866 A29 1.88456 0.00003 0.00055 0.00005 0.00060 1.88517 A30 1.90210 -0.00031 -0.00131 -0.00037 -0.00168 1.90042 A31 2.02098 -0.00245 -0.00053 -0.00174 -0.00225 2.01873 A32 1.86757 0.00086 -0.00258 0.00282 0.00026 1.86782 A33 1.90278 0.00073 0.00102 -0.00053 0.00049 1.90327 A34 1.91049 -0.00011 -0.00320 0.00180 -0.00138 1.90911 A35 1.90549 0.00140 0.00556 -0.00213 0.00343 1.90892 A36 1.84867 -0.00028 -0.00052 0.00003 -0.00051 1.84816 A37 1.91547 0.00014 0.00016 0.00012 0.00028 1.91575 A38 1.94431 0.00028 0.00241 -0.00096 0.00145 1.94576 A39 1.95131 -0.00071 -0.00358 0.00211 -0.00147 1.94984 A40 1.88412 -0.00008 0.00090 -0.00089 0.00002 1.88414 A41 1.88371 0.00027 0.00089 -0.00073 0.00017 1.88388 A42 1.88258 0.00011 -0.00069 0.00025 -0.00045 1.88214 D1 -3.13578 0.00009 -0.00171 0.00255 0.00084 -3.13494 D2 -1.01807 -0.00006 -0.00289 0.00051 -0.00239 -1.02046 D3 1.01154 -0.00006 -0.00208 0.00001 -0.00207 1.00947 D4 -1.03423 0.00010 -0.00206 0.00273 0.00067 -1.03355 D5 1.08348 -0.00006 -0.00324 0.00069 -0.00256 1.08093 D6 3.11309 -0.00005 -0.00243 0.00019 -0.00224 3.11085 D7 1.04715 0.00011 -0.00254 0.00332 0.00077 1.04792 D8 -3.11833 -0.00004 -0.00372 0.00127 -0.00246 -3.12078 D9 -1.08872 -0.00004 -0.00291 0.00077 -0.00214 -1.09086 D10 -3.12120 0.00011 0.03432 -0.00314 0.03118 -3.09002 D11 0.04690 0.00003 0.02727 -0.00260 0.02466 0.07156 D12 1.03062 0.00013 0.03636 -0.00222 0.03417 1.06479 D13 -2.08446 0.00004 0.02931 -0.00168 0.02765 -2.05682 D14 -0.97814 0.00009 0.03571 -0.00241 0.03329 -0.94485 D15 2.18996 0.00001 0.02866 -0.00187 0.02677 2.21673 D16 -3.06122 -0.00020 0.00674 -0.00487 0.00166 -3.05956 D17 0.09513 0.00005 -0.03702 -0.00232 -0.03910 0.05603 D18 0.05373 -0.00011 0.01381 -0.00538 0.00819 0.06192 D19 -3.07310 0.00014 -0.02995 -0.00283 -0.03257 -3.10567 D20 -1.53452 0.00013 -0.08558 0.00134 -0.08418 -1.61870 D21 0.58610 -0.00011 -0.08078 -0.00012 -0.08087 0.50523 D22 2.60102 0.00050 -0.08133 0.00052 -0.08077 2.52025 D23 1.59293 -0.00006 -0.04411 -0.00107 -0.04520 1.54772 D24 -2.56964 -0.00030 -0.03931 -0.00252 -0.04189 -2.61152 D25 -0.55472 0.00031 -0.03985 -0.00189 -0.04179 -0.59651 D26 1.49180 0.00105 0.03401 -0.00385 0.03036 1.52216 D27 -2.65635 -0.00008 0.02761 -0.00053 0.02727 -2.62908 D28 -0.66437 0.00039 0.02616 0.00069 0.02705 -0.63732 D29 -1.63467 0.00125 -0.00983 -0.00124 -0.01126 -1.64593 D30 0.50036 0.00012 -0.01623 0.00208 -0.01435 0.48601 D31 2.49234 0.00059 -0.01768 0.00330 -0.01457 2.47777 D32 3.04507 0.00023 0.02827 0.00339 0.03167 3.07674 D33 -1.15469 0.00052 0.02736 0.00400 0.03137 -1.12332 D34 0.97027 0.00016 0.02569 0.00406 0.02976 1.00004 D35 0.94564 0.00027 0.02734 0.00292 0.03026 0.97590 D36 3.02907 0.00056 0.02643 0.00354 0.02996 3.05903 D37 -1.12915 0.00021 0.02476 0.00359 0.02835 -1.10080 D38 -1.11782 -0.00023 0.02715 0.00370 0.03084 -1.08698 D39 0.96560 0.00006 0.02623 0.00432 0.03055 0.99615 D40 3.09057 -0.00030 0.02457 0.00437 0.02894 3.11950 D41 -3.08277 -0.00049 -0.00997 0.00104 -0.00893 -3.09171 D42 -0.99709 -0.00032 -0.00721 -0.00059 -0.00781 -1.00490 D43 1.11079 -0.00047 -0.00891 0.00052 -0.00839 1.10239 D44 1.08830 0.00020 -0.00381 -0.00283 -0.00663 1.08167 D45 -3.10920 0.00037 -0.00105 -0.00446 -0.00550 -3.11470 D46 -1.00133 0.00022 -0.00274 -0.00335 -0.00608 -1.00741 D47 -0.92802 -0.00019 -0.00449 -0.00267 -0.00717 -0.93519 D48 1.15767 -0.00001 -0.00173 -0.00431 -0.00604 1.15162 D49 -3.01765 -0.00016 -0.00343 -0.00319 -0.00662 -3.02427 Item Value Threshold Converged? Maximum Force 0.003920 0.000450 NO RMS Force 0.000734 0.000300 NO Maximum Displacement 0.145834 0.001800 NO RMS Displacement 0.034912 0.001200 NO Predicted change in Energy=-7.649777D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.061261 -0.755097 0.387891 2 6 0 0.068718 -0.089128 1.760231 3 6 0 1.481557 0.076749 2.320113 4 7 0 1.615998 0.608451 3.579121 5 6 0 2.981003 0.859441 4.059681 6 6 0 3.610484 -0.277625 4.862629 7 1 0 4.642488 -0.019998 5.115289 8 1 0 3.076892 -0.461662 5.797688 9 1 0 3.626157 -1.198171 4.278059 10 1 0 3.592913 1.061642 3.181422 11 1 0 2.950568 1.770842 4.664219 12 6 0 0.480738 0.959269 4.434551 13 6 0 -0.065315 -0.173225 5.309973 14 1 0 -0.937468 0.178298 5.867692 15 1 0 -0.373620 -1.030262 4.708514 16 1 0 0.676391 -0.520016 6.030094 17 1 0 0.803857 1.786716 5.071617 18 1 0 -0.323500 1.356683 3.813689 19 8 0 2.459704 -0.236405 1.653968 20 1 0 -0.401414 0.898519 1.699890 21 1 0 -0.538306 -0.665743 2.463254 22 1 0 -0.962979 -0.849309 0.019971 23 1 0 0.637439 -0.174873 -0.332718 24 1 0 0.506779 -1.749354 0.431454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525413 0.000000 3 C 2.538245 1.528757 0.000000 4 N 3.802685 2.487781 1.373274 0.000000 5 C 4.961216 3.829968 2.426323 1.468731 0.000000 6 C 5.731338 4.712167 3.335011 2.531896 1.527708 7 H 6.623919 5.672792 4.220646 3.451725 2.155981 8 H 6.200486 5.048658 3.863743 2.863807 2.185218 9 H 5.295111 4.497200 3.171479 2.791619 2.167413 10 H 4.855607 3.970391 2.483887 2.066819 1.089339 11 H 5.745906 4.494184 3.243882 2.075974 1.094094 12 C 4.414801 2.901876 2.500266 1.464121 2.530181 13 C 4.957971 3.553267 3.375583 2.536469 3.451040 14 H 5.647734 4.237354 4.295033 3.455833 4.368898 15 H 4.351162 3.126303 3.220499 2.814158 3.904543 16 H 5.680502 4.334359 3.842965 2.857196 3.331166 17 H 5.380478 3.876145 3.309688 2.067710 2.573677 18 H 4.042740 2.541830 2.669688 2.092015 3.350746 19 O 2.761253 2.397873 1.224167 2.265355 2.694455 20 H 2.160984 1.095496 2.146058 2.772292 4.124426 21 H 2.162081 1.093254 2.156763 2.740393 4.154551 22 H 1.092387 2.161198 3.481952 4.630738 5.898650 23 H 1.089917 2.170536 2.795239 4.107756 5.084807 24 H 1.090382 2.171151 2.802121 4.086248 5.107997 6 7 8 9 10 6 C 0.000000 7 H 1.093271 0.000000 8 H 1.092211 1.764037 0.000000 9 H 1.090583 1.766911 1.775784 0.000000 10 H 2.149512 2.451815 3.071088 2.512065 0.000000 11 H 2.161267 2.504629 2.506947 3.069295 1.764726 12 C 3.392413 4.329265 3.258405 3.817420 3.356553 13 C 3.704391 4.714317 3.192886 3.967659 4.408884 14 H 4.679945 5.633946 4.065653 5.024766 5.340477 15 H 4.057499 5.132976 3.662736 4.026375 4.737241 16 H 3.167117 4.100831 2.412431 3.497233 4.372948 17 H 3.490321 4.242784 3.278578 4.183857 3.446361 18 H 4.387194 5.315116 4.336508 4.726808 3.978078 19 O 3.409032 4.097819 4.195483 3.028442 2.302652 20 H 5.242286 6.160323 5.544426 5.221532 4.263356 21 H 4.808336 5.855843 4.922373 4.573811 4.535041 22 H 6.685411 7.620452 7.060654 6.270023 5.865378 23 H 5.986751 6.763519 6.604169 5.589171 4.755310 24 H 5.606629 6.483292 6.087701 4.983040 4.998825 11 12 13 14 15 11 H 0.000000 12 C 2.609877 0.000000 13 C 3.645811 1.532018 0.000000 14 H 4.370511 2.162202 1.093285 0.000000 15 H 4.347225 2.182479 1.091475 1.766985 0.000000 16 H 3.505072 2.184564 1.090397 1.765944 1.763363 17 H 2.185084 1.093128 2.157230 2.500592 3.074681 18 H 3.407998 1.090966 2.155491 2.446318 2.549653 19 O 3.651246 3.616294 4.443656 5.428464 4.241247 20 H 4.558945 2.874066 3.780780 4.263408 3.573904 21 H 4.790974 2.750477 2.927474 3.530147 2.280611 22 H 6.614384 4.984354 5.408050 5.937379 4.728902 23 H 5.840012 4.902824 5.686283 6.407038 5.212288 24 H 6.023303 4.833436 5.158626 5.945955 4.425544 16 17 18 19 20 16 H 0.000000 17 H 2.501188 0.000000 18 H 3.071519 1.743056 0.000000 19 O 4.734038 4.302926 3.866336 0.000000 20 H 4.682369 3.689189 2.164286 3.078337 0.000000 21 H 3.770819 3.823547 2.441316 3.134858 1.745960 22 H 6.238393 5.965690 4.434820 3.841920 2.488450 23 H 6.372285 5.751726 4.523468 2.696545 2.522475 24 H 5.734528 5.841504 4.666514 2.756351 3.073268 21 22 23 24 21 H 0.000000 22 H 2.486699 0.000000 23 H 3.072586 1.772171 0.000000 24 H 2.528760 1.771889 1.754999 0.000000 Stoichiometry C7H15NO Framework group C1[X(C7H15NO)] Deg. of freedom 66 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 3.197396 -0.092354 -0.315376 2 6 0 1.873773 0.543173 0.098163 3 6 0 0.729135 -0.469281 0.141024 4 7 0 -0.528417 -0.005814 0.440428 5 6 0 -1.596007 -1.004537 0.581774 6 6 0 -2.394643 -1.291558 -0.688537 7 1 0 -3.115354 -2.090623 -0.495376 8 1 0 -2.953693 -0.416140 -1.026223 9 1 0 -1.734170 -1.620054 -1.491804 10 1 0 -1.124613 -1.924249 0.926123 11 1 0 -2.266071 -0.654661 1.372750 12 6 0 -0.839896 1.408991 0.652456 13 6 0 -1.184512 2.208672 -0.608031 14 1 0 -1.349587 3.257401 -0.346900 15 1 0 -0.376653 2.167565 -1.340830 16 1 0 -2.089861 1.835492 -1.087660 17 1 0 -1.680823 1.450462 1.349629 18 1 0 -0.002857 1.884888 1.165383 19 8 0 0.936761 -1.658013 -0.064869 20 1 0 1.971659 1.002023 1.088106 21 1 0 1.616515 1.357924 -0.583894 22 1 0 3.989420 0.659883 -0.327508 23 1 0 3.483184 -0.886879 0.373807 24 1 0 3.126262 -0.536871 -1.308490 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0672629 1.1602109 0.8415305 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 351 symmetry adapted cartesian basis functions of A symmetry. There are 333 symmetry adapted basis functions of A symmetry. 333 basis functions, 498 primitive gaussians, 351 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 487.1340653568 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 333 RedAO= T EigKep= 1.74D-05 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199662/Gau-1694600.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999980 -0.005893 -0.002229 -0.001012 Ang= -0.73 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -405.901612917 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0045 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 0.000060011 0.000056926 -0.000165591 2 6 -0.000004019 -0.000130136 0.000169121 3 6 -0.000066149 0.000217779 0.000254002 4 7 0.000322494 -0.001563067 -0.000602925 5 6 -0.000832687 0.002537866 0.000720724 6 6 -0.000355480 -0.000362493 0.000158872 7 1 -0.000020633 -0.000054763 0.000032044 8 1 -0.000133529 -0.000539960 -0.000307532 9 1 -0.000171276 -0.000205841 0.000016510 10 1 -0.000242593 -0.000271214 0.000323482 11 1 -0.000120904 -0.000176405 -0.000032421 12 6 0.000460327 0.001272694 -0.000691635 13 6 0.000638156 -0.000094467 0.000124656 14 1 0.000030262 -0.000012344 0.000080131 15 1 -0.000045507 0.000082542 0.000060538 16 1 0.000513862 -0.000047088 -0.000022056 17 1 -0.000105962 -0.000265514 -0.000019518 18 1 0.000085725 -0.000214434 0.000057086 19 8 0.000084563 -0.000255333 -0.000310257 20 1 0.000095687 0.000118604 0.000029482 21 1 -0.000123830 0.000022473 -0.000018160 22 1 -0.000028271 -0.000017284 0.000056224 23 1 -0.000019238 -0.000055266 0.000070787 24 1 -0.000021007 -0.000043275 0.000016437 ------------------------------------------------------------------- Cartesian Forces: Max 0.002537866 RMS 0.000459453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003154559 RMS 0.000592335 Search for a local minimum. Step number 20 out of a maximum of 124 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 16 17 18 19 20 DE= -3.29D-05 DEPred=-7.65D-06 R= 4.30D+00 TightC=F SS= 1.41D+00 RLast= 2.13D-01 DXNew= 2.7955D+00 6.3970D-01 Trust test= 4.30D+00 RLast= 2.13D-01 DXMaxT set to 1.66D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 1 0 -1 0 1 1 1 0 Eigenvalues --- 0.00087 0.00244 0.00391 0.00437 0.00453 Eigenvalues --- 0.00624 0.01041 0.02401 0.03802 0.03934 Eigenvalues --- 0.04323 0.04917 0.05337 0.05356 0.05415 Eigenvalues --- 0.05472 0.05589 0.05617 0.05649 0.05767 Eigenvalues --- 0.05929 0.09383 0.09807 0.09981 0.12710 Eigenvalues --- 0.13292 0.13500 0.15535 0.15828 0.15944 Eigenvalues --- 0.15999 0.16011 0.16027 0.16058 0.16121 Eigenvalues --- 0.16276 0.21865 0.22184 0.23418 0.24810 Eigenvalues --- 0.25674 0.29152 0.29548 0.29896 0.29944 Eigenvalues --- 0.31399 0.32144 0.32735 0.33576 0.33811 Eigenvalues --- 0.33956 0.34038 0.34141 0.34314 0.34464 Eigenvalues --- 0.34507 0.34521 0.34531 0.34746 0.34814 Eigenvalues --- 0.34831 0.36604 0.41022 0.52187 0.93206 Eigenvalues --- 2.09010 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.69053622D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.85753 1.37253 -1.00665 -0.92203 1.15995 RFO-DIIS coefs: -0.34068 -0.05728 -0.06338 Iteration 1 RMS(Cart)= 0.02831836 RMS(Int)= 0.00043796 Iteration 2 RMS(Cart)= 0.00051112 RMS(Int)= 0.00008184 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00008184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88261 0.00005 -0.00047 0.00028 -0.00019 2.88242 R2 2.06431 0.00001 0.00005 -0.00007 -0.00002 2.06429 R3 2.05964 -0.00009 0.00037 -0.00010 0.00028 2.05992 R4 2.06052 0.00003 -0.00027 0.00008 -0.00019 2.06033 R5 2.88893 -0.00002 -0.00078 0.00060 -0.00018 2.88875 R6 2.07019 0.00006 -0.00038 0.00010 -0.00028 2.06990 R7 2.06595 0.00004 0.00013 0.00018 0.00031 2.06626 R8 2.59511 -0.00006 -0.00114 -0.00004 -0.00118 2.59393 R9 2.31334 0.00030 0.00016 0.00010 0.00026 2.31361 R10 2.77550 -0.00129 0.00011 0.00002 0.00013 2.77563 R11 2.76679 -0.00129 0.00166 -0.00142 0.00024 2.76703 R12 2.88695 0.00053 -0.00177 0.00095 -0.00082 2.88613 R13 2.05855 -0.00045 0.00111 -0.00040 0.00070 2.05926 R14 2.06754 -0.00016 0.00041 -0.00080 -0.00039 2.06714 R15 2.06598 -0.00003 0.00006 0.00012 0.00017 2.06615 R16 2.06398 -0.00011 0.00002 0.00012 0.00014 2.06412 R17 2.06090 0.00016 -0.00051 -0.00007 -0.00058 2.06032 R18 2.89509 -0.00021 -0.00354 0.00230 -0.00124 2.89385 R19 2.06571 -0.00024 0.00088 -0.00068 0.00020 2.06591 R20 2.06163 -0.00017 -0.00056 -0.00009 -0.00065 2.06098 R21 2.06601 0.00001 -0.00052 0.00047 -0.00006 2.06595 R22 2.06259 -0.00008 -0.00004 0.00012 0.00008 2.06267 R23 2.06055 0.00035 -0.00056 0.00031 -0.00025 2.06030 A1 1.92329 -0.00007 0.00116 -0.00102 0.00014 1.92343 A2 1.93886 0.00001 -0.00063 0.00057 -0.00006 1.93880 A3 1.93923 -0.00001 0.00066 -0.00045 0.00021 1.93944 A4 1.89536 0.00005 -0.00126 0.00059 -0.00067 1.89470 A5 1.89433 0.00001 0.00083 -0.00023 0.00060 1.89493 A6 1.87113 0.00001 -0.00082 0.00058 -0.00024 1.87090 A7 1.96208 0.00008 -0.00117 0.00057 -0.00059 1.96149 A8 1.91979 0.00008 -0.00032 -0.00005 -0.00035 1.91943 A9 1.92362 -0.00010 0.00105 -0.00056 0.00051 1.92412 A10 1.89543 -0.00017 0.00455 -0.00239 0.00216 1.89759 A11 1.91226 0.00009 -0.00395 0.00227 -0.00168 1.91058 A12 1.84693 0.00001 -0.00010 0.00012 0.00000 1.84694 A13 2.05810 -0.00052 0.00122 0.00036 0.00155 2.05965 A14 2.10761 -0.00003 -0.00043 0.00066 0.00020 2.10781 A15 2.11730 0.00056 -0.00063 -0.00103 -0.00169 2.11561 A16 2.04555 0.00218 -0.00077 -0.00068 -0.00195 2.04360 A17 2.15617 0.00099 -0.00260 0.00264 -0.00046 2.15570 A18 2.08118 -0.00315 0.00467 -0.00194 0.00223 2.08341 A19 2.01277 -0.00270 0.00105 -0.00136 -0.00031 2.01245 A20 1.86500 0.00097 0.00079 0.00099 0.00177 1.86677 A21 1.87265 0.00071 -0.00157 0.00071 -0.00087 1.87179 A22 1.90757 0.00040 0.00257 -0.00199 0.00057 1.90815 A23 1.91884 0.00097 -0.00232 0.00163 -0.00069 1.91815 A24 1.88229 -0.00024 -0.00059 0.00013 -0.00045 1.88184 A25 1.91243 0.00013 0.00125 -0.00053 0.00073 1.91316 A26 1.95420 0.00031 -0.00424 0.00220 -0.00204 1.95215 A27 1.93098 -0.00011 0.00178 -0.00159 0.00019 1.93117 A28 1.87866 -0.00001 0.00021 0.00057 0.00078 1.87944 A29 1.88517 0.00002 -0.00011 0.00032 0.00021 1.88538 A30 1.90042 -0.00035 0.00120 -0.00098 0.00022 1.90064 A31 2.01873 -0.00185 0.00314 -0.00237 0.00077 2.01950 A32 1.86782 0.00060 -0.00174 0.00210 0.00037 1.86819 A33 1.90327 0.00066 -0.00163 0.00041 -0.00123 1.90205 A34 1.90911 -0.00003 -0.00323 0.00212 -0.00111 1.90799 A35 1.90892 0.00088 0.00428 -0.00271 0.00158 1.91050 A36 1.84816 -0.00015 -0.00136 0.00084 -0.00053 1.84763 A37 1.91575 0.00016 -0.00123 0.00103 -0.00021 1.91554 A38 1.94576 0.00009 0.00302 -0.00209 0.00092 1.94668 A39 1.94984 -0.00049 -0.00242 0.00204 -0.00039 1.94945 A40 1.88414 -0.00004 0.00107 -0.00071 0.00035 1.88450 A41 1.88388 0.00018 -0.00040 -0.00040 -0.00080 1.88307 A42 1.88214 0.00012 0.00003 0.00008 0.00010 1.88224 D1 -3.13494 0.00005 -0.00894 0.00368 -0.00525 -3.14019 D2 -1.02046 -0.00005 -0.00412 0.00098 -0.00314 -1.02360 D3 1.00947 -0.00005 -0.00382 0.00077 -0.00305 1.00642 D4 -1.03355 0.00008 -0.01016 0.00413 -0.00603 -1.03959 D5 1.08093 -0.00002 -0.00535 0.00143 -0.00392 1.07701 D6 3.11085 -0.00003 -0.00504 0.00121 -0.00383 3.10703 D7 1.04792 0.00009 -0.01117 0.00494 -0.00624 1.04168 D8 -3.12078 -0.00001 -0.00636 0.00224 -0.00412 -3.12490 D9 -1.09086 -0.00001 -0.00606 0.00203 -0.00403 -1.09489 D10 -3.09002 0.00009 -0.00315 0.00017 -0.00299 -3.09301 D11 0.07156 0.00004 -0.00691 0.00034 -0.00656 0.06500 D12 1.06479 0.00005 -0.00520 0.00153 -0.00366 1.06112 D13 -2.05682 0.00000 -0.00896 0.00170 -0.00724 -2.06405 D14 -0.94485 0.00009 -0.00541 0.00148 -0.00395 -0.94880 D15 2.21673 0.00003 -0.00917 0.00165 -0.00752 2.20921 D16 -3.05956 -0.00001 0.00207 -0.00517 -0.00311 -3.06267 D17 0.05603 0.00021 -0.00624 -0.00408 -0.01033 0.04571 D18 0.06192 0.00003 0.00581 -0.00532 0.00050 0.06243 D19 -3.10567 0.00026 -0.00249 -0.00424 -0.00671 -3.11238 D20 -1.61870 0.00052 0.03194 0.00324 0.03519 -1.58351 D21 0.50523 0.00000 0.03648 0.00054 0.03704 0.54227 D22 2.52025 0.00055 0.03544 0.00151 0.03696 2.55721 D23 1.54772 0.00024 0.04001 0.00213 0.04213 1.58986 D24 -2.61152 -0.00027 0.04456 -0.00057 0.04398 -2.56754 D25 -0.59651 0.00027 0.04352 0.00040 0.04391 -0.55260 D26 1.52216 0.00066 0.01866 -0.00255 0.01612 1.53828 D27 -2.62908 -0.00015 0.01524 0.00021 0.01547 -2.61361 D28 -0.63732 0.00031 0.01195 0.00247 0.01444 -0.62288 D29 -1.64593 0.00097 0.01013 -0.00142 0.00869 -1.63725 D30 0.48601 0.00015 0.00671 0.00134 0.00804 0.49405 D31 2.47777 0.00061 0.00342 0.00360 0.00701 2.48478 D32 3.07674 -0.00001 0.02684 -0.00132 0.02553 3.10227 D33 -1.12332 0.00027 0.02524 0.00045 0.02569 -1.09763 D34 1.00004 -0.00005 0.02510 -0.00041 0.02469 1.02473 D35 0.97590 0.00027 0.02318 -0.00017 0.02300 0.99891 D36 3.05903 0.00055 0.02157 0.00159 0.02317 3.08219 D37 -1.10080 0.00023 0.02143 0.00074 0.02217 -1.07863 D38 -1.08698 -0.00026 0.02372 -0.00009 0.02362 -1.06335 D39 0.99615 0.00002 0.02211 0.00167 0.02378 1.01993 D40 3.11950 -0.00030 0.02197 0.00082 0.02279 -3.14089 D41 -3.09171 -0.00036 0.00471 0.00190 0.00660 -3.08510 D42 -1.00490 -0.00025 0.00714 0.00036 0.00749 -0.99740 D43 1.10239 -0.00038 0.00758 0.00042 0.00800 1.11039 D44 1.08167 0.00017 0.00727 -0.00083 0.00644 1.08811 D45 -3.11470 0.00027 0.00970 -0.00237 0.00733 -3.10737 D46 -1.00741 0.00015 0.01014 -0.00231 0.00784 -0.99957 D47 -0.93519 -0.00013 0.00832 -0.00150 0.00682 -0.92837 D48 1.15162 -0.00002 0.01076 -0.00305 0.00771 1.15933 D49 -3.02427 -0.00014 0.01119 -0.00298 0.00821 -3.01606 Item Value Threshold Converged? Maximum Force 0.003155 0.000450 NO RMS Force 0.000592 0.000300 NO Maximum Displacement 0.129956 0.001800 NO RMS Displacement 0.028328 0.001200 NO Predicted change in Energy=-5.279904D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071805 -0.759636 0.389655 2 6 0 0.070737 -0.095956 1.763009 3 6 0 1.480813 0.075105 2.328013 4 7 0 1.610816 0.608174 3.586228 5 6 0 2.975273 0.858521 4.068879 6 6 0 3.619620 -0.296293 4.832937 7 1 0 4.641619 -0.026508 5.112527 8 1 0 3.075416 -0.530432 5.750602 9 1 0 3.664918 -1.190800 4.211239 10 1 0 3.582485 1.096783 3.195955 11 1 0 2.936674 1.749010 4.703012 12 6 0 0.472036 0.968272 4.433300 13 6 0 -0.074067 -0.151684 5.323548 14 1 0 -0.952664 0.204366 5.868065 15 1 0 -0.371944 -1.021708 4.735553 16 1 0 0.663602 -0.480175 6.056088 17 1 0 0.790947 1.805415 5.059916 18 1 0 -0.329823 1.355717 3.803727 19 8 0 2.462595 -0.239017 1.667437 20 1 0 -0.405628 0.888521 1.702477 21 1 0 -0.534565 -0.677447 2.463755 22 1 0 -0.950829 -0.862855 0.019719 23 1 0 0.643183 -0.172337 -0.329263 24 1 0 0.527327 -1.749296 0.431912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525311 0.000000 3 C 2.537583 1.528661 0.000000 4 N 3.802307 2.488327 1.372650 0.000000 5 C 4.958352 3.829412 2.424411 1.468799 0.000000 6 C 5.704773 4.696718 3.314676 2.531331 1.527273 7 H 6.612579 5.667192 4.213614 3.452272 2.156197 8 H 6.149307 5.011763 3.824076 2.850613 2.183440 9 H 5.263162 4.484490 3.149504 2.801122 2.166932 10 H 4.862766 3.975970 2.492825 2.068461 1.089712 11 H 5.753767 4.501235 3.249940 2.075238 1.093885 12 C 4.415532 2.902426 2.499523 1.464247 2.532004 13 C 4.973348 3.563918 3.382649 2.536630 3.448649 14 H 5.656131 4.241347 4.297730 3.455614 4.369631 15 H 4.376349 3.144678 3.229854 2.812259 3.896611 16 H 5.704103 4.350821 3.856776 2.860407 3.329404 17 H 5.376616 3.873437 3.306537 2.068170 2.578768 18 H 4.036324 2.536204 2.663851 2.090982 3.352786 19 O 2.760372 2.398038 1.224308 2.263850 2.689675 20 H 2.160525 1.095346 2.147463 2.773654 4.126894 21 H 2.162483 1.093419 2.155576 2.741427 4.153864 22 H 1.092376 2.161201 3.481504 4.630976 5.896873 23 H 1.090062 2.170514 2.797135 4.108111 5.083795 24 H 1.090281 2.171135 2.798709 4.084278 5.101047 6 7 8 9 10 6 C 0.000000 7 H 1.093361 0.000000 8 H 1.092285 1.764674 0.000000 9 H 1.090276 1.766873 1.775735 0.000000 10 H 2.149826 2.461056 3.071021 2.504123 0.000000 11 H 2.160222 2.495397 2.512479 3.068332 1.764566 12 C 3.415570 4.340088 3.280089 3.860751 3.349990 13 C 3.728931 4.722064 3.200792 4.036954 4.410860 14 H 4.714650 5.649792 4.096236 5.100355 5.338928 15 H 4.058114 5.125266 3.627115 4.074279 4.742982 16 H 3.204364 4.113483 2.431603 3.593933 4.380301 17 H 3.531301 4.264550 3.339465 4.237601 3.430626 18 H 4.403012 5.323415 4.352417 4.754868 3.967693 19 O 3.370812 4.081905 4.139167 2.970252 2.318379 20 H 5.235091 6.159580 5.524347 5.214097 4.263671 21 H 4.797452 5.850863 4.884356 4.577432 4.542478 22 H 6.661611 7.609970 7.011717 6.243517 5.871933 23 H 5.960105 6.754394 6.558106 5.548361 4.762071 24 H 5.571581 6.465567 6.022197 4.943654 5.007404 11 12 13 14 15 11 H 0.000000 12 C 2.599372 0.000000 13 C 3.614174 1.531362 0.000000 14 H 4.343986 2.161451 1.093253 0.000000 15 H 4.315656 2.182585 1.091518 1.767222 0.000000 16 H 3.459325 2.183606 1.090265 1.765294 1.763357 17 H 2.175937 1.093234 2.155919 2.501328 3.074110 18 H 3.410777 1.090621 2.155812 2.444388 2.553864 19 O 3.659469 3.615227 4.450778 5.431929 4.249771 20 H 4.573252 2.869503 3.782078 4.256693 3.584642 21 H 4.790768 2.756944 2.943960 3.541430 2.303482 22 H 6.623274 4.985707 5.422645 5.944924 4.753886 23 H 5.854525 4.900234 5.698171 6.410578 5.234910 24 H 6.023736 4.837286 5.180941 5.963131 4.456389 16 17 18 19 20 16 H 0.000000 17 H 2.496497 0.000000 18 H 3.070916 1.742518 0.000000 19 O 4.749188 4.299189 3.860636 0.000000 20 H 4.687271 3.680338 2.153896 3.082089 0.000000 21 H 3.792015 3.829052 2.443603 3.131982 1.745974 22 H 6.260239 5.962973 4.430172 3.841304 2.489225 23 H 6.392800 5.742525 4.512571 2.702132 2.520594 24 H 5.767201 5.841566 4.663148 2.748223 3.072917 21 22 23 24 21 H 0.000000 22 H 2.486155 0.000000 23 H 3.072975 1.771857 0.000000 24 H 2.530783 1.772180 1.754881 0.000000 Stoichiometry C7H15NO Framework group C1[X(C7H15NO)] Deg. of freedom 66 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 3.194575 -0.094215 -0.312992 2 6 0 1.871187 0.548508 0.089661 3 6 0 0.725914 -0.462499 0.144623 4 7 0 -0.531392 0.003108 0.438835 5 6 0 -1.597160 -0.996657 0.587081 6 6 0 -2.361727 -1.330388 -0.692225 7 1 0 -3.101359 -2.108591 -0.485382 8 1 0 -2.894931 -0.461958 -1.085433 9 1 0 -1.683197 -1.705105 -1.458962 10 1 0 -1.131766 -1.902101 0.975735 11 1 0 -2.288940 -0.622885 1.347555 12 6 0 -0.840909 1.419025 0.647162 13 6 0 -1.201320 2.212486 -0.612041 14 1 0 -1.356864 3.263537 -0.354554 15 1 0 -0.406327 2.162610 -1.358304 16 1 0 -2.116742 1.841730 -1.073799 17 1 0 -1.673748 1.464267 1.353911 18 1 0 0.001840 1.896272 1.148623 19 8 0 0.931788 -1.653367 -0.051279 20 1 0 1.969120 1.022638 1.072205 21 1 0 1.614297 1.352744 -0.605160 22 1 0 3.986510 0.657726 -0.339608 23 1 0 3.481408 -0.875381 0.391098 24 1 0 3.122779 -0.557881 -1.297152 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0519534 1.1660764 0.8422244 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 351 symmetry adapted cartesian basis functions of A symmetry. There are 333 symmetry adapted basis functions of A symmetry. 333 basis functions, 498 primitive gaussians, 351 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 487.1905498546 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 333 RedAO= T EigKep= 1.73D-05 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199662/Gau-1694600.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999991 0.003885 0.000680 -0.001802 Ang= 0.50 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -405.901666816 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0045 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 0.000053570 0.000109620 -0.000292447 2 6 0.000004748 -0.000185750 0.000210865 3 6 0.000099479 -0.000040698 0.000087376 4 7 0.000029697 -0.001449486 -0.000603841 5 6 -0.000799456 0.002772194 0.000933844 6 6 -0.000381807 -0.000461790 0.000306838 7 1 -0.000042573 -0.000050524 -0.000042559 8 1 -0.000017566 -0.000504955 -0.000306446 9 1 -0.000256828 -0.000302243 -0.000052655 10 1 -0.000178008 -0.000339345 0.000382314 11 1 -0.000198124 -0.000143760 -0.000068744 12 6 0.000841631 0.001626680 -0.000669437 13 6 0.000511691 -0.000284449 0.000135362 14 1 0.000004789 -0.000016450 0.000091539 15 1 -0.000054975 0.000122018 -0.000012705 16 1 0.000650651 -0.000132831 0.000066073 17 1 -0.000116901 -0.000243760 -0.000077092 18 1 -0.000085648 -0.000289373 0.000042748 19 8 0.000080208 -0.000168241 -0.000378569 20 1 0.000118396 0.000179404 0.000050690 21 1 -0.000152901 0.000017819 -0.000035821 22 1 -0.000042738 -0.000042282 0.000072611 23 1 -0.000023637 -0.000088869 0.000129639 24 1 -0.000043698 -0.000082930 0.000030417 ------------------------------------------------------------------- Cartesian Forces: Max 0.002772194 RMS 0.000504025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003369924 RMS 0.000636604 Search for a local minimum. Step number 21 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 DE= -5.39D-05 DEPred=-5.28D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 2.7955D+00 3.8780D-01 Trust test= 1.02D+00 RLast= 1.29D-01 DXMaxT set to 1.66D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 -1 0 1 1 1 ITU= 0 Eigenvalues --- 0.00120 0.00239 0.00364 0.00436 0.00480 Eigenvalues --- 0.00613 0.01069 0.02399 0.03787 0.03958 Eigenvalues --- 0.04285 0.04969 0.05335 0.05346 0.05416 Eigenvalues --- 0.05473 0.05589 0.05617 0.05674 0.05764 Eigenvalues --- 0.05919 0.09371 0.09794 0.09975 0.12565 Eigenvalues --- 0.13197 0.13729 0.15587 0.15864 0.15960 Eigenvalues --- 0.15996 0.16006 0.16030 0.16042 0.16157 Eigenvalues --- 0.16258 0.21947 0.22057 0.23456 0.24938 Eigenvalues --- 0.25626 0.29220 0.29562 0.29897 0.29974 Eigenvalues --- 0.31392 0.32114 0.32773 0.33578 0.33817 Eigenvalues --- 0.33950 0.34017 0.34144 0.34332 0.34457 Eigenvalues --- 0.34505 0.34521 0.34547 0.34748 0.34829 Eigenvalues --- 0.34853 0.36661 0.41557 0.52170 0.93159 Eigenvalues --- 1.69940 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.16974543D-04. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 2.28295 -2.00000 0.21664 0.81630 -0.64785 RFO-DIIS coefs: 0.20039 0.13156 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03822451 RMS(Int)= 0.00078418 Iteration 2 RMS(Cart)= 0.00094959 RMS(Int)= 0.00004212 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00004212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88242 0.00010 -0.00029 0.00033 0.00004 2.88246 R2 2.06429 0.00002 -0.00004 0.00007 0.00002 2.06431 R3 2.05992 -0.00014 0.00013 -0.00008 0.00004 2.05996 R4 2.06033 0.00006 -0.00006 -0.00003 -0.00009 2.06024 R5 2.88875 0.00003 -0.00051 0.00051 -0.00001 2.88875 R6 2.06990 0.00011 -0.00002 0.00001 -0.00001 2.06989 R7 2.06626 0.00005 0.00014 0.00006 0.00020 2.06647 R8 2.59393 0.00022 -0.00121 -0.00015 -0.00136 2.59257 R9 2.31361 0.00031 0.00023 0.00023 0.00046 2.31407 R10 2.77563 -0.00120 -0.00008 0.00063 0.00055 2.77618 R11 2.76703 -0.00141 0.00027 -0.00074 -0.00048 2.76655 R12 2.88613 0.00066 -0.00064 0.00032 -0.00032 2.88581 R13 2.05926 -0.00048 0.00030 0.00056 0.00086 2.06011 R14 2.06714 -0.00015 -0.00057 -0.00010 -0.00066 2.06648 R15 2.06615 -0.00006 0.00011 -0.00004 0.00007 2.06622 R16 2.06412 -0.00014 -0.00014 0.00029 0.00015 2.06427 R17 2.06032 0.00027 -0.00031 -0.00037 -0.00068 2.05965 R18 2.89385 -0.00001 -0.00194 0.00118 -0.00076 2.89310 R19 2.06591 -0.00027 -0.00005 0.00022 0.00017 2.06608 R20 2.06098 -0.00006 -0.00101 0.00030 -0.00071 2.06027 R21 2.06595 0.00004 -0.00013 0.00021 0.00008 2.06603 R22 2.06267 -0.00007 -0.00014 0.00031 0.00017 2.06284 R23 2.06030 0.00052 -0.00062 0.00047 -0.00015 2.06015 A1 1.92343 -0.00008 -0.00008 0.00004 -0.00003 1.92340 A2 1.93880 -0.00000 0.00014 -0.00022 -0.00008 1.93872 A3 1.93944 -0.00002 0.00015 -0.00004 0.00011 1.93955 A4 1.89470 0.00008 -0.00030 0.00004 -0.00026 1.89444 A5 1.89493 -0.00000 0.00030 0.00001 0.00031 1.89523 A6 1.87090 0.00003 -0.00022 0.00017 -0.00005 1.87085 A7 1.96149 0.00018 -0.00082 0.00059 -0.00021 1.96128 A8 1.91943 0.00010 -0.00016 -0.00015 -0.00029 1.91915 A9 1.92412 -0.00017 0.00080 -0.00059 0.00022 1.92434 A10 1.89759 -0.00026 0.00108 -0.00059 0.00049 1.89809 A11 1.91058 0.00011 -0.00088 0.00054 -0.00034 1.91024 A12 1.84694 0.00002 -0.00001 0.00018 0.00015 1.84709 A13 2.05965 -0.00066 0.00001 0.00167 0.00168 2.06133 A14 2.10781 -0.00000 0.00033 0.00023 0.00057 2.10838 A15 2.11561 0.00066 -0.00035 -0.00187 -0.00222 2.11339 A16 2.04360 0.00222 -0.00138 -0.00175 -0.00295 2.04065 A17 2.15570 0.00116 -0.00260 0.00243 0.00001 2.15572 A18 2.08341 -0.00337 0.00324 -0.00073 0.00269 2.08611 A19 2.01245 -0.00283 0.00020 -0.00123 -0.00103 2.01142 A20 1.86677 0.00104 0.00067 0.00250 0.00316 1.86994 A21 1.87179 0.00072 -0.00042 -0.00065 -0.00107 1.87071 A22 1.90815 0.00037 0.00069 -0.00118 -0.00049 1.90766 A23 1.91815 0.00107 -0.00094 0.00113 0.00019 1.91834 A24 1.88184 -0.00024 -0.00020 -0.00051 -0.00072 1.88112 A25 1.91316 0.00007 0.00076 -0.00012 0.00064 1.91380 A26 1.95215 0.00040 -0.00121 -0.00071 -0.00192 1.95023 A27 1.93117 -0.00017 -0.00006 -0.00016 -0.00022 1.93095 A28 1.87944 -0.00002 0.00033 0.00093 0.00126 1.88070 A29 1.88538 0.00007 0.00031 0.00003 0.00034 1.88572 A30 1.90064 -0.00036 -0.00009 0.00009 0.00000 1.90064 A31 2.01950 -0.00222 0.00151 -0.00161 -0.00009 2.01941 A32 1.86819 0.00067 -0.00037 0.00191 0.00155 1.86974 A33 1.90205 0.00088 -0.00065 -0.00068 -0.00132 1.90073 A34 1.90799 0.00015 -0.00198 0.00108 -0.00090 1.90709 A35 1.91050 0.00084 0.00118 -0.00027 0.00091 1.91141 A36 1.84763 -0.00018 0.00015 -0.00030 -0.00015 1.84748 A37 1.91554 0.00020 -0.00067 0.00046 -0.00021 1.91533 A38 1.94668 -0.00004 0.00146 -0.00124 0.00021 1.94689 A39 1.94945 -0.00046 -0.00092 0.00118 0.00025 1.94970 A40 1.88450 -0.00002 0.00029 0.00004 0.00033 1.88483 A41 1.88307 0.00018 -0.00024 -0.00077 -0.00100 1.88207 A42 1.88224 0.00016 0.00009 0.00031 0.00039 1.88263 D1 -3.14019 0.00007 -0.00287 0.00002 -0.00285 3.14014 D2 -1.02360 -0.00006 -0.00213 -0.00044 -0.00257 -1.02616 D3 1.00642 -0.00008 -0.00177 -0.00065 -0.00242 1.00400 D4 -1.03959 0.00012 -0.00320 -0.00005 -0.00325 -1.04284 D5 1.07701 -0.00002 -0.00246 -0.00050 -0.00296 1.07404 D6 3.10703 -0.00003 -0.00210 -0.00072 -0.00282 3.10421 D7 1.04168 0.00014 -0.00329 -0.00000 -0.00329 1.03840 D8 -3.12490 0.00000 -0.00255 -0.00046 -0.00300 -3.12791 D9 -1.09489 -0.00001 -0.00219 -0.00067 -0.00286 -1.09775 D10 -3.09301 0.00010 0.00628 -0.00119 0.00510 -3.08791 D11 0.06500 0.00009 0.00506 -0.00300 0.00205 0.06705 D12 1.06112 0.00003 0.00621 -0.00098 0.00526 1.06638 D13 -2.06405 0.00002 0.00499 -0.00279 0.00221 -2.06184 D14 -0.94880 0.00009 0.00615 -0.00116 0.00499 -0.94381 D15 2.20921 0.00008 0.00492 -0.00297 0.00194 2.21115 D16 -3.06267 -0.00005 0.00209 -0.00731 -0.00533 -3.06800 D17 0.04571 0.00023 -0.00381 -0.00928 -0.01297 0.03274 D18 0.06243 -0.00004 0.00335 -0.00547 -0.00225 0.06018 D19 -3.11238 0.00024 -0.00256 -0.00744 -0.00989 -3.12227 D20 -1.58351 0.00057 0.01734 0.03151 0.04886 -1.53465 D21 0.54227 -0.00003 0.01887 0.03106 0.04992 0.59220 D22 2.55721 0.00055 0.01875 0.03137 0.05012 2.60733 D23 1.58986 0.00022 0.02290 0.03334 0.05623 1.64609 D24 -2.56754 -0.00038 0.02442 0.03288 0.05729 -2.51025 D25 -0.55260 0.00019 0.02431 0.03319 0.05749 -0.49511 D26 1.53828 0.00056 0.01656 0.00956 0.02620 1.56448 D27 -2.61361 -0.00021 0.01472 0.01135 0.02615 -2.58746 D28 -0.62288 0.00036 0.01439 0.01165 0.02612 -0.59675 D29 -1.63725 0.00094 0.01082 0.00753 0.01826 -1.61898 D30 0.49405 0.00018 0.00899 0.00932 0.01822 0.51227 D31 2.48478 0.00075 0.00865 0.00962 0.01819 2.50297 D32 3.10227 -0.00008 0.01556 0.01374 0.02930 3.13157 D33 -1.09763 0.00020 0.01571 0.01437 0.03008 -1.06755 D34 1.02473 -0.00010 0.01472 0.01388 0.02861 1.05334 D35 0.99891 0.00024 0.01404 0.01222 0.02626 1.02517 D36 3.08219 0.00052 0.01420 0.01285 0.02704 3.10923 D37 -1.07863 0.00021 0.01321 0.01236 0.02557 -1.05307 D38 -1.06335 -0.00032 0.01442 0.01289 0.02731 -1.03605 D39 1.01993 -0.00004 0.01458 0.01351 0.02809 1.04802 D40 -3.14089 -0.00034 0.01359 0.01303 0.02661 -3.11428 D41 -3.08510 -0.00035 -0.00104 0.00496 0.00391 -3.08119 D42 -0.99740 -0.00027 -0.00020 0.00452 0.00432 -0.99308 D43 1.11039 -0.00041 0.00029 0.00486 0.00515 1.11554 D44 1.08811 0.00020 -0.00010 0.00274 0.00264 1.09075 D45 -3.10737 0.00028 0.00075 0.00230 0.00305 -3.10432 D46 -0.99957 0.00013 0.00123 0.00264 0.00387 -0.99570 D47 -0.92837 -0.00014 0.00018 0.00264 0.00282 -0.92555 D48 1.15933 -0.00006 0.00103 0.00220 0.00323 1.16256 D49 -3.01606 -0.00021 0.00151 0.00254 0.00405 -3.01200 Item Value Threshold Converged? Maximum Force 0.003370 0.000450 NO RMS Force 0.000637 0.000300 NO Maximum Displacement 0.174011 0.001800 NO RMS Displacement 0.038265 0.001200 NO Predicted change in Energy=-5.384085D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.086664 -0.769524 0.393448 2 6 0 0.074438 -0.099981 1.763924 3 6 0 1.480307 0.077530 2.337351 4 7 0 1.602546 0.610202 3.595729 5 6 0 2.965941 0.857997 4.083554 6 6 0 3.628849 -0.321608 4.791460 7 1 0 4.638019 -0.041865 5.105849 8 1 0 3.073647 -0.622515 5.682788 9 1 0 3.709170 -1.176547 4.120230 10 1 0 3.568235 1.145680 3.221615 11 1 0 2.916522 1.717234 4.758156 12 6 0 0.458893 0.979722 4.431667 13 6 0 -0.081495 -0.124953 5.343543 14 1 0 -0.966616 0.234899 5.874918 15 1 0 -0.367324 -1.011110 4.773775 16 1 0 0.654345 -0.429078 6.088223 17 1 0 0.768401 1.832281 5.042163 18 1 0 -0.342748 1.347677 3.790873 19 8 0 2.467960 -0.234449 1.684101 20 1 0 -0.404700 0.882641 1.695730 21 1 0 -0.533501 -0.680395 2.463447 22 1 0 -0.933373 -0.879958 0.018428 23 1 0 0.658420 -0.181884 -0.324927 24 1 0 0.547743 -1.756253 0.442246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525332 0.000000 3 C 2.537419 1.528659 0.000000 4 N 3.802123 2.488973 1.371932 0.000000 5 C 4.955395 3.828733 2.421872 1.469089 0.000000 6 C 5.664822 4.674284 3.286061 2.530602 1.527104 7 H 6.591740 5.656688 4.201188 3.452499 2.156544 8 H 6.076248 4.962439 3.771041 2.835409 2.181987 9 H 5.213168 4.463458 3.117563 2.811661 2.166357 10 H 4.877281 3.985368 2.506454 2.071383 1.090164 11 H 5.765651 4.510559 3.257551 2.074437 1.093535 12 C 4.416517 2.903518 2.498679 1.463995 2.534026 13 C 4.994715 3.583101 3.393731 2.536001 3.441021 14 H 5.671400 4.253964 4.304251 3.454874 4.366033 15 H 4.410411 3.175612 3.245772 2.810131 3.883377 16 H 5.733116 4.375404 3.874004 2.862117 3.319448 17 H 5.370726 3.868084 3.301813 2.069166 2.587923 18 H 4.026094 2.525527 2.655095 2.089527 3.357510 19 O 2.760916 2.398625 1.224551 2.262012 2.683058 20 H 2.160329 1.095339 2.147820 2.777274 4.130802 21 H 2.162740 1.093527 2.155405 2.740510 4.151805 22 H 1.092388 2.161203 3.481384 4.631257 5.894945 23 H 1.090086 2.170493 2.798306 4.109783 5.083376 24 H 1.090234 2.171195 2.797116 4.081320 5.093242 6 7 8 9 10 6 C 0.000000 7 H 1.093399 0.000000 8 H 1.092364 1.765580 0.000000 9 H 1.089918 1.766835 1.775508 0.000000 10 H 2.149657 2.470838 3.070587 2.494015 0.000000 11 H 2.159953 2.485734 2.520726 3.067443 1.764188 12 C 3.445509 4.354682 3.312009 3.912900 3.340625 13 C 3.756343 4.726226 3.212098 4.119646 4.408810 14 H 4.754143 5.663921 4.134706 5.189806 5.332393 15 H 4.055258 5.109126 3.580166 4.131863 4.748638 16 H 3.246662 4.121244 2.460654 3.709941 4.380417 17 H 3.589464 4.300050 3.427912 4.307102 3.409529 18 H 4.422812 5.335544 4.374100 4.785209 3.957353 19 O 3.318274 4.056428 4.062875 2.891864 2.340793 20 H 5.225253 6.157323 5.501002 5.200228 4.264003 21 H 4.782627 5.842484 4.835186 4.581632 4.553416 22 H 6.626270 7.591090 6.943159 6.202092 5.884563 23 H 5.917803 6.734251 6.490001 5.482322 4.775710 24 H 5.519700 6.435734 5.926959 4.884491 5.026876 11 12 13 14 15 11 H 0.000000 12 C 2.586593 0.000000 13 C 3.567133 1.530962 0.000000 14 H 4.303863 2.160975 1.093294 0.000000 15 H 4.269397 2.182450 1.091609 1.767543 0.000000 16 H 3.390159 2.183368 1.090184 1.764618 1.763616 17 H 2.169867 1.093324 2.154975 2.501079 3.073561 18 H 3.419803 1.090246 2.155846 2.443508 2.555500 19 O 3.668800 3.613818 4.461303 5.438709 4.264753 20 H 4.594074 2.870638 3.798189 4.266255 3.614146 21 H 4.787167 2.759478 2.967789 3.558579 2.339787 22 H 6.635670 4.987332 5.445417 5.961752 4.790713 23 H 5.877364 4.900441 5.716840 6.422813 5.266547 24 H 6.025223 4.838278 5.203825 5.980961 4.489402 16 17 18 19 20 16 H 0.000000 17 H 2.494192 0.000000 18 H 3.070646 1.742188 0.000000 19 O 4.766904 4.293770 3.852492 0.000000 20 H 4.704909 3.671048 2.147026 3.082239 0.000000 21 H 3.822713 3.828611 2.431362 3.132892 1.746155 22 H 6.290194 5.957364 4.420694 3.841902 2.489898 23 H 6.417913 5.733638 4.503521 2.704328 2.519224 24 H 5.800846 5.838279 4.651953 2.746875 3.072805 21 22 23 24 21 H 0.000000 22 H 2.485526 0.000000 23 H 3.073144 1.771723 0.000000 24 H 2.532156 1.772348 1.754833 0.000000 Stoichiometry C7H15NO Framework group C1[X(C7H15NO)] Deg. of freedom 66 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 3.190131 -0.090565 -0.315855 2 6 0 1.867990 0.557259 0.082775 3 6 0 0.722670 -0.452813 0.152025 4 7 0 -0.535074 0.014786 0.437729 5 6 0 -1.598119 -0.987380 0.592066 6 6 0 -2.311792 -1.383874 -0.698480 7 1 0 -3.073597 -2.137401 -0.480828 8 1 0 -2.810582 -0.530560 -1.163586 9 1 0 -1.607091 -1.812273 -1.411074 10 1 0 -1.143467 -1.871816 1.038746 11 1 0 -2.319885 -0.585063 1.308317 12 6 0 -0.844148 1.431403 0.640090 13 6 0 -1.231413 2.212853 -0.618165 14 1 0 -1.380731 3.266421 -0.367183 15 1 0 -0.453140 2.155070 -1.381421 16 1 0 -2.157437 1.839375 -1.055767 17 1 0 -1.663039 1.482282 1.362714 18 1 0 0.007462 1.913591 1.120601 19 8 0 0.927553 -1.646501 -0.028693 20 1 0 1.968954 1.042653 1.059488 21 1 0 1.609227 1.353476 -0.620704 22 1 0 3.981665 0.661224 -0.355820 23 1 0 3.479999 -0.861534 0.398197 24 1 0 3.114845 -0.568236 -1.292980 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0325547 1.1737769 0.8434662 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 351 symmetry adapted cartesian basis functions of A symmetry. There are 333 symmetry adapted basis functions of A symmetry. 333 basis functions, 498 primitive gaussians, 351 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 487.2786578841 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 333 RedAO= T EigKep= 1.72D-05 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199662/Gau-1694600.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999981 0.005014 0.000903 -0.003326 Ang= 0.70 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -405.901741746 A.U. after 9 cycles NFock= 9 Conv=0.83D-08 -V/T= 2.0045 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 0.000037054 0.000163869 -0.000317857 2 6 0.000031754 -0.000167700 0.000194969 3 6 0.000285040 -0.000325351 -0.000110462 4 7 -0.000007421 -0.001337457 -0.000826943 5 6 -0.000788478 0.002809240 0.001289111 6 6 -0.000466204 -0.000508535 0.000444137 7 1 -0.000037419 -0.000039116 -0.000092480 8 1 0.000103701 -0.000399990 -0.000282249 9 1 -0.000343062 -0.000373792 -0.000140873 10 1 -0.000190108 -0.000369174 0.000357897 11 1 -0.000279816 -0.000118864 -0.000025791 12 6 0.001016103 0.001771929 -0.000518138 13 6 0.000314988 -0.000376773 0.000109644 14 1 0.000009339 -0.000031528 0.000082914 15 1 -0.000035186 0.000140301 -0.000076401 16 1 0.000809171 -0.000173562 0.000119890 17 1 -0.000070371 -0.000188240 -0.000132759 18 1 -0.000184272 -0.000313825 0.000065893 19 8 -0.000071474 -0.000078344 -0.000441210 20 1 0.000104883 0.000171513 0.000036650 21 1 -0.000138607 0.000009429 0.000002313 22 1 -0.000033981 -0.000056000 0.000077538 23 1 -0.000009986 -0.000097573 0.000143593 24 1 -0.000055647 -0.000110456 0.000040613 ------------------------------------------------------------------- Cartesian Forces: Max 0.002809240 RMS 0.000534852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003756392 RMS 0.000684717 Search for a local minimum. Step number 22 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 DE= -7.49D-05 DEPred=-5.38D-05 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 2.7955D+00 4.9966D-01 Trust test= 1.39D+00 RLast= 1.67D-01 DXMaxT set to 1.66D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 -1 0 1 1 ITU= 1 0 Eigenvalues --- 0.00125 0.00203 0.00350 0.00435 0.00493 Eigenvalues --- 0.00589 0.01102 0.02398 0.03762 0.03968 Eigenvalues --- 0.04251 0.04960 0.05335 0.05350 0.05424 Eigenvalues --- 0.05475 0.05588 0.05618 0.05685 0.05760 Eigenvalues --- 0.05870 0.09366 0.09772 0.09941 0.12369 Eigenvalues --- 0.13148 0.13778 0.15562 0.15851 0.15980 Eigenvalues --- 0.15987 0.16017 0.16034 0.16041 0.16146 Eigenvalues --- 0.16333 0.21997 0.22068 0.23444 0.24923 Eigenvalues --- 0.25619 0.29257 0.29551 0.29896 0.29918 Eigenvalues --- 0.31396 0.32065 0.32777 0.33552 0.33816 Eigenvalues --- 0.33937 0.33975 0.34134 0.34330 0.34452 Eigenvalues --- 0.34504 0.34522 0.34545 0.34740 0.34830 Eigenvalues --- 0.34851 0.36774 0.41583 0.52076 0.93128 Eigenvalues --- 1.37061 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.30392904D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.67420 -2.00000 1.40796 -0.04478 -0.01577 RFO-DIIS coefs: -0.02162 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.05167859 RMS(Int)= 0.00138370 Iteration 2 RMS(Cart)= 0.00171865 RMS(Int)= 0.00000540 Iteration 3 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000530 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000530 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88246 0.00009 0.00025 -0.00012 0.00014 2.88260 R2 2.06431 0.00001 0.00004 -0.00006 -0.00002 2.06429 R3 2.05996 -0.00015 -0.00030 0.00009 -0.00021 2.05975 R4 2.06024 0.00008 0.00018 -0.00004 0.00014 2.06038 R5 2.88875 0.00000 0.00021 -0.00049 -0.00028 2.88846 R6 2.06989 0.00011 0.00034 0.00009 0.00043 2.07032 R7 2.06647 0.00007 -0.00027 0.00031 0.00004 2.06651 R8 2.59257 0.00052 0.00058 -0.00217 -0.00158 2.59099 R9 2.31407 0.00020 -0.00005 0.00063 0.00057 2.31464 R10 2.77618 -0.00118 0.00024 0.00030 0.00054 2.77671 R11 2.76655 -0.00144 -0.00050 -0.00107 -0.00157 2.76498 R12 2.88581 0.00067 0.00074 -0.00040 0.00034 2.88615 R13 2.06011 -0.00049 -0.00027 0.00110 0.00084 2.06095 R14 2.06648 -0.00010 0.00012 -0.00110 -0.00098 2.06550 R15 2.06622 -0.00007 -0.00018 0.00024 0.00006 2.06628 R16 2.06427 -0.00017 -0.00005 0.00006 0.00001 2.06428 R17 2.05965 0.00036 0.00026 -0.00103 -0.00076 2.05888 R18 2.89310 0.00007 0.00097 -0.00145 -0.00048 2.89262 R19 2.06608 -0.00024 -0.00010 0.00018 0.00009 2.06617 R20 2.06027 -0.00001 0.00031 -0.00117 -0.00086 2.05941 R21 2.06603 0.00002 0.00011 0.00007 0.00018 2.06620 R22 2.06284 -0.00006 0.00002 0.00017 0.00019 2.06303 R23 2.06015 0.00068 0.00020 -0.00009 0.00011 2.06025 A1 1.92340 -0.00007 -0.00016 -0.00023 -0.00039 1.92300 A2 1.93872 -0.00001 -0.00001 0.00009 0.00008 1.93881 A3 1.93955 -0.00003 -0.00017 -0.00001 -0.00018 1.93937 A4 1.89444 0.00009 0.00063 -0.00013 0.00050 1.89494 A5 1.89523 -0.00001 -0.00053 0.00028 -0.00025 1.89499 A6 1.87085 0.00003 0.00026 0.00001 0.00026 1.87111 A7 1.96128 0.00020 0.00055 -0.00077 -0.00023 1.96105 A8 1.91915 0.00009 0.00019 -0.00070 -0.00051 1.91863 A9 1.92434 -0.00015 -0.00041 0.00102 0.00061 1.92495 A10 1.89809 -0.00025 -0.00229 0.00062 -0.00168 1.89641 A11 1.91024 0.00008 0.00181 -0.00049 0.00132 1.91156 A12 1.84709 0.00002 0.00012 0.00038 0.00050 1.84759 A13 2.06133 -0.00077 -0.00079 0.00125 0.00046 2.06180 A14 2.10838 -0.00007 0.00011 0.00055 0.00067 2.10905 A15 2.11339 0.00085 0.00064 -0.00177 -0.00113 2.11227 A16 2.04065 0.00246 0.00069 -0.00210 -0.00144 2.03921 A17 2.15572 0.00131 0.00064 -0.00014 0.00048 2.15619 A18 2.08611 -0.00376 -0.00127 0.00177 0.00048 2.08659 A19 2.01142 -0.00282 -0.00047 -0.00207 -0.00254 2.00888 A20 1.86994 0.00097 -0.00009 0.00440 0.00430 1.87424 A21 1.87071 0.00074 0.00052 -0.00210 -0.00158 1.86913 A22 1.90766 0.00043 -0.00072 -0.00013 -0.00085 1.90681 A23 1.91834 0.00103 0.00084 0.00010 0.00094 1.91928 A24 1.88112 -0.00022 -0.00006 -0.00003 -0.00009 1.88103 A25 1.91380 0.00003 -0.00049 0.00150 0.00101 1.91481 A26 1.95023 0.00044 0.00126 -0.00307 -0.00182 1.94842 A27 1.93095 -0.00023 -0.00029 -0.00088 -0.00117 1.92977 A28 1.88070 -0.00004 -0.00016 0.00195 0.00178 1.88248 A29 1.88572 0.00012 -0.00003 0.00098 0.00095 1.88668 A30 1.90064 -0.00033 -0.00032 -0.00028 -0.00061 1.90003 A31 2.01941 -0.00255 -0.00120 -0.00086 -0.00205 2.01735 A32 1.86974 0.00070 0.00055 0.00169 0.00224 1.87199 A33 1.90073 0.00106 0.00067 -0.00106 -0.00039 1.90034 A34 1.90709 0.00035 0.00079 -0.00158 -0.00079 1.90630 A35 1.91141 0.00083 -0.00115 0.00186 0.00071 1.91212 A36 1.84748 -0.00022 0.00052 -0.00001 0.00051 1.84799 A37 1.91533 0.00025 0.00018 0.00054 0.00072 1.91605 A38 1.94689 -0.00013 -0.00102 -0.00004 -0.00106 1.94583 A39 1.94970 -0.00053 0.00054 -0.00088 -0.00034 1.94936 A40 1.88483 0.00000 -0.00017 0.00084 0.00067 1.88550 A41 1.88207 0.00022 0.00038 -0.00116 -0.00078 1.88129 A42 1.88263 0.00020 0.00011 0.00072 0.00083 1.88346 D1 3.14014 0.00006 0.00455 -0.00244 0.00211 -3.14093 D2 -1.02616 -0.00007 0.00212 -0.00266 -0.00054 -1.02670 D3 1.00400 -0.00007 0.00213 -0.00200 0.00013 1.00412 D4 -1.04284 0.00012 0.00523 -0.00269 0.00253 -1.04030 D5 1.07404 -0.00000 0.00280 -0.00292 -0.00012 1.07393 D6 3.10421 -0.00001 0.00281 -0.00226 0.00055 3.10475 D7 1.03840 0.00014 0.00543 -0.00263 0.00280 1.04120 D8 -3.12791 0.00001 0.00301 -0.00285 0.00015 -3.12775 D9 -1.09775 0.00001 0.00301 -0.00220 0.00082 -1.09693 D10 -3.08791 0.00010 0.00827 0.01519 0.02346 -3.06446 D11 0.06705 0.00011 0.01021 0.01275 0.02296 0.09001 D12 1.06638 0.00003 0.00928 0.01615 0.02542 1.09180 D13 -2.06184 0.00004 0.01121 0.01371 0.02493 -2.03691 D14 -0.94381 0.00009 0.00942 0.01561 0.02503 -0.91879 D15 2.21115 0.00011 0.01136 0.01317 0.02454 2.23569 D16 -3.06800 -0.00010 0.00027 -0.00809 -0.00781 -3.07581 D17 0.03274 0.00021 0.00153 -0.02144 -0.01993 0.01281 D18 0.06018 -0.00012 -0.00169 -0.00563 -0.00730 0.05288 D19 -3.12227 0.00019 -0.00043 -0.01898 -0.01942 3.14150 D20 -1.53465 0.00053 -0.01732 0.07954 0.06223 -1.47243 D21 0.59220 -0.00005 -0.01862 0.08129 0.06267 0.65487 D22 2.60733 0.00053 -0.01849 0.08238 0.06390 2.67123 D23 1.64609 0.00011 -0.01854 0.09238 0.07383 1.71992 D24 -2.51025 -0.00046 -0.01985 0.09413 0.07428 -2.43597 D25 -0.49511 0.00011 -0.01971 0.09522 0.07551 -0.41960 D26 1.56448 0.00045 -0.00041 0.04773 0.04731 1.61179 D27 -2.58746 -0.00026 0.00023 0.04640 0.04662 -2.54083 D28 -0.59675 0.00036 0.00145 0.04674 0.04818 -0.54857 D29 -1.61898 0.00092 0.00088 0.03396 0.03484 -1.58414 D30 0.51227 0.00020 0.00152 0.03263 0.03415 0.54642 D31 2.50297 0.00083 0.00274 0.03297 0.03571 2.53868 D32 3.13157 -0.00013 -0.01106 0.04185 0.03079 -3.12083 D33 -1.06755 0.00011 -0.01079 0.04332 0.03253 -1.03502 D34 1.05334 -0.00017 -0.01054 0.04024 0.02970 1.08303 D35 1.02517 0.00022 -0.01007 0.03765 0.02758 1.05274 D36 3.10923 0.00047 -0.00980 0.03912 0.02932 3.13855 D37 -1.05307 0.00019 -0.00955 0.03603 0.02649 -1.02658 D38 -1.03605 -0.00038 -0.01006 0.03770 0.02764 -1.00841 D39 1.04802 -0.00013 -0.00979 0.03917 0.02938 1.07740 D40 -3.11428 -0.00041 -0.00954 0.03609 0.02655 -3.08773 D41 -3.08119 -0.00036 -0.00535 0.00131 -0.00404 -3.08523 D42 -0.99308 -0.00027 -0.00609 0.00269 -0.00341 -0.99648 D43 1.11554 -0.00047 -0.00629 0.00296 -0.00332 1.11222 D44 1.09075 0.00023 -0.00585 0.00091 -0.00494 1.08582 D45 -3.10432 0.00032 -0.00659 0.00228 -0.00431 -3.10862 D46 -0.99570 0.00012 -0.00678 0.00256 -0.00422 -0.99992 D47 -0.92555 -0.00016 -0.00627 0.00077 -0.00550 -0.93105 D48 1.16256 -0.00007 -0.00701 0.00214 -0.00487 1.15769 D49 -3.01200 -0.00027 -0.00721 0.00242 -0.00479 -3.01679 Item Value Threshold Converged? Maximum Force 0.003756 0.000450 NO RMS Force 0.000685 0.000300 NO Maximum Displacement 0.221932 0.001800 NO RMS Displacement 0.051787 0.001200 NO Predicted change in Energy=-5.373822D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105727 -0.787263 0.400104 2 6 0 0.080644 -0.096703 1.760014 3 6 0 1.480880 0.087203 2.344700 4 7 0 1.590757 0.612525 3.606391 5 6 0 2.950395 0.856573 4.107272 6 6 0 3.635584 -0.354026 4.737803 7 1 0 4.628344 -0.070046 5.097488 8 1 0 3.068908 -0.739956 5.588221 9 1 0 3.756391 -1.150566 4.004338 10 1 0 3.548481 1.211116 3.267024 11 1 0 2.883506 1.668892 4.835524 12 6 0 0.440404 0.991316 4.427398 13 6 0 -0.082860 -0.093033 5.372624 14 1 0 -0.972461 0.269239 5.894989 15 1 0 -0.355871 -0.999600 4.829085 16 1 0 0.658244 -0.363525 6.125099 17 1 0 0.733574 1.867566 5.011946 18 1 0 -0.365032 1.324908 3.773460 19 8 0 2.476150 -0.214002 1.697410 20 1 0 -0.393815 0.886752 1.670752 21 1 0 -0.536944 -0.663841 2.462002 22 1 0 -0.910602 -0.899714 0.015764 23 1 0 0.687867 -0.213032 -0.320601 24 1 0 0.562075 -1.775038 0.469486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525404 0.000000 3 C 2.537162 1.528509 0.000000 4 N 3.800657 2.488484 1.371095 0.000000 5 C 4.953527 3.828032 2.420344 1.469373 0.000000 6 C 5.609208 4.644463 3.250288 2.528959 1.527286 7 H 6.560022 5.641012 4.184388 3.451987 2.157467 8 H 5.974884 4.898843 3.704923 2.818118 2.180862 9 H 5.142940 4.433816 3.076429 2.820784 2.165370 10 H 4.905640 4.000920 2.527615 2.075130 1.090607 11 H 5.781150 4.520190 3.267002 2.073133 1.093018 12 C 4.415252 2.903128 2.497528 1.463164 2.533909 13 C 5.024289 3.616310 3.412637 2.533453 3.421039 14 H 5.698461 4.282635 4.319326 3.453348 4.350827 15 H 4.458030 3.228771 3.275204 2.807719 3.859765 16 H 5.767183 4.411212 3.895036 2.857647 3.288499 17 H 5.358302 3.854833 3.292775 2.070139 2.599008 18 H 4.007794 2.504709 2.642094 2.088184 3.364941 19 O 2.762343 2.399193 1.224855 2.260813 2.679267 20 H 2.160189 1.095566 2.146618 2.785754 4.137787 21 H 2.163258 1.093548 2.156257 2.732370 4.144889 22 H 1.092377 2.160972 3.480967 4.629931 5.893409 23 H 1.089974 2.170532 2.796934 4.113152 5.086172 24 H 1.090306 2.171185 2.797958 4.074164 5.085561 6 7 8 9 10 6 C 0.000000 7 H 1.093431 0.000000 8 H 1.092371 1.766759 0.000000 9 H 1.089514 1.767146 1.774801 0.000000 10 H 2.149522 2.481548 3.069955 2.482821 0.000000 11 H 2.160410 2.477296 2.530509 3.066291 1.764070 12 C 3.480729 4.371996 3.354675 3.970190 3.324894 13 C 3.781262 4.719287 3.224692 4.210752 4.395565 14 H 4.791828 5.667463 4.176751 5.287007 5.313403 15 H 4.044355 5.077254 3.517501 4.196867 4.750922 16 H 3.284697 4.111424 2.498247 3.836088 4.359077 17 H 3.665009 4.350965 3.547542 4.388829 3.376297 18 H 4.444515 5.350959 4.398746 4.813253 3.947786 19 O 3.256975 4.026561 3.970693 2.799658 2.375825 20 H 5.213673 6.154679 5.475691 5.178851 4.265559 21 H 4.762903 5.829115 4.772967 4.587856 4.566642 22 H 6.577479 7.562552 6.849401 6.144303 5.908444 23 H 5.856310 6.701007 6.392275 5.385156 4.804411 24 H 5.448326 6.392178 5.792845 4.805080 5.065762 11 12 13 14 15 11 H 0.000000 12 C 2.567961 0.000000 13 C 3.491731 1.530709 0.000000 14 H 4.236741 2.161344 1.093387 0.000000 15 H 4.196957 2.181548 1.091711 1.768131 0.000000 16 H 3.278035 2.182943 1.090239 1.764239 1.764277 17 H 2.166288 1.093370 2.154205 2.498994 3.072616 18 H 3.435012 1.089792 2.155807 2.446282 2.552991 19 O 3.682253 3.612463 4.479996 5.454000 4.294752 20 H 4.622592 2.882005 3.841943 4.308171 3.678972 21 H 4.772287 2.749097 3.000622 3.584092 2.397624 22 H 6.650043 4.986354 5.480131 5.994628 4.846211 23 H 5.911691 4.904609 5.746410 6.451576 5.312941 24 H 6.025942 4.830382 5.223585 5.997496 4.522171 16 17 18 19 20 16 H 0.000000 17 H 2.494504 0.000000 18 H 3.070523 1.742201 0.000000 19 O 4.788693 4.284349 3.840644 0.000000 20 H 4.744601 3.660134 2.148066 3.073934 0.000000 21 H 3.864835 3.811096 2.388429 3.140971 1.746683 22 H 6.330304 5.943314 4.400780 3.842945 2.489481 23 H 6.447525 5.724250 4.498354 2.696354 2.518937 24 H 5.829887 5.825111 4.624439 2.758317 3.072766 21 22 23 24 21 H 0.000000 22 H 2.485827 0.000000 23 H 3.073479 1.771941 0.000000 24 H 2.532336 1.772240 1.754971 0.000000 Stoichiometry C7H15NO Framework group C1[X(C7H15NO)] Deg. of freedom 66 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 3.183180 -0.072583 -0.330114 2 6 0 1.863583 0.573008 0.080659 3 6 0 0.722070 -0.439995 0.165002 4 7 0 -0.538382 0.027345 0.434734 5 6 0 -1.598517 -0.977560 0.593912 6 6 0 -2.240090 -1.454218 -0.707542 7 1 0 -3.026986 -2.180498 -0.486403 8 1 0 -2.692782 -0.627564 -1.259799 9 1 0 -1.500523 -1.939595 -1.343538 10 1 0 -1.162697 -1.831484 1.113815 11 1 0 -2.358837 -0.541746 1.247110 12 6 0 -0.850919 1.443278 0.630439 13 6 0 -1.286141 2.203795 -0.624657 14 1 0 -1.439521 3.259122 -0.383299 15 1 0 -0.531140 2.143229 -1.410874 16 1 0 -2.221628 1.814819 -1.027377 17 1 0 -1.645713 1.499532 1.379170 18 1 0 0.013003 1.936968 1.074911 19 8 0 0.931763 -1.636687 0.009353 20 1 0 1.973463 1.059222 1.056255 21 1 0 1.595703 1.367916 -0.620918 22 1 0 3.972435 0.681086 -0.378541 23 1 0 3.481424 -0.842346 0.381616 24 1 0 3.099370 -0.550931 -1.306293 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0121619 1.1823752 0.8451842 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 351 symmetry adapted cartesian basis functions of A symmetry. There are 333 symmetry adapted basis functions of A symmetry. 333 basis functions, 498 primitive gaussians, 351 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 487.4280359626 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 333 RedAO= T EigKep= 1.75D-05 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199662/Gau-1694600.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999962 0.006032 0.000928 -0.006179 Ang= 1.00 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -405.901864725 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0045 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 -0.000040377 0.000149966 -0.000249133 2 6 0.000010393 -0.000190929 0.000060465 3 6 0.000419145 -0.000249988 -0.000398180 4 7 0.000145637 -0.001224567 -0.001213225 5 6 -0.000771044 0.002383063 0.001603428 6 6 -0.000540852 -0.000487581 0.000494460 7 1 -0.000046452 -0.000020034 -0.000139302 8 1 0.000182679 -0.000224663 -0.000178107 9 1 -0.000355427 -0.000415555 -0.000216111 10 1 -0.000139821 -0.000312373 0.000220558 11 1 -0.000266294 -0.000057297 0.000028697 12 6 0.000840916 0.001696932 -0.000108478 13 6 0.000143137 -0.000378640 0.000041060 14 1 0.000053319 -0.000036531 0.000039318 15 1 -0.000005203 0.000081824 -0.000111090 16 1 0.000876193 -0.000203234 0.000149533 17 1 -0.000027396 -0.000023568 -0.000145585 18 1 -0.000142994 -0.000276832 0.000130880 19 8 -0.000227866 0.000004050 -0.000216106 20 1 0.000086720 0.000087187 0.000018963 21 1 -0.000119026 -0.000037755 -0.000012754 22 1 -0.000021740 -0.000068889 0.000032490 23 1 0.000002134 -0.000078906 0.000144523 24 1 -0.000055779 -0.000115679 0.000023698 ------------------------------------------------------------------- Cartesian Forces: Max 0.002383063 RMS 0.000510940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003893861 RMS 0.000669872 Search for a local minimum. Step number 23 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 DE= -1.23D-04 DEPred=-5.37D-05 R= 2.29D+00 TightC=F SS= 1.41D+00 RLast= 2.26D-01 DXNew= 2.7955D+00 6.7893D-01 Trust test= 2.29D+00 RLast= 2.26D-01 DXMaxT set to 1.66D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 -1 0 1 ITU= 1 1 0 Eigenvalues --- 0.00130 0.00193 0.00348 0.00435 0.00484 Eigenvalues --- 0.00583 0.01146 0.02438 0.03728 0.03956 Eigenvalues --- 0.04256 0.04957 0.05339 0.05359 0.05445 Eigenvalues --- 0.05486 0.05589 0.05620 0.05677 0.05747 Eigenvalues --- 0.05804 0.09362 0.09738 0.09893 0.12272 Eigenvalues --- 0.13137 0.13771 0.15554 0.15851 0.15978 Eigenvalues --- 0.15986 0.16029 0.16033 0.16053 0.16134 Eigenvalues --- 0.16302 0.21995 0.22318 0.23409 0.24852 Eigenvalues --- 0.25574 0.29263 0.29559 0.29898 0.29911 Eigenvalues --- 0.31400 0.32109 0.32774 0.33485 0.33807 Eigenvalues --- 0.33924 0.33951 0.34131 0.34323 0.34453 Eigenvalues --- 0.34507 0.34513 0.34528 0.34740 0.34832 Eigenvalues --- 0.34837 0.36940 0.41436 0.51529 0.92698 Eigenvalues --- 0.96085 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.55349319D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.13851 0.35881 -2.00000 1.65556 -0.15288 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.04172576 RMS(Int)= 0.00069378 Iteration 2 RMS(Cart)= 0.00093036 RMS(Int)= 0.00001842 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00001841 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88260 0.00009 0.00034 0.00013 0.00047 2.88306 R2 2.06429 0.00002 0.00003 -0.00001 0.00002 2.06431 R3 2.05975 -0.00014 -0.00042 -0.00025 -0.00067 2.05909 R4 2.06038 0.00008 0.00028 0.00020 0.00048 2.06085 R5 2.88846 0.00015 0.00025 0.00024 0.00049 2.88896 R6 2.07032 0.00004 0.00050 0.00044 0.00095 2.07127 R7 2.06651 0.00008 -0.00043 0.00003 -0.00040 2.06611 R8 2.59099 0.00074 0.00078 -0.00191 -0.00114 2.58986 R9 2.31464 -0.00007 -0.00009 0.00035 0.00026 2.31490 R10 2.77671 -0.00103 0.00007 0.00002 0.00010 2.77681 R11 2.76498 -0.00115 -0.00067 -0.00152 -0.00219 2.76279 R12 2.88615 0.00056 0.00098 0.00041 0.00140 2.88755 R13 2.06095 -0.00035 -0.00048 0.00094 0.00047 2.06141 R14 2.06550 -0.00001 0.00024 -0.00088 -0.00064 2.06487 R15 2.06628 -0.00009 -0.00022 0.00008 -0.00014 2.06614 R16 2.06428 -0.00015 -0.00008 -0.00001 -0.00009 2.06419 R17 2.05888 0.00041 0.00040 -0.00072 -0.00032 2.05856 R18 2.89262 0.00009 0.00120 -0.00090 0.00030 2.89292 R19 2.06617 -0.00010 -0.00014 0.00059 0.00045 2.06662 R20 2.05941 -0.00006 0.00042 -0.00128 -0.00086 2.05855 R21 2.06620 -0.00004 0.00014 -0.00000 0.00014 2.06634 R22 2.06303 -0.00001 0.00001 0.00038 0.00039 2.06342 R23 2.06025 0.00075 0.00027 0.00024 0.00052 2.06077 A1 1.92300 0.00000 -0.00026 -0.00016 -0.00042 1.92258 A2 1.93881 -0.00005 0.00002 -0.00013 -0.00011 1.93870 A3 1.93937 -0.00001 -0.00026 -0.00001 -0.00028 1.93909 A4 1.89494 0.00007 0.00093 0.00058 0.00151 1.89645 A5 1.89499 -0.00005 -0.00079 -0.00045 -0.00124 1.89374 A6 1.87111 0.00003 0.00039 0.00018 0.00057 1.87169 A7 1.96105 0.00021 0.00066 -0.00034 0.00031 1.96136 A8 1.91863 0.00005 0.00013 -0.00093 -0.00080 1.91783 A9 1.92495 -0.00017 -0.00046 0.00048 0.00002 1.92497 A10 1.89641 -0.00020 -0.00348 -0.00147 -0.00495 1.89146 A11 1.91156 0.00007 0.00287 0.00157 0.00444 1.91600 A12 1.84759 0.00004 0.00022 0.00072 0.00094 1.84853 A13 2.06180 -0.00036 -0.00129 0.00117 -0.00011 2.06169 A14 2.10905 -0.00016 -0.00008 0.00058 0.00050 2.10955 A15 2.11227 0.00052 0.00132 -0.00170 -0.00038 2.11189 A16 2.03921 0.00227 0.00189 0.00056 0.00238 2.04159 A17 2.15619 0.00164 0.00086 0.00191 0.00270 2.15889 A18 2.08659 -0.00389 -0.00270 -0.00316 -0.00592 2.08066 A19 2.00888 -0.00254 -0.00099 -0.00384 -0.00483 2.00405 A20 1.87424 0.00078 -0.00038 0.00447 0.00409 1.87833 A21 1.86913 0.00073 0.00098 -0.00112 -0.00013 1.86900 A22 1.90681 0.00051 -0.00059 -0.00028 -0.00086 1.90594 A23 1.91928 0.00083 0.00092 0.00057 0.00149 1.92077 A24 1.88103 -0.00020 0.00010 0.00050 0.00059 1.88162 A25 1.91481 -0.00002 -0.00056 0.00140 0.00084 1.91565 A26 1.94842 0.00038 0.00176 -0.00232 -0.00055 1.94786 A27 1.92977 -0.00020 -0.00033 -0.00077 -0.00110 1.92867 A28 1.88248 -0.00005 -0.00032 0.00184 0.00152 1.88400 A29 1.88668 0.00014 0.00007 0.00111 0.00118 1.88786 A30 1.90003 -0.00025 -0.00067 -0.00111 -0.00178 1.89825 A31 2.01735 -0.00273 -0.00184 -0.00411 -0.00594 2.01141 A32 1.87199 0.00070 0.00057 0.00304 0.00361 1.87559 A33 1.90034 0.00114 0.00121 0.00002 0.00122 1.90155 A34 1.90630 0.00054 0.00090 -0.00052 0.00039 1.90669 A35 1.91212 0.00082 -0.00129 0.00160 0.00030 1.91242 A36 1.84799 -0.00029 0.00071 0.00034 0.00105 1.84904 A37 1.91605 0.00024 0.00035 0.00109 0.00144 1.91749 A38 1.94583 -0.00015 -0.00120 -0.00124 -0.00244 1.94339 A39 1.94936 -0.00053 0.00044 -0.00104 -0.00060 1.94875 A40 1.88550 0.00003 -0.00027 0.00118 0.00091 1.88641 A41 1.88129 0.00025 0.00063 -0.00064 -0.00001 1.88129 A42 1.88346 0.00019 0.00009 0.00073 0.00081 1.88427 D1 -3.14093 0.00004 0.00690 0.00362 0.01052 -3.13042 D2 -1.02670 -0.00004 0.00300 0.00087 0.00387 -1.02283 D3 1.00412 -0.00006 0.00307 0.00148 0.00456 1.00868 D4 -1.04030 0.00010 0.00791 0.00416 0.01206 -1.02824 D5 1.07393 0.00002 0.00401 0.00141 0.00542 1.07935 D6 3.10475 -0.00000 0.00408 0.00202 0.00611 3.11086 D7 1.04120 0.00011 0.00824 0.00429 0.01253 1.05373 D8 -3.12775 0.00003 0.00434 0.00155 0.00589 -3.12186 D9 -1.09693 0.00000 0.00442 0.00216 0.00658 -1.09036 D10 -3.06446 0.00012 0.01504 0.02771 0.04275 -3.02171 D11 0.09001 0.00007 0.01783 0.02325 0.04108 0.13110 D12 1.09180 0.00006 0.01686 0.03012 0.04698 1.13877 D13 -2.03691 0.00001 0.01965 0.02566 0.04531 -1.99160 D14 -0.91879 0.00009 0.01697 0.02923 0.04620 -0.87259 D15 2.23569 0.00004 0.01976 0.02476 0.04453 2.28022 D16 -3.07581 -0.00022 0.00120 -0.01499 -0.01373 -3.08954 D17 0.01281 0.00009 0.00033 -0.03040 -0.03014 -0.01733 D18 0.05288 -0.00018 -0.00163 -0.01050 -0.01206 0.04082 D19 3.14150 0.00014 -0.00250 -0.02591 -0.02847 3.11303 D20 -1.47243 0.00038 -0.03283 0.06012 0.02731 -1.44511 D21 0.65487 -0.00006 -0.03451 0.06056 0.02606 0.68093 D22 2.67123 0.00045 -0.03411 0.06278 0.02869 2.69992 D23 1.71992 -0.00009 -0.03203 0.07473 0.04269 1.76262 D24 -2.43597 -0.00054 -0.03371 0.07518 0.04144 -2.39453 D25 -0.41960 -0.00002 -0.03331 0.07739 0.04407 -0.37554 D26 1.61179 0.00031 0.00000 0.06193 0.06191 1.67370 D27 -2.54083 -0.00028 0.00039 0.06083 0.06118 -2.47965 D28 -0.54857 0.00030 0.00210 0.06280 0.06487 -0.48370 D29 -1.58414 0.00082 -0.00086 0.04623 0.04540 -1.53874 D30 0.54642 0.00023 -0.00048 0.04513 0.04467 0.59109 D31 2.53868 0.00081 0.00123 0.04710 0.04836 2.58705 D32 -3.12083 -0.00017 -0.01468 0.03138 0.01670 -3.10413 D33 -1.03502 -0.00000 -0.01434 0.03313 0.01880 -1.01622 D34 1.08303 -0.00021 -0.01421 0.02960 0.01539 1.09843 D35 1.05274 0.00018 -0.01306 0.02842 0.01535 1.06809 D36 3.13855 0.00035 -0.01272 0.03017 0.01744 -3.12719 D37 -1.02658 0.00014 -0.01260 0.02664 0.01404 -1.01254 D38 -1.00841 -0.00037 -0.01337 0.02764 0.01426 -0.99414 D39 1.07740 -0.00021 -0.01303 0.02939 0.01636 1.09376 D40 -3.08773 -0.00041 -0.01291 0.02586 0.01296 -3.07477 D41 -3.08523 -0.00033 -0.00990 -0.00635 -0.01625 -3.10148 D42 -0.99648 -0.00023 -0.01078 -0.00495 -0.01573 -1.01221 D43 1.11222 -0.00046 -0.01120 -0.00561 -0.01681 1.09541 D44 1.08582 0.00024 -0.01006 -0.00708 -0.01714 1.06868 D45 -3.10862 0.00034 -0.01094 -0.00567 -0.01662 -3.12524 D46 -0.99992 0.00011 -0.01136 -0.00634 -0.01770 -1.01762 D47 -0.93105 -0.00017 -0.01070 -0.00808 -0.01878 -0.94983 D48 1.15769 -0.00008 -0.01158 -0.00668 -0.01826 1.13944 D49 -3.01679 -0.00031 -0.01200 -0.00734 -0.01934 -3.03613 Item Value Threshold Converged? Maximum Force 0.003894 0.000450 NO RMS Force 0.000670 0.000300 NO Maximum Displacement 0.145928 0.001800 NO RMS Displacement 0.041779 0.001200 NO Predicted change in Energy=-3.518240D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.118772 -0.804293 0.401612 2 6 0 0.084853 -0.084879 1.746566 3 6 0 1.481099 0.109363 2.338098 4 7 0 1.580071 0.613402 3.608689 5 6 0 2.933967 0.853108 4.127064 6 6 0 3.625663 -0.379007 4.708708 7 1 0 4.606821 -0.100587 5.102710 8 1 0 3.047132 -0.817178 5.525091 9 1 0 3.771246 -1.134533 3.937570 10 1 0 3.535797 1.249292 3.308040 11 1 0 2.852709 1.631900 4.889187 12 6 0 0.426670 0.995147 4.421952 13 6 0 -0.063323 -0.073569 5.402413 14 1 0 -0.948765 0.287033 5.933090 15 1 0 -0.331499 -0.996091 4.883458 16 1 0 0.695990 -0.315102 6.146944 17 1 0 0.700947 1.895954 4.978094 18 1 0 -0.389809 1.287487 3.762742 19 8 0 2.482643 -0.166884 1.689097 20 1 0 -0.381387 0.900293 1.630710 21 1 0 -0.543676 -0.632674 2.453855 22 1 0 -0.894175 -0.913521 0.007513 23 1 0 0.717116 -0.252642 -0.322918 24 1 0 0.561481 -1.796277 0.498006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525650 0.000000 3 C 2.537849 1.528771 0.000000 4 N 3.798762 2.488126 1.370494 0.000000 5 C 4.954926 3.829366 2.421649 1.469425 0.000000 6 C 5.570479 4.625811 3.233799 2.525741 1.528025 7 H 6.537439 5.631353 4.178193 3.450087 2.158671 8 H 5.901313 4.856810 3.669859 2.805605 2.181087 9 H 5.094371 4.414947 3.057836 2.822178 2.165101 10 H 4.933618 4.015871 2.542048 2.078367 1.090853 11 H 5.792044 4.525971 3.272230 2.072829 1.092680 12 C 4.415418 2.905337 2.497775 1.462005 2.528572 13 C 5.057186 3.658867 3.436384 2.527868 3.386591 14 H 5.738282 4.328241 4.342784 3.450270 4.319465 15 H 4.508489 3.292985 3.314574 2.805281 3.828177 16 H 5.794940 4.448574 3.912017 2.843669 3.233136 17 H 5.345507 3.840058 3.281787 2.071972 2.607328 18 H 3.991415 2.484685 2.630187 2.087714 3.371780 19 O 2.766187 2.399880 1.224992 2.260159 2.681001 20 H 2.160198 1.096068 2.143553 2.800361 4.150372 21 H 2.163329 1.093337 2.159567 2.719677 4.135357 22 H 1.092386 2.160891 3.481356 4.628375 5.894604 23 H 1.089622 2.170406 2.792082 4.117312 5.093079 24 H 1.090557 2.171396 2.804122 4.064533 5.081141 6 7 8 9 10 6 C 0.000000 7 H 1.093355 0.000000 8 H 1.092325 1.767636 0.000000 9 H 1.089343 1.767705 1.773493 0.000000 10 H 2.149721 2.487992 3.069919 2.476765 0.000000 11 H 2.161892 2.474675 2.537746 3.066339 1.764376 12 C 3.493435 4.374669 3.371685 3.994540 3.312410 13 C 3.766051 4.679829 3.200458 4.239732 4.369213 14 H 4.782062 5.630659 4.165686 5.318031 5.284706 15 H 4.008798 5.023645 3.443668 4.212646 4.741272 16 H 3.264290 4.053522 2.483274 3.874274 4.309432 17 H 3.715102 4.388344 3.628343 4.437711 3.353152 18 H 4.449277 5.356172 4.398641 4.817792 3.952036 19 O 3.235668 4.021105 3.931460 2.766311 2.394925 20 H 5.212210 6.159445 5.465404 5.167831 4.275461 21 H 4.746799 5.816113 4.728682 4.590405 4.573130 22 H 6.543385 7.542072 6.781360 6.104125 5.932612 23 H 5.813164 6.677602 6.320354 5.315750 4.835765 24 H 5.397025 6.359516 5.692862 4.750905 5.100817 11 12 13 14 15 11 H 0.000000 12 C 2.551358 0.000000 13 C 3.416909 1.530867 0.000000 14 H 4.165286 2.162588 1.093462 0.000000 15 H 4.128626 2.180100 1.091916 1.768941 0.000000 16 H 3.166102 2.182861 1.090514 1.764516 1.765185 17 H 2.169726 1.093606 2.154803 2.494432 3.072267 18 H 3.449843 1.089338 2.155826 2.454333 2.544431 19 O 3.689600 3.611902 4.503262 5.476503 4.337156 20 H 4.648902 2.907401 3.908365 4.382748 3.765518 21 H 4.753374 2.732174 3.039298 3.621469 2.465778 22 H 6.659508 4.987476 5.522751 6.046220 4.908998 23 H 5.939553 4.914786 5.781053 6.496464 5.362710 24 H 6.023669 4.817424 5.235582 6.013416 4.546417 16 17 18 19 20 16 H 0.000000 17 H 2.501000 0.000000 18 H 3.071102 1.742716 0.000000 19 O 4.804841 4.271680 3.829645 0.000000 20 H 4.799405 3.656196 2.166922 3.056950 0.000000 21 H 3.908520 3.783494 2.328922 3.156013 1.747539 22 H 6.370191 5.928258 4.381845 3.845529 2.487497 23 H 6.470197 5.719917 4.504431 2.678179 2.520442 24 H 5.841445 5.807169 4.590540 2.786482 3.073029 21 22 23 24 21 H 0.000000 22 H 2.487230 0.000000 23 H 3.073188 1.772626 0.000000 24 H 2.529959 1.771659 1.755262 0.000000 Stoichiometry C7H15NO Framework group C1[X(C7H15NO)] Deg. of freedom 66 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 3.179375 -0.035281 -0.360032 2 6 0 1.862442 0.595142 0.082531 3 6 0 0.731603 -0.428755 0.182433 4 7 0 -0.535607 0.030392 0.430655 5 6 0 -1.591367 -0.979367 0.588658 6 6 0 -2.183254 -1.498946 -0.720757 7 1 0 -2.982748 -2.213515 -0.507153 8 1 0 -2.606464 -0.689598 -1.319942 9 1 0 -1.420622 -2.008282 -1.308667 10 1 0 -1.168049 -1.815041 1.147597 11 1 0 -2.375986 -0.530159 1.202283 12 6 0 -0.863161 1.441790 0.625910 13 6 0 -1.361645 2.175064 -0.622038 14 1 0 -1.540587 3.228011 -0.387643 15 1 0 -0.628960 2.127522 -1.430241 16 1 0 -2.296813 1.752187 -0.990622 17 1 0 -1.627990 1.496375 1.405675 18 1 0 0.009900 1.955423 1.026662 19 8 0 0.955230 -1.626497 0.055900 20 1 0 1.986945 1.069124 1.062942 21 1 0 1.576233 1.396683 -0.603765 22 1 0 3.962885 0.724386 -0.408268 23 1 0 3.492650 -0.815678 0.332871 24 1 0 3.083059 -0.496091 -1.343746 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0106265 1.1823038 0.8461530 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 351 symmetry adapted cartesian basis functions of A symmetry. There are 333 symmetry adapted basis functions of A symmetry. 333 basis functions, 498 primitive gaussians, 351 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 487.5014331414 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 333 RedAO= T EigKep= 1.79D-05 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199662/Gau-1694600.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999961 0.003171 -0.000438 -0.008191 Ang= 1.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -405.902022650 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0045 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 -0.000075697 0.000061471 -0.000039378 2 6 0.000049712 0.000154351 -0.000179930 3 6 0.000474759 -0.000342705 -0.000428785 4 7 0.000447390 -0.000422045 -0.001315463 5 6 -0.000526342 0.001465823 0.001445484 6 6 -0.000588129 -0.000253378 0.000431751 7 1 0.000003593 -0.000048054 -0.000157826 8 1 0.000257849 -0.000039867 -0.000079310 9 1 -0.000264323 -0.000386217 -0.000296535 10 1 -0.000220911 -0.000213291 0.000114999 11 1 -0.000228075 -0.000050755 0.000079513 12 6 0.000214496 0.000972129 0.000381200 13 6 -0.000084767 -0.000186179 -0.000008817 14 1 0.000083652 -0.000060943 -0.000000131 15 1 0.000055918 0.000050019 -0.000053023 16 1 0.000689960 -0.000127895 0.000078715 17 1 0.000065794 0.000048852 -0.000188365 18 1 -0.000015880 -0.000177156 0.000166499 19 8 -0.000349327 -0.000125813 -0.000053360 20 1 -0.000011327 -0.000104404 0.000005614 21 1 0.000008655 -0.000101543 0.000061153 22 1 0.000015577 -0.000037542 -0.000019932 23 1 0.000027027 -0.000011444 0.000045926 24 1 -0.000029605 -0.000063413 0.000010002 ------------------------------------------------------------------- Cartesian Forces: Max 0.001465823 RMS 0.000379459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002940391 RMS 0.000491792 Search for a local minimum. Step number 24 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 DE= -1.58D-04 DEPred=-3.52D-05 R= 4.49D+00 TightC=F SS= 1.41D+00 RLast= 2.14D-01 DXNew= 2.7955D+00 6.4101D-01 Trust test= 4.49D+00 RLast= 2.14D-01 DXMaxT set to 1.66D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 -1 0 ITU= 1 1 1 0 Eigenvalues --- 0.00122 0.00219 0.00345 0.00435 0.00491 Eigenvalues --- 0.00549 0.01081 0.02456 0.03753 0.03969 Eigenvalues --- 0.04257 0.04969 0.05350 0.05366 0.05469 Eigenvalues --- 0.05510 0.05590 0.05596 0.05627 0.05723 Eigenvalues --- 0.05776 0.09363 0.09708 0.09844 0.12275 Eigenvalues --- 0.13148 0.13706 0.15552 0.15856 0.15937 Eigenvalues --- 0.15987 0.16033 0.16035 0.16055 0.16085 Eigenvalues --- 0.16227 0.22003 0.22508 0.23294 0.24611 Eigenvalues --- 0.25485 0.29195 0.29558 0.29899 0.29909 Eigenvalues --- 0.31310 0.31481 0.32300 0.33382 0.33786 Eigenvalues --- 0.33893 0.33946 0.34133 0.34332 0.34454 Eigenvalues --- 0.34483 0.34509 0.34526 0.34725 0.34822 Eigenvalues --- 0.34835 0.36758 0.41383 0.45362 0.55675 Eigenvalues --- 0.93443 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-2.34407699D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54227 1.30790 -2.00000 1.14983 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.05852898 RMS(Int)= 0.00125664 Iteration 2 RMS(Cart)= 0.00177516 RMS(Int)= 0.00000842 Iteration 3 RMS(Cart)= 0.00000177 RMS(Int)= 0.00000838 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000838 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88306 0.00003 -0.00014 0.00069 0.00054 2.88360 R2 2.06431 -0.00000 -0.00005 0.00004 -0.00002 2.06430 R3 2.05909 -0.00002 0.00007 -0.00072 -0.00065 2.05844 R4 2.06085 0.00005 0.00000 0.00055 0.00055 2.06140 R5 2.88896 0.00007 -0.00046 0.00121 0.00075 2.88971 R6 2.07127 -0.00009 -0.00006 0.00080 0.00074 2.07201 R7 2.06611 0.00009 -0.00002 -0.00004 -0.00006 2.06605 R8 2.58986 0.00076 0.00074 -0.00169 -0.00095 2.58890 R9 2.31490 -0.00023 -0.00016 0.00012 -0.00004 2.31486 R10 2.77681 -0.00082 -0.00022 0.00039 0.00018 2.77699 R11 2.76279 -0.00045 0.00022 -0.00281 -0.00259 2.76019 R12 2.88755 0.00028 0.00002 0.00198 0.00201 2.88955 R13 2.06141 -0.00029 -0.00049 0.00113 0.00065 2.06206 R14 2.06487 0.00004 0.00022 -0.00127 -0.00105 2.06382 R15 2.06614 -0.00007 0.00003 -0.00028 -0.00024 2.06590 R16 2.06419 -0.00018 -0.00012 -0.00015 -0.00027 2.06392 R17 2.05856 0.00044 0.00028 -0.00034 -0.00006 2.05850 R18 2.89292 -0.00000 0.00033 0.00062 0.00095 2.89387 R19 2.06662 -0.00004 -0.00032 0.00107 0.00074 2.06736 R20 2.05855 -0.00014 0.00048 -0.00149 -0.00101 2.05754 R21 2.06634 -0.00009 -0.00000 -0.00000 -0.00001 2.06634 R22 2.06342 -0.00003 -0.00021 0.00067 0.00046 2.06389 R23 2.06077 0.00056 0.00003 0.00111 0.00114 2.06191 A1 1.92258 0.00006 -0.00010 -0.00020 -0.00030 1.92228 A2 1.93870 -0.00004 0.00021 -0.00045 -0.00023 1.93846 A3 1.93909 -0.00001 -0.00015 -0.00014 -0.00029 1.93880 A4 1.89645 0.00001 0.00003 0.00172 0.00174 1.89819 A5 1.89374 -0.00004 0.00000 -0.00156 -0.00156 1.89218 A6 1.87169 0.00002 0.00001 0.00067 0.00068 1.87237 A7 1.96136 0.00005 -0.00009 0.00016 0.00006 1.96142 A8 1.91783 -0.00001 0.00026 -0.00062 -0.00036 1.91747 A9 1.92497 -0.00004 0.00026 -0.00093 -0.00067 1.92429 A10 1.89146 0.00002 0.00027 -0.00385 -0.00357 1.88789 A11 1.91600 -0.00004 -0.00052 0.00369 0.00318 1.91918 A12 1.84853 0.00002 -0.00018 0.00157 0.00139 1.84992 A13 2.06169 -0.00001 -0.00149 0.00186 0.00038 2.06206 A14 2.10955 -0.00032 -0.00032 0.00140 0.00108 2.11063 A15 2.11189 0.00033 0.00176 -0.00320 -0.00143 2.11046 A16 2.04159 0.00145 0.00107 0.00077 0.00187 2.04346 A17 2.15889 0.00151 -0.00084 0.00687 0.00606 2.16495 A18 2.08066 -0.00294 0.00002 -0.00766 -0.00760 2.07306 A19 2.00405 -0.00174 0.00124 -0.00688 -0.00563 1.99842 A20 1.87833 0.00037 -0.00185 0.00678 0.00491 1.88324 A21 1.86900 0.00057 -0.00005 -0.00075 -0.00079 1.86820 A22 1.90594 0.00044 0.00023 -0.00266 -0.00242 1.90352 A23 1.92077 0.00054 -0.00011 0.00327 0.00316 1.92394 A24 1.88162 -0.00012 0.00048 0.00074 0.00121 1.88284 A25 1.91565 0.00001 -0.00026 0.00077 0.00051 1.91616 A26 1.94786 0.00030 0.00092 -0.00051 0.00041 1.94827 A27 1.92867 -0.00019 -0.00024 -0.00194 -0.00218 1.92649 A28 1.88400 -0.00008 -0.00063 0.00249 0.00186 1.88585 A29 1.88786 0.00009 -0.00013 0.00063 0.00050 1.88836 A30 1.89825 -0.00014 0.00030 -0.00132 -0.00102 1.89723 A31 2.01141 -0.00194 0.00109 -0.00949 -0.00841 2.00300 A32 1.87559 0.00040 -0.00153 0.00620 0.00468 1.88027 A33 1.90155 0.00081 0.00063 0.00077 0.00138 1.90293 A34 1.90669 0.00048 0.00018 0.00237 0.00256 1.90925 A35 1.91242 0.00060 -0.00058 -0.00016 -0.00074 1.91168 A36 1.84904 -0.00023 0.00013 0.00125 0.00138 1.85042 A37 1.91749 0.00022 0.00019 0.00215 0.00235 1.91984 A38 1.94339 -0.00009 -0.00003 -0.00437 -0.00440 1.93899 A39 1.94875 -0.00046 -0.00030 -0.00042 -0.00073 1.94802 A40 1.88641 0.00002 -0.00023 0.00188 0.00165 1.88806 A41 1.88129 0.00020 0.00050 -0.00021 0.00029 1.88158 A42 1.88427 0.00013 -0.00011 0.00115 0.00102 1.88530 D1 -3.13042 -0.00003 0.00026 0.01268 0.01294 -3.11748 D2 -1.02283 0.00002 0.00072 0.00747 0.00820 -1.01463 D3 1.00868 0.00001 0.00081 0.00847 0.00928 1.01796 D4 -1.02824 -0.00000 0.00036 0.01441 0.01477 -1.01347 D5 1.07935 0.00005 0.00083 0.00920 0.01003 1.08938 D6 3.11086 0.00004 0.00091 0.01020 0.01111 3.12197 D7 1.05373 -0.00001 0.00042 0.01486 0.01528 1.06901 D8 -3.12186 0.00004 0.00089 0.00965 0.01054 -3.11132 D9 -1.09036 0.00003 0.00097 0.01065 0.01162 -1.07873 D10 -3.02171 0.00007 -0.00549 0.03334 0.02785 -2.99386 D11 0.13110 -0.00002 -0.00164 0.02672 0.02508 0.15618 D12 1.13877 0.00004 -0.00594 0.03666 0.03072 1.16949 D13 -1.99160 -0.00005 -0.00209 0.03004 0.02795 -1.96365 D14 -0.87259 0.00003 -0.00560 0.03494 0.02934 -0.84325 D15 2.28022 -0.00006 -0.00176 0.02833 0.02657 2.30679 D16 -3.08954 -0.00019 0.00577 -0.03334 -0.02757 -3.11710 D17 -0.01733 0.00009 0.01177 -0.03395 -0.02219 -0.03952 D18 0.04082 -0.00010 0.00189 -0.02668 -0.02478 0.01604 D19 3.11303 0.00018 0.00789 -0.02729 -0.01940 3.09363 D20 -1.44511 0.00032 -0.01579 0.08072 0.06493 -1.38018 D21 0.68093 0.00002 -0.01605 0.07779 0.06172 0.74265 D22 2.69992 0.00035 -0.01644 0.08161 0.06516 2.76508 D23 1.76262 -0.00012 -0.02143 0.08071 0.05930 1.82191 D24 -2.39453 -0.00042 -0.02169 0.07777 0.05609 -2.33844 D25 -0.37554 -0.00009 -0.02208 0.08160 0.05953 -0.31600 D26 1.67370 0.00018 -0.01824 0.08857 0.07031 1.74401 D27 -2.47965 -0.00019 -0.01844 0.08997 0.07151 -2.40814 D28 -0.48370 0.00015 -0.01877 0.09505 0.07627 -0.40743 D29 -1.53874 0.00063 -0.01216 0.08828 0.07614 -1.46260 D30 0.59109 0.00026 -0.01236 0.08969 0.07734 0.66843 D31 2.58705 0.00060 -0.01269 0.09476 0.08209 2.66914 D32 -3.10413 -0.00024 -0.01516 0.00592 -0.00924 -3.11337 D33 -1.01622 -0.00014 -0.01554 0.00921 -0.00631 -1.02254 D34 1.09843 -0.00025 -0.01469 0.00586 -0.00883 1.08960 D35 1.06809 0.00013 -0.01377 0.00382 -0.00996 1.05813 D36 -3.12719 0.00022 -0.01415 0.00712 -0.00703 -3.13422 D37 -1.01254 0.00012 -0.01331 0.00376 -0.00955 -1.02209 D38 -0.99414 -0.00032 -0.01443 0.00259 -0.01184 -1.00598 D39 1.09376 -0.00022 -0.01480 0.00589 -0.00892 1.08485 D40 -3.07477 -0.00032 -0.01396 0.00253 -0.01143 -3.08620 D41 -3.10148 -0.00026 -0.00050 -0.01473 -0.01523 -3.11671 D42 -1.01221 -0.00015 -0.00067 -0.01376 -0.01444 -1.02665 D43 1.09541 -0.00036 -0.00105 -0.01563 -0.01668 1.07873 D44 1.06868 0.00019 0.00061 -0.01806 -0.01745 1.05123 D45 -3.12524 0.00031 0.00044 -0.01709 -0.01666 3.14129 D46 -1.01762 0.00009 0.00006 -0.01895 -0.01889 -1.03651 D47 -0.94983 -0.00013 0.00067 -0.02081 -0.02012 -0.96996 D48 1.13944 -0.00002 0.00050 -0.01984 -0.01933 1.12010 D49 -3.03613 -0.00023 0.00012 -0.02170 -0.02157 -3.05770 Item Value Threshold Converged? Maximum Force 0.002940 0.000450 NO RMS Force 0.000492 0.000300 NO Maximum Displacement 0.184237 0.001800 NO RMS Displacement 0.058496 0.001200 NO Predicted change in Energy=-1.167585D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.144758 -0.821181 0.398595 2 6 0 0.091698 -0.080299 1.731547 3 6 0 1.480367 0.130944 2.335973 4 7 0 1.561835 0.624443 3.611391 5 6 0 2.907654 0.848139 4.157484 6 6 0 3.606287 -0.415819 4.659903 7 1 0 4.584769 -0.158180 5.073830 8 1 0 3.027684 -0.911585 5.442395 9 1 0 3.757673 -1.116937 3.840076 10 1 0 3.515760 1.304234 3.374610 11 1 0 2.807508 1.572250 4.968885 12 6 0 0.404124 1.007161 4.415554 13 6 0 -0.034166 -0.036886 5.446553 14 1 0 -0.917733 0.317037 5.984788 15 1 0 -0.285613 -0.984046 4.964393 16 1 0 0.749120 -0.229652 6.181291 17 1 0 0.648495 1.942702 4.927296 18 1 0 -0.428680 1.235963 3.752547 19 8 0 2.491932 -0.125409 1.694430 20 1 0 -0.374063 0.902627 1.593158 21 1 0 -0.545184 -0.618551 2.438644 22 1 0 -0.861884 -0.930389 -0.011326 23 1 0 0.760546 -0.285557 -0.322820 24 1 0 0.577460 -1.815263 0.519093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525937 0.000000 3 C 2.538470 1.529169 0.000000 4 N 3.797367 2.488329 1.369989 0.000000 5 C 4.954742 3.831028 2.422688 1.469518 0.000000 6 C 5.505020 4.586957 3.196738 2.522163 1.529086 7 H 6.481596 5.600412 4.149309 3.448095 2.159881 8 H 5.810280 4.804315 3.623660 2.803688 2.182208 9 H 4.998441 4.354295 3.000942 2.811833 2.164440 10 H 4.973702 4.042375 2.568696 2.082308 1.091196 11 H 5.805713 4.537279 3.281903 2.071914 1.092126 12 C 4.421094 2.912744 2.500142 1.460632 2.521814 13 C 5.111655 3.717391 3.463767 2.520395 3.331556 14 H 5.799136 4.389406 4.370282 3.446124 4.272551 15 H 4.588927 3.377930 3.357153 2.798377 3.768946 16 H 5.844205 4.500526 3.930804 2.827432 3.149079 17 H 5.329346 3.823005 3.269469 2.074512 2.625734 18 H 3.976137 2.467342 2.621490 2.087111 3.383121 19 O 2.769930 2.400946 1.224973 2.258783 2.680906 20 H 2.160479 1.096461 2.141537 2.810401 4.165141 21 H 2.163072 1.093307 2.162208 2.712913 4.126461 22 H 1.092378 2.160920 3.481721 4.627742 5.895044 23 H 1.089278 2.170234 2.785821 4.116817 5.095926 24 H 1.090848 2.171661 2.811409 4.059984 5.075569 6 7 8 9 10 6 C 0.000000 7 H 1.093226 0.000000 8 H 1.092180 1.768607 0.000000 9 H 1.089311 1.767895 1.772704 0.000000 10 H 2.149129 2.483703 3.069821 2.477347 0.000000 11 H 2.164703 2.482753 2.538135 3.067369 1.764984 12 C 3.512609 4.389662 3.408673 4.011141 3.294555 13 C 3.743701 4.635536 3.184343 4.257384 4.323601 14 H 4.770655 5.597607 4.167735 5.339990 5.238650 15 H 3.944931 4.941119 3.348384 4.198798 4.713180 16 H 3.242327 3.992967 2.490553 3.914071 4.229015 17 H 3.792447 4.464239 3.751376 4.495600 3.322603 18 H 4.453385 5.368808 4.406132 4.803056 3.963094 19 O 3.181219 3.975096 3.866826 2.681236 2.432099 20 H 5.194844 6.150643 5.447923 5.118449 4.297160 21 H 4.712727 5.785548 4.676941 4.552689 4.589597 22 H 6.484575 7.491405 6.698669 6.017342 5.968406 23 H 5.739576 6.615493 6.226518 5.196505 4.877462 24 H 5.317757 6.288886 5.573072 4.650843 5.149646 11 12 13 14 15 11 H 0.000000 12 C 2.530168 0.000000 13 C 3.300393 1.531369 0.000000 14 H 4.060177 2.164734 1.093458 0.000000 15 H 4.012738 2.177582 1.092162 1.770197 0.000000 16 H 2.992281 2.183244 1.091116 1.765185 1.766528 17 H 2.190959 1.093998 2.157410 2.492819 3.072423 18 H 3.473540 1.088803 2.155329 2.463026 2.533274 19 O 3.701850 3.611949 4.524095 5.498068 4.375462 20 H 4.686824 2.929577 3.980812 4.463732 3.864269 21 H 4.737327 2.729890 3.105960 3.686361 2.565223 22 H 6.673090 4.995412 5.592129 6.124751 5.009265 23 H 5.970230 4.924464 5.829157 6.554820 5.434791 24 H 6.020715 4.814409 5.274142 6.054430 4.603966 16 17 18 19 20 16 H 0.000000 17 H 2.510329 0.000000 18 H 3.071488 1.743508 0.000000 19 O 4.814581 4.257554 3.823501 0.000000 20 H 4.857423 3.639210 2.185648 3.046481 0.000000 21 H 3.979179 3.765404 2.275771 3.165615 1.748745 22 H 6.436992 5.909812 4.364342 3.847815 2.484408 23 H 6.504361 5.704508 4.509756 2.663202 2.523904 24 H 5.882526 5.793065 4.558237 2.811090 3.073425 21 22 23 24 21 H 0.000000 22 H 2.489959 0.000000 23 H 3.072703 1.773448 0.000000 24 H 2.525297 1.770892 1.755659 0.000000 Stoichiometry C7H15NO Framework group C1[X(C7H15NO)] Deg. of freedom 66 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 3.175867 0.017385 -0.384392 2 6 0 1.857253 0.632924 0.074794 3 6 0 0.742815 -0.406333 0.202590 4 7 0 -0.532015 0.038336 0.434854 5 6 0 -1.579299 -0.981508 0.585180 6 6 0 -2.083260 -1.571901 -0.732228 7 1 0 -2.876454 -2.297424 -0.533229 8 1 0 -2.487945 -0.800078 -1.390542 9 1 0 -1.275054 -2.085403 -1.251571 10 1 0 -1.178648 -1.784807 1.205581 11 1 0 -2.403343 -0.516103 1.130237 12 6 0 -0.887673 1.443419 0.615675 13 6 0 -1.476748 2.120787 -0.624991 14 1 0 -1.690293 3.171706 -0.411407 15 1 0 -0.779293 2.078590 -1.464391 16 1 0 -2.409139 1.647518 -0.936755 17 1 0 -1.607294 1.501850 1.437603 18 1 0 -0.007805 1.992544 0.947015 19 8 0 0.984581 -1.603551 0.108905 20 1 0 1.990441 1.113243 1.051411 21 1 0 1.550592 1.426503 -0.611873 22 1 0 3.950489 0.785631 -0.439618 23 1 0 3.504022 -0.762239 0.301923 24 1 0 3.073450 -0.440111 -1.369358 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0119330 1.1836108 0.8486811 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 351 symmetry adapted cartesian basis functions of A symmetry. There are 333 symmetry adapted basis functions of A symmetry. 333 basis functions, 498 primitive gaussians, 351 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 487.7844779266 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 333 RedAO= T EigKep= 1.86D-05 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199662/Gau-1694600.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999891 0.006543 0.000051 -0.013242 Ang= 1.69 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -405.902176119 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0045 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 -0.000106313 -0.000092887 0.000220642 2 6 0.000123338 0.000561331 -0.000461203 3 6 0.000167493 -0.000186619 -0.000022869 4 7 0.000715355 -0.000149009 -0.001296793 5 6 -0.000169424 0.000242537 0.000879811 6 6 -0.000555475 0.000042432 0.000335541 7 1 0.000020215 -0.000022267 -0.000038421 8 1 0.000169860 0.000103693 0.000067152 9 1 -0.000133408 -0.000158131 -0.000205314 10 1 -0.000300922 0.000019801 -0.000019407 11 1 -0.000051683 0.000031054 0.000164400 12 6 -0.000517051 -0.000006143 0.000735499 13 6 -0.000095300 0.000106719 -0.000087164 14 1 0.000117694 -0.000067182 -0.000028125 15 1 0.000081198 0.000043808 0.000131590 16 1 0.000355920 -0.000026207 -0.000093046 17 1 0.000170563 0.000066841 -0.000132771 18 1 0.000208031 -0.000001511 0.000124193 19 8 -0.000332851 -0.000226669 -0.000221246 20 1 -0.000118547 -0.000319495 -0.000008150 21 1 0.000144307 -0.000092320 0.000136240 22 1 0.000045760 0.000021378 -0.000079041 23 1 0.000043234 0.000060270 -0.000092801 24 1 0.000018006 0.000048576 -0.000008716 ------------------------------------------------------------------- Cartesian Forces: Max 0.001296793 RMS 0.000287634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002160604 RMS 0.000321971 Search for a local minimum. Step number 25 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 DE= -1.53D-04 DEPred=-1.17D-04 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 2.63D-01 DXNew= 2.7955D+00 7.8869D-01 Trust test= 1.31D+00 RLast= 2.63D-01 DXMaxT set to 1.66D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 -1 ITU= 0 1 1 1 0 Eigenvalues --- 0.00165 0.00209 0.00345 0.00434 0.00502 Eigenvalues --- 0.00522 0.00963 0.02450 0.03749 0.03988 Eigenvalues --- 0.04345 0.04985 0.05359 0.05375 0.05445 Eigenvalues --- 0.05495 0.05591 0.05604 0.05634 0.05715 Eigenvalues --- 0.05776 0.09359 0.09667 0.09803 0.12426 Eigenvalues --- 0.13205 0.13644 0.15561 0.15805 0.15911 Eigenvalues --- 0.15987 0.16033 0.16035 0.16052 0.16103 Eigenvalues --- 0.16200 0.22000 0.22537 0.22650 0.24587 Eigenvalues --- 0.25512 0.27677 0.29393 0.29563 0.29909 Eigenvalues --- 0.30018 0.31430 0.32396 0.33371 0.33764 Eigenvalues --- 0.33896 0.33956 0.34133 0.34330 0.34453 Eigenvalues --- 0.34485 0.34510 0.34527 0.34712 0.34822 Eigenvalues --- 0.34840 0.35879 0.38038 0.43282 0.53798 Eigenvalues --- 0.93407 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.13893569D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.53038 -0.16563 -2.00000 2.35173 -0.71648 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03630692 RMS(Int)= 0.00041279 Iteration 2 RMS(Cart)= 0.00058960 RMS(Int)= 0.00001602 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00001602 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88360 -0.00005 0.00026 -0.00007 0.00020 2.88380 R2 2.06430 -0.00001 0.00005 -0.00011 -0.00006 2.06423 R3 2.05844 0.00012 -0.00021 0.00022 0.00001 2.05845 R4 2.06140 -0.00004 0.00018 -0.00003 0.00014 2.06155 R5 2.88971 -0.00005 0.00104 -0.00111 -0.00007 2.88964 R6 2.07201 -0.00023 0.00003 -0.00041 -0.00037 2.07164 R7 2.06605 0.00005 -0.00009 0.00027 0.00017 2.06622 R8 2.58890 0.00058 0.00069 0.00050 0.00119 2.59009 R9 2.31486 -0.00011 -0.00053 0.00038 -0.00015 2.31471 R10 2.77699 -0.00046 -0.00036 -0.00048 -0.00084 2.77615 R11 2.76019 0.00013 0.00005 -0.00038 -0.00033 2.75986 R12 2.88955 -0.00014 0.00078 -0.00019 0.00059 2.89014 R13 2.06206 -0.00015 -0.00024 -0.00071 -0.00095 2.06111 R14 2.06382 0.00015 0.00033 0.00002 0.00035 2.06417 R15 2.06590 -0.00000 -0.00023 0.00014 -0.00009 2.06581 R16 2.06392 -0.00009 -0.00009 -0.00031 -0.00041 2.06352 R17 2.05850 0.00024 0.00061 0.00006 0.00068 2.05918 R18 2.89387 -0.00022 0.00085 -0.00069 0.00016 2.89403 R19 2.06736 0.00003 0.00053 -0.00024 0.00029 2.06765 R20 2.05754 -0.00024 0.00004 -0.00076 -0.00071 2.05683 R21 2.06634 -0.00013 -0.00018 -0.00009 -0.00027 2.06606 R22 2.06389 -0.00011 0.00019 -0.00071 -0.00052 2.06337 R23 2.06191 0.00020 0.00051 0.00021 0.00072 2.06263 A1 1.92228 0.00010 0.00031 -0.00008 0.00023 1.92251 A2 1.93846 -0.00001 -0.00036 0.00015 -0.00021 1.93825 A3 1.93880 -0.00001 0.00011 -0.00030 -0.00019 1.93862 A4 1.89819 -0.00007 0.00048 -0.00008 0.00039 1.89859 A5 1.89218 -0.00001 -0.00065 0.00014 -0.00051 1.89167 A6 1.87237 -0.00001 0.00011 0.00018 0.00029 1.87266 A7 1.96142 -0.00012 0.00037 -0.00104 -0.00067 1.96076 A8 1.91747 -0.00010 0.00015 -0.00017 -0.00002 1.91745 A9 1.92429 0.00014 -0.00119 0.00107 -0.00011 1.92418 A10 1.88789 0.00027 -0.00061 0.00234 0.00174 1.88963 A11 1.91918 -0.00017 0.00090 -0.00253 -0.00163 1.91755 A12 1.84992 -0.00002 0.00037 0.00044 0.00080 1.85072 A13 2.06206 0.00020 0.00061 -0.00251 -0.00191 2.06016 A14 2.11063 -0.00059 0.00008 -0.00240 -0.00233 2.10830 A15 2.11046 0.00039 -0.00064 0.00489 0.00424 2.11470 A16 2.04346 0.00116 0.00210 0.00584 0.00799 2.05145 A17 2.16495 0.00101 0.00343 0.00133 0.00481 2.16975 A18 2.07306 -0.00216 -0.00505 -0.00782 -0.01283 2.06023 A19 1.99842 -0.00067 -0.00134 -0.00187 -0.00321 1.99521 A20 1.88324 -0.00009 -0.00067 0.00015 -0.00052 1.88272 A21 1.86820 0.00034 0.00135 -0.00064 0.00071 1.86892 A22 1.90352 0.00051 -0.00056 0.00212 0.00154 1.90506 A23 1.92394 -0.00001 0.00083 -0.00004 0.00080 1.92474 A24 1.88284 -0.00006 0.00049 0.00034 0.00083 1.88367 A25 1.91616 0.00003 -0.00062 0.00059 -0.00003 1.91614 A26 1.94827 0.00008 0.00161 0.00050 0.00212 1.95039 A27 1.92649 -0.00013 0.00020 -0.00122 -0.00102 1.92548 A28 1.88585 -0.00008 -0.00047 0.00002 -0.00046 1.88540 A29 1.88836 0.00006 -0.00062 0.00028 -0.00034 1.88802 A30 1.89723 0.00003 -0.00020 -0.00015 -0.00034 1.89690 A31 2.00300 -0.00082 -0.00334 -0.00164 -0.00498 1.99802 A32 1.88027 0.00004 0.00124 -0.00218 -0.00094 1.87934 A33 1.90293 0.00030 0.00086 0.00129 0.00215 1.90508 A34 1.90925 0.00020 0.00215 -0.00052 0.00163 1.91087 A35 1.91168 0.00044 -0.00080 0.00216 0.00136 1.91304 A36 1.85042 -0.00012 0.00016 0.00103 0.00120 1.85162 A37 1.91984 0.00014 0.00045 0.00235 0.00279 1.92263 A38 1.93899 0.00015 -0.00134 -0.00076 -0.00211 1.93688 A39 1.94802 -0.00040 0.00013 -0.00241 -0.00228 1.94574 A40 1.88806 -0.00005 0.00035 0.00057 0.00092 1.88899 A41 1.88158 0.00015 0.00070 0.00035 0.00105 1.88263 A42 1.88530 0.00001 -0.00024 -0.00002 -0.00026 1.88504 D1 -3.11748 -0.00010 0.00520 0.00070 0.00591 -3.11157 D2 -1.01463 0.00009 0.00480 0.00287 0.00766 -1.00697 D3 1.01796 0.00009 0.00464 0.00392 0.00856 1.02652 D4 -1.01347 -0.00013 0.00577 0.00065 0.00642 -1.00705 D5 1.08938 0.00006 0.00536 0.00281 0.00817 1.09755 D6 3.12197 0.00007 0.00521 0.00387 0.00907 3.13104 D7 1.06901 -0.00015 0.00574 0.00077 0.00652 1.07553 D8 -3.11132 0.00004 0.00534 0.00294 0.00827 -3.10305 D9 -1.07873 0.00004 0.00518 0.00399 0.00917 -1.06956 D10 -2.99386 -0.00004 -0.00434 0.00224 -0.00210 -2.99596 D11 0.15618 -0.00006 -0.00779 0.00599 -0.00181 0.15437 D12 1.16949 -0.00003 -0.00437 0.00152 -0.00285 1.16665 D13 -1.96365 -0.00004 -0.00782 0.00527 -0.00255 -1.96621 D14 -0.84325 -0.00007 -0.00494 0.00105 -0.00390 -0.84714 D15 2.30679 -0.00008 -0.00839 0.00480 -0.00360 2.30319 D16 -3.11710 -0.00002 -0.01067 0.00259 -0.00814 -3.12524 D17 -0.03952 0.00008 0.00053 -0.00976 -0.00917 -0.04868 D18 0.01604 -0.00001 -0.00721 -0.00120 -0.00847 0.00757 D19 3.09363 0.00009 0.00400 -0.01355 -0.00950 3.08413 D20 -1.38018 -0.00012 -0.02234 -0.00199 -0.02438 -1.40456 D21 0.74265 0.00002 -0.02448 -0.00040 -0.02490 0.71775 D22 2.76508 0.00007 -0.02356 -0.00025 -0.02383 2.74125 D23 1.82191 -0.00033 -0.03342 0.00937 -0.02403 1.79788 D24 -2.33844 -0.00018 -0.03555 0.01096 -0.02455 -2.36299 D25 -0.31600 -0.00013 -0.03463 0.01111 -0.02348 -0.33949 D26 1.74401 0.00023 0.00128 0.04615 0.04744 1.79145 D27 -2.40814 -0.00002 0.00274 0.04277 0.04553 -2.36262 D28 -0.40743 0.00001 0.00404 0.04349 0.04754 -0.35989 D29 -1.46260 0.00044 0.01306 0.03408 0.04712 -1.41548 D30 0.66843 0.00019 0.01452 0.03070 0.04521 0.71364 D31 2.66914 0.00022 0.01582 0.03142 0.04723 2.71636 D32 -3.11337 -0.00012 -0.02816 -0.00439 -0.03255 3.13727 D33 -1.02254 -0.00014 -0.02814 -0.00365 -0.03178 -1.05432 D34 1.08960 -0.00014 -0.02714 -0.00435 -0.03149 1.05811 D35 1.05813 0.00007 -0.02597 -0.00489 -0.03085 1.02728 D36 -3.13422 0.00005 -0.02594 -0.00415 -0.03008 3.11888 D37 -1.02209 0.00005 -0.02494 -0.00484 -0.02978 -1.05187 D38 -1.00598 -0.00015 -0.02671 -0.00656 -0.03327 -1.03925 D39 1.08485 -0.00017 -0.02669 -0.00582 -0.03250 1.05235 D40 -3.08620 -0.00017 -0.02569 -0.00652 -0.03221 -3.11841 D41 -3.11671 -0.00024 -0.00460 -0.01294 -0.01754 -3.13425 D42 -1.02665 -0.00010 -0.00473 -0.01118 -0.01592 -1.04257 D43 1.07873 -0.00026 -0.00586 -0.01338 -0.01924 1.05949 D44 1.05123 0.00012 -0.00554 -0.00858 -0.01411 1.03712 D45 3.14129 0.00026 -0.00567 -0.00682 -0.01249 3.12880 D46 -1.03651 0.00010 -0.00680 -0.00902 -0.01581 -1.05232 D47 -0.96996 -0.00009 -0.00650 -0.01074 -0.01725 -0.98720 D48 1.12010 0.00004 -0.00663 -0.00899 -0.01562 1.10448 D49 -3.05770 -0.00011 -0.00776 -0.01118 -0.01894 -3.07664 Item Value Threshold Converged? Maximum Force 0.002161 0.000450 NO RMS Force 0.000322 0.000300 NO Maximum Displacement 0.127848 0.001800 NO RMS Displacement 0.036321 0.001200 NO Predicted change in Energy=-2.493285D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.146747 -0.807714 0.373943 2 6 0 0.089940 -0.081225 1.714761 3 6 0 1.478322 0.135254 2.317895 4 7 0 1.556415 0.618683 3.598049 5 6 0 2.895572 0.842426 4.159098 6 6 0 3.576158 -0.421131 4.687568 7 1 0 4.564740 -0.171642 5.081904 8 1 0 2.999624 -0.885742 5.490148 9 1 0 3.703705 -1.146400 3.884391 10 1 0 3.516324 1.283248 3.378104 11 1 0 2.789304 1.578165 4.959438 12 6 0 0.400983 0.997067 4.407204 13 6 0 0.008060 -0.030945 5.472171 14 1 0 -0.865445 0.318571 6.029092 15 1 0 -0.239724 -0.991387 5.015695 16 1 0 0.816774 -0.195535 6.186494 17 1 0 0.631231 1.952006 4.889127 18 1 0 -0.447191 1.186622 3.751964 19 8 0 2.488643 -0.108476 1.669657 20 1 0 -0.386113 0.898096 1.587885 21 1 0 -0.538747 -0.633860 2.418230 22 1 0 -0.859025 -0.916161 -0.038221 23 1 0 0.761753 -0.262387 -0.340848 24 1 0 0.582295 -1.801787 0.484542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526042 0.000000 3 C 2.537958 1.529131 0.000000 4 N 3.796924 2.487407 1.370619 0.000000 5 C 4.960484 3.833992 2.428728 1.469074 0.000000 6 C 5.524280 4.594218 3.213383 2.519450 1.529396 7 H 6.487538 5.600863 4.154504 3.446224 2.160099 8 H 5.858375 4.833949 3.663329 2.815349 2.183823 9 H 5.008983 4.347550 3.008135 2.794345 2.164248 10 H 4.975053 4.045813 2.568148 2.081169 1.090692 11 H 5.805367 4.535204 3.283049 2.072197 1.092313 12 C 4.425954 2.916970 2.503716 1.460455 2.511662 13 C 5.158927 3.758639 3.484071 2.516298 3.290085 14 H 5.854379 4.436896 4.393157 3.444625 4.232795 15 H 4.661432 3.439947 3.391036 2.797885 3.731851 16 H 5.882980 4.531860 3.938671 2.812485 3.083683 17 H 5.313913 3.808364 3.260274 2.073789 2.625138 18 H 3.967513 2.458891 2.620979 2.088224 3.385010 19 O 2.766277 2.399282 1.224894 2.261969 2.695761 20 H 2.160412 1.096263 2.142653 2.809314 4.169376 21 H 2.163154 1.093399 2.161058 2.711188 4.123662 22 H 1.092345 2.161156 3.481372 4.627370 5.899756 23 H 1.089285 2.170180 2.782176 4.113718 5.101305 24 H 1.090924 2.171677 2.813570 4.062205 5.083844 6 7 8 9 10 6 C 0.000000 7 H 1.093178 0.000000 8 H 1.091966 1.768103 0.000000 9 H 1.089669 1.767928 1.772605 0.000000 10 H 2.150158 2.473624 3.071192 2.488900 0.000000 11 H 2.165695 2.495796 2.529174 3.068405 1.765262 12 C 3.488786 4.376982 3.386838 3.971871 3.293371 13 C 3.674122 4.575526 3.111343 4.174096 4.291868 14 H 4.698370 5.533930 4.084066 5.255760 5.211356 15 H 3.872185 4.874345 3.275614 4.105425 4.686529 16 H 3.148313 3.907421 2.392931 3.812899 4.166704 17 H 3.787479 4.474320 3.744773 4.477691 3.324783 18 H 4.432556 5.360324 4.381382 4.763451 3.982280 19 O 3.223078 3.994697 3.932099 2.731064 2.431422 20 H 5.200768 6.153328 5.465615 5.116690 4.310712 21 H 4.703998 5.775325 4.692568 4.517823 4.586966 22 H 6.499922 7.495813 6.741881 6.021495 5.970959 23 H 5.764637 6.623985 6.276715 5.223907 4.879267 24 H 5.341803 6.297061 5.633712 4.661728 5.147685 11 12 13 14 15 11 H 0.000000 12 C 2.519268 0.000000 13 C 3.253835 1.531454 0.000000 14 H 4.010976 2.166730 1.093313 0.000000 15 H 3.972502 2.175940 1.091887 1.770449 0.000000 16 H 2.922765 2.181984 1.091497 1.766052 1.766448 17 H 2.191341 1.094154 2.158791 2.491520 3.072157 18 H 3.476520 1.088425 2.156115 2.472602 2.526614 19 O 3.709153 3.615898 4.540751 5.516969 4.406755 20 H 4.681146 2.928801 4.013249 4.504434 3.916817 21 H 4.735685 2.738437 3.160548 3.748624 2.638951 22 H 6.671473 5.000987 5.647996 6.191679 5.092274 23 H 5.965871 4.925483 5.866243 6.600107 5.497904 24 H 6.026578 4.822213 5.323727 6.110147 4.675875 16 17 18 19 20 16 H 0.000000 17 H 2.515854 0.000000 18 H 3.071628 1.744118 0.000000 19 O 4.817110 4.249771 3.825232 0.000000 20 H 4.877517 3.611637 2.184083 3.046981 0.000000 21 H 4.028571 3.763096 2.258624 3.162512 1.749188 22 H 6.486500 5.892878 4.353941 3.843967 2.481813 23 H 6.527917 5.680952 4.506915 2.654800 2.526722 24 H 5.928514 5.787377 4.546039 2.811754 3.073198 21 22 23 24 21 H 0.000000 22 H 2.493275 0.000000 23 H 3.072752 1.773676 0.000000 24 H 2.521891 1.770598 1.755912 0.000000 Stoichiometry C7H15NO Framework group C1[X(C7H15NO)] Deg. of freedom 66 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 3.187606 0.053547 -0.392737 2 6 0 1.860640 0.654789 0.061656 3 6 0 0.762299 -0.399834 0.201876 4 7 0 -0.518229 0.030437 0.433630 5 6 0 -1.561180 -0.992676 0.587495 6 6 0 -2.084176 -1.562274 -0.732006 7 1 0 -2.850007 -2.316266 -0.531906 8 1 0 -2.529008 -0.787041 -1.359324 9 1 0 -1.275303 -2.038024 -1.285869 10 1 0 -1.148386 -1.803685 1.188723 11 1 0 -2.377026 -0.536678 1.152835 12 6 0 -0.896824 1.429384 0.614025 13 6 0 -1.555262 2.071546 -0.610490 14 1 0 -1.801925 3.115941 -0.401373 15 1 0 -0.886374 2.044646 -1.473092 16 1 0 -2.478665 1.557553 -0.883441 17 1 0 -1.581628 1.481084 1.465814 18 1 0 -0.017131 2.003524 0.898933 19 8 0 1.024568 -1.593396 0.118272 20 1 0 1.988424 1.148949 1.031846 21 1 0 1.540336 1.434562 -0.634677 22 1 0 3.952547 0.831119 -0.451596 23 1 0 3.524516 -0.718259 0.298167 24 1 0 3.092064 -0.410212 -1.375547 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0464377 1.1682524 0.8461467 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 351 symmetry adapted cartesian basis functions of A symmetry. There are 333 symmetry adapted basis functions of A symmetry. 333 basis functions, 498 primitive gaussians, 351 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 487.6710961373 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 333 RedAO= T EigKep= 1.87D-05 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199662/Gau-1694600.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999971 -0.000187 -0.003006 -0.006988 Ang= -0.87 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -405.902235910 A.U. after 9 cycles NFock= 9 Conv=0.69D-08 -V/T= 2.0045 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 -0.000120584 -0.000159175 0.000278638 2 6 -0.000004493 0.000339254 -0.000455988 3 6 -0.000071222 0.000337425 -0.000000712 4 7 0.000668335 0.000251082 -0.000770932 5 6 -0.000002140 -0.000457514 0.000040718 6 6 -0.000178635 0.000222184 0.000024121 7 1 0.000065368 -0.000090023 -0.000015028 8 1 0.000144996 0.000058028 -0.000091859 9 1 0.000036967 -0.000073434 -0.000164809 10 1 -0.000099004 0.000012370 -0.000179465 11 1 0.000100607 0.000027347 0.000018594 12 6 -0.000827398 -0.000451137 0.000505439 13 6 0.000091159 0.000305494 -0.000051563 14 1 0.000090868 0.000026147 -0.000083641 15 1 0.000025648 -0.000183325 0.000094602 16 1 -0.000225127 0.000070385 -0.000094405 17 1 -0.000024846 0.000135932 0.000061097 18 1 0.000227283 -0.000031188 0.000105977 19 8 0.000115613 -0.000215190 0.000889077 20 1 -0.000103232 -0.000251780 0.000006406 21 1 0.000023699 -0.000075981 0.000089920 22 1 0.000011356 0.000043485 -0.000072151 23 1 0.000004838 0.000048803 -0.000094238 24 1 0.000049943 0.000110810 -0.000039800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000889077 RMS 0.000250579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001284385 RMS 0.000257859 Search for a local minimum. Step number 26 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 DE= -5.98D-05 DEPred=-2.49D-05 R= 2.40D+00 TightC=F SS= 1.41D+00 RLast= 1.71D-01 DXNew= 2.7955D+00 5.1366D-01 Trust test= 2.40D+00 RLast= 1.71D-01 DXMaxT set to 1.66D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 ITU= -1 0 1 1 1 0 Eigenvalues --- 0.00126 0.00294 0.00337 0.00432 0.00445 Eigenvalues --- 0.00515 0.00824 0.02463 0.03903 0.03945 Eigenvalues --- 0.04491 0.04982 0.05354 0.05377 0.05401 Eigenvalues --- 0.05513 0.05591 0.05618 0.05629 0.05694 Eigenvalues --- 0.05777 0.09350 0.09643 0.09766 0.12432 Eigenvalues --- 0.13203 0.13703 0.15604 0.15689 0.15939 Eigenvalues --- 0.15988 0.16026 0.16035 0.16061 0.16127 Eigenvalues --- 0.16180 0.22008 0.22155 0.22570 0.24413 Eigenvalues --- 0.25399 0.29195 0.29307 0.29564 0.29907 Eigenvalues --- 0.29972 0.31452 0.32343 0.33460 0.33724 Eigenvalues --- 0.33929 0.34000 0.34159 0.34342 0.34452 Eigenvalues --- 0.34507 0.34525 0.34551 0.34706 0.34827 Eigenvalues --- 0.34839 0.35174 0.37525 0.49961 0.52723 Eigenvalues --- 0.93538 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-8.31755610D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.30363 0.29236 -1.85957 2.41504 -1.15145 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.04675748 RMS(Int)= 0.00080430 Iteration 2 RMS(Cart)= 0.00107804 RMS(Int)= 0.00001847 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00001847 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88380 -0.00009 -0.00005 -0.00005 -0.00009 2.88371 R2 2.06423 0.00001 -0.00007 0.00015 0.00008 2.06431 R3 2.05845 0.00009 0.00021 0.00000 0.00022 2.05867 R4 2.06155 -0.00009 -0.00007 -0.00028 -0.00035 2.06120 R5 2.88964 0.00023 -0.00052 0.00165 0.00113 2.89076 R6 2.07164 -0.00018 -0.00038 -0.00024 -0.00061 2.07102 R7 2.06622 0.00008 0.00057 0.00037 0.00094 2.06716 R8 2.59009 -0.00062 -0.00059 -0.00142 -0.00201 2.58808 R9 2.31471 -0.00033 0.00027 -0.00026 0.00001 2.31472 R10 2.77615 -0.00012 0.00035 0.00036 0.00071 2.77686 R11 2.75986 0.00077 -0.00069 0.00093 0.00024 2.76010 R12 2.89014 -0.00015 0.00001 -0.00024 -0.00023 2.88991 R13 2.06111 0.00008 0.00047 0.00070 0.00117 2.06227 R14 2.06417 0.00002 -0.00084 0.00057 -0.00027 2.06390 R15 2.06581 0.00003 0.00008 0.00003 0.00010 2.06591 R16 2.06352 -0.00017 -0.00016 -0.00029 -0.00045 2.06306 R17 2.05918 0.00017 -0.00030 0.00025 -0.00005 2.05912 R18 2.89403 -0.00024 -0.00031 -0.00035 -0.00066 2.89337 R19 2.06765 0.00014 0.00007 0.00123 0.00130 2.06895 R20 2.05683 -0.00025 -0.00072 -0.00048 -0.00120 2.05562 R21 2.06606 -0.00011 -0.00006 -0.00023 -0.00029 2.06577 R22 2.06337 0.00012 -0.00015 0.00096 0.00082 2.06419 R23 2.06263 -0.00024 0.00036 -0.00048 -0.00011 2.06252 A1 1.92251 0.00006 -0.00003 0.00028 0.00025 1.92277 A2 1.93825 0.00001 0.00003 -0.00024 -0.00021 1.93804 A3 1.93862 0.00002 -0.00009 0.00034 0.00025 1.93887 A4 1.89859 -0.00007 -0.00018 -0.00050 -0.00068 1.89791 A5 1.89167 0.00002 0.00020 0.00050 0.00069 1.89236 A6 1.87266 -0.00003 0.00007 -0.00039 -0.00032 1.87234 A7 1.96076 0.00001 -0.00082 0.00127 0.00045 1.96120 A8 1.91745 -0.00011 0.00020 -0.00027 -0.00007 1.91738 A9 1.92418 0.00006 0.00024 -0.00088 -0.00063 1.92355 A10 1.88963 0.00018 0.00272 0.00131 0.00403 1.89366 A11 1.91755 -0.00013 -0.00268 -0.00075 -0.00344 1.91411 A12 1.85072 -0.00002 0.00046 -0.00076 -0.00030 1.85042 A13 2.06016 0.00081 0.00032 0.00292 0.00323 2.06339 A14 2.10830 0.00040 0.00007 0.00243 0.00250 2.11080 A15 2.11470 -0.00120 -0.00039 -0.00530 -0.00570 2.10900 A16 2.05145 -0.00128 -0.00113 -0.00311 -0.00431 2.04713 A17 2.16975 0.00039 0.00221 0.00085 0.00299 2.17274 A18 2.06023 0.00090 -0.00039 0.00236 0.00190 2.06213 A19 1.99521 0.00005 -0.00115 0.00024 -0.00091 1.99430 A20 1.88272 -0.00020 0.00255 -0.00131 0.00126 1.88398 A21 1.86892 0.00011 -0.00191 0.00217 0.00026 1.86917 A22 1.90506 -0.00003 -0.00087 -0.00089 -0.00174 1.90332 A23 1.92474 0.00006 0.00132 0.00026 0.00156 1.92630 A24 1.88367 0.00001 0.00013 -0.00051 -0.00038 1.88329 A25 1.91614 0.00013 0.00040 -0.00011 0.00030 1.91644 A26 1.95039 0.00008 -0.00050 0.00035 -0.00016 1.95023 A27 1.92548 -0.00010 -0.00157 -0.00009 -0.00166 1.92381 A28 1.88540 -0.00007 0.00110 -0.00029 0.00082 1.88622 A29 1.88802 -0.00005 -0.00020 0.00012 -0.00008 1.88794 A30 1.89690 0.00002 0.00085 0.00000 0.00084 1.89774 A31 1.99802 0.00044 -0.00137 -0.00079 -0.00217 1.99585 A32 1.87934 -0.00005 0.00053 0.00267 0.00319 1.88253 A33 1.90508 -0.00024 -0.00051 -0.00100 -0.00150 1.90358 A34 1.91087 -0.00019 0.00062 0.00029 0.00090 1.91178 A35 1.91304 -0.00003 0.00041 -0.00073 -0.00033 1.91271 A36 1.85162 0.00004 0.00045 -0.00035 0.00011 1.85172 A37 1.92263 -0.00015 0.00125 -0.00201 -0.00076 1.92187 A38 1.93688 0.00025 -0.00140 0.00115 -0.00025 1.93663 A39 1.94574 0.00002 -0.00076 0.00150 0.00074 1.94649 A40 1.88899 -0.00002 0.00089 0.00020 0.00109 1.89008 A41 1.88263 -0.00000 -0.00039 -0.00069 -0.00108 1.88155 A42 1.88504 -0.00010 0.00046 -0.00020 0.00026 1.88530 D1 -3.11157 -0.00007 -0.00135 -0.00382 -0.00518 -3.11675 D2 -1.00697 0.00010 0.00170 -0.00151 0.00019 -1.00678 D3 1.02652 0.00004 0.00252 -0.00311 -0.00060 1.02593 D4 -1.00705 -0.00012 -0.00157 -0.00442 -0.00599 -1.01305 D5 1.09755 0.00005 0.00148 -0.00211 -0.00063 1.09692 D6 3.13104 -0.00000 0.00229 -0.00371 -0.00141 3.12963 D7 1.07553 -0.00014 -0.00152 -0.00485 -0.00637 1.06916 D8 -3.10305 0.00003 0.00153 -0.00254 -0.00101 -3.10406 D9 -1.06956 -0.00003 0.00234 -0.00413 -0.00179 -1.07135 D10 -2.99596 0.00005 -0.01105 -0.00050 -0.01153 -3.00749 D11 0.15437 -0.00015 -0.01107 -0.00754 -0.01862 0.13576 D12 1.16665 0.00005 -0.01265 -0.00186 -0.01450 1.15215 D13 -1.96621 -0.00015 -0.01267 -0.00890 -0.02158 -1.98779 D14 -0.84714 0.00004 -0.01325 -0.00129 -0.01453 -0.86167 D15 2.30319 -0.00016 -0.01328 -0.00833 -0.02161 2.28158 D16 -3.12524 0.00003 -0.01054 -0.00471 -0.01531 -3.14055 D17 -0.04868 0.00013 -0.00087 -0.00281 -0.00360 -0.05228 D18 0.00757 0.00023 -0.01051 0.00239 -0.00819 -0.00061 D19 3.08413 0.00033 -0.00083 0.00430 0.00352 3.08765 D20 -1.40456 0.00027 0.06843 -0.00068 0.06773 -1.33683 D21 0.71775 0.00011 0.06846 -0.00260 0.06583 0.78357 D22 2.74125 0.00008 0.06893 -0.00275 0.06614 2.80740 D23 1.79788 0.00019 0.05911 -0.00242 0.05673 1.85461 D24 -2.36299 0.00003 0.05914 -0.00435 0.05482 -2.30817 D25 -0.33949 -0.00000 0.05961 -0.00449 0.05514 -0.28435 D26 1.79145 0.00008 0.03256 0.00261 0.03519 1.82663 D27 -2.36262 0.00009 0.03282 0.00442 0.03726 -2.32536 D28 -0.35989 -0.00002 0.03340 0.00491 0.03831 -0.32158 D29 -1.41548 0.00011 0.04244 0.00434 0.04677 -1.36871 D30 0.71364 0.00011 0.04270 0.00615 0.04885 0.76249 D31 2.71636 0.00001 0.04328 0.00664 0.04990 2.76626 D32 3.13727 -0.00020 -0.00104 0.00151 0.00047 3.13774 D33 -1.05432 -0.00016 0.00029 0.00131 0.00160 -1.05272 D34 1.05811 -0.00015 -0.00008 0.00149 0.00141 1.05953 D35 1.02728 0.00005 -0.00294 0.00369 0.00074 1.02803 D36 3.11888 0.00009 -0.00161 0.00348 0.00187 3.12075 D37 -1.05187 0.00010 -0.00198 0.00366 0.00169 -1.05018 D38 -1.03925 0.00002 -0.00336 0.00469 0.00134 -1.03792 D39 1.05235 0.00006 -0.00203 0.00449 0.00246 1.05481 D40 -3.11841 0.00007 -0.00239 0.00467 0.00228 -3.11613 D41 -3.13425 0.00002 0.00148 0.00552 0.00701 -3.12725 D42 -1.04257 0.00007 0.00251 0.00520 0.00772 -1.03486 D43 1.05949 0.00011 0.00163 0.00675 0.00838 1.06787 D44 1.03712 -0.00007 0.00129 0.00240 0.00369 1.04080 D45 3.12880 -0.00002 0.00232 0.00208 0.00440 3.13320 D46 -1.05232 0.00002 0.00144 0.00362 0.00506 -1.04726 D47 -0.98720 0.00001 0.00017 0.00307 0.00323 -0.98397 D48 1.10448 0.00005 0.00119 0.00275 0.00394 1.10842 D49 -3.07664 0.00010 0.00032 0.00429 0.00460 -3.07204 Item Value Threshold Converged? Maximum Force 0.001284 0.000450 NO RMS Force 0.000258 0.000300 YES Maximum Displacement 0.171129 0.001800 NO RMS Displacement 0.046714 0.001200 NO Predicted change in Energy=-3.145746D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.169705 -0.810924 0.368731 2 6 0 0.094790 -0.091262 1.712280 3 6 0 1.476046 0.133712 2.330004 4 7 0 1.542362 0.624309 3.606953 5 6 0 2.879291 0.833833 4.179670 6 6 0 3.575020 -0.448819 4.637321 7 1 0 4.560689 -0.210128 5.045540 8 1 0 3.003665 -0.964619 5.411509 9 1 0 3.711219 -1.125054 3.793833 10 1 0 3.495869 1.323354 3.423922 11 1 0 2.764770 1.524150 5.018231 12 6 0 0.382184 1.009769 4.406144 13 6 0 0.012061 0.009871 5.505005 14 1 0 -0.870256 0.358014 6.048430 15 1 0 -0.211567 -0.971652 5.081018 16 1 0 0.822279 -0.110564 6.226308 17 1 0 0.593008 1.985797 4.855138 18 1 0 -0.469932 1.158911 3.746645 19 8 0 2.496123 -0.116241 1.699650 20 1 0 -0.392612 0.882235 1.586487 21 1 0 -0.532571 -0.655265 2.408644 22 1 0 -0.831761 -0.930159 -0.050978 23 1 0 0.782097 -0.254142 -0.339619 24 1 0 0.617865 -1.799382 0.477423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525992 0.000000 3 C 2.538791 1.529727 0.000000 4 N 3.798706 2.489436 1.369555 0.000000 5 C 4.956848 3.833701 2.424981 1.469451 0.000000 6 C 5.472491 4.560231 3.173128 2.518920 1.529274 7 H 6.443154 5.573957 4.124000 3.446174 2.160251 8 H 5.786584 4.786292 3.610487 2.813631 2.183421 9 H 4.936833 4.298854 2.953520 2.792693 2.162917 10 H 4.995268 4.061796 2.586810 2.082871 1.091308 11 H 5.814188 4.546170 3.289482 2.072607 1.092171 12 C 4.434047 2.924340 2.504869 1.460582 2.513521 13 C 5.203832 3.794975 3.498460 2.514351 3.264420 14 H 5.891257 4.464902 4.402514 3.442738 4.216369 15 H 4.730418 3.495331 3.411443 2.792172 3.691288 16 H 5.935281 4.572314 3.958315 2.814174 3.051542 17 H 5.303649 3.799994 3.253656 2.076750 2.647711 18 H 3.962284 2.453668 2.616245 2.086778 3.392710 19 O 2.768781 2.401495 1.224900 2.257405 2.683274 20 H 2.160074 1.095938 2.145924 2.809437 4.175200 21 H 2.163023 1.093894 2.159447 2.716359 4.122470 22 H 1.092386 2.161325 3.482366 4.629611 5.897624 23 H 1.089399 2.170071 2.785477 4.114013 5.099597 24 H 1.090738 2.171671 2.811651 4.064841 5.074890 6 7 8 9 10 6 C 0.000000 7 H 1.093233 0.000000 8 H 1.091725 1.768478 0.000000 9 H 1.089640 1.767896 1.772920 0.000000 10 H 2.149232 2.472863 3.070437 2.485540 0.000000 11 H 2.166611 2.496756 2.530951 3.068093 1.765402 12 C 3.517829 4.399646 3.432365 4.001857 3.279959 13 C 3.695667 4.577066 3.147709 4.230831 4.265333 14 H 4.733148 5.551913 4.142740 5.317199 5.184879 15 H 3.848177 4.832764 3.232180 4.131419 4.664558 16 H 3.196385 3.921713 2.480273 3.910510 4.130081 17 H 3.855801 4.538815 3.850425 4.530673 3.303606 18 H 4.442942 5.372945 4.398526 4.764530 3.982307 19 O 3.147148 3.932712 3.841255 2.622931 2.458667 20 H 5.178938 6.139503 5.438415 5.073757 4.323313 21 H 4.677813 5.752623 4.649501 4.488787 4.601527 22 H 6.452253 7.454627 6.674612 5.954765 5.990128 23 H 5.710363 6.578725 6.206094 5.140396 4.900744 24 H 5.279540 6.240135 5.543832 4.584990 5.168776 11 12 13 14 15 11 H 0.000000 12 C 2.513157 0.000000 13 C 3.179214 1.531104 0.000000 14 H 3.954061 2.165754 1.093159 0.000000 15 H 3.884785 2.175781 1.092320 1.771375 0.000000 16 H 2.811585 2.182160 1.091438 1.765186 1.766918 17 H 2.226268 1.094840 2.159655 2.492943 3.073251 18 H 3.494800 1.087788 2.155096 2.469799 2.527173 19 O 3.711608 3.614104 4.546119 5.519901 4.415536 20 H 4.707227 2.926951 4.034794 4.517951 3.959978 21 H 4.736271 2.756651 3.213485 3.793258 2.710116 22 H 6.682481 5.010282 5.697775 6.234072 5.169502 23 H 5.983299 4.927440 5.901041 6.626626 5.557472 24 H 6.022791 4.835465 5.377451 6.156701 4.750387 16 17 18 19 20 16 H 0.000000 17 H 2.515433 0.000000 18 H 3.070847 1.744230 0.000000 19 O 4.826222 4.242348 3.822785 0.000000 20 H 4.897913 3.587949 2.179177 3.058521 0.000000 21 H 4.087405 3.771933 2.255085 3.156930 1.749125 22 H 6.543081 5.882410 4.349377 3.847333 2.481717 23 H 6.567619 5.660263 4.501316 2.667493 2.526099 24 H 5.995295 5.787278 4.541213 2.802616 3.072809 21 22 23 24 21 H 0.000000 22 H 2.492955 0.000000 23 H 3.072816 1.773373 0.000000 24 H 2.522324 1.770924 1.755647 0.000000 Stoichiometry C7H15NO Framework group C1[X(C7H15NO)] Deg. of freedom 66 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 3.188109 0.076832 -0.384748 2 6 0 1.854404 0.679716 0.047009 3 6 0 0.761930 -0.378879 0.208080 4 7 0 -0.520810 0.043602 0.435607 5 6 0 -1.553635 -0.990411 0.588498 6 6 0 -1.999304 -1.632716 -0.725847 7 1 0 -2.762305 -2.390216 -0.527901 8 1 0 -2.422624 -0.896945 -1.412364 9 1 0 -1.154833 -2.120036 -1.212368 10 1 0 -1.158669 -1.765255 1.247719 11 1 0 -2.403604 -0.523419 1.090800 12 6 0 -0.914835 1.440561 0.598549 13 6 0 -1.624653 2.042310 -0.617320 14 1 0 -1.874506 3.089320 -0.426690 15 1 0 -0.987486 1.997718 -1.503431 16 1 0 -2.552564 1.513291 -0.841721 17 1 0 -1.569577 1.504900 1.473677 18 1 0 -0.034010 2.032768 0.836710 19 8 0 1.026545 -1.572763 0.137390 20 1 0 1.974463 1.203615 1.002098 21 1 0 1.530660 1.436253 -0.673717 22 1 0 3.946746 0.858791 -0.464229 23 1 0 3.529383 -0.670553 0.330611 24 1 0 3.100144 -0.417814 -1.352889 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0377532 1.1744176 0.8470114 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 351 symmetry adapted cartesian basis functions of A symmetry. There are 333 symmetry adapted basis functions of A symmetry. 333 basis functions, 498 primitive gaussians, 351 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 487.9181450337 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 333 RedAO= T EigKep= 1.90D-05 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199662/Gau-1694600.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999937 0.007268 0.001209 -0.008466 Ang= 1.29 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -405.902243431 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0045 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 0.000023926 -0.000036731 0.000208386 2 6 0.000075483 0.000244368 -0.000177575 3 6 -0.000069003 0.000028697 0.000189462 4 7 0.000109488 -0.000035643 -0.000231564 5 6 0.000134141 -0.000299170 -0.000114479 6 6 -0.000044917 0.000132322 0.000030418 7 1 -0.000025527 -0.000000388 0.000060341 8 1 -0.000116424 0.000054855 0.000185602 9 1 0.000012453 0.000075979 0.000113581 10 1 -0.000096367 0.000119698 -0.000019478 11 1 -0.000015705 0.000017561 -0.000015749 12 6 -0.000243385 -0.000343568 0.000501178 13 6 0.000006699 0.000116871 -0.000210694 14 1 0.000023293 -0.000012231 -0.000010426 15 1 0.000005983 0.000099147 0.000188855 16 1 0.000050422 -0.000012117 -0.000063210 17 1 0.000072689 -0.000063312 0.000021305 18 1 0.000089729 0.000025882 -0.000059698 19 8 -0.000161760 -0.000159698 -0.000498500 20 1 -0.000013519 -0.000102493 0.000029340 21 1 0.000089583 0.000029692 0.000012611 22 1 0.000030859 0.000040365 -0.000015989 23 1 0.000017006 0.000034130 -0.000098522 24 1 0.000044854 0.000045784 -0.000025197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000501178 RMS 0.000139033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000781635 RMS 0.000173551 Search for a local minimum. Step number 27 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 DE= -7.52D-06 DEPred=-3.15D-05 R= 2.39D-01 Trust test= 2.39D-01 RLast= 1.91D-01 DXMaxT set to 1.66D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 ITU= 0 -1 0 1 1 1 0 Eigenvalues --- 0.00173 0.00261 0.00338 0.00431 0.00448 Eigenvalues --- 0.00608 0.00825 0.02443 0.03861 0.03932 Eigenvalues --- 0.04659 0.05039 0.05374 0.05386 0.05447 Eigenvalues --- 0.05537 0.05587 0.05598 0.05626 0.05667 Eigenvalues --- 0.05806 0.09352 0.09630 0.09722 0.12323 Eigenvalues --- 0.13148 0.13637 0.15648 0.15671 0.15943 Eigenvalues --- 0.15981 0.16015 0.16042 0.16045 0.16121 Eigenvalues --- 0.16266 0.21921 0.22020 0.22422 0.24884 Eigenvalues --- 0.25714 0.29228 0.29316 0.29591 0.29910 Eigenvalues --- 0.30083 0.31526 0.32237 0.33432 0.33680 Eigenvalues --- 0.33914 0.34030 0.34176 0.34378 0.34452 Eigenvalues --- 0.34502 0.34520 0.34529 0.34716 0.34828 Eigenvalues --- 0.34865 0.35216 0.37268 0.48495 0.52625 Eigenvalues --- 0.93538 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-5.72449773D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66199 0.82990 -0.43484 -0.49767 -0.05419 RFO-DIIS coefs: 1.56893 -1.07411 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01963330 RMS(Int)= 0.00017712 Iteration 2 RMS(Cart)= 0.00023062 RMS(Int)= 0.00001729 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001729 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88371 -0.00009 -0.00007 -0.00026 -0.00032 2.88338 R2 2.06431 -0.00003 -0.00003 -0.00001 -0.00004 2.06427 R3 2.05867 0.00009 0.00034 0.00005 0.00039 2.05905 R4 2.06120 -0.00003 -0.00015 -0.00011 -0.00026 2.06094 R5 2.89076 -0.00025 -0.00046 -0.00007 -0.00053 2.89024 R6 2.07102 -0.00009 -0.00058 -0.00002 -0.00060 2.07042 R7 2.06716 -0.00006 0.00014 0.00016 0.00030 2.06746 R8 2.58808 0.00030 0.00103 -0.00059 0.00044 2.58853 R9 2.31472 0.00015 0.00002 0.00003 0.00004 2.31477 R10 2.77686 -0.00003 -0.00036 -0.00012 -0.00048 2.77638 R11 2.76010 0.00015 0.00084 0.00017 0.00100 2.76110 R12 2.88991 -0.00018 -0.00065 0.00005 -0.00060 2.88931 R13 2.06227 0.00001 -0.00053 0.00013 -0.00039 2.06188 R14 2.06390 0.00000 0.00026 -0.00004 0.00022 2.06412 R15 2.06591 -0.00000 0.00002 0.00006 0.00008 2.06599 R16 2.06306 0.00017 0.00013 -0.00005 0.00008 2.06315 R17 2.05912 -0.00013 0.00014 -0.00002 0.00012 2.05924 R18 2.89337 -0.00022 -0.00035 -0.00041 -0.00076 2.89261 R19 2.06895 -0.00003 -0.00031 0.00018 -0.00013 2.06882 R20 2.05562 -0.00003 0.00004 0.00004 0.00007 2.05570 R21 2.06577 -0.00003 -0.00010 0.00002 -0.00008 2.06569 R22 2.06419 -0.00016 -0.00059 0.00022 -0.00037 2.06382 R23 2.06252 -0.00000 0.00001 -0.00013 -0.00012 2.06240 A1 1.92277 -0.00000 0.00036 -0.00033 0.00003 1.92279 A2 1.93804 0.00004 -0.00013 0.00030 0.00017 1.93821 A3 1.93887 0.00002 0.00013 0.00009 0.00022 1.93908 A4 1.89791 -0.00005 -0.00067 -0.00018 -0.00084 1.89707 A5 1.89236 0.00002 0.00043 0.00033 0.00076 1.89312 A6 1.87234 -0.00004 -0.00014 -0.00020 -0.00035 1.87199 A7 1.96120 -0.00020 -0.00073 0.00017 -0.00055 1.96065 A8 1.91738 0.00001 0.00029 0.00006 0.00036 1.91774 A9 1.92355 0.00013 0.00005 0.00031 0.00036 1.92391 A10 1.89366 0.00012 0.00283 -0.00005 0.00279 1.89645 A11 1.91411 -0.00002 -0.00243 -0.00013 -0.00257 1.91154 A12 1.85042 -0.00004 0.00008 -0.00041 -0.00033 1.85009 A13 2.06339 -0.00009 -0.00038 0.00006 -0.00033 2.06306 A14 2.11080 -0.00056 -0.00187 0.00076 -0.00111 2.10968 A15 2.10900 0.00065 0.00227 -0.00082 0.00144 2.11044 A16 2.04713 0.00070 0.00199 -0.00109 0.00086 2.04800 A17 2.17274 0.00008 0.00029 -0.00043 -0.00018 2.17256 A18 2.06213 -0.00078 -0.00212 0.00161 -0.00056 2.06157 A19 1.99430 0.00028 0.00068 0.00064 0.00132 1.99562 A20 1.88398 -0.00018 -0.00093 -0.00069 -0.00161 1.88237 A21 1.86917 -0.00009 -0.00009 -0.00030 -0.00040 1.86877 A22 1.90332 0.00027 0.00149 -0.00023 0.00126 1.90458 A23 1.92630 -0.00030 -0.00087 0.00039 -0.00048 1.92582 A24 1.88329 -0.00000 -0.00038 0.00016 -0.00022 1.88307 A25 1.91644 0.00002 -0.00027 0.00036 0.00009 1.91653 A26 1.95023 -0.00019 0.00020 0.00004 0.00023 1.95046 A27 1.92381 0.00009 0.00077 -0.00033 0.00044 1.92425 A28 1.88622 0.00001 -0.00059 -0.00009 -0.00067 1.88554 A29 1.88794 -0.00001 -0.00074 0.00009 -0.00064 1.88730 A30 1.89774 0.00008 0.00058 -0.00007 0.00051 1.89824 A31 1.99585 0.00014 0.00133 0.00053 0.00187 1.99772 A32 1.88253 -0.00008 -0.00230 0.00088 -0.00142 1.88111 A33 1.90358 -0.00009 -0.00012 -0.00035 -0.00043 1.90315 A34 1.91178 -0.00011 -0.00010 -0.00057 -0.00069 1.91109 A35 1.91271 0.00010 0.00123 -0.00083 0.00041 1.91312 A36 1.85172 0.00004 -0.00025 0.00036 0.00012 1.85184 A37 1.92187 -0.00001 0.00055 -0.00107 -0.00052 1.92135 A38 1.93663 0.00021 0.00062 0.00084 0.00147 1.93810 A39 1.94649 -0.00012 -0.00071 0.00049 -0.00021 1.94628 A40 1.89008 -0.00008 -0.00020 -0.00016 -0.00037 1.88971 A41 1.88155 0.00005 0.00021 -0.00028 -0.00007 1.88148 A42 1.88530 -0.00006 -0.00051 0.00015 -0.00035 1.88495 D1 -3.11675 -0.00002 -0.00335 -0.00234 -0.00569 -3.12244 D2 -1.00678 0.00001 -0.00003 -0.00224 -0.00227 -1.00905 D3 1.02593 0.00005 0.00027 -0.00252 -0.00225 1.02368 D4 -1.01305 -0.00005 -0.00403 -0.00259 -0.00662 -1.01967 D5 1.09692 -0.00002 -0.00071 -0.00249 -0.00320 1.09372 D6 3.12963 0.00002 -0.00041 -0.00277 -0.00318 3.12645 D7 1.06916 -0.00006 -0.00421 -0.00260 -0.00680 1.06236 D8 -3.10406 -0.00003 -0.00088 -0.00249 -0.00338 -3.10744 D9 -1.07135 0.00001 -0.00059 -0.00277 -0.00336 -1.07471 D10 -3.00749 -0.00012 -0.02051 -0.00050 -0.02101 -3.02850 D11 0.13576 0.00000 -0.02042 0.00028 -0.02015 0.11560 D12 1.15215 -0.00009 -0.02238 -0.00066 -0.02303 1.12911 D13 -1.98779 0.00003 -0.02229 0.00011 -0.02217 -2.00996 D14 -0.86167 -0.00010 -0.02271 -0.00007 -0.02279 -0.88446 D15 2.28158 0.00002 -0.02263 0.00070 -0.02193 2.25965 D16 -3.14055 0.00017 0.00379 0.00493 0.00865 -3.13190 D17 -0.05228 0.00008 0.00465 0.00691 0.01164 -0.04065 D18 -0.00061 0.00005 0.00370 0.00416 0.00779 0.00718 D19 3.08765 -0.00005 0.00456 0.00614 0.01078 3.09843 D20 -1.33683 -0.00047 -0.02152 0.00017 -0.02137 -1.35820 D21 0.78357 -0.00007 -0.01985 -0.00021 -0.02007 0.76350 D22 2.80740 -0.00021 -0.02078 -0.00053 -0.02133 2.78607 D23 1.85461 -0.00040 -0.02256 -0.00163 -0.02417 1.83044 D24 -2.30817 -0.00000 -0.02088 -0.00201 -0.02287 -2.33104 D25 -0.28435 -0.00014 -0.02182 -0.00232 -0.02413 -0.30847 D26 1.82663 0.00015 -0.00710 0.00005 -0.00702 1.81962 D27 -2.32536 0.00004 -0.00806 0.00031 -0.00770 -2.33306 D28 -0.32158 -0.00001 -0.00958 0.00102 -0.00854 -0.33012 D29 -1.36871 0.00010 -0.00592 0.00197 -0.00397 -1.37268 D30 0.76249 -0.00001 -0.00687 0.00224 -0.00466 0.75783 D31 2.76626 -0.00006 -0.00840 0.00295 -0.00549 2.76077 D32 3.13774 0.00015 -0.00782 0.00061 -0.00722 3.13052 D33 -1.05272 0.00005 -0.00860 0.00076 -0.00785 -1.06057 D34 1.05953 0.00009 -0.00722 0.00047 -0.00675 1.05278 D35 1.02803 -0.00001 -0.00820 0.00124 -0.00695 1.02107 D36 3.12075 -0.00010 -0.00898 0.00139 -0.00759 3.11317 D37 -1.05018 -0.00007 -0.00760 0.00110 -0.00649 -1.05667 D38 -1.03792 0.00000 -0.00812 0.00095 -0.00717 -1.04509 D39 1.05481 -0.00009 -0.00891 0.00110 -0.00781 1.04700 D40 -3.11613 -0.00005 -0.00752 0.00082 -0.00671 -3.12284 D41 -3.12725 -0.00008 0.00150 0.00017 0.00167 -3.12558 D42 -1.03486 -0.00005 0.00200 -0.00019 0.00182 -1.03304 D43 1.06787 -0.00006 0.00133 0.00090 0.00224 1.07011 D44 1.04080 0.00001 0.00365 -0.00091 0.00274 1.04354 D45 3.13320 0.00005 0.00415 -0.00127 0.00288 3.13608 D46 -1.04726 0.00003 0.00348 -0.00018 0.00330 -1.04396 D47 -0.98397 -0.00003 0.00331 -0.00055 0.00275 -0.98122 D48 1.10842 0.00001 0.00381 -0.00090 0.00290 1.11132 D49 -3.07204 -0.00001 0.00314 0.00019 0.00332 -3.06872 Item Value Threshold Converged? Maximum Force 0.000782 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.076922 0.001800 NO RMS Displacement 0.019640 0.001200 NO Predicted change in Energy=-2.043431D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.164169 -0.797079 0.358297 2 6 0 0.092165 -0.096336 1.711775 3 6 0 1.475058 0.122380 2.327391 4 7 0 1.545075 0.619099 3.602024 5 6 0 2.882908 0.833551 4.170133 6 6 0 3.571477 -0.440886 4.659410 7 1 0 4.561336 -0.198576 5.055282 8 1 0 3.001259 -0.930344 5.451397 9 1 0 3.698289 -1.141573 3.834539 10 1 0 3.501113 1.301750 3.402597 11 1 0 2.772171 1.544689 4.991785 12 6 0 0.386320 1.003382 4.404809 13 6 0 0.017272 0.004115 5.504045 14 1 0 -0.864897 0.352596 6.047403 15 1 0 -0.206267 -0.978134 5.082198 16 1 0 0.827771 -0.115054 6.225146 17 1 0 0.599532 1.978655 4.854150 18 1 0 -0.466876 1.154270 3.747042 19 8 0 2.492286 -0.137238 1.696294 20 1 0 -0.400464 0.876117 1.602073 21 1 0 -0.529051 -0.672785 2.403693 22 1 0 -0.838865 -0.917655 -0.057209 23 1 0 0.767810 -0.225998 -0.346487 24 1 0 0.620754 -1.783202 0.450505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525820 0.000000 3 C 2.537945 1.529449 0.000000 4 N 3.799240 2.489144 1.369789 0.000000 5 C 4.957881 3.833596 2.425593 1.469195 0.000000 6 C 5.498744 4.573060 3.185993 2.519511 1.528957 7 H 6.461807 5.582382 4.131527 3.446503 2.160069 8 H 5.831510 4.810735 3.632758 2.818054 2.183340 9 H 4.969198 4.313093 2.968472 2.791121 2.163004 10 H 4.980767 4.053943 2.579124 2.081314 1.091100 11 H 5.809884 4.542451 3.287014 2.072177 1.092287 12 C 4.434554 2.923754 2.505431 1.461113 2.513338 13 C 5.209818 3.794339 3.497178 2.515963 3.267897 14 H 5.894629 4.462642 4.400782 3.443671 4.219183 15 H 4.741861 3.496624 3.409831 2.794507 3.695547 16 H 5.943521 4.572962 3.958264 2.816785 3.057208 17 H 5.301597 3.799676 3.255275 2.076118 2.644418 18 H 3.961006 2.453335 2.617502 2.086956 3.391595 19 O 2.765095 2.400519 1.224923 2.258553 2.686056 20 H 2.159948 1.095620 2.147508 2.801961 4.168605 21 H 2.163250 1.094054 2.157444 2.721574 4.126842 22 H 1.092365 2.161177 3.481699 4.629770 5.898198 23 H 1.089603 2.170196 2.787686 4.112064 5.098641 24 H 1.090601 2.171571 2.807806 4.069089 5.079406 6 7 8 9 10 6 C 0.000000 7 H 1.093275 0.000000 8 H 1.091770 1.768116 0.000000 9 H 1.089705 1.767572 1.773330 0.000000 10 H 2.149723 2.471117 3.070779 2.489032 0.000000 11 H 2.166073 2.498823 2.527749 3.068048 1.765190 12 C 3.506559 4.393015 3.416511 3.986876 3.285634 13 C 3.680190 4.570666 3.127325 4.201158 4.270490 14 H 4.715671 5.543654 4.116834 5.286963 5.192103 15 H 3.839106 4.830991 3.229058 4.102307 4.665147 16 H 3.175786 3.913447 2.446924 3.874096 4.137738 17 H 3.837259 4.525117 3.819329 4.514169 3.314269 18 H 4.436804 5.368855 4.390718 4.756800 3.985641 19 O 3.168109 3.945572 3.871547 2.652400 2.449468 20 H 5.182482 6.139957 5.445394 5.084756 4.318027 21 H 4.685762 5.759153 4.670966 4.487481 4.597698 22 H 6.474945 7.471065 6.715017 5.981773 5.977577 23 H 5.741579 6.600811 6.252988 5.187192 4.884731 24 H 5.312575 6.264439 5.603846 4.618938 5.150558 11 12 13 14 15 11 H 0.000000 12 C 2.515917 0.000000 13 C 3.197693 1.530703 0.000000 14 H 3.970350 2.164990 1.093115 0.000000 15 H 3.904344 2.176332 1.092125 1.770948 0.000000 16 H 2.838418 2.181606 1.091373 1.765054 1.766486 17 H 2.219826 1.094771 2.158750 2.492483 3.073096 18 H 3.491882 1.087827 2.155068 2.468352 2.529369 19 O 3.710455 3.615545 4.543638 5.517496 4.410628 20 H 4.690708 2.913855 4.019984 4.500081 3.948066 21 H 4.744837 2.766208 3.220069 3.800107 2.715109 22 H 6.677953 5.010096 5.701769 6.235423 5.178546 23 H 5.970758 4.922573 5.902964 6.624374 5.566431 24 H 6.027161 4.843194 5.394159 6.172038 4.773329 16 17 18 19 20 16 H 0.000000 17 H 2.513034 0.000000 18 H 3.070553 1.744284 0.000000 19 O 4.825102 4.246361 3.824944 0.000000 20 H 4.885057 3.576533 2.163947 3.066556 0.000000 21 H 4.093352 3.782668 2.268607 3.148921 1.748779 22 H 6.549032 5.880395 4.347824 3.844527 2.482545 23 H 6.572843 5.651146 4.492947 2.674818 2.525156 24 H 6.014320 5.791728 4.547398 2.786363 3.072616 21 22 23 24 21 H 0.000000 22 H 2.492385 0.000000 23 H 3.073265 1.772985 0.000000 24 H 2.523890 1.771280 1.755478 0.000000 Stoichiometry C7H15NO Framework group C1[X(C7H15NO)] Deg. of freedom 66 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 3.195308 0.072835 -0.372858 2 6 0 1.857061 0.677112 0.041956 3 6 0 0.764593 -0.381812 0.198179 4 7 0 -0.516815 0.040132 0.435409 5 6 0 -1.548921 -0.993256 0.594779 6 6 0 -2.026792 -1.614379 -0.718064 7 1 0 -2.782095 -2.377848 -0.513411 8 1 0 -2.470796 -0.868697 -1.380469 9 1 0 -1.194210 -2.090928 -1.234943 10 1 0 -1.140784 -1.777885 1.233747 11 1 0 -2.385997 -0.531637 1.123271 12 6 0 -0.910514 1.437646 0.599139 13 6 0 -1.622001 2.042000 -0.613953 14 1 0 -1.868818 3.089282 -0.421124 15 1 0 -0.988577 1.997475 -1.502507 16 1 0 -2.551846 1.515485 -0.835914 17 1 0 -1.564398 1.500340 1.474942 18 1 0 -0.029199 2.029058 0.837643 19 8 0 1.029307 -1.574962 0.115974 20 1 0 1.967579 1.209670 0.993034 21 1 0 1.537877 1.426773 -0.688170 22 1 0 3.952722 0.855671 -0.455042 23 1 0 3.533453 -0.665366 0.353746 24 1 0 3.115945 -0.433510 -1.335524 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0484153 1.1696517 0.8452339 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 351 symmetry adapted cartesian basis functions of A symmetry. There are 333 symmetry adapted basis functions of A symmetry. 333 basis functions, 498 primitive gaussians, 351 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 487.8168861628 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 333 RedAO= T EigKep= 1.88D-05 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199662/Gau-1694600.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 -0.001231 -0.001093 0.001247 Ang= -0.24 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -405.902272637 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0045 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 -0.000002361 -0.000001558 0.000070753 2 6 0.000030614 -0.000040027 -0.000063777 3 6 -0.000052456 0.000088354 0.000066427 4 7 -0.000056819 -0.000050606 -0.000090816 5 6 0.000012766 -0.000092412 -0.000047135 6 6 0.000063725 0.000018936 0.000016116 7 1 -0.000037610 0.000011651 0.000046666 8 1 -0.000060945 0.000000593 0.000052196 9 1 -0.000015382 0.000036102 0.000066334 10 1 -0.000010466 0.000021823 -0.000036364 11 1 0.000028019 0.000028264 -0.000002852 12 6 -0.000040886 -0.000077052 0.000075457 13 6 0.000078089 0.000027471 -0.000032026 14 1 -0.000002818 0.000009851 0.000003836 15 1 -0.000011376 0.000018020 0.000056308 16 1 0.000011899 -0.000009589 -0.000026532 17 1 0.000001016 -0.000024989 0.000031216 18 1 0.000065191 -0.000023706 -0.000003327 19 8 -0.000029573 -0.000007059 -0.000119233 20 1 0.000024077 0.000020085 0.000014953 21 1 -0.000009107 0.000024077 -0.000037278 22 1 -0.000001051 0.000005061 -0.000004651 23 1 -0.000007298 -0.000002230 -0.000018663 24 1 0.000022752 0.000018938 -0.000017608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119233 RMS 0.000042191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000320178 RMS 0.000060711 Search for a local minimum. Step number 28 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 DE= -2.92D-05 DEPred=-2.04D-05 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 8.52D-02 DXNew= 2.7955D+00 2.5556D-01 Trust test= 1.43D+00 RLast= 8.52D-02 DXMaxT set to 1.66D+00 ITU= 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 ITU= 1 0 -1 0 1 1 1 0 Eigenvalues --- 0.00173 0.00208 0.00340 0.00425 0.00457 Eigenvalues --- 0.00525 0.00810 0.02152 0.03804 0.03909 Eigenvalues --- 0.04674 0.04986 0.05370 0.05386 0.05424 Eigenvalues --- 0.05544 0.05578 0.05595 0.05608 0.05636 Eigenvalues --- 0.05801 0.09348 0.09642 0.09743 0.12157 Eigenvalues --- 0.13112 0.13346 0.15577 0.15673 0.15806 Eigenvalues --- 0.15946 0.15994 0.16032 0.16045 0.16091 Eigenvalues --- 0.16144 0.22014 0.22144 0.22381 0.24684 Eigenvalues --- 0.25583 0.29061 0.29540 0.29769 0.29908 Eigenvalues --- 0.30250 0.31654 0.32149 0.33489 0.33641 Eigenvalues --- 0.33897 0.34044 0.34213 0.34381 0.34457 Eigenvalues --- 0.34478 0.34514 0.34528 0.34712 0.34807 Eigenvalues --- 0.34866 0.35274 0.36974 0.47009 0.52654 Eigenvalues --- 0.93551 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.39776549D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.47718 -1.38485 -0.49508 0.48031 0.84947 RFO-DIIS coefs: -1.67769 0.93133 -0.18067 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01580166 RMS(Int)= 0.00010092 Iteration 2 RMS(Cart)= 0.00013395 RMS(Int)= 0.00001235 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88338 -0.00004 -0.00019 -0.00003 -0.00022 2.88316 R2 2.06427 0.00000 0.00001 0.00001 0.00002 2.06430 R3 2.05905 0.00001 0.00009 0.00000 0.00009 2.05914 R4 2.06094 -0.00001 -0.00011 -0.00001 -0.00011 2.06082 R5 2.89024 -0.00003 0.00009 -0.00022 -0.00013 2.89011 R6 2.07042 0.00001 -0.00018 0.00012 -0.00006 2.07036 R7 2.06746 -0.00003 0.00010 -0.00001 0.00008 2.06755 R8 2.58853 0.00006 -0.00020 0.00035 0.00015 2.58868 R9 2.31477 0.00004 0.00002 0.00004 0.00005 2.31482 R10 2.77638 0.00002 -0.00051 0.00031 -0.00020 2.77618 R11 2.76110 -0.00004 0.00050 -0.00043 0.00007 2.76118 R12 2.88931 -0.00002 -0.00001 0.00006 0.00005 2.88936 R13 2.06188 0.00003 -0.00008 -0.00020 -0.00028 2.06160 R14 2.06412 0.00001 0.00010 0.00025 0.00035 2.06447 R15 2.06599 -0.00001 -0.00002 -0.00002 -0.00004 2.06595 R16 2.06315 0.00007 0.00016 -0.00017 -0.00001 2.06314 R17 2.05924 -0.00007 0.00005 0.00003 0.00008 2.05933 R18 2.89261 -0.00005 -0.00067 0.00041 -0.00027 2.89234 R19 2.06882 -0.00001 0.00025 -0.00009 0.00016 2.06897 R20 2.05570 -0.00005 -0.00007 -0.00023 -0.00031 2.05539 R21 2.06569 0.00001 -0.00003 0.00013 0.00010 2.06579 R22 2.06382 -0.00004 0.00002 -0.00004 -0.00002 2.06380 R23 2.06240 -0.00001 -0.00002 -0.00013 -0.00015 2.06225 A1 1.92279 -0.00000 -0.00016 0.00014 -0.00002 1.92277 A2 1.93821 0.00001 0.00012 -0.00001 0.00011 1.93833 A3 1.93908 0.00002 0.00030 -0.00010 0.00020 1.93928 A4 1.89707 -0.00001 -0.00035 -0.00000 -0.00036 1.89671 A5 1.89312 0.00000 0.00036 -0.00003 0.00034 1.89345 A6 1.87199 -0.00002 -0.00028 -0.00001 -0.00029 1.87170 A7 1.96065 -0.00001 -0.00008 0.00004 -0.00004 1.96061 A8 1.91774 0.00002 0.00010 -0.00004 0.00006 1.91780 A9 1.92391 -0.00000 0.00006 -0.00001 0.00006 1.92397 A10 1.89645 -0.00002 0.00027 -0.00007 0.00020 1.89664 A11 1.91154 0.00003 -0.00015 -0.00010 -0.00025 1.91130 A12 1.85009 -0.00000 -0.00021 0.00019 -0.00002 1.85007 A13 2.06306 0.00005 0.00046 -0.00023 0.00022 2.06328 A14 2.10968 -0.00016 -0.00032 -0.00056 -0.00089 2.10879 A15 2.11044 0.00010 -0.00011 0.00078 0.00066 2.11111 A16 2.04800 0.00022 0.00056 0.00010 0.00071 2.04870 A17 2.17256 0.00010 0.00069 -0.00013 0.00061 2.17317 A18 2.06157 -0.00032 -0.00144 0.00013 -0.00126 2.06031 A19 1.99562 0.00009 -0.00004 0.00095 0.00091 1.99653 A20 1.88237 -0.00005 -0.00054 -0.00092 -0.00147 1.88090 A21 1.86877 -0.00001 -0.00005 0.00044 0.00040 1.86917 A22 1.90458 0.00010 0.00064 -0.00012 0.00052 1.90510 A23 1.92582 -0.00013 0.00007 -0.00057 -0.00049 1.92533 A24 1.88307 -0.00000 -0.00011 0.00018 0.00007 1.88314 A25 1.91653 -0.00000 0.00034 -0.00014 0.00020 1.91673 A26 1.95046 -0.00007 0.00001 0.00021 0.00022 1.95068 A27 1.92425 0.00004 0.00056 -0.00021 0.00035 1.92460 A28 1.88554 0.00001 -0.00030 -0.00022 -0.00052 1.88502 A29 1.88730 0.00002 -0.00034 0.00043 0.00009 1.88739 A30 1.89824 0.00001 -0.00032 -0.00005 -0.00037 1.89788 A31 1.99772 -0.00002 -0.00008 0.00062 0.00053 1.99825 A32 1.88111 0.00002 0.00088 -0.00100 -0.00012 1.88099 A33 1.90315 -0.00002 -0.00036 -0.00013 -0.00052 1.90263 A34 1.91109 -0.00006 -0.00059 0.00009 -0.00049 1.91060 A35 1.91312 0.00007 -0.00013 0.00028 0.00014 1.91326 A36 1.85184 0.00001 0.00037 0.00009 0.00045 1.85230 A37 1.92135 -0.00002 -0.00102 0.00064 -0.00038 1.92097 A38 1.93810 0.00007 0.00122 -0.00062 0.00060 1.93870 A39 1.94628 -0.00003 0.00036 -0.00028 0.00008 1.94636 A40 1.88971 -0.00002 -0.00028 0.00013 -0.00014 1.88957 A41 1.88148 0.00002 -0.00021 0.00009 -0.00012 1.88136 A42 1.88495 -0.00002 -0.00011 0.00005 -0.00006 1.88489 D1 -3.12244 0.00002 -0.00261 -0.00098 -0.00360 -3.12604 D2 -1.00905 -0.00001 -0.00226 -0.00108 -0.00333 -1.01239 D3 1.02368 -0.00001 -0.00242 -0.00088 -0.00329 1.02038 D4 -1.01967 0.00001 -0.00308 -0.00090 -0.00398 -1.02365 D5 1.09372 -0.00002 -0.00272 -0.00100 -0.00372 1.09000 D6 3.12645 -0.00001 -0.00288 -0.00079 -0.00368 3.12277 D7 1.06236 0.00000 -0.00315 -0.00098 -0.00413 1.05823 D8 -3.10744 -0.00002 -0.00280 -0.00108 -0.00387 -3.11131 D9 -1.07471 -0.00002 -0.00296 -0.00088 -0.00383 -1.07854 D10 -3.02850 -0.00004 -0.00615 -0.00061 -0.00676 -3.03526 D11 0.11560 0.00002 -0.00759 0.00173 -0.00586 0.10974 D12 1.12911 -0.00003 -0.00641 -0.00053 -0.00694 1.12218 D13 -2.00996 0.00002 -0.00786 0.00181 -0.00604 -2.01601 D14 -0.88446 -0.00003 -0.00622 -0.00067 -0.00688 -0.89134 D15 2.25965 0.00002 -0.00766 0.00168 -0.00599 2.25366 D16 -3.13190 0.00006 0.00468 -0.00018 0.00454 -3.12736 D17 -0.04065 0.00003 0.00350 0.00234 0.00580 -0.03484 D18 0.00718 0.00001 0.00614 -0.00253 0.00365 0.01083 D19 3.09843 -0.00002 0.00496 -0.00001 0.00491 3.10334 D20 -1.35820 -0.00020 -0.02302 0.00090 -0.02210 -1.38031 D21 0.76350 -0.00005 -0.02263 0.00070 -0.02191 0.74159 D22 2.78607 -0.00009 -0.02307 0.00068 -0.02236 2.76370 D23 1.83044 -0.00019 -0.02187 -0.00144 -0.02333 1.80711 D24 -2.33104 -0.00004 -0.02147 -0.00164 -0.02314 -2.35418 D25 -0.30847 -0.00007 -0.02191 -0.00166 -0.02359 -0.33207 D26 1.81962 0.00008 0.00584 -0.00040 0.00544 1.82505 D27 -2.33306 0.00001 0.00571 -0.00062 0.00507 -2.32799 D28 -0.33012 0.00002 0.00638 -0.00111 0.00528 -0.32484 D29 -1.37268 0.00007 0.00462 0.00213 0.00676 -1.36592 D30 0.75783 -0.00001 0.00448 0.00191 0.00640 0.76423 D31 2.76077 0.00001 0.00516 0.00143 0.00660 2.76737 D32 3.13052 0.00007 -0.00056 0.00034 -0.00022 3.13031 D33 -1.06057 0.00004 -0.00070 0.00009 -0.00060 -1.06117 D34 1.05278 0.00003 -0.00070 0.00002 -0.00067 1.05210 D35 1.02107 0.00001 -0.00028 0.00097 0.00068 1.02176 D36 3.11317 -0.00003 -0.00042 0.00072 0.00030 3.11347 D37 -1.05667 -0.00003 -0.00042 0.00065 0.00023 -1.05645 D38 -1.04509 0.00002 -0.00058 0.00115 0.00057 -1.04452 D39 1.04700 -0.00001 -0.00072 0.00091 0.00019 1.04719 D40 -3.12284 -0.00002 -0.00072 0.00084 0.00012 -3.12272 D41 -3.12558 -0.00003 -0.00233 0.00000 -0.00233 -3.12791 D42 -1.03304 -0.00002 -0.00255 0.00019 -0.00237 -1.03541 D43 1.07011 -0.00002 -0.00162 -0.00035 -0.00198 1.06813 D44 1.04354 0.00000 -0.00299 0.00081 -0.00218 1.04135 D45 3.13608 0.00001 -0.00322 0.00100 -0.00223 3.13385 D46 -1.04396 0.00001 -0.00229 0.00045 -0.00184 -1.04579 D47 -0.98122 -0.00002 -0.00302 0.00049 -0.00253 -0.98375 D48 1.11132 -0.00001 -0.00325 0.00067 -0.00257 1.10875 D49 -3.06872 -0.00001 -0.00232 0.00013 -0.00218 -3.07090 Item Value Threshold Converged? Maximum Force 0.000320 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.064441 0.001800 NO RMS Displacement 0.015806 0.001200 NO Predicted change in Energy=-5.978905D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.160397 -0.787975 0.348857 2 6 0 0.089884 -0.095976 1.706773 3 6 0 1.473440 0.119116 2.322005 4 7 0 1.545386 0.615310 3.596822 5 6 0 2.883560 0.832015 4.162997 6 6 0 3.563963 -0.436372 4.678786 7 1 0 4.554694 -0.192173 5.071240 8 1 0 2.990146 -0.906452 5.479855 9 1 0 3.687545 -1.154661 3.868640 10 1 0 3.504765 1.281066 3.386704 11 1 0 2.776610 1.560148 4.970388 12 6 0 0.388161 0.996074 4.403550 13 6 0 0.029192 -0.000607 5.508262 14 1 0 -0.851088 0.346949 6.055371 15 1 0 -0.193434 -0.985313 5.091722 16 1 0 0.844085 -0.114168 6.225186 17 1 0 0.598238 1.974085 4.848597 18 1 0 -0.468390 1.139757 3.748807 19 8 0 2.489258 -0.142295 1.689325 20 1 0 -0.403338 0.876900 1.604008 21 1 0 -0.530105 -0.677134 2.395917 22 1 0 -0.843427 -0.909422 -0.064516 23 1 0 0.759726 -0.210305 -0.354308 24 1 0 0.621076 -1.772822 0.433304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525704 0.000000 3 C 2.537756 1.529379 0.000000 4 N 3.799563 2.489317 1.369870 0.000000 5 C 4.958593 3.833905 2.426091 1.469090 0.000000 6 C 5.518711 4.584534 3.198949 2.520185 1.528984 7 H 6.478096 5.591370 4.141174 3.447009 2.160221 8 H 5.860773 4.827477 3.650234 2.819380 2.183517 9 H 4.996409 4.328700 2.986109 2.792047 2.163313 10 H 4.969330 4.047200 2.570991 2.080035 1.090951 11 H 5.806617 4.540091 3.284625 2.072514 1.092473 12 C 4.435679 2.924748 2.505936 1.461151 2.512329 13 C 5.220788 3.803169 3.500346 2.516307 3.263497 14 H 5.905545 4.471232 4.403789 3.443772 4.214731 15 H 4.760138 3.511277 3.416074 2.796465 3.692303 16 H 5.954216 4.580961 3.960471 2.816426 3.050794 17 H 5.297957 3.796661 3.254314 2.076126 2.645197 18 H 3.958685 2.451246 2.616902 2.086490 3.391435 19 O 2.763576 2.399885 1.224952 2.259072 2.687714 20 H 2.159864 1.095590 2.147569 2.799511 4.165829 21 H 2.163224 1.094098 2.157236 2.724013 4.129553 22 H 1.092378 2.161072 3.481558 4.629971 5.898720 23 H 1.089651 2.170211 2.789365 4.112217 5.099328 24 H 1.090541 2.171567 2.805912 4.070057 5.080809 6 7 8 9 10 6 C 0.000000 7 H 1.093252 0.000000 8 H 1.091765 1.767758 0.000000 9 H 1.089748 1.767648 1.773129 0.000000 10 H 2.150017 2.471931 3.071050 2.489666 0.000000 11 H 2.165882 2.498475 2.527701 3.068198 1.765262 12 C 3.494763 4.383803 3.398289 3.974635 3.290656 13 C 3.656846 4.550588 3.096549 4.171780 4.268876 14 H 4.690549 5.521018 4.081337 5.256977 5.193054 15 H 3.819670 4.813959 3.208122 4.072665 4.660497 16 H 3.145298 3.886681 2.405995 3.836822 4.133143 17 H 3.825527 4.516169 3.797000 4.504796 3.326456 18 H 4.428195 5.362298 4.375497 4.748738 3.992124 19 O 3.190353 3.963062 3.899095 2.685180 2.436864 20 H 5.188296 6.143834 5.451447 5.098149 4.314467 21 H 4.693703 5.766083 4.685662 4.492829 4.593080 22 H 6.492132 7.485329 6.740649 6.004962 5.967909 23 H 5.766012 6.621079 6.284652 5.224674 4.873869 24 H 5.335804 6.283490 5.641876 4.646169 5.134634 11 12 13 14 15 11 H 0.000000 12 C 2.518765 0.000000 13 C 3.205241 1.530562 0.000000 14 H 3.976083 2.164627 1.093168 0.000000 15 H 3.913471 2.176632 1.092115 1.770890 0.000000 16 H 2.848246 2.181481 1.091295 1.764958 1.766375 17 H 2.220694 1.094854 2.158328 2.490867 3.073092 18 H 3.492709 1.087665 2.154925 2.468854 2.528823 19 O 3.707595 3.616285 4.544919 5.519025 4.414049 20 H 4.680963 2.911719 4.024959 4.505104 3.959299 21 H 4.750547 2.770095 3.233758 3.813578 2.734170 22 H 6.674857 5.011122 5.713429 6.247524 5.197600 23 H 5.962778 4.922462 5.911631 6.632439 5.582867 24 H 6.028279 4.846018 5.407982 6.186140 4.794210 16 17 18 19 20 16 H 0.000000 17 H 2.513212 0.000000 18 H 3.070402 1.744517 0.000000 19 O 4.825083 4.246884 3.825286 0.000000 20 H 4.888104 3.568519 2.161825 3.068086 0.000000 21 H 4.107143 3.783882 2.266101 3.146726 1.748774 22 H 6.560524 5.876368 4.345253 3.843336 2.483667 23 H 6.580737 5.645163 4.490712 2.678123 2.523834 24 H 6.028827 5.790911 4.545615 2.779624 3.072621 21 22 23 24 21 H 0.000000 22 H 2.491157 0.000000 23 H 3.073326 1.772807 0.000000 24 H 2.525391 1.771455 1.755283 0.000000 Stoichiometry C7H15NO Framework group C1[X(C7H15NO)] Deg. of freedom 66 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 3.201060 0.075566 -0.371128 2 6 0 1.860869 0.677975 0.039681 3 6 0 0.769701 -0.382535 0.193534 4 7 0 -0.511781 0.036981 0.435099 5 6 0 -1.542018 -0.997569 0.598016 6 6 0 -2.046354 -1.598668 -0.714279 7 1 0 -2.798436 -2.364408 -0.506394 8 1 0 -2.502753 -0.843045 -1.356685 9 1 0 -1.224792 -2.067975 -1.254960 10 1 0 -1.121678 -1.791399 1.217146 11 1 0 -2.368560 -0.543649 1.149632 12 6 0 -0.908693 1.433623 0.598851 13 6 0 -1.632960 2.033207 -0.608855 14 1 0 -1.883251 3.079455 -0.414600 15 1 0 -1.007041 1.991304 -1.502826 16 1 0 -2.562069 1.502172 -0.822594 17 1 0 -1.555305 1.496169 1.480149 18 1 0 -0.027108 2.027976 0.828126 19 8 0 1.036526 -1.574899 0.106476 20 1 0 1.967990 1.211474 0.990586 21 1 0 1.542298 1.426547 -0.691895 22 1 0 3.956610 0.860013 -0.455258 23 1 0 3.540422 -0.658838 0.358820 24 1 0 3.124296 -0.435054 -1.331676 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0613241 1.1636981 0.8437024 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 351 symmetry adapted cartesian basis functions of A symmetry. There are 333 symmetry adapted basis functions of A symmetry. 333 basis functions, 498 primitive gaussians, 351 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 487.7208428413 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 333 RedAO= T EigKep= 1.87D-05 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199662/Gau-1694600.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.001059 -0.001321 -0.000125 Ang= -0.19 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -405.902279360 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0045 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 -0.000003070 0.000001324 -0.000009208 2 6 -0.000021531 -0.000030162 0.000027578 3 6 0.000021437 0.000015101 -0.000079088 4 7 0.000025012 -0.000024644 0.000115721 5 6 0.000008034 0.000044491 -0.000043533 6 6 0.000008198 -0.000020866 -0.000035240 7 1 -0.000006382 0.000017256 -0.000006794 8 1 0.000012956 -0.000021600 -0.000025835 9 1 0.000003387 -0.000000117 -0.000004553 10 1 0.000010175 -0.000019306 0.000012494 11 1 -0.000009304 0.000006044 -0.000030937 12 6 0.000039094 0.000016932 -0.000055432 13 6 -0.000016929 -0.000012983 0.000044628 14 1 0.000011913 -0.000001517 -0.000025880 15 1 0.000006483 0.000011267 0.000016061 16 1 -0.000052759 0.000020547 -0.000003370 17 1 -0.000016862 -0.000021255 0.000017053 18 1 -0.000027927 -0.000000442 0.000009943 19 8 0.000020295 0.000004433 0.000092554 20 1 0.000006060 0.000014449 0.000018483 21 1 -0.000014343 0.000009700 -0.000042401 22 1 -0.000001475 -0.000003307 0.000004770 23 1 -0.000005381 -0.000001429 0.000001030 24 1 0.000002918 -0.000003917 0.000001956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115721 RMS 0.000028477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000188507 RMS 0.000038162 Search for a local minimum. Step number 29 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 29 DE= -6.72D-06 DEPred=-5.98D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 6.20D-02 DXNew= 2.7955D+00 1.8594D-01 Trust test= 1.12D+00 RLast= 6.20D-02 DXMaxT set to 1.66D+00 ITU= 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 1 1 0 -1 0 1 1 1 0 Eigenvalues --- 0.00150 0.00207 0.00343 0.00404 0.00452 Eigenvalues --- 0.00542 0.00812 0.02051 0.03837 0.03879 Eigenvalues --- 0.04629 0.04908 0.05368 0.05388 0.05407 Eigenvalues --- 0.05532 0.05571 0.05593 0.05610 0.05632 Eigenvalues --- 0.05792 0.09349 0.09652 0.09757 0.12329 Eigenvalues --- 0.13140 0.13262 0.15588 0.15695 0.15755 Eigenvalues --- 0.15958 0.15991 0.16031 0.16045 0.16089 Eigenvalues --- 0.16151 0.21997 0.22043 0.22458 0.24577 Eigenvalues --- 0.25433 0.28964 0.29498 0.29726 0.29889 Eigenvalues --- 0.30209 0.31553 0.32165 0.33454 0.33648 Eigenvalues --- 0.33900 0.34055 0.34168 0.34389 0.34451 Eigenvalues --- 0.34474 0.34512 0.34528 0.34710 0.34808 Eigenvalues --- 0.34867 0.35432 0.36829 0.45139 0.52435 Eigenvalues --- 0.93518 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.65682579D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68105 0.54993 -0.09902 -0.14263 -0.16858 RFO-DIIS coefs: 0.45188 -0.38675 0.11412 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00161366 RMS(Int)= 0.00000710 Iteration 2 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000704 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88316 0.00000 -0.00001 0.00000 -0.00000 2.88316 R2 2.06430 -0.00000 0.00000 -0.00001 -0.00000 2.06429 R3 2.05914 -0.00000 0.00005 -0.00004 0.00000 2.05915 R4 2.06082 0.00000 -0.00006 0.00005 -0.00000 2.06082 R5 2.89011 0.00003 0.00010 -0.00008 0.00003 2.89013 R6 2.07036 0.00001 -0.00012 0.00010 -0.00002 2.07035 R7 2.06755 -0.00002 0.00006 -0.00008 -0.00002 2.06753 R8 2.58868 -0.00002 -0.00018 0.00024 0.00005 2.58873 R9 2.31482 -0.00003 0.00001 -0.00001 -0.00000 2.31482 R10 2.77618 -0.00003 -0.00001 -0.00006 -0.00008 2.77610 R11 2.76118 0.00005 0.00029 -0.00023 0.00006 2.76124 R12 2.88936 0.00001 -0.00021 0.00015 -0.00006 2.88930 R13 2.06160 -0.00001 0.00008 -0.00008 -0.00000 2.06160 R14 2.06447 -0.00002 0.00003 -0.00009 -0.00007 2.06441 R15 2.06595 -0.00000 0.00005 -0.00005 -0.00000 2.06594 R16 2.06314 -0.00002 -0.00001 0.00004 0.00003 2.06317 R17 2.05933 0.00000 -0.00000 -0.00004 -0.00004 2.05928 R18 2.89234 0.00002 -0.00021 0.00017 -0.00005 2.89229 R19 2.06897 -0.00002 0.00007 -0.00015 -0.00008 2.06889 R20 2.05539 0.00002 0.00001 0.00003 0.00004 2.05543 R21 2.06579 -0.00002 -0.00007 0.00002 -0.00005 2.06574 R22 2.06380 -0.00002 0.00003 -0.00010 -0.00006 2.06374 R23 2.06225 -0.00004 -0.00008 0.00004 -0.00004 2.06221 A1 1.92277 -0.00000 0.00003 -0.00007 -0.00005 1.92273 A2 1.93833 0.00000 -0.00002 0.00005 0.00003 1.93836 A3 1.93928 -0.00000 0.00002 -0.00001 0.00001 1.93929 A4 1.89671 0.00000 -0.00013 0.00010 -0.00003 1.89668 A5 1.89345 0.00000 0.00014 -0.00010 0.00004 1.89349 A6 1.87170 0.00000 -0.00003 0.00002 -0.00001 1.87170 A7 1.96061 0.00001 0.00005 -0.00003 0.00002 1.96063 A8 1.91780 0.00002 -0.00004 0.00010 0.00006 1.91786 A9 1.92397 -0.00003 0.00004 -0.00008 -0.00005 1.92392 A10 1.89664 -0.00002 0.00058 -0.00067 -0.00009 1.89655 A11 1.91130 0.00003 -0.00046 0.00061 0.00015 1.91145 A12 1.85007 -0.00000 -0.00017 0.00006 -0.00010 1.84996 A13 2.06328 0.00004 0.00015 -0.00012 0.00003 2.06331 A14 2.10879 0.00008 0.00025 -0.00014 0.00010 2.10890 A15 2.11111 -0.00012 -0.00039 0.00026 -0.00013 2.11097 A16 2.04870 -0.00018 -0.00020 -0.00007 -0.00025 2.04845 A17 2.17317 -0.00001 -0.00030 0.00008 -0.00020 2.17297 A18 2.06031 0.00019 0.00035 -0.00001 0.00036 2.06067 A19 1.99653 -0.00001 -0.00009 -0.00004 -0.00013 1.99640 A20 1.88090 0.00003 0.00001 0.00020 0.00021 1.88111 A21 1.86917 -0.00002 0.00009 -0.00024 -0.00014 1.86903 A22 1.90510 -0.00006 0.00018 -0.00027 -0.00010 1.90500 A23 1.92533 0.00006 -0.00002 0.00026 0.00024 1.92557 A24 1.88314 -0.00000 -0.00018 0.00009 -0.00008 1.88306 A25 1.91673 -0.00003 0.00002 -0.00015 -0.00014 1.91659 A26 1.95068 0.00004 -0.00008 0.00008 0.00000 1.95069 A27 1.92460 -0.00001 0.00001 0.00005 0.00006 1.92466 A28 1.88502 0.00000 0.00000 0.00006 0.00006 1.88508 A29 1.88739 0.00001 -0.00006 0.00010 0.00004 1.88744 A30 1.89788 -0.00002 0.00011 -0.00014 -0.00003 1.89785 A31 1.99825 0.00014 0.00015 0.00011 0.00026 1.99851 A32 1.88099 -0.00001 0.00003 0.00013 0.00015 1.88115 A33 1.90263 -0.00004 -0.00003 0.00005 0.00003 1.90265 A34 1.91060 -0.00006 -0.00016 -0.00005 -0.00022 1.91038 A35 1.91326 -0.00005 0.00013 -0.00032 -0.00019 1.91307 A36 1.85230 0.00002 -0.00013 0.00009 -0.00004 1.85225 A37 1.92097 -0.00003 -0.00024 0.00002 -0.00022 1.92074 A38 1.93870 0.00002 0.00038 -0.00021 0.00017 1.93888 A39 1.94636 0.00002 0.00005 0.00008 0.00013 1.94649 A40 1.88957 0.00000 -0.00003 -0.00004 -0.00007 1.88950 A41 1.88136 -0.00001 -0.00010 0.00004 -0.00006 1.88130 A42 1.88489 -0.00001 -0.00008 0.00012 0.00004 1.88493 D1 -3.12604 0.00001 -0.00061 0.00017 -0.00043 -3.12647 D2 -1.01239 -0.00000 0.00013 -0.00063 -0.00050 -1.01288 D3 1.02038 -0.00001 -0.00007 -0.00054 -0.00061 1.01977 D4 -1.02365 0.00001 -0.00077 0.00029 -0.00048 -1.02413 D5 1.09000 -0.00000 -0.00003 -0.00051 -0.00054 1.08946 D6 3.12277 -0.00001 -0.00024 -0.00042 -0.00066 3.12211 D7 1.05823 0.00001 -0.00081 0.00035 -0.00046 1.05777 D8 -3.11131 -0.00000 -0.00007 -0.00045 -0.00052 -3.11183 D9 -1.07854 -0.00001 -0.00027 -0.00036 -0.00064 -1.07918 D10 -3.03526 0.00000 -0.00021 -0.00033 -0.00054 -3.03580 D11 0.10974 0.00000 -0.00114 0.00037 -0.00076 0.10897 D12 1.12218 -0.00001 -0.00059 0.00003 -0.00057 1.12161 D13 -2.01601 -0.00001 -0.00152 0.00073 -0.00079 -2.01680 D14 -0.89134 -0.00001 -0.00046 -0.00001 -0.00048 -0.89182 D15 2.25366 -0.00001 -0.00139 0.00069 -0.00070 2.25296 D16 -3.12736 0.00003 0.00071 0.00055 0.00128 -3.12607 D17 -0.03484 0.00001 -0.00151 0.00058 -0.00095 -0.03580 D18 0.01083 0.00003 0.00163 -0.00015 0.00151 0.01233 D19 3.10334 0.00001 -0.00058 -0.00012 -0.00073 3.10261 D20 -1.38031 0.00006 0.00002 0.00012 0.00016 -1.38015 D21 0.74159 0.00000 0.00019 -0.00011 0.00010 0.74169 D22 2.76370 0.00000 0.00004 -0.00002 0.00004 2.76374 D23 1.80711 0.00008 0.00219 0.00009 0.00226 1.80937 D24 -2.35418 0.00002 0.00236 -0.00014 0.00221 -2.35197 D25 -0.33207 0.00002 0.00220 -0.00005 0.00214 -0.32992 D26 1.82505 0.00001 -0.00034 0.00004 -0.00031 1.82475 D27 -2.32799 0.00002 -0.00043 0.00013 -0.00030 -2.32829 D28 -0.32484 0.00002 -0.00059 0.00034 -0.00026 -0.32510 D29 -1.36592 -0.00001 -0.00265 0.00007 -0.00258 -1.36850 D30 0.76423 -0.00001 -0.00274 0.00016 -0.00257 0.76166 D31 2.76737 -0.00001 -0.00290 0.00037 -0.00253 2.76484 D32 3.13031 -0.00001 0.00151 -0.00001 0.00150 3.13181 D33 -1.06117 -0.00000 0.00147 0.00002 0.00149 -1.05968 D34 1.05210 0.00000 0.00157 -0.00007 0.00150 1.05360 D35 1.02176 0.00000 0.00143 -0.00004 0.00138 1.02314 D36 3.11347 0.00001 0.00139 -0.00002 0.00137 3.11484 D37 -1.05645 0.00001 0.00149 -0.00011 0.00138 -1.05507 D38 -1.04452 0.00000 0.00155 -0.00015 0.00140 -1.04311 D39 1.04719 0.00001 0.00151 -0.00012 0.00139 1.04859 D40 -3.12272 0.00001 0.00161 -0.00021 0.00140 -3.12132 D41 -3.12791 0.00002 0.00100 0.00073 0.00173 -3.12618 D42 -1.03541 0.00001 0.00106 0.00056 0.00161 -1.03380 D43 1.06813 0.00003 0.00125 0.00062 0.00187 1.06999 D44 1.04135 -0.00002 0.00098 0.00053 0.00151 1.04287 D45 3.13385 -0.00002 0.00104 0.00036 0.00140 3.13525 D46 -1.04579 -0.00000 0.00123 0.00042 0.00165 -1.04414 D47 -0.98375 0.00002 0.00117 0.00063 0.00180 -0.98195 D48 1.10875 0.00002 0.00122 0.00046 0.00168 1.11043 D49 -3.07090 0.00004 0.00141 0.00052 0.00194 -3.06896 Item Value Threshold Converged? Maximum Force 0.000189 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.006692 0.001800 NO RMS Displacement 0.001614 0.001200 NO Predicted change in Energy=-5.936609D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.160281 -0.787774 0.349119 2 6 0 0.089916 -0.096571 1.707447 3 6 0 1.473530 0.118065 2.322740 4 7 0 1.545629 0.614121 3.597632 5 6 0 2.883988 0.831805 4.162886 6 6 0 3.565695 -0.436228 4.677726 7 1 0 4.555884 -0.191044 5.070929 8 1 0 2.992038 -0.907857 5.478022 9 1 0 3.690636 -1.153557 3.866967 10 1 0 3.504433 1.281589 3.386411 11 1 0 2.776864 1.559672 4.970448 12 6 0 0.388372 0.996149 4.403776 13 6 0 0.027158 -0.000136 5.508077 14 1 0 -0.854063 0.347933 6.053292 15 1 0 -0.195026 -0.984923 5.091576 16 1 0 0.840544 -0.113642 6.226685 17 1 0 0.599266 1.973727 4.849279 18 1 0 -0.467639 1.141073 3.748563 19 8 0 2.489357 -0.143756 1.690243 20 1 0 -0.403170 0.876434 1.605343 21 1 0 -0.530222 -0.678023 2.396195 22 1 0 -0.843633 -0.909273 -0.064016 23 1 0 0.759204 -0.209522 -0.353917 24 1 0 0.621304 -1.772519 0.432867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525703 0.000000 3 C 2.537785 1.529393 0.000000 4 N 3.799650 2.489374 1.369898 0.000000 5 C 4.958472 3.833785 2.425892 1.469049 0.000000 6 C 5.518811 4.584645 3.198493 2.520021 1.528952 7 H 6.478649 5.591673 4.141134 3.446814 2.160092 8 H 5.859942 4.826773 3.648861 2.818579 2.183502 9 H 4.997245 4.329657 2.986171 2.792541 2.163310 10 H 4.968980 4.046872 2.570943 2.080154 1.090950 11 H 5.806349 4.539824 3.284397 2.072349 1.092438 12 C 4.435612 2.924603 2.505855 1.461183 2.512595 13 C 5.220436 3.802371 3.500334 2.516519 3.265447 14 H 5.903924 4.469346 4.403129 3.443783 4.216727 15 H 4.759834 3.510369 3.415716 2.796192 3.693683 16 H 5.955082 4.581184 3.961710 2.817571 3.054309 17 H 5.298116 3.796930 3.254415 2.076234 2.644820 18 H 3.958656 2.451282 2.616802 2.086554 3.391270 19 O 2.763688 2.399967 1.224952 2.259012 2.687270 20 H 2.159899 1.095581 2.147507 2.799257 4.165144 21 H 2.163183 1.094089 2.157354 2.724380 4.130086 22 H 1.092376 2.161037 3.481562 4.630008 5.898578 23 H 1.089653 2.170237 2.789636 4.112371 5.099076 24 H 1.090540 2.171573 2.805747 4.070155 5.080874 6 7 8 9 10 6 C 0.000000 7 H 1.093250 0.000000 8 H 1.091783 1.767811 0.000000 9 H 1.089725 1.767656 1.773106 0.000000 10 H 2.149917 2.472205 3.071003 2.489084 0.000000 11 H 2.166000 2.498002 2.528365 3.068266 1.765179 12 C 3.496017 4.384367 3.399753 3.976725 3.290340 13 C 3.660725 4.553779 3.100867 4.176685 4.270331 14 H 4.694822 5.524767 4.086617 5.262012 5.194271 15 H 3.823005 4.816826 3.211333 4.077558 4.661616 16 H 3.151156 3.891724 2.412509 3.843529 4.136439 17 H 3.825835 4.515549 3.797921 4.505708 3.325512 18 H 4.429335 5.362739 4.377044 4.750853 3.991022 19 O 3.188903 3.962550 3.896641 2.683449 2.437001 20 H 5.187920 6.143452 5.450576 5.098534 4.313434 21 H 4.694719 5.767133 4.685809 4.494991 4.593370 22 H 6.492308 7.485873 6.739923 6.005989 5.967495 23 H 5.765867 6.621485 6.283688 5.224974 4.873371 24 H 5.336098 6.284392 5.641065 4.647252 5.134533 11 12 13 14 15 11 H 0.000000 12 C 2.518644 0.000000 13 C 3.206701 1.530536 0.000000 14 H 3.978001 2.164424 1.093142 0.000000 15 H 3.914303 2.176711 1.092082 1.770799 0.000000 16 H 2.850868 2.181535 1.091273 1.764882 1.766354 17 H 2.219923 1.094809 2.158115 2.490988 3.072982 18 H 3.492138 1.087687 2.154779 2.467827 2.529399 19 O 3.707299 3.616183 4.545208 5.518733 4.413904 20 H 4.680103 2.910687 4.023045 4.501874 3.957499 21 H 4.750882 2.770749 3.233267 3.812063 2.733428 22 H 6.674542 5.010952 5.712533 6.245169 5.196782 23 H 5.962370 4.922073 5.911236 6.630665 5.582580 24 H 6.028231 4.846431 5.408522 6.185645 4.794817 16 17 18 19 20 16 H 0.000000 17 H 2.512484 0.000000 18 H 3.070300 1.744470 0.000000 19 O 4.826883 4.246844 3.825087 0.000000 20 H 4.887114 3.568200 2.160459 3.068339 0.000000 21 H 4.107333 3.784857 2.267582 3.146692 1.748692 22 H 6.560671 5.876573 4.345233 3.843470 2.483851 23 H 6.581803 5.644945 4.489944 2.678870 2.523710 24 H 6.030610 5.791333 4.546279 2.779116 3.072653 21 22 23 24 21 H 0.000000 22 H 2.490851 0.000000 23 H 3.073309 1.772790 0.000000 24 H 2.525587 1.771476 1.755279 0.000000 Stoichiometry C7H15NO Framework group C1[X(C7H15NO)] Deg. of freedom 66 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 3.201078 0.074720 -0.369965 2 6 0 1.860688 0.677549 0.039573 3 6 0 0.769151 -0.382671 0.192951 4 7 0 -0.512351 0.037167 0.434006 5 6 0 -1.542331 -0.997403 0.598056 6 6 0 -2.046216 -1.600115 -0.713635 7 1 0 -2.799245 -2.364705 -0.504961 8 1 0 -2.501324 -0.845063 -1.357655 9 1 0 -1.224760 -2.071162 -1.252917 10 1 0 -1.122062 -1.790508 1.218161 11 1 0 -2.368901 -0.542918 1.149097 12 6 0 -0.908521 1.433938 0.598734 13 6 0 -1.631229 2.035504 -0.608888 14 1 0 -1.879242 3.082164 -0.414075 15 1 0 -1.005306 1.992812 -1.502780 16 1 0 -2.561484 1.506702 -0.823064 17 1 0 -1.555942 1.496212 1.479402 18 1 0 -0.026765 2.027535 0.829411 19 8 0 1.035517 -1.575128 0.105758 20 1 0 1.967091 1.211320 0.990395 21 1 0 1.542978 1.426043 -0.692444 22 1 0 3.956714 0.859071 -0.454194 23 1 0 3.539977 -0.659153 0.360735 24 1 0 3.124868 -0.436621 -1.330173 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0598101 1.1641670 0.8435651 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 351 symmetry adapted cartesian basis functions of A symmetry. There are 333 symmetry adapted basis functions of A symmetry. 333 basis functions, 498 primitive gaussians, 351 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 487.7088859126 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 333 RedAO= T EigKep= 1.87D-05 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199662/Gau-1694600.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000037 0.000079 0.000151 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -405.902280001 A.U. after 7 cycles NFock= 7 Conv=0.46D-08 -V/T= 2.0045 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 -0.000003537 0.000004217 -0.000008833 2 6 -0.000004163 -0.000021274 0.000016804 3 6 0.000016466 -0.000023062 -0.000041862 4 7 -0.000020122 0.000021783 0.000035548 5 6 -0.000006675 0.000015179 -0.000008227 6 6 0.000016681 -0.000003407 0.000005360 7 1 -0.000000107 0.000004059 -0.000000597 8 1 0.000008227 -0.000008215 -0.000018888 9 1 -0.000004374 -0.000000896 -0.000013577 10 1 0.000004657 -0.000013736 -0.000004509 11 1 0.000004740 -0.000001483 0.000004071 12 6 0.000025129 0.000000333 -0.000062812 13 6 -0.000006504 -0.000015617 0.000048338 14 1 0.000000036 0.000001469 -0.000005404 15 1 0.000003848 -0.000000495 -0.000002065 16 1 -0.000015577 0.000008947 -0.000000891 17 1 0.000000421 0.000004678 0.000005766 18 1 -0.000012431 -0.000003249 0.000005267 19 8 -0.000000929 0.000017498 0.000059626 20 1 0.000000792 0.000016130 0.000002715 21 1 -0.000002128 0.000006035 -0.000022457 22 1 -0.000001424 -0.000005190 0.000001129 23 1 -0.000003160 -0.000001152 0.000001627 24 1 0.000000135 -0.000002551 0.000003872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062812 RMS 0.000016570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000094924 RMS 0.000018536 Search for a local minimum. Step number 30 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 DE= -6.42D-07 DEPred=-5.94D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 9.49D-03 DXMaxT set to 1.66D+00 ITU= 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 1 1 0 -1 0 1 1 1 0 Eigenvalues --- 0.00156 0.00237 0.00308 0.00383 0.00447 Eigenvalues --- 0.00550 0.00807 0.01879 0.03782 0.03908 Eigenvalues --- 0.04639 0.04930 0.05327 0.05388 0.05395 Eigenvalues --- 0.05541 0.05575 0.05594 0.05622 0.05640 Eigenvalues --- 0.05790 0.09348 0.09677 0.09710 0.12241 Eigenvalues --- 0.13163 0.13208 0.15553 0.15626 0.15763 Eigenvalues --- 0.15961 0.15991 0.16031 0.16042 0.16093 Eigenvalues --- 0.16235 0.22005 0.22070 0.22666 0.24268 Eigenvalues --- 0.25307 0.29229 0.29281 0.29571 0.29873 Eigenvalues --- 0.30050 0.31651 0.32219 0.33445 0.33705 Eigenvalues --- 0.33930 0.34115 0.34192 0.34390 0.34439 Eigenvalues --- 0.34480 0.34527 0.34535 0.34699 0.34810 Eigenvalues --- 0.34871 0.35113 0.36800 0.45451 0.52491 Eigenvalues --- 0.93485 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-7.26597399D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.55647 -0.48770 -0.09820 0.09966 -0.05828 RFO-DIIS coefs: -0.02644 0.06465 -0.05017 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00429978 RMS(Int)= 0.00000758 Iteration 2 RMS(Cart)= 0.00000952 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88316 0.00000 0.00000 -0.00000 0.00000 2.88316 R2 2.06429 0.00000 0.00001 -0.00001 0.00000 2.06429 R3 2.05915 -0.00000 -0.00001 0.00001 -0.00000 2.05914 R4 2.06082 0.00000 -0.00001 0.00001 0.00000 2.06083 R5 2.89013 0.00001 0.00011 -0.00011 0.00000 2.89014 R6 2.07035 0.00001 -0.00001 0.00004 0.00003 2.07038 R7 2.06753 -0.00002 0.00004 -0.00005 -0.00001 2.06752 R8 2.58873 -0.00001 -0.00014 0.00011 -0.00004 2.58869 R9 2.31482 -0.00004 0.00001 -0.00002 -0.00000 2.31482 R10 2.77610 0.00001 -0.00000 0.00009 0.00009 2.77619 R11 2.76124 -0.00000 -0.00005 -0.00010 -0.00015 2.76108 R12 2.88930 0.00001 0.00002 -0.00001 0.00001 2.88931 R13 2.06160 0.00000 0.00008 -0.00000 0.00007 2.06167 R14 2.06441 0.00000 -0.00005 0.00002 -0.00003 2.06438 R15 2.06594 0.00000 -0.00000 0.00000 -0.00000 2.06594 R16 2.06317 -0.00001 -0.00002 0.00000 -0.00002 2.06315 R17 2.05928 0.00001 -0.00003 0.00000 -0.00003 2.05925 R18 2.89229 0.00004 -0.00007 0.00014 0.00007 2.89237 R19 2.06889 0.00001 0.00007 0.00003 0.00010 2.06899 R20 2.05543 0.00001 -0.00012 0.00005 -0.00007 2.05536 R21 2.06574 -0.00000 -0.00003 0.00002 -0.00001 2.06573 R22 2.06374 0.00000 0.00004 -0.00002 0.00001 2.06375 R23 2.06221 -0.00001 -0.00002 0.00002 -0.00000 2.06221 A1 1.92273 0.00000 -0.00002 0.00002 -0.00001 1.92272 A2 1.93836 0.00000 0.00000 0.00003 0.00003 1.93839 A3 1.93929 -0.00001 0.00002 -0.00006 -0.00004 1.93926 A4 1.89668 0.00000 -0.00001 0.00001 0.00001 1.89669 A5 1.89349 -0.00000 0.00002 -0.00003 -0.00001 1.89348 A6 1.87170 0.00000 -0.00001 0.00003 0.00001 1.87171 A7 1.96063 0.00001 0.00006 -0.00007 -0.00001 1.96062 A8 1.91786 0.00000 -0.00001 0.00003 0.00001 1.91787 A9 1.92392 -0.00002 -0.00007 0.00001 -0.00006 1.92386 A10 1.89655 -0.00001 -0.00001 -0.00003 -0.00005 1.89650 A11 1.91145 0.00001 0.00006 0.00001 0.00007 1.91152 A12 1.84996 0.00000 -0.00003 0.00006 0.00003 1.85000 A13 2.06331 0.00003 0.00023 -0.00008 0.00016 2.06347 A14 2.10890 0.00004 0.00019 -0.00012 0.00007 2.10896 A15 2.11097 -0.00008 -0.00042 0.00019 -0.00022 2.11075 A16 2.04845 -0.00009 -0.00023 0.00002 -0.00021 2.04824 A17 2.17297 0.00002 0.00025 -0.00001 0.00024 2.17321 A18 2.06067 0.00008 -0.00008 -0.00001 -0.00008 2.06059 A19 1.99640 -0.00000 -0.00031 0.00025 -0.00006 1.99634 A20 1.88111 0.00001 0.00028 -0.00006 0.00022 1.88133 A21 1.86903 0.00000 -0.00001 -0.00004 -0.00005 1.86898 A22 1.90500 -0.00003 -0.00017 0.00001 -0.00016 1.90484 A23 1.92557 0.00002 0.00026 -0.00021 0.00005 1.92562 A24 1.88306 0.00001 -0.00004 0.00005 0.00001 1.88307 A25 1.91659 -0.00000 -0.00001 0.00001 0.00000 1.91659 A26 1.95069 0.00002 -0.00001 -0.00003 -0.00005 1.95064 A27 1.92466 -0.00002 -0.00011 -0.00007 -0.00018 1.92448 A28 1.88508 -0.00000 0.00012 0.00001 0.00013 1.88521 A29 1.88744 0.00001 0.00009 0.00003 0.00013 1.88756 A30 1.89785 -0.00000 -0.00008 0.00005 -0.00002 1.89783 A31 1.99851 0.00005 -0.00026 0.00015 -0.00012 1.99839 A32 1.88115 -0.00001 0.00045 -0.00023 0.00021 1.88136 A33 1.90265 -0.00001 -0.00005 0.00002 -0.00003 1.90262 A34 1.91038 -0.00002 -0.00007 0.00001 -0.00006 1.91033 A35 1.91307 -0.00002 -0.00009 0.00004 -0.00005 1.91301 A36 1.85225 0.00001 0.00006 0.00001 0.00007 1.85232 A37 1.92074 -0.00001 -0.00012 0.00007 -0.00005 1.92069 A38 1.93888 -0.00000 -0.00001 -0.00010 -0.00011 1.93877 A39 1.94649 0.00001 0.00009 -0.00004 0.00005 1.94654 A40 1.88950 0.00000 0.00007 0.00002 0.00009 1.88960 A41 1.88130 -0.00000 -0.00011 0.00004 -0.00007 1.88123 A42 1.88493 0.00000 0.00007 0.00002 0.00009 1.88501 D1 -3.12647 0.00000 -0.00027 -0.00016 -0.00044 -3.12690 D2 -1.01288 -0.00000 -0.00026 -0.00023 -0.00049 -1.01338 D3 1.01977 -0.00001 -0.00035 -0.00013 -0.00048 1.01929 D4 -1.02413 0.00000 -0.00030 -0.00011 -0.00041 -1.02454 D5 1.08946 -0.00000 -0.00028 -0.00018 -0.00047 1.08899 D6 3.12211 -0.00001 -0.00037 -0.00008 -0.00045 3.12166 D7 1.05777 0.00001 -0.00030 -0.00010 -0.00040 1.05737 D8 -3.11183 -0.00000 -0.00028 -0.00017 -0.00045 -3.11229 D9 -1.07918 -0.00000 -0.00037 -0.00007 -0.00044 -1.07962 D10 -3.03580 0.00000 0.00076 -0.00012 0.00064 -3.03516 D11 0.10897 0.00001 0.00013 0.00046 0.00060 0.10957 D12 1.12161 -0.00000 0.00075 -0.00008 0.00066 1.12227 D13 -2.01680 0.00000 0.00012 0.00050 0.00062 -2.01618 D14 -0.89182 -0.00000 0.00076 -0.00015 0.00061 -0.89120 D15 2.25296 -0.00000 0.00013 0.00044 0.00057 2.25353 D16 -3.12607 0.00001 -0.00069 0.00041 -0.00028 -3.12635 D17 -0.03580 0.00001 -0.00203 0.00048 -0.00155 -0.03735 D18 0.01233 0.00001 -0.00006 -0.00018 -0.00024 0.01210 D19 3.10261 0.00001 -0.00140 -0.00011 -0.00151 3.10109 D20 -1.38015 0.00004 0.00409 -0.00005 0.00405 -1.37610 D21 0.74169 0.00000 0.00388 0.00008 0.00396 0.74565 D22 2.76374 0.00001 0.00397 0.00009 0.00406 2.76780 D23 1.80937 0.00004 0.00535 -0.00012 0.00523 1.81460 D24 -2.35197 0.00001 0.00513 0.00001 0.00514 -2.34683 D25 -0.32992 0.00002 0.00522 0.00002 0.00524 -0.32468 D26 1.82475 0.00001 0.00554 0.00014 0.00567 1.83042 D27 -2.32829 0.00001 0.00561 0.00007 0.00568 -2.32261 D28 -0.32510 0.00001 0.00588 -0.00003 0.00585 -0.31925 D29 -1.36850 0.00001 0.00417 0.00021 0.00439 -1.36411 D30 0.76166 0.00000 0.00424 0.00015 0.00439 0.76605 D31 2.76484 0.00000 0.00452 0.00005 0.00456 2.76940 D32 3.13181 -0.00001 0.00165 -0.00002 0.00163 3.13344 D33 -1.05968 -0.00000 0.00179 -0.00002 0.00177 -1.05791 D34 1.05360 -0.00001 0.00161 -0.00002 0.00158 1.05518 D35 1.02314 0.00000 0.00162 -0.00011 0.00151 1.02465 D36 3.11484 0.00001 0.00176 -0.00012 0.00164 3.11648 D37 -1.05507 0.00001 0.00158 -0.00012 0.00146 -1.05361 D38 -1.04311 0.00000 0.00162 -0.00005 0.00156 -1.04155 D39 1.04859 0.00001 0.00175 -0.00006 0.00170 1.05028 D40 -3.12132 0.00001 0.00157 -0.00006 0.00151 -3.11981 D41 -3.12618 0.00000 0.00044 0.00008 0.00052 -3.12566 D42 -1.03380 0.00000 0.00045 0.00009 0.00054 -1.03326 D43 1.06999 0.00001 0.00059 0.00002 0.00061 1.07060 D44 1.04287 -0.00000 0.00010 0.00028 0.00037 1.04324 D45 3.13525 -0.00000 0.00011 0.00029 0.00039 3.13564 D46 -1.04414 0.00000 0.00025 0.00021 0.00046 -1.04368 D47 -0.98195 0.00001 0.00012 0.00024 0.00036 -0.98159 D48 1.11043 0.00001 0.00013 0.00025 0.00037 1.11080 D49 -3.06896 0.00001 0.00027 0.00017 0.00044 -3.06852 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.015993 0.001800 NO RMS Displacement 0.004300 0.001200 NO Predicted change in Energy=-3.160400D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.161963 -0.787952 0.348282 2 6 0 0.090223 -0.096800 1.706566 3 6 0 1.473232 0.117969 2.323177 4 7 0 1.544271 0.613257 3.598406 5 6 0 2.882334 0.830575 4.164630 6 6 0 3.565907 -0.438660 4.674017 7 1 0 4.555056 -0.193464 5.069819 8 1 0 2.992013 -0.915509 5.471030 9 1 0 3.693284 -1.151521 3.859726 10 1 0 3.502329 1.284576 3.390198 11 1 0 2.774030 1.554791 4.975291 12 6 0 0.386701 0.996238 4.403499 13 6 0 0.027993 0.003503 5.511861 14 1 0 -0.853963 0.351710 6.055786 15 1 0 -0.191892 -0.983434 5.099228 16 1 0 0.841690 -0.105179 6.230863 17 1 0 0.595725 1.976015 4.845168 18 1 0 -0.469863 1.136755 3.748112 19 8 0 2.489739 -0.143108 1.691470 20 1 0 -0.402831 0.876195 1.604025 21 1 0 -0.530548 -0.678361 2.394641 22 1 0 -0.841580 -0.909947 -0.065609 23 1 0 0.761144 -0.209427 -0.354308 24 1 0 0.623389 -1.772478 0.432414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525704 0.000000 3 C 2.537780 1.529394 0.000000 4 N 3.799666 2.489476 1.369878 0.000000 5 C 4.958282 3.833795 2.425763 1.469098 0.000000 6 C 5.515508 4.582904 3.196181 2.520016 1.528955 7 H 6.476542 5.590666 4.139888 3.446837 2.160098 8 H 5.853888 4.823055 3.644689 2.817766 2.183466 9 H 4.993260 4.327884 2.983491 2.793024 2.163171 10 H 4.970580 4.047874 2.572303 2.080388 1.090989 11 H 5.806940 4.540389 3.284851 2.072343 1.092423 12 C 4.436060 2.925077 2.505923 1.461102 2.512506 13 C 5.225600 3.807125 3.502788 2.516388 3.262873 14 H 5.908176 4.473071 4.404866 3.443639 4.214937 15 H 4.768115 3.517935 3.419385 2.795738 3.689847 16 H 5.960953 4.586287 3.964675 2.817730 3.051095 17 H 5.296192 3.795118 3.253121 2.076359 2.646459 18 H 3.957594 2.450156 2.616101 2.086432 3.391822 19 O 2.763786 2.400010 1.224949 2.258850 2.686766 20 H 2.159923 1.095599 2.147486 2.799624 4.165463 21 H 2.163138 1.094083 2.157402 2.724371 4.130074 22 H 1.092377 2.161035 3.481560 4.630058 5.898464 23 H 1.089652 2.170259 2.789835 4.112668 5.099201 24 H 1.090542 2.171549 2.805531 4.069798 5.080173 6 7 8 9 10 6 C 0.000000 7 H 1.093250 0.000000 8 H 1.091773 1.767887 0.000000 9 H 1.089709 1.767724 1.773072 0.000000 10 H 2.149831 2.472643 3.070938 2.488269 0.000000 11 H 2.166029 2.497476 2.528964 3.068165 1.765206 12 C 3.498494 4.385722 3.403242 3.980207 3.288929 13 C 3.662557 4.552856 3.103493 4.183060 4.267741 14 H 4.697788 5.525109 4.091371 5.268760 5.191616 15 H 3.820816 4.812321 3.206260 4.081570 4.659606 16 H 3.155366 3.891646 2.420304 3.853402 4.132771 17 H 3.831700 4.520333 3.807206 4.510814 3.323157 18 H 4.430200 5.363414 4.377765 4.751890 3.991023 19 O 3.184506 3.959964 3.890239 2.677079 2.439119 20 H 5.186962 6.143008 5.448752 5.096859 4.313637 21 H 4.694034 5.766722 4.682825 4.495677 4.594383 22 H 6.489384 7.483960 6.734303 6.002633 5.968926 23 H 5.762230 6.619304 6.277730 5.219489 4.875189 24 H 5.331856 6.281467 5.633155 4.642878 5.136377 11 12 13 14 15 11 H 0.000000 12 C 2.517591 0.000000 13 C 3.199238 1.530576 0.000000 14 H 3.972053 2.164421 1.093137 0.000000 15 H 3.905719 2.176675 1.092090 1.770862 0.000000 16 H 2.840053 2.181603 1.091273 1.764833 1.766414 17 H 2.222470 1.094863 2.158148 2.491096 3.072984 18 H 3.493360 1.087648 2.154746 2.467628 2.529424 19 O 3.707717 3.616073 4.547206 5.520185 4.417025 20 H 4.681706 2.911156 4.027206 4.505195 3.964740 21 H 4.750469 2.771487 3.239440 3.817018 2.742727 22 H 6.675196 5.011501 5.718280 6.250074 5.206058 23 H 5.963958 4.922455 5.915640 6.634211 5.590029 24 H 6.027745 4.846786 5.413815 6.190078 4.802753 16 17 18 19 20 16 H 0.000000 17 H 2.512373 0.000000 18 H 3.070280 1.744525 0.000000 19 O 4.829451 4.245443 3.824536 0.000000 20 H 4.890762 3.565351 2.160902 3.068156 0.000000 21 H 4.114386 3.784083 2.264997 3.146916 1.748722 22 H 6.567085 5.874552 4.344150 3.843573 2.484046 23 H 6.586488 5.642524 4.489704 2.679113 2.523585 24 H 6.037346 5.790023 4.544524 2.779088 3.072665 21 22 23 24 21 H 0.000000 22 H 2.490623 0.000000 23 H 3.073286 1.772794 0.000000 24 H 2.525668 1.771474 1.755288 0.000000 Stoichiometry C7H15NO Framework group C1[X(C7H15NO)] Deg. of freedom 66 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 3.201277 0.077336 -0.370117 2 6 0 1.860477 0.679810 0.038606 3 6 0 0.769635 -0.380936 0.193295 4 7 0 -0.512335 0.038174 0.433011 5 6 0 -1.541367 -0.997271 0.597929 6 6 0 -2.039798 -1.606236 -0.712961 7 1 0 -2.793613 -2.369913 -0.503777 8 1 0 -2.492184 -0.854236 -1.362431 9 1 0 -1.215969 -2.079641 -1.246495 10 1 0 -1.122210 -1.787301 1.222762 11 1 0 -2.370463 -0.541651 1.144187 12 6 0 -0.909822 1.434567 0.597051 13 6 0 -1.638787 2.032802 -0.608514 14 1 0 -1.887048 3.079586 -0.414710 15 1 0 -1.016865 1.988856 -1.505143 16 1 0 -2.569479 1.502605 -0.817270 17 1 0 -1.553466 1.497660 1.480492 18 1 0 -0.027920 2.029851 0.822579 19 8 0 1.036822 -1.573363 0.108262 20 1 0 1.966473 1.214825 0.988796 21 1 0 1.542379 1.427180 -0.694379 22 1 0 3.956293 0.862132 -0.455748 23 1 0 3.540854 -0.655089 0.361719 24 1 0 3.125298 -0.435614 -1.329488 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0594286 1.1642485 0.8433774 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 351 symmetry adapted cartesian basis functions of A symmetry. There are 333 symmetry adapted basis functions of A symmetry. 333 basis functions, 498 primitive gaussians, 351 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 487.7064477296 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 333 RedAO= T EigKep= 1.88D-05 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199662/Gau-1694600.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000576 -0.000006 -0.000800 Ang= 0.11 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -405.902280490 A.U. after 7 cycles NFock= 7 Conv=0.84D-08 -V/T= 2.0045 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 -0.000001108 0.000002750 -0.000008884 2 6 -0.000005703 -0.000011859 0.000010580 3 6 0.000009106 0.000003215 -0.000021856 4 7 0.000007428 -0.000029812 0.000011275 5 6 -0.000001385 0.000008842 -0.000006589 6 6 -0.000001805 -0.000000897 -0.000003103 7 1 -0.000002368 0.000003976 -0.000000783 8 1 -0.000006464 0.000000218 0.000003818 9 1 0.000000233 -0.000001724 0.000000348 10 1 0.000001363 0.000001267 -0.000001592 11 1 0.000000595 0.000001901 0.000000942 12 6 0.000014529 0.000012498 -0.000011588 13 6 -0.000002285 -0.000007655 0.000007087 14 1 0.000002825 0.000001352 -0.000003911 15 1 0.000000072 0.000002761 0.000003809 16 1 0.000005748 0.000000494 -0.000000561 17 1 -0.000004647 0.000003720 0.000007176 18 1 -0.000009078 -0.000001370 0.000005034 19 8 -0.000005478 0.000009581 0.000018352 20 1 0.000001880 0.000005070 0.000001507 21 1 -0.000000317 0.000001855 -0.000015273 22 1 -0.000000505 -0.000002698 0.000000086 23 1 -0.000001611 -0.000001323 0.000002185 24 1 -0.000001023 -0.000002164 0.000001939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029812 RMS 0.000007351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033014 RMS 0.000007192 Search for a local minimum. Step number 31 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 DE= -4.89D-07 DEPred=-3.16D-07 R= 1.55D+00 Trust test= 1.55D+00 RLast= 1.79D-02 DXMaxT set to 1.66D+00 ITU= 0 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 0 1 1 0 -1 0 1 1 1 0 Eigenvalues --- 0.00120 0.00196 0.00297 0.00378 0.00443 Eigenvalues --- 0.00589 0.00795 0.01823 0.03694 0.03893 Eigenvalues --- 0.04658 0.04934 0.05331 0.05393 0.05400 Eigenvalues --- 0.05560 0.05576 0.05594 0.05611 0.05634 Eigenvalues --- 0.05804 0.09335 0.09598 0.09712 0.12052 Eigenvalues --- 0.13176 0.13236 0.15570 0.15695 0.15836 Eigenvalues --- 0.15954 0.15991 0.16031 0.16039 0.16092 Eigenvalues --- 0.16233 0.22007 0.22140 0.22638 0.24498 Eigenvalues --- 0.25401 0.29090 0.29463 0.29785 0.29855 Eigenvalues --- 0.30079 0.31596 0.32303 0.33450 0.33714 Eigenvalues --- 0.33903 0.34095 0.34228 0.34404 0.34434 Eigenvalues --- 0.34458 0.34524 0.34529 0.34717 0.34811 Eigenvalues --- 0.34875 0.35283 0.36793 0.46849 0.52620 Eigenvalues --- 0.93542 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.23152619D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.36379 -0.31847 0.06842 -0.12475 0.02495 RFO-DIIS coefs: -0.01393 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00224770 RMS(Int)= 0.00000207 Iteration 2 RMS(Cart)= 0.00000286 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88316 0.00001 -0.00002 0.00004 0.00001 2.88318 R2 2.06429 0.00000 0.00000 -0.00000 0.00000 2.06430 R3 2.05914 -0.00000 0.00001 -0.00001 -0.00000 2.05914 R4 2.06083 0.00000 -0.00001 0.00001 -0.00000 2.06082 R5 2.89014 0.00001 0.00001 0.00003 0.00004 2.89018 R6 2.07038 0.00000 0.00000 0.00000 0.00001 2.07039 R7 2.06752 -0.00001 0.00001 -0.00003 -0.00001 2.06751 R8 2.58869 0.00001 -0.00003 0.00003 0.00001 2.58870 R9 2.31482 -0.00002 0.00000 -0.00002 -0.00001 2.31480 R10 2.77619 -0.00001 0.00002 -0.00006 -0.00004 2.77615 R11 2.76108 0.00000 -0.00005 0.00001 -0.00004 2.76104 R12 2.88931 -0.00000 0.00001 -0.00002 -0.00001 2.88930 R13 2.06167 0.00000 0.00002 -0.00002 -0.00000 2.06167 R14 2.06438 0.00000 0.00002 -0.00001 0.00001 2.06439 R15 2.06594 -0.00000 -0.00000 -0.00000 -0.00001 2.06594 R16 2.06315 0.00001 -0.00001 0.00002 0.00001 2.06316 R17 2.05925 0.00000 -0.00001 0.00001 0.00000 2.05926 R18 2.89237 0.00000 -0.00001 0.00000 -0.00000 2.89237 R19 2.06899 0.00001 0.00007 -0.00001 0.00006 2.06905 R20 2.05536 0.00000 -0.00008 0.00002 -0.00005 2.05530 R21 2.06573 -0.00000 0.00000 -0.00002 -0.00002 2.06571 R22 2.06375 -0.00000 0.00002 -0.00003 -0.00001 2.06374 R23 2.06221 0.00000 -0.00002 0.00002 0.00000 2.06221 A1 1.92272 0.00000 -0.00000 -0.00000 -0.00001 1.92272 A2 1.93839 -0.00000 0.00002 0.00000 0.00002 1.93842 A3 1.93926 -0.00000 0.00001 -0.00003 -0.00002 1.93924 A4 1.89669 0.00000 -0.00004 0.00003 -0.00000 1.89669 A5 1.89348 -0.00000 0.00004 -0.00004 0.00000 1.89349 A6 1.87171 0.00000 -0.00003 0.00004 0.00001 1.87172 A7 1.96062 0.00000 0.00001 0.00000 0.00001 1.96063 A8 1.91787 0.00000 0.00001 -0.00001 0.00000 1.91787 A9 1.92386 -0.00001 -0.00003 -0.00005 -0.00008 1.92379 A10 1.89650 -0.00001 0.00003 -0.00006 -0.00004 1.89647 A11 1.91152 0.00001 -0.00001 0.00010 0.00009 1.91161 A12 1.85000 0.00000 0.00000 0.00001 0.00002 1.85001 A13 2.06347 0.00002 0.00013 -0.00000 0.00013 2.06360 A14 2.10896 0.00000 -0.00003 0.00004 0.00001 2.10897 A15 2.11075 -0.00003 -0.00011 -0.00003 -0.00014 2.11061 A16 2.04824 -0.00001 -0.00008 0.00004 -0.00004 2.04820 A17 2.17321 0.00003 0.00019 0.00008 0.00027 2.17348 A18 2.06059 -0.00002 -0.00012 -0.00016 -0.00029 2.06030 A19 1.99634 -0.00002 0.00005 -0.00020 -0.00015 1.99619 A20 1.88133 0.00001 -0.00004 0.00011 0.00007 1.88140 A21 1.86898 0.00001 0.00003 -0.00001 0.00002 1.86900 A22 1.90484 0.00001 -0.00004 0.00004 0.00000 1.90484 A23 1.92562 0.00000 0.00000 0.00006 0.00006 1.92568 A24 1.88307 -0.00000 0.00001 0.00000 0.00001 1.88308 A25 1.91659 -0.00000 0.00002 -0.00004 -0.00002 1.91657 A26 1.95064 -0.00001 0.00000 -0.00002 -0.00002 1.95062 A27 1.92448 0.00000 -0.00005 0.00004 -0.00001 1.92447 A28 1.88521 0.00000 0.00001 0.00003 0.00004 1.88526 A29 1.88756 0.00000 0.00006 -0.00002 0.00005 1.88761 A30 1.89783 0.00000 -0.00004 0.00000 -0.00004 1.89778 A31 1.99839 -0.00001 -0.00002 -0.00012 -0.00014 1.99825 A32 1.88136 0.00001 0.00013 0.00008 0.00021 1.88157 A33 1.90262 0.00001 -0.00009 0.00016 0.00007 1.90269 A34 1.91033 -0.00001 -0.00007 -0.00003 -0.00009 1.91024 A35 1.91301 0.00000 -0.00002 -0.00007 -0.00010 1.91292 A36 1.85232 -0.00000 0.00007 -0.00001 0.00006 1.85238 A37 1.92069 -0.00000 -0.00008 -0.00000 -0.00008 1.92062 A38 1.93877 0.00001 0.00002 -0.00002 -0.00000 1.93877 A39 1.94654 -0.00001 0.00005 -0.00003 0.00002 1.94655 A40 1.88960 0.00000 0.00003 0.00001 0.00004 1.88964 A41 1.88123 0.00000 -0.00006 0.00003 -0.00002 1.88121 A42 1.88501 0.00000 0.00003 0.00001 0.00004 1.88506 D1 -3.12690 0.00000 -0.00060 0.00032 -0.00027 -3.12718 D2 -1.01338 -0.00000 -0.00055 0.00024 -0.00031 -1.01369 D3 1.01929 -0.00000 -0.00056 0.00022 -0.00034 1.01895 D4 -1.02454 0.00000 -0.00063 0.00037 -0.00027 -1.02480 D5 1.08899 -0.00000 -0.00059 0.00028 -0.00031 1.08868 D6 3.12166 -0.00000 -0.00060 0.00026 -0.00033 3.12132 D7 1.05737 0.00000 -0.00065 0.00039 -0.00026 1.05711 D8 -3.11229 -0.00000 -0.00061 0.00031 -0.00030 -3.11259 D9 -1.07962 -0.00000 -0.00061 0.00029 -0.00032 -1.07994 D10 -3.03516 -0.00000 -0.00049 -0.00009 -0.00058 -3.03574 D11 0.10957 0.00000 -0.00052 -0.00020 -0.00072 0.10885 D12 1.12227 -0.00000 -0.00052 -0.00004 -0.00056 1.12171 D13 -2.01618 0.00000 -0.00055 -0.00015 -0.00070 -2.01687 D14 -0.89120 -0.00001 -0.00053 -0.00007 -0.00061 -0.89181 D15 2.25353 -0.00000 -0.00057 -0.00018 -0.00075 2.25279 D16 -3.12635 0.00001 0.00017 0.00020 0.00037 -3.12598 D17 -0.03735 0.00000 -0.00013 -0.00076 -0.00088 -0.03824 D18 0.01210 0.00000 0.00020 0.00031 0.00051 0.01261 D19 3.10109 -0.00000 -0.00009 -0.00065 -0.00074 3.10035 D20 -1.37610 -0.00001 0.00014 -0.00062 -0.00048 -1.37658 D21 0.74565 -0.00001 0.00009 -0.00062 -0.00052 0.74513 D22 2.76780 -0.00000 0.00009 -0.00056 -0.00047 2.76733 D23 1.81460 -0.00001 0.00041 0.00027 0.00068 1.81527 D24 -2.34683 -0.00000 0.00035 0.00027 0.00063 -2.34620 D25 -0.32468 0.00000 0.00035 0.00033 0.00068 -0.32400 D26 1.83042 0.00001 0.00324 0.00066 0.00389 1.83431 D27 -2.32261 0.00000 0.00323 0.00061 0.00384 -2.31877 D28 -0.31925 0.00001 0.00334 0.00072 0.00406 -0.31519 D29 -1.36411 0.00000 0.00294 -0.00030 0.00264 -1.36147 D30 0.76605 -0.00000 0.00294 -0.00035 0.00259 0.76863 D31 2.76940 0.00000 0.00305 -0.00024 0.00281 2.77221 D32 3.13344 0.00000 0.00072 -0.00028 0.00044 3.13388 D33 -1.05791 0.00000 0.00075 -0.00028 0.00047 -1.05744 D34 1.05518 0.00000 0.00066 -0.00026 0.00040 1.05559 D35 1.02465 0.00000 0.00078 -0.00032 0.00046 1.02510 D36 3.11648 -0.00000 0.00080 -0.00032 0.00049 3.11697 D37 -1.05361 -0.00000 0.00071 -0.00030 0.00042 -1.05319 D38 -1.04155 -0.00000 0.00079 -0.00038 0.00041 -1.04114 D39 1.05028 -0.00000 0.00082 -0.00038 0.00044 1.05072 D40 -3.11981 -0.00000 0.00073 -0.00036 0.00037 -3.11943 D41 -3.12566 -0.00000 0.00008 -0.00015 -0.00007 -3.12573 D42 -1.03326 -0.00000 0.00009 -0.00016 -0.00007 -1.03333 D43 1.07060 -0.00000 0.00017 -0.00018 -0.00000 1.07060 D44 1.04324 -0.00000 -0.00002 -0.00016 -0.00018 1.04306 D45 3.13564 -0.00000 -0.00002 -0.00016 -0.00018 3.13546 D46 -1.04368 -0.00000 0.00007 -0.00018 -0.00011 -1.04380 D47 -0.98159 0.00000 -0.00006 -0.00009 -0.00015 -0.98174 D48 1.11080 0.00000 -0.00006 -0.00009 -0.00015 1.11065 D49 -3.06852 0.00000 0.00003 -0.00011 -0.00008 -3.06860 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.009795 0.001800 NO RMS Displacement 0.002248 0.001200 NO Predicted change in Energy=-5.935585D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.162551 -0.786958 0.346634 2 6 0 0.090149 -0.097250 1.705626 3 6 0 1.472914 0.117467 2.322855 4 7 0 1.543574 0.612102 3.598363 5 6 0 2.881472 0.829747 4.164795 6 6 0 3.565156 -0.439462 4.674081 7 1 0 4.554012 -0.194090 5.070494 8 1 0 2.990952 -0.916782 5.470594 9 1 0 3.693146 -1.151999 3.859600 10 1 0 3.501517 1.283966 3.390534 11 1 0 2.772864 1.553841 4.975528 12 6 0 0.386071 0.995583 4.403273 13 6 0 0.029673 0.005112 5.514401 14 1 0 -0.852319 0.353499 6.058133 15 1 0 -0.189160 -0.983152 5.104411 16 1 0 0.844079 -0.100594 6.233044 17 1 0 0.593887 1.976789 4.842413 18 1 0 -0.471214 1.133074 3.748234 19 8 0 2.489697 -0.143219 1.691447 20 1 0 -0.403250 0.875666 1.603958 21 1 0 -0.530629 -0.679807 2.392841 22 1 0 -0.840853 -0.909190 -0.067527 23 1 0 0.761451 -0.207332 -0.355285 24 1 0 0.624607 -1.771266 0.429844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525712 0.000000 3 C 2.537811 1.529417 0.000000 4 N 3.799781 2.489594 1.369882 0.000000 5 C 4.958288 3.833839 2.425720 1.469077 0.000000 6 C 5.515911 4.583068 3.196233 2.519872 1.528949 7 H 6.476980 5.590867 4.140018 3.446717 2.160075 8 H 5.854201 4.822995 3.644498 2.817382 2.183451 9 H 4.993924 4.328243 2.983715 2.793020 2.163163 10 H 4.970185 4.047728 2.572137 2.080417 1.090987 11 H 5.806869 4.540410 3.284770 2.072344 1.092427 12 C 4.436635 2.925603 2.506083 1.461079 2.512250 13 C 5.229804 3.810631 3.504502 2.516254 3.261014 14 H 5.912006 4.476130 4.406213 3.443493 4.213400 15 H 4.774792 3.523433 3.422120 2.795601 3.687582 16 H 5.965350 4.589765 3.966429 2.817583 3.048632 17 H 5.294938 3.794051 3.252374 2.076520 2.647247 18 H 3.957154 2.449709 2.615874 2.086443 3.392055 19 O 2.763789 2.400030 1.224942 2.258758 2.686560 20 H 2.159934 1.095602 2.147480 2.799507 4.165261 21 H 2.163086 1.094077 2.157482 2.724818 4.130498 22 H 1.092378 2.161038 3.481590 4.630180 5.898488 23 H 1.089650 2.170280 2.790002 4.112726 5.099132 24 H 1.090541 2.171542 2.805428 4.069945 5.080213 6 7 8 9 10 6 C 0.000000 7 H 1.093246 0.000000 8 H 1.091777 1.767914 0.000000 9 H 1.089712 1.767752 1.773050 0.000000 10 H 2.149825 2.472784 3.070931 2.488106 0.000000 11 H 2.166068 2.497353 2.529156 3.068189 1.765213 12 C 3.498467 4.385458 3.403193 3.980507 3.288588 13 C 3.661068 4.550426 3.101770 4.183097 4.266144 14 H 4.696645 5.523016 4.090177 5.268901 5.190158 15 H 3.817810 4.808477 3.201813 4.080485 4.658143 16 H 3.154275 3.888941 2.420032 3.854331 4.130236 17 H 3.833411 4.521872 3.809630 4.512276 3.322991 18 H 4.429712 5.363081 4.376646 4.751406 3.991656 19 O 3.184412 3.960044 3.889937 2.677090 2.438756 20 H 5.186855 6.142939 5.448335 5.097039 4.313441 21 H 4.694388 5.767090 4.682975 4.496067 4.594562 22 H 6.489716 7.484331 6.734506 6.003201 5.968609 23 H 5.762740 6.619877 6.278126 5.220391 4.874740 24 H 5.332362 6.281986 5.633728 4.643560 5.135829 11 12 13 14 15 11 H 0.000000 12 C 2.517123 0.000000 13 C 3.195941 1.530574 0.000000 14 H 3.969232 2.164357 1.093128 0.000000 15 H 3.902118 2.176667 1.092083 1.770876 0.000000 16 H 2.835262 2.181614 1.091274 1.764812 1.766438 17 H 2.223633 1.094895 2.158104 2.490895 3.072955 18 H 3.493900 1.087620 2.154654 2.467511 2.529266 19 O 3.707477 3.616091 4.548483 5.521209 4.419286 20 H 4.681358 2.910940 4.029498 4.507105 3.969158 21 H 4.751055 2.772924 3.244564 3.821723 2.749770 22 H 6.675169 5.012141 5.722909 6.254456 5.213360 23 H 5.963647 4.922579 5.918940 6.637071 5.595877 24 H 6.027818 4.847730 5.418689 6.194640 4.809877 16 17 18 19 20 16 H 0.000000 17 H 2.512363 0.000000 18 H 3.070214 1.744569 0.000000 19 O 4.830733 4.244657 3.824434 0.000000 20 H 4.892582 3.562912 2.160740 3.068375 0.000000 21 H 4.119766 3.784500 2.264323 3.146784 1.748730 22 H 6.571912 5.873233 4.343675 3.843601 2.484164 23 H 6.589712 5.640436 4.489434 2.679563 2.523499 24 H 6.042884 5.789613 4.543977 2.778622 3.072667 21 22 23 24 21 H 0.000000 22 H 2.490435 0.000000 23 H 3.073255 1.772791 0.000000 24 H 2.525710 1.771476 1.755290 0.000000 Stoichiometry C7H15NO Framework group C1[X(C7H15NO)] Deg. of freedom 66 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 3.202139 0.079145 -0.369762 2 6 0 1.860728 0.681239 0.037541 3 6 0 0.770467 -0.380036 0.192920 4 7 0 -0.511834 0.038350 0.432156 5 6 0 -1.540016 -0.997731 0.598186 6 6 0 -2.038261 -1.607930 -0.712194 7 1 0 -2.791770 -2.371721 -0.502353 8 1 0 -2.490929 -0.856600 -1.362250 9 1 0 -1.214256 -2.081410 -1.245397 10 1 0 -1.120112 -1.787029 1.223438 11 1 0 -2.369300 -0.542340 1.144357 12 6 0 -0.910527 1.434375 0.596189 13 6 0 -1.644200 2.030366 -0.607628 14 1 0 -1.893227 3.076996 -0.414030 15 1 0 -1.025122 1.986337 -1.506211 16 1 0 -2.574874 1.498736 -0.812799 17 1 0 -1.551416 1.497720 1.481652 18 1 0 -0.028676 2.031054 0.818070 19 8 0 1.038319 -1.572363 0.108705 20 1 0 1.965865 1.217417 0.987174 21 1 0 1.542636 1.427563 -0.696504 22 1 0 3.956622 0.864368 -0.456194 23 1 0 3.541954 -0.651995 0.363244 24 1 0 3.126916 -0.435210 -1.328438 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0606724 1.1636423 0.8430928 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 351 symmetry adapted cartesian basis functions of A symmetry. There are 333 symmetry adapted basis functions of A symmetry. 333 basis functions, 498 primitive gaussians, 351 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 487.6953982239 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 333 RedAO= T EigKep= 1.88D-05 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199662/Gau-1694600.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000194 -0.000135 -0.000475 Ang= 0.06 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -405.902280599 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0045 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 0.000001729 -0.000000508 -0.000003430 2 6 0.000000405 0.000008681 0.000002855 3 6 0.000001670 -0.000010046 -0.000001847 4 7 -0.000007558 -0.000001068 0.000008655 5 6 0.000005375 -0.000007211 -0.000006142 6 6 0.000002478 0.000002800 0.000002287 7 1 0.000002315 -0.000001748 -0.000000003 8 1 -0.000001674 0.000004107 0.000002571 9 1 0.000001619 0.000001407 0.000000382 10 1 0.000000715 0.000004860 -0.000002088 11 1 0.000000638 -0.000001142 0.000003684 12 6 0.000001892 -0.000000495 -0.000002004 13 6 -0.000003802 -0.000002509 0.000002353 14 1 -0.000000404 0.000000385 0.000000778 15 1 -0.000000342 -0.000000949 0.000001176 16 1 0.000003582 -0.000000644 0.000000140 17 1 0.000000603 0.000005149 0.000000671 18 1 -0.000006931 -0.000001367 -0.000005774 19 8 -0.000004577 0.000002688 -0.000007048 20 1 -0.000001973 -0.000001347 -0.000001256 21 1 0.000004790 0.000000854 0.000001949 22 1 0.000000236 -0.000000485 0.000000538 23 1 0.000000499 -0.000000358 0.000000588 24 1 -0.000001285 -0.000001054 0.000000965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010046 RMS 0.000003413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012045 RMS 0.000003206 Search for a local minimum. Step number 32 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 32 DE= -1.09D-07 DEPred=-5.94D-08 R= 1.84D+00 Trust test= 1.84D+00 RLast= 8.79D-03 DXMaxT set to 1.66D+00 ITU= 0 0 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 0 1 1 0 -1 0 1 1 1 0 Eigenvalues --- 0.00094 0.00193 0.00307 0.00378 0.00444 Eigenvalues --- 0.00543 0.00785 0.01774 0.03599 0.03902 Eigenvalues --- 0.04657 0.04881 0.05332 0.05394 0.05404 Eigenvalues --- 0.05560 0.05577 0.05590 0.05599 0.05631 Eigenvalues --- 0.05794 0.09349 0.09600 0.09730 0.12246 Eigenvalues --- 0.13192 0.13228 0.15556 0.15690 0.15826 Eigenvalues --- 0.15972 0.15988 0.16034 0.16065 0.16092 Eigenvalues --- 0.16274 0.22004 0.22406 0.22799 0.24632 Eigenvalues --- 0.26098 0.29044 0.29458 0.29702 0.29863 Eigenvalues --- 0.30108 0.31708 0.32362 0.33442 0.33763 Eigenvalues --- 0.33889 0.34104 0.34265 0.34398 0.34426 Eigenvalues --- 0.34445 0.34525 0.34541 0.34744 0.34814 Eigenvalues --- 0.34870 0.35422 0.37678 0.47320 0.52585 Eigenvalues --- 0.93627 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.54490561D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.38649 -0.48227 0.07785 0.01553 -0.01501 RFO-DIIS coefs: 0.01741 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00055978 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88318 0.00000 0.00001 -0.00000 0.00001 2.88319 R2 2.06430 -0.00000 0.00000 -0.00000 -0.00000 2.06429 R3 2.05914 0.00000 -0.00001 0.00001 -0.00000 2.05914 R4 2.06082 0.00000 0.00000 -0.00000 0.00000 2.06083 R5 2.89018 -0.00001 0.00002 -0.00005 -0.00002 2.89016 R6 2.07039 0.00000 0.00001 -0.00001 0.00000 2.07039 R7 2.06751 -0.00000 -0.00001 0.00000 -0.00001 2.06750 R8 2.58870 0.00001 -0.00000 0.00002 0.00002 2.58872 R9 2.31480 -0.00000 -0.00001 0.00000 -0.00000 2.31480 R10 2.77615 0.00001 -0.00001 0.00004 0.00002 2.77618 R11 2.76104 0.00000 -0.00002 0.00001 -0.00001 2.76103 R12 2.88930 -0.00000 0.00001 -0.00000 0.00000 2.88930 R13 2.06167 0.00000 -0.00000 0.00000 0.00000 2.06167 R14 2.06439 0.00000 0.00000 0.00001 0.00001 2.06439 R15 2.06594 0.00000 -0.00000 0.00001 0.00000 2.06594 R16 2.06316 0.00000 0.00000 -0.00000 -0.00000 2.06316 R17 2.05926 -0.00000 0.00000 -0.00000 -0.00000 2.05926 R18 2.89237 0.00001 0.00001 0.00001 0.00002 2.89238 R19 2.06905 0.00001 0.00002 0.00001 0.00003 2.06908 R20 2.05530 0.00001 -0.00001 0.00002 0.00000 2.05531 R21 2.06571 0.00000 -0.00000 0.00000 -0.00000 2.06571 R22 2.06374 0.00000 0.00000 -0.00000 -0.00000 2.06374 R23 2.06221 0.00000 0.00000 -0.00000 0.00000 2.06221 A1 1.92272 -0.00000 -0.00000 -0.00000 -0.00000 1.92271 A2 1.93842 -0.00000 0.00000 0.00000 0.00000 1.93842 A3 1.93924 -0.00000 -0.00001 -0.00000 -0.00001 1.93923 A4 1.89669 0.00000 0.00001 -0.00001 0.00001 1.89669 A5 1.89349 -0.00000 -0.00001 0.00001 -0.00001 1.89348 A6 1.87172 0.00000 0.00001 -0.00000 0.00001 1.87172 A7 1.96063 -0.00000 0.00001 -0.00003 -0.00002 1.96061 A8 1.91787 -0.00000 -0.00001 0.00001 0.00001 1.91788 A9 1.92379 0.00000 -0.00003 0.00003 0.00001 1.92379 A10 1.89647 0.00000 -0.00006 0.00007 0.00001 1.89648 A11 1.91161 -0.00000 0.00007 -0.00009 -0.00002 1.91159 A12 1.85001 -0.00000 0.00001 0.00000 0.00001 1.85003 A13 2.06360 -0.00001 0.00004 -0.00005 -0.00001 2.06358 A14 2.10897 -0.00000 0.00002 -0.00004 -0.00002 2.10895 A15 2.11061 0.00001 -0.00006 0.00010 0.00004 2.11065 A16 2.04820 0.00000 -0.00001 0.00001 0.00001 2.04821 A17 2.17348 -0.00001 0.00009 -0.00008 0.00000 2.17348 A18 2.06030 0.00001 -0.00010 0.00006 -0.00004 2.06027 A19 1.99619 0.00001 -0.00007 0.00009 0.00001 1.99621 A20 1.88140 -0.00000 0.00003 -0.00003 -0.00000 1.88140 A21 1.86900 -0.00000 0.00002 -0.00003 -0.00001 1.86899 A22 1.90484 0.00000 -0.00001 0.00004 0.00003 1.90488 A23 1.92568 -0.00001 0.00002 -0.00007 -0.00004 1.92564 A24 1.88308 0.00000 0.00001 -0.00001 0.00000 1.88308 A25 1.91657 0.00000 -0.00001 0.00003 0.00003 1.91660 A26 1.95062 -0.00001 -0.00001 -0.00002 -0.00003 1.95059 A27 1.92447 0.00000 0.00001 -0.00000 0.00000 1.92448 A28 1.88526 0.00000 0.00002 -0.00001 0.00000 1.88526 A29 1.88761 -0.00000 0.00002 -0.00002 -0.00000 1.88761 A30 1.89778 0.00000 -0.00002 0.00002 0.00000 1.89779 A31 1.99825 0.00000 -0.00008 0.00006 -0.00002 1.99823 A32 1.88157 -0.00000 0.00008 -0.00006 0.00003 1.88160 A33 1.90269 -0.00000 0.00004 -0.00003 0.00000 1.90270 A34 1.91024 0.00000 -0.00001 -0.00000 -0.00001 1.91022 A35 1.91292 -0.00000 -0.00004 0.00002 -0.00001 1.91291 A36 1.85238 0.00000 0.00002 0.00001 0.00002 1.85240 A37 1.92062 0.00000 -0.00001 0.00000 -0.00001 1.92061 A38 1.93877 0.00000 -0.00002 0.00002 0.00000 1.93877 A39 1.94655 -0.00000 0.00000 -0.00002 -0.00002 1.94654 A40 1.88964 -0.00000 0.00002 -0.00000 0.00001 1.88965 A41 1.88121 0.00000 0.00000 0.00000 0.00000 1.88122 A42 1.88506 -0.00000 0.00001 -0.00001 0.00000 1.88506 D1 -3.12718 -0.00000 0.00005 -0.00002 0.00003 -3.12715 D2 -1.01369 0.00000 -0.00002 0.00006 0.00004 -1.01365 D3 1.01895 0.00000 -0.00003 0.00009 0.00007 1.01902 D4 -1.02480 -0.00000 0.00007 -0.00003 0.00004 -1.02477 D5 1.08868 0.00000 -0.00000 0.00005 0.00005 1.08873 D6 3.12132 0.00000 -0.00001 0.00008 0.00007 3.12140 D7 1.05711 -0.00000 0.00007 -0.00003 0.00004 1.05716 D8 -3.11259 0.00000 0.00001 0.00005 0.00006 -3.11253 D9 -1.07994 0.00000 -0.00000 0.00008 0.00008 -1.07986 D10 -3.03574 -0.00000 0.00011 0.00004 0.00015 -3.03560 D11 0.10885 0.00000 0.00004 0.00018 0.00023 0.10908 D12 1.12171 -0.00000 0.00015 -0.00001 0.00014 1.12185 D13 -2.01687 0.00000 0.00008 0.00014 0.00022 -2.01665 D14 -0.89181 -0.00000 0.00013 -0.00000 0.00013 -0.89168 D15 2.25279 0.00000 0.00007 0.00014 0.00021 2.25299 D16 -3.12598 0.00000 -0.00002 0.00031 0.00029 -3.12569 D17 -0.03824 0.00000 -0.00039 0.00016 -0.00023 -0.03846 D18 0.01261 0.00000 0.00005 0.00016 0.00021 0.01282 D19 3.10035 -0.00000 -0.00033 0.00002 -0.00031 3.10004 D20 -1.37658 -0.00001 -0.00015 -0.00012 -0.00027 -1.37685 D21 0.74513 -0.00000 -0.00018 -0.00003 -0.00022 0.74492 D22 2.76733 -0.00000 -0.00015 -0.00007 -0.00022 2.76712 D23 1.81527 -0.00000 0.00020 0.00002 0.00022 1.81549 D24 -2.34620 0.00000 0.00016 0.00011 0.00027 -2.34593 D25 -0.32400 0.00000 0.00020 0.00007 0.00027 -0.32373 D26 1.83431 0.00000 0.00108 0.00011 0.00119 1.83550 D27 -2.31877 0.00000 0.00107 0.00010 0.00117 -2.31760 D28 -0.31519 0.00000 0.00115 0.00006 0.00121 -0.31398 D29 -1.36147 -0.00000 0.00070 -0.00004 0.00066 -1.36081 D30 0.76863 0.00000 0.00069 -0.00004 0.00065 0.76928 D31 2.77221 -0.00000 0.00077 -0.00008 0.00069 2.77290 D32 3.13388 0.00000 0.00011 -0.00005 0.00006 3.13395 D33 -1.05744 0.00000 0.00013 -0.00006 0.00007 -1.05737 D34 1.05559 0.00000 0.00010 -0.00005 0.00005 1.05564 D35 1.02510 -0.00000 0.00013 -0.00010 0.00003 1.02514 D36 3.11697 -0.00000 0.00014 -0.00011 0.00003 3.11700 D37 -1.05319 -0.00000 0.00011 -0.00009 0.00002 -1.05317 D38 -1.04114 0.00000 0.00011 -0.00007 0.00004 -1.04110 D39 1.05072 -0.00000 0.00012 -0.00008 0.00004 1.05076 D40 -3.11943 -0.00000 0.00009 -0.00007 0.00002 -3.11941 D41 -3.12573 -0.00000 -0.00013 -0.00000 -0.00014 -3.12586 D42 -1.03333 -0.00000 -0.00013 0.00001 -0.00012 -1.03345 D43 1.07060 -0.00000 -0.00013 0.00000 -0.00013 1.07047 D44 1.04306 -0.00000 -0.00018 0.00003 -0.00014 1.04292 D45 3.13546 0.00000 -0.00018 0.00005 -0.00013 3.13533 D46 -1.04380 -0.00000 -0.00017 0.00004 -0.00013 -1.04393 D47 -0.98174 -0.00000 -0.00017 0.00001 -0.00015 -0.98190 D48 1.11065 -0.00000 -0.00017 0.00003 -0.00014 1.11051 D49 -3.06860 -0.00000 -0.00016 0.00002 -0.00014 -3.06875 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002560 0.001800 NO RMS Displacement 0.000560 0.001200 YES Predicted change in Energy=-7.582457D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.162631 -0.786734 0.346275 2 6 0 0.090136 -0.097160 1.705334 3 6 0 1.472850 0.117348 2.322723 4 7 0 1.543407 0.611681 3.598366 5 6 0 2.881266 0.829502 4.164855 6 6 0 3.565120 -0.439609 4.674161 7 1 0 4.553905 -0.194110 5.070676 8 1 0 2.990903 -0.917028 5.470604 9 1 0 3.693289 -1.152107 3.859673 10 1 0 3.501263 1.283861 3.390635 11 1 0 2.772516 1.553537 4.975627 12 6 0 0.385863 0.995270 4.403160 13 6 0 0.030040 0.005422 5.515040 14 1 0 -0.851934 0.353901 6.058740 15 1 0 -0.188565 -0.983189 5.105766 16 1 0 0.844655 -0.099528 6.233558 17 1 0 0.593329 1.976877 4.841602 18 1 0 -0.471578 1.131925 3.748147 19 8 0 2.489656 -0.143159 1.691282 20 1 0 -0.403168 0.875810 1.603719 21 1 0 -0.530746 -0.679743 2.392429 22 1 0 -0.840735 -0.908797 -0.068028 23 1 0 0.761699 -0.207113 -0.355505 24 1 0 0.624544 -1.771112 0.429451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525717 0.000000 3 C 2.537792 1.529405 0.000000 4 N 3.799764 2.489582 1.369893 0.000000 5 C 4.958301 3.833843 2.425747 1.469089 0.000000 6 C 5.516161 4.583309 3.196413 2.519895 1.528951 7 H 6.477227 5.591079 4.140188 3.446752 2.160096 8 H 5.854473 4.823265 3.644664 2.817352 2.183430 9 H 4.994298 4.328603 2.983971 2.793068 2.163167 10 H 4.970107 4.047623 2.572091 2.080428 1.090988 11 H 5.806830 4.540350 3.284763 2.072354 1.092430 12 C 4.436630 2.925597 2.506093 1.461075 2.512231 13 C 5.230796 3.811560 3.505012 2.516241 3.260613 14 H 5.912922 4.476951 4.406631 3.443479 4.213049 15 H 4.776473 3.525005 3.422982 2.795638 3.687143 16 H 5.966366 4.590656 3.966900 2.817501 3.048018 17 H 5.294433 3.793548 3.252100 2.076546 2.647473 18 H 3.956792 2.449337 2.615721 2.086444 3.392148 19 O 2.763743 2.400002 1.224940 2.258792 2.686632 20 H 2.159942 1.095602 2.147481 2.799560 4.165222 21 H 2.163092 1.094073 2.157454 2.724733 4.130513 22 H 1.092378 2.161039 3.481571 4.630165 5.898497 23 H 1.089650 2.170287 2.789968 4.112735 5.099097 24 H 1.090542 2.171540 2.805421 4.069894 5.080278 6 7 8 9 10 6 C 0.000000 7 H 1.093248 0.000000 8 H 1.091776 1.767917 0.000000 9 H 1.089712 1.767752 1.773050 0.000000 10 H 2.149853 2.472851 3.070937 2.488134 0.000000 11 H 2.166041 2.497328 2.529108 3.068173 1.765218 12 C 3.498570 4.385519 3.403315 3.980662 3.288497 13 C 3.660863 4.550014 3.101547 4.183241 4.265782 14 H 4.696497 5.522652 4.090056 5.269062 5.189792 15 H 3.817317 4.807795 3.201015 4.080450 4.657899 16 H 3.154093 3.888416 2.420079 3.854604 4.129594 17 H 3.833926 4.522369 3.810340 4.512702 3.322899 18 H 4.429690 5.363108 4.376510 4.751353 3.991788 19 O 3.184662 3.960306 3.890167 2.677430 2.438758 20 H 5.187028 6.143053 5.448558 5.097327 4.313254 21 H 4.694687 5.767367 4.683319 4.496488 4.594481 22 H 6.489996 7.484597 6.734832 6.003616 5.968505 23 H 5.762879 6.620003 6.278286 5.220629 4.874606 24 H 5.332678 6.282339 5.634034 4.644006 5.135853 11 12 13 14 15 11 H 0.000000 12 C 2.517041 0.000000 13 C 3.195122 1.530583 0.000000 14 H 3.968489 2.164357 1.093127 0.000000 15 H 3.901271 2.176677 1.092083 1.770884 0.000000 16 H 2.834019 2.181612 1.091275 1.764816 1.766442 17 H 2.223969 1.094909 2.158112 2.490836 3.072968 18 H 3.494083 1.087622 2.154656 2.467556 2.529216 19 O 3.707521 3.616109 4.548946 5.521592 4.420092 20 H 4.681245 2.910964 4.030344 4.507881 3.970676 21 H 4.750999 2.772883 3.245709 3.822750 2.751612 22 H 6.675112 5.012139 5.724045 6.255543 5.215266 23 H 5.963577 4.922588 5.919780 6.637853 5.597390 24 H 6.027835 4.847700 5.419660 6.195527 4.811433 16 17 18 19 20 16 H 0.000000 17 H 2.512402 0.000000 18 H 3.070214 1.744596 0.000000 19 O 4.831170 4.244423 3.824322 0.000000 20 H 4.893236 3.562196 2.160751 3.068289 0.000000 21 H 4.121001 3.784128 2.263540 3.146801 1.748738 22 H 6.573085 5.872659 4.343272 3.843550 2.484155 23 H 6.590464 5.639866 4.489315 2.679415 2.523529 24 H 6.044030 5.789255 4.543440 2.778685 3.072669 21 22 23 24 21 H 0.000000 22 H 2.490463 0.000000 23 H 3.073261 1.772794 0.000000 24 H 2.525680 1.771472 1.755295 0.000000 Stoichiometry C7H15NO Framework group C1[X(C7H15NO)] Deg. of freedom 66 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 3.202309 0.079537 -0.369814 2 6 0 1.860825 0.681507 0.037450 3 6 0 0.770688 -0.379882 0.192805 4 7 0 -0.511702 0.038389 0.431831 5 6 0 -1.539738 -0.997796 0.598225 6 6 0 -2.038117 -1.608336 -0.711947 7 1 0 -2.791549 -2.372136 -0.501853 8 1 0 -2.490917 -0.857165 -1.362093 9 1 0 -1.214150 -2.081869 -1.245159 10 1 0 -1.119657 -1.786890 1.223620 11 1 0 -2.369019 -0.542377 1.144385 12 6 0 -0.910534 1.434364 0.595924 13 6 0 -1.645459 2.029906 -0.607364 14 1 0 -1.894652 3.076487 -0.413723 15 1 0 -1.027161 1.985908 -1.506484 16 1 0 -2.576142 1.497932 -0.811606 17 1 0 -1.550632 1.497798 1.481971 18 1 0 -0.028599 2.031288 0.816822 19 8 0 1.038746 -1.572179 0.108838 20 1 0 1.965883 1.217716 0.987074 21 1 0 1.542658 1.427764 -0.696625 22 1 0 3.956722 0.864830 -0.456204 23 1 0 3.542161 -0.651591 0.363187 24 1 0 3.127162 -0.434796 -1.328509 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0609227 1.1634770 0.8429964 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 351 symmetry adapted cartesian basis functions of A symmetry. There are 333 symmetry adapted basis functions of A symmetry. 333 basis functions, 498 primitive gaussians, 351 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 487.6891539561 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 333 RedAO= T EigKep= 1.88D-05 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199662/Gau-1694600.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000039 -0.000045 -0.000096 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -405.902280616 A.U. after 6 cycles NFock= 6 Conv=0.41D-08 -V/T= 2.0045 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 -0.000000450 -0.000000319 -0.000001582 2 6 -0.000001574 -0.000001651 -0.000000491 3 6 -0.000000214 0.000004869 -0.000001763 4 7 0.000001802 -0.000006991 0.000000469 5 6 0.000001468 -0.000005330 -0.000002578 6 6 -0.000001361 0.000002367 -0.000002648 7 1 0.000000906 0.000000134 -0.000001141 8 1 -0.000000893 0.000002220 0.000002305 9 1 0.000001363 0.000000228 0.000000009 10 1 0.000001145 0.000002873 -0.000001328 11 1 -0.000000372 0.000000299 0.000001164 12 6 -0.000000928 0.000003156 0.000004342 13 6 -0.000000212 0.000000985 -0.000003367 14 1 0.000000160 0.000000193 0.000000765 15 1 -0.000000217 -0.000001024 -0.000000010 16 1 0.000001709 -0.000000754 0.000001097 17 1 -0.000001271 0.000002518 0.000000486 18 1 -0.000000285 -0.000000580 -0.000000051 19 8 0.000000357 0.000001538 0.000004240 20 1 -0.000000584 -0.000001438 -0.000000921 21 1 0.000000428 -0.000001449 -0.000000568 22 1 -0.000000245 -0.000000543 -0.000000018 23 1 0.000000208 -0.000000471 0.000001367 24 1 -0.000000940 -0.000000831 0.000000223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006991 RMS 0.000001881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009708 RMS 0.000001917 Search for a local minimum. Step number 33 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 32 33 DE= -1.69D-08 DEPred=-7.58D-09 R= 2.23D+00 Trust test= 2.23D+00 RLast= 2.58D-03 DXMaxT set to 1.66D+00 ITU= 0 0 0 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 0 1 1 0 -1 0 1 1 1 0 Eigenvalues --- 0.00090 0.00183 0.00314 0.00375 0.00447 Eigenvalues --- 0.00509 0.00769 0.01877 0.03612 0.03972 Eigenvalues --- 0.04564 0.04886 0.05332 0.05394 0.05398 Eigenvalues --- 0.05523 0.05573 0.05594 0.05604 0.05619 Eigenvalues --- 0.05782 0.09361 0.09625 0.09735 0.12280 Eigenvalues --- 0.13165 0.13231 0.15550 0.15611 0.15694 Eigenvalues --- 0.15973 0.15980 0.16033 0.16058 0.16078 Eigenvalues --- 0.16261 0.21998 0.22402 0.22631 0.24680 Eigenvalues --- 0.26286 0.29071 0.29457 0.29658 0.29859 Eigenvalues --- 0.30042 0.31814 0.32405 0.33455 0.33729 Eigenvalues --- 0.33893 0.34061 0.34297 0.34398 0.34421 Eigenvalues --- 0.34493 0.34525 0.34534 0.34758 0.34816 Eigenvalues --- 0.34858 0.35688 0.37519 0.49295 0.52671 Eigenvalues --- 0.93647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.15725084D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.40796 -0.46534 0.05738 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010947 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88319 0.00000 0.00000 0.00000 0.00001 2.88319 R2 2.06429 0.00000 -0.00000 0.00000 0.00000 2.06430 R3 2.05914 -0.00000 0.00000 -0.00000 -0.00000 2.05914 R4 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R5 2.89016 0.00000 -0.00001 0.00002 0.00001 2.89017 R6 2.07039 -0.00000 -0.00000 -0.00000 -0.00000 2.07039 R7 2.06750 -0.00000 -0.00000 0.00000 -0.00000 2.06750 R8 2.58872 -0.00000 0.00001 -0.00001 0.00000 2.58872 R9 2.31480 -0.00000 -0.00000 -0.00000 -0.00000 2.31480 R10 2.77618 0.00000 0.00001 -0.00001 0.00000 2.77618 R11 2.76103 0.00000 -0.00000 0.00000 0.00000 2.76104 R12 2.88930 -0.00000 0.00000 -0.00001 -0.00001 2.88929 R13 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R14 2.06439 0.00000 0.00000 0.00000 0.00000 2.06440 R15 2.06594 0.00000 0.00000 -0.00000 0.00000 2.06594 R16 2.06316 0.00000 -0.00000 0.00000 0.00000 2.06316 R17 2.05926 0.00000 -0.00000 0.00000 0.00000 2.05926 R18 2.89238 -0.00000 0.00001 -0.00001 -0.00000 2.89238 R19 2.06908 0.00000 0.00001 0.00000 0.00001 2.06909 R20 2.05531 0.00000 0.00000 -0.00000 0.00000 2.05531 R21 2.06571 0.00000 0.00000 -0.00000 0.00000 2.06571 R22 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R23 2.06221 0.00000 0.00000 0.00000 0.00001 2.06222 A1 1.92271 0.00000 -0.00000 0.00000 0.00000 1.92271 A2 1.93842 -0.00000 0.00000 -0.00001 -0.00001 1.93841 A3 1.93923 0.00000 -0.00000 0.00000 -0.00000 1.93923 A4 1.89669 0.00000 0.00000 0.00001 0.00001 1.89670 A5 1.89348 -0.00000 -0.00000 -0.00001 -0.00001 1.89347 A6 1.87172 0.00000 0.00000 0.00000 0.00001 1.87173 A7 1.96061 0.00000 -0.00001 0.00001 0.00000 1.96061 A8 1.91788 -0.00000 0.00000 -0.00001 -0.00001 1.91787 A9 1.92379 -0.00000 0.00001 -0.00001 -0.00001 1.92379 A10 1.89648 0.00000 0.00001 -0.00001 -0.00000 1.89648 A11 1.91159 0.00000 -0.00001 0.00002 0.00001 1.91160 A12 1.85003 0.00000 0.00001 0.00000 0.00001 1.85003 A13 2.06358 0.00001 -0.00001 0.00003 0.00002 2.06360 A14 2.10895 -0.00000 -0.00001 0.00002 0.00000 2.10895 A15 2.11065 -0.00001 0.00002 -0.00005 -0.00002 2.11063 A16 2.04821 -0.00001 0.00001 -0.00002 -0.00001 2.04820 A17 2.17348 0.00001 -0.00001 0.00003 0.00002 2.17350 A18 2.06027 0.00000 0.00000 -0.00002 -0.00002 2.06025 A19 1.99621 0.00000 0.00001 -0.00003 -0.00002 1.99619 A20 1.88140 -0.00000 -0.00000 0.00002 0.00002 1.88141 A21 1.86899 0.00000 -0.00000 0.00001 0.00000 1.86900 A22 1.90488 0.00000 0.00001 0.00000 0.00002 1.90489 A23 1.92564 -0.00000 -0.00002 0.00001 -0.00001 1.92562 A24 1.88308 -0.00000 -0.00000 -0.00000 -0.00000 1.88308 A25 1.91660 0.00000 0.00001 -0.00001 0.00001 1.91660 A26 1.95059 -0.00000 -0.00001 -0.00001 -0.00002 1.95057 A27 1.92448 0.00000 0.00000 0.00001 0.00001 1.92449 A28 1.88526 0.00000 -0.00000 0.00000 0.00000 1.88526 A29 1.88761 -0.00000 -0.00000 -0.00001 -0.00001 1.88760 A30 1.89779 0.00000 0.00000 0.00001 0.00001 1.89779 A31 1.99823 -0.00000 -0.00000 -0.00003 -0.00003 1.99820 A32 1.88160 0.00000 -0.00000 0.00003 0.00002 1.88162 A33 1.90270 0.00000 -0.00000 0.00001 0.00001 1.90270 A34 1.91022 0.00000 -0.00000 0.00001 0.00001 1.91023 A35 1.91291 0.00000 0.00000 -0.00001 -0.00001 1.91290 A36 1.85240 -0.00000 0.00001 -0.00000 0.00000 1.85240 A37 1.92061 -0.00000 0.00000 0.00000 0.00000 1.92061 A38 1.93877 0.00000 0.00000 -0.00001 -0.00000 1.93877 A39 1.94654 0.00000 -0.00001 0.00001 0.00000 1.94654 A40 1.88965 -0.00000 0.00000 -0.00000 0.00000 1.88966 A41 1.88122 -0.00000 0.00000 -0.00000 0.00000 1.88122 A42 1.88506 -0.00000 -0.00000 -0.00000 -0.00000 1.88506 D1 -3.12715 0.00000 0.00003 0.00013 0.00015 -3.12699 D2 -1.01365 0.00000 0.00003 0.00011 0.00015 -1.01350 D3 1.01902 0.00000 0.00005 0.00010 0.00015 1.01916 D4 -1.02477 0.00000 0.00003 0.00013 0.00016 -1.02461 D5 1.08873 0.00000 0.00004 0.00012 0.00015 1.08889 D6 3.12140 0.00000 0.00005 0.00010 0.00015 3.12155 D7 1.05716 0.00000 0.00003 0.00013 0.00016 1.05732 D8 -3.11253 0.00000 0.00004 0.00012 0.00016 -3.11237 D9 -1.07986 0.00000 0.00005 0.00010 0.00016 -1.07971 D10 -3.03560 0.00000 0.00009 -0.00001 0.00008 -3.03552 D11 0.10908 -0.00000 0.00013 -0.00011 0.00003 0.10911 D12 1.12185 0.00000 0.00009 0.00000 0.00009 1.12194 D13 -2.01665 0.00000 0.00013 -0.00009 0.00004 -2.01661 D14 -0.89168 -0.00000 0.00009 -0.00001 0.00008 -0.89161 D15 2.25299 -0.00000 0.00013 -0.00010 0.00002 2.25302 D16 -3.12569 -0.00000 0.00010 -0.00010 -0.00000 -3.12569 D17 -0.03846 -0.00000 -0.00004 -0.00019 -0.00024 -0.03870 D18 0.01282 -0.00000 0.00006 -0.00001 0.00005 0.01287 D19 3.10004 -0.00000 -0.00008 -0.00010 -0.00018 3.09986 D20 -1.37685 -0.00000 -0.00008 -0.00000 -0.00009 -1.37693 D21 0.74492 0.00000 -0.00006 -0.00001 -0.00007 0.74485 D22 2.76712 -0.00000 -0.00006 0.00000 -0.00006 2.76706 D23 1.81549 -0.00000 0.00005 0.00008 0.00013 1.81562 D24 -2.34593 0.00000 0.00007 0.00007 0.00015 -2.34578 D25 -0.32373 0.00000 0.00007 0.00009 0.00016 -0.32357 D26 1.83550 -0.00000 0.00026 -0.00001 0.00025 1.83575 D27 -2.31760 0.00000 0.00026 0.00001 0.00026 -2.31733 D28 -0.31398 0.00000 0.00026 0.00002 0.00028 -0.31369 D29 -1.36081 -0.00000 0.00012 -0.00010 0.00002 -1.36079 D30 0.76928 -0.00000 0.00012 -0.00009 0.00003 0.76931 D31 2.77290 -0.00000 0.00012 -0.00007 0.00005 2.77295 D32 3.13395 0.00000 0.00000 -0.00009 -0.00008 3.13386 D33 -1.05737 -0.00000 -0.00000 -0.00009 -0.00009 -1.05746 D34 1.05564 0.00000 -0.00000 -0.00008 -0.00008 1.05555 D35 1.02514 -0.00000 -0.00001 -0.00009 -0.00010 1.02503 D36 3.11700 -0.00000 -0.00001 -0.00009 -0.00011 3.11689 D37 -1.05317 -0.00000 -0.00002 -0.00008 -0.00010 -1.05327 D38 -1.04110 -0.00000 -0.00001 -0.00009 -0.00010 -1.04121 D39 1.05076 -0.00000 -0.00001 -0.00010 -0.00011 1.05065 D40 -3.11941 -0.00000 -0.00001 -0.00009 -0.00010 -3.11951 D41 -3.12586 0.00000 -0.00005 -0.00006 -0.00011 -3.12597 D42 -1.03345 0.00000 -0.00005 -0.00006 -0.00011 -1.03356 D43 1.07047 0.00000 -0.00005 -0.00006 -0.00011 1.07036 D44 1.04292 -0.00000 -0.00005 -0.00008 -0.00013 1.04279 D45 3.13533 -0.00000 -0.00004 -0.00008 -0.00013 3.13520 D46 -1.04393 -0.00000 -0.00005 -0.00008 -0.00013 -1.04406 D47 -0.98190 -0.00000 -0.00005 -0.00008 -0.00013 -0.98203 D48 1.11051 -0.00000 -0.00005 -0.00008 -0.00013 1.11038 D49 -3.06875 -0.00000 -0.00005 -0.00008 -0.00013 -3.06888 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000366 0.001800 YES RMS Displacement 0.000109 0.001200 YES Predicted change in Energy=-1.665454D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5257 -DE/DX = 0.0 ! ! R2 R(1,22) 1.0924 -DE/DX = 0.0 ! ! R3 R(1,23) 1.0897 -DE/DX = 0.0 ! ! R4 R(1,24) 1.0905 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5294 -DE/DX = 0.0 ! ! R6 R(2,20) 1.0956 -DE/DX = 0.0 ! ! R7 R(2,21) 1.0941 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3699 -DE/DX = 0.0 ! ! R9 R(3,19) 1.2249 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4691 -DE/DX = 0.0 ! ! R11 R(4,12) 1.4611 -DE/DX = 0.0 ! ! R12 R(5,6) 1.529 -DE/DX = 0.0 ! ! R13 R(5,10) 1.091 -DE/DX = 0.0 ! ! R14 R(5,11) 1.0924 -DE/DX = 0.0 ! ! R15 R(6,7) 1.0932 -DE/DX = 0.0 ! ! R16 R(6,8) 1.0918 -DE/DX = 0.0 ! ! R17 R(6,9) 1.0897 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5306 -DE/DX = 0.0 ! ! R19 R(12,17) 1.0949 -DE/DX = 0.0 ! ! R20 R(12,18) 1.0876 -DE/DX = 0.0 ! ! R21 R(13,14) 1.0931 -DE/DX = 0.0 ! ! R22 R(13,15) 1.0921 -DE/DX = 0.0 ! ! R23 R(13,16) 1.0913 -DE/DX = 0.0 ! ! A1 A(2,1,22) 110.1634 -DE/DX = 0.0 ! ! A2 A(2,1,23) 111.0632 -DE/DX = 0.0 ! ! A3 A(2,1,24) 111.1097 -DE/DX = 0.0 ! ! A4 A(22,1,23) 108.6724 -DE/DX = 0.0 ! ! A5 A(22,1,24) 108.4884 -DE/DX = 0.0 ! ! A6 A(23,1,24) 107.2418 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.3348 -DE/DX = 0.0 ! ! A8 A(1,2,20) 109.8863 -DE/DX = 0.0 ! ! A9 A(1,2,21) 110.2253 -DE/DX = 0.0 ! ! A10 A(3,2,20) 108.6603 -DE/DX = 0.0 ! ! A11 A(3,2,21) 109.5259 -DE/DX = 0.0 ! ! A12 A(20,2,21) 105.9987 -DE/DX = 0.0 ! ! A13 A(2,3,4) 118.2346 -DE/DX = 0.0 ! ! A14 A(2,3,19) 120.8338 -DE/DX = 0.0 ! ! A15 A(4,3,19) 120.9313 -DE/DX = 0.0 ! ! A16 A(3,4,5) 117.3538 -DE/DX = 0.0 ! ! A17 A(3,4,12) 124.5315 -DE/DX = 0.0 ! ! A18 A(5,4,12) 118.0445 -DE/DX = 0.0 ! ! A19 A(4,5,6) 114.3742 -DE/DX = 0.0 ! ! A20 A(4,5,10) 107.7961 -DE/DX = 0.0 ! ! A21 A(4,5,11) 107.0855 -DE/DX = 0.0 ! ! A22 A(6,5,10) 109.1414 -DE/DX = 0.0 ! ! A23 A(6,5,11) 110.3308 -DE/DX = 0.0 ! ! A24 A(10,5,11) 107.8925 -DE/DX = 0.0 ! ! A25 A(5,6,7) 109.813 -DE/DX = 0.0 ! ! A26 A(5,6,8) 111.7607 -DE/DX = 0.0 ! ! A27 A(5,6,9) 110.2644 -DE/DX = 0.0 ! ! A28 A(7,6,8) 108.0174 -DE/DX = 0.0 ! ! A29 A(7,6,9) 108.152 -DE/DX = 0.0 ! ! A30 A(8,6,9) 108.7351 -DE/DX = 0.0 ! ! A31 A(4,12,13) 114.49 -DE/DX = 0.0 ! ! A32 A(4,12,17) 107.8077 -DE/DX = 0.0 ! ! A33 A(4,12,18) 109.0166 -DE/DX = 0.0 ! ! A34 A(13,12,17) 109.4477 -DE/DX = 0.0 ! ! A35 A(13,12,18) 109.6015 -DE/DX = 0.0 ! ! A36 A(17,12,18) 106.1348 -DE/DX = 0.0 ! ! A37 A(12,13,14) 110.0428 -DE/DX = 0.0 ! ! A38 A(12,13,15) 111.0836 -DE/DX = 0.0 ! ! A39 A(12,13,16) 111.5284 -DE/DX = 0.0 ! ! A40 A(14,13,15) 108.2691 -DE/DX = 0.0 ! ! A41 A(14,13,16) 107.7858 -DE/DX = 0.0 ! ! A42 A(15,13,16) 108.0061 -DE/DX = 0.0 ! ! D1 D(22,1,2,3) -179.1723 -DE/DX = 0.0 ! ! D2 D(22,1,2,20) -58.0778 -DE/DX = 0.0 ! ! D3 D(22,1,2,21) 58.3854 -DE/DX = 0.0 ! ! D4 D(23,1,2,3) -58.7148 -DE/DX = 0.0 ! ! D5 D(23,1,2,20) 62.3798 -DE/DX = 0.0 ! ! D6 D(23,1,2,21) 178.8429 -DE/DX = 0.0 ! ! D7 D(24,1,2,3) 60.5706 -DE/DX = 0.0 ! ! D8 D(24,1,2,20) -178.3348 -DE/DX = 0.0 ! ! D9 D(24,1,2,21) -61.8717 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -173.9268 -DE/DX = 0.0 ! ! D11 D(1,2,3,19) 6.25 -DE/DX = 0.0 ! ! D12 D(20,2,3,4) 64.2775 -DE/DX = 0.0 ! ! D13 D(20,2,3,19) -115.5457 -DE/DX = 0.0 ! ! D14 D(21,2,3,4) -51.0897 -DE/DX = 0.0 ! ! D15 D(21,2,3,19) 129.0871 -DE/DX = 0.0 ! ! D16 D(2,3,4,5) -179.0888 -DE/DX = 0.0 ! ! D17 D(2,3,4,12) -2.2038 -DE/DX = 0.0 ! ! D18 D(19,3,4,5) 0.7343 -DE/DX = 0.0 ! ! D19 D(19,3,4,12) 177.6192 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) -78.8875 -DE/DX = 0.0 ! ! D21 D(3,4,5,10) 42.6805 -DE/DX = 0.0 ! ! D22 D(3,4,5,11) 158.5441 -DE/DX = 0.0 ! ! D23 D(12,4,5,6) 104.02 -DE/DX = 0.0 ! ! D24 D(12,4,5,10) -134.412 -DE/DX = 0.0 ! ! D25 D(12,4,5,11) -18.5485 -DE/DX = 0.0 ! ! D26 D(3,4,12,13) 105.1662 -DE/DX = 0.0 ! ! D27 D(3,4,12,17) -132.7885 -DE/DX = 0.0 ! ! D28 D(3,4,12,18) -17.9895 -DE/DX = 0.0 ! ! D29 D(5,4,12,13) -77.9687 -DE/DX = 0.0 ! ! D30 D(5,4,12,17) 44.0766 -DE/DX = 0.0 ! ! D31 D(5,4,12,18) 158.8757 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) 179.5619 -DE/DX = 0.0 ! ! D33 D(4,5,6,8) -60.583 -DE/DX = 0.0 ! ! D34 D(4,5,6,9) 60.4835 -DE/DX = 0.0 ! ! D35 D(10,5,6,7) 58.736 -DE/DX = 0.0 ! ! D36 D(10,5,6,8) 178.591 -DE/DX = 0.0 ! ! D37 D(10,5,6,9) -60.3424 -DE/DX = 0.0 ! ! D38 D(11,5,6,7) -59.6509 -DE/DX = 0.0 ! ! D39 D(11,5,6,8) 60.2042 -DE/DX = 0.0 ! ! D40 D(11,5,6,9) -178.7293 -DE/DX = 0.0 ! ! D41 D(4,12,13,14) -179.0987 -DE/DX = 0.0 ! ! D42 D(4,12,13,15) -59.2124 -DE/DX = 0.0 ! ! D43 D(4,12,13,16) 61.3336 -DE/DX = 0.0 ! ! D44 D(17,12,13,14) 59.7548 -DE/DX = 0.0 ! ! D45 D(17,12,13,15) 179.6411 -DE/DX = 0.0 ! ! D46 D(17,12,13,16) -59.8129 -DE/DX = 0.0 ! ! D47 D(18,12,13,14) -56.2587 -DE/DX = 0.0 ! ! D48 D(18,12,13,15) 63.6277 -DE/DX = 0.0 ! ! D49 D(18,12,13,16) -175.8263 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.162631 -0.786734 0.346275 2 6 0 0.090136 -0.097160 1.705334 3 6 0 1.472850 0.117348 2.322723 4 7 0 1.543407 0.611681 3.598366 5 6 0 2.881266 0.829502 4.164855 6 6 0 3.565120 -0.439609 4.674161 7 1 0 4.553905 -0.194110 5.070676 8 1 0 2.990903 -0.917028 5.470604 9 1 0 3.693289 -1.152107 3.859673 10 1 0 3.501263 1.283861 3.390635 11 1 0 2.772516 1.553537 4.975627 12 6 0 0.385863 0.995270 4.403160 13 6 0 0.030040 0.005422 5.515040 14 1 0 -0.851934 0.353901 6.058740 15 1 0 -0.188565 -0.983189 5.105766 16 1 0 0.844655 -0.099528 6.233558 17 1 0 0.593329 1.976877 4.841602 18 1 0 -0.471578 1.131925 3.748147 19 8 0 2.489656 -0.143159 1.691282 20 1 0 -0.403168 0.875810 1.603719 21 1 0 -0.530746 -0.679743 2.392429 22 1 0 -0.840735 -0.908797 -0.068028 23 1 0 0.761699 -0.207113 -0.355505 24 1 0 0.624544 -1.771112 0.429451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525717 0.000000 3 C 2.537792 1.529405 0.000000 4 N 3.799764 2.489582 1.369893 0.000000 5 C 4.958301 3.833843 2.425747 1.469089 0.000000 6 C 5.516161 4.583309 3.196413 2.519895 1.528951 7 H 6.477227 5.591079 4.140188 3.446752 2.160096 8 H 5.854473 4.823265 3.644664 2.817352 2.183430 9 H 4.994298 4.328603 2.983971 2.793068 2.163167 10 H 4.970107 4.047623 2.572091 2.080428 1.090988 11 H 5.806830 4.540350 3.284763 2.072354 1.092430 12 C 4.436630 2.925597 2.506093 1.461075 2.512231 13 C 5.230796 3.811560 3.505012 2.516241 3.260613 14 H 5.912922 4.476951 4.406631 3.443479 4.213049 15 H 4.776473 3.525005 3.422982 2.795638 3.687143 16 H 5.966366 4.590656 3.966900 2.817501 3.048018 17 H 5.294433 3.793548 3.252100 2.076546 2.647473 18 H 3.956792 2.449337 2.615721 2.086444 3.392148 19 O 2.763743 2.400002 1.224940 2.258792 2.686632 20 H 2.159942 1.095602 2.147481 2.799560 4.165222 21 H 2.163092 1.094073 2.157454 2.724733 4.130513 22 H 1.092378 2.161039 3.481571 4.630165 5.898497 23 H 1.089650 2.170287 2.789968 4.112735 5.099097 24 H 1.090542 2.171540 2.805421 4.069894 5.080278 6 7 8 9 10 6 C 0.000000 7 H 1.093248 0.000000 8 H 1.091776 1.767917 0.000000 9 H 1.089712 1.767752 1.773050 0.000000 10 H 2.149853 2.472851 3.070937 2.488134 0.000000 11 H 2.166041 2.497328 2.529108 3.068173 1.765218 12 C 3.498570 4.385519 3.403315 3.980662 3.288497 13 C 3.660863 4.550014 3.101547 4.183241 4.265782 14 H 4.696497 5.522652 4.090056 5.269062 5.189792 15 H 3.817317 4.807795 3.201015 4.080450 4.657899 16 H 3.154093 3.888416 2.420079 3.854604 4.129594 17 H 3.833926 4.522369 3.810340 4.512702 3.322899 18 H 4.429690 5.363108 4.376510 4.751353 3.991788 19 O 3.184662 3.960306 3.890167 2.677430 2.438758 20 H 5.187028 6.143053 5.448558 5.097327 4.313254 21 H 4.694687 5.767367 4.683319 4.496488 4.594481 22 H 6.489996 7.484597 6.734832 6.003616 5.968505 23 H 5.762879 6.620003 6.278286 5.220629 4.874606 24 H 5.332678 6.282339 5.634034 4.644006 5.135853 11 12 13 14 15 11 H 0.000000 12 C 2.517041 0.000000 13 C 3.195122 1.530583 0.000000 14 H 3.968489 2.164357 1.093127 0.000000 15 H 3.901271 2.176677 1.092083 1.770884 0.000000 16 H 2.834019 2.181612 1.091275 1.764816 1.766442 17 H 2.223969 1.094909 2.158112 2.490836 3.072968 18 H 3.494083 1.087622 2.154656 2.467556 2.529216 19 O 3.707521 3.616109 4.548946 5.521592 4.420092 20 H 4.681245 2.910964 4.030344 4.507881 3.970676 21 H 4.750999 2.772883 3.245709 3.822750 2.751612 22 H 6.675112 5.012139 5.724045 6.255543 5.215266 23 H 5.963577 4.922588 5.919780 6.637853 5.597390 24 H 6.027835 4.847700 5.419660 6.195527 4.811433 16 17 18 19 20 16 H 0.000000 17 H 2.512402 0.000000 18 H 3.070214 1.744596 0.000000 19 O 4.831170 4.244423 3.824322 0.000000 20 H 4.893236 3.562196 2.160751 3.068289 0.000000 21 H 4.121001 3.784128 2.263540 3.146801 1.748738 22 H 6.573085 5.872659 4.343272 3.843550 2.484155 23 H 6.590464 5.639866 4.489315 2.679415 2.523529 24 H 6.044030 5.789255 4.543440 2.778685 3.072669 21 22 23 24 21 H 0.000000 22 H 2.490463 0.000000 23 H 3.073261 1.772794 0.000000 24 H 2.525680 1.771472 1.755295 0.000000 Stoichiometry C7H15NO Framework group C1[X(C7H15NO)] Deg. of freedom 66 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 3.202309 0.079537 -0.369814 2 6 0 1.860825 0.681507 0.037450 3 6 0 0.770688 -0.379882 0.192805 4 7 0 -0.511702 0.038389 0.431831 5 6 0 -1.539738 -0.997796 0.598225 6 6 0 -2.038117 -1.608336 -0.711947 7 1 0 -2.791549 -2.372136 -0.501853 8 1 0 -2.490917 -0.857165 -1.362093 9 1 0 -1.214150 -2.081869 -1.245159 10 1 0 -1.119657 -1.786890 1.223620 11 1 0 -2.369019 -0.542377 1.144385 12 6 0 -0.910534 1.434364 0.595924 13 6 0 -1.645459 2.029906 -0.607364 14 1 0 -1.894652 3.076487 -0.413723 15 1 0 -1.027161 1.985908 -1.506484 16 1 0 -2.576142 1.497932 -0.811606 17 1 0 -1.550632 1.497798 1.481971 18 1 0 -0.028599 2.031288 0.816822 19 8 0 1.038746 -1.572179 0.108838 20 1 0 1.965883 1.217716 0.987074 21 1 0 1.542658 1.427764 -0.696625 22 1 0 3.956722 0.864830 -0.456204 23 1 0 3.542161 -0.651591 0.363187 24 1 0 3.127162 -0.434796 -1.328509 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0609227 1.1634770 0.8429964 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.07899 -14.33853 -10.26322 -10.21669 -10.20215 Alpha occ. eigenvalues -- -10.17932 -10.17407 -10.15740 -10.15495 -1.03382 Alpha occ. eigenvalues -- -0.93452 -0.78446 -0.77290 -0.74371 -0.66380 Alpha occ. eigenvalues -- -0.64615 -0.61526 -0.53920 -0.50557 -0.48462 Alpha occ. eigenvalues -- -0.47195 -0.44944 -0.43903 -0.43177 -0.41942 Alpha occ. eigenvalues -- -0.40104 -0.39309 -0.37806 -0.37444 -0.36906 Alpha occ. eigenvalues -- -0.36577 -0.35409 -0.34740 -0.33751 -0.25149 Alpha occ. eigenvalues -- -0.24362 Alpha virt. eigenvalues -- -0.00769 0.00736 0.01274 0.01820 0.02560 Alpha virt. eigenvalues -- 0.03521 0.04214 0.04557 0.04984 0.05530 Alpha virt. eigenvalues -- 0.06781 0.07365 0.07688 0.08008 0.08053 Alpha virt. eigenvalues -- 0.08720 0.09462 0.09979 0.10956 0.11520 Alpha virt. eigenvalues -- 0.12124 0.12675 0.13613 0.13668 0.14251 Alpha virt. eigenvalues -- 0.15155 0.15607 0.16490 0.16718 0.17900 Alpha virt. eigenvalues -- 0.18620 0.19392 0.19750 0.20281 0.20635 Alpha virt. eigenvalues -- 0.20899 0.21276 0.22382 0.22905 0.23286 Alpha virt. eigenvalues -- 0.24114 0.24436 0.24992 0.25596 0.26465 Alpha virt. eigenvalues -- 0.27662 0.28382 0.28578 0.29462 0.30134 Alpha virt. eigenvalues -- 0.31147 0.31926 0.32212 0.33272 0.33949 Alpha virt. eigenvalues -- 0.34949 0.36738 0.38351 0.39587 0.39868 Alpha virt. eigenvalues -- 0.40605 0.41483 0.43866 0.45653 0.46647 Alpha virt. eigenvalues -- 0.48346 0.49701 0.49727 0.50426 0.51204 Alpha virt. eigenvalues -- 0.52230 0.53532 0.54429 0.55530 0.56322 Alpha virt. eigenvalues -- 0.57264 0.57740 0.59051 0.60773 0.61613 Alpha virt. eigenvalues -- 0.62495 0.62981 0.63522 0.64421 0.64910 Alpha virt. eigenvalues -- 0.65264 0.67412 0.67832 0.68742 0.68801 Alpha virt. eigenvalues -- 0.69971 0.70408 0.71617 0.73168 0.73539 Alpha virt. eigenvalues -- 0.74644 0.74734 0.76214 0.77214 0.79498 Alpha virt. eigenvalues -- 0.80133 0.81934 0.84911 0.87634 0.88207 Alpha virt. eigenvalues -- 0.90192 0.91290 0.92104 0.93819 0.95819 Alpha virt. eigenvalues -- 0.96406 0.97242 0.98866 1.00903 1.01911 Alpha virt. eigenvalues -- 1.05840 1.07080 1.10668 1.12130 1.13590 Alpha virt. eigenvalues -- 1.13743 1.14974 1.16920 1.17519 1.18425 Alpha virt. eigenvalues -- 1.20152 1.21147 1.23014 1.24354 1.25650 Alpha virt. eigenvalues -- 1.25924 1.27450 1.28817 1.29918 1.31740 Alpha virt. eigenvalues -- 1.33074 1.33938 1.36166 1.37021 1.40318 Alpha virt. eigenvalues -- 1.43788 1.45150 1.47181 1.47899 1.48431 Alpha virt. eigenvalues -- 1.49052 1.51974 1.57016 1.59351 1.65145 Alpha virt. eigenvalues -- 1.67620 1.68837 1.72011 1.74405 1.74714 Alpha virt. eigenvalues -- 1.75333 1.77324 1.77941 1.80076 1.81049 Alpha virt. eigenvalues -- 1.82071 1.86023 1.88070 1.89529 1.92717 Alpha virt. eigenvalues -- 1.94559 1.96635 2.01015 2.02778 2.04330 Alpha virt. eigenvalues -- 2.07702 2.13260 2.16646 2.17257 2.18789 Alpha virt. eigenvalues -- 2.19763 2.20850 2.21644 2.22221 2.24878 Alpha virt. eigenvalues -- 2.26366 2.29886 2.30892 2.32283 2.34609 Alpha virt. eigenvalues -- 2.35914 2.36643 2.36921 2.38142 2.39346 Alpha virt. eigenvalues -- 2.39668 2.41558 2.44222 2.44963 2.46515 Alpha virt. eigenvalues -- 2.48131 2.49857 2.52208 2.53315 2.62227 Alpha virt. eigenvalues -- 2.65504 2.65848 2.67828 2.68541 2.70257 Alpha virt. eigenvalues -- 2.71423 2.74203 2.78330 2.79213 2.81675 Alpha virt. eigenvalues -- 2.82253 2.84728 2.87547 2.89909 2.90691 Alpha virt. eigenvalues -- 2.97154 2.98556 3.03611 3.14573 3.19021 Alpha virt. eigenvalues -- 3.20632 3.22328 3.24472 3.26356 3.27056 Alpha virt. eigenvalues -- 3.27723 3.28631 3.29675 3.31763 3.32624 Alpha virt. eigenvalues -- 3.35461 3.36219 3.40481 3.42522 3.42611 Alpha virt. eigenvalues -- 3.44531 3.45191 3.46509 3.48353 3.50210 Alpha virt. eigenvalues -- 3.52691 3.53822 3.54167 3.55278 3.57212 Alpha virt. eigenvalues -- 3.60054 3.62144 3.62923 3.65712 3.67010 Alpha virt. eigenvalues -- 3.70234 3.71087 3.74114 3.78894 3.82297 Alpha virt. eigenvalues -- 3.87335 3.87539 3.93776 4.04769 4.08325 Alpha virt. eigenvalues -- 4.21386 4.22073 4.23464 4.23958 4.24592 Alpha virt. eigenvalues -- 4.25453 4.26848 4.27503 4.29069 4.35226 Alpha virt. eigenvalues -- 4.43083 4.47630 4.53532 5.02796 5.10611 Alpha virt. eigenvalues -- 5.10868 5.21518 5.22628 5.26795 5.44208 Alpha virt. eigenvalues -- 5.62423 5.85589 6.11196 6.87648 6.95649 Alpha virt. eigenvalues -- 7.09436 7.28691 7.33111 23.89639 23.92787 Alpha virt. eigenvalues -- 23.99148 24.02433 24.05025 24.06905 24.15726 Alpha virt. eigenvalues -- 35.62006 50.07802 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.264879 0.181240 -0.014752 -0.033461 0.004895 0.000805 2 C 0.181240 5.455534 -0.144294 -0.056916 -0.058369 -0.008591 3 C -0.014752 -0.144294 5.363498 0.292927 -0.099602 0.003569 4 N -0.033461 -0.056916 0.292927 6.567445 0.201521 -0.004095 5 C 0.004895 -0.058369 -0.099602 0.201521 5.286346 0.095865 6 C 0.000805 -0.008591 0.003569 -0.004095 0.095865 5.174166 7 H -0.000031 0.000294 -0.000415 0.012597 -0.037068 0.398262 8 H 0.000478 0.000664 -0.001869 -0.001719 -0.027705 0.409871 9 H -0.000224 0.002801 0.004352 -0.002271 -0.068139 0.447795 10 H 0.000608 0.007588 0.017507 -0.057824 0.435853 -0.050771 11 H -0.000030 0.002931 0.010115 -0.051057 0.402341 -0.044939 12 C -0.039061 0.036000 -0.081527 0.242424 -0.089046 0.039526 13 C -0.003406 -0.012985 -0.014918 -0.055459 0.058524 -0.051579 14 H -0.000255 0.002252 -0.003577 0.007453 -0.007751 0.003756 15 H 0.002179 -0.002447 0.005924 0.005088 0.003214 -0.003108 16 H -0.000216 -0.000857 0.001349 0.001272 0.012191 -0.008250 17 H 0.000953 0.006391 0.006412 -0.034606 -0.029648 0.007325 18 H 0.004295 0.011045 -0.008210 -0.041764 0.006425 -0.002775 19 O -0.038816 -0.021350 0.334080 -0.035839 0.037457 -0.041650 20 H -0.015213 0.397706 -0.032797 0.010967 0.002458 -0.000975 21 H -0.032963 0.411685 -0.046755 0.000569 -0.005514 0.004417 22 H 0.367994 -0.022727 0.023836 0.000677 0.000301 -0.000075 23 H 0.452484 -0.076088 0.005138 -0.001348 -0.000679 0.000561 24 H 0.440747 -0.056429 -0.006149 -0.000113 0.000089 -0.000276 7 8 9 10 11 12 1 C -0.000031 0.000478 -0.000224 0.000608 -0.000030 -0.039061 2 C 0.000294 0.000664 0.002801 0.007588 0.002931 0.036000 3 C -0.000415 -0.001869 0.004352 0.017507 0.010115 -0.081527 4 N 0.012597 -0.001719 -0.002271 -0.057824 -0.051057 0.242424 5 C -0.037068 -0.027705 -0.068139 0.435853 0.402341 -0.089046 6 C 0.398262 0.409871 0.447795 -0.050771 -0.044939 0.039526 7 H 0.574228 -0.030449 -0.025546 -0.003543 -0.003101 -0.001032 8 H -0.030449 0.588508 -0.031699 0.007234 -0.007358 -0.007586 9 H -0.025546 -0.031699 0.517695 -0.005209 0.006699 0.002707 10 H -0.003543 0.007234 -0.005209 0.566763 -0.031866 -0.013856 11 H -0.003101 -0.007358 0.006699 -0.031866 0.613154 0.004667 12 C -0.001032 -0.007586 0.002707 -0.013856 0.004667 5.322266 13 C 0.002043 -0.002419 0.000036 -0.002229 -0.003701 0.115239 14 H -0.000011 0.000209 -0.000021 0.000055 -0.000019 -0.022874 15 H 0.000014 0.000124 0.000006 0.000023 0.000091 -0.068697 16 H 0.000096 0.001214 0.000060 -0.000015 -0.000264 -0.047312 17 H 0.000075 0.000167 -0.000034 0.002882 0.006654 0.404186 18 H 0.000039 -0.000130 0.000026 -0.000357 0.001311 0.407674 19 O 0.000452 0.001493 -0.001106 -0.001036 0.002553 0.019078 20 H 0.000001 0.000006 0.000006 0.000122 0.000029 -0.032009 21 H -0.000006 -0.000052 -0.000003 -0.000089 -0.000037 0.020682 22 H 0.000000 -0.000000 -0.000001 -0.000001 -0.000001 0.002347 23 H -0.000000 -0.000001 -0.000002 -0.000012 -0.000001 -0.000425 24 H 0.000000 0.000001 0.000008 0.000013 0.000001 -0.002258 13 14 15 16 17 18 1 C -0.003406 -0.000255 0.002179 -0.000216 0.000953 0.004295 2 C -0.012985 0.002252 -0.002447 -0.000857 0.006391 0.011045 3 C -0.014918 -0.003577 0.005924 0.001349 0.006412 -0.008210 4 N -0.055459 0.007453 0.005088 0.001272 -0.034606 -0.041764 5 C 0.058524 -0.007751 0.003214 0.012191 -0.029648 0.006425 6 C -0.051579 0.003756 -0.003108 -0.008250 0.007325 -0.002775 7 H 0.002043 -0.000011 0.000014 0.000096 0.000075 0.000039 8 H -0.002419 0.000209 0.000124 0.001214 0.000167 -0.000130 9 H 0.000036 -0.000021 0.000006 0.000060 -0.000034 0.000026 10 H -0.002229 0.000055 0.000023 -0.000015 0.002882 -0.000357 11 H -0.003701 -0.000019 0.000091 -0.000264 0.006654 0.001311 12 C 0.115239 -0.022874 -0.068697 -0.047312 0.404186 0.407674 13 C 5.190285 0.396447 0.435301 0.418959 -0.055524 -0.043373 14 H 0.396447 0.565586 -0.026867 -0.028675 -0.001745 -0.003952 15 H 0.435301 -0.026867 0.556558 -0.032730 0.007411 -0.005714 16 H 0.418959 -0.028675 -0.032730 0.562593 -0.007670 0.007180 17 H -0.055524 -0.001745 0.007411 -0.007670 0.605793 -0.029298 18 H -0.043373 -0.003952 -0.005714 0.007180 -0.029298 0.585505 19 O 0.002368 -0.000034 0.000002 0.000098 0.000332 0.000242 20 H 0.007935 0.000050 0.000014 -0.000017 0.000621 0.003373 21 H -0.006121 -0.000241 0.001943 -0.000082 0.000223 -0.007118 22 H 0.000098 -0.000001 -0.000001 -0.000000 -0.000003 0.000006 23 H -0.000140 -0.000000 0.000003 0.000000 0.000003 -0.000028 24 H 0.000567 0.000001 -0.000005 -0.000001 0.000004 0.000051 19 20 21 22 23 24 1 C -0.038816 -0.015213 -0.032963 0.367994 0.452484 0.440747 2 C -0.021350 0.397706 0.411685 -0.022727 -0.076088 -0.056429 3 C 0.334080 -0.032797 -0.046755 0.023836 0.005138 -0.006149 4 N -0.035839 0.010967 0.000569 0.000677 -0.001348 -0.000113 5 C 0.037457 0.002458 -0.005514 0.000301 -0.000679 0.000089 6 C -0.041650 -0.000975 0.004417 -0.000075 0.000561 -0.000276 7 H 0.000452 0.000001 -0.000006 0.000000 -0.000000 0.000000 8 H 0.001493 0.000006 -0.000052 -0.000000 -0.000001 0.000001 9 H -0.001106 0.000006 -0.000003 -0.000001 -0.000002 0.000008 10 H -0.001036 0.000122 -0.000089 -0.000001 -0.000012 0.000013 11 H 0.002553 0.000029 -0.000037 -0.000001 -0.000001 0.000001 12 C 0.019078 -0.032009 0.020682 0.002347 -0.000425 -0.002258 13 C 0.002368 0.007935 -0.006121 0.000098 -0.000140 0.000567 14 H -0.000034 0.000050 -0.000241 -0.000001 -0.000000 0.000001 15 H 0.000002 0.000014 0.001943 -0.000001 0.000003 -0.000005 16 H 0.000098 -0.000017 -0.000082 -0.000000 0.000000 -0.000001 17 H 0.000332 0.000621 0.000223 -0.000003 0.000003 0.000004 18 H 0.000242 0.003373 -0.007118 0.000006 -0.000028 0.000051 19 O 8.269019 -0.003049 -0.000131 0.001677 -0.003629 -0.003231 20 H -0.003049 0.593309 -0.046005 -0.005528 -0.005997 0.007749 21 H -0.000131 -0.046005 0.598205 -0.005572 0.007609 -0.006420 22 H 0.001677 -0.005528 -0.005572 0.589495 -0.030619 -0.031297 23 H -0.003629 -0.005997 0.007609 -0.030619 0.543059 -0.026441 24 H -0.003231 0.007749 -0.006420 -0.031297 -0.026441 0.554796 Mulliken charges: 1 1 C -0.543128 2 C -0.055078 3 C 0.386159 4 N 0.033531 5 C -0.123957 6 C -0.368835 7 H 0.113102 8 H 0.101019 9 H 0.152065 10 H 0.128161 11 H 0.091829 12 C -0.211112 13 C -0.375945 14 H 0.120214 15 H 0.121676 16 H 0.121078 17 H 0.109095 18 H 0.115547 19 O -0.518980 20 H 0.117244 21 H 0.111775 22 H 0.109392 23 H 0.136553 24 H 0.128594 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.168589 2 C 0.173942 3 C 0.386159 4 N 0.033531 5 C 0.096033 6 C -0.002649 12 C 0.013529 13 C -0.012978 19 O -0.518980 Electronic spatial extent (au): = 1516.1223 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7784 Y= 3.2924 Z= 0.4011 Tot= 3.7635 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.6579 YY= -61.0577 ZZ= -57.6270 XY= 3.8710 XZ= -0.8759 YZ= 0.4092 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7897 YY= -2.6102 ZZ= 0.8205 XY= 3.8710 XZ= -0.8759 YZ= 0.4092 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.8399 YYY= 7.2740 ZZZ= 2.0427 XYY= -8.2535 XXY= 2.2241 XXZ= 3.5792 XZZ= 1.6119 YZZ= -1.2998 YYZ= 1.8033 XYZ= 0.6990 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1241.3352 YYYY= -664.9927 ZZZZ= -198.8076 XXXY= 2.6531 XXXZ= -1.8566 YYYX= 7.7957 YYYZ= 1.8559 ZZZX= -3.4293 ZZZY= 0.0600 XXYY= -317.5814 XXZZ= -239.1190 YYZZ= -142.5520 XXYZ= -0.6301 YYXZ= -3.8145 ZZXY= -3.0899 N-N= 4.876891539561D+02 E-N=-1.919794227574D+03 KE= 4.040961316066D+02 B after Tr= -0.111770 0.389505 -0.050282 Rot= 0.998935 -0.044687 -0.007601 -0.008644 Ang= -5.29 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 N,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 H,6,B6,5,A5,4,D4,0 H,6,B7,5,A6,4,D5,0 H,6,B8,5,A7,4,D6,0 H,5,B9,6,A8,7,D7,0 H,5,B10,6,A9,7,D8,0 C,4,B11,5,A10,6,D9,0 C,12,B12,4,A11,5,D10,0 H,13,B13,12,A12,4,D11,0 H,13,B14,12,A13,4,D12,0 H,13,B15,12,A14,4,D13,0 H,12,B16,13,A15,14,D14,0 H,12,B17,13,A16,14,D15,0 O,3,B18,2,A17,1,D16,0 H,2,B19,1,A18,3,D17,0 H,2,B20,1,A19,3,D18,0 H,1,B21,2,A20,3,D19,0 H,1,B22,2,A21,3,D20,0 H,1,B23,2,A22,3,D21,0 Variables: B1=1.52571661 B2=1.52940499 B3=1.36989317 B4=1.46908938 B5=1.52895104 B6=1.09324752 B7=1.09177644 B8=1.0897115 B9=1.09098846 B10=1.09243048 B11=1.46107507 B12=1.53058333 B13=1.09312697 B14=1.09208296 B15=1.09127498 B16=1.09490947 B17=1.08762238 B18=1.22493988 B19=1.09560246 B20=1.09407344 B21=1.09237771 B22=1.0896501 B23=1.09054197 A1=112.33478867 A2=118.23461724 A3=117.35379158 A4=114.37417287 A5=109.81304056 A6=111.76065646 A7=110.26439756 A8=109.14139823 A9=110.33078129 A10=118.0445465 A11=114.48995982 A12=110.04277593 A13=111.08357508 A14=111.52837128 A15=109.44768925 A16=109.60151316 A17=120.83381525 A18=109.88631867 A19=110.22528434 A20=110.16337256 A21=111.06323901 A22=111.10968954 D1=-173.92679761 D2=-179.08876391 D3=-78.88745481 D4=179.56188583 D5=-60.58304343 D6=60.48348859 D7=58.73596081 D8=-59.65089768 D9=104.02000064 D10=-77.96867558 D11=-179.09872221 D12=-59.21235813 D13=61.33363811 D14=59.75477483 D15=-56.25869876 D16=6.2499709 D17=121.09455319 D18=-122.44232572 D19=-179.17231414 D20=-58.71475577 D21=60.5706422 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C7H15N1O1\ESSELMAN\23-J an-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C7H15ON N,N-diethylpropami de C1\\0,1\C,0.1626309747,-0.7867338632,0.3462745537\C,0.0901360826,-0 .0971596215,1.7053341692\C,1.47284952,0.1173483592,2.3227234343\N,1.54 34066371,0.6116813902,3.5983659567\C,2.8812661755,0.8295015568,4.16485 49973\C,3.5651200599,-0.4396093136,4.6741611505\H,4.5539050655,-0.1941 096611,5.0706763033\H,2.9909025554,-0.9170280896,5.4706040932\H,3.6932 892328,-1.1521070234,3.8596730659\H,3.501263463,1.28386146,3.390635224 4\H,2.772516491,1.5535366947,4.9756268434\C,0.3858631331,0.995269674,4 .4031599847\C,0.0300401351,0.0054217991,5.5150397031\H,-0.8519344517,0 .3539006346,6.0587398998\H,-0.1885645719,-0.9831894645,5.1057660136\H, 0.8446551185,-0.0995278735,6.2335583671\H,0.5933289441,1.9768769867,4. 8416024172\H,-0.4715779914,1.1319246862,3.748146569\O,2.4896558524,-0. 143159156,1.6912818828\H,-0.4031684817,0.8758099235,1.603719154\H,-0.5 307457333,-0.679742979,2.3924288468\H,-0.8407349831,-0.9087971387,-0.0 68027709\H,0.7616988083,-0.2071131485,-0.355505256\H,0.6245436701,-1.7 711118957,0.42945116\\Version=ES64L-G16RevC.01\State=1-A\HF=-405.90228 06\RMSD=4.063e-09\RMSF=1.881e-06\Dipole=-0.9580943,0.4161899,1.0493856 \Quadrupole=0.3535388,0.7696111,-1.1231499,0.5958553,3.2190933,0.21637 4\PG=C01 [X(C7H15N1O1)]\\@ The archive entry for this job was punched. THE PROMISED LAND ALWAYS LIES ON THE OTHER SIDE OF A WILDERNESS. -- HAVELOCK ELLIS Job cpu time: 0 days 3 hours 26 minutes 34.5 seconds. Elapsed time: 0 days 3 hours 27 minutes 19.2 seconds. File lengths (MBytes): RWF= 72 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 23 00:29:49 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/199662/Gau-1694600.chk" ------------------------------- C7H15ON N,N-diethylpropamide C1 ------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.1626309747,-0.7867338632,0.3462745537 C,0,0.0901360826,-0.0971596215,1.7053341692 C,0,1.47284952,0.1173483592,2.3227234343 N,0,1.5434066371,0.6116813902,3.5983659567 C,0,2.8812661755,0.8295015568,4.1648549973 C,0,3.5651200599,-0.4396093136,4.6741611505 H,0,4.5539050655,-0.1941096611,5.0706763033 H,0,2.9909025554,-0.9170280896,5.4706040932 H,0,3.6932892328,-1.1521070234,3.8596730659 H,0,3.501263463,1.28386146,3.3906352244 H,0,2.772516491,1.5535366947,4.9756268434 C,0,0.3858631331,0.995269674,4.4031599847 C,0,0.0300401351,0.0054217991,5.5150397031 H,0,-0.8519344517,0.3539006346,6.0587398998 H,0,-0.1885645719,-0.9831894645,5.1057660136 H,0,0.8446551185,-0.0995278735,6.2335583671 H,0,0.5933289441,1.9768769867,4.8416024172 H,0,-0.4715779914,1.1319246862,3.748146569 O,0,2.4896558524,-0.143159156,1.6912818828 H,0,-0.4031684817,0.8758099235,1.603719154 H,0,-0.5307457333,-0.679742979,2.3924288468 H,0,-0.8407349831,-0.9087971387,-0.068027709 H,0,0.7616988083,-0.2071131485,-0.355505256 H,0,0.6245436701,-1.7711118957,0.42945116 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5257 calculate D2E/DX2 analytically ! ! R2 R(1,22) 1.0924 calculate D2E/DX2 analytically ! ! R3 R(1,23) 1.0897 calculate D2E/DX2 analytically ! ! R4 R(1,24) 1.0905 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5294 calculate D2E/DX2 analytically ! ! R6 R(2,20) 1.0956 calculate D2E/DX2 analytically ! ! R7 R(2,21) 1.0941 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3699 calculate D2E/DX2 analytically ! ! R9 R(3,19) 1.2249 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.4691 calculate D2E/DX2 analytically ! ! R11 R(4,12) 1.4611 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.529 calculate D2E/DX2 analytically ! ! R13 R(5,10) 1.091 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.0924 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.0932 calculate D2E/DX2 analytically ! ! R16 R(6,8) 1.0918 calculate D2E/DX2 analytically ! ! R17 R(6,9) 1.0897 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.5306 calculate D2E/DX2 analytically ! ! R19 R(12,17) 1.0949 calculate D2E/DX2 analytically ! ! R20 R(12,18) 1.0876 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.0931 calculate D2E/DX2 analytically ! ! R22 R(13,15) 1.0921 calculate D2E/DX2 analytically ! ! R23 R(13,16) 1.0913 calculate D2E/DX2 analytically ! ! A1 A(2,1,22) 110.1634 calculate D2E/DX2 analytically ! ! A2 A(2,1,23) 111.0632 calculate D2E/DX2 analytically ! ! A3 A(2,1,24) 111.1097 calculate D2E/DX2 analytically ! ! A4 A(22,1,23) 108.6724 calculate D2E/DX2 analytically ! ! A5 A(22,1,24) 108.4884 calculate D2E/DX2 analytically ! ! A6 A(23,1,24) 107.2418 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.3348 calculate D2E/DX2 analytically ! ! A8 A(1,2,20) 109.8863 calculate D2E/DX2 analytically ! ! A9 A(1,2,21) 110.2253 calculate D2E/DX2 analytically ! ! A10 A(3,2,20) 108.6603 calculate D2E/DX2 analytically ! ! A11 A(3,2,21) 109.5259 calculate D2E/DX2 analytically ! ! A12 A(20,2,21) 105.9987 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 118.2346 calculate D2E/DX2 analytically ! ! A14 A(2,3,19) 120.8338 calculate D2E/DX2 analytically ! ! A15 A(4,3,19) 120.9313 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 117.3538 calculate D2E/DX2 analytically ! ! A17 A(3,4,12) 124.5315 calculate D2E/DX2 analytically ! ! A18 A(5,4,12) 118.0445 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 114.3742 calculate D2E/DX2 analytically ! ! A20 A(4,5,10) 107.7961 calculate D2E/DX2 analytically ! ! A21 A(4,5,11) 107.0855 calculate D2E/DX2 analytically ! ! A22 A(6,5,10) 109.1414 calculate D2E/DX2 analytically ! ! A23 A(6,5,11) 110.3308 calculate D2E/DX2 analytically ! ! A24 A(10,5,11) 107.8925 calculate D2E/DX2 analytically ! ! A25 A(5,6,7) 109.813 calculate D2E/DX2 analytically ! ! A26 A(5,6,8) 111.7607 calculate D2E/DX2 analytically ! ! A27 A(5,6,9) 110.2644 calculate D2E/DX2 analytically ! ! A28 A(7,6,8) 108.0174 calculate D2E/DX2 analytically ! ! A29 A(7,6,9) 108.152 calculate D2E/DX2 analytically ! ! A30 A(8,6,9) 108.7351 calculate D2E/DX2 analytically ! ! A31 A(4,12,13) 114.49 calculate D2E/DX2 analytically ! ! A32 A(4,12,17) 107.8077 calculate D2E/DX2 analytically ! ! A33 A(4,12,18) 109.0166 calculate D2E/DX2 analytically ! ! A34 A(13,12,17) 109.4477 calculate D2E/DX2 analytically ! ! A35 A(13,12,18) 109.6015 calculate D2E/DX2 analytically ! ! A36 A(17,12,18) 106.1348 calculate D2E/DX2 analytically ! ! A37 A(12,13,14) 110.0428 calculate D2E/DX2 analytically ! ! A38 A(12,13,15) 111.0836 calculate D2E/DX2 analytically ! ! A39 A(12,13,16) 111.5284 calculate D2E/DX2 analytically ! ! A40 A(14,13,15) 108.2691 calculate D2E/DX2 analytically ! ! A41 A(14,13,16) 107.7858 calculate D2E/DX2 analytically ! ! A42 A(15,13,16) 108.0061 calculate D2E/DX2 analytically ! ! D1 D(22,1,2,3) -179.1723 calculate D2E/DX2 analytically ! ! D2 D(22,1,2,20) -58.0778 calculate D2E/DX2 analytically ! ! D3 D(22,1,2,21) 58.3854 calculate D2E/DX2 analytically ! ! D4 D(23,1,2,3) -58.7148 calculate D2E/DX2 analytically ! ! D5 D(23,1,2,20) 62.3798 calculate D2E/DX2 analytically ! ! D6 D(23,1,2,21) 178.8429 calculate D2E/DX2 analytically ! ! D7 D(24,1,2,3) 60.5706 calculate D2E/DX2 analytically ! ! D8 D(24,1,2,20) -178.3348 calculate D2E/DX2 analytically ! ! D9 D(24,1,2,21) -61.8717 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -173.9268 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,19) 6.25 calculate D2E/DX2 analytically ! ! D12 D(20,2,3,4) 64.2775 calculate D2E/DX2 analytically ! ! D13 D(20,2,3,19) -115.5457 calculate D2E/DX2 analytically ! ! D14 D(21,2,3,4) -51.0897 calculate D2E/DX2 analytically ! ! D15 D(21,2,3,19) 129.0871 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,5) -179.0888 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,12) -2.2038 calculate D2E/DX2 analytically ! ! D18 D(19,3,4,5) 0.7343 calculate D2E/DX2 analytically ! ! D19 D(19,3,4,12) 177.6192 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) -78.8875 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,10) 42.6805 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,11) 158.5441 calculate D2E/DX2 analytically ! ! D23 D(12,4,5,6) 104.02 calculate D2E/DX2 analytically ! ! D24 D(12,4,5,10) -134.412 calculate D2E/DX2 analytically ! ! D25 D(12,4,5,11) -18.5485 calculate D2E/DX2 analytically ! ! D26 D(3,4,12,13) 105.1662 calculate D2E/DX2 analytically ! ! D27 D(3,4,12,17) -132.7885 calculate D2E/DX2 analytically ! ! D28 D(3,4,12,18) -17.9895 calculate D2E/DX2 analytically ! ! D29 D(5,4,12,13) -77.9687 calculate D2E/DX2 analytically ! ! D30 D(5,4,12,17) 44.0766 calculate D2E/DX2 analytically ! ! D31 D(5,4,12,18) 158.8757 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,7) 179.5619 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,8) -60.583 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,9) 60.4835 calculate D2E/DX2 analytically ! ! D35 D(10,5,6,7) 58.736 calculate D2E/DX2 analytically ! ! D36 D(10,5,6,8) 178.591 calculate D2E/DX2 analytically ! ! D37 D(10,5,6,9) -60.3424 calculate D2E/DX2 analytically ! ! D38 D(11,5,6,7) -59.6509 calculate D2E/DX2 analytically ! ! D39 D(11,5,6,8) 60.2042 calculate D2E/DX2 analytically ! ! D40 D(11,5,6,9) -178.7293 calculate D2E/DX2 analytically ! ! D41 D(4,12,13,14) -179.0987 calculate D2E/DX2 analytically ! ! D42 D(4,12,13,15) -59.2124 calculate D2E/DX2 analytically ! ! D43 D(4,12,13,16) 61.3336 calculate D2E/DX2 analytically ! ! D44 D(17,12,13,14) 59.7548 calculate D2E/DX2 analytically ! ! D45 D(17,12,13,15) 179.6411 calculate D2E/DX2 analytically ! ! D46 D(17,12,13,16) -59.8129 calculate D2E/DX2 analytically ! ! D47 D(18,12,13,14) -56.2587 calculate D2E/DX2 analytically ! ! D48 D(18,12,13,15) 63.6277 calculate D2E/DX2 analytically ! ! D49 D(18,12,13,16) -175.8263 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.162631 -0.786734 0.346275 2 6 0 0.090136 -0.097160 1.705334 3 6 0 1.472850 0.117348 2.322723 4 7 0 1.543407 0.611681 3.598366 5 6 0 2.881266 0.829502 4.164855 6 6 0 3.565120 -0.439609 4.674161 7 1 0 4.553905 -0.194110 5.070676 8 1 0 2.990903 -0.917028 5.470604 9 1 0 3.693289 -1.152107 3.859673 10 1 0 3.501263 1.283861 3.390635 11 1 0 2.772516 1.553537 4.975627 12 6 0 0.385863 0.995270 4.403160 13 6 0 0.030040 0.005422 5.515040 14 1 0 -0.851934 0.353901 6.058740 15 1 0 -0.188565 -0.983189 5.105766 16 1 0 0.844655 -0.099528 6.233558 17 1 0 0.593329 1.976877 4.841602 18 1 0 -0.471578 1.131925 3.748147 19 8 0 2.489656 -0.143159 1.691282 20 1 0 -0.403168 0.875810 1.603719 21 1 0 -0.530746 -0.679743 2.392429 22 1 0 -0.840735 -0.908797 -0.068028 23 1 0 0.761699 -0.207113 -0.355505 24 1 0 0.624544 -1.771112 0.429451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525717 0.000000 3 C 2.537792 1.529405 0.000000 4 N 3.799764 2.489582 1.369893 0.000000 5 C 4.958301 3.833843 2.425747 1.469089 0.000000 6 C 5.516161 4.583309 3.196413 2.519895 1.528951 7 H 6.477227 5.591079 4.140188 3.446752 2.160096 8 H 5.854473 4.823265 3.644664 2.817352 2.183430 9 H 4.994298 4.328603 2.983971 2.793068 2.163167 10 H 4.970107 4.047623 2.572091 2.080428 1.090988 11 H 5.806830 4.540350 3.284763 2.072354 1.092430 12 C 4.436630 2.925597 2.506093 1.461075 2.512231 13 C 5.230796 3.811560 3.505012 2.516241 3.260613 14 H 5.912922 4.476951 4.406631 3.443479 4.213049 15 H 4.776473 3.525005 3.422982 2.795638 3.687143 16 H 5.966366 4.590656 3.966900 2.817501 3.048018 17 H 5.294433 3.793548 3.252100 2.076546 2.647473 18 H 3.956792 2.449337 2.615721 2.086444 3.392148 19 O 2.763743 2.400002 1.224940 2.258792 2.686632 20 H 2.159942 1.095602 2.147481 2.799560 4.165222 21 H 2.163092 1.094073 2.157454 2.724733 4.130513 22 H 1.092378 2.161039 3.481571 4.630165 5.898497 23 H 1.089650 2.170287 2.789968 4.112735 5.099097 24 H 1.090542 2.171540 2.805421 4.069894 5.080278 6 7 8 9 10 6 C 0.000000 7 H 1.093248 0.000000 8 H 1.091776 1.767917 0.000000 9 H 1.089712 1.767752 1.773050 0.000000 10 H 2.149853 2.472851 3.070937 2.488134 0.000000 11 H 2.166041 2.497328 2.529108 3.068173 1.765218 12 C 3.498570 4.385519 3.403315 3.980662 3.288497 13 C 3.660863 4.550014 3.101547 4.183241 4.265782 14 H 4.696497 5.522652 4.090056 5.269062 5.189792 15 H 3.817317 4.807795 3.201015 4.080450 4.657899 16 H 3.154093 3.888416 2.420079 3.854604 4.129594 17 H 3.833926 4.522369 3.810340 4.512702 3.322899 18 H 4.429690 5.363108 4.376510 4.751353 3.991788 19 O 3.184662 3.960306 3.890167 2.677430 2.438758 20 H 5.187028 6.143053 5.448558 5.097327 4.313254 21 H 4.694687 5.767367 4.683319 4.496488 4.594481 22 H 6.489996 7.484597 6.734832 6.003616 5.968505 23 H 5.762879 6.620003 6.278286 5.220629 4.874606 24 H 5.332678 6.282339 5.634034 4.644006 5.135853 11 12 13 14 15 11 H 0.000000 12 C 2.517041 0.000000 13 C 3.195122 1.530583 0.000000 14 H 3.968489 2.164357 1.093127 0.000000 15 H 3.901271 2.176677 1.092083 1.770884 0.000000 16 H 2.834019 2.181612 1.091275 1.764816 1.766442 17 H 2.223969 1.094909 2.158112 2.490836 3.072968 18 H 3.494083 1.087622 2.154656 2.467556 2.529216 19 O 3.707521 3.616109 4.548946 5.521592 4.420092 20 H 4.681245 2.910964 4.030344 4.507881 3.970676 21 H 4.750999 2.772883 3.245709 3.822750 2.751612 22 H 6.675112 5.012139 5.724045 6.255543 5.215266 23 H 5.963577 4.922588 5.919780 6.637853 5.597390 24 H 6.027835 4.847700 5.419660 6.195527 4.811433 16 17 18 19 20 16 H 0.000000 17 H 2.512402 0.000000 18 H 3.070214 1.744596 0.000000 19 O 4.831170 4.244423 3.824322 0.000000 20 H 4.893236 3.562196 2.160751 3.068289 0.000000 21 H 4.121001 3.784128 2.263540 3.146801 1.748738 22 H 6.573085 5.872659 4.343272 3.843550 2.484155 23 H 6.590464 5.639866 4.489315 2.679415 2.523529 24 H 6.044030 5.789255 4.543440 2.778685 3.072669 21 22 23 24 21 H 0.000000 22 H 2.490463 0.000000 23 H 3.073261 1.772794 0.000000 24 H 2.525680 1.771472 1.755295 0.000000 Stoichiometry C7H15NO Framework group C1[X(C7H15NO)] Deg. of freedom 66 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 3.202309 0.079537 -0.369814 2 6 0 1.860825 0.681507 0.037450 3 6 0 0.770688 -0.379882 0.192805 4 7 0 -0.511702 0.038389 0.431831 5 6 0 -1.539738 -0.997796 0.598225 6 6 0 -2.038117 -1.608336 -0.711947 7 1 0 -2.791549 -2.372136 -0.501853 8 1 0 -2.490917 -0.857165 -1.362093 9 1 0 -1.214150 -2.081869 -1.245159 10 1 0 -1.119657 -1.786890 1.223620 11 1 0 -2.369019 -0.542377 1.144385 12 6 0 -0.910534 1.434364 0.595924 13 6 0 -1.645459 2.029906 -0.607364 14 1 0 -1.894652 3.076487 -0.413723 15 1 0 -1.027161 1.985908 -1.506484 16 1 0 -2.576142 1.497932 -0.811606 17 1 0 -1.550632 1.497798 1.481971 18 1 0 -0.028599 2.031288 0.816822 19 8 0 1.038746 -1.572179 0.108838 20 1 0 1.965883 1.217716 0.987074 21 1 0 1.542658 1.427764 -0.696625 22 1 0 3.956722 0.864830 -0.456204 23 1 0 3.542161 -0.651591 0.363187 24 1 0 3.127162 -0.434796 -1.328509 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0609227 1.1634770 0.8429964 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 351 symmetry adapted cartesian basis functions of A symmetry. There are 333 symmetry adapted basis functions of A symmetry. 333 basis functions, 498 primitive gaussians, 351 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 487.6891539561 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 333 RedAO= T EigKep= 1.88D-05 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199662/Gau-1694600.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -405.902280616 A.U. after 1 cycles NFock= 1 Conv=0.20D-08 -V/T= 2.0045 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 333 NBasis= 333 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 333 NOA= 36 NOB= 36 NVA= 297 NVB= 297 **** Warning!!: The largest alpha MO coefficient is 0.60093636D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 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=111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.43D-14 1.33D-09 XBig12= 7.19D+01 2.48D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.43D-14 1.33D-09 XBig12= 1.29D+01 8.86D-01. 72 vectors produced by pass 2 Test12= 1.43D-14 1.33D-09 XBig12= 1.89D-01 4.98D-02. 72 vectors produced by pass 3 Test12= 1.43D-14 1.33D-09 XBig12= 4.43D-04 2.40D-03. 72 vectors produced by pass 4 Test12= 1.43D-14 1.33D-09 XBig12= 6.03D-07 1.02D-04. 40 vectors produced by pass 5 Test12= 1.43D-14 1.33D-09 XBig12= 6.15D-10 2.04D-06. 9 vectors produced by pass 6 Test12= 1.43D-14 1.33D-09 XBig12= 5.44D-13 6.02D-08. 2 vectors produced by pass 7 Test12= 1.43D-14 1.33D-09 XBig12= 4.94D-16 2.55D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 411 with 75 vectors. Isotropic polarizability for W= 0.000000 97.58 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.07899 -14.33853 -10.26322 -10.21669 -10.20215 Alpha occ. eigenvalues -- -10.17932 -10.17407 -10.15740 -10.15495 -1.03382 Alpha occ. eigenvalues -- -0.93452 -0.78446 -0.77290 -0.74371 -0.66380 Alpha occ. eigenvalues -- -0.64615 -0.61526 -0.53920 -0.50557 -0.48462 Alpha occ. eigenvalues -- -0.47195 -0.44944 -0.43903 -0.43177 -0.41942 Alpha occ. eigenvalues -- -0.40104 -0.39309 -0.37806 -0.37444 -0.36906 Alpha occ. eigenvalues -- -0.36577 -0.35409 -0.34740 -0.33751 -0.25149 Alpha occ. eigenvalues -- -0.24362 Alpha virt. eigenvalues -- -0.00769 0.00736 0.01274 0.01820 0.02560 Alpha virt. eigenvalues -- 0.03521 0.04214 0.04557 0.04984 0.05530 Alpha virt. eigenvalues -- 0.06781 0.07365 0.07688 0.08008 0.08053 Alpha virt. eigenvalues -- 0.08720 0.09462 0.09979 0.10956 0.11520 Alpha virt. eigenvalues -- 0.12124 0.12675 0.13613 0.13668 0.14251 Alpha virt. eigenvalues -- 0.15155 0.15607 0.16490 0.16718 0.17900 Alpha virt. eigenvalues -- 0.18620 0.19392 0.19750 0.20281 0.20635 Alpha virt. eigenvalues -- 0.20899 0.21276 0.22382 0.22905 0.23286 Alpha virt. eigenvalues -- 0.24114 0.24436 0.24992 0.25596 0.26465 Alpha virt. eigenvalues -- 0.27662 0.28382 0.28578 0.29462 0.30134 Alpha virt. eigenvalues -- 0.31147 0.31926 0.32212 0.33272 0.33949 Alpha virt. eigenvalues -- 0.34949 0.36738 0.38351 0.39587 0.39868 Alpha virt. eigenvalues -- 0.40605 0.41483 0.43866 0.45653 0.46647 Alpha virt. eigenvalues -- 0.48346 0.49701 0.49727 0.50426 0.51204 Alpha virt. eigenvalues -- 0.52230 0.53532 0.54429 0.55530 0.56322 Alpha virt. eigenvalues -- 0.57264 0.57740 0.59051 0.60773 0.61613 Alpha virt. eigenvalues -- 0.62495 0.62981 0.63522 0.64421 0.64910 Alpha virt. eigenvalues -- 0.65264 0.67412 0.67832 0.68742 0.68801 Alpha virt. eigenvalues -- 0.69971 0.70408 0.71617 0.73168 0.73539 Alpha virt. eigenvalues -- 0.74644 0.74734 0.76214 0.77214 0.79498 Alpha virt. eigenvalues -- 0.80133 0.81934 0.84911 0.87634 0.88207 Alpha virt. eigenvalues -- 0.90192 0.91290 0.92104 0.93819 0.95819 Alpha virt. eigenvalues -- 0.96406 0.97242 0.98866 1.00903 1.01911 Alpha virt. eigenvalues -- 1.05840 1.07080 1.10668 1.12130 1.13590 Alpha virt. eigenvalues -- 1.13743 1.14974 1.16920 1.17519 1.18425 Alpha virt. eigenvalues -- 1.20152 1.21147 1.23014 1.24354 1.25650 Alpha virt. eigenvalues -- 1.25924 1.27450 1.28817 1.29918 1.31740 Alpha virt. eigenvalues -- 1.33074 1.33938 1.36166 1.37021 1.40318 Alpha virt. eigenvalues -- 1.43788 1.45150 1.47181 1.47899 1.48431 Alpha virt. eigenvalues -- 1.49052 1.51974 1.57016 1.59351 1.65145 Alpha virt. eigenvalues -- 1.67620 1.68837 1.72011 1.74405 1.74714 Alpha virt. eigenvalues -- 1.75333 1.77324 1.77941 1.80076 1.81049 Alpha virt. eigenvalues -- 1.82071 1.86023 1.88070 1.89529 1.92717 Alpha virt. eigenvalues -- 1.94559 1.96635 2.01015 2.02778 2.04330 Alpha virt. eigenvalues -- 2.07702 2.13260 2.16646 2.17257 2.18789 Alpha virt. eigenvalues -- 2.19763 2.20850 2.21644 2.22221 2.24878 Alpha virt. eigenvalues -- 2.26366 2.29886 2.30892 2.32283 2.34609 Alpha virt. eigenvalues -- 2.35914 2.36643 2.36921 2.38142 2.39346 Alpha virt. eigenvalues -- 2.39668 2.41558 2.44222 2.44963 2.46515 Alpha virt. eigenvalues -- 2.48131 2.49857 2.52208 2.53315 2.62227 Alpha virt. eigenvalues -- 2.65504 2.65848 2.67828 2.68541 2.70257 Alpha virt. eigenvalues -- 2.71423 2.74203 2.78330 2.79213 2.81675 Alpha virt. eigenvalues -- 2.82253 2.84728 2.87547 2.89909 2.90691 Alpha virt. eigenvalues -- 2.97154 2.98556 3.03611 3.14573 3.19021 Alpha virt. eigenvalues -- 3.20632 3.22328 3.24472 3.26356 3.27056 Alpha virt. eigenvalues -- 3.27723 3.28631 3.29675 3.31763 3.32624 Alpha virt. eigenvalues -- 3.35461 3.36219 3.40481 3.42522 3.42611 Alpha virt. eigenvalues -- 3.44531 3.45191 3.46509 3.48353 3.50210 Alpha virt. eigenvalues -- 3.52691 3.53822 3.54167 3.55278 3.57212 Alpha virt. eigenvalues -- 3.60054 3.62144 3.62923 3.65712 3.67010 Alpha virt. eigenvalues -- 3.70234 3.71087 3.74114 3.78894 3.82297 Alpha virt. eigenvalues -- 3.87335 3.87539 3.93776 4.04769 4.08325 Alpha virt. eigenvalues -- 4.21386 4.22073 4.23464 4.23958 4.24592 Alpha virt. eigenvalues -- 4.25453 4.26848 4.27503 4.29069 4.35226 Alpha virt. eigenvalues -- 4.43083 4.47630 4.53532 5.02796 5.10611 Alpha virt. eigenvalues -- 5.10868 5.21518 5.22628 5.26795 5.44208 Alpha virt. eigenvalues -- 5.62423 5.85589 6.11196 6.87648 6.95649 Alpha virt. eigenvalues -- 7.09436 7.28691 7.33111 23.89639 23.92787 Alpha virt. eigenvalues -- 23.99148 24.02433 24.05025 24.06905 24.15726 Alpha virt. eigenvalues -- 35.62006 50.07802 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.264879 0.181240 -0.014752 -0.033461 0.004895 0.000805 2 C 0.181240 5.455535 -0.144294 -0.056915 -0.058369 -0.008591 3 C -0.014752 -0.144294 5.363499 0.292927 -0.099602 0.003569 4 N -0.033461 -0.056915 0.292927 6.567444 0.201520 -0.004095 5 C 0.004895 -0.058369 -0.099602 0.201520 5.286346 0.095865 6 C 0.000805 -0.008591 0.003569 -0.004095 0.095865 5.174166 7 H -0.000031 0.000294 -0.000415 0.012597 -0.037068 0.398262 8 H 0.000478 0.000664 -0.001869 -0.001719 -0.027705 0.409871 9 H -0.000224 0.002801 0.004352 -0.002271 -0.068139 0.447795 10 H 0.000608 0.007588 0.017507 -0.057824 0.435853 -0.050771 11 H -0.000030 0.002931 0.010115 -0.051057 0.402341 -0.044939 12 C -0.039061 0.036000 -0.081528 0.242424 -0.089046 0.039526 13 C -0.003406 -0.012985 -0.014918 -0.055459 0.058524 -0.051579 14 H -0.000255 0.002252 -0.003577 0.007453 -0.007751 0.003756 15 H 0.002179 -0.002447 0.005924 0.005088 0.003214 -0.003108 16 H -0.000216 -0.000857 0.001349 0.001272 0.012191 -0.008250 17 H 0.000953 0.006391 0.006412 -0.034606 -0.029648 0.007325 18 H 0.004295 0.011045 -0.008210 -0.041764 0.006425 -0.002775 19 O -0.038816 -0.021350 0.334080 -0.035839 0.037457 -0.041650 20 H -0.015213 0.397706 -0.032797 0.010967 0.002458 -0.000975 21 H -0.032963 0.411685 -0.046755 0.000569 -0.005514 0.004417 22 H 0.367994 -0.022727 0.023836 0.000677 0.000301 -0.000075 23 H 0.452484 -0.076088 0.005138 -0.001348 -0.000679 0.000561 24 H 0.440747 -0.056429 -0.006149 -0.000113 0.000089 -0.000276 7 8 9 10 11 12 1 C -0.000031 0.000478 -0.000224 0.000608 -0.000030 -0.039061 2 C 0.000294 0.000664 0.002801 0.007588 0.002931 0.036000 3 C -0.000415 -0.001869 0.004352 0.017507 0.010115 -0.081528 4 N 0.012597 -0.001719 -0.002271 -0.057824 -0.051057 0.242424 5 C -0.037068 -0.027705 -0.068139 0.435853 0.402341 -0.089046 6 C 0.398262 0.409871 0.447795 -0.050771 -0.044939 0.039526 7 H 0.574228 -0.030450 -0.025546 -0.003543 -0.003101 -0.001032 8 H -0.030450 0.588508 -0.031699 0.007234 -0.007358 -0.007586 9 H -0.025546 -0.031699 0.517695 -0.005209 0.006699 0.002707 10 H -0.003543 0.007234 -0.005209 0.566763 -0.031866 -0.013856 11 H -0.003101 -0.007358 0.006699 -0.031866 0.613154 0.004667 12 C -0.001032 -0.007586 0.002707 -0.013856 0.004667 5.322266 13 C 0.002043 -0.002419 0.000036 -0.002229 -0.003701 0.115239 14 H -0.000011 0.000209 -0.000021 0.000055 -0.000019 -0.022874 15 H 0.000014 0.000124 0.000006 0.000023 0.000091 -0.068697 16 H 0.000096 0.001214 0.000060 -0.000015 -0.000264 -0.047312 17 H 0.000075 0.000167 -0.000034 0.002882 0.006654 0.404186 18 H 0.000039 -0.000130 0.000026 -0.000357 0.001311 0.407674 19 O 0.000452 0.001493 -0.001106 -0.001036 0.002553 0.019078 20 H 0.000001 0.000006 0.000006 0.000122 0.000029 -0.032009 21 H -0.000006 -0.000052 -0.000003 -0.000089 -0.000037 0.020682 22 H 0.000000 -0.000000 -0.000001 -0.000001 -0.000001 0.002347 23 H -0.000000 -0.000001 -0.000002 -0.000012 -0.000001 -0.000425 24 H 0.000000 0.000001 0.000008 0.000013 0.000001 -0.002258 13 14 15 16 17 18 1 C -0.003406 -0.000255 0.002179 -0.000216 0.000953 0.004295 2 C -0.012985 0.002252 -0.002447 -0.000857 0.006391 0.011045 3 C -0.014918 -0.003577 0.005924 0.001349 0.006412 -0.008210 4 N -0.055459 0.007453 0.005088 0.001272 -0.034606 -0.041764 5 C 0.058524 -0.007751 0.003214 0.012191 -0.029648 0.006425 6 C -0.051579 0.003756 -0.003108 -0.008250 0.007325 -0.002775 7 H 0.002043 -0.000011 0.000014 0.000096 0.000075 0.000039 8 H -0.002419 0.000209 0.000124 0.001214 0.000167 -0.000130 9 H 0.000036 -0.000021 0.000006 0.000060 -0.000034 0.000026 10 H -0.002229 0.000055 0.000023 -0.000015 0.002882 -0.000357 11 H -0.003701 -0.000019 0.000091 -0.000264 0.006654 0.001311 12 C 0.115239 -0.022874 -0.068697 -0.047312 0.404186 0.407674 13 C 5.190285 0.396447 0.435301 0.418959 -0.055524 -0.043373 14 H 0.396447 0.565586 -0.026867 -0.028675 -0.001745 -0.003952 15 H 0.435301 -0.026867 0.556558 -0.032730 0.007411 -0.005714 16 H 0.418959 -0.028675 -0.032730 0.562593 -0.007670 0.007180 17 H -0.055524 -0.001745 0.007411 -0.007670 0.605794 -0.029298 18 H -0.043373 -0.003952 -0.005714 0.007180 -0.029298 0.585505 19 O 0.002368 -0.000034 0.000002 0.000098 0.000332 0.000242 20 H 0.007935 0.000050 0.000014 -0.000017 0.000621 0.003373 21 H -0.006121 -0.000241 0.001943 -0.000082 0.000223 -0.007118 22 H 0.000098 -0.000001 -0.000001 -0.000000 -0.000003 0.000006 23 H -0.000140 -0.000000 0.000003 0.000000 0.000003 -0.000028 24 H 0.000567 0.000001 -0.000005 -0.000001 0.000004 0.000051 19 20 21 22 23 24 1 C -0.038816 -0.015213 -0.032963 0.367994 0.452484 0.440747 2 C -0.021350 0.397706 0.411685 -0.022727 -0.076088 -0.056429 3 C 0.334080 -0.032797 -0.046755 0.023836 0.005138 -0.006149 4 N -0.035839 0.010967 0.000569 0.000677 -0.001348 -0.000113 5 C 0.037457 0.002458 -0.005514 0.000301 -0.000679 0.000089 6 C -0.041650 -0.000975 0.004417 -0.000075 0.000561 -0.000276 7 H 0.000452 0.000001 -0.000006 0.000000 -0.000000 0.000000 8 H 0.001493 0.000006 -0.000052 -0.000000 -0.000001 0.000001 9 H -0.001106 0.000006 -0.000003 -0.000001 -0.000002 0.000008 10 H -0.001036 0.000122 -0.000089 -0.000001 -0.000012 0.000013 11 H 0.002553 0.000029 -0.000037 -0.000001 -0.000001 0.000001 12 C 0.019078 -0.032009 0.020682 0.002347 -0.000425 -0.002258 13 C 0.002368 0.007935 -0.006121 0.000098 -0.000140 0.000567 14 H -0.000034 0.000050 -0.000241 -0.000001 -0.000000 0.000001 15 H 0.000002 0.000014 0.001943 -0.000001 0.000003 -0.000005 16 H 0.000098 -0.000017 -0.000082 -0.000000 0.000000 -0.000001 17 H 0.000332 0.000621 0.000223 -0.000003 0.000003 0.000004 18 H 0.000242 0.003373 -0.007118 0.000006 -0.000028 0.000051 19 O 8.269019 -0.003049 -0.000131 0.001677 -0.003629 -0.003231 20 H -0.003049 0.593309 -0.046005 -0.005528 -0.005997 0.007749 21 H -0.000131 -0.046005 0.598205 -0.005572 0.007609 -0.006420 22 H 0.001677 -0.005528 -0.005572 0.589495 -0.030619 -0.031297 23 H -0.003629 -0.005997 0.007609 -0.030619 0.543059 -0.026441 24 H -0.003231 0.007749 -0.006420 -0.031297 -0.026441 0.554796 Mulliken charges: 1 1 C -0.543128 2 C -0.055078 3 C 0.386159 4 N 0.033532 5 C -0.123956 6 C -0.368835 7 H 0.113102 8 H 0.101019 9 H 0.152065 10 H 0.128161 11 H 0.091829 12 C -0.211112 13 C -0.375945 14 H 0.120214 15 H 0.121676 16 H 0.121078 17 H 0.109095 18 H 0.115547 19 O -0.518980 20 H 0.117244 21 H 0.111775 22 H 0.109392 23 H 0.136553 24 H 0.128594 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.168589 2 C 0.173941 3 C 0.386159 4 N 0.033532 5 C 0.096033 6 C -0.002649 12 C 0.013529 13 C -0.012978 19 O -0.518980 APT charges: 1 1 C 0.083227 2 C 0.015966 3 C 1.028967 4 N -0.795021 5 C 0.358710 6 C 0.012616 7 H -0.024955 8 H -0.018474 9 H 0.017453 10 H -0.014034 11 H -0.039098 12 C 0.373706 13 C 0.017279 14 H -0.025262 15 H -0.006582 16 H -0.007816 17 H -0.056140 18 H -0.015791 19 O -0.810723 20 H -0.026669 21 H -0.031498 22 H -0.028394 23 H 0.000905 24 H -0.008369 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.047368 2 C -0.042200 3 C 1.028967 4 N -0.795021 5 C 0.305577 6 C -0.013361 12 C 0.301774 13 C -0.022381 19 O -0.810723 Electronic spatial extent (au): = 1516.1223 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7784 Y= 3.2924 Z= 0.4011 Tot= 3.7635 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.6579 YY= -61.0577 ZZ= -57.6270 XY= 3.8710 XZ= -0.8759 YZ= 0.4092 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7896 YY= -2.6102 ZZ= 0.8205 XY= 3.8710 XZ= -0.8759 YZ= 0.4092 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.8399 YYY= 7.2740 ZZZ= 2.0427 XYY= -8.2535 XXY= 2.2241 XXZ= 3.5792 XZZ= 1.6119 YZZ= -1.2998 YYZ= 1.8033 XYZ= 0.6990 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1241.3353 YYYY= -664.9927 ZZZZ= -198.8077 XXXY= 2.6531 XXXZ= -1.8567 YYYX= 7.7957 YYYZ= 1.8559 ZZZX= -3.4293 ZZZY= 0.0600 XXYY= -317.5814 XXZZ= -239.1191 YYZZ= -142.5520 XXYZ= -0.6301 YYXZ= -3.8145 ZZXY= -3.0899 N-N= 4.876891539561D+02 E-N=-1.919794219918D+03 KE= 4.040961287039D+02 Exact polarizability: 111.579 -2.383 101.364 -1.392 0.873 79.805 Approx polarizability: 139.664 -8.488 144.369 -3.510 2.298 118.053 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 --- -5.6377 -2.0682 -0.0010 -0.0009 0.0007 2.7151 Low frequencies --- 40.2932 63.6422 101.4227 Diagonal vibrational polarizability: 15.7557888 7.3290027 17.2116658 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 -- 40.2403 63.6360 101.4225 Red. masses -- 2.3949 3.0700 2.5326 Frc consts -- 0.0023 0.0073 0.0153 IR Inten -- 0.3122 1.2236 0.6841 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.09 -0.09 -0.08 -0.03 -0.22 0.01 0.04 -0.07 2 6 -0.06 0.03 0.03 0.00 -0.02 0.04 0.04 -0.00 0.08 3 6 -0.03 -0.01 0.02 -0.00 -0.00 0.10 0.05 -0.02 0.06 4 7 -0.03 -0.04 0.07 -0.02 0.02 -0.01 0.03 -0.03 0.02 5 6 -0.01 -0.07 0.04 -0.04 0.03 -0.08 0.03 -0.03 -0.01 6 6 -0.04 -0.01 0.03 0.15 -0.04 -0.11 -0.16 0.20 -0.05 7 1 -0.01 -0.04 0.01 0.10 -0.01 -0.19 -0.11 0.14 -0.07 8 1 -0.09 0.01 0.08 0.28 -0.07 -0.24 -0.27 0.30 0.15 9 1 -0.04 0.04 -0.03 0.23 -0.10 0.05 -0.23 0.31 -0.26 10 1 0.03 -0.09 -0.01 -0.15 0.07 0.04 0.11 -0.13 -0.20 11 1 0.00 -0.11 0.09 -0.12 0.08 -0.23 0.11 -0.10 0.18 12 6 -0.05 -0.04 0.04 0.00 0.02 0.02 0.00 -0.03 -0.05 13 6 0.25 0.04 -0.11 -0.02 0.04 0.05 -0.07 -0.12 -0.06 14 1 0.24 0.03 -0.12 -0.04 0.03 0.08 -0.02 -0.09 -0.14 15 1 0.46 0.06 0.03 -0.02 0.08 0.04 -0.14 -0.23 -0.10 16 1 0.29 0.07 -0.35 -0.01 0.03 0.04 -0.11 -0.10 0.07 17 1 -0.26 -0.09 -0.11 0.02 0.01 0.04 0.04 0.01 -0.03 18 1 -0.09 -0.07 0.29 0.01 0.00 0.02 -0.00 0.00 -0.13 19 8 0.00 0.00 -0.02 -0.00 -0.01 0.22 0.07 -0.01 0.10 20 1 -0.02 -0.04 0.07 0.16 -0.13 0.09 0.10 -0.09 0.13 21 1 -0.12 0.08 0.10 -0.07 0.07 0.17 -0.00 0.07 0.17 22 1 -0.09 0.12 -0.07 -0.05 -0.05 -0.22 0.01 0.05 -0.01 23 1 -0.01 0.04 -0.16 -0.01 -0.14 -0.37 0.05 -0.06 -0.18 24 1 -0.11 0.16 -0.12 -0.24 0.11 -0.29 -0.05 0.17 -0.13 4 5 6 A A A Frequencies -- 114.9472 133.5035 193.7917 Red. masses -- 1.8381 3.5260 1.3624 Frc consts -- 0.0143 0.0370 0.0301 IR Inten -- 2.4465 0.0221 0.6021 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.02 -0.04 -0.05 -0.02 -0.02 -0.11 -0.00 2 6 0.05 -0.02 0.17 -0.02 -0.00 -0.01 0.03 0.00 0.00 3 6 -0.00 0.01 -0.02 -0.03 0.02 0.03 -0.01 0.05 0.00 4 7 0.00 0.03 -0.03 0.02 0.02 0.26 -0.01 0.03 0.00 5 6 0.00 0.03 0.02 -0.02 0.04 0.06 0.06 -0.04 0.01 6 6 0.01 -0.07 0.07 0.18 0.13 -0.07 0.05 -0.00 -0.00 7 1 -0.01 -0.04 0.14 0.12 0.14 -0.25 0.40 -0.35 0.00 8 1 0.02 -0.12 0.00 0.32 0.18 -0.10 -0.39 -0.08 0.21 9 1 0.00 -0.13 0.12 0.27 0.14 0.06 0.14 0.42 -0.24 10 1 -0.00 0.08 0.09 -0.13 -0.01 0.08 0.16 -0.04 -0.06 11 1 -0.00 0.07 -0.02 -0.09 0.03 -0.04 0.05 -0.13 0.08 12 6 0.01 0.03 -0.04 -0.01 0.03 0.04 -0.06 0.02 0.00 13 6 -0.03 -0.02 -0.04 -0.01 -0.19 -0.07 -0.02 0.03 -0.01 14 1 -0.05 -0.02 -0.07 0.04 -0.14 -0.30 -0.13 -0.01 0.04 15 1 -0.05 -0.03 -0.05 -0.03 -0.42 -0.07 0.04 0.14 0.03 16 1 -0.02 -0.05 -0.00 -0.04 -0.20 0.06 0.04 -0.04 -0.11 17 1 0.04 0.06 -0.02 -0.03 0.15 0.02 -0.09 -0.02 -0.02 18 1 0.01 0.04 -0.09 -0.03 0.08 -0.03 -0.08 0.03 0.05 19 8 -0.04 0.01 -0.12 -0.08 0.02 -0.14 -0.02 0.04 0.00 20 1 0.11 -0.27 0.31 0.01 0.04 -0.04 0.06 -0.00 -0.00 21 1 0.09 0.19 0.38 -0.02 -0.03 -0.05 0.07 0.02 -0.00 22 1 0.08 -0.04 0.27 -0.04 -0.06 -0.13 0.06 -0.19 0.00 23 1 -0.09 -0.30 -0.29 -0.01 0.02 0.03 -0.10 -0.15 -0.01 24 1 -0.03 0.36 -0.21 -0.09 -0.14 0.03 -0.07 -0.10 -0.01 7 8 9 A A A Frequencies -- 216.2603 229.0222 253.3466 Red. masses -- 1.1979 1.1469 1.5926 Frc consts -- 0.0330 0.0354 0.0602 IR Inten -- 0.4687 0.4960 1.6979 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 -0.01 0.05 0.00 0.05 0.11 -0.00 2 6 -0.03 0.01 -0.10 -0.03 -0.01 0.02 -0.02 -0.05 -0.01 3 6 -0.01 -0.01 -0.02 -0.02 -0.02 0.00 -0.01 -0.07 -0.00 4 7 -0.00 -0.01 0.02 -0.01 -0.01 -0.01 0.02 0.00 0.01 5 6 -0.00 -0.01 0.01 -0.02 0.00 -0.00 -0.06 0.08 0.00 6 6 0.02 0.02 -0.01 0.02 -0.03 -0.00 0.01 0.02 0.00 7 1 0.02 0.01 -0.04 0.23 -0.24 0.01 0.24 -0.20 0.01 8 1 0.03 0.04 0.01 -0.23 -0.10 0.09 -0.25 -0.07 0.07 9 1 0.03 0.04 -0.00 0.09 0.21 -0.10 0.10 0.27 -0.08 10 1 -0.01 -0.01 0.01 -0.03 0.02 0.02 -0.15 0.09 0.08 11 1 -0.01 -0.01 0.01 -0.03 0.01 -0.03 -0.07 0.15 -0.08 12 6 0.00 -0.01 0.01 0.05 0.01 -0.01 0.07 0.02 -0.01 13 6 0.01 -0.00 0.01 0.02 0.02 0.01 0.00 -0.04 0.01 14 1 0.07 0.02 -0.02 0.45 0.16 -0.16 -0.36 -0.15 0.14 15 1 -0.01 -0.06 -0.00 -0.16 -0.39 -0.10 0.10 0.30 0.06 16 1 -0.02 0.04 0.04 -0.21 0.32 0.30 0.20 -0.32 -0.16 17 1 0.00 0.00 0.01 0.10 0.07 0.02 0.12 0.05 0.02 18 1 0.01 -0.01 0.01 0.09 -0.03 -0.08 0.08 0.02 -0.08 19 8 0.00 -0.01 0.04 -0.02 -0.02 -0.00 -0.05 -0.08 0.00 20 1 -0.08 0.09 -0.15 -0.04 -0.02 0.03 -0.07 -0.04 -0.01 21 1 -0.03 -0.07 -0.18 -0.04 -0.00 0.03 -0.07 -0.07 -0.01 22 1 0.13 -0.05 0.58 -0.06 0.10 -0.04 -0.06 0.22 0.03 23 1 -0.32 -0.35 -0.18 0.06 0.10 0.02 0.14 0.14 -0.01 24 1 0.23 0.43 -0.22 0.00 0.02 0.02 0.13 0.13 -0.02 10 11 12 A A A Frequencies -- 316.3939 358.0679 406.2141 Red. masses -- 2.7515 2.8739 3.0608 Frc consts -- 0.1623 0.2171 0.2976 IR Inten -- 5.4373 4.8852 5.0527 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.06 -0.01 0.23 0.03 -0.06 0.07 -0.03 -0.02 2 6 -0.01 -0.10 0.01 0.15 -0.05 -0.05 0.06 -0.02 -0.00 3 6 -0.02 -0.07 -0.02 0.02 0.04 0.01 0.05 -0.04 0.02 4 7 -0.00 -0.00 -0.00 -0.01 0.06 0.03 -0.01 -0.09 0.11 5 6 0.12 -0.08 0.10 -0.02 0.03 -0.07 -0.18 0.05 0.06 6 6 0.13 0.09 0.04 -0.07 -0.06 -0.02 -0.01 0.03 0.02 7 1 -0.02 0.19 -0.14 -0.04 -0.05 0.12 0.09 -0.10 -0.09 8 1 0.33 0.25 0.08 -0.14 -0.13 -0.05 -0.06 -0.01 0.02 9 1 0.11 0.03 0.07 -0.11 -0.10 -0.04 0.12 0.18 0.08 10 1 0.28 -0.10 -0.04 -0.05 0.04 -0.04 -0.44 0.06 0.26 11 1 0.13 -0.21 0.23 -0.04 0.03 -0.10 -0.21 0.25 -0.15 12 6 -0.09 0.00 -0.09 -0.16 0.01 0.12 -0.11 -0.07 -0.07 13 6 -0.08 0.15 -0.05 -0.01 -0.04 0.00 -0.08 0.12 -0.04 14 1 0.03 0.15 0.11 0.11 0.02 -0.20 0.07 0.12 0.17 15 1 -0.13 0.23 -0.08 0.07 -0.28 0.06 -0.11 0.22 -0.07 16 1 -0.15 0.28 -0.08 -0.05 0.04 0.01 -0.17 0.30 -0.12 17 1 -0.12 -0.03 -0.11 -0.32 -0.14 0.01 -0.18 -0.07 -0.12 18 1 -0.11 0.03 -0.03 -0.24 0.08 0.31 -0.15 -0.03 0.01 19 8 -0.11 -0.10 0.02 -0.12 0.01 0.03 0.21 0.00 -0.06 20 1 -0.05 -0.14 0.04 0.16 -0.02 -0.07 0.07 -0.00 -0.02 21 1 -0.03 -0.06 0.06 0.15 -0.05 -0.05 0.06 -0.03 -0.01 22 1 -0.06 0.18 -0.02 0.14 0.12 -0.02 0.07 -0.03 -0.01 23 1 0.19 0.12 -0.01 0.32 0.06 -0.07 0.08 -0.04 -0.04 24 1 0.13 0.06 -0.01 0.32 0.06 -0.08 0.07 -0.02 -0.03 13 14 15 A A A Frequencies -- 429.1245 505.2934 580.9340 Red. masses -- 2.8201 2.9109 2.8693 Frc consts -- 0.3060 0.4379 0.5705 IR Inten -- 2.6539 4.6550 6.0233 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.02 -0.12 0.01 0.02 0.01 0.02 -0.01 2 6 0.03 0.01 -0.00 -0.08 -0.04 0.03 0.08 0.14 0.05 3 6 -0.01 0.02 0.11 0.10 -0.09 0.10 0.06 0.03 0.21 4 7 -0.01 -0.01 0.23 0.15 0.06 0.06 0.02 -0.06 -0.09 5 6 -0.00 -0.13 -0.06 0.13 0.12 -0.12 -0.01 0.01 0.02 6 6 -0.09 -0.13 -0.08 -0.02 -0.02 -0.00 0.02 0.03 0.03 7 1 -0.12 -0.06 0.04 0.02 0.03 0.34 0.01 0.01 -0.04 8 1 -0.11 -0.15 -0.09 -0.18 -0.17 -0.07 0.03 0.07 0.07 9 1 -0.17 -0.22 -0.13 -0.15 -0.17 -0.08 0.04 0.08 0.03 10 1 0.06 -0.19 -0.18 0.06 0.10 -0.10 -0.10 0.04 0.11 11 1 -0.03 -0.27 0.03 0.12 0.13 -0.14 0.01 0.14 -0.07 12 6 0.09 0.09 -0.08 -0.07 0.05 0.02 0.02 -0.17 -0.08 13 6 -0.02 0.10 -0.03 -0.05 0.04 -0.03 0.02 -0.03 0.01 14 1 -0.10 0.05 0.13 0.02 0.06 -0.04 0.12 -0.04 0.22 15 1 -0.10 0.28 -0.09 -0.07 -0.01 -0.04 -0.03 0.10 -0.03 16 1 -0.00 0.05 -0.02 -0.09 0.10 -0.00 -0.05 0.10 -0.04 17 1 0.23 0.37 0.01 -0.24 -0.14 -0.09 0.03 -0.16 -0.06 18 1 0.20 0.00 -0.33 -0.22 0.20 0.23 0.01 -0.16 -0.07 19 8 -0.04 0.03 -0.02 0.04 -0.11 -0.06 -0.16 0.01 -0.06 20 1 0.08 0.14 -0.09 -0.13 0.18 -0.09 0.13 0.58 -0.21 21 1 0.00 -0.10 -0.10 -0.26 -0.25 -0.12 -0.07 -0.24 -0.27 22 1 0.03 0.03 0.02 -0.09 -0.02 0.03 0.13 -0.11 -0.07 23 1 0.06 -0.01 -0.05 -0.14 -0.04 -0.02 -0.05 -0.09 -0.09 24 1 0.06 0.06 -0.04 -0.16 0.04 0.00 -0.18 0.07 -0.03 16 17 18 A A A Frequencies -- 610.2712 727.4181 779.6158 Red. masses -- 2.7430 3.0220 1.1610 Frc consts -- 0.6019 0.9421 0.4158 IR Inten -- 3.7438 1.0608 3.1822 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.02 0.01 0.04 0.00 0.01 0.00 -0.00 2 6 -0.03 -0.13 0.05 0.09 0.21 -0.00 0.01 0.02 -0.01 3 6 -0.02 -0.03 0.19 0.08 -0.11 -0.04 -0.01 -0.01 0.01 4 7 -0.11 0.05 -0.14 0.02 -0.00 -0.04 -0.01 0.01 0.01 5 6 -0.05 -0.04 0.04 -0.08 -0.09 0.07 -0.06 0.07 -0.01 6 6 0.01 0.00 0.01 -0.03 -0.04 -0.03 -0.02 0.02 -0.00 7 1 -0.01 -0.02 -0.16 -0.06 -0.08 -0.29 0.12 -0.11 0.02 8 1 0.12 0.05 -0.00 0.08 0.08 0.03 0.02 -0.24 -0.33 9 1 0.10 0.06 0.10 0.06 0.08 0.01 0.21 0.02 0.35 10 1 0.17 -0.02 -0.08 -0.06 -0.07 0.08 0.20 -0.10 -0.39 11 1 -0.02 -0.17 0.20 -0.07 -0.07 0.07 0.10 -0.16 0.42 12 6 -0.02 0.13 0.07 -0.00 0.17 0.08 0.03 -0.02 -0.03 13 6 0.00 0.01 -0.00 -0.03 0.06 -0.03 0.02 -0.01 0.00 14 1 -0.12 0.02 -0.26 -0.20 0.08 -0.33 -0.02 -0.04 0.11 15 1 0.09 -0.15 0.07 -0.01 -0.12 -0.01 -0.16 0.06 -0.12 16 1 0.09 -0.15 0.02 0.06 -0.14 0.07 0.00 -0.05 0.18 17 1 0.05 0.15 0.11 -0.06 0.05 0.04 -0.16 -0.09 -0.17 18 1 0.06 0.06 -0.01 -0.02 0.17 0.17 -0.03 -0.01 0.21 19 8 0.12 0.02 -0.09 -0.01 -0.17 0.00 0.00 -0.01 -0.00 20 1 0.02 0.28 -0.19 0.03 0.16 0.03 0.03 -0.00 0.01 21 1 -0.14 -0.44 -0.22 0.01 0.19 0.01 -0.00 0.04 0.02 22 1 -0.11 0.13 0.02 0.33 -0.28 -0.11 0.04 -0.03 -0.00 23 1 0.21 -0.05 -0.13 -0.28 -0.04 0.05 -0.03 0.00 0.02 24 1 0.06 0.11 -0.09 -0.24 -0.08 0.08 0.01 -0.02 0.01 19 20 21 A A A Frequencies -- 790.5063 828.1258 893.1636 Red. masses -- 1.2133 1.3957 2.3491 Frc consts -- 0.4467 0.5639 1.1041 IR Inten -- 6.0639 6.8969 6.4385 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.01 0.00 -0.05 -0.09 0.00 0.02 2 6 -0.02 -0.04 -0.00 -0.02 0.01 -0.08 0.01 -0.09 -0.02 3 6 -0.00 0.03 0.01 0.02 -0.01 0.14 0.13 0.07 -0.01 4 7 0.02 0.00 -0.01 -0.01 -0.00 -0.03 0.15 0.04 -0.02 5 6 0.00 -0.05 0.03 0.01 -0.00 -0.01 -0.04 -0.02 0.12 6 6 -0.00 -0.02 -0.01 0.01 0.00 0.01 -0.12 -0.08 -0.08 7 1 -0.08 0.02 -0.11 -0.00 0.01 0.01 -0.08 -0.25 -0.56 8 1 0.02 0.13 0.15 0.00 0.02 0.03 0.12 -0.01 -0.17 9 1 -0.07 0.02 -0.15 -0.01 0.00 -0.01 0.17 0.15 0.14 10 1 -0.10 0.03 0.20 0.00 0.01 0.01 -0.02 -0.03 0.09 11 1 -0.06 0.06 -0.16 -0.00 0.00 -0.02 0.13 0.16 0.23 12 6 0.08 0.03 -0.03 -0.00 -0.00 0.00 0.00 -0.01 0.01 13 6 0.03 0.01 -0.01 -0.01 0.00 -0.01 -0.03 -0.01 0.00 14 1 -0.17 -0.05 0.04 -0.00 0.01 -0.02 0.10 0.02 -0.00 15 1 -0.32 0.06 -0.26 0.01 -0.01 0.01 0.13 -0.01 0.11 16 1 0.05 -0.18 0.39 -0.00 0.01 -0.02 -0.05 0.11 -0.20 17 1 -0.30 -0.14 -0.29 0.02 0.01 0.02 0.08 -0.11 0.07 18 1 -0.04 0.02 0.46 0.02 -0.02 -0.02 -0.09 0.18 -0.08 19 8 -0.01 0.04 -0.00 -0.01 -0.00 -0.04 -0.05 0.05 0.01 20 1 0.01 -0.02 -0.01 0.34 -0.32 0.07 0.01 -0.11 -0.01 21 1 -0.03 -0.04 0.01 -0.23 0.28 0.29 -0.02 -0.08 0.01 22 1 -0.07 0.05 0.03 0.04 -0.02 0.21 -0.24 0.15 0.09 23 1 0.04 0.01 -0.00 -0.32 0.19 0.29 0.01 0.06 0.03 24 1 0.05 0.01 -0.01 0.43 -0.23 0.05 0.04 0.04 -0.01 22 23 24 A A A Frequencies -- 943.5905 1001.9879 1028.9306 Red. masses -- 2.1756 2.2059 2.3052 Frc consts -- 1.1413 1.3049 1.4379 IR Inten -- 4.1557 1.4242 2.1403 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.01 0.18 -0.01 -0.04 -0.08 -0.02 0.02 2 6 -0.02 0.02 0.01 -0.16 0.01 0.04 0.08 0.06 -0.02 3 6 -0.03 -0.04 0.01 -0.05 0.00 0.01 -0.09 -0.05 0.01 4 7 -0.03 0.10 0.00 0.00 -0.01 0.01 -0.09 0.01 0.02 5 6 0.02 0.03 0.05 0.07 0.08 0.07 0.10 0.15 0.11 6 6 -0.02 -0.06 -0.05 -0.04 -0.05 -0.07 -0.02 -0.07 -0.12 7 1 -0.11 -0.02 -0.21 -0.05 -0.07 -0.21 -0.09 -0.02 -0.17 8 1 0.03 0.10 0.10 0.02 -0.01 -0.07 -0.02 0.02 -0.03 9 1 -0.06 0.01 -0.18 -0.00 0.01 -0.08 -0.10 -0.05 -0.25 10 1 0.15 0.16 0.12 0.10 0.12 0.11 0.26 0.26 0.14 11 1 -0.05 -0.05 0.02 0.13 0.14 0.09 0.08 0.07 0.14 12 6 -0.09 0.07 -0.13 0.05 -0.07 0.05 0.01 -0.07 0.04 13 6 0.09 -0.14 0.12 -0.04 0.04 -0.05 -0.01 0.03 -0.04 14 1 0.31 -0.16 0.54 -0.07 0.05 -0.14 -0.08 0.01 -0.06 15 1 0.04 0.12 0.07 -0.02 -0.01 -0.04 -0.08 0.01 -0.09 16 1 -0.04 0.12 0.08 -0.01 -0.00 -0.08 0.00 -0.03 0.03 17 1 -0.16 0.18 -0.18 0.10 -0.12 0.08 0.01 -0.01 0.04 18 1 -0.17 0.21 -0.17 0.06 -0.09 0.06 0.12 -0.25 0.06 19 8 0.04 -0.04 -0.01 0.00 0.04 -0.00 0.03 -0.06 -0.01 20 1 -0.07 -0.00 0.03 -0.39 -0.02 0.09 0.35 0.11 -0.07 21 1 -0.08 0.02 0.03 -0.39 -0.03 0.10 0.37 0.12 -0.08 22 1 0.17 -0.11 -0.05 0.44 -0.28 -0.15 -0.29 0.20 0.09 23 1 -0.07 -0.03 0.01 -0.06 -0.13 -0.05 0.15 0.07 0.01 24 1 -0.03 -0.05 0.02 -0.04 -0.13 0.04 0.09 0.10 -0.06 25 26 27 A A A Frequencies -- 1082.2342 1087.4126 1100.4032 Red. masses -- 2.0603 2.0738 1.6638 Frc consts -- 1.4217 1.4448 1.1870 IR Inten -- 6.3008 26.4397 0.2556 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 0.01 0.05 -0.16 -0.03 -0.03 0.01 -0.10 2 6 0.05 -0.04 -0.02 -0.13 0.16 0.05 0.04 -0.02 0.16 3 6 -0.01 -0.00 -0.01 -0.05 -0.01 -0.00 -0.02 0.00 -0.14 4 7 -0.01 0.09 -0.01 0.06 -0.01 -0.01 -0.00 0.01 0.02 5 6 -0.08 0.00 -0.05 -0.02 -0.04 -0.03 -0.00 0.01 0.00 6 6 0.03 -0.04 0.05 -0.01 0.00 0.03 0.00 -0.00 -0.00 7 1 -0.09 0.04 -0.09 -0.00 -0.02 -0.04 -0.01 0.01 -0.00 8 1 0.07 0.16 0.25 0.04 0.03 0.04 -0.00 0.01 0.01 9 1 -0.03 0.05 -0.10 0.04 0.05 0.06 -0.01 -0.00 -0.02 10 1 0.19 0.11 -0.11 -0.02 -0.04 -0.04 0.02 0.01 -0.00 11 1 -0.17 -0.22 0.00 0.01 0.01 -0.04 -0.01 -0.02 0.00 12 6 0.10 -0.04 0.16 0.06 0.05 0.02 0.01 -0.01 -0.01 13 6 -0.05 -0.07 -0.14 -0.04 -0.04 -0.02 -0.00 0.00 0.00 14 1 0.20 -0.09 0.34 0.15 -0.02 0.11 0.00 0.01 -0.02 15 1 -0.14 0.32 -0.22 0.06 0.09 0.04 0.01 -0.01 0.02 16 1 -0.25 0.31 -0.23 -0.11 0.16 -0.19 0.00 -0.01 -0.01 17 1 0.03 -0.02 0.11 0.00 -0.15 -0.01 0.01 -0.03 -0.00 18 1 0.03 0.08 0.13 -0.09 0.26 0.08 -0.00 -0.00 0.01 19 8 0.01 -0.00 0.00 0.00 -0.03 0.00 0.01 0.00 0.03 20 1 0.00 -0.05 -0.01 0.07 0.19 0.01 0.31 0.39 -0.12 21 1 -0.00 -0.05 -0.00 0.07 0.19 -0.01 -0.34 -0.37 -0.05 22 1 0.09 -0.07 -0.04 -0.31 0.23 0.11 0.05 -0.02 0.22 23 1 -0.13 -0.01 0.01 0.45 0.03 -0.04 -0.30 0.20 0.22 24 1 -0.14 -0.01 0.05 0.42 0.05 -0.17 0.36 -0.23 0.01 28 29 30 A A A Frequencies -- 1106.8020 1118.7078 1163.4775 Red. masses -- 1.7618 1.6749 2.0814 Frc consts -- 1.2716 1.2350 1.6601 IR Inten -- 12.8727 12.2346 57.6741 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.00 -0.00 -0.00 -0.01 0.01 -0.08 -0.01 2 6 0.00 -0.01 -0.00 -0.00 -0.00 0.01 -0.06 0.05 0.02 3 6 0.00 0.01 0.01 0.01 0.01 -0.01 0.19 0.03 -0.04 4 7 0.02 0.02 -0.05 -0.02 -0.06 -0.05 0.01 0.05 -0.01 5 6 -0.06 -0.03 0.17 0.10 -0.04 0.04 -0.10 0.04 0.03 6 6 0.07 0.05 -0.13 -0.04 0.05 -0.04 0.05 -0.02 -0.01 7 1 0.10 0.18 0.50 0.13 -0.08 0.09 -0.06 0.11 0.08 8 1 -0.32 -0.24 -0.19 -0.06 -0.18 -0.29 -0.06 0.05 0.14 9 1 -0.22 -0.34 -0.23 0.07 -0.03 0.19 -0.11 -0.08 -0.21 10 1 -0.08 -0.12 0.06 -0.25 -0.15 0.15 0.12 0.04 -0.11 11 1 -0.17 -0.14 0.10 0.18 0.26 -0.07 -0.18 -0.23 0.13 12 6 0.06 0.01 -0.01 -0.06 0.07 0.12 -0.10 -0.08 0.04 13 6 -0.04 -0.02 -0.00 0.05 -0.05 -0.08 0.08 0.04 -0.02 14 1 0.10 0.01 0.02 0.05 -0.11 0.33 -0.18 -0.03 0.02 15 1 0.08 0.02 0.07 -0.22 0.26 -0.27 -0.20 0.00 -0.21 16 1 -0.06 0.08 -0.15 -0.10 0.12 0.14 0.09 -0.12 0.27 17 1 0.01 -0.19 -0.03 -0.04 0.39 0.11 0.07 0.33 0.14 18 1 -0.07 0.18 0.09 0.07 -0.05 -0.09 0.06 -0.22 -0.22 19 8 -0.00 0.01 -0.00 -0.01 0.00 0.00 -0.02 -0.02 0.00 20 1 -0.01 -0.01 -0.00 0.02 0.02 -0.00 -0.22 -0.02 0.07 21 1 -0.01 -0.01 0.00 -0.03 -0.03 -0.01 -0.22 -0.00 0.04 22 1 0.02 -0.01 -0.00 -0.01 0.01 0.02 -0.16 0.10 0.05 23 1 -0.02 -0.00 0.00 -0.01 0.01 0.01 0.19 0.01 -0.01 24 1 -0.01 -0.01 0.01 0.03 -0.01 -0.00 0.17 0.03 -0.08 31 32 33 A A A Frequencies -- 1248.6901 1285.8769 1298.9757 Red. masses -- 2.8157 1.5145 1.2459 Frc consts -- 2.5867 1.4755 1.2386 IR Inten -- 23.1786 93.2540 22.1289 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.00 0.04 -0.05 0.03 0.01 0.09 2 6 -0.01 0.02 0.00 -0.02 -0.02 0.03 -0.04 -0.01 -0.04 3 6 -0.05 -0.02 0.01 -0.11 -0.01 0.04 -0.05 -0.00 -0.04 4 7 0.02 0.27 0.02 0.09 -0.01 -0.01 0.05 0.01 0.00 5 6 0.04 -0.16 0.01 -0.05 -0.00 -0.00 -0.02 -0.00 0.00 6 6 -0.09 0.09 0.00 0.03 -0.02 -0.00 0.02 -0.01 -0.00 7 1 0.16 -0.15 0.02 -0.05 0.06 0.01 -0.02 0.03 0.01 8 1 -0.01 -0.16 -0.33 -0.02 0.05 0.12 -0.02 0.02 0.05 9 1 0.11 0.01 0.37 -0.03 -0.02 -0.09 -0.02 -0.02 -0.04 10 1 0.01 0.09 0.32 -0.04 -0.09 -0.12 -0.03 -0.05 -0.05 11 1 -0.24 -0.12 -0.43 0.11 0.11 0.14 0.06 0.06 0.07 12 6 -0.01 -0.14 -0.01 -0.07 -0.01 0.02 -0.04 0.00 -0.00 13 6 0.03 0.04 -0.01 0.07 0.03 -0.03 0.03 0.01 -0.01 14 1 -0.10 0.00 -0.03 -0.14 -0.03 0.04 -0.05 -0.02 0.02 15 1 -0.07 -0.08 -0.07 -0.14 0.00 -0.17 -0.06 0.00 -0.07 16 1 0.07 -0.10 0.10 0.06 -0.06 0.25 0.02 -0.02 0.08 17 1 0.15 -0.16 0.11 0.20 -0.30 0.23 0.11 -0.11 0.11 18 1 0.02 -0.14 -0.10 -0.16 0.26 -0.31 -0.04 0.04 -0.08 19 8 0.04 -0.06 -0.01 0.01 0.01 -0.00 0.00 0.00 0.01 20 1 0.04 0.04 -0.01 -0.10 0.06 -0.01 0.72 0.04 -0.15 21 1 0.06 0.05 -0.00 0.50 0.06 -0.12 -0.41 0.02 0.15 22 1 0.01 -0.01 0.00 0.11 -0.06 0.06 0.01 -0.01 -0.18 23 1 0.02 0.00 -0.00 -0.14 0.06 0.04 0.13 -0.17 -0.13 24 1 0.03 -0.00 -0.01 0.07 -0.12 0.03 -0.22 0.14 0.03 34 35 36 A A A Frequencies -- 1343.2751 1366.3217 1385.5925 Red. masses -- 1.3007 1.4798 1.2385 Frc consts -- 1.3828 1.6276 1.4010 IR Inten -- 8.3709 10.8981 12.7695 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 0.03 0.04 -0.01 -0.00 -0.00 0.00 2 6 0.07 0.02 -0.02 -0.14 -0.05 0.03 0.01 0.00 -0.01 3 6 0.01 -0.01 -0.00 0.08 0.02 -0.01 -0.03 0.00 0.00 4 7 -0.04 -0.09 0.01 0.03 -0.07 -0.01 0.01 -0.02 -0.00 5 6 0.04 0.03 0.01 0.00 0.02 0.01 -0.05 -0.06 -0.04 6 6 -0.04 0.02 -0.00 -0.03 0.02 -0.00 0.00 0.01 -0.05 7 1 0.04 -0.05 -0.01 0.03 -0.03 -0.01 0.04 0.05 0.19 8 1 0.03 -0.02 -0.10 0.00 -0.04 -0.10 -0.07 0.07 0.08 9 1 0.04 0.04 0.09 0.02 0.02 0.08 0.09 -0.04 0.15 10 1 0.23 0.22 0.12 0.30 0.26 0.11 0.35 0.39 0.25 11 1 -0.28 -0.29 -0.21 -0.33 -0.33 -0.20 0.22 0.23 0.14 12 6 -0.00 0.03 0.00 -0.01 0.03 0.01 0.04 -0.06 0.04 13 6 0.04 0.01 -0.01 -0.00 -0.01 0.01 0.01 0.02 0.03 14 1 -0.05 -0.02 0.00 -0.00 0.00 -0.02 -0.09 0.03 -0.14 15 1 -0.08 0.04 -0.10 0.01 0.02 0.02 -0.08 -0.04 -0.03 16 1 0.02 -0.00 0.10 -0.02 0.03 -0.01 0.03 0.02 -0.10 17 1 0.19 -0.39 0.16 -0.08 0.08 -0.05 -0.24 0.36 -0.19 18 1 -0.21 0.40 -0.17 0.05 -0.06 -0.00 -0.16 0.32 -0.19 19 8 -0.01 0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 20 1 -0.16 -0.07 0.05 0.39 0.10 -0.11 0.01 -0.00 -0.00 21 1 -0.30 -0.07 0.06 0.49 0.10 -0.09 -0.05 -0.00 0.02 22 1 -0.08 0.04 0.00 0.12 -0.05 -0.02 -0.00 -0.00 -0.01 23 1 0.05 0.02 0.02 -0.09 -0.07 -0.06 0.01 -0.00 -0.00 24 1 -0.01 0.06 -0.03 -0.04 -0.11 0.08 0.00 0.01 -0.00 37 38 39 A A A Frequencies -- 1403.1148 1407.5541 1413.3601 Red. masses -- 1.2663 1.2737 1.2520 Frc consts -- 1.4688 1.4867 1.4735 IR Inten -- 25.0685 17.3366 22.1425 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.00 0.00 -0.02 -0.00 0.00 -0.01 -0.00 -0.00 3 6 -0.00 -0.02 -0.00 0.02 0.00 -0.00 0.01 -0.00 -0.00 4 7 -0.02 0.01 -0.02 -0.03 0.02 -0.01 -0.02 -0.00 -0.00 5 6 0.04 0.04 0.02 0.05 0.04 0.04 0.02 0.02 0.01 6 6 0.01 0.02 0.08 -0.04 -0.06 -0.07 -0.02 -0.03 -0.04 7 1 -0.00 -0.09 -0.34 -0.01 0.05 0.39 -0.01 0.04 0.20 8 1 0.03 -0.20 -0.20 0.14 0.32 0.26 0.06 0.15 0.11 9 1 -0.23 -0.05 -0.25 0.29 0.18 0.24 0.15 0.10 0.12 10 1 -0.22 -0.25 -0.17 -0.24 -0.29 -0.19 -0.08 -0.08 -0.05 11 1 -0.10 -0.09 -0.10 -0.13 -0.10 -0.12 -0.05 -0.05 -0.04 12 6 0.05 -0.08 0.04 0.02 -0.03 0.00 0.03 -0.03 0.03 13 6 0.00 0.03 0.03 0.03 -0.02 0.05 -0.06 0.07 -0.09 14 1 -0.03 0.04 -0.09 -0.12 0.01 -0.26 0.18 0.00 0.48 15 1 -0.09 -0.06 -0.04 -0.19 0.11 -0.12 0.35 -0.30 0.22 16 1 0.06 -0.04 -0.09 -0.03 0.16 -0.18 0.10 -0.35 0.33 17 1 -0.24 0.24 -0.19 -0.05 0.02 -0.05 -0.11 0.08 -0.08 18 1 -0.20 0.40 -0.26 -0.06 0.12 -0.08 -0.07 0.17 -0.12 19 8 0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 20 1 0.09 0.01 -0.02 0.06 0.01 -0.01 0.04 0.02 -0.02 21 1 0.03 0.01 -0.00 0.05 0.01 -0.01 0.00 0.02 0.02 22 1 0.04 -0.04 -0.02 0.02 -0.01 -0.01 0.01 -0.01 -0.01 23 1 0.03 -0.01 -0.03 -0.00 -0.01 -0.01 0.00 -0.01 -0.01 24 1 0.03 -0.00 0.01 0.00 -0.01 0.01 0.00 -0.00 0.00 40 41 42 A A A Frequencies -- 1418.2691 1450.4160 1468.3672 Red. masses -- 1.2255 1.8319 1.0851 Frc consts -- 1.4524 2.2706 1.3785 IR Inten -- 4.2596 105.5479 12.6366 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.05 0.04 -0.00 -0.01 0.00 -0.01 0.00 0.00 2 6 0.01 0.00 -0.00 0.06 0.03 -0.01 0.03 -0.07 -0.02 3 6 0.00 -0.01 -0.00 -0.15 -0.03 0.02 -0.01 0.01 0.00 4 7 0.00 -0.00 0.00 0.17 -0.04 -0.04 0.01 -0.01 -0.00 5 6 -0.00 -0.00 -0.00 -0.02 0.02 0.07 -0.00 0.00 0.02 6 6 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.00 7 1 0.00 0.00 0.02 -0.07 0.04 -0.03 -0.03 0.02 -0.03 8 1 -0.00 0.01 0.01 -0.06 -0.02 0.02 -0.03 -0.02 0.00 9 1 0.01 0.00 0.01 0.06 0.05 0.06 0.01 0.01 0.01 10 1 0.02 0.02 0.02 0.30 -0.09 -0.30 0.12 -0.04 -0.13 11 1 -0.01 -0.01 0.00 -0.35 -0.06 -0.41 -0.05 0.09 -0.15 12 6 -0.01 0.01 -0.00 -0.03 0.01 0.03 -0.01 -0.01 -0.02 13 6 -0.00 -0.00 -0.00 -0.01 0.01 0.01 0.00 0.00 0.00 14 1 0.00 -0.00 0.00 -0.04 -0.00 0.00 -0.03 -0.01 0.04 15 1 0.01 0.01 0.00 0.03 -0.05 0.05 -0.02 -0.06 -0.01 16 1 -0.01 0.00 0.00 -0.02 0.02 -0.02 0.00 0.01 -0.05 17 1 0.02 -0.00 0.02 -0.24 0.28 -0.15 0.11 0.15 0.07 18 1 0.02 -0.04 0.03 0.19 -0.30 -0.09 -0.07 0.03 0.16 19 8 -0.00 0.01 0.00 0.01 0.03 0.00 0.00 -0.01 -0.00 20 1 -0.00 -0.04 0.02 -0.10 -0.14 0.10 -0.23 0.52 -0.30 21 1 -0.02 -0.03 -0.02 -0.19 -0.13 -0.07 -0.04 0.42 0.48 22 1 0.39 -0.44 -0.13 -0.01 0.00 -0.01 -0.03 0.02 0.01 23 1 0.48 -0.02 -0.29 0.01 0.07 0.08 0.01 -0.06 -0.07 24 1 0.53 -0.06 0.03 -0.02 0.10 -0.05 0.04 -0.08 0.04 43 44 45 A A A Frequencies -- 1481.9485 1489.1658 1490.3530 Red. masses -- 1.1546 1.0438 1.0376 Frc consts -- 1.4940 1.3639 1.3579 IR Inten -- 18.4326 3.1268 7.9116 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.05 2 6 -0.03 0.02 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.02 3 6 0.05 0.02 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 4 7 -0.07 0.00 0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.00 5 6 -0.01 -0.02 0.04 -0.02 0.00 0.01 0.00 0.00 -0.00 6 6 0.02 0.00 -0.00 -0.03 0.02 0.00 -0.00 0.00 -0.00 7 1 -0.11 0.08 -0.13 0.41 -0.37 0.14 0.01 -0.01 0.01 8 1 -0.23 -0.06 0.10 0.41 0.25 -0.02 0.01 0.01 -0.00 9 1 0.05 -0.07 0.13 -0.24 -0.20 -0.15 -0.00 -0.00 -0.00 10 1 0.34 -0.13 -0.34 0.11 -0.03 -0.12 -0.01 0.00 0.01 11 1 0.02 0.46 -0.35 0.01 0.14 -0.05 -0.00 -0.02 0.01 12 6 0.01 -0.00 -0.02 0.01 0.00 -0.01 -0.00 -0.00 -0.00 13 6 0.01 0.01 0.00 0.02 0.00 -0.01 -0.00 0.00 0.00 14 1 0.00 -0.02 0.13 -0.33 -0.10 0.12 0.01 0.00 0.00 15 1 -0.10 -0.16 -0.07 0.11 -0.20 0.07 -0.01 -0.01 -0.00 16 1 0.06 -0.04 -0.14 -0.14 0.24 0.03 0.01 -0.01 -0.01 17 1 0.17 -0.01 0.11 0.03 0.02 0.00 0.01 0.01 0.00 18 1 -0.11 0.12 0.17 -0.01 0.01 0.06 -0.01 0.00 0.01 19 8 0.00 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 20 1 0.10 -0.17 0.09 0.01 -0.03 0.02 0.05 -0.01 -0.02 21 1 0.06 -0.13 -0.17 0.00 -0.02 -0.03 -0.05 0.02 0.02 22 1 0.01 -0.00 0.02 0.00 -0.00 -0.00 0.16 -0.08 0.68 23 1 0.00 -0.01 -0.02 -0.00 0.00 0.01 0.44 0.22 -0.02 24 1 -0.01 -0.03 0.02 -0.00 0.01 -0.00 -0.44 -0.20 0.12 46 47 48 A A A Frequencies -- 1492.5605 1498.9980 1501.6270 Red. masses -- 1.0500 1.0682 1.0604 Frc consts -- 1.3781 1.4142 1.4087 IR Inten -- 13.7725 0.7481 14.5037 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.05 -0.00 2 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 -0.03 0.00 3 6 0.01 0.01 -0.00 0.02 0.01 -0.00 0.02 -0.00 -0.00 4 7 -0.01 0.00 0.00 -0.03 0.01 0.01 -0.02 0.00 0.00 5 6 -0.02 -0.01 0.02 0.01 -0.00 0.00 0.00 -0.00 0.00 6 6 -0.01 0.00 0.00 0.02 0.01 -0.00 0.01 0.00 -0.00 7 1 0.15 -0.13 0.10 -0.09 0.06 -0.16 -0.01 0.01 -0.05 8 1 0.21 0.09 -0.04 -0.25 -0.05 0.12 -0.08 -0.00 0.05 9 1 -0.10 -0.03 -0.10 0.04 -0.11 0.15 0.01 -0.05 0.05 10 1 0.18 -0.04 -0.16 0.03 -0.05 -0.07 0.02 -0.01 -0.03 11 1 0.01 0.22 -0.14 0.02 0.10 -0.06 0.01 0.04 -0.03 12 6 -0.01 -0.01 0.01 0.02 0.00 0.02 0.01 -0.00 -0.00 13 6 -0.03 -0.03 -0.00 0.02 -0.02 -0.02 0.00 -0.01 -0.01 14 1 0.42 0.15 -0.32 -0.30 -0.06 -0.13 -0.04 -0.01 -0.05 15 1 0.08 0.52 0.04 0.31 0.15 0.19 0.08 0.07 0.05 16 1 0.06 -0.26 0.27 -0.25 0.30 0.34 -0.05 0.05 0.10 17 1 -0.01 -0.03 0.01 -0.22 -0.23 -0.16 -0.00 -0.02 -0.00 18 1 -0.01 0.02 -0.08 0.12 -0.04 -0.29 -0.01 0.03 -0.01 19 8 0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 20 1 -0.00 0.01 -0.01 -0.02 0.04 -0.02 0.04 0.08 -0.07 21 1 -0.00 0.01 0.01 -0.04 0.04 0.05 0.08 0.07 0.06 22 1 -0.01 0.01 0.01 -0.04 0.05 0.04 0.23 -0.26 -0.10 23 1 0.00 -0.03 -0.03 0.02 -0.10 -0.11 0.07 0.45 0.43 24 1 0.01 -0.03 0.02 0.02 -0.14 0.08 -0.10 0.54 -0.30 49 50 51 A A A Frequencies -- 1509.7798 1516.0662 1697.4700 Red. masses -- 1.0532 1.1129 9.4924 Frc consts -- 1.4144 1.5071 16.1151 IR Inten -- 4.5831 13.6174 302.2149 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.01 0.00 2 6 -0.00 0.00 0.00 0.00 0.02 0.00 0.01 -0.04 -0.00 3 6 0.00 0.00 -0.00 -0.03 -0.02 0.00 -0.15 0.69 0.05 4 7 -0.01 0.00 0.00 0.03 -0.01 -0.01 0.03 -0.08 -0.01 5 6 -0.01 -0.02 0.01 0.02 0.02 -0.01 0.01 0.05 -0.00 6 6 -0.00 -0.04 0.03 0.00 0.01 -0.01 -0.01 -0.00 0.01 7 1 -0.22 0.25 0.24 0.01 -0.04 -0.13 0.03 -0.05 -0.06 8 1 0.21 -0.20 -0.35 -0.15 0.03 0.14 0.04 0.02 -0.01 9 1 0.10 0.54 -0.32 0.01 -0.16 0.16 -0.07 -0.03 -0.05 10 1 0.09 0.01 -0.01 -0.12 -0.01 0.05 -0.17 0.01 0.05 11 1 0.02 0.11 -0.05 -0.06 -0.18 0.04 -0.09 -0.25 0.09 12 6 0.01 -0.02 -0.02 -0.01 -0.05 -0.04 0.01 -0.01 -0.00 13 6 0.01 -0.01 -0.01 -0.00 -0.01 -0.02 -0.00 0.01 0.00 14 1 -0.19 -0.04 -0.05 -0.07 0.00 -0.15 -0.03 0.00 -0.02 15 1 0.15 0.04 0.09 0.20 0.19 0.12 0.02 -0.01 0.02 16 1 -0.13 0.17 0.16 -0.11 0.08 0.26 -0.00 0.01 0.01 17 1 0.08 0.10 0.04 0.30 0.44 0.16 0.02 0.10 -0.02 18 1 -0.08 0.07 0.11 -0.26 0.18 0.42 -0.05 0.07 0.04 19 8 0.00 -0.00 -0.00 -0.00 0.02 0.00 0.09 -0.42 -0.03 20 1 0.03 -0.04 0.02 0.04 -0.09 0.05 -0.08 -0.16 0.08 21 1 0.01 -0.03 -0.04 0.02 -0.07 -0.09 -0.17 -0.17 -0.07 22 1 0.01 -0.01 0.00 -0.02 0.03 0.00 0.13 -0.11 -0.04 23 1 0.00 0.01 0.01 -0.03 -0.04 -0.02 0.06 0.06 0.00 24 1 -0.01 0.01 -0.01 -0.00 -0.04 0.02 0.05 0.06 -0.01 52 53 54 A A A Frequencies -- 3016.0082 3018.4949 3028.2990 Red. masses -- 1.0621 1.0740 1.0355 Frc consts -- 5.6922 5.7653 5.5948 IR Inten -- 21.3798 27.3947 14.7538 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 2 6 0.00 -0.06 -0.03 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 4 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 5 6 -0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.00 -0.00 6 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.01 7 1 -0.00 0.00 -0.00 -0.01 -0.01 0.00 0.12 0.12 -0.04 8 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.07 -0.12 0.10 9 1 0.00 0.00 0.00 -0.00 0.00 0.00 -0.08 0.04 0.05 10 1 0.00 -0.00 0.00 -0.03 0.04 -0.03 -0.00 0.00 -0.00 11 1 0.01 -0.00 -0.00 0.11 -0.07 -0.07 -0.02 0.01 0.01 12 6 0.00 0.00 0.00 0.04 -0.01 -0.07 -0.00 0.00 0.00 13 6 0.00 -0.00 0.00 -0.01 0.00 0.01 0.02 -0.03 0.03 14 1 -0.00 0.01 0.00 0.00 -0.03 -0.01 -0.14 0.60 0.12 15 1 0.00 -0.00 -0.00 0.08 -0.01 -0.11 0.32 -0.03 -0.44 16 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.41 -0.25 -0.08 17 1 0.02 0.00 -0.02 -0.57 0.04 0.77 0.03 -0.00 -0.03 18 1 -0.04 -0.03 -0.01 0.14 0.09 0.02 -0.01 -0.01 0.00 19 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 1 0.09 0.40 0.74 0.00 0.02 0.03 -0.00 0.00 0.00 21 1 -0.15 0.34 -0.36 0.00 -0.00 0.00 0.01 -0.01 0.01 22 1 -0.07 -0.08 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.00 23 1 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 24 1 -0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3031.9725 3039.6854 3041.9077 Red. masses -- 1.0375 1.0387 1.0606 Frc consts -- 5.6192 5.6546 5.7820 IR Inten -- 34.1781 36.3052 37.1571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.05 0.00 0.02 0.00 -0.00 -0.00 2 6 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 3 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 4 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.03 -0.00 0.06 6 6 -0.03 -0.02 -0.03 0.00 0.00 -0.00 0.01 0.00 -0.01 7 1 0.47 0.48 -0.14 -0.01 -0.01 0.00 -0.03 -0.03 0.01 8 1 0.22 -0.39 0.32 -0.00 0.00 -0.00 0.05 -0.07 0.06 9 1 -0.31 0.17 0.18 0.00 0.00 -0.00 -0.09 0.05 0.05 10 1 0.00 -0.01 0.00 -0.02 0.03 -0.02 -0.22 0.40 -0.30 11 1 -0.06 0.03 0.03 0.05 -0.03 -0.03 0.61 -0.34 -0.39 12 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 13 6 -0.00 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 14 1 0.04 -0.17 -0.03 -0.00 0.01 0.00 -0.00 0.01 0.00 15 1 -0.09 0.01 0.12 0.00 -0.00 -0.00 -0.02 0.00 0.03 16 1 0.09 0.06 0.02 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 17 1 -0.02 0.00 0.02 0.00 -0.00 -0.01 0.08 -0.01 -0.11 18 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.01 19 8 -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 0.01 0.06 0.10 -0.00 -0.02 -0.03 21 1 -0.00 0.00 -0.00 0.02 -0.05 0.05 -0.01 0.02 -0.02 22 1 0.01 0.01 -0.00 0.49 0.52 -0.05 -0.03 -0.04 0.00 23 1 0.00 -0.01 0.01 0.12 -0.29 0.30 -0.01 0.02 -0.02 24 1 -0.00 -0.01 -0.01 -0.05 -0.25 -0.46 0.00 0.02 0.04 58 59 60 A A A Frequencies -- 3048.6456 3079.3416 3089.2337 Red. masses -- 1.0973 1.1030 1.1012 Frc consts -- 6.0087 6.1620 6.1920 IR Inten -- 10.4350 6.6279 34.8982 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 2 6 0.02 -0.03 0.08 0.00 -0.00 0.00 -0.00 0.00 -0.00 3 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 7 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 5 6 0.00 0.00 -0.00 0.05 -0.05 0.01 0.02 -0.02 0.01 6 6 -0.00 0.00 0.00 -0.00 0.05 -0.02 -0.01 -0.01 0.01 7 1 0.00 0.00 -0.00 -0.27 -0.26 0.07 0.08 0.08 -0.02 8 1 -0.00 0.00 -0.00 0.20 -0.33 0.28 -0.04 0.06 -0.05 9 1 0.00 -0.00 -0.00 0.09 -0.04 -0.06 0.06 -0.04 -0.04 10 1 0.01 -0.02 0.01 -0.23 0.44 -0.35 -0.09 0.17 -0.14 11 1 -0.02 0.01 0.01 -0.35 0.20 0.23 -0.11 0.06 0.07 12 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.01 -0.01 13 6 0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.07 -0.04 14 1 -0.00 0.02 0.00 0.03 -0.11 -0.02 -0.16 0.66 0.12 15 1 0.01 -0.00 -0.01 0.01 0.00 -0.02 -0.22 -0.00 0.30 16 1 -0.01 -0.00 -0.00 -0.08 -0.04 -0.02 0.43 0.23 0.08 17 1 -0.02 0.00 0.03 -0.01 0.00 0.02 -0.06 0.01 0.09 18 1 -0.02 -0.01 -0.00 0.05 0.03 0.01 -0.13 -0.09 -0.03 19 8 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 20 1 -0.05 -0.25 -0.41 0.00 0.00 0.00 0.00 -0.00 -0.00 21 1 -0.24 0.58 -0.56 -0.00 0.01 -0.01 0.00 -0.01 0.01 22 1 0.06 0.06 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 23 1 0.05 -0.12 0.12 0.00 -0.00 0.00 -0.00 0.00 -0.00 24 1 0.00 0.02 0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 61 62 63 A A A Frequencies -- 3093.4323 3095.8060 3100.5510 Red. masses -- 1.0998 1.0977 1.0998 Frc consts -- 6.2010 6.1983 6.2296 IR Inten -- 37.8141 10.3644 22.6826 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.08 -0.03 2 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 3 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 4 7 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 5 6 -0.02 0.03 -0.01 -0.01 0.01 -0.01 0.00 -0.00 0.00 6 6 0.03 0.04 -0.04 0.02 0.02 -0.02 -0.00 -0.00 0.00 7 1 -0.33 -0.33 0.09 -0.19 -0.19 0.05 0.01 0.01 -0.00 8 1 0.19 -0.30 0.26 0.11 -0.18 0.15 -0.00 0.00 -0.00 9 1 -0.18 0.11 0.11 -0.13 0.08 0.08 0.01 -0.01 -0.01 10 1 0.17 -0.32 0.25 0.07 -0.14 0.11 -0.00 0.01 -0.01 11 1 0.13 -0.07 -0.08 0.05 -0.03 -0.03 -0.00 0.00 0.00 12 6 -0.00 -0.01 -0.01 0.02 0.02 0.01 0.00 0.00 -0.00 13 6 0.04 -0.01 -0.03 -0.07 -0.02 0.03 0.00 0.00 -0.00 14 1 -0.05 0.24 0.04 -0.00 -0.05 -0.00 0.00 0.00 -0.00 15 1 -0.25 0.02 0.36 0.30 -0.03 -0.44 -0.02 0.00 0.03 16 1 -0.13 -0.09 -0.04 0.49 0.29 0.11 -0.03 -0.02 -0.01 17 1 -0.03 0.00 0.04 0.02 0.00 -0.02 -0.00 0.00 0.01 18 1 0.08 0.05 0.02 -0.32 -0.21 -0.07 -0.01 -0.00 -0.00 19 8 -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 -0.01 0.01 0.04 0.08 21 1 -0.00 -0.00 0.00 0.01 -0.01 0.01 -0.01 0.02 -0.02 22 1 0.00 0.00 0.00 0.02 0.02 -0.00 0.45 0.47 -0.06 23 1 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.11 0.20 -0.23 24 1 -0.00 -0.00 -0.01 0.00 0.01 0.03 0.05 0.30 0.60 64 65 66 A A A Frequencies -- 3117.0727 3119.3401 3122.3861 Red. masses -- 1.1019 1.1000 1.0951 Frc consts -- 6.3082 6.3065 6.2903 IR Inten -- 20.4370 16.6566 31.9673 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.08 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 6 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 3 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 4 7 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 5 6 -0.00 0.00 0.00 -0.02 0.02 -0.00 -0.01 0.01 -0.00 6 6 -0.00 0.00 0.00 -0.07 0.04 0.02 -0.03 0.02 0.01 7 1 0.01 0.01 -0.00 0.11 0.13 -0.03 0.03 0.04 -0.01 8 1 0.00 -0.01 0.01 0.13 -0.24 0.21 0.07 -0.13 0.11 9 1 0.03 -0.02 -0.02 0.59 -0.33 -0.38 0.26 -0.15 -0.17 10 1 0.00 -0.00 0.00 0.06 -0.12 0.10 0.04 -0.07 0.06 11 1 0.00 -0.00 -0.00 0.13 -0.08 -0.09 0.08 -0.05 -0.06 12 6 0.00 0.00 0.00 0.03 0.02 0.00 -0.06 -0.04 -0.00 13 6 0.00 0.00 -0.00 0.01 0.01 -0.00 -0.03 -0.02 0.01 14 1 0.00 -0.01 -0.00 0.01 -0.03 -0.01 -0.03 0.09 0.02 15 1 -0.01 0.00 0.01 -0.04 0.00 0.06 0.10 -0.01 -0.15 16 1 -0.02 -0.01 -0.00 -0.10 -0.06 -0.02 0.29 0.17 0.07 17 1 -0.01 0.00 0.01 -0.03 0.00 0.05 0.08 -0.01 -0.13 18 1 -0.05 -0.03 -0.01 -0.33 -0.21 -0.08 0.65 0.42 0.15 19 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 1 -0.01 -0.04 -0.08 -0.00 -0.00 -0.01 -0.00 0.01 0.02 21 1 -0.04 0.09 -0.08 0.01 -0.02 0.02 -0.01 0.03 -0.03 22 1 0.10 0.10 0.00 -0.01 -0.01 0.00 0.01 0.01 -0.00 23 1 -0.25 0.55 -0.55 0.02 -0.04 0.04 -0.01 0.02 -0.03 24 1 -0.04 -0.26 -0.45 0.00 0.01 0.02 -0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 7 and mass 14.00307 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 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 Molecular mass: 129.11536 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 875.695739 1551.161972 2140.864569 X 0.999695 0.024625 0.001648 Y -0.024631 0.999690 0.003699 Z -0.001557 -0.003739 0.999992 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09891 0.05584 0.04046 Rotational constants (GHZ): 2.06092 1.16348 0.84300 Zero-point vibrational energy 564725.9 (Joules/Mol) 134.97274 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 57.90 91.56 145.92 165.38 192.08 (Kelvin) 278.82 311.15 329.51 364.51 455.22 515.18 584.45 617.41 727.00 835.83 878.04 1046.59 1121.69 1137.36 1191.49 1285.06 1357.62 1441.64 1480.40 1557.09 1564.54 1583.23 1592.44 1609.57 1673.98 1796.59 1850.09 1868.94 1932.67 1965.83 1993.56 2018.77 2025.16 2033.51 2040.57 2086.83 2112.65 2132.19 2142.58 2144.29 2147.46 2156.72 2160.51 2172.24 2181.28 2442.28 4339.36 4342.94 4357.05 4362.33 4373.43 4376.63 4386.32 4430.49 4444.72 4450.76 4454.17 4461.00 4484.77 4488.03 4492.42 Zero-point correction= 0.215093 (Hartree/Particle) Thermal correction to Energy= 0.226485 Thermal correction to Enthalpy= 0.227429 Thermal correction to Gibbs Free Energy= 0.177695 Sum of electronic and zero-point Energies= -405.687188 Sum of electronic and thermal Energies= -405.675796 Sum of electronic and thermal Enthalpies= -405.674852 Sum of electronic and thermal Free Energies= -405.724585 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 142.121 40.428 104.673 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.480 Rotational 0.889 2.981 29.454 Vibrational 140.344 34.467 34.739 Vibration 1 0.594 1.981 5.247 Vibration 2 0.597 1.972 4.341 Vibration 3 0.604 1.948 3.427 Vibration 4 0.608 1.937 3.184 Vibration 5 0.613 1.920 2.895 Vibration 6 0.635 1.848 2.191 Vibration 7 0.645 1.816 1.990 Vibration 8 0.652 1.797 1.887 Vibration 9 0.665 1.757 1.707 Vibration 10 0.703 1.642 1.329 Vibration 11 0.733 1.559 1.130 Vibration 12 0.771 1.457 0.940 Vibration 13 0.790 1.407 0.862 Vibration 14 0.861 1.238 0.645 Vibration 15 0.938 1.073 0.484 Vibration 16 0.969 1.010 0.432 Q Log10(Q) Ln(Q) Total Bot 0.184475D-81 -81.734063 -188.199636 Total V=0 0.159091D+18 17.201646 39.608255 Vib (Bot) 0.524047D-95 -95.280630 -219.391757 Vib (Bot) 1 0.514159D+01 0.711098 1.637363 Vib (Bot) 2 0.324365D+01 0.511034 1.176698 Vib (Bot) 3 0.202293D+01 0.305981 0.704547 Vib (Bot) 4 0.177987D+01 0.250389 0.576543 Vib (Bot) 5 0.152568D+01 0.183464 0.422441 Vib (Bot) 6 0.103132D+01 0.013394 0.030842 Vib (Bot) 7 0.916078D+00 -0.038068 -0.087654 Vib (Bot) 8 0.860363D+00 -0.065318 -0.150401 Vib (Bot) 9 0.769145D+00 -0.113992 -0.262476 Vib (Bot) 10 0.595415D+00 -0.225180 -0.518497 Vib (Bot) 11 0.512545D+00 -0.290268 -0.668368 Vib (Bot) 12 0.436769D+00 -0.359748 -0.828351 Vib (Bot) 13 0.406310D+00 -0.391143 -0.900640 Vib (Bot) 14 0.323731D+00 -0.489816 -1.127843 Vib (Bot) 15 0.262060D+00 -0.581600 -1.339184 Vib (Bot) 16 0.242089D+00 -0.616025 -1.418450 Vib (V=0) 0.451939D+04 3.655080 8.416133 Vib (V=0) 1 0.566585D+01 0.753265 1.734456 Vib (V=0) 2 0.378196D+01 0.577717 1.330242 Vib (V=0) 3 0.258381D+01 0.412260 0.949263 Vib (V=0) 4 0.234877D+01 0.370841 0.853892 Vib (V=0) 5 0.210552D+01 0.323360 0.744564 Vib (V=0) 6 0.164613D+01 0.216465 0.498430 Vib (V=0) 7 0.154365D+01 0.188548 0.434148 Vib (V=0) 8 0.149510D+01 0.174670 0.402193 Vib (V=0) 9 0.141738D+01 0.151486 0.348809 Vib (V=0) 10 0.127751D+01 0.106364 0.244911 Vib (V=0) 11 0.121603D+01 0.084945 0.195593 Vib (V=0) 12 0.116390D+01 0.065917 0.151779 Vib (V=0) 13 0.114427D+01 0.058530 0.134769 Vib (V=0) 14 0.109565D+01 0.039673 0.091350 Vib (V=0) 15 0.106451D+01 0.027151 0.062518 Vib (V=0) 16 0.105552D+01 0.023468 0.054037 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.576661D+08 7.760921 17.870180 Rotational 0.610443D+06 5.785645 13.321941 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000460 -0.000000336 -0.000001600 2 6 -0.000001609 -0.000001657 -0.000000517 3 6 -0.000000211 0.000004941 -0.000001616 4 7 0.000001832 -0.000007016 0.000000485 5 6 0.000001422 -0.000005317 -0.000002647 6 6 -0.000001352 0.000002378 -0.000002678 7 1 0.000000900 0.000000128 -0.000001142 8 1 -0.000000897 0.000002214 0.000002312 9 1 0.000001361 0.000000241 0.000000031 10 1 0.000001123 0.000002852 -0.000001290 11 1 -0.000000372 0.000000287 0.000001156 12 6 -0.000000889 0.000003149 0.000004266 13 6 -0.000000245 0.000000981 -0.000003369 14 1 0.000000166 0.000000188 0.000000764 15 1 -0.000000215 -0.000001017 -0.000000006 16 1 0.000001719 -0.000000756 0.000001108 17 1 -0.000001277 0.000002516 0.000000490 18 1 -0.000000272 -0.000000584 -0.000000030 19 8 0.000000408 0.000001523 0.000004198 20 1 -0.000000592 -0.000001433 -0.000000922 21 1 0.000000427 -0.000001447 -0.000000568 22 1 -0.000000241 -0.000000541 -0.000000014 23 1 0.000000213 -0.000000465 0.000001364 24 1 -0.000000941 -0.000000830 0.000000225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007016 RMS 0.000001880 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009715 RMS 0.000001916 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 --- 0.00099 0.00175 0.00210 0.00226 0.00266 Eigenvalues --- 0.00516 0.00677 0.01846 0.03604 0.04206 Eigenvalues --- 0.04251 0.04298 0.04356 0.04404 0.04422 Eigenvalues --- 0.04447 0.04464 0.04564 0.04614 0.04779 Eigenvalues --- 0.05043 0.07770 0.08377 0.08542 0.10862 Eigenvalues --- 0.11981 0.12063 0.12158 0.12287 0.12391 Eigenvalues --- 0.13162 0.13729 0.14776 0.15982 0.16091 Eigenvalues --- 0.16234 0.19352 0.20485 0.22548 0.22963 Eigenvalues --- 0.23245 0.24031 0.27456 0.27764 0.28928 Eigenvalues --- 0.30222 0.32125 0.32305 0.32947 0.33121 Eigenvalues --- 0.33127 0.33236 0.33274 0.33326 0.33453 Eigenvalues --- 0.33613 0.33687 0.34240 0.34284 0.34515 Eigenvalues --- 0.34662 0.35710 0.36118 0.41634 0.47739 Eigenvalues --- 0.78013 Angle between quadratic step and forces= 78.71 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013176 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88319 0.00000 0.00000 0.00001 0.00001 2.88319 R2 2.06429 0.00000 0.00000 0.00000 0.00000 2.06429 R3 2.05914 -0.00000 0.00000 -0.00000 -0.00000 2.05914 R4 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R5 2.89016 0.00000 0.00000 0.00001 0.00001 2.89017 R6 2.07039 -0.00000 0.00000 -0.00000 -0.00000 2.07039 R7 2.06750 -0.00000 0.00000 -0.00000 -0.00000 2.06750 R8 2.58872 -0.00000 0.00000 0.00000 0.00000 2.58872 R9 2.31480 -0.00000 0.00000 -0.00000 -0.00000 2.31480 R10 2.77618 0.00000 0.00000 0.00001 0.00001 2.77618 R11 2.76103 0.00000 0.00000 0.00001 0.00001 2.76104 R12 2.88930 -0.00000 0.00000 -0.00002 -0.00002 2.88928 R13 2.06167 0.00000 0.00000 0.00001 0.00001 2.06168 R14 2.06439 0.00000 0.00000 0.00000 0.00000 2.06440 R15 2.06594 0.00000 0.00000 0.00000 0.00000 2.06594 R16 2.06316 0.00000 0.00000 0.00001 0.00001 2.06316 R17 2.05926 0.00000 0.00000 0.00000 0.00000 2.05926 R18 2.89238 -0.00000 0.00000 -0.00001 -0.00001 2.89237 R19 2.06908 0.00000 0.00000 0.00001 0.00001 2.06909 R20 2.05531 0.00000 0.00000 0.00000 0.00000 2.05531 R21 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R22 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R23 2.06221 0.00000 0.00000 0.00001 0.00001 2.06222 A1 1.92271 0.00000 0.00000 0.00000 0.00000 1.92272 A2 1.93842 -0.00000 0.00000 -0.00001 -0.00001 1.93841 A3 1.93923 0.00000 0.00000 0.00000 0.00000 1.93923 A4 1.89669 0.00000 0.00000 0.00001 0.00001 1.89671 A5 1.89348 -0.00000 0.00000 -0.00001 -0.00001 1.89347 A6 1.87172 0.00000 0.00000 0.00001 0.00001 1.87173 A7 1.96061 0.00000 0.00000 -0.00000 -0.00000 1.96061 A8 1.91788 -0.00000 0.00000 -0.00001 -0.00001 1.91786 A9 1.92379 -0.00000 0.00000 -0.00000 -0.00000 1.92379 A10 1.89648 0.00000 0.00000 0.00000 0.00000 1.89648 A11 1.91159 0.00000 0.00000 0.00000 0.00000 1.91159 A12 1.85003 0.00000 0.00000 0.00001 0.00001 1.85003 A13 2.06358 0.00001 0.00000 0.00002 0.00002 2.06361 A14 2.10895 -0.00000 0.00000 0.00000 0.00000 2.10895 A15 2.11065 -0.00001 0.00000 -0.00002 -0.00002 2.11063 A16 2.04821 -0.00001 0.00000 -0.00003 -0.00003 2.04818 A17 2.17348 0.00001 0.00000 0.00001 0.00001 2.17350 A18 2.06027 0.00000 0.00000 0.00000 0.00000 2.06027 A19 1.99621 0.00000 0.00000 -0.00001 -0.00001 1.99619 A20 1.88140 -0.00000 0.00000 0.00001 0.00001 1.88141 A21 1.86899 0.00000 0.00000 -0.00000 -0.00000 1.86899 A22 1.90488 0.00000 0.00000 0.00003 0.00003 1.90490 A23 1.92564 -0.00000 0.00000 -0.00002 -0.00002 1.92561 A24 1.88308 -0.00000 0.00000 -0.00000 -0.00000 1.88308 A25 1.91660 0.00000 0.00000 0.00000 0.00000 1.91660 A26 1.95059 -0.00000 0.00000 -0.00002 -0.00002 1.95057 A27 1.92448 0.00000 0.00000 0.00002 0.00002 1.92450 A28 1.88526 0.00000 0.00000 -0.00000 -0.00000 1.88526 A29 1.88761 -0.00000 0.00000 -0.00002 -0.00002 1.88759 A30 1.89779 0.00000 0.00000 0.00002 0.00002 1.89781 A31 1.99823 -0.00000 0.00000 -0.00003 -0.00003 1.99820 A32 1.88160 0.00000 0.00000 0.00002 0.00002 1.88162 A33 1.90270 0.00000 0.00000 -0.00001 -0.00001 1.90269 A34 1.91022 0.00000 0.00000 0.00002 0.00002 1.91024 A35 1.91291 -0.00000 0.00000 -0.00000 -0.00000 1.91290 A36 1.85240 -0.00000 0.00000 -0.00000 -0.00000 1.85240 A37 1.92061 -0.00000 0.00000 0.00001 0.00001 1.92062 A38 1.93877 0.00000 0.00000 -0.00000 -0.00000 1.93877 A39 1.94654 0.00000 0.00000 0.00000 0.00000 1.94654 A40 1.88965 -0.00000 0.00000 0.00000 0.00000 1.88965 A41 1.88122 -0.00000 0.00000 -0.00000 -0.00000 1.88122 A42 1.88506 -0.00000 0.00000 -0.00001 -0.00001 1.88506 D1 -3.12715 0.00000 0.00000 0.00025 0.00025 -3.12689 D2 -1.01365 0.00000 0.00000 0.00025 0.00025 -1.01340 D3 1.01902 0.00000 0.00000 0.00025 0.00025 1.01927 D4 -1.02477 0.00000 0.00000 0.00026 0.00026 -1.02450 D5 1.08873 0.00000 0.00000 0.00026 0.00026 1.08899 D6 3.12140 0.00000 0.00000 0.00026 0.00026 3.12166 D7 1.05716 0.00000 0.00000 0.00026 0.00026 1.05742 D8 -3.11253 0.00000 0.00000 0.00026 0.00026 -3.11227 D9 -1.07986 0.00000 0.00000 0.00026 0.00026 -1.07961 D10 -3.03560 0.00000 0.00000 0.00014 0.00014 -3.03545 D11 0.10908 -0.00000 0.00000 0.00009 0.00009 0.10917 D12 1.12185 0.00000 0.00000 0.00016 0.00016 1.12201 D13 -2.01665 0.00000 0.00000 0.00010 0.00010 -2.01655 D14 -0.89168 -0.00000 0.00000 0.00015 0.00015 -0.89154 D15 2.25299 -0.00000 0.00000 0.00009 0.00009 2.25308 D16 -3.12569 -0.00000 0.00000 -0.00000 -0.00000 -3.12569 D17 -0.03846 -0.00000 0.00000 -0.00027 -0.00027 -0.03874 D18 0.01282 -0.00000 0.00000 0.00006 0.00006 0.01287 D19 3.10004 -0.00000 0.00000 -0.00022 -0.00022 3.09982 D20 -1.37685 -0.00000 0.00000 -0.00010 -0.00010 -1.37694 D21 0.74492 0.00000 0.00000 -0.00006 -0.00006 0.74485 D22 2.76712 -0.00000 0.00000 -0.00006 -0.00006 2.76705 D23 1.81549 -0.00000 0.00000 0.00016 0.00016 1.81565 D24 -2.34593 0.00000 0.00000 0.00019 0.00019 -2.34574 D25 -0.32373 0.00000 0.00000 0.00019 0.00019 -0.32354 D26 1.83550 -0.00000 0.00000 0.00022 0.00022 1.83571 D27 -2.31760 0.00000 0.00000 0.00024 0.00024 -2.31736 D28 -0.31398 0.00000 0.00000 0.00024 0.00024 -0.31373 D29 -1.36081 -0.00000 0.00000 -0.00006 -0.00006 -1.36087 D30 0.76928 -0.00000 0.00000 -0.00004 -0.00004 0.76924 D31 2.77290 -0.00000 0.00000 -0.00003 -0.00003 2.77287 D32 3.13395 0.00000 0.00000 -0.00018 -0.00018 3.13376 D33 -1.05737 -0.00000 0.00000 -0.00020 -0.00020 -1.05757 D34 1.05564 0.00000 0.00000 -0.00018 -0.00018 1.05546 D35 1.02514 -0.00000 0.00000 -0.00021 -0.00021 1.02492 D36 3.11700 -0.00000 0.00000 -0.00023 -0.00023 3.11677 D37 -1.05317 -0.00000 0.00000 -0.00021 -0.00021 -1.05338 D38 -1.04110 -0.00000 0.00000 -0.00021 -0.00021 -1.04132 D39 1.05076 -0.00000 0.00000 -0.00023 -0.00023 1.05053 D40 -3.11941 -0.00000 0.00000 -0.00020 -0.00020 -3.11962 D41 -3.12586 0.00000 0.00000 -0.00014 -0.00014 -3.12600 D42 -1.03345 0.00000 0.00000 -0.00013 -0.00013 -1.03358 D43 1.07047 0.00000 0.00000 -0.00014 -0.00014 1.07033 D44 1.04292 -0.00000 0.00000 -0.00016 -0.00016 1.04276 D45 3.13533 -0.00000 0.00000 -0.00015 -0.00015 3.13517 D46 -1.04393 -0.00000 0.00000 -0.00016 -0.00016 -1.04410 D47 -0.98190 -0.00000 0.00000 -0.00017 -0.00017 -0.98207 D48 1.11051 -0.00000 0.00000 -0.00016 -0.00016 1.11035 D49 -3.06875 -0.00000 0.00000 -0.00017 -0.00017 -3.06892 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000491 0.001800 YES RMS Displacement 0.000132 0.001200 YES Predicted change in Energy=-2.613973D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5257 -DE/DX = 0.0 ! ! R2 R(1,22) 1.0924 -DE/DX = 0.0 ! ! R3 R(1,23) 1.0897 -DE/DX = 0.0 ! ! R4 R(1,24) 1.0905 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5294 -DE/DX = 0.0 ! ! R6 R(2,20) 1.0956 -DE/DX = 0.0 ! ! R7 R(2,21) 1.0941 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3699 -DE/DX = 0.0 ! ! R9 R(3,19) 1.2249 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4691 -DE/DX = 0.0 ! ! R11 R(4,12) 1.4611 -DE/DX = 0.0 ! ! R12 R(5,6) 1.529 -DE/DX = 0.0 ! ! R13 R(5,10) 1.091 -DE/DX = 0.0 ! ! R14 R(5,11) 1.0924 -DE/DX = 0.0 ! ! R15 R(6,7) 1.0932 -DE/DX = 0.0 ! ! R16 R(6,8) 1.0918 -DE/DX = 0.0 ! ! R17 R(6,9) 1.0897 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5306 -DE/DX = 0.0 ! ! R19 R(12,17) 1.0949 -DE/DX = 0.0 ! ! R20 R(12,18) 1.0876 -DE/DX = 0.0 ! ! R21 R(13,14) 1.0931 -DE/DX = 0.0 ! ! R22 R(13,15) 1.0921 -DE/DX = 0.0 ! ! R23 R(13,16) 1.0913 -DE/DX = 0.0 ! ! A1 A(2,1,22) 110.1634 -DE/DX = 0.0 ! ! A2 A(2,1,23) 111.0632 -DE/DX = 0.0 ! ! A3 A(2,1,24) 111.1097 -DE/DX = 0.0 ! ! A4 A(22,1,23) 108.6724 -DE/DX = 0.0 ! ! A5 A(22,1,24) 108.4884 -DE/DX = 0.0 ! ! A6 A(23,1,24) 107.2418 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.3348 -DE/DX = 0.0 ! ! A8 A(1,2,20) 109.8863 -DE/DX = 0.0 ! ! A9 A(1,2,21) 110.2253 -DE/DX = 0.0 ! ! A10 A(3,2,20) 108.6603 -DE/DX = 0.0 ! ! A11 A(3,2,21) 109.5259 -DE/DX = 0.0 ! ! A12 A(20,2,21) 105.9987 -DE/DX = 0.0 ! ! A13 A(2,3,4) 118.2346 -DE/DX = 0.0 ! ! A14 A(2,3,19) 120.8338 -DE/DX = 0.0 ! ! A15 A(4,3,19) 120.9313 -DE/DX = 0.0 ! ! A16 A(3,4,5) 117.3538 -DE/DX = 0.0 ! ! A17 A(3,4,12) 124.5315 -DE/DX = 0.0 ! ! A18 A(5,4,12) 118.0445 -DE/DX = 0.0 ! ! A19 A(4,5,6) 114.3742 -DE/DX = 0.0 ! ! A20 A(4,5,10) 107.7961 -DE/DX = 0.0 ! ! A21 A(4,5,11) 107.0855 -DE/DX = 0.0 ! ! A22 A(6,5,10) 109.1414 -DE/DX = 0.0 ! ! A23 A(6,5,11) 110.3308 -DE/DX = 0.0 ! ! A24 A(10,5,11) 107.8925 -DE/DX = 0.0 ! ! A25 A(5,6,7) 109.813 -DE/DX = 0.0 ! ! A26 A(5,6,8) 111.7607 -DE/DX = 0.0 ! ! A27 A(5,6,9) 110.2644 -DE/DX = 0.0 ! ! A28 A(7,6,8) 108.0174 -DE/DX = 0.0 ! ! A29 A(7,6,9) 108.152 -DE/DX = 0.0 ! ! A30 A(8,6,9) 108.7351 -DE/DX = 0.0 ! ! A31 A(4,12,13) 114.49 -DE/DX = 0.0 ! ! A32 A(4,12,17) 107.8077 -DE/DX = 0.0 ! ! A33 A(4,12,18) 109.0166 -DE/DX = 0.0 ! ! A34 A(13,12,17) 109.4477 -DE/DX = 0.0 ! ! A35 A(13,12,18) 109.6015 -DE/DX = 0.0 ! ! A36 A(17,12,18) 106.1348 -DE/DX = 0.0 ! ! A37 A(12,13,14) 110.0428 -DE/DX = 0.0 ! ! A38 A(12,13,15) 111.0836 -DE/DX = 0.0 ! ! A39 A(12,13,16) 111.5284 -DE/DX = 0.0 ! ! A40 A(14,13,15) 108.2691 -DE/DX = 0.0 ! ! A41 A(14,13,16) 107.7858 -DE/DX = 0.0 ! ! A42 A(15,13,16) 108.0061 -DE/DX = 0.0 ! ! D1 D(22,1,2,3) -179.1723 -DE/DX = 0.0 ! ! D2 D(22,1,2,20) -58.0778 -DE/DX = 0.0 ! ! D3 D(22,1,2,21) 58.3854 -DE/DX = 0.0 ! ! D4 D(23,1,2,3) -58.7148 -DE/DX = 0.0 ! ! D5 D(23,1,2,20) 62.3798 -DE/DX = 0.0 ! ! D6 D(23,1,2,21) 178.8429 -DE/DX = 0.0 ! ! D7 D(24,1,2,3) 60.5706 -DE/DX = 0.0 ! ! D8 D(24,1,2,20) -178.3348 -DE/DX = 0.0 ! ! D9 D(24,1,2,21) -61.8717 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -173.9268 -DE/DX = 0.0 ! ! D11 D(1,2,3,19) 6.25 -DE/DX = 0.0 ! ! D12 D(20,2,3,4) 64.2775 -DE/DX = 0.0 ! ! D13 D(20,2,3,19) -115.5457 -DE/DX = 0.0 ! ! D14 D(21,2,3,4) -51.0897 -DE/DX = 0.0 ! ! D15 D(21,2,3,19) 129.0871 -DE/DX = 0.0 ! ! D16 D(2,3,4,5) -179.0888 -DE/DX = 0.0 ! ! D17 D(2,3,4,12) -2.2038 -DE/DX = 0.0 ! ! D18 D(19,3,4,5) 0.7343 -DE/DX = 0.0 ! ! D19 D(19,3,4,12) 177.6192 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) -78.8875 -DE/DX = 0.0 ! ! D21 D(3,4,5,10) 42.6805 -DE/DX = 0.0 ! ! D22 D(3,4,5,11) 158.5441 -DE/DX = 0.0 ! ! D23 D(12,4,5,6) 104.02 -DE/DX = 0.0 ! ! D24 D(12,4,5,10) -134.412 -DE/DX = 0.0 ! ! D25 D(12,4,5,11) -18.5485 -DE/DX = 0.0 ! ! D26 D(3,4,12,13) 105.1662 -DE/DX = 0.0 ! ! D27 D(3,4,12,17) -132.7885 -DE/DX = 0.0 ! ! D28 D(3,4,12,18) -17.9895 -DE/DX = 0.0 ! ! D29 D(5,4,12,13) -77.9687 -DE/DX = 0.0 ! ! D30 D(5,4,12,17) 44.0766 -DE/DX = 0.0 ! ! D31 D(5,4,12,18) 158.8757 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) 179.5619 -DE/DX = 0.0 ! ! D33 D(4,5,6,8) -60.583 -DE/DX = 0.0 ! ! D34 D(4,5,6,9) 60.4835 -DE/DX = 0.0 ! ! D35 D(10,5,6,7) 58.736 -DE/DX = 0.0 ! ! D36 D(10,5,6,8) 178.591 -DE/DX = 0.0 ! ! D37 D(10,5,6,9) -60.3424 -DE/DX = 0.0 ! ! D38 D(11,5,6,7) -59.6509 -DE/DX = 0.0 ! ! D39 D(11,5,6,8) 60.2042 -DE/DX = 0.0 ! ! D40 D(11,5,6,9) -178.7293 -DE/DX = 0.0 ! ! D41 D(4,12,13,14) -179.0987 -DE/DX = 0.0 ! ! D42 D(4,12,13,15) -59.2124 -DE/DX = 0.0 ! ! D43 D(4,12,13,16) 61.3336 -DE/DX = 0.0 ! ! D44 D(17,12,13,14) 59.7548 -DE/DX = 0.0 ! ! D45 D(17,12,13,15) 179.6411 -DE/DX = 0.0 ! ! D46 D(17,12,13,16) -59.8129 -DE/DX = 0.0 ! ! D47 D(18,12,13,14) -56.2587 -DE/DX = 0.0 ! ! D48 D(18,12,13,15) 63.6277 -DE/DX = 0.0 ! ! D49 D(18,12,13,16) -175.8263 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.148066D+01 0.376347D+01 0.125536D+02 x -0.958094D+00 -0.243523D+01 -0.812306D+01 y 0.416190D+00 0.105785D+01 0.352861D+01 z 0.104939D+01 0.266727D+01 0.889706D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.975827D+02 0.144603D+02 0.160892D+02 aniso 0.285395D+02 0.422912D+01 0.470553D+01 xx 0.100979D+03 0.149636D+02 0.166492D+02 yx -0.986180D+00 -0.146137D+00 -0.162599D+00 yy 0.816891D+02 0.121051D+02 0.134687D+02 zx 0.187151D+01 0.277329D+00 0.308570D+00 zy 0.754098D+01 0.111746D+01 0.124334D+01 zz 0.110080D+03 0.163122D+02 0.181497D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.49719200 -1.56918730 -0.15298809 6 2.19430961 -1.06280842 2.12212440 6 4.96507391 -0.72600079 1.37217055 7 6.72500681 -0.49843158 3.25693440 6 9.37020537 -0.13763975 2.49541604 6 10.71333689 -2.55799412 1.66720738 1 12.65824574 -2.12724428 1.11958926 1 10.77196315 -3.95701858 3.18243552 1 9.75693162 -3.38375079 0.04118421 1 9.39942792 1.21722874 0.94172428 1 10.35209249 0.71479153 4.09884454 6 6.13481715 -0.46739071 5.95397145 6 6.78765935 -2.91361273 7.35242633 1 6.26429290 -2.75173615 9.34417024 1 5.77647160 -4.52201289 6.54647250 1 8.80733376 -3.32056750 7.26289093 1 7.16437162 1.11065176 6.80889110 1 4.13807451 -0.04563831 6.19776741 8 5.59120766 -0.65559572 -0.85522767 1 1.56198092 0.64557070 3.10605025 1 2.03149807 -2.60267998 3.49210280 1 -1.46544011 -1.77094661 0.45420295 1 0.61032939 -0.03124297 -1.51753409 1 1.05989371 -3.29464893 -1.12928279 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.148066D+01 0.376347D+01 0.125536D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.148066D+01 0.376347D+01 0.125536D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.975827D+02 0.144603D+02 0.160892D+02 aniso 0.285395D+02 0.422912D+01 0.470553D+01 xx 0.107280D+03 0.158972D+02 0.176881D+02 yx -0.174795D+00 -0.259019D-01 -0.288198D-01 yy 0.797953D+02 0.118244D+02 0.131565D+02 zx 0.561326D+01 0.831800D+00 0.925502D+00 zy -0.142209D+01 -0.210731D+00 -0.234470D+00 zz 0.105673D+03 0.156591D+02 0.174231D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C7H15N1O1\ESSELMAN\23-J an-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C7H15ON N,N-diethylpropamide C1\\0,1\C,0.1626309747,-0 .7867338632,0.3462745537\C,0.0901360826,-0.0971596215,1.7053341692\C,1 .47284952,0.1173483592,2.3227234343\N,1.5434066371,0.6116813902,3.5983 659567\C,2.8812661755,0.8295015568,4.1648549973\C,3.5651200599,-0.4396 093136,4.6741611505\H,4.5539050655,-0.1941096611,5.0706763033\H,2.9909 025554,-0.9170280896,5.4706040932\H,3.6932892328,-1.1521070234,3.85967 30659\H,3.501263463,1.28386146,3.3906352244\H,2.772516491,1.5535366947 ,4.9756268434\C,0.3858631331,0.995269674,4.4031599847\C,0.0300401351,0 .0054217991,5.5150397031\H,-0.8519344517,0.3539006346,6.0587398998\H,- 0.1885645719,-0.9831894645,5.1057660136\H,0.8446551185,-0.0995278735,6 .2335583671\H,0.5933289441,1.9768769867,4.8416024172\H,-0.4715779914,1 .1319246862,3.748146569\O,2.4896558524,-0.143159156,1.6912818828\H,-0. 4031684817,0.8758099235,1.603719154\H,-0.5307457333,-0.679742979,2.392 4288468\H,-0.8407349831,-0.9087971387,-0.068027709\H,0.7616988083,-0.2 071131485,-0.355505256\H,0.6245436701,-1.7711118957,0.42945116\\Versio n=ES64L-G16RevC.01\State=1-A\HF=-405.9022806\RMSD=2.048e-09\RMSF=1.880 e-06\ZeroPoint=0.2150928\Thermal=0.2264847\ETot=-405.6757959\HTot=-405 .6748518\GTot=-405.7245854\Dipole=-0.9580942,0.4161903,1.0493853\Dipol 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IT IS A PROFOUNDLY ERRONEOUS TRUISM ... THAT WE SHOULD CULTIVATE THE HABIT OF THINKING OF WHAT WE ARE DOING. THE PRECISE OPPOSITE IS THE CASE. CIVILIZATION ADVANCES BY EXTENDING THE NUMBER OF IMPORTANT OPERATIONS WHICH WE CAN PERFORM WITHOUT THINKING ABOUT THEM. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 0 hours 53 minutes 45.1 seconds. Elapsed time: 0 days 0 hours 53 minutes 56.0 seconds. File lengths (MBytes): RWF= 218 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 23 01:23:45 2025.