Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/146497/Gau-2730848.inp" -scrdir="/scratch/webmo-1704971/146497/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2730849. 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 6-Aug-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=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; --------------------------------- C12H16O 2′-isobutylacetophenone --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 H 7 B7 6 A6 5 D5 0 H 6 B8 5 A7 4 D6 0 H 5 B9 4 A8 3 D7 0 H 4 B10 3 A9 2 D8 0 C 3 B11 2 A10 7 D9 0 O 12 B12 3 A11 2 D10 0 C 12 B13 3 A12 2 D11 0 H 14 B14 12 A13 3 D12 0 H 14 B15 12 A14 3 D13 0 H 14 B16 12 A15 3 D14 0 C 1 B17 2 A16 3 D15 0 C 18 B18 1 A17 2 D16 0 H 19 B19 18 A18 1 D17 0 H 19 B20 18 A19 1 D18 0 H 19 B21 18 A20 1 D19 0 C 18 B22 1 A21 2 D20 0 H 23 B23 18 A22 1 D21 0 H 23 B24 18 A23 1 D22 0 H 23 B25 18 A24 1 D23 0 H 18 B26 1 A25 2 D24 0 H 1 B27 2 A26 3 D25 0 H 1 B28 2 A27 3 D26 0 Variables: B1 1.52288 B2 1.35676 B3 1.34903 B4 1.3412 B5 1.33896 B6 1.33962 B7 1.10341 B8 1.10392 B9 1.10379 B10 1.10126 B11 1.36673 B12 1.21056 B13 1.52671 B14 1.11323 B15 1.11431 B16 1.11467 B17 1.54278 B18 1.53847 B19 1.11438 B20 1.11421 B21 1.11486 B22 1.53888 B23 1.11415 B24 1.11447 B25 1.11402 B26 1.11614 B27 1.11506 B28 1.11311 A1 125.52471 A2 119.09453 A3 121.72464 A4 119.51413 A5 119.01483 A6 117.43328 A7 120.30056 A8 120.69177 A9 123.02463 A10 122.21701 A11 124.4288 A12 121.97156 A13 111.66584 A14 111.40841 A15 110.91548 A16 113.33707 A17 112.31059 A18 111.80459 A19 111.4175 A20 110.69214 A21 110.37035 A22 111.07491 A23 111.13496 A24 111.29444 A25 109.38221 A26 110.64749 A27 110.39713 D1 179.95166 D2 -0.49764 D3 0.1013 D4 0.21929 D5 179.88548 D6 -179.83573 D7 -179.74431 D8 179.69151 D9 -179.36759 D10 -0.45641 D11 179.06786 D12 -58.00897 D13 66.2477 D14 -175.23698 D15 80.277 D16 63.9251 D17 -61.39513 D18 59.57956 D19 179.20803 D20 -172.88555 D21 57.29996 D22 176.8778 D23 -62.86588 D24 -54.95368 D25 -158.36174 D26 -45.99222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5229 estimate D2E/DX2 ! ! R2 R(1,18) 1.5428 estimate D2E/DX2 ! ! R3 R(1,28) 1.1151 estimate D2E/DX2 ! ! R4 R(1,29) 1.1131 estimate D2E/DX2 ! ! R5 R(2,3) 1.3568 estimate D2E/DX2 ! ! R6 R(2,7) 1.3496 estimate D2E/DX2 ! ! R7 R(3,4) 1.349 estimate D2E/DX2 ! ! R8 R(3,12) 1.3667 estimate D2E/DX2 ! ! R9 R(4,5) 1.3412 estimate D2E/DX2 ! ! R10 R(4,11) 1.1013 estimate D2E/DX2 ! ! R11 R(5,6) 1.339 estimate D2E/DX2 ! ! R12 R(5,10) 1.1038 estimate D2E/DX2 ! ! R13 R(6,7) 1.3396 estimate D2E/DX2 ! ! R14 R(6,9) 1.1039 estimate D2E/DX2 ! ! R15 R(7,8) 1.1034 estimate D2E/DX2 ! ! R16 R(12,13) 1.2106 estimate D2E/DX2 ! ! R17 R(12,14) 1.5267 estimate D2E/DX2 ! ! R18 R(14,15) 1.1132 estimate D2E/DX2 ! ! R19 R(14,16) 1.1143 estimate D2E/DX2 ! ! R20 R(14,17) 1.1147 estimate D2E/DX2 ! ! R21 R(18,19) 1.5385 estimate D2E/DX2 ! ! R22 R(18,23) 1.5389 estimate D2E/DX2 ! ! R23 R(18,27) 1.1161 estimate D2E/DX2 ! ! R24 R(19,20) 1.1144 estimate D2E/DX2 ! ! R25 R(19,21) 1.1142 estimate D2E/DX2 ! ! R26 R(19,22) 1.1149 estimate D2E/DX2 ! ! R27 R(23,24) 1.1142 estimate D2E/DX2 ! ! R28 R(23,25) 1.1145 estimate D2E/DX2 ! ! R29 R(23,26) 1.114 estimate D2E/DX2 ! ! A1 A(2,1,18) 113.3371 estimate D2E/DX2 ! ! A2 A(2,1,28) 110.6475 estimate D2E/DX2 ! ! A3 A(2,1,29) 110.3971 estimate D2E/DX2 ! ! A4 A(18,1,28) 107.9072 estimate D2E/DX2 ! ! A5 A(18,1,29) 111.781 estimate D2E/DX2 ! ! A6 A(28,1,29) 102.1755 estimate D2E/DX2 ! ! A7 A(1,2,3) 125.5247 estimate D2E/DX2 ! ! A8 A(1,2,7) 116.3238 estimate D2E/DX2 ! ! A9 A(3,2,7) 118.1489 estimate D2E/DX2 ! ! A10 A(2,3,4) 119.0945 estimate D2E/DX2 ! ! A11 A(2,3,12) 122.217 estimate D2E/DX2 ! ! A12 A(4,3,12) 118.6884 estimate D2E/DX2 ! ! A13 A(3,4,5) 121.7246 estimate D2E/DX2 ! ! A14 A(3,4,11) 123.0246 estimate D2E/DX2 ! ! A15 A(5,4,11) 115.2505 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.5141 estimate D2E/DX2 ! ! A17 A(4,5,10) 120.6918 estimate D2E/DX2 ! ! A18 A(6,5,10) 119.7939 estimate D2E/DX2 ! ! A19 A(5,6,7) 119.0148 estimate D2E/DX2 ! ! A20 A(5,6,9) 120.3006 estimate D2E/DX2 ! ! A21 A(7,6,9) 120.6846 estimate D2E/DX2 ! ! A22 A(2,7,6) 122.5005 estimate D2E/DX2 ! ! A23 A(2,7,8) 120.0662 estimate D2E/DX2 ! ! A24 A(6,7,8) 117.4333 estimate D2E/DX2 ! ! A25 A(3,12,13) 124.4288 estimate D2E/DX2 ! ! A26 A(3,12,14) 121.9716 estimate D2E/DX2 ! ! A27 A(13,12,14) 113.5981 estimate D2E/DX2 ! ! A28 A(12,14,15) 111.6658 estimate D2E/DX2 ! ! A29 A(12,14,16) 111.4084 estimate D2E/DX2 ! ! A30 A(12,14,17) 110.9155 estimate D2E/DX2 ! ! A31 A(15,14,16) 110.6267 estimate D2E/DX2 ! ! A32 A(15,14,17) 105.3903 estimate D2E/DX2 ! ! A33 A(16,14,17) 106.5506 estimate D2E/DX2 ! ! A34 A(1,18,19) 112.3106 estimate D2E/DX2 ! ! A35 A(1,18,23) 110.3704 estimate D2E/DX2 ! ! A36 A(1,18,27) 109.3822 estimate D2E/DX2 ! ! A37 A(19,18,23) 110.0362 estimate D2E/DX2 ! ! A38 A(19,18,27) 107.1872 estimate D2E/DX2 ! ! A39 A(23,18,27) 107.3808 estimate D2E/DX2 ! ! A40 A(18,19,20) 111.8046 estimate D2E/DX2 ! ! A41 A(18,19,21) 111.4175 estimate D2E/DX2 ! ! A42 A(18,19,22) 110.6921 estimate D2E/DX2 ! ! A43 A(20,19,21) 108.0113 estimate D2E/DX2 ! ! A44 A(20,19,22) 107.163 estimate D2E/DX2 ! ! A45 A(21,19,22) 107.5488 estimate D2E/DX2 ! ! A46 A(18,23,24) 111.0749 estimate D2E/DX2 ! ! A47 A(18,23,25) 111.135 estimate D2E/DX2 ! ! A48 A(18,23,26) 111.2944 estimate D2E/DX2 ! ! A49 A(24,23,25) 107.4547 estimate D2E/DX2 ! ! A50 A(24,23,26) 107.8359 estimate D2E/DX2 ! ! A51 A(25,23,26) 107.8753 estimate D2E/DX2 ! ! D1 D(18,1,2,3) 80.277 estimate D2E/DX2 ! ! D2 D(18,1,2,7) -100.3196 estimate D2E/DX2 ! ! D3 D(28,1,2,3) -158.3617 estimate D2E/DX2 ! ! D4 D(28,1,2,7) 21.0417 estimate D2E/DX2 ! ! D5 D(29,1,2,3) -45.9922 estimate D2E/DX2 ! ! D6 D(29,1,2,7) 133.4112 estimate D2E/DX2 ! ! D7 D(2,1,18,19) 63.9251 estimate D2E/DX2 ! ! D8 D(2,1,18,23) -172.8855 estimate D2E/DX2 ! ! D9 D(2,1,18,27) -54.9537 estimate D2E/DX2 ! ! D10 D(28,1,18,19) -58.9628 estimate D2E/DX2 ! ! D11 D(28,1,18,23) 64.2266 estimate D2E/DX2 ! ! D12 D(28,1,18,27) -177.8415 estimate D2E/DX2 ! ! D13 D(29,1,18,19) -170.543 estimate D2E/DX2 ! ! D14 D(29,1,18,23) -47.3536 estimate D2E/DX2 ! ! D15 D(29,1,18,27) 70.5782 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 179.9517 estimate D2E/DX2 ! ! D17 D(1,2,3,12) 0.026 estimate D2E/DX2 ! ! D18 D(7,2,3,4) 0.5581 estimate D2E/DX2 ! ! D19 D(7,2,3,12) -179.3676 estimate D2E/DX2 ! ! D20 D(1,2,7,6) -179.6989 estimate D2E/DX2 ! ! D21 D(1,2,7,8) 0.2714 estimate D2E/DX2 ! ! D22 D(3,2,7,6) -0.2496 estimate D2E/DX2 ! ! D23 D(3,2,7,8) 179.7207 estimate D2E/DX2 ! ! D24 D(2,3,4,5) -0.4976 estimate D2E/DX2 ! ! D25 D(2,3,4,11) 179.6915 estimate D2E/DX2 ! ! D26 D(12,3,4,5) 179.4307 estimate D2E/DX2 ! ! D27 D(12,3,4,11) -0.3802 estimate D2E/DX2 ! ! D28 D(2,3,12,13) -0.4564 estimate D2E/DX2 ! ! D29 D(2,3,12,14) 179.0679 estimate D2E/DX2 ! ! D30 D(4,3,12,13) 179.6176 estimate D2E/DX2 ! ! D31 D(4,3,12,14) -0.8581 estimate D2E/DX2 ! ! D32 D(3,4,5,6) 0.1013 estimate D2E/DX2 ! ! D33 D(3,4,5,10) -179.7443 estimate D2E/DX2 ! ! D34 D(11,4,5,6) 179.926 estimate D2E/DX2 ! ! D35 D(11,4,5,10) 0.0803 estimate D2E/DX2 ! ! D36 D(4,5,6,7) 0.2193 estimate D2E/DX2 ! ! D37 D(4,5,6,9) -179.8357 estimate D2E/DX2 ! ! D38 D(10,5,6,7) -179.9337 estimate D2E/DX2 ! ! D39 D(10,5,6,9) 0.0113 estimate D2E/DX2 ! ! D40 D(5,6,7,2) -0.1434 estimate D2E/DX2 ! ! D41 D(5,6,7,8) 179.8855 estimate D2E/DX2 ! ! D42 D(9,6,7,2) 179.9118 estimate D2E/DX2 ! ! D43 D(9,6,7,8) -0.0593 estimate D2E/DX2 ! ! D44 D(3,12,14,15) -58.009 estimate D2E/DX2 ! ! D45 D(3,12,14,16) 66.2477 estimate D2E/DX2 ! ! D46 D(3,12,14,17) -175.237 estimate D2E/DX2 ! ! D47 D(13,12,14,15) 121.5628 estimate D2E/DX2 ! ! D48 D(13,12,14,16) -114.1805 estimate D2E/DX2 ! ! D49 D(13,12,14,17) 4.3348 estimate D2E/DX2 ! ! D50 D(1,18,19,20) -61.3951 estimate D2E/DX2 ! ! D51 D(1,18,19,21) 59.5796 estimate D2E/DX2 ! ! D52 D(1,18,19,22) 179.208 estimate D2E/DX2 ! ! D53 D(23,18,19,20) 175.2282 estimate D2E/DX2 ! ! D54 D(23,18,19,21) -63.7971 estimate D2E/DX2 ! ! D55 D(23,18,19,22) 55.8314 estimate D2E/DX2 ! ! D56 D(27,18,19,20) 58.7647 estimate D2E/DX2 ! ! D57 D(27,18,19,21) 179.7393 estimate D2E/DX2 ! ! D58 D(27,18,19,22) -60.6322 estimate D2E/DX2 ! ! D59 D(1,18,23,24) 57.3 estimate D2E/DX2 ! ! D60 D(1,18,23,25) 176.8778 estimate D2E/DX2 ! ! D61 D(1,18,23,26) -62.8659 estimate D2E/DX2 ! ! D62 D(19,18,23,24) -178.1969 estimate D2E/DX2 ! ! D63 D(19,18,23,25) -58.6191 estimate D2E/DX2 ! ! D64 D(19,18,23,26) 61.6372 estimate D2E/DX2 ! ! D65 D(27,18,23,24) -61.8547 estimate D2E/DX2 ! ! D66 D(27,18,23,25) 57.7232 estimate D2E/DX2 ! ! D67 D(27,18,23,26) 177.9795 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 157 maximum allowed number of steps= 174. 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 1.522884 3 6 0 1.104216 0.000000 2.311232 4 6 0 0.953135 0.000994 3.651779 5 6 0 -0.259430 0.011890 4.224833 6 6 0 -1.353642 0.020032 3.453174 7 6 0 -1.209569 0.012595 2.121349 8 1 0 -2.128510 0.017640 1.510580 9 1 0 -2.358040 0.031768 3.911095 10 1 0 -0.363220 0.016759 5.323717 11 1 0 1.803429 -0.003913 4.351596 12 6 0 2.369106 0.000524 1.793539 13 8 0 2.624332 -0.006926 0.610215 14 6 0 3.607758 0.021591 2.685803 15 1 0 3.615166 0.909088 3.357803 16 1 0 3.699591 -0.918813 3.276471 17 1 0 4.536611 0.105061 2.075260 18 6 0 0.239237 -1.396220 -0.611157 19 6 0 -0.888414 -2.384958 -0.268096 20 1 0 -0.975710 -2.548182 0.830799 21 1 0 -1.873899 -2.023871 -0.642121 22 1 0 -0.695811 -3.379267 -0.734105 23 6 0 0.402636 -1.291880 -2.137775 24 1 0 1.237316 -0.604068 -2.405280 25 1 0 0.631918 -2.286037 -2.586251 26 1 0 -0.525147 -0.905668 -2.618499 27 1 0 1.186729 -1.821936 -0.202748 28 1 0 -0.969903 0.384761 -0.393188 29 1 0 0.724853 0.750403 -0.387948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522884 0.000000 3 C 2.561462 1.356756 0.000000 4 C 3.774117 2.332522 1.349033 0.000000 5 C 4.232807 2.714401 2.349795 1.341202 0.000000 6 C 3.709064 2.357704 2.710258 2.315389 1.338963 7 C 2.441994 1.349583 2.321597 2.649460 2.308118 8 H 2.610118 2.128618 3.330446 3.752538 3.295552 9 H 4.567059 3.356324 3.814156 3.321456 2.122025 10 H 5.336120 3.818186 3.350928 2.128008 1.103786 11 H 4.710495 3.354696 2.156850 1.101258 2.066811 12 C 2.971438 2.384516 1.366731 2.336243 3.580575 13 O 2.694351 2.778512 2.281284 3.470457 4.624056 14 C 4.497769 3.790615 2.531500 2.824988 4.162193 15 H 5.017042 4.154852 2.868209 2.827979 4.070528 16 H 5.026574 4.195981 2.917511 2.920603 4.176056 17 H 4.989848 4.571324 3.442101 3.916318 5.256554 18 C 1.542783 2.561406 3.352310 4.542520 5.061447 19 C 2.559136 3.112059 4.038754 4.944643 5.130976 20 H 2.852274 2.814999 3.607077 4.263410 4.311205 21 H 2.831938 3.506394 4.656986 5.525376 5.517071 22 H 3.527394 4.122814 4.892200 5.777644 6.023408 23 C 2.530050 3.902755 4.685598 5.957643 6.528470 24 H 2.771501 4.162490 4.756900 6.093835 6.824811 25 H 3.509128 4.744499 5.425345 6.651820 7.243330 26 H 2.820027 4.271659 5.270419 6.505670 6.909683 27 H 2.183777 2.775893 3.105858 4.270248 5.005773 28 H 1.115056 2.181762 3.429855 4.495232 4.687208 29 H 1.113113 2.177107 2.827118 4.114987 4.774092 6 7 8 9 10 6 C 0.000000 7 C 1.339616 0.000000 8 H 2.091435 1.103411 0.000000 9 H 1.103922 2.126628 2.411505 0.000000 10 H 2.116572 3.312324 4.201936 2.444388 0.000000 11 H 3.282504 3.748658 4.850978 4.184870 2.374830 12 C 4.075981 3.593677 4.506540 5.179858 4.464082 13 O 4.889521 4.121007 4.837433 5.976732 5.580603 14 C 5.020394 4.850292 5.855419 6.090336 4.767314 15 H 5.048621 5.060690 6.098912 6.062591 4.526437 16 H 5.142744 5.128516 6.161337 6.164514 4.644668 17 H 6.049873 5.747109 6.689570 7.135256 5.879508 18 C 4.589316 3.398586 3.479511 5.407011 6.130432 19 C 4.455139 3.400124 3.236356 5.046385 6.108392 20 H 3.689905 2.877114 2.893871 4.249141 5.209643 21 H 4.606478 3.496468 2.977703 5.019145 6.483637 22 H 5.433349 4.463439 4.316273 5.998004 6.952756 23 C 6.005359 4.737193 4.629474 6.779543 7.613996 24 H 6.436152 5.182459 5.200890 7.295716 7.917357 25 H 6.762770 5.553042 5.450771 7.518482 8.298238 26 H 6.197462 4.876249 4.524662 6.846451 7.997243 27 H 4.817893 3.809090 4.160569 5.738058 6.027019 28 H 3.882626 2.553203 2.258646 4.536340 5.760773 29 H 4.428070 3.253140 3.504715 5.338767 5.860483 11 12 13 14 15 11 H 0.000000 12 C 2.619860 0.000000 13 O 3.830382 1.210558 0.000000 14 C 2.455834 1.526709 2.296955 0.000000 15 H 2.259112 2.196606 3.061057 1.113234 0.000000 16 H 2.363972 2.194188 3.016064 1.114308 1.831656 17 H 3.558633 2.188236 2.411579 1.114674 1.772128 18 C 5.386478 3.502827 3.018371 4.922100 5.697718 19 C 5.852944 4.533464 4.331957 5.893434 6.654331 20 H 5.156833 4.313996 4.412135 5.572517 6.278105 21 H 6.522284 5.294686 5.086305 6.731089 7.398072 22 H 6.595724 5.215907 4.919678 6.463924 7.329271 23 C 6.762619 4.581761 3.760118 5.938427 6.735427 24 H 6.807059 4.390508 3.372477 5.650625 6.415367 25 H 7.396908 5.237245 4.402437 6.478836 7.378371 26 H 7.403895 5.353874 4.599082 6.787955 7.493445 27 H 4.942426 2.950345 2.453950 4.195676 5.102286 28 H 5.509576 4.009787 3.752168 5.528749 5.947076 29 H 4.918902 2.832802 2.275499 4.276711 4.733893 16 17 18 19 20 16 H 0.000000 17 H 1.786569 0.000000 18 C 5.226434 5.285651 0.000000 19 C 5.980244 6.412676 1.538470 0.000000 20 H 5.522190 6.242921 2.209604 1.114376 0.000000 21 H 6.902195 7.280876 2.204597 1.114208 1.803091 22 H 6.438797 6.885588 2.195884 1.114859 1.793871 23 C 6.350051 6.065547 1.538879 2.521375 3.505790 24 H 6.200335 5.609229 2.200578 3.501122 4.375988 25 H 6.756583 6.534039 2.201583 2.773993 3.785422 26 H 7.252534 6.976701 2.203258 2.800832 3.846884 27 H 4.385780 4.486017 1.116142 2.151158 2.504355 28 H 6.080286 6.040958 2.163660 2.773740 3.178102 29 H 5.006327 4.584034 2.212157 3.528099 3.906139 21 22 23 24 25 21 H 0.000000 22 H 1.798180 0.000000 23 C 2.820533 2.744824 0.000000 24 H 3.847627 3.772471 1.114152 0.000000 25 H 3.182372 2.527540 1.114473 1.796741 0.000000 26 H 2.641133 3.114283 1.114019 1.800750 1.801461 27 H 3.098592 2.500315 2.154087 2.517322 2.490841 28 H 2.584702 3.789361 2.781829 3.146127 3.809005 29 H 3.809818 4.380900 2.708623 2.483312 3.749819 26 27 28 29 26 H 0.000000 27 H 3.099342 0.000000 28 H 2.610560 3.091414 0.000000 29 H 3.046380 2.620030 1.733759 0.000000 Stoichiometry C12H16O Framework group C1[X(C12H16O)] Deg. of freedom 81 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 1.272751 -0.212710 -0.889040 2 6 0 -0.142096 -0.587958 -0.468833 3 6 0 -1.108535 0.284314 -0.086836 4 6 0 -2.322262 -0.191850 0.259612 5 6 0 -2.600984 -1.503360 0.226778 6 6 0 -1.654639 -2.369431 -0.156855 7 6 0 -0.445576 -1.902700 -0.495822 8 1 0 0.315086 -2.639375 -0.806015 9 1 0 -1.870769 -3.451443 -0.191248 10 1 0 -3.601391 -1.873990 0.509910 11 1 0 -3.151149 0.456590 0.584021 12 6 0 -0.895797 1.633634 -0.041777 13 8 0 0.151747 2.171132 -0.323200 14 6 0 -1.993659 2.611832 0.368914 15 1 0 -2.888655 2.524316 -0.287297 16 1 0 -2.276744 2.479845 1.438551 17 1 0 -1.648593 3.666092 0.259538 18 6 0 2.213200 0.057392 0.303763 19 6 0 2.433258 -1.195304 1.169335 20 1 0 1.480314 -1.563437 1.614541 21 1 0 2.880118 -2.026138 0.576470 22 1 0 3.126875 -0.973896 2.013601 23 6 0 3.565248 0.599719 -0.192214 24 1 0 3.428328 1.526782 -0.794827 25 1 0 4.234756 0.852246 0.662209 26 1 0 4.091392 -0.147083 -0.829785 27 1 0 1.762042 0.837893 0.961827 28 1 0 1.726935 -1.021880 -1.507354 29 1 0 1.252026 0.642954 -1.600679 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0696901 0.6924045 0.4637415 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 800.5386074737 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 447 RedAO= T EigKep= 1.27D-06 NBF= 447 NBsUse= 445 1.00D-06 EigRej= 5.44D-07 NBFU= 445 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) = -542.273738000 A.U. after 14 cycles NFock= 14 Conv=0.83D-08 -V/T= 2.0031 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.09921 -10.24723 -10.18749 -10.18191 -10.18083 Alpha occ. eigenvalues -- -10.17483 -10.17352 -10.17248 -10.17174 -10.17124 Alpha occ. eigenvalues -- -10.16744 -10.15831 -10.15506 -1.04748 -0.90617 Alpha occ. eigenvalues -- -0.81255 -0.80438 -0.77185 -0.72896 -0.68597 Alpha occ. eigenvalues -- -0.67291 -0.65365 -0.61421 -0.57314 -0.54543 Alpha occ. eigenvalues -- -0.51689 -0.49691 -0.46782 -0.45842 -0.45698 Alpha occ. eigenvalues -- -0.44490 -0.43439 -0.43101 -0.41317 -0.39851 Alpha occ. eigenvalues -- -0.39176 -0.38420 -0.37569 -0.37456 -0.36664 Alpha occ. eigenvalues -- -0.35920 -0.35152 -0.33218 -0.32130 -0.31428 Alpha occ. eigenvalues -- -0.28064 -0.26784 -0.24458 Alpha virt. eigenvalues -- -0.06845 -0.01763 -0.00551 0.00859 0.01239 Alpha virt. eigenvalues -- 0.02501 0.02845 0.03207 0.03767 0.03820 Alpha virt. eigenvalues -- 0.04781 0.05397 0.05585 0.05929 0.06462 Alpha virt. eigenvalues -- 0.06919 0.07181 0.07746 0.08635 0.08815 Alpha virt. eigenvalues -- 0.09857 0.09925 0.10899 0.11190 0.11658 Alpha virt. eigenvalues -- 0.11941 0.12056 0.13126 0.13862 0.14168 Alpha virt. eigenvalues -- 0.14891 0.14962 0.15289 0.16298 0.16323 Alpha virt. eigenvalues -- 0.16828 0.17099 0.17574 0.17977 0.18408 Alpha virt. eigenvalues -- 0.19134 0.19273 0.19589 0.19944 0.20497 Alpha virt. eigenvalues -- 0.20607 0.21577 0.21785 0.22232 0.22300 Alpha virt. eigenvalues -- 0.22731 0.23146 0.23455 0.23747 0.24254 Alpha virt. eigenvalues -- 0.24539 0.25579 0.25987 0.26594 0.26748 Alpha virt. eigenvalues -- 0.27043 0.27952 0.28485 0.28908 0.29419 Alpha virt. eigenvalues -- 0.29722 0.30717 0.31113 0.31961 0.33110 Alpha virt. eigenvalues -- 0.34027 0.34136 0.34871 0.34968 0.35982 Alpha virt. eigenvalues -- 0.37436 0.38089 0.39582 0.39950 0.40791 Alpha virt. eigenvalues -- 0.42242 0.43765 0.44827 0.46024 0.46750 Alpha virt. eigenvalues -- 0.47258 0.48040 0.48875 0.50789 0.51087 Alpha virt. eigenvalues -- 0.51212 0.52596 0.52888 0.53293 0.53904 Alpha virt. eigenvalues -- 0.54113 0.54349 0.55607 0.56326 0.56851 Alpha virt. eigenvalues -- 0.57867 0.58962 0.59219 0.59566 0.60097 Alpha virt. eigenvalues -- 0.60920 0.61738 0.62404 0.62948 0.63719 Alpha virt. eigenvalues -- 0.64306 0.64649 0.65318 0.65939 0.66386 Alpha virt. eigenvalues -- 0.67063 0.67221 0.68165 0.69589 0.70259 Alpha virt. eigenvalues -- 0.70428 0.70525 0.72176 0.72436 0.73398 Alpha virt. eigenvalues -- 0.74286 0.74892 0.75101 0.75952 0.76399 Alpha virt. eigenvalues -- 0.77199 0.78560 0.79199 0.79995 0.80474 Alpha virt. eigenvalues -- 0.81404 0.81516 0.82501 0.83944 0.84969 Alpha virt. eigenvalues -- 0.85148 0.86377 0.87088 0.88290 0.89345 Alpha virt. eigenvalues -- 0.89676 0.91294 0.93560 0.94362 0.95376 Alpha virt. eigenvalues -- 0.97139 0.97616 0.97933 1.01429 1.03805 Alpha virt. eigenvalues -- 1.04238 1.04978 1.05719 1.06703 1.07488 Alpha virt. eigenvalues -- 1.09995 1.10577 1.11604 1.13670 1.14893 Alpha virt. eigenvalues -- 1.15908 1.17318 1.18128 1.19864 1.20358 Alpha virt. eigenvalues -- 1.21114 1.22363 1.23999 1.24194 1.25960 Alpha virt. eigenvalues -- 1.26391 1.27216 1.28933 1.30033 1.31098 Alpha virt. eigenvalues -- 1.32330 1.34534 1.35016 1.36153 1.36580 Alpha virt. eigenvalues -- 1.37349 1.38094 1.38689 1.40698 1.41061 Alpha virt. eigenvalues -- 1.43280 1.43645 1.44901 1.47198 1.47478 Alpha virt. eigenvalues -- 1.48458 1.49006 1.50360 1.51702 1.52534 Alpha virt. eigenvalues -- 1.55240 1.56056 1.58927 1.61438 1.63724 Alpha virt. eigenvalues -- 1.65400 1.67585 1.68443 1.68918 1.72093 Alpha virt. eigenvalues -- 1.73784 1.75942 1.77224 1.79133 1.80293 Alpha virt. eigenvalues -- 1.82731 1.83239 1.84824 1.87559 1.88157 Alpha virt. eigenvalues -- 1.89786 1.90938 1.94018 1.95663 1.99150 Alpha virt. eigenvalues -- 2.00550 2.02285 2.04659 2.06914 2.09506 Alpha virt. eigenvalues -- 2.12443 2.13937 2.14783 2.15517 2.19021 Alpha virt. eigenvalues -- 2.19876 2.23461 2.24330 2.24937 2.26796 Alpha virt. eigenvalues -- 2.28354 2.29581 2.30397 2.31488 2.33605 Alpha virt. eigenvalues -- 2.34614 2.35537 2.36844 2.37497 2.39046 Alpha virt. eigenvalues -- 2.40676 2.41182 2.42074 2.44016 2.45345 Alpha virt. eigenvalues -- 2.47549 2.53998 2.56098 2.60987 2.64829 Alpha virt. eigenvalues -- 2.65836 2.66853 2.67926 2.68491 2.70112 Alpha virt. eigenvalues -- 2.71168 2.72074 2.73391 2.75553 2.77434 Alpha virt. eigenvalues -- 2.77702 2.78914 2.81083 2.83738 2.84595 Alpha virt. eigenvalues -- 2.85701 2.87012 2.88298 2.90082 2.90977 Alpha virt. eigenvalues -- 2.94880 2.96672 3.00234 3.00336 3.02310 Alpha virt. eigenvalues -- 3.07039 3.08099 3.09238 3.12625 3.13759 Alpha virt. eigenvalues -- 3.15950 3.17435 3.18868 3.21355 3.22733 Alpha virt. eigenvalues -- 3.23549 3.24648 3.25402 3.26371 3.27759 Alpha virt. eigenvalues -- 3.28844 3.30198 3.31301 3.32517 3.32957 Alpha virt. eigenvalues -- 3.35428 3.36896 3.37383 3.39554 3.42838 Alpha virt. eigenvalues -- 3.43459 3.46540 3.47211 3.48863 3.49412 Alpha virt. eigenvalues -- 3.51223 3.52709 3.53381 3.54682 3.55473 Alpha virt. eigenvalues -- 3.56761 3.58023 3.59074 3.60091 3.61121 Alpha virt. eigenvalues -- 3.61873 3.63594 3.64958 3.66200 3.67250 Alpha virt. eigenvalues -- 3.67449 3.69576 3.70587 3.72164 3.72363 Alpha virt. eigenvalues -- 3.73796 3.76312 3.77094 3.77629 3.80020 Alpha virt. eigenvalues -- 3.80554 3.81732 3.83200 3.86543 3.89899 Alpha virt. eigenvalues -- 3.91754 3.92432 3.94657 3.95590 3.97378 Alpha virt. eigenvalues -- 3.99884 4.02048 4.03372 4.07927 4.12430 Alpha virt. eigenvalues -- 4.13689 4.16323 4.17426 4.18137 4.21418 Alpha virt. eigenvalues -- 4.22256 4.23857 4.25448 4.27222 4.34238 Alpha virt. eigenvalues -- 4.35801 4.38611 4.46894 4.49638 4.52320 Alpha virt. eigenvalues -- 4.65222 4.68851 4.83375 4.97527 5.10057 Alpha virt. eigenvalues -- 5.12880 5.49025 5.52454 6.17391 6.87826 Alpha virt. eigenvalues -- 6.98595 7.08065 7.30342 7.32459 23.64475 Alpha virt. eigenvalues -- 23.85416 23.97731 23.99064 24.00397 24.01379 Alpha virt. eigenvalues -- 24.12314 24.19237 24.22227 24.28141 24.33541 Alpha virt. eigenvalues -- 24.42985 50.10045 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.605178 -2.084793 -0.894154 -0.714241 0.176543 -0.712608 2 C -2.084793 7.034716 1.149418 -0.190574 0.051276 -0.384591 3 C -0.894154 1.149418 7.385346 -0.934125 -0.512850 0.294372 4 C -0.714241 -0.190574 -0.934125 6.457602 0.428337 0.302475 5 C 0.176543 0.051276 -0.512850 0.428337 5.818217 -0.040991 6 C -0.712608 -0.384591 0.294372 0.302475 -0.040991 6.276074 7 C 1.109004 -0.516461 -0.608526 -0.029037 -0.007477 0.024208 8 H -0.013518 -0.084340 -0.002758 0.005256 0.035933 -0.033317 9 H -0.000318 0.001257 0.014222 0.014757 -0.074310 0.411763 10 H 0.001948 0.012125 0.012094 -0.041355 0.413375 -0.079204 11 H 0.000568 0.007438 -0.188493 0.454086 0.007507 0.027305 12 C -0.973022 0.298912 -0.921450 0.933305 -0.121755 0.221028 13 O -0.067199 -0.073307 0.139573 -0.070876 0.017688 -0.016971 14 C 0.049179 -0.137270 -0.009561 -0.215221 0.068035 -0.052875 15 H -0.003384 -0.006648 -0.014609 0.011998 0.014344 0.001733 16 H 0.012711 0.012365 0.042944 -0.018371 0.017194 -0.002083 17 H -0.004452 -0.004518 -0.020237 -0.003654 -0.004026 0.000402 18 C -0.896509 0.161871 0.100608 0.144502 -0.019838 0.150531 19 C -0.162119 0.209288 0.065697 -0.009111 0.025274 -0.057350 20 H 0.001773 -0.025553 -0.015755 0.006721 0.003221 -0.008154 21 H -0.007267 0.028258 0.000526 -0.000267 -0.001395 -0.000890 22 H 0.006632 0.011913 0.003302 -0.000383 -0.000285 -0.000445 23 C 0.541328 -0.248532 -0.104257 -0.021347 -0.004170 -0.012214 24 H -0.020825 0.019222 -0.002179 -0.001161 -0.000025 0.000359 25 H 0.016188 0.004825 0.000504 -0.000341 -0.000032 0.000390 26 H -0.000557 -0.030984 -0.000983 0.000549 0.000124 -0.001146 27 H -0.038439 0.009040 -0.011580 -0.004869 -0.001488 0.001157 28 H 0.473845 -0.143026 -0.015077 -0.008328 -0.003022 0.036822 29 H 0.459440 -0.044755 -0.018233 0.003183 0.009286 -0.018148 7 8 9 10 11 12 1 C 1.109004 -0.013518 -0.000318 0.001948 0.000568 -0.973022 2 C -0.516461 -0.084340 0.001257 0.012125 0.007438 0.298912 3 C -0.608526 -0.002758 0.014222 0.012094 -0.188493 -0.921450 4 C -0.029037 0.005256 0.014757 -0.041355 0.454086 0.933305 5 C -0.007477 0.035933 -0.074310 0.413375 0.007507 -0.121755 6 C 0.024208 -0.033317 0.411763 -0.079204 0.027305 0.221028 7 C 6.551574 0.428284 -0.031220 0.023180 0.003740 -0.720476 8 H 0.428284 0.595692 -0.008673 -0.000505 0.000109 -0.004691 9 H -0.031220 -0.008673 0.593953 -0.007779 -0.000512 0.000744 10 H 0.023180 -0.000505 -0.007779 0.598561 -0.008719 -0.005143 11 H 0.003740 0.000109 -0.000512 -0.008719 0.582020 0.048061 12 C -0.720476 -0.004691 0.000744 -0.005143 0.048061 7.129967 13 O -0.020449 0.000201 -0.000004 0.000023 -0.000454 0.174098 14 C -0.021069 0.000254 0.000133 0.001640 -0.028551 -0.138375 15 H -0.003104 -0.000002 0.000002 -0.000002 -0.002415 -0.055060 16 H 0.003980 -0.000001 0.000001 -0.000003 -0.001377 -0.109319 17 H -0.001061 -0.000000 -0.000000 -0.000001 0.000533 -0.017139 18 C 0.193370 0.000747 -0.000535 -0.000088 -0.000580 -0.027078 19 C -0.134377 -0.002793 0.000258 -0.000009 0.000090 0.011848 20 H 0.033085 -0.001114 0.000028 -0.000003 -0.000006 -0.008507 21 H -0.023144 -0.000185 0.000002 0.000000 -0.000000 0.004007 22 H -0.004976 0.000093 -0.000000 -0.000000 0.000000 0.000823 23 C 0.046064 0.000074 -0.000073 -0.000001 -0.000022 0.002228 24 H -0.010134 0.000012 -0.000000 -0.000000 0.000000 0.014242 25 H 0.001136 0.000014 0.000000 -0.000000 0.000000 0.000376 26 H 0.006537 0.000020 0.000000 0.000000 -0.000000 -0.003708 27 H -0.018325 0.000028 -0.000001 0.000001 0.000011 0.032613 28 H 0.035993 0.003675 -0.000114 0.000001 0.000031 0.000317 29 H -0.022567 0.000709 0.000022 -0.000004 -0.000044 0.029887 13 14 15 16 17 18 1 C -0.067199 0.049179 -0.003384 0.012711 -0.004452 -0.896509 2 C -0.073307 -0.137270 -0.006648 0.012365 -0.004518 0.161871 3 C 0.139573 -0.009561 -0.014609 0.042944 -0.020237 0.100608 4 C -0.070876 -0.215221 0.011998 -0.018371 -0.003654 0.144502 5 C 0.017688 0.068035 0.014344 0.017194 -0.004026 -0.019838 6 C -0.016971 -0.052875 0.001733 -0.002083 0.000402 0.150531 7 C -0.020449 -0.021069 -0.003104 0.003980 -0.001061 0.193370 8 H 0.000201 0.000254 -0.000002 -0.000001 -0.000000 0.000747 9 H -0.000004 0.000133 0.000002 0.000001 -0.000000 -0.000535 10 H 0.000023 0.001640 -0.000002 -0.000003 -0.000001 -0.000088 11 H -0.000454 -0.028551 -0.002415 -0.001377 0.000533 -0.000580 12 C 0.174098 -0.138375 -0.055060 -0.109319 -0.017139 -0.027078 13 O 8.392398 0.016273 0.004755 0.006508 -0.008017 -0.004501 14 C 0.016273 5.877713 0.411083 0.397271 0.445899 -0.050432 15 H 0.004755 0.411083 0.563563 -0.028835 -0.027460 0.000475 16 H 0.006508 0.397271 -0.028835 0.551816 -0.025874 0.000582 17 H -0.008017 0.445899 -0.027460 -0.025874 0.517117 -0.000005 18 C -0.004501 -0.050432 0.000475 0.000582 -0.000005 5.692646 19 C 0.029966 0.005005 -0.000004 0.000194 -0.000006 0.125695 20 H 0.000114 -0.000422 -0.000001 0.000004 -0.000000 -0.024796 21 H -0.000250 0.000014 -0.000000 0.000000 -0.000000 -0.048175 22 H 0.000057 0.000042 -0.000000 0.000000 0.000000 -0.037871 23 C -0.039147 -0.001052 -0.000104 0.000210 -0.000268 -0.139705 24 H 0.001090 0.000919 0.000000 -0.000001 0.000002 -0.063852 25 H 0.000380 0.000016 0.000000 0.000000 0.000000 -0.042343 26 H -0.000303 -0.000043 -0.000000 -0.000000 -0.000000 -0.010394 27 H -0.006109 0.004233 -0.000005 -0.000020 -0.000005 0.411330 28 H 0.004495 0.000892 -0.000003 -0.000004 0.000001 -0.045055 29 H -0.020716 0.007092 0.000063 -0.000018 0.000024 -0.040003 19 20 21 22 23 24 1 C -0.162119 0.001773 -0.007267 0.006632 0.541328 -0.020825 2 C 0.209288 -0.025553 0.028258 0.011913 -0.248532 0.019222 3 C 0.065697 -0.015755 0.000526 0.003302 -0.104257 -0.002179 4 C -0.009111 0.006721 -0.000267 -0.000383 -0.021347 -0.001161 5 C 0.025274 0.003221 -0.001395 -0.000285 -0.004170 -0.000025 6 C -0.057350 -0.008154 -0.000890 -0.000445 -0.012214 0.000359 7 C -0.134377 0.033085 -0.023144 -0.004976 0.046064 -0.010134 8 H -0.002793 -0.001114 -0.000185 0.000093 0.000074 0.000012 9 H 0.000258 0.000028 0.000002 -0.000000 -0.000073 -0.000000 10 H -0.000009 -0.000003 0.000000 -0.000000 -0.000001 -0.000000 11 H 0.000090 -0.000006 -0.000000 0.000000 -0.000022 0.000000 12 C 0.011848 -0.008507 0.004007 0.000823 0.002228 0.014242 13 O 0.029966 0.000114 -0.000250 0.000057 -0.039147 0.001090 14 C 0.005005 -0.000422 0.000014 0.000042 -0.001052 0.000919 15 H -0.000004 -0.000001 -0.000000 -0.000000 -0.000104 0.000000 16 H 0.000194 0.000004 0.000000 0.000000 0.000210 -0.000001 17 H -0.000006 -0.000000 -0.000000 0.000000 -0.000268 0.000002 18 C 0.125695 -0.024796 -0.048175 -0.037871 -0.139705 -0.063852 19 C 5.516334 0.408768 0.420870 0.404597 -0.230818 0.007213 20 H 0.408768 0.566340 -0.034787 -0.026829 0.007833 -0.000417 21 H 0.420870 -0.034787 0.567013 -0.031663 -0.002374 -0.000241 22 H 0.404597 -0.026829 -0.031663 0.574668 -0.013093 0.000206 23 C -0.230818 0.007833 -0.002374 -0.013093 5.597386 0.430650 24 H 0.007213 -0.000417 -0.000241 0.000206 0.430650 0.557009 25 H -0.016088 0.000061 -0.000268 0.003369 0.404063 -0.025691 26 H 0.004159 -0.000218 0.003972 -0.000460 0.399277 -0.033687 27 H -0.043908 -0.007044 0.007896 -0.005924 -0.025940 -0.005238 28 H -0.019853 -0.000023 0.001369 0.000008 0.004280 -0.000267 29 H 0.016183 -0.000253 0.000023 -0.000192 -0.016682 0.004504 25 26 27 28 29 1 C 0.016188 -0.000557 -0.038439 0.473845 0.459440 2 C 0.004825 -0.030984 0.009040 -0.143026 -0.044755 3 C 0.000504 -0.000983 -0.011580 -0.015077 -0.018233 4 C -0.000341 0.000549 -0.004869 -0.008328 0.003183 5 C -0.000032 0.000124 -0.001488 -0.003022 0.009286 6 C 0.000390 -0.001146 0.001157 0.036822 -0.018148 7 C 0.001136 0.006537 -0.018325 0.035993 -0.022567 8 H 0.000014 0.000020 0.000028 0.003675 0.000709 9 H 0.000000 0.000000 -0.000001 -0.000114 0.000022 10 H -0.000000 0.000000 0.000001 0.000001 -0.000004 11 H 0.000000 -0.000000 0.000011 0.000031 -0.000044 12 C 0.000376 -0.003708 0.032613 0.000317 0.029887 13 O 0.000380 -0.000303 -0.006109 0.004495 -0.020716 14 C 0.000016 -0.000043 0.004233 0.000892 0.007092 15 H 0.000000 -0.000000 -0.000005 -0.000003 0.000063 16 H 0.000000 -0.000000 -0.000020 -0.000004 -0.000018 17 H 0.000000 -0.000000 -0.000005 0.000001 0.000024 18 C -0.042343 -0.010394 0.411330 -0.045055 -0.040003 19 C -0.016088 0.004159 -0.043908 -0.019853 0.016183 20 H 0.000061 -0.000218 -0.007044 -0.000023 -0.000253 21 H -0.000268 0.003972 0.007896 0.001369 0.000023 22 H 0.003369 -0.000460 -0.005924 0.000008 -0.000192 23 C 0.404063 0.399277 -0.025940 0.004280 -0.016682 24 H -0.025691 -0.033687 -0.005238 -0.000267 0.004504 25 H 0.576814 -0.032052 -0.006579 -0.000375 0.000229 26 H -0.032052 0.574813 0.008046 0.003661 -0.000422 27 H -0.006579 0.008046 0.619525 0.007696 -0.004742 28 H -0.000375 0.003661 0.007696 0.602721 -0.045359 29 H 0.000229 -0.000422 -0.004742 -0.045359 0.567908 Mulliken charges: 1 1 C -0.860932 2 C 0.963429 3 C 1.066221 4 C -0.499509 5 C -0.294691 6 C -0.327634 7 C -0.287750 8 H 0.080795 9 H 0.086398 10 H 0.079869 11 H 0.099674 12 C 0.203268 13 O -0.459316 14 C -0.630823 15 H 0.133620 16 H 0.140122 17 H 0.152747 18 C 0.469402 19 C -0.575007 20 H 0.125934 21 H 0.116956 22 H 0.116408 23 C -0.573596 24 H 0.128289 25 H 0.115403 26 H 0.113801 27 H 0.078640 28 H 0.104698 29 H 0.133584 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.622650 2 C 0.963429 3 C 1.066221 4 C -0.399835 5 C -0.214822 6 C -0.241236 7 C -0.206955 12 C 0.203268 13 O -0.459316 14 C -0.204333 18 C 0.548043 19 C -0.215710 23 C -0.216103 Electronic spatial extent (au): = 2571.4231 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2006 Y= -1.9318 Z= 0.5044 Tot= 2.9713 Quadrupole moment (field-independent basis, Debye-Ang): XX= -75.4815 YY= -80.4131 ZZ= -81.1583 XY= -2.1887 XZ= -1.4530 YZ= 2.3702 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.5362 YY= -1.3955 ZZ= -2.1407 XY= -2.1887 XZ= -1.4530 YZ= 2.3702 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.4912 YYY= -13.6525 ZZZ= -0.4533 XYY= -16.1643 XXY= 2.4210 XXZ= 5.0436 XZZ= 2.8162 YZZ= 8.0010 YYZ= -0.3015 XYZ= 3.3814 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2072.2233 YYYY= -1217.4493 ZZZZ= -278.3846 XXXY= 14.9869 XXXZ= -10.3478 YYYX= 5.4746 YYYZ= 15.4960 ZZZX= -1.0485 ZZZY= -0.2701 XXYY= -535.0933 XXZZ= -396.1188 YYZZ= -261.1254 XXYZ= -0.2807 YYXZ= -6.6158 ZZXY= -4.7053 N-N= 8.005386074737D+02 E-N=-2.861839735373D+03 KE= 5.406137264626D+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 0.000886768 0.015280418 -0.009646524 2 6 -0.018744628 0.005243369 -0.060881056 3 6 -0.021541866 -0.002457182 0.011466623 4 6 0.035889191 -0.000350078 0.054923053 5 6 -0.004358401 0.000080816 0.065124785 6 6 -0.055728991 0.000175823 0.026288097 7 6 -0.053441969 0.000696692 -0.033637439 8 1 0.011652314 0.000328403 0.003300154 9 1 0.010327368 -0.000085708 -0.005753285 10 1 0.002892775 -0.000092221 -0.011655908 11 1 -0.005010815 0.000042995 -0.013832047 12 6 0.100683892 0.002350463 -0.020448699 13 8 -0.000801683 -0.001103859 -0.030106931 14 6 0.018158136 0.003076596 0.014818280 15 1 -0.001666549 -0.013245522 -0.001888631 16 1 -0.002541843 0.013233145 -0.001875605 17 1 -0.017865640 -0.002651886 0.002568100 18 6 0.009240990 -0.008701159 -0.004326676 19 6 -0.006567525 -0.007648221 0.004304355 20 1 0.000054367 0.001900103 -0.013314011 21 1 0.010118534 -0.003952219 0.003986257 22 1 -0.002170373 0.011993155 0.005194428 23 6 0.004664393 0.001540328 -0.009127207 24 1 -0.009878066 -0.007913268 0.003237463 25 1 -0.003551079 0.011473174 0.005088276 26 1 0.009404736 -0.004196529 0.004982589 27 1 -0.011064373 0.008076160 -0.004583145 28 1 0.004683092 -0.007724072 0.010309386 29 1 -0.003722753 -0.015369718 0.005485318 ------------------------------------------------------------------- Cartesian Forces: Max 0.100683892 RMS 0.020562496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.102809584 RMS 0.015433670 Search for a local minimum. Step number 1 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00252 0.00257 0.00413 0.00463 Eigenvalues --- 0.01368 0.01787 0.02529 0.02660 0.02709 Eigenvalues --- 0.02808 0.02812 0.02819 0.02878 0.02880 Eigenvalues --- 0.02892 0.03460 0.03694 0.04542 0.04918 Eigenvalues --- 0.05228 0.05322 0.05394 0.05437 0.05465 Eigenvalues --- 0.06781 0.07136 0.09555 0.13010 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16515 0.16936 0.21780 Eigenvalues --- 0.22000 0.22488 0.24471 0.24999 0.24999 Eigenvalues --- 0.25000 0.25000 0.28274 0.28618 0.28655 Eigenvalues --- 0.29729 0.30090 0.31958 0.32070 0.32091 Eigenvalues --- 0.32110 0.32131 0.32141 0.32148 0.32159 Eigenvalues --- 0.32164 0.32178 0.32260 0.32273 0.33252 Eigenvalues --- 0.33267 0.33308 0.33543 0.49443 0.49501 Eigenvalues --- 0.51610 0.54632 0.56088 0.56309 0.57245 Eigenvalues --- 0.99692 RFO step: Lambda=-6.29597153D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.862 Iteration 1 RMS(Cart)= 0.06465534 RMS(Int)= 0.00068227 Iteration 2 RMS(Cart)= 0.00101596 RMS(Int)= 0.00005295 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00005295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87783 -0.00160 0.00000 -0.00378 -0.00378 2.87405 R2 2.91544 -0.00048 0.00000 -0.00120 -0.00120 2.91424 R3 2.10715 -0.01037 0.00000 -0.02330 -0.02330 2.08385 R4 2.10348 -0.01470 0.00000 -0.03284 -0.03284 2.07064 R5 2.56390 0.07045 0.00000 0.10207 0.10215 2.66605 R6 2.55034 0.05035 0.00000 0.07080 0.07082 2.62116 R7 2.54930 0.06222 0.00000 0.08768 0.08774 2.63704 R8 2.58275 0.10281 0.00000 0.15301 0.15301 2.73576 R9 2.53450 0.04850 0.00000 0.06596 0.06594 2.60045 R10 2.08108 -0.01266 0.00000 -0.02738 -0.02738 2.05369 R11 2.53027 0.05419 0.00000 0.07260 0.07252 2.60280 R12 2.08585 -0.01188 0.00000 -0.02587 -0.02587 2.05998 R13 2.53151 0.05395 0.00000 0.07262 0.07255 2.60406 R14 2.08611 -0.01178 0.00000 -0.02568 -0.02568 2.06043 R15 2.08515 -0.01153 0.00000 -0.02509 -0.02509 2.06006 R16 2.28762 0.02927 0.00000 0.02380 0.02380 2.31142 R17 2.88506 0.00479 0.00000 0.01146 0.01146 2.89652 R18 2.10371 -0.01171 0.00000 -0.02618 -0.02618 2.07753 R19 2.10574 -0.01237 0.00000 -0.02773 -0.02773 2.07800 R20 2.10643 -0.01649 0.00000 -0.03701 -0.03701 2.06942 R21 2.90729 -0.00248 0.00000 -0.00612 -0.00612 2.90116 R22 2.90806 -0.00402 0.00000 -0.00992 -0.00992 2.89814 R23 2.10920 -0.01415 0.00000 -0.03188 -0.03188 2.07732 R24 2.10587 -0.01341 0.00000 -0.03007 -0.03007 2.07580 R25 2.10555 -0.01157 0.00000 -0.02593 -0.02593 2.07962 R26 2.10678 -0.01324 0.00000 -0.02973 -0.02973 2.07705 R27 2.10544 -0.01306 0.00000 -0.02927 -0.02927 2.07617 R28 2.10605 -0.01301 0.00000 -0.02918 -0.02918 2.07687 R29 2.10519 -0.01144 0.00000 -0.02562 -0.02562 2.07957 A1 1.97811 0.01140 0.00000 0.03115 0.03131 2.00942 A2 1.93116 -0.00757 0.00000 -0.03117 -0.03112 1.90004 A3 1.92679 -0.00150 0.00000 -0.00172 -0.00153 1.92526 A4 1.88334 -0.00138 0.00000 -0.00189 -0.00169 1.88164 A5 1.95095 -0.00803 0.00000 -0.03028 -0.03023 1.92072 A6 1.78330 0.00620 0.00000 0.03274 0.03276 1.81606 A7 2.19082 0.00172 0.00000 0.00403 0.00398 2.19480 A8 2.03023 -0.00160 0.00000 -0.00511 -0.00516 2.02508 A9 2.06209 -0.00012 0.00000 0.00109 0.00119 2.06327 A10 2.07859 -0.00693 0.00000 -0.01695 -0.01680 2.06179 A11 2.13309 0.01159 0.00000 0.03085 0.03077 2.16386 A12 2.07150 -0.00466 0.00000 -0.01390 -0.01398 2.05752 A13 2.12450 0.00413 0.00000 0.01307 0.01311 2.13761 A14 2.14718 -0.00987 0.00000 -0.03668 -0.03671 2.11048 A15 2.01150 0.00573 0.00000 0.02362 0.02359 2.03509 A16 2.08592 -0.00100 0.00000 -0.00517 -0.00527 2.08065 A17 2.10647 -0.00136 0.00000 -0.00461 -0.00456 2.10190 A18 2.09080 0.00236 0.00000 0.00978 0.00983 2.10062 A19 2.07720 0.00300 0.00000 0.00622 0.00607 2.08327 A20 2.09964 -0.00051 0.00000 0.00072 0.00080 2.10044 A21 2.10634 -0.00249 0.00000 -0.00694 -0.00687 2.09948 A22 2.13804 0.00092 0.00000 0.00174 0.00169 2.13973 A23 2.09555 -0.00432 0.00000 -0.01577 -0.01575 2.07980 A24 2.04960 0.00340 0.00000 0.01403 0.01406 2.06365 A25 2.17169 -0.00190 0.00000 -0.00521 -0.00521 2.16648 A26 2.12881 -0.01253 0.00000 -0.03450 -0.03450 2.09430 A27 1.98266 0.01443 0.00000 0.03974 0.03974 2.02240 A28 1.94894 0.00352 0.00000 0.01321 0.01330 1.96224 A29 1.94444 0.00254 0.00000 0.00747 0.00750 1.95194 A30 1.93584 -0.01071 0.00000 -0.03872 -0.03861 1.89723 A31 1.93080 -0.00576 0.00000 -0.02700 -0.02698 1.90382 A32 1.83941 0.00588 0.00000 0.02724 0.02741 1.86681 A33 1.85966 0.00454 0.00000 0.01826 0.01830 1.87796 A34 1.96019 0.00027 0.00000 0.00140 0.00141 1.96160 A35 1.92633 -0.00065 0.00000 -0.00323 -0.00324 1.92308 A36 1.90908 -0.00108 0.00000 -0.00874 -0.00875 1.90033 A37 1.92049 0.00060 0.00000 0.00388 0.00388 1.92437 A38 1.87077 0.00078 0.00000 0.00672 0.00672 1.87749 A39 1.87415 0.00008 0.00000 0.00007 0.00002 1.87417 A40 1.95136 0.00128 0.00000 0.00536 0.00536 1.95671 A41 1.94460 0.00011 0.00000 0.00001 0.00001 1.94461 A42 1.93194 -0.00065 0.00000 -0.00248 -0.00249 1.92946 A43 1.88515 -0.00076 0.00000 -0.00296 -0.00296 1.88219 A44 1.87035 -0.00003 0.00000 0.00071 0.00071 1.87106 A45 1.87708 -0.00001 0.00000 -0.00084 -0.00085 1.87623 A46 1.93862 0.00001 0.00000 0.00060 0.00059 1.93922 A47 1.93967 0.00011 0.00000 0.00043 0.00042 1.94010 A48 1.94245 -0.00026 0.00000 -0.00156 -0.00156 1.94089 A49 1.87544 0.00032 0.00000 0.00229 0.00229 1.87773 A50 1.88209 0.00013 0.00000 0.00048 0.00048 1.88257 A51 1.88278 -0.00030 0.00000 -0.00217 -0.00218 1.88060 D1 1.40110 -0.00127 0.00000 -0.00486 -0.00471 1.39638 D2 -1.75091 -0.00120 0.00000 -0.00410 -0.00396 -1.75487 D3 -2.76393 -0.00059 0.00000 -0.00828 -0.00837 -2.77231 D4 0.36725 -0.00052 0.00000 -0.00753 -0.00762 0.35963 D5 -0.80272 0.00183 0.00000 0.01283 0.01279 -0.78993 D6 2.32846 0.00189 0.00000 0.01359 0.01354 2.34201 D7 1.11570 -0.00105 0.00000 -0.00386 -0.00377 1.11193 D8 -3.01742 -0.00055 0.00000 -0.00021 -0.00013 -3.01755 D9 -0.95912 -0.00149 0.00000 -0.00735 -0.00725 -0.96637 D10 -1.02909 0.00203 0.00000 0.01659 0.01656 -1.01254 D11 1.12097 0.00253 0.00000 0.02024 0.02020 1.14117 D12 -3.10392 0.00159 0.00000 0.01310 0.01308 -3.09084 D13 -2.97654 -0.00052 0.00000 -0.00599 -0.00605 -2.98259 D14 -0.82648 -0.00002 0.00000 -0.00234 -0.00240 -0.82888 D15 1.23182 -0.00095 0.00000 -0.00948 -0.00952 1.22230 D16 3.14075 0.00015 0.00000 0.00167 0.00168 -3.14076 D17 0.00045 0.00055 0.00000 0.00543 0.00546 0.00591 D18 0.00974 0.00009 0.00000 0.00094 0.00094 0.01068 D19 -3.13055 0.00049 0.00000 0.00469 0.00472 -3.12583 D20 -3.13634 -0.00039 0.00000 -0.00355 -0.00353 -3.13987 D21 0.00474 -0.00032 0.00000 -0.00296 -0.00295 0.00179 D22 -0.00436 -0.00031 0.00000 -0.00283 -0.00282 -0.00717 D23 3.13672 -0.00024 0.00000 -0.00223 -0.00224 3.13448 D24 -0.00869 0.00014 0.00000 0.00132 0.00131 -0.00738 D25 3.13621 0.00011 0.00000 0.00101 0.00099 3.13720 D26 3.13166 -0.00023 0.00000 -0.00226 -0.00220 3.12945 D27 -0.00664 -0.00027 0.00000 -0.00258 -0.00252 -0.00916 D28 -0.00797 -0.00097 0.00000 -0.00962 -0.00961 -0.01758 D29 3.12532 -0.00048 0.00000 -0.00444 -0.00448 3.12084 D30 3.13492 -0.00057 0.00000 -0.00588 -0.00584 3.12908 D31 -0.01498 -0.00008 0.00000 -0.00070 -0.00071 -0.01569 D32 0.00177 -0.00018 0.00000 -0.00184 -0.00183 -0.00006 D33 -3.13713 -0.00005 0.00000 -0.00064 -0.00065 -3.13778 D34 3.14030 -0.00017 0.00000 -0.00166 -0.00163 3.13867 D35 0.00140 -0.00005 0.00000 -0.00046 -0.00045 0.00095 D36 0.00383 0.00003 0.00000 0.00016 0.00016 0.00399 D37 -3.13873 0.00016 0.00000 0.00152 0.00152 -3.13720 D38 -3.14044 -0.00010 0.00000 -0.00104 -0.00104 -3.14148 D39 0.00020 0.00004 0.00000 0.00032 0.00032 0.00052 D40 -0.00250 0.00023 0.00000 0.00222 0.00222 -0.00029 D41 3.13959 0.00016 0.00000 0.00165 0.00165 3.14124 D42 3.14005 0.00010 0.00000 0.00085 0.00085 3.14090 D43 -0.00103 0.00003 0.00000 0.00028 0.00028 -0.00075 D44 -1.01245 0.00154 0.00000 0.00797 0.00789 -1.00456 D45 1.15624 -0.00149 0.00000 -0.01194 -0.01195 1.14429 D46 -3.05846 -0.00115 0.00000 -0.00952 -0.00949 -3.06795 D47 2.12167 0.00192 0.00000 0.01248 0.01244 2.13411 D48 -1.99283 -0.00110 0.00000 -0.00743 -0.00740 -2.00023 D49 0.07566 -0.00077 0.00000 -0.00501 -0.00493 0.07072 D50 -1.07155 0.00035 0.00000 0.00355 0.00355 -1.06799 D51 1.03986 0.00034 0.00000 0.00350 0.00350 1.04336 D52 3.12777 -0.00003 0.00000 0.00079 0.00079 3.12856 D53 3.05831 0.00055 0.00000 0.00390 0.00390 3.06221 D54 -1.11347 0.00054 0.00000 0.00384 0.00385 -1.10962 D55 0.97444 0.00017 0.00000 0.00114 0.00114 0.97558 D56 1.02564 -0.00031 0.00000 -0.00201 -0.00201 1.02362 D57 3.13704 -0.00032 0.00000 -0.00206 -0.00206 3.13498 D58 -1.05823 -0.00069 0.00000 -0.00477 -0.00477 -1.06300 D59 1.00007 -0.00071 0.00000 -0.00471 -0.00471 0.99536 D60 3.08710 -0.00022 0.00000 -0.00115 -0.00115 3.08595 D61 -1.09722 -0.00070 0.00000 -0.00467 -0.00467 -1.10189 D62 -3.11012 -0.00039 0.00000 -0.00246 -0.00246 -3.11259 D63 -1.02310 0.00010 0.00000 0.00110 0.00110 -1.02199 D64 1.07577 -0.00038 0.00000 -0.00242 -0.00242 1.07335 D65 -1.07957 0.00091 0.00000 0.00763 0.00763 -1.07194 D66 1.00746 0.00139 0.00000 0.01119 0.01119 1.01865 D67 3.10633 0.00091 0.00000 0.00767 0.00767 3.11400 Item Value Threshold Converged? Maximum Force 0.102810 0.000450 NO RMS Force 0.015434 0.000300 NO Maximum Displacement 0.289930 0.001800 NO RMS Displacement 0.064654 0.001200 NO Predicted change in Energy=-3.379592D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024202 -0.031848 -0.024876 2 6 0 -0.010501 -0.008413 1.495765 3 6 0 1.141819 0.003404 2.309650 4 6 0 0.969227 0.023835 3.694248 5 6 0 -0.274111 0.041278 4.283695 6 6 0 -1.396560 0.038710 3.485465 7 6 0 -1.251280 0.013969 2.115359 8 1 0 -2.151897 0.012019 1.501129 9 1 0 -2.390719 0.056457 3.932859 10 1 0 -0.370213 0.060590 5.369374 11 1 0 1.825297 0.029471 4.363708 12 6 0 2.495305 0.001721 1.795934 13 8 0 2.777756 -0.027888 0.606209 14 6 0 3.682573 0.042821 2.764487 15 1 0 3.654015 0.920427 3.426024 16 1 0 3.741801 -0.867922 3.377861 17 1 0 4.607975 0.111119 2.182946 18 6 0 0.211291 -1.416949 -0.660694 19 6 0 -0.901535 -2.416254 -0.314372 20 1 0 -0.974458 -2.595531 0.766908 21 1 0 -1.882925 -2.062064 -0.664369 22 1 0 -0.710735 -3.387245 -0.792755 23 6 0 0.350973 -1.283961 -2.182146 24 1 0 1.164002 -0.593733 -2.446013 25 1 0 0.575616 -2.254538 -2.646242 26 1 0 -0.576388 -0.902095 -2.635132 27 1 0 1.156754 -1.827589 -0.278758 28 1 0 -1.000283 0.340015 -0.378412 29 1 0 0.696141 0.691562 -0.422891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520884 0.000000 3 C 2.609763 1.410812 0.000000 4 C 3.849921 2.407122 1.395463 0.000000 5 C 4.316432 2.800805 2.429638 1.376097 0.000000 6 C 3.769727 2.425342 2.797705 2.375028 1.377341 7 C 2.467474 1.387058 2.400996 2.724636 2.378505 8 H 2.618721 2.141500 3.391511 3.814620 3.357024 9 H 4.612143 3.407208 3.887987 3.368566 2.145540 10 H 5.406127 3.890887 3.413417 2.145110 1.090096 11 H 4.762780 3.405390 2.164942 1.086767 2.100965 12 C 3.108761 2.523741 1.447699 2.435775 3.722927 13 O 2.872151 2.926784 2.361987 3.579027 4.779391 14 C 4.639645 3.905263 2.581446 2.868286 4.238319 15 H 5.132721 4.244682 2.897991 2.843221 4.115663 16 H 5.143970 4.284952 2.942821 2.929590 4.216009 17 H 5.133419 4.670849 3.470144 3.941084 5.315336 18 C 1.542150 2.585244 3.421437 4.649285 5.177743 19 C 2.557130 3.141375 4.112850 5.052012 5.251223 20 H 2.846468 2.855455 3.689599 4.382729 4.450959 21 H 2.825877 3.519891 4.718053 5.610997 5.612100 22 H 3.509937 4.140551 4.955136 5.881406 6.141315 23 C 2.522371 3.909567 4.739091 6.051824 6.629788 24 H 2.754895 4.154476 4.793057 6.174312 6.910888 25 H 3.488795 4.748140 5.475377 6.748905 7.349614 26 H 2.806363 4.264178 5.312536 6.580830 6.989384 27 H 2.164209 2.796573 3.170586 4.387222 5.133811 28 H 1.102725 2.147931 3.453633 4.534920 4.727769 29 H 1.095734 2.161146 2.852888 4.179864 4.849351 6 7 8 9 10 6 C 0.000000 7 C 1.378009 0.000000 8 H 2.123403 1.090135 0.000000 9 H 1.090333 2.145561 2.443833 0.000000 10 H 2.145456 3.371508 4.259118 2.479121 0.000000 11 H 3.339424 3.810595 4.900279 4.238059 2.415076 12 C 4.242935 3.760197 4.656555 5.333167 4.580844 13 O 5.071436 4.302606 5.010384 6.147100 5.710103 14 C 5.130050 4.976455 5.969762 6.184670 4.817761 15 H 5.127306 5.157657 6.183773 6.127163 4.550861 16 H 5.218843 5.225180 6.247568 6.226580 4.662287 17 H 6.144611 5.860450 6.794893 7.214354 5.910857 18 C 4.679185 3.448639 3.507148 5.481068 6.235623 19 C 4.550897 3.454258 3.279628 5.135264 6.222703 20 H 3.808930 2.950329 2.953770 4.366014 5.348157 21 H 4.676636 3.526440 3.010572 5.087287 6.572672 22 H 5.523648 4.507502 4.346705 6.083819 7.069325 23 C 6.076607 4.766591 4.637934 6.834243 7.704115 24 H 6.491448 5.197019 5.190573 7.331356 7.991384 25 H 6.837126 5.581802 5.456857 7.577889 8.396696 26 H 6.246560 4.884856 4.519567 6.881070 8.064825 27 H 4.916488 3.862869 4.183219 5.819957 6.148027 28 H 3.895814 2.527488 2.228558 4.538807 5.788964 29 H 4.481168 3.270213 3.503563 5.376301 5.923307 11 12 13 14 15 11 H 0.000000 12 C 2.653893 0.000000 13 O 3.876759 1.223151 0.000000 14 C 2.450951 1.532772 2.341336 0.000000 15 H 2.239925 2.200869 3.101369 1.099381 0.000000 16 H 2.334566 2.193747 3.052392 1.099632 1.791150 17 H 3.536338 2.150610 2.419737 1.095091 1.763594 18 C 5.471907 3.642028 3.181395 5.090441 5.832405 19 C 5.941516 4.673170 4.482069 6.044871 6.773259 20 H 5.259870 4.454646 4.549475 5.713069 6.391840 21 H 6.588397 5.429659 5.241582 6.867486 7.502285 22 H 6.685395 5.335269 5.041026 6.612146 7.443466 23 C 6.837173 4.698538 3.904090 6.109753 6.871753 24 H 6.870079 4.485648 3.498634 5.822173 6.555430 25 H 7.477820 5.339366 4.515066 6.648836 7.511947 26 H 7.457860 5.466857 4.745610 6.941722 7.612852 27 H 5.044612 3.072855 2.578708 4.374875 5.245314 28 H 5.528837 4.130539 3.921531 5.647590 6.039296 29 H 4.962346 2.938716 2.431003 4.415769 4.859582 16 17 18 19 20 16 H 0.000000 17 H 1.771045 0.000000 18 C 5.392204 5.454550 0.000000 19 C 6.131108 6.555830 1.535230 0.000000 20 H 5.660814 6.363543 2.198432 1.098465 0.000000 21 H 7.028737 7.413617 2.191330 1.100489 1.777203 22 H 6.600463 7.027235 2.179367 1.099126 1.768872 23 C 6.525679 6.254786 1.533627 2.517825 3.489112 24 H 6.374773 5.812489 2.184652 3.483090 4.347765 25 H 6.945304 6.721406 2.185563 2.765094 3.764120 26 H 7.402974 7.149693 2.187217 2.790040 3.821003 27 H 4.579770 4.661492 1.099273 2.141109 2.495038 28 H 6.168960 6.169725 2.152793 2.758781 3.151167 29 H 5.114074 4.736005 2.176569 3.496122 3.874468 21 22 23 24 25 21 H 0.000000 22 H 1.773871 0.000000 23 C 2.810586 2.735222 0.000000 24 H 3.822828 3.748548 1.098661 0.000000 25 H 3.163747 2.524508 1.099031 1.773291 0.000000 26 H 2.633719 3.096511 1.100462 1.777586 1.776608 27 H 3.072999 2.486812 2.137218 2.493882 2.474871 28 H 2.575036 3.761381 2.777885 3.135441 3.789223 29 H 3.780523 4.330447 2.667736 2.442110 3.692874 26 27 28 29 26 H 0.000000 27 H 3.068032 0.000000 28 H 2.610615 3.059615 0.000000 29 H 3.008835 2.564968 1.733038 0.000000 Stoichiometry C12H16O Framework group C1[X(C12H16O)] Deg. of freedom 81 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 1.321219 -0.208631 -0.869772 2 6 0 -0.089489 -0.610806 -0.468216 3 6 0 -1.122497 0.272660 -0.090364 4 6 0 -2.361756 -0.271187 0.249905 5 6 0 -2.607770 -1.624800 0.220689 6 6 0 -1.599257 -2.483308 -0.157375 7 6 0 -0.365392 -1.969914 -0.493399 8 1 0 0.419607 -2.665940 -0.789569 9 1 0 -1.775100 -3.558844 -0.190984 10 1 0 -3.590023 -2.013383 0.489929 11 1 0 -3.187912 0.367184 0.551584 12 6 0 -0.977785 1.712211 -0.039506 13 8 0 0.058140 2.307490 -0.301422 14 6 0 -2.170638 2.588667 0.358382 15 1 0 -3.040590 2.435288 -0.296063 16 1 0 -2.471987 2.419941 1.402370 17 1 0 -1.880816 3.640418 0.263267 18 6 0 2.272035 0.104272 0.303372 19 6 0 2.528370 -1.121583 1.191349 20 1 0 1.605122 -1.499243 1.651359 21 1 0 2.981034 -1.945085 0.618623 22 1 0 3.218742 -0.868603 2.008335 23 6 0 3.598503 0.663726 -0.225314 24 1 0 3.433371 1.559792 -0.839198 25 1 0 4.267370 0.945293 0.600037 26 1 0 4.124431 -0.077954 -0.845255 27 1 0 1.815911 0.880983 0.933508 28 1 0 1.770459 -1.024954 -1.459520 29 1 0 1.292008 0.637353 -1.565538 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0155655 0.6665965 0.4417822 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 785.3744269463 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 447 RedAO= T EigKep= 1.56D-06 NBF= 447 NBsUse= 445 1.00D-06 EigRej= 7.83D-07 NBFU= 445 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146497/Gau-2730849.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999869 0.001550 0.000452 -0.016093 Ang= 1.85 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) = -542.305723181 A.U. after 13 cycles NFock= 13 Conv=0.54D-08 -V/T= 2.0043 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 0.001270984 0.007360399 -0.002076546 2 6 -0.003730234 0.001938669 -0.015702740 3 6 -0.016533172 -0.001598825 0.006289364 4 6 0.007514205 0.000169414 0.012764014 5 6 -0.001880781 0.000136581 0.013814987 6 6 -0.011708301 -0.000079496 0.006054486 7 6 -0.011982966 0.000075385 -0.004784561 8 1 0.004531922 0.000280109 0.000799037 9 1 0.003525073 -0.000047186 -0.002151955 10 1 0.001277067 -0.000124162 -0.004308477 11 1 -0.000966770 -0.000019394 -0.005295741 12 6 0.037331354 0.000950111 -0.012831428 13 8 -0.008403693 -0.000422377 -0.000612511 14 6 0.004974891 0.002146439 0.003625700 15 1 -0.002044841 -0.005122499 -0.000361492 16 1 -0.002164606 0.004591633 -0.000385022 17 1 -0.005823465 -0.001314583 -0.000847770 18 6 0.002823469 -0.005493472 -0.002112555 19 6 -0.001921042 -0.002810814 0.001937132 20 1 -0.000046495 0.001108095 -0.003793289 21 1 0.003086894 -0.000963340 0.000908440 22 1 -0.000626918 0.003524516 0.001367980 23 6 0.001897862 0.001722292 -0.003252437 24 1 -0.002855341 -0.002344840 0.001006485 25 1 -0.001424058 0.003218511 0.001807315 26 1 0.002735669 -0.001252346 0.001402229 27 1 -0.002577699 0.003665680 -0.000450025 28 1 0.001375916 -0.003510055 0.004649594 29 1 0.002345076 -0.005784445 0.002539784 ------------------------------------------------------------------- Cartesian Forces: Max 0.037331354 RMS 0.006348690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026366803 RMS 0.003821633 Search for a local minimum. Step number 2 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.20D-02 DEPred=-3.38D-02 R= 9.46D-01 TightC=F SS= 1.41D+00 RLast= 3.05D-01 DXNew= 5.0454D-01 9.1357D-01 Trust test= 9.46D-01 RLast= 3.05D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00252 0.00257 0.00413 0.00463 Eigenvalues --- 0.01345 0.01788 0.02529 0.02658 0.02710 Eigenvalues --- 0.02809 0.02813 0.02820 0.02878 0.02880 Eigenvalues --- 0.02892 0.03448 0.03616 0.04570 0.04891 Eigenvalues --- 0.05243 0.05295 0.05408 0.05427 0.05471 Eigenvalues --- 0.06745 0.07293 0.09758 0.13124 0.15834 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16033 0.16532 0.16957 0.21799 Eigenvalues --- 0.21999 0.22526 0.24021 0.24485 0.24999 Eigenvalues --- 0.25000 0.25541 0.28274 0.28625 0.28656 Eigenvalues --- 0.29723 0.30035 0.31974 0.32048 0.32095 Eigenvalues --- 0.32119 0.32135 0.32141 0.32149 0.32161 Eigenvalues --- 0.32173 0.32199 0.32247 0.32441 0.33205 Eigenvalues --- 0.33259 0.33298 0.33541 0.49234 0.49758 Eigenvalues --- 0.51819 0.54625 0.56247 0.57231 0.60338 Eigenvalues --- 1.00708 RFO step: Lambda=-5.63855402D-03 EMin= 2.30029917D-03 Quartic linear search produced a step of 0.32237. Iteration 1 RMS(Cart)= 0.08386390 RMS(Int)= 0.00164372 Iteration 2 RMS(Cart)= 0.00272761 RMS(Int)= 0.00010813 Iteration 3 RMS(Cart)= 0.00000185 RMS(Int)= 0.00010813 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87405 -0.00397 -0.00122 -0.01601 -0.01723 2.85683 R2 2.91424 0.00032 -0.00039 0.00180 0.00141 2.91565 R3 2.08385 -0.00389 -0.00751 -0.00911 -0.01662 2.06722 R4 2.07064 -0.00320 -0.01059 -0.00352 -0.01410 2.05653 R5 2.66605 0.00616 0.03293 -0.01494 0.01802 2.68406 R6 2.62116 0.00933 0.02283 0.00153 0.02435 2.64551 R7 2.63704 0.00985 0.02828 -0.00223 0.02607 2.66311 R8 2.73576 0.02637 0.04932 0.02273 0.07206 2.80781 R9 2.60045 0.00945 0.02126 0.00295 0.02420 2.62465 R10 2.05369 -0.00402 -0.00883 -0.00777 -0.01660 2.03709 R11 2.60280 0.01152 0.02338 0.00587 0.02923 2.63203 R12 2.05998 -0.00441 -0.00834 -0.00982 -0.01816 2.04182 R13 2.60406 0.01118 0.02339 0.00491 0.02828 2.63234 R14 2.06043 -0.00410 -0.00828 -0.00868 -0.01696 2.04347 R15 2.06006 -0.00419 -0.00809 -0.00920 -0.01729 2.04277 R16 2.31142 -0.00133 0.00767 -0.00865 -0.00098 2.31044 R17 2.89652 -0.00263 0.00369 -0.01470 -0.01100 2.88551 R18 2.07753 -0.00425 -0.00844 -0.00966 -0.01810 2.05943 R19 2.07800 -0.00413 -0.00894 -0.00879 -0.01773 2.06027 R20 2.06942 -0.00455 -0.01193 -0.00786 -0.01979 2.04963 R21 2.90116 -0.00082 -0.00197 -0.00196 -0.00394 2.89723 R22 2.89814 -0.00081 -0.00320 -0.00084 -0.00404 2.89410 R23 2.07732 -0.00374 -0.01028 -0.00612 -0.01640 2.06093 R24 2.07580 -0.00391 -0.00969 -0.00723 -0.01692 2.05888 R25 2.07962 -0.00335 -0.00836 -0.00614 -0.01450 2.06512 R26 2.07705 -0.00382 -0.00958 -0.00697 -0.01656 2.06049 R27 2.07617 -0.00383 -0.00944 -0.00711 -0.01655 2.05962 R28 2.07687 -0.00390 -0.00941 -0.00742 -0.01683 2.06004 R29 2.07957 -0.00332 -0.00826 -0.00608 -0.01434 2.06523 A1 2.00942 0.00295 0.01009 -0.00343 0.00638 2.01580 A2 1.90004 -0.00257 -0.01003 -0.00970 -0.01970 1.88034 A3 1.92526 -0.00055 -0.00049 -0.01657 -0.01758 1.90768 A4 1.88164 0.00045 -0.00055 0.01552 0.01523 1.89687 A5 1.92072 -0.00354 -0.00975 -0.03197 -0.04197 1.87874 A6 1.81606 0.00336 0.01056 0.05333 0.06428 1.88034 A7 2.19480 -0.00856 0.00128 -0.04448 -0.04322 2.15158 A8 2.02508 0.00871 -0.00166 0.04729 0.04561 2.07069 A9 2.06327 -0.00015 0.00038 -0.00275 -0.00235 2.06092 A10 2.06179 0.00275 -0.00542 0.01712 0.01173 2.07352 A11 2.16386 -0.00851 0.00992 -0.05171 -0.04183 2.12203 A12 2.05752 0.00575 -0.00451 0.03456 0.03001 2.08754 A13 2.13761 -0.00143 0.00423 -0.01198 -0.00774 2.12987 A14 2.11048 -0.00296 -0.01183 -0.01491 -0.02675 2.08373 A15 2.03509 0.00439 0.00761 0.02690 0.03449 2.06958 A16 2.08065 -0.00073 -0.00170 -0.00049 -0.00222 2.07843 A17 2.10190 -0.00055 -0.00147 -0.00509 -0.00655 2.09536 A18 2.10062 0.00129 0.00317 0.00557 0.00875 2.10938 A19 2.08327 0.00058 0.00196 0.00417 0.00608 2.08936 A20 2.10044 0.00024 0.00026 0.00108 0.00136 2.10180 A21 2.09948 -0.00082 -0.00221 -0.00526 -0.00745 2.09203 A22 2.13973 -0.00102 0.00055 -0.00605 -0.00553 2.13420 A23 2.07980 -0.00143 -0.00508 -0.00834 -0.01340 2.06640 A24 2.06365 0.00246 0.00453 0.01439 0.01893 2.08259 A25 2.16648 -0.00917 -0.00168 -0.04589 -0.04759 2.11889 A26 2.09430 -0.00089 -0.01112 0.00516 -0.00598 2.08832 A27 2.02240 0.01006 0.01281 0.04075 0.05354 2.07594 A28 1.96224 0.00013 0.00429 -0.00461 -0.00037 1.96187 A29 1.95194 -0.00019 0.00242 -0.00953 -0.00724 1.94471 A30 1.89723 -0.00449 -0.01245 -0.01742 -0.02983 1.86741 A31 1.90382 -0.00170 -0.00870 -0.01938 -0.02826 1.87556 A32 1.86681 0.00375 0.00883 0.03366 0.04261 1.90943 A33 1.87796 0.00280 0.00590 0.02059 0.02643 1.90439 A34 1.96160 0.00012 0.00045 0.00059 0.00112 1.96272 A35 1.92308 -0.00068 -0.00105 -0.00659 -0.00768 1.91541 A36 1.90033 -0.00089 -0.00282 -0.02262 -0.02542 1.87491 A37 1.92437 0.00070 0.00125 0.01036 0.01155 1.93593 A38 1.87749 0.00048 0.00217 0.01320 0.01526 1.89275 A39 1.87417 0.00028 0.00001 0.00525 0.00491 1.87908 A40 1.95671 0.00004 0.00173 -0.00029 0.00144 1.95815 A41 1.94461 -0.00034 0.00000 -0.00443 -0.00443 1.94019 A42 1.92946 -0.00017 -0.00080 0.00023 -0.00058 1.92887 A43 1.88219 0.00002 -0.00095 -0.00059 -0.00155 1.88064 A44 1.87106 0.00036 0.00023 0.00599 0.00621 1.87728 A45 1.87623 0.00011 -0.00027 -0.00057 -0.00085 1.87539 A46 1.93922 0.00005 0.00019 0.00188 0.00208 1.94129 A47 1.94010 -0.00035 0.00014 -0.00331 -0.00318 1.93692 A48 1.94089 -0.00009 -0.00050 -0.00154 -0.00205 1.93884 A49 1.87773 0.00037 0.00074 0.00469 0.00543 1.88316 A50 1.88257 0.00008 0.00015 0.00120 0.00136 1.88393 A51 1.88060 -0.00004 -0.00070 -0.00274 -0.00346 1.87714 D1 1.39638 -0.00129 -0.00152 -0.03040 -0.03182 1.36456 D2 -1.75487 -0.00117 -0.00128 -0.02390 -0.02507 -1.77993 D3 -2.77231 -0.00063 -0.00270 -0.01992 -0.02266 -2.79497 D4 0.35963 -0.00051 -0.00246 -0.01342 -0.01590 0.34372 D5 -0.78993 0.00166 0.00412 0.02947 0.03352 -0.75641 D6 2.34201 0.00178 0.00436 0.03598 0.04028 2.38228 D7 1.11193 0.00002 -0.00122 0.01801 0.01670 1.12863 D8 -3.01755 0.00051 -0.00004 0.02699 0.02679 -2.99076 D9 -0.96637 -0.00006 -0.00234 0.01614 0.01376 -0.95260 D10 -1.01254 0.00103 0.00534 0.02118 0.02641 -0.98613 D11 1.14117 0.00152 0.00651 0.03017 0.03650 1.17767 D12 -3.09084 0.00094 0.00422 0.01932 0.02348 -3.06736 D13 -2.98259 -0.00138 -0.00195 -0.03378 -0.03551 -3.01810 D14 -0.82888 -0.00089 -0.00078 -0.02480 -0.02542 -0.85430 D15 1.22230 -0.00147 -0.00307 -0.03565 -0.03844 1.18385 D16 -3.14076 0.00016 0.00054 0.00551 0.00593 -3.13483 D17 0.00591 0.00036 0.00176 0.01385 0.01537 0.02128 D18 0.01068 -0.00000 0.00030 -0.00136 -0.00103 0.00965 D19 -3.12583 0.00019 0.00152 0.00698 0.00840 -3.11743 D20 -3.13987 -0.00019 -0.00114 -0.00950 -0.01085 3.13247 D21 0.00179 -0.00020 -0.00095 -0.00982 -0.01092 -0.00914 D22 -0.00717 -0.00014 -0.00091 -0.00378 -0.00470 -0.01187 D23 3.13448 -0.00015 -0.00072 -0.00410 -0.00478 3.12970 D24 -0.00738 0.00016 0.00042 0.00598 0.00640 -0.00098 D25 3.13720 0.00009 0.00032 0.00385 0.00426 3.14146 D26 3.12945 -0.00007 -0.00071 -0.00211 -0.00306 3.12639 D27 -0.00916 -0.00013 -0.00081 -0.00424 -0.00519 -0.01435 D28 -0.01758 -0.00053 -0.00310 -0.02262 -0.02550 -0.04308 D29 3.12084 -0.00035 -0.00145 -0.01258 -0.01422 3.10662 D30 3.12908 -0.00033 -0.00188 -0.01425 -0.01594 3.11314 D31 -0.01569 -0.00015 -0.00023 -0.00421 -0.00466 -0.02034 D32 -0.00006 -0.00016 -0.00059 -0.00532 -0.00592 -0.00598 D33 -3.13778 -0.00009 -0.00021 -0.00300 -0.00320 -3.14098 D34 3.13867 -0.00011 -0.00053 -0.00334 -0.00389 3.13478 D35 0.00095 -0.00004 -0.00014 -0.00102 -0.00118 -0.00022 D36 0.00399 -0.00000 0.00005 -0.00008 0.00002 0.00400 D37 -3.13720 0.00011 0.00049 0.00336 0.00387 -3.13333 D38 -3.14148 -0.00008 -0.00034 -0.00242 -0.00276 3.13895 D39 0.00052 0.00003 0.00010 0.00101 0.00110 0.00161 D40 -0.00029 0.00015 0.00071 0.00464 0.00534 0.00505 D41 3.14124 0.00016 0.00053 0.00496 0.00542 -3.13652 D42 3.14090 0.00004 0.00027 0.00121 0.00151 -3.14077 D43 -0.00075 0.00005 0.00009 0.00153 0.00159 0.00084 D44 -1.00456 0.00115 0.00254 -0.00421 -0.00193 -1.00649 D45 1.14429 -0.00114 -0.00385 -0.04033 -0.04428 1.10001 D46 -3.06795 -0.00067 -0.00306 -0.03183 -0.03495 -3.10290 D47 2.13411 0.00128 0.00401 0.00487 0.00890 2.14301 D48 -2.00023 -0.00101 -0.00239 -0.03125 -0.03345 -2.03368 D49 0.07072 -0.00054 -0.00159 -0.02275 -0.02413 0.04660 D50 -1.06799 0.00041 0.00115 0.02352 0.02468 -1.04331 D51 1.04336 0.00023 0.00113 0.01942 0.02056 1.06393 D52 3.12856 0.00004 0.00026 0.01597 0.01625 -3.13837 D53 3.06221 0.00069 0.00126 0.02401 0.02530 3.08751 D54 -1.10962 0.00051 0.00124 0.01991 0.02118 -1.08844 D55 0.97558 0.00032 0.00037 0.01646 0.01686 0.99244 D56 1.02362 -0.00030 -0.00065 0.00456 0.00386 1.02748 D57 3.13498 -0.00048 -0.00067 0.00046 -0.00026 3.13472 D58 -1.06300 -0.00067 -0.00154 -0.00299 -0.00458 -1.06758 D59 0.99536 -0.00045 -0.00152 0.00476 0.00324 0.99860 D60 3.08595 -0.00018 -0.00037 0.00974 0.00936 3.09531 D61 -1.10189 -0.00052 -0.00151 0.00301 0.00150 -1.10038 D62 -3.11259 -0.00028 -0.00079 0.00816 0.00734 -3.10525 D63 -1.02199 -0.00001 0.00036 0.01314 0.01346 -1.00853 D64 1.07335 -0.00035 -0.00078 0.00641 0.00561 1.07896 D65 -1.07194 0.00083 0.00246 0.03251 0.03500 -1.03694 D66 1.01865 0.00110 0.00361 0.03749 0.04113 1.05978 D67 3.11400 0.00075 0.00247 0.03076 0.03327 -3.13592 Item Value Threshold Converged? Maximum Force 0.026367 0.000450 NO RMS Force 0.003822 0.000300 NO Maximum Displacement 0.357883 0.001800 NO RMS Displacement 0.084491 0.001200 NO Predicted change in Energy=-4.004963D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038049 -0.033528 0.005395 2 6 0 -0.075196 -0.000903 1.516354 3 6 0 1.092527 -0.006674 2.324914 4 6 0 0.948026 0.017387 3.726539 5 6 0 -0.298578 0.047630 4.338193 6 6 0 -1.442437 0.061716 3.543644 7 6 0 -1.319646 0.040516 2.156257 8 1 0 -2.211453 0.056393 1.545553 9 1 0 -2.423699 0.092940 3.996948 10 1 0 -0.372206 0.066081 5.416008 11 1 0 1.827972 0.013121 4.349215 12 6 0 2.452817 -0.018958 1.727293 13 8 0 2.616371 -0.069489 0.516703 14 6 0 3.678194 0.021606 2.637445 15 1 0 3.684435 0.896677 3.286975 16 1 0 3.729105 -0.860386 3.276304 17 1 0 4.550711 0.044588 1.993563 18 6 0 0.236656 -1.415843 -0.622517 19 6 0 -0.882107 -2.423344 -0.332951 20 1 0 -1.021550 -2.587829 0.735007 21 1 0 -1.835497 -2.083517 -0.745034 22 1 0 -0.654689 -3.388026 -0.787444 23 6 0 0.459328 -1.264249 -2.130130 24 1 0 1.278258 -0.576634 -2.340917 25 1 0 0.701488 -2.223798 -2.587289 26 1 0 -0.437422 -0.881083 -2.623480 27 1 0 1.162582 -1.793899 -0.187620 28 1 0 -1.002423 0.331751 -0.359616 29 1 0 0.731220 0.649119 -0.350347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511767 0.000000 3 C 2.580522 1.420346 0.000000 4 C 3.849916 2.435619 1.409259 0.000000 5 C 4.341383 2.831083 2.447737 1.388905 0.000000 6 C 3.807964 2.446053 2.813543 2.397858 1.392809 7 C 2.504831 1.399945 2.418522 2.758379 2.409040 8 H 2.665306 2.137224 3.395241 3.839339 3.384967 9 H 4.651862 3.417253 3.894800 3.383395 2.152822 10 H 5.421838 3.911523 3.421345 2.144689 1.080485 11 H 4.727894 3.412821 2.153849 1.077984 2.126859 12 C 3.028128 2.536863 1.485830 2.502539 3.793601 13 O 2.703456 2.872027 2.365518 3.618559 4.807747 14 C 4.554250 3.917307 2.604640 2.939382 4.325268 15 H 5.048855 4.251538 2.908538 2.907629 4.205988 16 H 5.057073 4.278884 2.930104 2.950864 4.263137 17 H 5.001563 4.650679 3.474400 3.997910 5.386363 18 C 1.542897 2.583423 3.377221 4.634057 5.199700 19 C 2.556977 3.152658 4.099234 5.077993 5.316559 20 H 2.832678 2.863263 3.695875 4.428956 4.522310 21 H 2.827794 3.542572 4.723472 5.670694 5.722159 22 H 3.501642 4.137136 4.916612 5.877208 6.180833 23 C 2.514463 3.895973 4.672243 6.015147 6.643392 24 H 2.744596 4.128176 4.704182 6.105402 6.891054 25 H 3.473645 4.731214 5.403544 6.704336 7.356753 26 H 2.790847 4.247840 5.252803 6.561208 7.024718 27 H 2.139551 2.765946 3.084139 4.318268 5.099922 28 H 1.093928 2.118884 3.421995 4.538694 4.758733 29 H 1.088271 2.134809 2.778063 4.131234 4.837839 6 7 8 9 10 6 C 0.000000 7 C 1.392972 0.000000 8 H 2.140977 1.080986 0.000000 9 H 1.081358 2.147050 2.460837 0.000000 10 H 2.156655 3.394742 4.285247 2.494610 0.000000 11 H 3.368513 3.836315 4.917250 4.266987 2.445739 12 C 4.298679 3.797239 4.668417 5.379987 4.647000 13 O 5.064929 4.265263 4.937840 6.127054 5.740485 14 C 5.200352 5.020987 5.990107 6.251915 4.912040 15 H 5.200755 5.201188 6.204846 6.201561 4.656073 16 H 5.259903 5.249382 6.255095 6.267788 4.717778 17 H 6.190385 5.872612 6.776998 7.256603 5.995724 18 C 4.728577 3.502092 3.586258 5.540160 6.247448 19 C 4.638694 3.529618 3.383051 5.239868 6.285520 20 H 3.884029 3.002834 3.010775 4.448911 5.420024 21 H 4.811371 3.632508 3.157111 5.250652 6.687334 22 H 5.592816 4.567542 4.441893 6.175510 7.105876 23 C 6.129161 4.820817 4.731576 6.906149 7.707492 24 H 6.514425 5.230158 5.261507 7.370302 7.956570 25 H 6.885371 5.631459 5.546610 7.647630 8.393398 26 H 6.319204 4.947074 4.626757 6.980263 8.095353 27 H 4.914445 3.875603 4.220377 5.825134 6.100472 28 H 3.937255 2.552463 2.273158 4.588759 5.815978 29 H 4.498111 3.295378 3.550364 5.400169 5.899860 11 12 13 14 15 11 H 0.000000 12 C 2.695539 0.000000 13 O 3.913636 1.222633 0.000000 14 C 2.520625 1.526948 2.373460 0.000000 15 H 2.314191 2.188122 3.122282 1.089806 0.000000 16 H 2.351268 2.176315 3.078814 1.090249 1.757664 17 H 3.600471 2.115679 2.436349 1.084619 1.774656 18 C 5.412240 3.519128 2.962015 4.953564 5.702548 19 C 5.933259 4.598630 4.301383 5.966354 6.706691 20 H 5.286513 4.433392 4.429918 5.702283 6.387537 21 H 6.615759 5.363249 5.046526 6.802463 7.457098 22 H 6.642038 5.227917 4.838732 6.490711 7.334001 23 C 6.744388 4.517130 3.617459 5.894429 6.664529 24 H 6.738535 4.270939 3.195893 5.558927 6.295514 25 H 7.374813 5.152096 4.235870 6.418759 7.289878 26 H 7.385803 5.293956 4.454782 6.740213 7.421833 27 H 4.928584 2.912390 2.362872 4.195874 5.066730 28 H 5.503249 4.051774 3.744943 5.566574 5.965183 29 H 4.867571 2.779715 2.195898 4.243269 4.691788 16 17 18 19 20 16 H 0.000000 17 H 1.771846 0.000000 18 C 5.263700 5.252409 0.000000 19 C 6.060762 6.404597 1.533147 0.000000 20 H 5.657824 6.289966 2.190778 1.089510 0.000000 21 H 6.973665 7.267214 2.180509 1.092816 1.762771 22 H 6.490043 6.827373 2.170531 1.090365 1.758624 23 C 6.331198 5.954604 1.531489 2.524441 3.486241 24 H 6.135172 5.466496 2.177637 3.479863 4.335358 25 H 6.738477 6.398929 2.174670 2.762179 3.760190 26 H 7.222729 6.859695 2.178118 2.796933 3.812298 27 H 4.411038 4.429109 1.090597 2.144312 2.500400 28 H 6.085102 6.037981 2.158360 2.757849 3.118095 29 H 4.941510 4.521933 2.140733 3.470325 3.837712 21 22 23 24 25 21 H 0.000000 22 H 1.760071 0.000000 23 C 2.802840 2.748503 0.000000 24 H 3.809594 3.748799 1.089905 0.000000 25 H 3.138451 2.536551 1.090124 1.762530 0.000000 26 H 2.632303 3.114964 1.092873 1.765245 1.761054 27 H 3.063179 2.490683 2.132707 2.476247 2.481095 28 H 2.583811 3.760412 2.796185 3.154714 3.794294 29 H 3.769764 4.290727 2.627267 2.400851 3.641215 26 27 28 29 26 H 0.000000 27 H 3.053958 0.000000 28 H 2.629690 3.038950 0.000000 29 H 2.978989 2.486140 1.762478 0.000000 Stoichiometry C12H16O Framework group C1[X(C12H16O)] Deg. of freedom 81 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 1.264754 -0.324564 -0.864942 2 6 0 -0.159210 -0.648628 -0.474110 3 6 0 -1.102532 0.337086 -0.079278 4 6 0 -2.404128 -0.071640 0.273998 5 6 0 -2.790402 -1.405463 0.246348 6 6 0 -1.866551 -2.369834 -0.149130 7 6 0 -0.575758 -1.984830 -0.504092 8 1 0 0.134802 -2.737971 -0.814597 9 1 0 -2.146389 -3.413709 -0.185895 10 1 0 -3.797228 -1.683114 0.523224 11 1 0 -3.127573 0.668587 0.575229 12 6 0 -0.752912 1.780881 -0.049047 13 8 0 0.374143 2.169263 -0.320594 14 6 0 -1.814879 2.807353 0.338447 15 1 0 -2.691204 2.762670 -0.307878 16 1 0 -2.156334 2.659610 1.363252 17 1 0 -1.355101 3.786140 0.254922 18 6 0 2.229767 -0.052314 0.307731 19 6 0 2.440072 -1.287097 1.191825 20 1 0 1.508331 -1.642690 1.630510 21 1 0 2.875668 -2.111203 0.621429 22 1 0 3.123175 -1.059057 2.010521 23 6 0 3.565393 0.468090 -0.231472 24 1 0 3.425444 1.367497 -0.830950 25 1 0 4.247110 0.711490 0.583629 26 1 0 4.055259 -0.281347 -0.858169 27 1 0 1.788660 0.737318 0.917081 28 1 0 1.650149 -1.166305 -1.447713 29 1 0 1.270412 0.553740 -1.507504 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0170163 0.6750870 0.4458783 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 786.6432366662 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 447 RedAO= T EigKep= 1.66D-06 NBF= 447 NBsUse= 445 1.00D-06 EigRej= 9.25D-07 NBFU= 445 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146497/Gau-2730849.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.998991 0.003928 -0.001766 0.044698 Ang= 5.15 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) = -542.308289523 A.U. after 12 cycles NFock= 12 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 -0.003162210 0.002784188 0.001041284 2 6 0.001149765 -0.000439627 0.000756970 3 6 -0.008076548 -0.000391596 0.005668239 4 6 -0.002440720 0.000001366 -0.004278626 5 6 0.000871325 -0.000085444 -0.005182326 6 6 0.004433857 0.000022694 -0.002873631 7 6 0.003928290 -0.000023358 0.003303632 8 1 -0.001724193 0.000138882 -0.000999916 9 1 -0.001419833 -0.000023319 0.000754678 10 1 -0.000409954 -0.000056582 0.001669291 11 1 0.002082229 0.000079406 0.001487548 12 6 0.005059658 -0.000493571 -0.004258468 13 8 0.006706834 0.000994884 0.008293535 14 6 -0.002842655 0.000410385 -0.003409610 15 1 -0.000887898 0.001593358 0.000443431 16 1 -0.000667788 -0.001717998 0.000710724 17 1 0.002441260 0.000053181 -0.000449557 18 6 -0.001858222 -0.002277113 -0.000579023 19 6 0.000989330 0.001074539 -0.000876823 20 1 -0.000003306 0.000085698 0.001824896 21 1 -0.001330824 0.000528403 -0.000721545 22 1 0.000299341 -0.001697120 -0.000685961 23 6 -0.000545805 0.000158126 0.001162343 24 1 0.001254945 0.000853575 0.000054820 25 1 0.000299712 -0.001756551 -0.000837963 26 1 -0.001274339 0.000627512 -0.000595226 27 1 0.000156001 -0.000754131 -0.000088903 28 1 -0.001417112 -0.000393822 -0.000959421 29 1 -0.001611141 0.000704036 -0.000374393 ------------------------------------------------------------------- Cartesian Forces: Max 0.008293535 RMS 0.002327364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017902149 RMS 0.003291403 Search for a local minimum. Step number 3 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.57D-03 DEPred=-4.00D-03 R= 6.41D-01 TightC=F SS= 1.41D+00 RLast= 2.60D-01 DXNew= 8.4853D-01 7.7856D-01 Trust test= 6.41D-01 RLast= 2.60D-01 DXMaxT set to 7.79D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00251 0.00257 0.00412 0.00464 Eigenvalues --- 0.01287 0.01789 0.02522 0.02645 0.02701 Eigenvalues --- 0.02807 0.02814 0.02821 0.02878 0.02880 Eigenvalues --- 0.02892 0.03421 0.03821 0.04576 0.04859 Eigenvalues --- 0.05143 0.05305 0.05407 0.05449 0.05486 Eigenvalues --- 0.06754 0.07425 0.09673 0.13043 0.14897 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16097 0.16561 0.17017 0.21348 Eigenvalues --- 0.22003 0.22537 0.23297 0.24637 0.25000 Eigenvalues --- 0.25001 0.28132 0.28586 0.28638 0.28932 Eigenvalues --- 0.29936 0.31110 0.31958 0.32088 0.32098 Eigenvalues --- 0.32119 0.32134 0.32146 0.32157 0.32161 Eigenvalues --- 0.32176 0.32219 0.32263 0.33033 0.33259 Eigenvalues --- 0.33293 0.33507 0.41132 0.41904 0.49931 Eigenvalues --- 0.52353 0.55258 0.56243 0.57198 0.60986 Eigenvalues --- 1.01761 RFO step: Lambda=-2.62748180D-03 EMin= 2.29815356D-03 Quartic linear search produced a step of -0.29834. Iteration 1 RMS(Cart)= 0.11306243 RMS(Int)= 0.00222906 Iteration 2 RMS(Cart)= 0.00416713 RMS(Int)= 0.00007757 Iteration 3 RMS(Cart)= 0.00000676 RMS(Int)= 0.00007750 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007750 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85683 0.00143 0.00514 -0.00617 -0.00103 2.85580 R2 2.91565 0.00302 -0.00042 0.00869 0.00827 2.92393 R3 2.06722 0.00144 0.00496 -0.00552 -0.00056 2.06666 R4 2.05653 -0.00057 0.00421 -0.00847 -0.00426 2.05228 R5 2.68406 0.00689 -0.00537 0.01843 0.01306 2.69713 R6 2.64551 -0.00224 -0.00727 0.00978 0.00252 2.64803 R7 2.66311 -0.00385 -0.00778 0.00826 0.00048 2.66360 R8 2.80781 0.00844 -0.02150 0.04993 0.02843 2.83624 R9 2.62465 -0.00436 -0.00722 0.00653 -0.00069 2.62396 R10 2.03709 0.00256 0.00495 -0.00310 0.00185 2.03894 R11 2.63203 -0.00498 -0.00872 0.00825 -0.00048 2.63154 R12 2.04182 0.00169 0.00542 -0.00590 -0.00048 2.04134 R13 2.63234 -0.00487 -0.00844 0.00814 -0.00030 2.63204 R14 2.04347 0.00160 0.00506 -0.00541 -0.00035 2.04312 R15 2.04277 0.00199 0.00516 -0.00477 0.00039 2.04316 R16 2.31044 -0.00736 0.00029 -0.00632 -0.00603 2.30441 R17 2.88551 -0.00317 0.00328 -0.01442 -0.01113 2.87438 R18 2.05943 0.00154 0.00540 -0.00608 -0.00068 2.05876 R19 2.06027 0.00178 0.00529 -0.00527 0.00002 2.06029 R20 2.04963 0.00223 0.00590 -0.00515 0.00076 2.05039 R21 2.89723 -0.00005 0.00117 -0.00218 -0.00101 2.89622 R22 2.89410 0.00016 0.00121 -0.00160 -0.00040 2.89370 R23 2.06093 0.00036 0.00489 -0.00765 -0.00276 2.05817 R24 2.05888 0.00178 0.00505 -0.00475 0.00030 2.05918 R25 2.06512 0.00160 0.00433 -0.00389 0.00043 2.06556 R26 2.06049 0.00185 0.00494 -0.00438 0.00056 2.06105 R27 2.05962 0.00147 0.00494 -0.00526 -0.00033 2.05930 R28 2.06004 0.00196 0.00502 -0.00429 0.00073 2.06077 R29 2.06523 0.00153 0.00428 -0.00396 0.00032 2.06555 A1 2.01580 0.00027 -0.00190 0.00473 0.00282 2.01862 A2 1.88034 0.00035 0.00588 -0.01719 -0.01141 1.86893 A3 1.90768 -0.00000 0.00525 0.00107 0.00643 1.91411 A4 1.89687 -0.00206 -0.00454 -0.01198 -0.01664 1.88023 A5 1.87874 0.00167 0.01252 -0.00443 0.00814 1.88688 A6 1.88034 -0.00030 -0.01918 0.03030 0.01110 1.89144 A7 2.15158 0.01552 0.01289 0.02001 0.03290 2.18448 A8 2.07069 -0.01216 -0.01361 -0.01057 -0.02419 2.04650 A9 2.06092 -0.00336 0.00070 -0.00944 -0.00872 2.05220 A10 2.07352 -0.00208 -0.00350 0.00273 -0.00080 2.07273 A11 2.12203 0.01790 0.01248 0.02698 0.03938 2.16142 A12 2.08754 -0.01583 -0.00895 -0.02998 -0.03897 2.04856 A13 2.12987 0.00240 0.00231 0.00276 0.00507 2.13495 A14 2.08373 -0.00119 0.00798 -0.01754 -0.00956 2.07417 A15 2.06958 -0.00122 -0.01029 0.01477 0.00448 2.07406 A16 2.07843 0.00013 0.00066 -0.00326 -0.00261 2.07582 A17 2.09536 0.00024 0.00195 -0.00108 0.00087 2.09623 A18 2.10938 -0.00037 -0.00261 0.00431 0.00170 2.11108 A19 2.08936 0.00022 -0.00181 0.00150 -0.00032 2.08903 A20 2.10180 -0.00020 -0.00041 0.00118 0.00079 2.10258 A21 2.09203 -0.00002 0.00222 -0.00269 -0.00046 2.09157 A22 2.13420 0.00268 0.00165 0.00557 0.00722 2.14142 A23 2.06640 -0.00119 0.00400 -0.01069 -0.00669 2.05971 A24 2.08259 -0.00150 -0.00565 0.00511 -0.00054 2.08205 A25 2.11889 0.01240 0.01420 0.00962 0.02376 2.14265 A26 2.08832 -0.00687 0.00178 -0.02248 -0.02076 2.06757 A27 2.07594 -0.00553 -0.01597 0.01298 -0.00305 2.07289 A28 1.96187 -0.00169 0.00011 -0.00942 -0.00935 1.95252 A29 1.94471 -0.00128 0.00216 -0.01097 -0.00883 1.93587 A30 1.86741 0.00215 0.00890 -0.00420 0.00471 1.87212 A31 1.87556 0.00100 0.00843 -0.01304 -0.00468 1.87088 A32 1.90943 -0.00005 -0.01271 0.02397 0.01125 1.92068 A33 1.90439 -0.00011 -0.00789 0.01550 0.00765 1.91203 A34 1.96272 -0.00030 -0.00033 -0.00200 -0.00236 1.96036 A35 1.91541 -0.00001 0.00229 -0.00510 -0.00280 1.91261 A36 1.87491 0.00044 0.00758 -0.00836 -0.00078 1.87413 A37 1.93593 0.00005 -0.00345 0.00455 0.00111 1.93704 A38 1.89275 -0.00009 -0.00455 0.00742 0.00290 1.89565 A39 1.87908 -0.00007 -0.00146 0.00351 0.00213 1.88121 A40 1.95815 -0.00061 -0.00043 -0.00254 -0.00296 1.95519 A41 1.94019 -0.00007 0.00132 -0.00294 -0.00162 1.93857 A42 1.92887 0.00033 0.00017 0.00165 0.00183 1.93070 A43 1.88064 0.00027 0.00046 -0.00022 0.00024 1.88088 A44 1.87728 0.00016 -0.00185 0.00438 0.00253 1.87980 A45 1.87539 -0.00005 0.00025 -0.00006 0.00020 1.87559 A46 1.94129 -0.00048 -0.00062 -0.00122 -0.00184 1.93945 A47 1.93692 0.00009 0.00095 -0.00135 -0.00040 1.93652 A48 1.93884 -0.00005 0.00061 -0.00120 -0.00058 1.93825 A49 1.88316 0.00018 -0.00162 0.00359 0.00197 1.88513 A50 1.88393 0.00025 -0.00040 0.00175 0.00135 1.88528 A51 1.87714 0.00003 0.00103 -0.00136 -0.00033 1.87681 D1 1.36456 0.00231 0.00949 0.07760 0.08710 1.45167 D2 -1.77993 0.00219 0.00748 0.07822 0.08565 -1.69428 D3 -2.79497 0.00009 0.00676 0.05223 0.05904 -2.73592 D4 0.34372 -0.00003 0.00474 0.05285 0.05759 0.40132 D5 -0.75641 -0.00007 -0.01000 0.07926 0.06928 -0.68713 D6 2.38228 -0.00019 -0.01202 0.07988 0.06783 2.45011 D7 1.12863 -0.00064 -0.00498 0.00884 0.00390 1.13253 D8 -2.99076 -0.00080 -0.00799 0.00954 0.00161 -2.98915 D9 -0.95260 -0.00064 -0.00411 0.00630 0.00223 -0.95038 D10 -0.98613 0.00029 -0.00788 0.03712 0.02923 -0.95690 D11 1.17767 0.00013 -0.01089 0.03781 0.02694 1.20460 D12 -3.06736 0.00029 -0.00700 0.03458 0.02755 -3.03981 D13 -3.01810 0.00082 0.01059 0.01005 0.02060 -2.99749 D14 -0.85430 0.00067 0.00758 0.01075 0.01832 -0.83599 D15 1.18385 0.00083 0.01147 0.00751 0.01893 1.20278 D16 -3.13483 0.00017 -0.00177 0.00805 0.00621 -3.12862 D17 0.02128 0.00096 -0.00458 0.03003 0.02581 0.04709 D18 0.00965 0.00030 0.00031 0.00743 0.00769 0.01734 D19 -3.11743 0.00109 -0.00251 0.02941 0.02729 -3.09013 D20 3.13247 -0.00024 0.00324 -0.01190 -0.00851 3.12396 D21 -0.00914 -0.00008 0.00326 -0.00793 -0.00460 -0.01373 D22 -0.01187 -0.00032 0.00140 -0.01126 -0.00977 -0.02165 D23 3.12970 -0.00016 0.00143 -0.00729 -0.00586 3.12384 D24 -0.00098 -0.00010 -0.00191 0.00190 -0.00008 -0.00106 D25 3.14146 0.00007 -0.00127 0.00521 0.00377 -3.13796 D26 3.12639 -0.00058 0.00091 -0.01916 -0.01778 3.10862 D27 -0.01435 -0.00041 0.00155 -0.01585 -0.01392 -0.02828 D28 -0.04308 -0.00019 0.00761 -0.01247 -0.00483 -0.04791 D29 3.10662 -0.00063 0.00424 -0.03017 -0.02599 3.08064 D30 3.11314 0.00049 0.00476 0.00942 0.01423 3.12737 D31 -0.02034 0.00004 0.00139 -0.00829 -0.00693 -0.02727 D32 -0.00598 -0.00016 0.00176 -0.00785 -0.00600 -0.01198 D33 -3.14098 -0.00001 0.00095 -0.00222 -0.00125 3.14096 D34 3.13478 -0.00032 0.00116 -0.01115 -0.00985 3.12492 D35 -0.00022 -0.00018 0.00035 -0.00552 -0.00511 -0.00533 D36 0.00400 0.00017 -0.00001 0.00419 0.00415 0.00815 D37 -3.13333 0.00010 -0.00115 0.00483 0.00364 -3.12969 D38 3.13895 0.00002 0.00082 -0.00151 -0.00064 3.13831 D39 0.00161 -0.00005 -0.00033 -0.00086 -0.00115 0.00046 D40 0.00505 0.00009 -0.00159 0.00552 0.00390 0.00896 D41 -3.13652 -0.00006 -0.00162 0.00152 -0.00005 -3.13658 D42 -3.14077 0.00016 -0.00045 0.00489 0.00441 -3.13636 D43 0.00084 0.00001 -0.00047 0.00089 0.00045 0.00129 D44 -1.00649 0.00060 0.00058 0.00507 0.00559 -1.00090 D45 1.10001 -0.00021 0.01321 -0.02616 -0.01294 1.08707 D46 -3.10290 0.00026 0.01043 -0.01617 -0.00579 -3.10869 D47 2.14301 0.00009 -0.00266 -0.01219 -0.01484 2.12817 D48 -2.03368 -0.00072 0.00998 -0.04342 -0.03337 -2.06705 D49 0.04660 -0.00025 0.00720 -0.03343 -0.02621 0.02038 D50 -1.04331 -0.00006 -0.00736 0.02402 0.01665 -1.02666 D51 1.06393 -0.00018 -0.00614 0.01991 0.01377 1.07770 D52 -3.13837 -0.00008 -0.00485 0.01902 0.01417 -3.12420 D53 3.08751 0.00013 -0.00755 0.02874 0.02118 3.10869 D54 -1.08844 0.00001 -0.00632 0.02463 0.01831 -1.07014 D55 0.99244 0.00011 -0.00503 0.02374 0.01870 1.01115 D56 1.02748 0.00024 -0.00115 0.01729 0.01615 1.04363 D57 3.13472 0.00012 0.00008 0.01318 0.01327 -3.13519 D58 -1.06758 0.00022 0.00137 0.01229 0.01367 -1.05391 D59 0.99860 0.00036 -0.00097 0.02333 0.02237 1.02097 D60 3.09531 0.00033 -0.00279 0.02615 0.02336 3.11867 D61 -1.10038 0.00040 -0.00045 0.02274 0.02230 -1.07809 D62 -3.10525 0.00001 -0.00219 0.02032 0.01814 -3.08711 D63 -1.00853 -0.00003 -0.00402 0.02313 0.01912 -0.98941 D64 1.07896 0.00004 -0.00167 0.01973 0.01806 1.09702 D65 -1.03694 -0.00012 -0.01044 0.03405 0.02360 -1.01334 D66 1.05978 -0.00015 -0.01227 0.03687 0.02459 1.08437 D67 -3.13592 -0.00008 -0.00993 0.03346 0.02353 -3.11239 Item Value Threshold Converged? Maximum Force 0.017902 0.000450 NO RMS Force 0.003291 0.000300 NO Maximum Displacement 0.387680 0.001800 NO RMS Displacement 0.113192 0.001200 NO Predicted change in Energy=-1.959142D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001551 -0.062411 -0.025457 2 6 0 -0.005296 -0.030282 1.485409 3 6 0 1.157795 -0.009922 2.312372 4 6 0 0.994362 0.003447 3.712316 5 6 0 -0.257141 -0.001254 4.313782 6 6 0 -1.392303 -0.005231 3.507186 7 6 0 -1.253885 -0.014295 2.121297 8 1 0 -2.139571 -0.012612 1.501189 9 1 0 -2.378956 0.002161 3.949217 10 1 0 -0.340766 0.008809 5.390726 11 1 0 1.872681 0.022280 4.338705 12 6 0 2.560473 0.040801 1.780826 13 8 0 2.815580 0.019644 0.588554 14 6 0 3.708744 0.139395 2.773482 15 1 0 3.614883 1.013352 3.417133 16 1 0 3.739075 -0.736600 3.421849 17 1 0 4.627172 0.197701 2.198714 18 6 0 0.173635 -1.460744 -0.665077 19 6 0 -1.006817 -2.389483 -0.360311 20 1 0 -1.147838 -2.533127 0.710604 21 1 0 -1.938050 -1.988321 -0.768503 22 1 0 -0.848978 -3.371110 -0.808686 23 6 0 0.379166 -1.312618 -2.175253 24 1 0 1.251227 -0.696974 -2.394366 25 1 0 0.526152 -2.285206 -2.646087 26 1 0 -0.490412 -0.846892 -2.646073 27 1 0 1.078526 -1.900281 -0.247702 28 1 0 -0.958503 0.340836 -0.359696 29 1 0 0.792231 0.580304 -0.401190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511224 0.000000 3 C 2.608659 1.427257 0.000000 4 C 3.867940 2.441223 1.409515 0.000000 5 C 4.347374 2.839712 2.451074 1.388540 0.000000 6 C 3.798114 2.451937 2.816132 2.395479 1.392553 7 C 2.487365 1.401279 2.419241 2.754318 2.408456 8 H 2.630119 2.134406 3.395681 3.835476 3.384428 9 H 4.633467 3.421354 3.897181 3.381626 2.152909 10 H 5.427457 3.919893 3.423784 2.144680 1.080232 11 H 4.749127 3.416263 2.148982 1.078963 2.130098 12 C 3.133910 2.583698 1.500873 2.486917 3.789009 13 O 2.881406 2.960436 2.391793 3.615935 4.829014 14 C 4.649524 3.934720 2.596586 2.875372 4.256825 15 H 5.105376 4.233961 2.881816 2.823858 4.101948 16 H 5.129088 4.274225 2.902069 2.857532 4.160051 17 H 5.139161 4.692605 3.477442 3.940309 5.326313 18 C 1.547275 2.588982 3.455236 4.688178 5.206219 19 C 2.558162 3.158410 4.182235 5.130022 5.302150 20 H 2.822643 2.858313 3.774674 4.475880 4.492951 21 H 2.832542 3.556624 4.794800 5.713486 5.709948 22 H 3.504901 4.139542 5.006569 5.935066 6.160023 23 C 2.515399 3.897774 4.737305 6.064154 6.650725 24 H 2.752469 4.132310 4.757536 6.152084 6.910749 25 H 3.476165 4.736706 5.492013 6.773954 7.366802 26 H 2.779400 4.239261 5.291813 6.584584 7.014920 27 H 2.141736 2.770422 3.183350 4.394657 5.118344 28 H 1.093630 2.109679 3.426616 4.528664 4.738178 29 H 1.086017 2.137316 2.800968 4.158672 4.865219 6 7 8 9 10 6 C 0.000000 7 C 1.392814 0.000000 8 H 2.140676 1.081192 0.000000 9 H 1.081171 2.146474 2.459749 0.000000 10 H 2.157231 3.394626 4.285400 2.496439 0.000000 11 H 3.369317 3.833230 4.914354 4.269487 2.450770 12 C 4.313569 3.829920 4.708658 5.394569 4.631371 13 O 5.121065 4.348677 5.038597 6.186887 5.746607 14 C 5.155572 5.007660 5.987038 6.201716 4.823438 15 H 5.110531 5.141998 6.151193 6.101781 4.533358 16 H 5.183938 5.209876 6.226682 6.184997 4.590993 17 H 6.163388 5.885386 6.805849 7.224149 5.908048 18 C 4.688119 3.448754 3.484353 5.472433 6.252754 19 C 4.559692 3.443971 3.224566 5.116127 6.266566 20 H 3.777683 2.888911 2.821622 4.293245 5.386681 21 H 4.744681 3.565922 3.015880 5.139387 6.669028 22 H 5.500100 4.474031 4.275589 6.029713 7.079183 23 C 6.094053 4.776278 4.642227 6.844342 7.714176 24 H 6.503466 5.208919 5.209722 7.342211 7.977482 25 H 6.836778 5.572568 5.428689 7.561067 8.402643 26 H 6.275699 4.899380 4.540432 6.912694 8.083610 27 H 4.878052 3.822203 4.120444 5.760868 6.119712 28 H 3.906498 2.523627 2.232205 4.549629 5.793030 29 H 4.515578 3.301981 3.544863 5.414491 5.929298 11 12 13 14 15 11 H 0.000000 12 C 2.648802 0.000000 13 O 3.866872 1.219442 0.000000 14 C 2.415527 1.521057 2.363471 0.000000 15 H 2.206080 2.176037 3.102772 1.089448 0.000000 16 H 2.213583 2.164812 3.074461 1.090260 1.754360 17 H 3.492500 2.114354 2.430265 1.085019 1.781729 18 C 5.488529 3.732837 3.277653 5.184701 5.884536 19 C 6.015718 4.818330 4.616812 6.201000 6.870842 20 H 5.368124 4.639186 4.715953 5.914747 6.525819 21 H 6.681898 5.554559 5.335778 6.997079 7.573945 22 H 6.739300 5.474584 5.184446 6.777051 7.550305 23 C 6.814997 4.715973 3.917865 6.138763 6.866933 24 H 6.799836 4.437416 3.443625 5.783214 6.502738 25 H 7.478299 5.398734 4.584400 6.736417 7.561969 26 H 7.424742 5.449159 4.705665 6.926562 7.554894 27 H 5.036075 3.174726 2.720807 4.495095 5.324788 28 H 5.494729 4.129776 3.904618 5.624996 5.969302 29 H 4.893400 2.859883 2.321179 4.333473 4.768068 16 17 18 19 20 16 H 0.000000 17 H 1.776990 0.000000 18 C 5.471719 5.548489 0.000000 19 C 6.289694 6.707009 1.532614 0.000000 20 H 5.870288 6.559164 2.188331 1.089669 0.000000 21 H 7.166283 7.528958 2.179048 1.093045 1.763237 22 H 6.774091 7.195074 2.171603 1.090663 1.760618 23 C 6.553498 6.281577 1.531279 2.524797 3.485621 24 H 6.326082 5.770081 2.176003 3.478610 4.332182 25 H 7.038530 6.815812 2.174490 2.754204 3.759133 26 H 7.397324 7.124100 2.177641 2.805525 3.813512 27 H 4.679560 4.793680 1.089138 2.144914 2.505103 28 H 6.126026 6.145382 2.149578 2.730747 3.072630 29 H 5.003374 4.648941 2.148994 3.472446 3.833198 21 22 23 24 25 21 H 0.000000 22 H 1.760624 0.000000 23 C 2.793745 2.759209 0.000000 24 H 3.805587 3.751832 1.089733 0.000000 25 H 3.112195 2.538939 1.090513 1.763967 0.000000 26 H 2.631309 3.142648 1.093041 1.766108 1.761292 27 H 3.062469 2.488638 2.133051 2.466970 2.491092 28 H 2.559611 3.740606 2.796340 3.178024 3.785219 29 H 3.766589 4.298057 2.626990 2.411404 3.649865 26 27 28 29 26 H 0.000000 27 H 3.053421 0.000000 28 H 2.618650 3.030616 0.000000 29 H 2.953229 2.501764 1.767523 0.000000 Stoichiometry C12H16O Framework group C1[X(C12H16O)] Deg. of freedom 81 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 1.327611 -0.130733 -0.848255 2 6 0 -0.057601 -0.600276 -0.468106 3 6 0 -1.132310 0.249192 -0.067522 4 6 0 -2.368246 -0.336102 0.273988 5 6 0 -2.576439 -1.708335 0.233052 6 6 0 -1.532927 -2.536309 -0.172834 7 6 0 -0.304368 -1.978724 -0.518776 8 1 0 0.499922 -2.627199 -0.837482 9 1 0 -1.671197 -3.607362 -0.224385 10 1 0 -3.538535 -2.118690 0.503017 11 1 0 -3.182626 0.305068 0.573734 12 6 0 -1.043006 1.746827 -0.025855 13 8 0 -0.018744 2.354425 -0.288059 14 6 0 -2.288975 2.537342 0.343279 15 1 0 -3.121091 2.318799 -0.325091 16 1 0 -2.616674 2.297351 1.355052 17 1 0 -2.031622 3.589787 0.284997 18 6 0 2.297397 0.119456 0.331144 19 6 0 2.626776 -1.166717 1.096765 20 1 0 1.733336 -1.641729 1.501126 21 1 0 3.126434 -1.892234 0.449684 22 1 0 3.296964 -0.956169 1.931068 23 6 0 3.572369 0.791341 -0.186382 24 1 0 3.345377 1.734097 -0.683577 25 1 0 4.263163 0.999232 0.631421 26 1 0 4.092422 0.148658 -0.901394 27 1 0 1.808387 0.814148 1.012682 28 1 0 1.767014 -0.906198 -1.481978 29 1 0 1.256999 0.785263 -1.427392 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9991488 0.6606022 0.4330779 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 781.2040088026 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 447 RedAO= T EigKep= 1.76D-06 NBF= 447 NBsUse= 445 1.00D-06 EigRej= 8.98D-07 NBFU= 445 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146497/Gau-2730849.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.998193 -0.012971 0.000388 -0.058672 Ang= -6.89 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) = -542.308896265 A.U. after 12 cycles NFock= 12 Conv=0.92D-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 -0.000286699 0.000319813 0.001690702 2 6 0.002754613 -0.000448282 0.005441547 3 6 -0.005100695 -0.000176760 0.001830886 4 6 -0.003178898 -0.000188189 -0.004331824 5 6 0.000340019 0.000089312 -0.005568210 6 6 0.004636478 0.000018038 -0.002428846 7 6 0.004392768 -0.000502526 0.003686471 8 1 -0.001813014 0.000243636 -0.000474652 9 1 -0.001552297 0.000036011 0.000796259 10 1 -0.000517962 -0.000070160 0.001839037 11 1 -0.000449841 -0.000097147 0.001645846 12 6 -0.002293437 0.001003276 -0.003154603 13 8 -0.001992401 -0.001149010 0.002259870 14 6 -0.000867117 -0.000990131 -0.001992950 15 1 0.000510327 0.001952599 0.000000960 16 1 0.000957729 -0.001685186 0.000518515 17 1 0.002102524 0.000350804 0.000239703 18 6 -0.001495158 0.000994403 0.000109174 19 6 0.001622355 0.000561522 -0.000384617 20 1 -0.000054879 -0.000347983 0.001411308 21 1 -0.001026171 0.000652746 -0.000687625 22 1 0.000197065 -0.001461118 -0.000533071 23 6 -0.000532662 -0.000205916 0.001103711 24 1 0.001263110 0.000850222 -0.000297205 25 1 0.000267205 -0.001480128 -0.000796103 26 1 -0.001023097 0.000666346 -0.000465193 27 1 0.002551240 -0.001595062 0.001207504 28 1 -0.000138838 0.001372927 -0.001787201 29 1 0.000727734 0.001285941 -0.000879394 ------------------------------------------------------------------- Cartesian Forces: Max 0.005568210 RMS 0.001821333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009185796 RMS 0.001860643 Search for a local minimum. Step number 4 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.07D-04 DEPred=-1.96D-03 R= 3.10D-01 Trust test= 3.10D-01 RLast= 2.35D-01 DXMaxT set to 7.79D-01 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00251 0.00257 0.00412 0.00530 Eigenvalues --- 0.01317 0.01781 0.02484 0.02677 0.02756 Eigenvalues --- 0.02806 0.02816 0.02825 0.02879 0.02880 Eigenvalues --- 0.02892 0.03446 0.03913 0.04575 0.04887 Eigenvalues --- 0.05262 0.05328 0.05419 0.05458 0.05484 Eigenvalues --- 0.06958 0.07417 0.09652 0.13061 0.15694 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16031 0.16198 0.16556 0.16972 0.22002 Eigenvalues --- 0.22209 0.22517 0.24232 0.24849 0.24996 Eigenvalues --- 0.25103 0.27645 0.28623 0.28635 0.29472 Eigenvalues --- 0.30048 0.31920 0.32014 0.32097 0.32118 Eigenvalues --- 0.32120 0.32145 0.32151 0.32156 0.32173 Eigenvalues --- 0.32176 0.32259 0.32669 0.33258 0.33280 Eigenvalues --- 0.33499 0.33625 0.37236 0.45044 0.49916 Eigenvalues --- 0.53702 0.56234 0.57171 0.59498 0.65960 Eigenvalues --- 1.00927 RFO step: Lambda=-9.45241561D-04 EMin= 2.30804911D-03 Quartic linear search produced a step of -0.41680. Iteration 1 RMS(Cart)= 0.12447253 RMS(Int)= 0.00420929 Iteration 2 RMS(Cart)= 0.00721265 RMS(Int)= 0.00002938 Iteration 3 RMS(Cart)= 0.00002308 RMS(Int)= 0.00002630 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85580 0.00028 0.00043 0.00195 0.00237 2.85817 R2 2.92393 0.00116 -0.00345 0.00555 0.00210 2.92603 R3 2.06666 0.00117 0.00023 0.00304 0.00328 2.06994 R4 2.05228 0.00159 0.00178 0.00139 0.00316 2.05544 R5 2.69713 -0.00883 -0.00544 -0.00206 -0.00751 2.68962 R6 2.64803 -0.00307 -0.00105 -0.00354 -0.00459 2.64344 R7 2.66360 -0.00378 -0.00020 -0.00513 -0.00533 2.65826 R8 2.83624 -0.00074 -0.01185 0.00604 -0.00581 2.83043 R9 2.62396 -0.00280 0.00029 -0.00473 -0.00444 2.61952 R10 2.03894 0.00059 -0.00077 0.00335 0.00257 2.04152 R11 2.63154 -0.00363 0.00020 -0.00573 -0.00553 2.62602 R12 2.04134 0.00187 0.00020 0.00409 0.00429 2.04563 R13 2.63204 -0.00414 0.00012 -0.00598 -0.00586 2.62618 R14 2.04312 0.00174 0.00015 0.00384 0.00399 2.04710 R15 2.04316 0.00176 -0.00016 0.00426 0.00410 2.04726 R16 2.30441 -0.00261 0.00251 -0.00384 -0.00133 2.30308 R17 2.87438 0.00121 0.00464 -0.00214 0.00250 2.87689 R18 2.05876 0.00152 0.00028 0.00359 0.00387 2.06263 R19 2.06029 0.00169 -0.00001 0.00409 0.00408 2.06437 R20 2.05039 0.00167 -0.00032 0.00457 0.00425 2.05464 R21 2.89622 -0.00024 0.00042 -0.00045 -0.00003 2.89619 R22 2.89370 0.00043 0.00017 0.00081 0.00098 2.89468 R23 2.05817 0.00323 0.00115 0.00462 0.00577 2.06394 R24 2.05918 0.00144 -0.00013 0.00377 0.00364 2.06282 R25 2.06556 0.00137 -0.00018 0.00349 0.00331 2.06887 R26 2.06105 0.00156 -0.00023 0.00402 0.00379 2.06484 R27 2.05930 0.00155 0.00014 0.00357 0.00371 2.06301 R28 2.06077 0.00170 -0.00031 0.00433 0.00402 2.06479 R29 2.06555 0.00130 -0.00013 0.00332 0.00319 2.06874 A1 2.01862 -0.00268 -0.00118 -0.00342 -0.00457 2.01405 A2 1.86893 0.00161 0.00476 0.00740 0.01219 1.88112 A3 1.91411 0.00076 -0.00268 0.00139 -0.00128 1.91283 A4 1.88023 0.00135 0.00693 -0.00101 0.00594 1.88617 A5 1.88688 0.00006 -0.00339 0.00210 -0.00128 1.88560 A6 1.89144 -0.00104 -0.00462 -0.00697 -0.01161 1.87983 A7 2.18448 -0.00590 -0.01371 0.01107 -0.00264 2.18184 A8 2.04650 0.00464 0.01008 -0.00901 0.00107 2.04757 A9 2.05220 0.00126 0.00363 -0.00206 0.00157 2.05377 A10 2.07273 0.00081 0.00033 -0.00090 -0.00057 2.07216 A11 2.16142 -0.00919 -0.01642 0.00880 -0.00761 2.15381 A12 2.04856 0.00839 0.01624 -0.00779 0.00845 2.05702 A13 2.13495 -0.00113 -0.00211 0.00146 -0.00066 2.13429 A14 2.07417 0.00220 0.00398 0.00358 0.00756 2.08173 A15 2.07406 -0.00107 -0.00187 -0.00503 -0.00690 2.06717 A16 2.07582 0.00028 0.00109 0.00005 0.00114 2.07696 A17 2.09623 0.00024 -0.00036 0.00161 0.00125 2.09748 A18 2.11108 -0.00052 -0.00071 -0.00165 -0.00236 2.10872 A19 2.08903 -0.00036 0.00013 -0.00100 -0.00086 2.08817 A20 2.10258 0.00009 -0.00033 0.00007 -0.00026 2.10232 A21 2.09157 0.00028 0.00019 0.00093 0.00112 2.09269 A22 2.14142 -0.00085 -0.00301 0.00251 -0.00051 2.14092 A23 2.05971 0.00109 0.00279 0.00082 0.00360 2.06331 A24 2.08205 -0.00024 0.00022 -0.00331 -0.00309 2.07896 A25 2.14265 -0.00464 -0.00990 0.00915 -0.00081 2.14184 A26 2.06757 0.00575 0.00865 0.00027 0.00887 2.07644 A27 2.07289 -0.00110 0.00127 -0.00925 -0.00803 2.06486 A28 1.95252 -0.00040 0.00390 -0.00474 -0.00082 1.95170 A29 1.93587 0.00055 0.00368 -0.00060 0.00310 1.93898 A30 1.87212 0.00152 -0.00196 0.00795 0.00598 1.87810 A31 1.87088 0.00058 0.00195 0.00457 0.00656 1.87744 A32 1.92068 -0.00120 -0.00469 -0.00451 -0.00920 1.91148 A33 1.91203 -0.00113 -0.00319 -0.00293 -0.00613 1.90591 A34 1.96036 0.00078 0.00098 0.00170 0.00269 1.96305 A35 1.91261 -0.00029 0.00117 -0.00018 0.00099 1.91359 A36 1.87413 -0.00006 0.00032 0.00288 0.00321 1.87734 A37 1.93704 -0.00031 -0.00046 -0.00124 -0.00170 1.93534 A38 1.89565 -0.00035 -0.00121 -0.00285 -0.00406 1.89159 A39 1.88121 0.00022 -0.00089 -0.00029 -0.00119 1.88003 A40 1.95519 0.00004 0.00124 -0.00128 -0.00004 1.95514 A41 1.93857 -0.00035 0.00068 -0.00102 -0.00034 1.93823 A42 1.93070 0.00015 -0.00076 0.00107 0.00030 1.93101 A43 1.88088 0.00022 -0.00010 0.00121 0.00111 1.88199 A44 1.87980 -0.00013 -0.00105 -0.00017 -0.00123 1.87858 A45 1.87559 0.00009 -0.00008 0.00028 0.00020 1.87578 A46 1.93945 -0.00004 0.00077 -0.00133 -0.00056 1.93889 A47 1.93652 0.00015 0.00017 0.00074 0.00091 1.93743 A48 1.93825 -0.00014 0.00024 -0.00042 -0.00018 1.93807 A49 1.88513 -0.00005 -0.00082 0.00016 -0.00066 1.88447 A50 1.88528 0.00003 -0.00056 0.00032 -0.00024 1.88503 A51 1.87681 0.00005 0.00014 0.00059 0.00072 1.87754 D1 1.45167 -0.00155 -0.03630 -0.09889 -0.13521 1.31646 D2 -1.69428 -0.00151 -0.03570 -0.09971 -0.13540 -1.82969 D3 -2.73592 -0.00034 -0.02461 -0.09692 -0.12154 -2.85746 D4 0.40132 -0.00030 -0.02400 -0.09774 -0.12173 0.27958 D5 -0.68713 -0.00027 -0.02888 -0.10030 -0.12918 -0.81631 D6 2.45011 -0.00023 -0.02827 -0.10112 -0.12938 2.32073 D7 1.13253 0.00068 -0.00163 -0.03171 -0.03334 1.09919 D8 -2.98915 0.00061 -0.00067 -0.03224 -0.03292 -3.02207 D9 -0.95038 0.00069 -0.00093 -0.03107 -0.03201 -0.98238 D10 -0.95690 -0.00065 -0.01218 -0.03826 -0.05043 -1.00733 D11 1.20460 -0.00072 -0.01123 -0.03879 -0.05001 1.15460 D12 -3.03981 -0.00064 -0.01148 -0.03762 -0.04909 -3.08891 D13 -2.99749 -0.00018 -0.00859 -0.03063 -0.03923 -3.03672 D14 -0.83599 -0.00024 -0.00763 -0.03116 -0.03881 -0.87479 D15 1.20278 -0.00017 -0.00789 -0.03000 -0.03789 1.16489 D16 -3.12862 -0.00026 -0.00259 -0.00341 -0.00596 -3.13459 D17 0.04709 -0.00091 -0.01076 -0.00684 -0.01768 0.02941 D18 0.01734 -0.00031 -0.00320 -0.00257 -0.00576 0.01158 D19 -3.09013 -0.00096 -0.01138 -0.00600 -0.01748 -3.10761 D20 3.12396 0.00026 0.00355 0.00325 0.00678 3.13074 D21 -0.01373 -0.00003 0.00192 -0.00037 0.00153 -0.01220 D22 -0.02165 0.00028 0.00407 0.00253 0.00658 -0.01507 D23 3.12384 -0.00002 0.00244 -0.00109 0.00134 3.12518 D24 -0.00106 0.00016 0.00003 0.00128 0.00133 0.00027 D25 -3.13796 -0.00005 -0.00157 -0.00099 -0.00253 -3.14048 D26 3.10862 0.00044 0.00741 0.00480 0.01209 3.12071 D27 -0.02828 0.00023 0.00580 0.00254 0.00823 -0.02005 D28 -0.04791 -0.00052 0.00201 -0.01373 -0.01178 -0.05969 D29 3.08064 0.00004 0.01083 0.00113 0.01204 3.09267 D30 3.12737 -0.00103 -0.00593 -0.01723 -0.02324 3.10413 D31 -0.02727 -0.00047 0.00289 -0.00237 0.00057 -0.02670 D32 -0.01198 0.00004 0.00250 0.00016 0.00264 -0.00934 D33 3.14096 -0.00010 0.00052 -0.00137 -0.00086 3.14010 D34 3.12492 0.00026 0.00411 0.00244 0.00651 3.13143 D35 -0.00533 0.00012 0.00213 0.00091 0.00301 -0.00232 D36 0.00815 -0.00009 -0.00173 -0.00028 -0.00200 0.00615 D37 -3.12969 -0.00004 -0.00152 -0.00022 -0.00174 -3.13143 D38 3.13831 0.00006 0.00027 0.00129 0.00154 3.13985 D39 0.00046 0.00011 0.00048 0.00134 0.00181 0.00227 D40 0.00896 -0.00009 -0.00163 -0.00111 -0.00272 0.00623 D41 -3.13658 0.00021 0.00002 0.00257 0.00258 -3.13400 D42 -3.13636 -0.00014 -0.00184 -0.00116 -0.00299 -3.13935 D43 0.00129 0.00016 -0.00019 0.00251 0.00231 0.00360 D44 -1.00090 -0.00080 -0.00233 0.00317 0.00090 -1.00000 D45 1.08707 0.00003 0.00539 0.00539 0.01081 1.09788 D46 -3.10869 -0.00008 0.00241 0.00639 0.00885 -3.09984 D47 2.12817 -0.00030 0.00618 0.01756 0.02371 2.15188 D48 -2.06705 0.00054 0.01391 0.01978 0.03362 -2.03343 D49 0.02038 0.00042 0.01093 0.02078 0.03166 0.05204 D50 -1.02666 -0.00011 -0.00694 -0.02578 -0.03272 -1.05938 D51 1.07770 -0.00004 -0.00574 -0.02582 -0.03157 1.04614 D52 -3.12420 -0.00007 -0.00591 -0.02544 -0.03134 3.12764 D53 3.10869 -0.00007 -0.00883 -0.02587 -0.03469 3.07400 D54 -1.07014 -0.00000 -0.00763 -0.02591 -0.03354 -1.10367 D55 1.01115 -0.00002 -0.00780 -0.02552 -0.03331 0.97783 D56 1.04363 0.00006 -0.00673 -0.02303 -0.02976 1.01387 D57 -3.13519 0.00013 -0.00553 -0.02307 -0.02860 3.11939 D58 -1.05391 0.00011 -0.00570 -0.02268 -0.02838 -1.08229 D59 1.02097 -0.00023 -0.00932 -0.02919 -0.03852 0.98245 D60 3.11867 -0.00022 -0.00973 -0.02937 -0.03911 3.07956 D61 -1.07809 -0.00015 -0.00929 -0.02842 -0.03772 -1.11580 D62 -3.08711 0.00035 -0.00756 -0.02801 -0.03557 -3.12268 D63 -0.98941 0.00036 -0.00797 -0.02819 -0.03616 -1.02557 D64 1.09702 0.00042 -0.00753 -0.02724 -0.03477 1.06226 D65 -1.01334 -0.00012 -0.00984 -0.03237 -0.04220 -1.05554 D66 1.08437 -0.00012 -0.01025 -0.03255 -0.04280 1.04157 D67 -3.11239 -0.00005 -0.00981 -0.03160 -0.04140 3.12939 Item Value Threshold Converged? Maximum Force 0.009186 0.000450 NO RMS Force 0.001861 0.000300 NO Maximum Displacement 0.503068 0.001800 NO RMS Displacement 0.127276 0.001200 NO Predicted change in Energy=-4.244344D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.062323 -0.022916 -0.021512 2 6 0 -0.060178 0.009483 1.490619 3 6 0 1.105935 -0.015877 2.306265 4 6 0 0.953743 0.011098 3.704440 5 6 0 -0.290741 0.061103 4.312945 6 6 0 -1.429074 0.096880 3.516714 7 6 0 -1.301056 0.074575 2.133089 8 1 0 -2.193863 0.109975 1.520459 9 1 0 -2.412984 0.145691 3.967309 10 1 0 -0.368240 0.079234 5.392517 11 1 0 1.832937 -0.006778 4.331975 12 6 0 2.498009 -0.042121 1.754133 13 8 0 2.731849 -0.104795 0.559681 14 6 0 3.674865 -0.002946 2.719079 15 1 0 3.642831 0.878108 3.362569 16 1 0 3.682636 -0.883427 3.365666 17 1 0 4.586023 0.013248 2.126051 18 6 0 0.238694 -1.402605 -0.656610 19 6 0 -0.818874 -2.453822 -0.302561 20 1 0 -0.881626 -2.624931 0.773714 21 1 0 -1.810249 -2.147390 -0.651643 22 1 0 -0.585177 -3.410117 -0.776698 23 6 0 0.372308 -1.252268 -2.175146 24 1 0 1.138392 -0.517900 -2.431304 25 1 0 0.646933 -2.202133 -2.640120 26 1 0 -0.572120 -0.926102 -2.622480 27 1 0 1.202750 -1.740160 -0.269916 28 1 0 -1.052602 0.298854 -0.361562 29 1 0 0.665937 0.689404 -0.402708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512480 0.000000 3 C 2.604500 1.423285 0.000000 4 C 3.862158 2.434962 1.406693 0.000000 5 C 4.341284 2.832198 2.446098 1.386188 0.000000 6 C 3.794918 2.446747 2.811436 2.391738 1.389627 7 C 2.487221 1.398850 2.414907 2.749053 2.402642 8 H 2.634160 2.136258 3.394407 3.832359 3.379681 9 H 4.633005 3.418807 3.894607 3.379654 2.151867 10 H 5.423627 3.914661 3.421577 2.145200 1.082502 11 H 4.748170 3.414302 2.152236 1.080325 2.124848 12 C 3.115859 2.572241 1.497801 2.488230 3.786198 13 O 2.855151 2.945357 2.387899 3.614500 4.821884 14 C 4.634416 3.931897 2.601919 2.894070 4.274405 15 H 5.098236 4.239220 2.889781 2.846011 4.128402 16 H 5.122321 4.280391 2.917938 2.891678 4.192517 17 H 5.120591 4.689453 3.484873 3.960401 5.344869 18 C 1.548388 2.587260 3.384339 4.639894 5.207612 19 C 2.561379 3.139902 4.056407 5.027332 5.282676 20 H 2.841501 2.851117 3.620258 4.348147 4.482195 21 H 2.822357 3.507725 4.668693 5.592333 5.642116 22 H 3.509532 4.136425 4.887267 5.844107 6.167700 23 C 2.517608 3.900884 4.706370 6.041829 6.652812 24 H 2.737485 4.134754 4.764204 6.161274 6.918277 25 H 3.479819 4.738593 5.427441 6.726513 7.372013 26 H 2.800120 4.249116 5.285537 6.575448 7.010981 27 H 2.147334 2.784910 3.101489 4.350221 5.145646 28 H 1.095364 2.121136 3.446105 4.543193 4.742149 29 H 1.087691 2.138744 2.833647 4.172721 4.852564 6 7 8 9 10 6 C 0.000000 7 C 1.389714 0.000000 8 H 2.137782 1.083362 0.000000 9 H 1.083281 2.146114 2.456902 0.000000 10 H 2.155067 3.390286 4.280967 2.493313 0.000000 11 H 3.363943 3.829313 4.912574 4.264279 2.444857 12 C 4.306738 3.819701 4.700149 5.389923 4.633352 13 O 5.108620 4.332680 5.023133 6.176082 5.744626 14 C 5.166853 5.010906 5.990944 6.216275 4.847754 15 H 5.134033 5.157452 6.168501 6.129849 4.565915 16 H 5.207052 5.222471 6.238981 6.211090 4.630813 17 H 6.174328 5.887402 6.807566 7.238361 5.934549 18 C 4.737778 3.512166 3.597897 5.550608 6.257488 19 C 4.633065 3.543682 3.433228 5.246947 6.249269 20 H 3.902820 3.051418 3.123989 4.496716 5.376747 21 H 4.749447 3.598769 3.156087 5.191939 6.600691 22 H 5.607547 4.595913 4.500650 6.204051 7.090969 23 C 6.120658 4.808487 4.700898 6.887808 7.719510 24 H 6.507592 5.209186 5.207167 7.348121 7.989911 25 H 6.892160 5.635742 5.543139 7.650719 8.411805 26 H 6.282560 4.914075 4.568090 6.925521 8.080374 27 H 4.963847 3.916215 4.262091 5.880820 6.151532 28 H 3.901737 2.517005 2.209108 4.540179 5.798794 29 H 4.483528 3.267620 3.494677 5.373307 5.918316 11 12 13 14 15 11 H 0.000000 12 C 2.662488 0.000000 13 O 3.879157 1.218739 0.000000 14 C 2.448294 1.522382 2.358528 0.000000 15 H 2.235730 2.178189 3.106794 1.091495 0.000000 16 H 2.263548 2.169834 3.063301 1.092420 1.761988 17 H 3.527887 2.121601 2.430104 1.087269 1.779486 18 C 5.419957 3.573108 3.062597 5.016133 5.739652 19 C 5.873590 4.587810 4.343849 5.943971 6.666465 20 H 5.185055 4.365096 4.410680 5.605431 6.280459 21 H 6.533871 5.364792 5.125442 6.785785 7.416443 22 H 6.597616 5.220588 4.869674 6.478983 7.307425 23 C 6.784343 4.628422 3.789909 6.034992 6.775036 24 H 6.818034 4.426376 3.414052 5.764141 6.464520 25 H 7.405154 5.234653 4.357112 6.536498 7.382111 26 H 7.415787 5.418657 4.660140 6.886316 7.539349 27 H 4.957737 2.942415 2.387634 4.250101 5.099439 28 H 5.518065 4.147199 3.915826 5.650697 6.020945 29 H 4.925829 2.922940 2.413491 4.390735 4.803626 16 17 18 19 20 16 H 0.000000 17 H 1.776733 0.000000 18 C 5.320619 5.352300 0.000000 19 C 6.015449 6.418528 1.532598 0.000000 20 H 5.530238 6.219645 2.189754 1.091598 0.000000 21 H 6.921572 7.300427 2.180113 1.094798 1.766927 22 H 6.462010 6.847385 2.173312 1.092666 1.763002 23 C 6.464899 6.152822 1.531798 2.523731 3.486019 24 H 6.341265 5.739142 2.177544 3.479976 4.334997 25 H 6.857401 6.568160 2.177204 2.770581 3.764242 26 H 7.345928 7.073709 2.179247 2.788698 3.809980 27 H 4.483446 4.501293 1.092190 2.144141 2.493312 28 H 6.141050 6.169593 2.156261 2.763211 3.141115 29 H 5.076900 4.713691 2.150234 3.477724 3.842361 21 22 23 24 25 21 H 0.000000 22 H 1.763780 0.000000 23 C 2.808177 2.743856 0.000000 24 H 3.810107 3.751444 1.091696 0.000000 25 H 3.161452 2.539619 1.092640 1.766855 0.000000 26 H 2.628441 3.094739 1.094730 1.768906 1.764839 27 H 3.064263 2.498452 2.134848 2.483880 2.477946 28 H 2.577263 3.761288 2.779466 3.122719 3.786183 29 H 3.773707 4.302468 2.645345 2.407488 3.656140 26 27 28 29 26 H 0.000000 27 H 3.057353 0.000000 28 H 2.615937 3.041807 0.000000 29 H 3.011649 2.491703 1.762838 0.000000 Stoichiometry C12H16O Framework group C1[X(C12H16O)] Deg. of freedom 81 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 1.303803 -0.331379 -0.876241 2 6 0 -0.119486 -0.653707 -0.478816 3 6 0 -1.094736 0.305562 -0.085837 4 6 0 -2.380693 -0.142933 0.266233 5 6 0 -2.728940 -1.484473 0.243630 6 6 0 -1.780231 -2.420257 -0.150482 7 6 0 -0.504705 -1.998201 -0.505739 8 1 0 0.226080 -2.734288 -0.818473 9 1 0 -2.029855 -3.473792 -0.185814 10 1 0 -3.728623 -1.791918 0.522775 11 1 0 -3.128113 0.577668 0.564897 12 6 0 -0.834260 1.780161 -0.052429 13 8 0 0.256624 2.262253 -0.303197 14 6 0 -1.970520 2.721367 0.322658 15 1 0 -2.831398 2.601530 -0.337563 16 1 0 -2.310828 2.539233 1.344616 17 1 0 -1.593618 3.738424 0.247196 18 6 0 2.256249 0.020419 0.292772 19 6 0 2.442379 -1.146800 1.268380 20 1 0 1.500030 -1.449948 1.728452 21 1 0 2.863824 -2.020382 0.760617 22 1 0 3.129513 -0.871216 2.072008 23 6 0 3.604751 0.486882 -0.264327 24 1 0 3.477807 1.330784 -0.945146 25 1 0 4.273640 0.800753 0.540617 26 1 0 4.103182 -0.318611 -0.813127 27 1 0 1.814205 0.857480 0.837570 28 1 0 1.711977 -1.204966 -1.395915 29 1 0 1.307513 0.501374 -1.575942 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0085825 0.6673600 0.4432523 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 784.1817276647 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 447 RedAO= T EigKep= 1.64D-06 NBF= 447 NBsUse= 445 1.00D-06 EigRej= 8.91D-07 NBFU= 445 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146497/Gau-2730849.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.998929 0.018103 0.001989 0.042543 Ang= 5.30 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) = -542.309187908 A.U. after 13 cycles NFock= 13 Conv=0.36D-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 0.000883218 -0.002202731 0.001192419 2 6 0.001073992 0.000035789 0.001679751 3 6 -0.003342919 0.000480160 0.001470550 4 6 -0.000514364 -0.000191848 -0.001842791 5 6 -0.000210482 -0.000030098 -0.001511907 6 6 0.001373725 0.000037442 -0.000561638 7 6 0.001296266 -0.000212758 0.001023004 8 1 -0.000398217 -0.000074625 -0.000073863 9 1 -0.000310047 -0.000007964 0.000156221 10 1 -0.000125497 -0.000043006 0.000372265 11 1 -0.000129601 0.000037139 0.000402818 12 6 0.001466197 -0.001325854 -0.001961541 13 8 -0.001889904 0.001601933 0.001076058 14 6 -0.000418006 0.000528358 -0.000290253 15 1 0.000289763 0.000440015 0.000104158 16 1 0.000141021 -0.000325185 0.000126541 17 1 0.000346737 -0.000019665 0.000171536 18 6 -0.000174209 -0.001163000 -0.000028398 19 6 -0.000078036 0.000714591 -0.000273610 20 1 -0.000152222 0.000117060 0.000403592 21 1 -0.000438055 -0.000127295 -0.000111146 22 1 0.000139818 -0.000244693 -0.000037009 23 6 -0.000314391 0.000049001 0.000436270 24 1 0.000443199 0.000050333 -0.000233683 25 1 -0.000025513 -0.000200210 -0.000139103 26 1 -0.000213301 0.000289459 -0.000221164 27 1 -0.000469999 0.000304921 -0.000334695 28 1 0.000450163 0.000496894 -0.000283232 29 1 0.001300665 0.000985835 -0.000711151 ------------------------------------------------------------------- Cartesian Forces: Max 0.003342919 RMS 0.000828957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003538275 RMS 0.000756241 Search for a local minimum. Step number 5 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.92D-04 DEPred=-4.24D-04 R= 6.87D-01 TightC=F SS= 1.41D+00 RLast= 3.79D-01 DXNew= 1.3094D+00 1.1370D+00 Trust test= 6.87D-01 RLast= 3.79D-01 DXMaxT set to 1.14D+00 ITU= 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00221 0.00244 0.00256 0.00409 0.00818 Eigenvalues --- 0.01502 0.01783 0.02486 0.02678 0.02803 Eigenvalues --- 0.02809 0.02818 0.02875 0.02880 0.02892 Eigenvalues --- 0.03195 0.03465 0.04544 0.04604 0.04882 Eigenvalues --- 0.05276 0.05328 0.05429 0.05452 0.05486 Eigenvalues --- 0.06927 0.07388 0.09607 0.13219 0.15805 Eigenvalues --- 0.15983 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16027 0.16054 0.16715 0.17028 0.22001 Eigenvalues --- 0.22323 0.22509 0.23947 0.24912 0.25002 Eigenvalues --- 0.25034 0.27467 0.28620 0.28643 0.29526 Eigenvalues --- 0.30085 0.32002 0.32028 0.32097 0.32114 Eigenvalues --- 0.32132 0.32143 0.32155 0.32162 0.32163 Eigenvalues --- 0.32176 0.32252 0.32713 0.33258 0.33281 Eigenvalues --- 0.33322 0.33533 0.36579 0.45417 0.49927 Eigenvalues --- 0.53842 0.56238 0.57017 0.57511 0.69407 Eigenvalues --- 0.99190 RFO step: Lambda=-3.78513923D-04 EMin= 2.20849846D-03 Quartic linear search produced a step of -0.35352. Iteration 1 RMS(Cart)= 0.06474016 RMS(Int)= 0.00121165 Iteration 2 RMS(Cart)= 0.00183413 RMS(Int)= 0.00000840 Iteration 3 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000836 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000836 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85817 0.00036 -0.00084 0.00162 0.00078 2.85896 R2 2.92603 0.00016 -0.00074 0.00250 0.00176 2.92779 R3 2.06994 -0.00017 -0.00116 0.00159 0.00043 2.07037 R4 2.05544 0.00177 -0.00112 0.00346 0.00234 2.05778 R5 2.68962 -0.00348 0.00265 -0.00630 -0.00365 2.68597 R6 2.64344 -0.00100 0.00162 -0.00280 -0.00118 2.64227 R7 2.65826 -0.00182 0.00189 -0.00386 -0.00198 2.65629 R8 2.83043 0.00021 0.00205 0.00095 0.00300 2.83344 R9 2.61952 -0.00074 0.00157 -0.00267 -0.00110 2.61841 R10 2.04152 0.00013 -0.00091 0.00147 0.00056 2.04208 R11 2.62602 -0.00121 0.00195 -0.00358 -0.00163 2.62439 R12 2.04563 0.00038 -0.00152 0.00295 0.00144 2.04707 R13 2.62618 -0.00115 0.00207 -0.00386 -0.00179 2.62439 R14 2.04710 0.00035 -0.00141 0.00272 0.00132 2.04842 R15 2.04726 0.00037 -0.00145 0.00288 0.00143 2.04869 R16 2.30308 -0.00150 0.00047 -0.00180 -0.00133 2.30175 R17 2.87689 0.00036 -0.00089 0.00148 0.00059 2.87748 R18 2.06263 0.00041 -0.00137 0.00264 0.00127 2.06390 R19 2.06437 0.00034 -0.00144 0.00278 0.00133 2.06571 R20 2.05464 0.00020 -0.00150 0.00263 0.00113 2.05577 R21 2.89619 0.00005 0.00001 -0.00024 -0.00023 2.89596 R22 2.89468 0.00017 -0.00035 0.00073 0.00038 2.89506 R23 2.06394 -0.00063 -0.00204 0.00288 0.00084 2.06478 R24 2.06282 0.00039 -0.00129 0.00250 0.00121 2.06404 R25 2.06887 0.00040 -0.00117 0.00238 0.00121 2.07008 R26 2.06484 0.00026 -0.00134 0.00251 0.00117 2.06601 R27 2.06301 0.00040 -0.00131 0.00255 0.00124 2.06425 R28 2.06479 0.00023 -0.00142 0.00267 0.00124 2.06603 R29 2.06874 0.00036 -0.00113 0.00224 0.00112 2.06986 A1 2.01405 0.00057 0.00161 -0.00195 -0.00033 2.01372 A2 1.88112 0.00017 -0.00431 0.00553 0.00122 1.88234 A3 1.91283 -0.00033 0.00045 0.00127 0.00172 1.91455 A4 1.88617 -0.00101 -0.00210 -0.00140 -0.00349 1.88268 A5 1.88560 0.00065 0.00045 0.00226 0.00271 1.88831 A6 1.87983 -0.00010 0.00411 -0.00622 -0.00211 1.87771 A7 2.18184 -0.00142 0.00093 -0.00348 -0.00255 2.17929 A8 2.04757 0.00135 -0.00038 0.00292 0.00254 2.05011 A9 2.05377 0.00007 -0.00055 0.00057 0.00001 2.05378 A10 2.07216 0.00089 0.00020 0.00081 0.00101 2.07316 A11 2.15381 -0.00354 0.00269 -0.00993 -0.00724 2.14656 A12 2.05702 0.00264 -0.00299 0.00906 0.00606 2.06308 A13 2.13429 -0.00054 0.00023 -0.00119 -0.00096 2.13333 A14 2.08173 0.00068 -0.00267 0.00532 0.00265 2.08438 A15 2.06717 -0.00014 0.00244 -0.00413 -0.00169 2.06547 A16 2.07696 -0.00007 -0.00040 0.00068 0.00028 2.07724 A17 2.09748 0.00013 -0.00044 0.00094 0.00050 2.09798 A18 2.10872 -0.00007 0.00083 -0.00163 -0.00079 2.10793 A19 2.08817 -0.00012 0.00031 -0.00043 -0.00013 2.08804 A20 2.10232 0.00005 0.00009 -0.00011 -0.00002 2.10230 A21 2.09269 0.00007 -0.00040 0.00055 0.00015 2.09284 A22 2.14092 -0.00024 0.00018 -0.00048 -0.00030 2.14062 A23 2.06331 0.00029 -0.00127 0.00229 0.00102 2.06433 A24 2.07896 -0.00004 0.00109 -0.00182 -0.00072 2.07824 A25 2.14184 -0.00258 0.00029 -0.00462 -0.00436 2.13748 A26 2.07644 0.00139 -0.00313 0.00728 0.00412 2.08055 A27 2.06486 0.00119 0.00284 -0.00256 0.00025 2.06511 A28 1.95170 0.00018 0.00029 -0.00095 -0.00065 1.95105 A29 1.93898 0.00002 -0.00110 0.00153 0.00044 1.93941 A30 1.87810 0.00036 -0.00211 0.00466 0.00255 1.88065 A31 1.87744 0.00003 -0.00232 0.00328 0.00096 1.87840 A32 1.91148 -0.00035 0.00325 -0.00516 -0.00191 1.90957 A33 1.90591 -0.00027 0.00217 -0.00366 -0.00149 1.90442 A34 1.96305 -0.00070 -0.00095 -0.00029 -0.00124 1.96181 A35 1.91359 0.00027 -0.00035 -0.00006 -0.00041 1.91318 A36 1.87734 0.00018 -0.00114 0.00225 0.00111 1.87845 A37 1.93534 0.00018 0.00060 -0.00107 -0.00047 1.93487 A38 1.89159 0.00026 0.00144 -0.00073 0.00071 1.89230 A39 1.88003 -0.00017 0.00042 0.00002 0.00044 1.88047 A40 1.95514 -0.00011 0.00001 -0.00046 -0.00044 1.95470 A41 1.93823 0.00036 0.00012 0.00022 0.00034 1.93856 A42 1.93101 -0.00008 -0.00011 0.00025 0.00014 1.93115 A43 1.88199 -0.00015 -0.00039 0.00032 -0.00007 1.88193 A44 1.87858 0.00007 0.00043 -0.00036 0.00007 1.87865 A45 1.87578 -0.00010 -0.00007 0.00004 -0.00003 1.87575 A46 1.93889 0.00016 0.00020 -0.00016 0.00004 1.93893 A47 1.93743 -0.00002 -0.00032 0.00047 0.00015 1.93757 A48 1.93807 0.00014 0.00006 0.00011 0.00017 1.93825 A49 1.88447 -0.00014 0.00023 -0.00062 -0.00039 1.88408 A50 1.88503 -0.00011 0.00009 -0.00013 -0.00004 1.88499 A51 1.87754 -0.00004 -0.00026 0.00031 0.00005 1.87759 D1 1.31646 0.00178 0.04780 0.02485 0.07265 1.38911 D2 -1.82969 0.00182 0.04787 0.02528 0.07315 -1.75654 D3 -2.85746 0.00098 0.04297 0.02588 0.06884 -2.78862 D4 0.27958 0.00102 0.04304 0.02631 0.06934 0.34893 D5 -0.81631 0.00077 0.04567 0.02227 0.06794 -0.74837 D6 2.32073 0.00081 0.04574 0.02270 0.06845 2.38917 D7 1.09919 -0.00009 0.01179 -0.00720 0.00458 1.10378 D8 -3.02207 -0.00015 0.01164 -0.00884 0.00280 -3.01927 D9 -0.98238 -0.00011 0.01131 -0.00759 0.00372 -0.97866 D10 -1.00733 0.00007 0.01783 -0.01200 0.00583 -1.00150 D11 1.15460 0.00001 0.01768 -0.01363 0.00404 1.15864 D12 -3.08891 0.00005 0.01736 -0.01239 0.00497 -3.08394 D13 -3.03672 0.00037 0.01387 -0.00514 0.00873 -3.02799 D14 -0.87479 0.00031 0.01372 -0.00678 0.00694 -0.86785 D15 1.16489 0.00036 0.01340 -0.00553 0.00786 1.17275 D16 -3.13459 0.00053 0.00211 0.00374 0.00585 -3.12873 D17 0.02941 0.00109 0.00625 0.00739 0.01360 0.04301 D18 0.01158 0.00049 0.00204 0.00330 0.00534 0.01692 D19 -3.10761 0.00105 0.00618 0.00695 0.01309 -3.09452 D20 3.13074 -0.00045 -0.00240 -0.00286 -0.00527 3.12547 D21 -0.01220 -0.00013 -0.00054 -0.00234 -0.00288 -0.01509 D22 -0.01507 -0.00042 -0.00233 -0.00247 -0.00481 -0.01988 D23 3.12518 -0.00010 -0.00047 -0.00195 -0.00242 3.12275 D24 0.00027 -0.00023 -0.00047 -0.00157 -0.00204 -0.00176 D25 -3.14048 0.00003 0.00089 -0.00068 0.00024 -3.14025 D26 3.12071 -0.00084 -0.00428 -0.00526 -0.00958 3.11113 D27 -0.02005 -0.00058 -0.00291 -0.00436 -0.00731 -0.02735 D28 -0.05969 0.00051 0.00416 0.00137 0.00553 -0.05416 D29 3.09267 -0.00040 -0.00426 -0.01021 -0.01446 3.07821 D30 3.10413 0.00109 0.00822 0.00508 0.01329 3.11742 D31 -0.02670 0.00018 -0.00020 -0.00650 -0.00669 -0.03339 D32 -0.00934 -0.00013 -0.00093 -0.00117 -0.00211 -0.01145 D33 3.14010 0.00005 0.00030 -0.00051 -0.00021 3.13989 D34 3.13143 -0.00039 -0.00230 -0.00205 -0.00436 3.12706 D35 -0.00232 -0.00021 -0.00106 -0.00139 -0.00246 -0.00478 D36 0.00615 0.00022 0.00071 0.00208 0.00279 0.00894 D37 -3.13143 0.00009 0.00061 0.00086 0.00147 -3.12995 D38 3.13985 0.00003 -0.00054 0.00143 0.00088 3.14073 D39 0.00227 -0.00009 -0.00064 0.00020 -0.00044 0.00183 D40 0.00623 0.00006 0.00096 -0.00024 0.00072 0.00696 D41 -3.13400 -0.00026 -0.00091 -0.00077 -0.00168 -3.13568 D42 -3.13935 0.00018 0.00106 0.00097 0.00203 -3.13732 D43 0.00360 -0.00014 -0.00082 0.00044 -0.00037 0.00322 D44 -1.00000 0.00028 -0.00032 -0.00183 -0.00214 -1.00214 D45 1.09788 0.00045 -0.00382 0.00275 -0.00107 1.09681 D46 -3.09984 0.00036 -0.00313 0.00208 -0.00104 -3.10088 D47 2.15188 -0.00057 -0.00838 -0.01288 -0.02127 2.13061 D48 -2.03343 -0.00040 -0.01188 -0.00830 -0.02019 -2.05362 D49 0.05204 -0.00048 -0.01119 -0.00897 -0.02017 0.03188 D50 -1.05938 0.00009 0.01157 -0.00070 0.01087 -1.04851 D51 1.04614 0.00007 0.01116 -0.00045 0.01071 1.05684 D52 3.12764 0.00012 0.01108 -0.00010 0.01098 3.13862 D53 3.07400 0.00011 0.01226 0.00039 0.01265 3.08665 D54 -1.10367 0.00009 0.01186 0.00064 0.01249 -1.09118 D55 0.97783 0.00014 0.01178 0.00098 0.01276 0.99059 D56 1.01387 0.00005 0.01052 0.00143 0.01195 1.02583 D57 3.11939 0.00004 0.01011 0.00168 0.01180 3.13118 D58 -1.08229 0.00009 0.01003 0.00203 0.01206 -1.07023 D59 0.98245 0.00045 0.01362 0.00795 0.02157 1.00402 D60 3.07956 0.00036 0.01383 0.00737 0.02120 3.10076 D61 -1.11580 0.00039 0.01333 0.00814 0.02148 -1.09432 D62 -3.12268 -0.00013 0.01257 0.00679 0.01936 -3.10332 D63 -1.02557 -0.00021 0.01278 0.00621 0.01899 -1.00657 D64 1.06226 -0.00019 0.01229 0.00698 0.01927 1.08152 D65 -1.05554 0.00018 0.01492 0.00530 0.02022 -1.03532 D66 1.04157 0.00010 0.01513 0.00472 0.01985 1.06143 D67 3.12939 0.00012 0.01464 0.00550 0.02013 -3.13366 Item Value Threshold Converged? Maximum Force 0.003538 0.000450 NO RMS Force 0.000756 0.000300 NO Maximum Displacement 0.255856 0.001800 NO RMS Displacement 0.065002 0.001200 NO Predicted change in Energy=-4.339321D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017956 -0.037451 -0.019211 2 6 0 -0.032731 -0.008739 1.493338 3 6 0 1.125268 -0.017224 2.317484 4 6 0 0.962496 -0.003485 3.713607 5 6 0 -0.287151 0.020085 4.311709 6 6 0 -1.418768 0.044440 3.507022 7 6 0 -1.279251 0.033954 2.125322 8 1 0 -2.168585 0.058761 1.505820 9 1 0 -2.407546 0.074037 3.950248 10 1 0 -0.374509 0.028542 5.391411 11 1 0 1.835830 -0.008495 4.350006 12 6 0 2.519632 -0.002330 1.766399 13 8 0 2.750701 -0.037537 0.571002 14 6 0 3.697914 0.071226 2.728086 15 1 0 3.642473 0.952794 3.370423 16 1 0 3.733151 -0.808585 3.375863 17 1 0 4.608527 0.113187 2.134386 18 6 0 0.212918 -1.431471 -0.654659 19 6 0 -0.910523 -2.418842 -0.320804 20 1 0 -1.007559 -2.579554 0.755181 21 1 0 -1.875263 -2.058765 -0.694443 22 1 0 -0.720570 -3.390267 -0.785049 23 6 0 0.377602 -1.284772 -2.170702 24 1 0 1.202842 -0.611399 -2.413148 25 1 0 0.583114 -2.251514 -2.638116 26 1 0 -0.532803 -0.882950 -2.628337 27 1 0 1.149858 -1.826391 -0.254614 28 1 0 -0.985521 0.336599 -0.371665 29 1 0 0.751146 0.637517 -0.391595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512894 0.000000 3 C 2.601444 1.421355 0.000000 4 C 3.859582 2.433126 1.405647 0.000000 5 C 4.339660 2.829978 2.444024 1.385605 0.000000 6 C 3.795168 2.445169 2.809078 2.390689 1.388766 7 C 2.488973 1.398227 2.412727 2.747632 2.400988 8 H 2.638216 2.136957 3.393234 3.831693 3.378506 9 H 4.634563 3.418041 3.892944 3.379229 2.151659 10 H 5.422759 3.913205 3.420592 2.145608 1.083263 11 H 4.746306 3.413514 2.153166 1.080621 2.123519 12 C 3.103061 2.566936 1.499390 2.493250 3.789082 13 O 2.830868 2.932410 2.385927 3.615910 4.819208 14 C 4.622461 3.930485 2.606708 2.908495 4.288499 15 H 5.086152 4.237348 2.895848 2.866098 4.147037 16 H 5.117811 4.285502 2.923607 2.904959 4.210147 17 H 5.105391 4.686906 3.490506 3.975059 5.358831 18 C 1.549318 2.588127 3.415568 4.656475 5.198259 19 C 2.560987 3.141692 4.107648 5.061485 5.272299 20 H 2.835716 2.846798 3.681749 4.389708 4.463855 21 H 2.826877 3.519079 4.716224 5.630982 5.648475 22 H 3.510206 4.135082 4.940673 5.877152 6.147788 23 C 2.518172 3.901516 4.723293 6.050529 6.645766 24 H 2.747853 4.141313 4.768432 6.161530 6.916831 25 H 3.481670 4.741121 5.462962 6.748479 7.363260 26 H 2.790604 4.242938 5.287705 6.574925 7.002860 27 H 2.149305 2.785268 3.144738 4.370913 5.130865 28 H 1.095591 2.122570 3.436880 4.538709 4.745724 29 H 1.088931 2.141281 2.812074 4.160317 4.855961 6 7 8 9 10 6 C 0.000000 7 C 1.388766 0.000000 8 H 2.137110 1.084119 0.000000 9 H 1.083977 2.145929 2.456128 0.000000 10 H 2.154449 3.389088 4.279887 2.492439 0.000000 11 H 3.362415 3.828152 4.912154 4.262963 2.443664 12 C 4.306153 3.815974 4.695851 5.390001 4.638720 13 O 5.100139 4.319900 5.008247 6.167598 5.745229 14 C 5.175703 5.013670 5.992487 6.226582 4.866185 15 H 5.143921 5.159254 6.168017 6.140939 4.590728 16 H 5.223708 5.234300 6.251387 6.230337 4.651461 17 H 6.182002 5.888318 6.806417 7.247356 5.953656 18 C 4.707473 3.478841 3.544012 5.508045 6.247533 19 C 4.580210 3.483633 3.325326 5.166954 6.237499 20 H 3.824534 2.963364 2.978615 4.382917 5.357008 21 H 4.720610 3.561709 3.067753 5.138611 6.606566 22 H 5.541351 4.528540 4.386413 6.104943 7.068003 23 C 6.101664 4.789575 4.669579 6.860718 7.712069 24 H 6.507794 5.212962 5.212863 7.348301 7.988035 25 H 6.858693 5.601974 5.484654 7.599920 8.401726 26 H 6.267983 4.898487 4.544652 6.907117 8.072932 27 H 4.924201 3.876281 4.202974 5.826459 6.135314 28 H 3.913729 2.532354 2.236467 4.557415 5.803558 29 H 4.501054 3.289631 3.529869 5.398745 5.922931 11 12 13 14 15 11 H 0.000000 12 C 2.672574 0.000000 13 O 3.888279 1.218034 0.000000 14 C 2.470696 1.522695 2.358401 0.000000 15 H 2.268836 2.178515 3.100447 1.092168 0.000000 16 H 2.277921 2.170957 3.070338 1.093126 1.763720 17 H 3.551285 2.124204 2.432778 1.087868 1.779322 18 C 5.450264 3.636604 3.144143 5.083921 5.800676 19 C 5.930320 4.686353 4.457633 6.060846 6.761867 20 H 5.255281 4.483941 4.540958 5.749823 6.398419 21 H 6.589558 5.440567 5.204446 6.878289 7.485855 22 H 6.658856 5.337313 5.012923 6.621711 7.427400 23 C 6.802570 4.661943 3.834597 6.071353 6.809563 24 H 6.819415 4.424196 3.410328 5.755315 6.469018 25 H 7.445421 5.311185 4.460781 6.625197 7.465240 26 H 7.421076 5.422781 4.661747 6.892074 7.535781 27 H 4.997783 3.047618 2.538570 4.357757 5.203642 28 H 5.511198 4.119744 3.871429 5.622584 5.983414 29 H 4.906797 2.862496 2.319593 4.328572 4.755202 16 17 18 19 20 16 H 0.000000 17 H 1.776854 0.000000 18 C 5.387498 5.430112 0.000000 19 C 6.149958 6.549736 1.532475 0.000000 20 H 5.699004 6.379145 2.189820 1.092240 0.000000 21 H 7.041637 7.399945 2.180730 1.095439 1.767920 22 H 6.619208 7.014027 2.173772 1.093285 1.764066 23 C 6.500066 6.195870 1.532001 2.523391 3.486535 24 H 6.320918 5.727459 2.178245 3.480096 4.335646 25 H 6.940658 6.676267 2.177985 2.762044 3.761957 26 H 7.365753 7.078778 2.179995 2.797561 3.814716 27 H 4.570525 4.629436 1.092636 2.144889 2.498278 28 H 6.133620 6.133807 2.154626 2.756931 3.126375 29 H 5.017700 4.640570 2.153974 3.479582 3.841574 21 22 23 24 25 21 H 0.000000 22 H 1.764773 0.000000 23 C 2.802464 2.749386 0.000000 24 H 3.810977 3.751310 1.092352 0.000000 25 H 3.139847 2.535785 1.093298 1.767669 0.000000 26 H 2.631480 3.117628 1.095321 1.769889 1.765881 27 H 3.065747 2.495109 2.135679 2.477556 2.486566 28 H 2.575576 3.759071 2.779115 3.139313 3.780972 29 H 3.776199 4.306251 2.645743 2.418780 3.663550 26 27 28 29 26 H 0.000000 27 H 3.058756 0.000000 28 H 2.604769 3.041722 0.000000 29 H 2.993887 2.499716 1.762658 0.000000 Stoichiometry C12H16O Framework group C1[X(C12H16O)] Deg. of freedom 81 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 1.308661 -0.223441 -0.865818 2 6 0 -0.097099 -0.624077 -0.475718 3 6 0 -1.116778 0.279669 -0.071059 4 6 0 -2.377055 -0.234779 0.279498 5 6 0 -2.658173 -1.591039 0.241683 6 6 0 -1.667249 -2.473211 -0.168824 7 6 0 -0.416110 -1.984644 -0.521844 8 1 0 0.348986 -2.680843 -0.846264 9 1 0 -1.865225 -3.537845 -0.217469 10 1 0 -3.640781 -1.951921 0.520436 11 1 0 -3.160241 0.443090 0.587481 12 6 0 -0.923304 1.766104 -0.035736 13 8 0 0.142387 2.293270 -0.300321 14 6 0 -2.099847 2.659998 0.332095 15 1 0 -2.950608 2.505271 -0.335061 16 1 0 -2.439490 2.464039 1.352471 17 1 0 -1.766856 3.693116 0.259702 18 6 0 2.269841 0.061576 0.315403 19 6 0 2.513007 -1.178208 1.182749 20 1 0 1.587529 -1.559683 1.619736 21 1 0 2.965252 -1.986008 0.597157 22 1 0 3.196142 -0.946075 2.004158 23 6 0 3.591849 0.620254 -0.220511 24 1 0 3.426454 1.526488 -0.807553 25 1 0 4.273007 0.868534 0.597829 26 1 0 4.096978 -0.110593 -0.861163 27 1 0 1.809986 0.833285 0.937377 28 1 0 1.737670 -1.038396 -1.459215 29 1 0 1.275646 0.662177 -1.498559 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0030596 0.6673999 0.4396997 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 783.4213667429 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 447 RedAO= T EigKep= 1.70D-06 NBF= 447 NBsUse= 445 1.00D-06 EigRej= 8.89D-07 NBFU= 445 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146497/Gau-2730849.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999786 -0.009878 -0.000851 -0.018159 Ang= -2.37 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) = -542.309572914 A.U. after 12 cycles NFock= 12 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 0.000252408 -0.000039580 0.000256623 2 6 0.000886140 0.000120582 0.000574959 3 6 -0.001747029 -0.000083325 0.000826665 4 6 0.000347312 -0.000120712 -0.001088819 5 6 -0.000089380 0.000056848 -0.000259579 6 6 0.000226706 -0.000027256 -0.000211948 7 6 0.000101873 -0.000263842 0.000189376 8 1 0.000072224 0.000018995 0.000093288 9 1 0.000102836 0.000013781 -0.000037629 10 1 0.000005128 -0.000045670 -0.000111159 11 1 0.000171083 -0.000021574 0.000106694 12 6 0.000939075 0.000646105 -0.001223837 13 8 -0.001036229 -0.000468943 0.000159551 14 6 -0.000555606 -0.000276708 0.000343517 15 1 -0.000000077 0.000058454 -0.000013443 16 1 0.000075902 0.000120854 0.000073865 17 1 -0.000149929 -0.000027110 0.000132303 18 6 -0.000126766 0.000044730 0.000104628 19 6 0.000035120 -0.000007957 0.000046238 20 1 -0.000104908 0.000046925 -0.000132833 21 1 0.000077632 -0.000119584 -0.000014822 22 1 0.000023700 0.000094974 0.000107149 23 6 0.000068712 0.000108105 0.000031480 24 1 0.000008540 -0.000122414 -0.000065435 25 1 -0.000100641 0.000126473 0.000035894 26 1 0.000129957 0.000059353 0.000051973 27 1 0.000221291 0.000168852 0.000156483 28 1 0.000089565 0.000162834 0.000060123 29 1 0.000075362 -0.000223189 -0.000191308 ------------------------------------------------------------------- Cartesian Forces: Max 0.001747029 RMS 0.000368474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002152117 RMS 0.000371412 Search for a local minimum. Step number 6 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.85D-04 DEPred=-4.34D-04 R= 8.87D-01 TightC=F SS= 1.41D+00 RLast= 1.93D-01 DXNew= 1.9123D+00 5.8028D-01 Trust test= 8.87D-01 RLast= 1.93D-01 DXMaxT set to 1.14D+00 ITU= 1 1 0 1 1 0 Eigenvalues --- 0.00224 0.00242 0.00256 0.00408 0.00841 Eigenvalues --- 0.01562 0.01781 0.02386 0.02680 0.02805 Eigenvalues --- 0.02809 0.02819 0.02875 0.02878 0.02892 Eigenvalues --- 0.03276 0.03488 0.04587 0.04831 0.04986 Eigenvalues --- 0.05278 0.05332 0.05432 0.05451 0.05488 Eigenvalues --- 0.06912 0.07372 0.09566 0.13383 0.15684 Eigenvalues --- 0.15839 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16011 Eigenvalues --- 0.16046 0.16106 0.16730 0.17016 0.21995 Eigenvalues --- 0.22304 0.22555 0.23134 0.24889 0.24952 Eigenvalues --- 0.25939 0.28257 0.28633 0.28654 0.29507 Eigenvalues --- 0.30213 0.32018 0.32036 0.32096 0.32119 Eigenvalues --- 0.32132 0.32142 0.32155 0.32162 0.32175 Eigenvalues --- 0.32223 0.32689 0.32855 0.33259 0.33286 Eigenvalues --- 0.33375 0.34172 0.37756 0.44915 0.50038 Eigenvalues --- 0.51668 0.54419 0.56340 0.57180 0.60609 Eigenvalues --- 0.98458 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-1.13282883D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.34267 -0.34267 Iteration 1 RMS(Cart)= 0.02917979 RMS(Int)= 0.00040053 Iteration 2 RMS(Cart)= 0.00050042 RMS(Int)= 0.00000687 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85896 -0.00045 0.00027 -0.00131 -0.00104 2.85792 R2 2.92779 -0.00045 0.00060 -0.00175 -0.00115 2.92664 R3 2.07037 -0.00004 0.00015 0.00005 0.00020 2.07057 R4 2.05778 -0.00002 0.00080 -0.00063 0.00018 2.05796 R5 2.68597 -0.00215 -0.00125 -0.00296 -0.00421 2.68176 R6 2.64227 -0.00038 -0.00040 -0.00073 -0.00113 2.64113 R7 2.65629 -0.00134 -0.00068 -0.00246 -0.00314 2.65315 R8 2.83344 -0.00048 0.00103 -0.00173 -0.00070 2.83274 R9 2.61841 -0.00015 -0.00038 -0.00038 -0.00075 2.61766 R10 2.04208 0.00020 0.00019 0.00085 0.00104 2.04311 R11 2.62439 -0.00012 -0.00056 -0.00019 -0.00075 2.62364 R12 2.04707 -0.00011 0.00049 -0.00036 0.00014 2.04721 R13 2.62439 -0.00034 -0.00061 -0.00056 -0.00117 2.62321 R14 2.04842 -0.00011 0.00045 -0.00035 0.00010 2.04852 R15 2.04869 -0.00011 0.00049 -0.00034 0.00015 2.04884 R16 2.30175 -0.00034 -0.00046 -0.00019 -0.00064 2.30111 R17 2.87748 -0.00015 0.00020 -0.00074 -0.00053 2.87694 R18 2.06390 0.00004 0.00044 0.00013 0.00057 2.06447 R19 2.06571 -0.00005 0.00046 -0.00016 0.00030 2.06601 R20 2.05577 -0.00020 0.00039 -0.00056 -0.00018 2.05560 R21 2.89596 -0.00003 -0.00008 -0.00003 -0.00011 2.89585 R22 2.89506 -0.00003 0.00013 -0.00016 -0.00003 2.89503 R23 2.06478 0.00019 0.00029 0.00056 0.00085 2.06563 R24 2.06404 -0.00013 0.00042 -0.00041 0.00001 2.06404 R25 2.07008 -0.00010 0.00041 -0.00036 0.00006 2.07013 R26 2.06601 -0.00013 0.00040 -0.00039 0.00001 2.06602 R27 2.06425 -0.00006 0.00042 -0.00021 0.00021 2.06446 R28 2.06603 -0.00015 0.00043 -0.00045 -0.00002 2.06601 R29 2.06986 -0.00011 0.00038 -0.00036 0.00002 2.06987 A1 2.01372 -0.00049 -0.00011 -0.00233 -0.00245 2.01127 A2 1.88234 0.00013 0.00042 0.00183 0.00225 1.88459 A3 1.91455 0.00028 0.00059 0.00031 0.00089 1.91545 A4 1.88268 0.00038 -0.00120 0.00376 0.00256 1.88524 A5 1.88831 -0.00021 0.00093 -0.00344 -0.00251 1.88580 A6 1.87771 -0.00007 -0.00072 0.00012 -0.00061 1.87710 A7 2.17929 -0.00138 -0.00087 -0.00230 -0.00318 2.17611 A8 2.05011 0.00123 0.00087 0.00233 0.00320 2.05332 A9 2.05378 0.00016 0.00000 -0.00003 -0.00002 2.05376 A10 2.07316 0.00087 0.00035 0.00233 0.00267 2.07583 A11 2.14656 -0.00150 -0.00248 -0.00115 -0.00363 2.14293 A12 2.06308 0.00063 0.00208 -0.00108 0.00100 2.06408 A13 2.13333 -0.00051 -0.00033 -0.00172 -0.00205 2.13128 A14 2.08438 0.00024 0.00091 0.00047 0.00138 2.08575 A15 2.06547 0.00027 -0.00058 0.00125 0.00067 2.06614 A16 2.07724 -0.00005 0.00010 0.00019 0.00029 2.07753 A17 2.09798 0.00003 0.00017 -0.00010 0.00007 2.09804 A18 2.10793 0.00002 -0.00027 -0.00007 -0.00034 2.10758 A19 2.08804 -0.00004 -0.00004 0.00045 0.00041 2.08845 A20 2.10230 0.00001 -0.00001 -0.00031 -0.00032 2.10199 A21 2.09284 0.00003 0.00005 -0.00014 -0.00009 2.09275 A22 2.14062 -0.00042 -0.00010 -0.00116 -0.00126 2.13936 A23 2.06433 0.00025 0.00035 0.00076 0.00111 2.06544 A24 2.07824 0.00017 -0.00025 0.00040 0.00015 2.07839 A25 2.13748 -0.00077 -0.00149 0.00018 -0.00136 2.13613 A26 2.08055 -0.00076 0.00141 -0.00501 -0.00364 2.07691 A27 2.06511 0.00153 0.00009 0.00498 0.00503 2.07014 A28 1.95105 -0.00009 -0.00022 -0.00082 -0.00105 1.95000 A29 1.93941 0.00022 0.00015 0.00130 0.00145 1.94086 A30 1.88065 0.00002 0.00087 0.00022 0.00109 1.88174 A31 1.87840 -0.00007 0.00033 -0.00055 -0.00022 1.87818 A32 1.90957 -0.00001 -0.00065 -0.00020 -0.00085 1.90872 A33 1.90442 -0.00007 -0.00051 0.00005 -0.00046 1.90396 A34 1.96181 0.00008 -0.00043 0.00098 0.00055 1.96236 A35 1.91318 -0.00008 -0.00014 -0.00037 -0.00051 1.91267 A36 1.87845 -0.00011 0.00038 -0.00222 -0.00184 1.87661 A37 1.93487 0.00004 -0.00016 0.00087 0.00071 1.93558 A38 1.89230 0.00003 0.00024 0.00071 0.00095 1.89325 A39 1.88047 0.00003 0.00015 -0.00009 0.00006 1.88053 A40 1.95470 0.00009 -0.00015 0.00070 0.00055 1.95525 A41 1.93856 0.00007 0.00011 0.00037 0.00048 1.93905 A42 1.93115 -0.00005 0.00005 -0.00032 -0.00028 1.93087 A43 1.88193 -0.00007 -0.00002 -0.00032 -0.00034 1.88158 A44 1.87865 -0.00002 0.00002 -0.00019 -0.00016 1.87848 A45 1.87575 -0.00002 -0.00001 -0.00029 -0.00031 1.87544 A46 1.93893 0.00011 0.00001 0.00059 0.00060 1.93953 A47 1.93757 0.00001 0.00005 0.00007 0.00012 1.93769 A48 1.93825 -0.00001 0.00006 -0.00013 -0.00007 1.93817 A49 1.88408 -0.00006 -0.00013 -0.00027 -0.00041 1.88368 A50 1.88499 -0.00005 -0.00001 -0.00023 -0.00024 1.88475 A51 1.87759 -0.00000 0.00002 -0.00006 -0.00004 1.87755 D1 1.38911 -0.00027 0.02489 -0.01808 0.00681 1.39592 D2 -1.75654 -0.00023 0.02507 -0.01653 0.00854 -1.74800 D3 -2.78862 -0.00000 0.02359 -0.01342 0.01017 -2.77845 D4 0.34893 0.00004 0.02376 -0.01187 0.01189 0.36082 D5 -0.74837 0.00014 0.02328 -0.01208 0.01121 -0.73716 D6 2.38917 0.00018 0.02345 -0.01053 0.01293 2.40210 D7 1.10378 0.00013 0.00157 0.02659 0.02816 1.13193 D8 -3.01927 0.00018 0.00096 0.02813 0.02908 -2.99018 D9 -0.97866 0.00011 0.00128 0.02657 0.02785 -0.95081 D10 -1.00150 0.00000 0.00200 0.02297 0.02497 -0.97653 D11 1.15864 0.00006 0.00139 0.02451 0.02589 1.18454 D12 -3.08394 -0.00001 0.00170 0.02296 0.02466 -3.05928 D13 -3.02799 -0.00001 0.00299 0.02266 0.02565 -3.00234 D14 -0.86785 0.00004 0.00238 0.02420 0.02658 -0.84127 D15 1.17275 -0.00002 0.00269 0.02265 0.02534 1.19810 D16 -3.12873 -0.00004 0.00201 -0.00269 -0.00068 -3.12941 D17 0.04301 -0.00014 0.00466 -0.00689 -0.00224 0.04077 D18 0.01692 -0.00008 0.00183 -0.00424 -0.00241 0.01451 D19 -3.09452 -0.00019 0.00449 -0.00845 -0.00397 -3.09849 D20 3.12547 0.00005 -0.00181 0.00238 0.00057 3.12604 D21 -0.01509 -0.00001 -0.00099 -0.00003 -0.00102 -0.01611 D22 -0.01988 0.00008 -0.00165 0.00381 0.00216 -0.01771 D23 3.12275 0.00002 -0.00083 0.00140 0.00057 3.12332 D24 -0.00176 0.00005 -0.00070 0.00203 0.00133 -0.00043 D25 -3.14025 -0.00001 0.00008 -0.00034 -0.00026 -3.14051 D26 3.11113 0.00011 -0.00328 0.00603 0.00274 3.11387 D27 -0.02735 0.00005 -0.00250 0.00366 0.00115 -0.02621 D28 -0.05416 -0.00029 0.00189 -0.01766 -0.01576 -0.06992 D29 3.07821 -0.00007 -0.00495 0.00266 -0.00230 3.07591 D30 3.11742 -0.00040 0.00455 -0.02190 -0.01733 3.10008 D31 -0.03339 -0.00017 -0.00229 -0.00158 -0.00388 -0.03727 D32 -0.01145 0.00001 -0.00072 0.00090 0.00018 -0.01127 D33 3.13989 -0.00004 -0.00007 -0.00127 -0.00134 3.13856 D34 3.12706 0.00006 -0.00150 0.00325 0.00175 3.12882 D35 -0.00478 0.00002 -0.00084 0.00108 0.00024 -0.00454 D36 0.00894 -0.00003 0.00096 -0.00149 -0.00053 0.00841 D37 -3.12995 -0.00001 0.00051 -0.00085 -0.00034 -3.13029 D38 3.14073 0.00002 0.00030 0.00069 0.00099 -3.14147 D39 0.00183 0.00003 -0.00015 0.00133 0.00118 0.00302 D40 0.00696 -0.00002 0.00025 -0.00092 -0.00067 0.00628 D41 -3.13568 0.00004 -0.00058 0.00151 0.00094 -3.13475 D42 -3.13732 -0.00003 0.00070 -0.00156 -0.00086 -3.13819 D43 0.00322 0.00002 -0.00013 0.00087 0.00074 0.00397 D44 -1.00214 -0.00016 -0.00073 -0.01769 -0.01843 -1.02057 D45 1.09681 -0.00016 -0.00037 -0.01805 -0.01843 1.07838 D46 -3.10088 -0.00010 -0.00036 -0.01709 -0.01745 -3.11834 D47 2.13061 0.00004 -0.00729 0.00176 -0.00552 2.12509 D48 -2.05362 0.00004 -0.00692 0.00140 -0.00552 -2.05914 D49 0.03188 0.00010 -0.00691 0.00236 -0.00455 0.02733 D50 -1.04851 0.00007 0.00372 0.01934 0.02306 -1.02545 D51 1.05684 0.00008 0.00367 0.01967 0.02334 1.08019 D52 3.13862 0.00006 0.00376 0.01933 0.02309 -3.12148 D53 3.08665 0.00008 0.00434 0.01847 0.02280 3.10945 D54 -1.09118 0.00010 0.00428 0.01880 0.02308 -1.06810 D55 0.99059 0.00008 0.00437 0.01846 0.02283 1.01343 D56 1.02583 0.00000 0.00410 0.01764 0.02174 1.04757 D57 3.13118 0.00002 0.00404 0.01798 0.02202 -3.12998 D58 -1.07023 -0.00000 0.00413 0.01764 0.02177 -1.04846 D59 1.00402 -0.00002 0.00739 0.01948 0.02687 1.03089 D60 3.10076 -0.00001 0.00726 0.01958 0.02684 3.12761 D61 -1.09432 -0.00002 0.00736 0.01946 0.02682 -1.06750 D62 -3.10332 0.00006 0.00663 0.02107 0.02771 -3.07561 D63 -1.00657 0.00006 0.00651 0.02117 0.02768 -0.97890 D64 1.08152 0.00006 0.00660 0.02105 0.02766 1.10918 D65 -1.03532 0.00014 0.00693 0.02237 0.02930 -1.00601 D66 1.06143 0.00014 0.00680 0.02247 0.02927 1.09070 D67 -3.13366 0.00014 0.00690 0.02235 0.02925 -3.10441 Item Value Threshold Converged? Maximum Force 0.002152 0.000450 NO RMS Force 0.000371 0.000300 NO Maximum Displacement 0.137388 0.001800 NO RMS Displacement 0.029193 0.001200 NO Predicted change in Energy=-5.780689D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023845 -0.040971 -0.012156 2 6 0 -0.036895 -0.012708 1.499868 3 6 0 1.122941 -0.015253 2.317608 4 6 0 0.970184 -0.001983 3.713197 5 6 0 -0.276189 0.014021 4.317428 6 6 0 -1.411897 0.030746 3.519021 7 6 0 -1.280312 0.021004 2.137160 8 1 0 -2.173287 0.040711 1.522594 9 1 0 -2.398372 0.054023 3.967850 10 1 0 -0.358230 0.021136 5.397629 11 1 0 1.847595 -0.002774 4.344923 12 6 0 2.512408 0.004463 1.755423 13 8 0 2.732813 -0.047903 0.558988 14 6 0 3.694283 0.087468 2.711470 15 1 0 3.645805 0.981260 3.337787 16 1 0 3.727401 -0.780395 3.375538 17 1 0 4.603587 0.113940 2.115049 18 6 0 0.204477 -1.436113 -0.644570 19 6 0 -0.939087 -2.410010 -0.341112 20 1 0 -1.080262 -2.554344 0.732310 21 1 0 -1.885632 -2.048947 -0.757929 22 1 0 -0.738453 -3.389530 -0.783347 23 6 0 0.409579 -1.287789 -2.155500 24 1 0 1.266254 -0.646557 -2.375514 25 1 0 0.587210 -2.259310 -2.624406 26 1 0 -0.473467 -0.847516 -2.631039 27 1 0 1.126862 -1.842294 -0.221419 28 1 0 -0.989347 0.337530 -0.365840 29 1 0 0.748614 0.629466 -0.386047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512344 0.000000 3 C 2.596840 1.419128 0.000000 4 C 3.855888 2.431697 1.403987 0.000000 5 C 4.337280 2.827830 2.440840 1.385206 0.000000 6 C 3.794870 2.443255 2.805514 2.390206 1.388368 7 C 2.490403 1.397628 2.410290 2.747572 2.400391 8 H 2.642391 2.137181 3.391209 3.831707 3.377987 9 H 4.635498 3.416425 3.889439 3.378632 2.151155 10 H 5.420465 3.911131 3.417853 2.145350 1.083335 11 H 4.742139 3.412586 2.152971 1.081170 2.124029 12 C 3.091760 2.562138 1.499020 2.492264 3.786851 13 O 2.815212 2.925367 2.384428 3.613586 4.814956 14 C 4.610760 3.924246 2.603359 2.903820 4.283590 15 H 5.072810 4.234170 2.898042 2.875177 4.156595 16 H 5.108333 4.275209 2.913396 2.884820 4.188913 17 H 5.095305 4.682795 3.488929 3.971037 5.354687 18 C 1.548709 2.585142 3.411293 4.651148 5.191855 19 C 2.560903 3.154396 4.129844 5.087370 5.293142 20 H 2.826179 2.852661 3.716754 4.427705 4.482868 21 H 2.838026 3.558334 4.758818 5.686538 5.710113 22 H 3.509736 4.136203 4.946358 5.883352 6.149451 23 C 2.517208 3.897035 4.704990 6.034002 6.638056 24 H 2.759811 4.137457 4.737561 6.129890 6.900071 25 H 3.481130 4.737759 5.454017 6.738502 7.355444 26 H 2.776909 4.236967 5.265956 6.561128 7.004453 27 H 2.147716 2.768492 3.128060 4.346551 5.100549 28 H 1.095696 2.123840 3.433236 4.538015 4.748290 29 H 1.089025 2.141515 2.804556 4.153508 4.853007 6 7 8 9 10 6 C 0.000000 7 C 1.388145 0.000000 8 H 2.136712 1.084198 0.000000 9 H 1.084031 2.145361 2.455630 0.000000 10 H 2.153944 3.388346 4.279102 2.491492 0.000000 11 H 3.362666 3.828653 4.912731 4.263056 2.444264 12 C 4.302457 3.811918 4.691616 5.386376 4.637510 13 O 5.093780 4.312835 5.000620 6.161151 5.742103 14 C 5.169954 5.008077 5.986985 6.220936 4.862376 15 H 5.149433 5.160448 6.167770 6.147261 4.604028 16 H 5.204894 5.220442 6.239050 6.210651 4.628573 17 H 6.177710 5.884674 6.803116 7.243196 5.950090 18 C 4.701046 3.473588 3.539968 5.501795 6.240864 19 C 4.591455 3.488280 3.317029 5.173792 6.259473 20 H 3.815551 2.940415 2.924648 4.360013 5.377697 21 H 4.779314 3.610076 3.106477 5.197920 6.671513 22 H 5.537344 4.522689 4.375233 6.098135 7.069771 23 C 6.103810 4.795373 4.686628 6.868803 7.704062 24 H 6.509745 5.224449 5.243856 7.359251 7.969098 25 H 6.854376 5.599998 5.487080 7.597568 8.393291 26 H 6.282932 4.913354 4.575041 6.932775 8.076345 27 H 4.893309 3.850879 4.180703 5.794245 6.103407 28 H 3.919797 2.539658 2.248555 4.565807 5.806547 29 H 4.502869 3.294441 3.539357 5.402877 5.919973 11 12 13 14 15 11 H 0.000000 12 C 2.673488 0.000000 13 O 3.888309 1.217693 0.000000 14 C 2.467096 1.522414 2.361340 0.000000 15 H 2.283901 2.177750 3.100719 1.092468 0.000000 16 H 2.253458 2.171862 3.075501 1.093284 1.763948 17 H 3.547034 2.124699 2.438712 1.087775 1.778955 18 C 5.445120 3.627916 3.125406 5.075731 5.791856 19 C 5.959807 4.705099 4.457867 6.084716 6.786475 20 H 5.304133 4.527862 4.566380 5.804526 6.451722 21 H 6.645517 5.465911 5.202738 6.909157 7.520228 22 H 6.667601 5.341595 5.001802 6.629661 7.437020 23 C 6.780460 4.624621 3.781954 6.030589 6.767418 24 H 6.776185 4.363642 3.334739 5.684323 6.399521 25 H 7.433173 5.292821 4.430342 6.605516 7.443389 26 H 7.400335 5.374232 4.593026 6.840083 7.479286 27 H 4.975417 3.039434 2.531394 4.349422 5.194755 28 H 5.509568 4.107674 3.854652 5.609702 5.967904 29 H 4.897914 2.843852 2.299775 4.308751 4.731217 16 17 18 19 20 16 H 0.000000 17 H 1.776617 0.000000 18 C 5.385372 5.419440 0.000000 19 C 6.184274 6.566908 1.532417 0.000000 20 H 5.766036 6.429452 2.190159 1.092244 0.000000 21 H 7.085260 7.419033 2.181049 1.095468 1.767727 22 H 6.636849 7.015155 2.173526 1.093291 1.763968 23 C 6.469758 6.147531 1.531984 2.523942 3.487583 24 H 6.256977 5.646353 2.178747 3.480243 4.336400 25 H 6.931617 6.650265 2.178046 2.750586 3.759661 26 H 7.330128 7.016141 2.179934 2.811042 3.820155 27 H 4.563829 4.623154 1.093084 2.145874 2.507591 28 H 6.123348 6.122558 2.156088 2.748111 3.094695 29 H 5.001041 4.624075 2.151636 3.476891 3.838250 21 22 23 24 25 21 H 0.000000 22 H 1.764604 0.000000 23 C 2.792948 2.760090 0.000000 24 H 3.810206 3.752033 1.092464 0.000000 25 H 3.105308 2.534616 1.093288 1.767490 0.000000 26 H 2.635562 3.153731 1.095331 1.769833 1.765855 27 H 3.066866 2.487791 2.136033 2.467659 2.497893 28 H 2.579211 3.758754 2.793123 3.177256 3.785529 29 H 3.775109 4.303667 2.630926 2.419538 3.658049 26 27 28 29 26 H 0.000000 27 H 3.058906 0.000000 28 H 2.607986 3.041518 0.000000 29 H 2.952109 2.505948 1.762426 0.000000 Stoichiometry C12H16O Framework group C1[X(C12H16O)] Deg. of freedom 81 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 1.302054 -0.228788 -0.865567 2 6 0 -0.104066 -0.625674 -0.475062 3 6 0 -1.116867 0.282724 -0.071364 4 6 0 -2.379704 -0.220193 0.280059 5 6 0 -2.668860 -1.574426 0.244885 6 6 0 -1.683629 -2.463408 -0.163278 7 6 0 -0.429908 -1.984127 -0.517427 8 1 0 0.330523 -2.685971 -0.840915 9 1 0 -1.888499 -3.526907 -0.209341 10 1 0 -3.653340 -1.929058 0.525331 11 1 0 -3.158371 0.463744 0.588014 12 6 0 -0.909183 1.766887 -0.036894 13 8 0 0.166213 2.281027 -0.285813 14 6 0 -2.081096 2.667847 0.327292 15 1 0 -2.923664 2.530831 -0.354466 16 1 0 -2.438153 2.462227 1.339962 17 1 0 -1.737693 3.698597 0.273607 18 6 0 2.263789 0.043934 0.317306 19 6 0 2.533072 -1.211655 1.153540 20 1 0 1.614228 -1.633364 1.566922 21 1 0 3.017847 -1.989011 0.552905 22 1 0 3.197743 -0.981771 1.990589 23 6 0 3.572488 0.639395 -0.211566 24 1 0 3.390991 1.571222 -0.752154 25 1 0 4.264497 0.854556 0.607036 26 1 0 4.073408 -0.055575 -0.894094 27 1 0 1.792277 0.792866 0.958875 28 1 0 1.727216 -1.039188 -1.468094 29 1 0 1.272746 0.663503 -1.489211 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0057530 0.6692871 0.4399904 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 784.0197680751 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 447 RedAO= T EigKep= 1.69D-06 NBF= 447 NBsUse= 445 1.00D-06 EigRej= 8.92D-07 NBFU= 445 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146497/Gau-2730849.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999996 -0.001665 -0.000814 0.002005 Ang= -0.31 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) = -542.309626698 A.U. after 11 cycles NFock= 11 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 0.000013632 0.000454723 -0.000024653 2 6 0.000150210 0.000050289 -0.000206835 3 6 -0.000294967 0.000386554 0.000125531 4 6 0.000401146 -0.000105195 0.000093171 5 6 -0.000081081 -0.000032447 0.000406544 6 6 -0.000291790 -0.000015748 0.000118230 7 6 -0.000406750 -0.000076549 -0.000238419 8 1 0.000123927 0.000020741 0.000058500 9 1 0.000124386 -0.000004140 -0.000039621 10 1 0.000000106 -0.000005729 -0.000141088 11 1 -0.000206260 0.000058371 -0.000124282 12 6 0.000497602 -0.001058117 -0.000259168 13 8 0.000152751 0.000137348 0.000210888 14 6 0.000007073 0.000218074 0.000037782 15 1 -0.000030224 -0.000057289 -0.000046240 16 1 -0.000000737 0.000234212 -0.000186385 17 1 -0.000044647 0.000030339 0.000044454 18 6 0.000068235 -0.000054501 -0.000050867 19 6 0.000009489 -0.000055343 0.000001788 20 1 0.000014316 -0.000006435 -0.000092725 21 1 0.000120353 -0.000004052 0.000016055 22 1 -0.000022912 0.000095075 0.000090128 23 6 0.000132086 -0.000043339 -0.000115836 24 1 -0.000133414 -0.000080265 0.000123026 25 1 -0.000054310 0.000087233 0.000000164 26 1 0.000071718 -0.000053804 0.000066805 27 1 -0.000110843 0.000032258 -0.000039300 28 1 0.000018915 -0.000014901 0.000136756 29 1 -0.000228010 -0.000137363 0.000035597 ------------------------------------------------------------------- Cartesian Forces: Max 0.001058117 RMS 0.000193377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000610550 RMS 0.000118865 Search for a local minimum. Step number 7 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -5.38D-05 DEPred=-5.78D-05 R= 9.30D-01 TightC=F SS= 1.41D+00 RLast= 1.43D-01 DXNew= 1.9123D+00 4.2936D-01 Trust test= 9.30D-01 RLast= 1.43D-01 DXMaxT set to 1.14D+00 ITU= 1 1 1 0 1 1 0 Eigenvalues --- 0.00198 0.00239 0.00255 0.00413 0.00895 Eigenvalues --- 0.01622 0.01793 0.02211 0.02681 0.02806 Eigenvalues --- 0.02815 0.02820 0.02875 0.02880 0.02892 Eigenvalues --- 0.03286 0.03506 0.04581 0.04790 0.04938 Eigenvalues --- 0.05298 0.05329 0.05431 0.05450 0.05486 Eigenvalues --- 0.06908 0.07352 0.09561 0.13363 0.15631 Eigenvalues --- 0.15785 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16011 0.16018 Eigenvalues --- 0.16054 0.16095 0.16731 0.17036 0.21777 Eigenvalues --- 0.22010 0.22568 0.22915 0.24836 0.24931 Eigenvalues --- 0.25757 0.28622 0.28636 0.29036 0.29441 Eigenvalues --- 0.30144 0.32022 0.32069 0.32100 0.32122 Eigenvalues --- 0.32140 0.32154 0.32161 0.32173 0.32187 Eigenvalues --- 0.32245 0.32670 0.32859 0.33259 0.33286 Eigenvalues --- 0.33606 0.34557 0.38766 0.45932 0.50315 Eigenvalues --- 0.53893 0.55223 0.56633 0.57289 0.61829 Eigenvalues --- 0.98111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 RFO step: Lambda=-3.11919209D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.25852 -0.22473 -0.03379 Iteration 1 RMS(Cart)= 0.01092099 RMS(Int)= 0.00005924 Iteration 2 RMS(Cart)= 0.00009911 RMS(Int)= 0.00000890 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85792 -0.00016 -0.00024 -0.00050 -0.00074 2.85717 R2 2.92664 0.00009 -0.00024 0.00078 0.00054 2.92718 R3 2.07057 -0.00007 0.00007 -0.00019 -0.00013 2.07044 R4 2.05796 -0.00026 0.00012 -0.00055 -0.00042 2.05753 R5 2.68176 0.00024 -0.00121 0.00015 -0.00106 2.68070 R6 2.64113 0.00026 -0.00033 0.00040 0.00006 2.64120 R7 2.65315 0.00014 -0.00088 0.00002 -0.00085 2.65230 R8 2.83274 0.00061 -0.00008 0.00255 0.00247 2.83521 R9 2.61766 0.00029 -0.00023 0.00036 0.00013 2.61779 R10 2.04311 -0.00024 0.00029 -0.00060 -0.00032 2.04280 R11 2.62364 0.00018 -0.00025 0.00015 -0.00010 2.62354 R12 2.04721 -0.00014 0.00008 -0.00025 -0.00017 2.04704 R13 2.62321 0.00017 -0.00036 0.00011 -0.00026 2.62296 R14 2.04852 -0.00013 0.00007 -0.00023 -0.00016 2.04836 R15 2.04884 -0.00014 0.00009 -0.00021 -0.00012 2.04871 R16 2.30111 -0.00018 -0.00021 -0.00055 -0.00076 2.30035 R17 2.87694 -0.00012 -0.00012 -0.00062 -0.00074 2.87621 R18 2.06447 -0.00007 0.00019 -0.00010 0.00009 2.06455 R19 2.06601 -0.00030 0.00012 -0.00072 -0.00059 2.06541 R20 2.05560 -0.00006 -0.00001 -0.00005 -0.00005 2.05554 R21 2.89585 -0.00010 -0.00004 -0.00041 -0.00045 2.89540 R22 2.89503 -0.00008 0.00000 -0.00022 -0.00022 2.89481 R23 2.06563 -0.00012 0.00025 -0.00027 -0.00003 2.06560 R24 2.06404 -0.00009 0.00004 -0.00013 -0.00009 2.06396 R25 2.07013 -0.00011 0.00006 -0.00017 -0.00012 2.07002 R26 2.06602 -0.00013 0.00004 -0.00023 -0.00018 2.06584 R27 2.06446 -0.00018 0.00010 -0.00039 -0.00029 2.06417 R28 2.06601 -0.00009 0.00004 -0.00009 -0.00005 2.06596 R29 2.06987 -0.00011 0.00004 -0.00018 -0.00014 2.06973 A1 2.01127 -0.00018 -0.00064 -0.00086 -0.00150 2.00977 A2 1.88459 -0.00005 0.00062 -0.00048 0.00015 1.88473 A3 1.91545 0.00011 0.00029 0.00066 0.00094 1.91639 A4 1.88524 0.00015 0.00054 0.00047 0.00102 1.88626 A5 1.88580 0.00000 -0.00056 0.00006 -0.00050 1.88530 A6 1.87710 -0.00003 -0.00023 0.00020 -0.00003 1.87708 A7 2.17611 0.00018 -0.00091 0.00058 -0.00033 2.17578 A8 2.05332 -0.00026 0.00091 -0.00073 0.00019 2.05350 A9 2.05376 0.00009 -0.00001 0.00015 0.00014 2.05390 A10 2.07583 -0.00011 0.00072 -0.00018 0.00054 2.07638 A11 2.14293 0.00023 -0.00118 0.00019 -0.00100 2.14194 A12 2.06408 -0.00011 0.00046 0.00002 0.00048 2.06456 A13 2.13128 0.00007 -0.00056 0.00014 -0.00042 2.13086 A14 2.08575 -0.00001 0.00045 0.00013 0.00058 2.08633 A15 2.06614 -0.00005 0.00012 -0.00027 -0.00016 2.06599 A16 2.07753 0.00000 0.00008 0.00000 0.00009 2.07762 A17 2.09804 0.00001 0.00003 0.00012 0.00015 2.09820 A18 2.10758 -0.00001 -0.00012 -0.00012 -0.00024 2.10735 A19 2.08845 -0.00002 0.00010 -0.00006 0.00004 2.08848 A20 2.10199 -0.00001 -0.00008 -0.00004 -0.00012 2.10186 A21 2.09275 0.00003 -0.00002 0.00011 0.00009 2.09284 A22 2.13936 -0.00003 -0.00034 -0.00003 -0.00037 2.13899 A23 2.06544 -0.00001 0.00032 -0.00010 0.00022 2.06566 A24 2.07839 0.00004 0.00001 0.00013 0.00015 2.07853 A25 2.13613 0.00025 -0.00050 0.00047 -0.00009 2.13603 A26 2.07691 -0.00005 -0.00080 0.00010 -0.00077 2.07614 A27 2.07014 -0.00019 0.00131 -0.00048 0.00076 2.07090 A28 1.95000 -0.00006 -0.00029 -0.00069 -0.00099 1.94901 A29 1.94086 0.00001 0.00039 -0.00000 0.00038 1.94125 A30 1.88174 0.00003 0.00037 0.00053 0.00089 1.88263 A31 1.87818 0.00001 -0.00002 0.00008 0.00006 1.87824 A32 1.90872 0.00000 -0.00028 -0.00001 -0.00029 1.90842 A33 1.90396 -0.00000 -0.00017 0.00011 -0.00006 1.90389 A34 1.96236 -0.00003 0.00010 -0.00011 -0.00001 1.96235 A35 1.91267 0.00004 -0.00015 0.00032 0.00017 1.91285 A36 1.87661 -0.00001 -0.00044 -0.00021 -0.00065 1.87597 A37 1.93558 0.00002 0.00017 0.00030 0.00047 1.93605 A38 1.89325 -0.00001 0.00027 -0.00023 0.00004 1.89329 A39 1.88053 -0.00002 0.00003 -0.00010 -0.00007 1.88046 A40 1.95525 0.00002 0.00013 -0.00003 0.00010 1.95534 A41 1.93905 -0.00007 0.00014 -0.00043 -0.00029 1.93876 A42 1.93087 0.00004 -0.00007 0.00028 0.00022 1.93109 A43 1.88158 0.00003 -0.00009 0.00017 0.00008 1.88167 A44 1.87848 -0.00003 -0.00004 -0.00015 -0.00019 1.87830 A45 1.87544 0.00002 -0.00008 0.00016 0.00008 1.87552 A46 1.93953 -0.00013 0.00016 -0.00078 -0.00062 1.93891 A47 1.93769 0.00008 0.00004 0.00056 0.00059 1.93828 A48 1.93817 -0.00003 -0.00001 -0.00027 -0.00028 1.93789 A49 1.88368 0.00004 -0.00012 0.00043 0.00032 1.88400 A50 1.88475 0.00006 -0.00006 0.00020 0.00013 1.88489 A51 1.87755 -0.00002 -0.00001 -0.00011 -0.00012 1.87743 D1 1.39592 -0.00007 0.00422 -0.00615 -0.00194 1.39398 D2 -1.74800 -0.00008 0.00468 -0.00671 -0.00203 -1.75003 D3 -2.77845 -0.00003 0.00496 -0.00646 -0.00151 -2.77995 D4 0.36082 -0.00004 0.00542 -0.00702 -0.00160 0.35922 D5 -0.73716 -0.00003 0.00519 -0.00613 -0.00094 -0.73810 D6 2.40210 -0.00004 0.00565 -0.00668 -0.00103 2.40107 D7 1.13193 -0.00004 0.00743 0.00117 0.00860 1.14053 D8 -2.99018 -0.00001 0.00761 0.00172 0.00933 -2.98086 D9 -0.95081 -0.00001 0.00733 0.00165 0.00898 -0.94184 D10 -0.97653 0.00003 0.00665 0.00199 0.00864 -0.96789 D11 1.18454 0.00006 0.00683 0.00254 0.00937 1.19391 D12 -3.05928 0.00006 0.00654 0.00248 0.00902 -3.05025 D13 -3.00234 -0.00002 0.00693 0.00148 0.00840 -2.99394 D14 -0.84127 0.00001 0.00711 0.00203 0.00913 -0.83214 D15 1.19810 0.00001 0.00682 0.00196 0.00878 1.20688 D16 -3.12941 -0.00009 0.00002 -0.00247 -0.00245 -3.13187 D17 0.04077 -0.00014 -0.00012 -0.00343 -0.00355 0.03722 D18 0.01451 -0.00008 -0.00044 -0.00192 -0.00236 0.01214 D19 -3.09849 -0.00013 -0.00058 -0.00288 -0.00346 -3.10196 D20 3.12604 0.00005 -0.00003 0.00126 0.00123 3.12727 D21 -0.01611 0.00002 -0.00036 0.00033 -0.00003 -0.01614 D22 -0.01771 0.00004 0.00040 0.00075 0.00114 -0.01657 D23 3.12332 0.00000 0.00006 -0.00018 -0.00012 3.12320 D24 -0.00043 0.00006 0.00028 0.00195 0.00222 0.00179 D25 -3.14051 0.00004 -0.00006 0.00124 0.00118 -3.13933 D26 3.11387 0.00012 0.00038 0.00286 0.00325 3.11712 D27 -0.02621 0.00009 0.00005 0.00215 0.00220 -0.02400 D28 -0.06992 -0.00004 -0.00389 0.00382 -0.00007 -0.06998 D29 3.07591 -0.00034 -0.00108 -0.01902 -0.02011 3.05580 D30 3.10008 -0.00009 -0.00403 0.00287 -0.00116 3.09892 D31 -0.03727 -0.00039 -0.00123 -0.01997 -0.02120 -0.05848 D32 -0.01127 -0.00001 -0.00003 -0.00069 -0.00072 -0.01199 D33 3.13856 -0.00002 -0.00035 -0.00076 -0.00111 3.13745 D34 3.12882 0.00002 0.00031 0.00001 0.00032 3.12913 D35 -0.00454 0.00001 -0.00002 -0.00005 -0.00008 -0.00461 D36 0.00841 -0.00003 -0.00004 -0.00054 -0.00058 0.00783 D37 -3.13029 -0.00000 -0.00004 0.00020 0.00017 -3.13012 D38 -3.14147 -0.00002 0.00029 -0.00047 -0.00019 3.14153 D39 0.00302 0.00001 0.00029 0.00027 0.00056 0.00358 D40 0.00628 0.00001 -0.00015 0.00050 0.00035 0.00663 D41 -3.13475 0.00005 0.00018 0.00144 0.00162 -3.13313 D42 -3.13819 -0.00001 -0.00015 -0.00024 -0.00040 -3.13859 D43 0.00397 0.00002 0.00018 0.00070 0.00087 0.00484 D44 -1.02057 0.00016 -0.00484 0.01491 0.01007 -1.01050 D45 1.07838 0.00015 -0.00480 0.01454 0.00974 1.08813 D46 -3.11834 0.00017 -0.00455 0.01500 0.01045 -3.10788 D47 2.12509 -0.00013 -0.00215 -0.00706 -0.00921 2.11588 D48 -2.05914 -0.00014 -0.00211 -0.00743 -0.00954 -2.06868 D49 0.02733 -0.00011 -0.00186 -0.00697 -0.00883 0.01850 D50 -1.02545 0.00003 0.00633 0.00236 0.00869 -1.01676 D51 1.08019 0.00003 0.00640 0.00226 0.00866 1.08885 D52 -3.12148 0.00003 0.00634 0.00237 0.00871 -3.11276 D53 3.10945 -0.00001 0.00632 0.00180 0.00812 3.11757 D54 -1.06810 -0.00001 0.00639 0.00170 0.00809 -1.06001 D55 1.01343 -0.00001 0.00633 0.00181 0.00815 1.02157 D56 1.04757 0.00000 0.00602 0.00188 0.00791 1.05547 D57 -3.12998 0.00000 0.00609 0.00179 0.00788 -3.12211 D58 -1.04846 0.00001 0.00604 0.00190 0.00793 -1.04053 D59 1.03089 -0.00001 0.00768 0.00045 0.00812 1.03902 D60 3.12761 0.00001 0.00766 0.00085 0.00851 3.13611 D61 -1.06750 0.00001 0.00766 0.00090 0.00856 -1.05894 D62 -3.07561 -0.00001 0.00782 0.00074 0.00856 -3.06705 D63 -0.97890 0.00001 0.00780 0.00115 0.00894 -0.96995 D64 1.10918 0.00002 0.00780 0.00120 0.00900 1.11818 D65 -1.00601 -0.00002 0.00826 0.00058 0.00884 -0.99717 D66 1.09070 0.00001 0.00824 0.00098 0.00922 1.09992 D67 -3.10441 0.00001 0.00824 0.00103 0.00927 -3.09513 Item Value Threshold Converged? Maximum Force 0.000611 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.042846 0.001800 NO RMS Displacement 0.010935 0.001200 NO Predicted change in Energy=-1.563936D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025973 -0.041884 -0.009372 2 6 0 -0.037845 -0.015882 1.502308 3 6 0 1.122389 -0.022312 2.318485 4 6 0 0.971984 -0.007808 3.713863 5 6 0 -0.273691 0.010492 4.319625 6 6 0 -1.410356 0.029197 3.522715 7 6 0 -1.280623 0.019813 2.140812 8 1 0 -2.174193 0.042605 1.527332 9 1 0 -2.396071 0.054441 3.972903 10 1 0 -0.354581 0.017477 5.399825 11 1 0 1.849916 -0.010427 4.344573 12 6 0 2.511973 -0.009365 1.752906 13 8 0 2.729485 -0.064402 0.556470 14 6 0 3.694269 0.096591 2.705535 15 1 0 3.637308 0.997751 3.320557 16 1 0 3.736965 -0.762189 3.380264 17 1 0 4.602776 0.124968 2.108038 18 6 0 0.201570 -1.437356 -0.642038 19 6 0 -0.947731 -2.407046 -0.348129 20 1 0 -1.102935 -2.545506 0.724083 21 1 0 -1.887901 -2.045897 -0.778900 22 1 0 -0.743867 -3.389300 -0.782514 23 6 0 0.419187 -1.288096 -2.151006 24 1 0 1.285137 -0.656867 -2.362726 25 1 0 0.587974 -2.260358 -2.621573 26 1 0 -0.454932 -0.835605 -2.631371 27 1 0 1.119160 -1.847208 -0.212094 28 1 0 -0.991345 0.337845 -0.361883 29 1 0 0.746690 0.627695 -0.383727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511950 0.000000 3 C 2.595772 1.418566 0.000000 4 C 3.854809 2.431212 1.403536 0.000000 5 C 4.336395 2.827294 2.440221 1.385276 0.000000 6 C 3.794365 2.442920 2.804928 2.390282 1.388316 7 C 2.490230 1.397662 2.409940 2.747634 2.400255 8 H 2.642621 2.137294 3.390809 3.831695 3.377845 9 H 4.635209 3.416140 3.888773 3.378575 2.150963 10 H 5.419494 3.910507 3.417262 2.145433 1.083247 11 H 4.740968 3.412058 2.152782 1.081003 2.123857 12 C 3.089959 2.562111 1.500330 2.493375 3.787923 13 O 2.813046 2.924907 2.385209 3.614020 4.815185 14 C 4.607612 3.922892 2.603557 2.904902 4.284554 15 H 5.058546 4.223770 2.893008 2.875724 4.155566 16 H 5.115484 4.281692 2.917328 2.885394 4.191038 17 H 5.092796 4.682105 3.489853 3.972273 5.355759 18 C 1.548995 2.583821 3.408072 4.648765 5.190399 19 C 2.560935 3.157479 4.133180 5.093272 5.299693 20 H 2.822398 2.852902 3.722995 4.436664 4.488730 21 H 2.841658 3.570376 4.769752 5.702426 5.729692 22 H 3.509745 4.135073 4.943249 5.881839 6.149103 23 C 2.517501 3.895396 4.698196 6.028383 6.635923 24 H 2.763239 4.135170 4.726825 6.119172 6.894137 25 H 3.481689 4.736636 5.449644 6.734923 7.353874 26 H 2.772884 4.234763 5.258371 6.556168 7.004647 27 H 2.147468 2.762534 3.119950 4.337994 5.091912 28 H 1.095628 2.123557 3.432485 4.537162 4.747495 29 H 1.088800 2.141685 2.804568 4.152693 4.852178 6 7 8 9 10 6 C 0.000000 7 C 1.388010 0.000000 8 H 2.136628 1.084132 0.000000 9 H 1.083947 2.145223 2.455644 0.000000 10 H 2.153681 3.388026 4.278763 2.491014 0.000000 11 H 3.362498 3.828544 4.912546 4.262716 2.444205 12 C 4.303297 3.812493 4.691879 5.387146 4.638735 13 O 5.093687 4.312563 5.000007 6.160962 5.742495 14 C 5.170059 5.007430 5.985809 6.220951 4.864014 15 H 5.143722 5.151136 6.156419 6.141420 4.606459 16 H 5.209751 5.227233 6.246826 6.215484 4.628958 17 H 6.178045 5.884430 6.802301 7.243380 5.951706 18 C 4.700452 3.473398 3.541285 5.501898 6.239387 19 C 4.597035 3.492176 3.319993 5.179568 6.266507 20 H 3.815226 2.935909 2.913953 4.357380 5.384374 21 H 4.799787 3.627763 3.124502 5.220086 6.692176 22 H 5.537628 4.522830 4.377121 6.099436 7.069581 23 C 6.105210 4.797884 4.693246 6.872434 7.701836 24 H 6.509591 5.227129 5.252501 7.361891 7.962449 25 H 6.854755 5.600996 5.490593 7.599338 8.391649 26 H 6.287566 4.918053 4.584967 6.940940 8.077000 27 H 4.885504 3.844593 4.176502 5.786823 6.094473 28 H 3.919303 2.539352 2.248428 4.565517 5.805633 29 H 4.502369 3.294361 3.539213 5.402388 5.919006 11 12 13 14 15 11 H 0.000000 12 C 2.674894 0.000000 13 O 3.889252 1.217292 0.000000 14 C 2.469724 1.522022 2.361188 0.000000 15 H 2.293426 2.176738 3.097175 1.092514 0.000000 16 H 2.248554 2.171554 3.078269 1.092970 1.763770 17 H 3.549459 2.124999 2.439763 1.087747 1.778787 18 C 5.442377 3.621171 3.116372 5.075252 5.782405 19 C 5.965908 4.704548 4.452886 6.094360 6.787818 20 H 5.315440 4.534099 4.568524 5.824087 6.462682 21 H 6.660660 5.469589 5.199018 6.920416 7.523116 22 H 6.665696 5.334117 4.991191 6.634377 7.434790 23 C 6.772885 4.610362 3.763685 6.019095 6.746807 24 H 6.762005 4.343134 3.310417 5.662056 6.369472 25 H 7.428451 5.282501 4.416814 6.601694 7.431193 26 H 7.393040 5.357900 4.571389 6.824033 7.452052 27 H 4.966990 3.029658 2.522347 4.349954 5.187918 28 H 5.508610 4.106838 3.853537 5.605554 5.951493 29 H 4.897053 2.843812 2.300966 4.302770 4.713208 16 17 18 19 20 16 H 0.000000 17 H 1.776298 0.000000 18 C 5.397573 5.419814 0.000000 19 C 6.209094 6.576623 1.532180 0.000000 20 H 5.801737 6.449954 2.189981 1.092198 0.000000 21 H 7.112361 7.428052 2.180583 1.095405 1.767693 22 H 6.656447 7.020823 2.173400 1.093194 1.763732 23 C 6.471413 6.135032 1.531868 2.524061 3.487703 24 H 6.245358 5.621897 2.178083 3.479573 4.335693 25 H 6.941377 6.646626 2.178348 2.747446 3.759508 26 H 7.329199 6.997508 2.179575 2.815222 3.821353 27 H 4.575502 4.626886 1.093070 2.145684 2.510329 28 H 6.129491 6.118824 2.157051 2.745272 3.083097 29 H 5.004114 4.618552 2.151352 3.475915 3.836347 21 22 23 24 25 21 H 0.000000 22 H 1.764528 0.000000 23 C 2.789193 2.764150 0.000000 24 H 3.808685 3.752348 1.092311 0.000000 25 H 3.093767 2.535833 1.093259 1.767547 0.000000 26 H 2.636258 3.165930 1.095255 1.769734 1.765692 27 H 3.066458 2.484812 2.135871 2.463671 2.501687 28 H 2.580687 3.758960 2.798972 3.189858 3.788285 29 H 3.774299 4.303143 2.626935 2.420013 3.657048 26 27 28 29 26 H 0.000000 27 H 3.058432 0.000000 28 H 2.610613 3.041566 0.000000 29 H 2.938886 2.508653 1.762173 0.000000 Stoichiometry C12H16O Framework group C1[X(C12H16O)] Deg. of freedom 81 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 1.299217 -0.233164 -0.866721 2 6 0 -0.106737 -0.626845 -0.473909 3 6 0 -1.115616 0.283601 -0.066994 4 6 0 -2.379897 -0.214957 0.283645 5 6 0 -2.673359 -1.568296 0.247002 6 6 0 -1.691254 -2.459956 -0.162674 7 6 0 -0.436487 -1.984350 -0.517542 8 1 0 0.321065 -2.687982 -0.843670 9 1 0 -1.899748 -3.522610 -0.209970 10 1 0 -3.658577 -1.920314 0.527810 11 1 0 -3.156145 0.470804 0.593059 12 6 0 -0.900517 1.767899 -0.027220 13 8 0 0.177096 2.277395 -0.274128 14 6 0 -2.075008 2.673739 0.314211 15 1 0 -2.907719 2.533172 -0.378912 16 1 0 -2.447109 2.476021 1.322692 17 1 0 -1.729470 3.703620 0.258159 18 6 0 2.261891 0.037552 0.316222 19 6 0 2.538128 -1.221103 1.145110 20 1 0 1.621067 -1.654135 1.550546 21 1 0 3.033227 -1.989564 0.541572 22 1 0 3.196014 -0.991205 1.987372 23 6 0 3.566622 0.642620 -0.211216 24 1 0 3.379847 1.580695 -0.738733 25 1 0 4.262677 0.848686 0.606256 26 1 0 4.065263 -0.042399 -0.905254 27 1 0 1.787398 0.780637 0.962351 28 1 0 1.721659 -1.044356 -1.469973 29 1 0 1.271883 0.659336 -1.489764 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0062976 0.6699687 0.4400060 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 784.1652561428 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 447 RedAO= T EigKep= 1.69D-06 NBF= 447 NBsUse= 445 1.00D-06 EigRej= 8.91D-07 NBFU= 445 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146497/Gau-2730849.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000222 -0.000214 0.000969 Ang= -0.12 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) = -542.309633210 A.U. after 10 cycles NFock= 10 Conv=0.66D-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 -0.000047820 0.000055882 -0.000120654 2 6 -0.000122862 0.000024436 -0.000273099 3 6 0.000547486 -0.000281217 -0.000247456 4 6 0.000214114 -0.000244509 0.000329423 5 6 -0.000030020 0.000007383 0.000396427 6 6 -0.000310917 -0.000006674 0.000168649 7 6 -0.000350524 0.000087688 -0.000267046 8 1 0.000091570 0.000002285 0.000024996 9 1 0.000067386 -0.000029486 -0.000019553 10 1 0.000018641 0.000019351 -0.000078340 11 1 -0.000068697 0.000019914 -0.000078592 12 6 -0.000211837 0.001566016 0.000225540 13 8 0.000300948 -0.000732110 -0.000123395 14 6 0.000126664 -0.000395772 0.000121446 15 1 -0.000147979 -0.000094579 -0.000093118 16 1 0.000126066 0.000099930 0.000017347 17 1 -0.000052295 -0.000022685 -0.000015662 18 6 0.000130258 -0.000016577 -0.000061803 19 6 -0.000079427 -0.000013564 0.000000208 20 1 0.000026850 -0.000023590 -0.000044539 21 1 0.000056624 0.000002914 0.000032200 22 1 -0.000017866 0.000054548 0.000034472 23 6 0.000065671 -0.000053308 -0.000092269 24 1 -0.000083995 -0.000020258 0.000078233 25 1 -0.000013516 0.000058879 0.000018628 26 1 0.000021786 -0.000054814 0.000018743 27 1 -0.000162958 0.000015996 -0.000083192 28 1 0.000005917 -0.000036856 0.000068095 29 1 -0.000099267 0.000010778 0.000064312 ------------------------------------------------------------------- Cartesian Forces: Max 0.001566016 RMS 0.000236342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000698480 RMS 0.000146004 Search for a local minimum. Step number 8 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -6.51D-06 DEPred=-1.56D-05 R= 4.16D-01 Trust test= 4.16D-01 RLast= 5.95D-02 DXMaxT set to 1.14D+00 ITU= 0 1 1 1 0 1 1 0 Eigenvalues --- 0.00181 0.00241 0.00255 0.00419 0.00838 Eigenvalues --- 0.01637 0.01788 0.02660 0.02794 0.02811 Eigenvalues --- 0.02819 0.02874 0.02880 0.02891 0.03160 Eigenvalues --- 0.03467 0.03617 0.04583 0.04770 0.04934 Eigenvalues --- 0.05288 0.05328 0.05428 0.05449 0.05486 Eigenvalues --- 0.06912 0.07337 0.09593 0.13343 0.15377 Eigenvalues --- 0.15808 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16010 0.16014 0.16024 Eigenvalues --- 0.16054 0.16349 0.16743 0.17070 0.22003 Eigenvalues --- 0.22184 0.22581 0.23050 0.24822 0.24956 Eigenvalues --- 0.25909 0.28621 0.28644 0.29161 0.29531 Eigenvalues --- 0.30209 0.32023 0.32079 0.32102 0.32123 Eigenvalues --- 0.32139 0.32154 0.32165 0.32175 0.32216 Eigenvalues --- 0.32270 0.32641 0.32849 0.33259 0.33286 Eigenvalues --- 0.33659 0.34274 0.39461 0.45419 0.50380 Eigenvalues --- 0.54114 0.56142 0.57073 0.58022 0.61363 Eigenvalues --- 0.98134 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 RFO step: Lambda=-1.95367046D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.77897 0.34781 -0.10726 -0.01951 Iteration 1 RMS(Cart)= 0.00463611 RMS(Int)= 0.00001021 Iteration 2 RMS(Cart)= 0.00001409 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85717 0.00008 0.00005 -0.00016 -0.00011 2.85706 R2 2.92718 0.00008 -0.00023 0.00056 0.00033 2.92750 R3 2.07044 -0.00004 0.00006 -0.00020 -0.00014 2.07030 R4 2.05753 -0.00009 0.00016 -0.00035 -0.00019 2.05734 R5 2.68070 0.00070 -0.00037 0.00063 0.00026 2.68096 R6 2.64120 0.00031 -0.00018 0.00050 0.00032 2.64151 R7 2.65230 0.00042 -0.00025 0.00041 0.00017 2.65246 R8 2.83521 0.00009 -0.00058 0.00148 0.00090 2.83611 R9 2.61779 0.00025 -0.00015 0.00043 0.00028 2.61807 R10 2.04280 -0.00010 0.00021 -0.00051 -0.00030 2.04250 R11 2.62354 0.00024 -0.00011 0.00030 0.00020 2.62373 R12 2.04704 -0.00008 0.00008 -0.00027 -0.00019 2.04685 R13 2.62296 0.00030 -0.00013 0.00034 0.00021 2.62317 R14 2.04836 -0.00007 0.00007 -0.00024 -0.00017 2.04820 R15 2.04871 -0.00009 0.00007 -0.00026 -0.00019 2.04852 R16 2.30035 0.00021 0.00006 -0.00020 -0.00014 2.30021 R17 2.87621 0.00003 0.00011 -0.00027 -0.00016 2.87604 R18 2.06455 -0.00012 0.00008 -0.00027 -0.00019 2.06436 R19 2.06541 -0.00006 0.00020 -0.00049 -0.00029 2.06512 R20 2.05554 -0.00004 0.00001 -0.00009 -0.00008 2.05546 R21 2.89540 0.00001 0.00008 -0.00021 -0.00013 2.89527 R22 2.89481 -0.00003 0.00005 -0.00017 -0.00011 2.89470 R23 2.06560 -0.00018 0.00013 -0.00044 -0.00031 2.06529 R24 2.06396 -0.00004 0.00004 -0.00014 -0.00010 2.06386 R25 2.07002 -0.00006 0.00006 -0.00019 -0.00013 2.06988 R26 2.06584 -0.00007 0.00006 -0.00023 -0.00017 2.06567 R27 2.06417 -0.00009 0.00011 -0.00036 -0.00024 2.06393 R28 2.06596 -0.00006 0.00003 -0.00016 -0.00012 2.06584 R29 2.06973 -0.00005 0.00006 -0.00018 -0.00012 2.06961 A1 2.00977 0.00013 0.00002 -0.00010 -0.00009 2.00968 A2 1.88473 -0.00008 0.00028 -0.00085 -0.00058 1.88416 A3 1.91639 -0.00006 -0.00006 0.00037 0.00031 1.91670 A4 1.88626 -0.00006 0.00003 -0.00018 -0.00015 1.88611 A5 1.88530 0.00006 -0.00016 0.00064 0.00049 1.88579 A6 1.87708 0.00001 -0.00011 0.00013 0.00002 1.87710 A7 2.17578 0.00045 -0.00038 0.00081 0.00043 2.17622 A8 2.05350 -0.00042 0.00041 -0.00090 -0.00048 2.05302 A9 2.05390 -0.00003 -0.00003 0.00008 0.00005 2.05395 A10 2.07638 -0.00019 0.00024 -0.00036 -0.00012 2.07626 A11 2.14194 0.00060 -0.00038 0.00075 0.00037 2.14230 A12 2.06456 -0.00041 0.00014 -0.00038 -0.00024 2.06432 A13 2.13086 0.00014 -0.00019 0.00030 0.00012 2.13098 A14 2.08633 -0.00009 0.00010 -0.00012 -0.00002 2.08631 A15 2.06599 -0.00005 0.00009 -0.00018 -0.00009 2.06589 A16 2.07762 -0.00000 0.00002 -0.00005 -0.00003 2.07759 A17 2.09820 -0.00001 -0.00002 0.00004 0.00002 2.09822 A18 2.10735 0.00001 -0.00001 0.00001 0.00000 2.10735 A19 2.08848 0.00001 0.00004 -0.00007 -0.00002 2.08846 A20 2.10186 -0.00002 -0.00001 -0.00003 -0.00004 2.10182 A21 2.09284 0.00001 -0.00003 0.00010 0.00007 2.09290 A22 2.13899 0.00007 -0.00008 0.00008 0.00000 2.13899 A23 2.06566 -0.00007 0.00011 -0.00022 -0.00011 2.06556 A24 2.07853 -0.00000 -0.00003 0.00013 0.00011 2.07864 A25 2.13603 0.00033 -0.00024 0.00051 0.00027 2.13631 A26 2.07614 -0.00011 -0.00021 0.00009 -0.00012 2.07602 A27 2.07090 -0.00022 0.00047 -0.00054 -0.00007 2.07084 A28 1.94901 -0.00025 0.00007 -0.00119 -0.00111 1.94790 A29 1.94125 0.00027 0.00011 0.00088 0.00099 1.94223 A30 1.88263 -0.00006 -0.00001 0.00005 0.00004 1.88267 A31 1.87824 -0.00002 -0.00002 -0.00002 -0.00004 1.87820 A32 1.90842 0.00012 -0.00008 0.00027 0.00019 1.90862 A33 1.90389 -0.00006 -0.00007 0.00002 -0.00005 1.90384 A34 1.96235 -0.00007 0.00005 -0.00034 -0.00029 1.96205 A35 1.91285 0.00005 -0.00011 0.00034 0.00023 1.91308 A36 1.87597 0.00003 -0.00007 0.00008 0.00001 1.87598 A37 1.93605 0.00001 -0.00002 0.00017 0.00014 1.93619 A38 1.89329 0.00001 0.00013 -0.00018 -0.00005 1.89324 A39 1.88046 -0.00003 0.00003 -0.00008 -0.00005 1.88041 A40 1.95534 0.00000 0.00004 -0.00004 0.00000 1.95534 A41 1.93876 -0.00002 0.00013 -0.00028 -0.00014 1.93861 A42 1.93109 0.00002 -0.00008 0.00020 0.00012 1.93121 A43 1.88167 0.00001 -0.00006 0.00013 0.00007 1.88173 A44 1.87830 -0.00002 0.00002 -0.00016 -0.00014 1.87816 A45 1.87552 0.00001 -0.00006 0.00015 0.00009 1.87562 A46 1.93891 -0.00009 0.00021 -0.00066 -0.00045 1.93846 A47 1.93828 0.00003 -0.00011 0.00037 0.00026 1.93854 A48 1.93789 0.00000 0.00006 -0.00013 -0.00008 1.93782 A49 1.88400 0.00004 -0.00013 0.00038 0.00025 1.88424 A50 1.88489 0.00004 -0.00006 0.00019 0.00013 1.88501 A51 1.87743 -0.00002 0.00002 -0.00011 -0.00009 1.87734 D1 1.39398 0.00010 0.00271 0.00204 0.00475 1.39874 D2 -1.75003 0.00006 0.00296 0.00083 0.00379 -1.74624 D3 -2.77995 0.00004 0.00297 0.00111 0.00408 -2.77588 D4 0.35922 0.00000 0.00321 -0.00010 0.00311 0.36233 D5 -0.73810 -0.00003 0.00295 0.00098 0.00394 -0.73416 D6 2.40107 -0.00006 0.00320 -0.00023 0.00297 2.40405 D7 1.14053 -0.00005 0.00176 -0.00059 0.00117 1.14170 D8 -2.98086 -0.00004 0.00168 -0.00036 0.00132 -2.97954 D9 -0.94184 -0.00003 0.00162 -0.00022 0.00140 -0.94044 D10 -0.96789 0.00002 0.00137 0.00071 0.00208 -0.96581 D11 1.19391 0.00002 0.00129 0.00094 0.00223 1.19614 D12 -3.05025 0.00003 0.00123 0.00108 0.00231 -3.04795 D13 -2.99394 0.00000 0.00156 0.00032 0.00188 -2.99205 D14 -0.83214 0.00001 0.00149 0.00055 0.00204 -0.83011 D15 1.20688 0.00002 0.00143 0.00069 0.00211 1.20899 D16 -3.13187 -0.00001 0.00057 -0.00135 -0.00078 -3.13265 D17 0.03722 -0.00001 0.00077 -0.00191 -0.00114 0.03607 D18 0.01214 0.00003 0.00032 -0.00013 0.00019 0.01233 D19 -3.10196 0.00003 0.00052 -0.00070 -0.00018 -3.10214 D20 3.12727 0.00000 -0.00030 0.00067 0.00036 3.12764 D21 -0.01614 0.00002 -0.00018 0.00057 0.00039 -0.01575 D22 -0.01657 -0.00003 -0.00007 -0.00046 -0.00053 -0.01710 D23 3.12320 -0.00002 0.00005 -0.00056 -0.00051 3.12270 D24 0.00179 -0.00002 -0.00036 0.00050 0.00014 0.00193 D25 -3.13933 -0.00000 -0.00029 0.00064 0.00035 -3.13898 D26 3.11712 -0.00000 -0.00056 0.00106 0.00050 3.11761 D27 -0.02400 0.00002 -0.00048 0.00119 0.00071 -0.02330 D28 -0.06998 -0.00039 -0.00187 -0.00921 -0.01108 -0.08107 D29 3.05580 0.00003 0.00387 -0.00555 -0.00168 3.05413 D30 3.09892 -0.00040 -0.00168 -0.00976 -0.01145 3.08748 D31 -0.05848 0.00002 0.00406 -0.00611 -0.00204 -0.06052 D32 -0.01199 0.00001 0.00014 -0.00028 -0.00014 -0.01213 D33 3.13745 0.00002 0.00007 -0.00007 0.00000 3.13745 D34 3.12913 -0.00001 0.00007 -0.00041 -0.00035 3.12879 D35 -0.00461 -0.00001 -0.00000 -0.00021 -0.00021 -0.00482 D36 0.00783 -0.00001 0.00012 -0.00031 -0.00019 0.00763 D37 -3.13012 -0.00001 -0.00005 0.00007 0.00002 -3.13010 D38 3.14153 -0.00001 0.00018 -0.00052 -0.00033 3.14120 D39 0.00358 -0.00001 0.00002 -0.00013 -0.00012 0.00346 D40 0.00663 0.00002 -0.00015 0.00069 0.00054 0.00717 D41 -3.13313 0.00001 -0.00027 0.00079 0.00051 -3.13261 D42 -3.13859 0.00002 0.00002 0.00031 0.00032 -3.13826 D43 0.00484 0.00000 -0.00011 0.00041 0.00030 0.00514 D44 -1.01050 -0.00020 -0.00461 0.00201 -0.00259 -1.01309 D45 1.08813 -0.00021 -0.00451 0.00178 -0.00273 1.08540 D46 -3.10788 -0.00016 -0.00454 0.00236 -0.00219 -3.11007 D47 2.11588 0.00021 0.00092 0.00554 0.00646 2.12234 D48 -2.06868 0.00020 0.00102 0.00531 0.00632 -2.06235 D49 0.01850 0.00025 0.00098 0.00589 0.00687 0.02537 D50 -1.01676 -0.00000 0.00122 -0.00051 0.00071 -1.01605 D51 1.08885 -0.00000 0.00125 -0.00056 0.00069 1.08954 D52 -3.11276 0.00001 0.00122 -0.00042 0.00080 -3.11197 D53 3.11757 -0.00003 0.00134 -0.00083 0.00051 3.11808 D54 -1.06001 -0.00003 0.00138 -0.00089 0.00049 -1.05951 D55 1.02157 -0.00002 0.00134 -0.00075 0.00060 1.02217 D56 1.05547 -0.00001 0.00124 -0.00073 0.00051 1.05598 D57 -3.12211 -0.00001 0.00128 -0.00078 0.00050 -3.12161 D58 -1.04053 0.00000 0.00124 -0.00064 0.00060 -1.03993 D59 1.03902 0.00001 0.00203 -0.00211 -0.00008 1.03894 D60 3.13611 0.00002 0.00194 -0.00183 0.00011 3.13622 D61 -1.05894 0.00002 0.00193 -0.00181 0.00011 -1.05883 D62 -3.06705 -0.00003 0.00200 -0.00218 -0.00018 -3.06723 D63 -0.96995 -0.00002 0.00190 -0.00190 0.00000 -0.96995 D64 1.11818 -0.00003 0.00189 -0.00189 0.00001 1.11819 D65 -0.99717 -0.00004 0.00216 -0.00235 -0.00019 -0.99737 D66 1.09992 -0.00003 0.00206 -0.00207 -0.00000 1.09991 D67 -3.09513 -0.00003 0.00205 -0.00205 -0.00000 -3.09513 Item Value Threshold Converged? Maximum Force 0.000698 0.000450 NO RMS Force 0.000146 0.000300 YES Maximum Displacement 0.018432 0.001800 NO RMS Displacement 0.004637 0.001200 NO Predicted change in Energy=-9.627976D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024293 -0.042702 -0.009293 2 6 0 -0.035973 -0.017610 1.502344 3 6 0 1.124160 -0.022215 2.318912 4 6 0 0.973181 -0.007860 3.714317 5 6 0 -0.272822 0.008403 4.319807 6 6 0 -1.409361 0.025322 3.522498 7 6 0 -1.279152 0.016451 2.140524 8 1 0 -2.172398 0.038317 1.526718 9 1 0 -2.395149 0.048975 3.972400 10 1 0 -0.354033 0.015332 5.399884 11 1 0 1.850759 -0.008767 4.345255 12 6 0 2.514526 -0.007633 1.754033 13 8 0 2.733570 -0.074156 0.558533 14 6 0 3.695808 0.102442 2.707314 15 1 0 3.636926 1.006206 3.318140 16 1 0 3.738941 -0.753073 3.385902 17 1 0 4.604839 0.129207 2.110618 18 6 0 0.199352 -1.438617 -0.642794 19 6 0 -0.953550 -2.404402 -0.350485 20 1 0 -1.110656 -2.542375 0.721458 21 1 0 -1.891787 -2.039964 -0.782522 22 1 0 -0.752498 -3.387310 -0.784478 23 6 0 0.419189 -1.289343 -2.151378 24 1 0 1.287421 -0.660871 -2.361287 25 1 0 0.585158 -2.261758 -2.622480 26 1 0 -0.452800 -0.833600 -2.632394 27 1 0 1.114908 -1.851809 -0.212135 28 1 0 -0.989018 0.339329 -0.360861 29 1 0 0.749492 0.625449 -0.383586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511890 0.000000 3 C 2.596132 1.418701 0.000000 4 C 3.855054 2.431320 1.403623 0.000000 5 C 4.336529 2.827521 2.440507 1.385426 0.000000 6 C 3.794284 2.443166 2.805282 2.390481 1.388420 7 C 2.489956 1.397829 2.410233 2.747803 2.400425 8 H 2.642016 2.137296 3.390948 3.831761 3.377963 9 H 4.635002 3.416332 3.889039 3.378681 2.150956 10 H 5.419529 3.910635 3.417433 2.145499 1.083148 11 H 4.741209 3.412035 2.152718 1.080845 2.123802 12 C 3.091303 2.562907 1.500806 2.493684 3.788503 13 O 2.815889 2.926491 2.385756 3.614186 4.815847 14 C 4.608706 3.923335 2.603799 2.904982 4.284740 15 H 5.057326 4.223211 2.893113 2.877642 4.157532 16 H 5.117998 4.282367 2.917139 2.883162 4.188826 17 H 5.094355 4.682809 3.490193 3.972352 5.355995 18 C 1.549167 2.583845 3.410743 4.650838 5.190782 19 C 2.560773 3.157799 4.137315 5.096894 5.300627 20 H 2.821798 2.852921 3.727930 4.441097 4.489604 21 H 2.841561 3.571354 4.773483 5.706054 5.731546 22 H 3.509643 4.134953 4.947397 5.885390 6.149364 23 C 2.517800 3.895402 4.699584 6.029551 6.636208 24 H 2.763078 4.134344 4.726394 6.118671 6.893424 25 H 3.482009 4.736683 5.451919 6.736885 7.354257 26 H 2.773048 4.235049 5.259332 6.557134 7.005316 27 H 2.147509 2.761929 3.123091 4.340192 5.091629 28 H 1.095555 2.123024 3.431824 4.536280 4.746693 29 H 1.088699 2.141778 2.804165 4.152581 4.852605 6 7 8 9 10 6 C 0.000000 7 C 1.388123 0.000000 8 H 2.136711 1.084032 0.000000 9 H 1.083859 2.145292 2.455829 0.000000 10 H 2.153694 3.388108 4.278832 2.490983 0.000000 11 H 3.362510 3.828553 4.912450 4.262639 2.444162 12 C 4.304119 3.813390 4.692659 5.387882 4.639115 13 O 5.094984 4.314260 5.001856 6.162257 5.742819 14 C 5.170418 5.007881 5.986131 6.221178 4.864024 15 H 5.144795 5.151138 6.155831 6.142498 4.609039 16 H 5.208605 5.227273 6.247142 6.214042 4.625905 17 H 6.178576 5.885148 6.802952 7.243791 5.951693 18 C 4.699014 3.471319 3.537416 5.499489 6.239724 19 C 4.594706 3.488792 3.313059 5.175384 6.267478 20 H 3.811576 2.930824 2.904429 4.351280 5.385351 21 H 4.799098 3.626067 3.119388 5.217885 6.694108 22 H 5.534218 4.518693 4.369515 6.093787 7.069871 23 C 6.104490 4.796861 4.691203 6.871117 7.702052 24 H 6.508642 5.226123 5.251266 7.360761 7.961620 25 H 6.853436 5.599293 5.487285 7.596983 8.391992 26 H 6.287722 4.917945 4.584263 6.940819 8.077619 27 H 4.882934 3.841474 4.171639 5.783063 6.094158 28 H 3.918643 2.538769 2.248099 4.564938 5.804684 29 H 4.503143 3.295058 3.539976 5.403305 5.919336 11 12 13 14 15 11 H 0.000000 12 C 2.674887 0.000000 13 O 3.888816 1.217220 0.000000 14 C 2.469702 1.521935 2.361005 0.000000 15 H 2.296852 2.175794 3.098171 1.092413 0.000000 16 H 2.244901 2.172065 3.076639 1.092816 1.763536 17 H 3.549310 2.124921 2.439666 1.087704 1.778790 18 C 5.445388 3.626642 3.118847 5.081662 5.786456 19 C 5.971029 4.711800 4.455471 6.103354 6.794375 20 H 5.321752 4.542364 4.571293 5.834447 6.471068 21 H 6.665321 5.475407 5.201611 6.927487 7.527367 22 H 6.671256 5.342257 4.993330 6.645179 7.443219 23 C 6.774622 4.613616 3.765191 6.023303 6.748259 24 H 6.761678 4.343774 3.310730 5.663364 6.368298 25 H 7.431490 5.287477 4.418159 6.608501 7.435311 26 H 7.394208 5.359850 4.572934 6.826390 7.451147 27 H 4.970723 3.037389 2.524688 4.359280 5.195351 28 H 5.507543 4.107065 3.856672 5.605123 5.948036 29 H 4.896627 2.843512 2.305126 4.302090 4.710099 16 17 18 19 20 16 H 0.000000 17 H 1.776104 0.000000 18 C 5.406390 5.426571 0.000000 19 C 6.221491 6.585735 1.532113 0.000000 20 H 5.815449 6.460186 2.189883 1.092145 0.000000 21 H 7.122987 7.435168 2.180368 1.095336 1.767637 22 H 6.671154 7.031966 2.173361 1.093105 1.763530 23 C 6.478410 6.139753 1.531808 2.524081 3.487649 24 H 6.248890 5.623826 2.177613 3.479249 4.335221 25 H 6.951484 6.654079 2.178431 2.747713 3.759847 26 H 7.334648 7.000205 2.179416 2.815187 3.821127 27 H 4.586789 4.636726 1.092904 2.145465 2.510301 28 H 6.130674 6.119118 2.157035 2.743980 3.080653 29 H 5.004615 4.618552 2.151793 3.475838 3.836194 21 22 23 24 25 21 H 0.000000 22 H 1.764461 0.000000 23 C 2.788871 2.764548 0.000000 24 H 3.808117 3.752474 1.092184 0.000000 25 H 3.093524 2.536620 1.093194 1.767550 0.000000 26 H 2.635910 3.166393 1.095191 1.769662 1.765528 27 H 3.066098 2.484461 2.135663 2.463117 2.501690 28 H 2.579501 3.758088 2.800280 3.191282 3.789275 29 H 3.773583 4.303362 2.626902 2.419770 3.657269 26 27 28 29 26 H 0.000000 27 H 3.058122 0.000000 28 H 2.612117 3.041334 0.000000 29 H 2.937935 2.509927 1.762044 0.000000 Stoichiometry C12H16O Framework group C1[X(C12H16O)] Deg. of freedom 81 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 1.299629 -0.228214 -0.866803 2 6 0 -0.105025 -0.625654 -0.473358 3 6 0 -1.117172 0.281870 -0.067560 4 6 0 -2.380008 -0.220752 0.282832 5 6 0 -2.669001 -1.575232 0.247200 6 6 0 -1.683688 -2.464011 -0.161383 7 6 0 -0.430355 -1.984417 -0.516391 8 1 0 0.329541 -2.685563 -0.842086 9 1 0 -1.888650 -3.527298 -0.207886 10 1 0 -3.653101 -1.930258 0.527761 11 1 0 -3.158696 0.462541 0.591025 12 6 0 -0.907256 1.767401 -0.028152 13 8 0 0.171336 2.280180 -0.263358 14 6 0 -2.085741 2.669161 0.309916 15 1 0 -2.914561 2.526265 -0.387224 16 1 0 -2.462004 2.469568 1.316313 17 1 0 -1.743247 3.700143 0.256304 18 6 0 2.263356 0.040737 0.315912 19 6 0 2.543944 -1.220435 1.139371 20 1 0 1.628529 -1.657813 1.543719 21 1 0 3.040783 -1.984806 0.532208 22 1 0 3.201682 -0.992182 1.982081 23 6 0 3.565661 0.651546 -0.210727 24 1 0 3.375113 1.590960 -0.734233 25 1 0 4.262336 0.856353 0.606446 26 1 0 4.065224 -0.029292 -0.908107 27 1 0 1.787735 0.779802 0.965532 28 1 0 1.722464 -1.037388 -1.472351 29 1 0 1.270110 0.665531 -1.487781 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0060874 0.6697902 0.4396006 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 784.0563450827 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 447 RedAO= T EigKep= 1.69D-06 NBF= 447 NBsUse= 445 1.00D-06 EigRej= 8.92D-07 NBFU= 445 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146497/Gau-2730849.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 -0.000404 -0.000032 -0.001279 Ang= -0.15 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) = -542.309645866 A.U. after 10 cycles NFock= 10 Conv=0.38D-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 -0.000029024 -0.000046668 -0.000106812 2 6 -0.000132406 0.000088581 -0.000127101 3 6 0.000585601 0.000047665 -0.000306517 4 6 0.000044134 -0.000163362 0.000255444 5 6 0.000004491 -0.000032516 0.000194623 6 6 -0.000170490 0.000001391 0.000096367 7 6 -0.000174909 0.000040394 -0.000139854 8 1 0.000035024 0.000001515 0.000003326 9 1 0.000012198 -0.000017741 -0.000001837 10 1 0.000017940 0.000009826 -0.000015329 11 1 0.000015965 0.000025017 -0.000017684 12 6 -0.000351153 0.000232294 0.000378833 13 8 0.000131813 -0.000293938 -0.000247644 14 6 0.000080030 0.000119556 0.000065191 15 1 -0.000044315 -0.000036050 0.000027275 16 1 0.000039500 0.000006857 -0.000012411 17 1 -0.000029298 -0.000014096 -0.000030500 18 6 0.000088288 0.000027928 -0.000023166 19 6 -0.000069918 -0.000001820 0.000007208 20 1 0.000021449 -0.000028257 -0.000016284 21 1 0.000009854 0.000004009 0.000017013 22 1 -0.000005114 0.000010845 -0.000002367 23 6 0.000008394 -0.000017057 -0.000037805 24 1 -0.000021301 0.000012708 0.000021903 25 1 0.000006971 0.000020496 0.000022939 26 1 -0.000006736 -0.000027140 -0.000008412 27 1 -0.000059502 -0.000000276 -0.000025289 28 1 -0.000003713 0.000001703 -0.000002882 29 1 -0.000003772 0.000028136 0.000031774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000585601 RMS 0.000120684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000402513 RMS 0.000076510 Search for a local minimum. Step number 9 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -1.27D-05 DEPred=-9.63D-06 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 2.33D-02 DXNew= 1.9123D+00 6.9884D-02 Trust test= 1.31D+00 RLast= 2.33D-02 DXMaxT set to 1.14D+00 ITU= 1 0 1 1 1 0 1 1 0 Eigenvalues --- 0.00187 0.00246 0.00256 0.00399 0.00588 Eigenvalues --- 0.01311 0.01785 0.02672 0.02794 0.02799 Eigenvalues --- 0.02818 0.02874 0.02878 0.02891 0.03125 Eigenvalues --- 0.03459 0.03795 0.04588 0.04701 0.04937 Eigenvalues --- 0.05287 0.05326 0.05439 0.05449 0.05486 Eigenvalues --- 0.06913 0.07477 0.09563 0.13370 0.15739 Eigenvalues --- 0.15932 0.15993 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16009 0.16015 0.16021 Eigenvalues --- 0.16137 0.16598 0.16785 0.17094 0.21999 Eigenvalues --- 0.22292 0.22584 0.22953 0.24872 0.24963 Eigenvalues --- 0.25947 0.28619 0.28668 0.29367 0.29637 Eigenvalues --- 0.30314 0.32030 0.32082 0.32108 0.32122 Eigenvalues --- 0.32140 0.32155 0.32167 0.32175 0.32223 Eigenvalues --- 0.32307 0.32735 0.32878 0.33259 0.33288 Eigenvalues --- 0.33643 0.34964 0.41642 0.46385 0.50492 Eigenvalues --- 0.54169 0.55402 0.56307 0.57261 0.63020 Eigenvalues --- 0.98521 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 RFO step: Lambda=-2.02397980D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.40579 -0.82723 0.25988 -0.02685 Iteration 1 RMS(Cart)= 0.02019610 RMS(Int)= 0.00015992 Iteration 2 RMS(Cart)= 0.00026053 RMS(Int)= 0.00000484 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000484 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85706 0.00012 -0.00041 0.00070 0.00030 2.85736 R2 2.92750 0.00002 0.00129 -0.00052 0.00076 2.92827 R3 2.07030 0.00000 -0.00039 0.00038 -0.00000 2.07030 R4 2.05734 0.00000 -0.00061 0.00059 -0.00002 2.05732 R5 2.68096 0.00040 0.00076 -0.00071 0.00005 2.68101 R6 2.64151 0.00018 0.00090 -0.00018 0.00072 2.64224 R7 2.65246 0.00031 0.00050 -0.00038 0.00012 2.65259 R8 2.83611 -0.00023 0.00352 -0.00185 0.00166 2.83777 R9 2.61807 0.00013 0.00079 -0.00026 0.00053 2.61860 R10 2.04250 0.00000 -0.00101 0.00099 -0.00002 2.04248 R11 2.62373 0.00017 0.00046 0.00000 0.00046 2.62420 R12 2.04685 -0.00002 -0.00046 0.00037 -0.00010 2.04676 R13 2.62317 0.00021 0.00050 -0.00009 0.00041 2.62358 R14 2.04820 -0.00001 -0.00042 0.00035 -0.00007 2.04813 R15 2.04852 -0.00003 -0.00045 0.00027 -0.00018 2.04835 R16 2.30021 0.00028 -0.00061 0.00041 -0.00019 2.30002 R17 2.87604 0.00007 -0.00063 0.00056 -0.00007 2.87597 R18 2.06436 -0.00001 -0.00043 0.00059 0.00016 2.06452 R19 2.06512 -0.00001 -0.00097 0.00062 -0.00035 2.06477 R20 2.05546 -0.00001 -0.00012 0.00013 0.00001 2.05547 R21 2.89527 0.00005 -0.00050 0.00051 0.00001 2.89528 R22 2.89470 -0.00000 -0.00034 0.00016 -0.00017 2.89452 R23 2.06529 -0.00006 -0.00082 0.00057 -0.00025 2.06504 R24 2.06386 -0.00001 -0.00022 0.00017 -0.00005 2.06381 R25 2.06988 -0.00001 -0.00031 0.00026 -0.00006 2.06983 R26 2.06567 -0.00001 -0.00042 0.00032 -0.00010 2.06557 R27 2.06393 -0.00002 -0.00067 0.00047 -0.00020 2.06373 R28 2.06584 -0.00003 -0.00024 0.00012 -0.00012 2.06572 R29 2.06961 -0.00000 -0.00030 0.00030 0.00000 2.06961 A1 2.00968 0.00011 -0.00051 0.00022 -0.00029 2.00939 A2 1.88416 -0.00003 -0.00155 0.00174 0.00019 1.88434 A3 1.91670 -0.00006 0.00101 -0.00072 0.00030 1.91700 A4 1.88611 -0.00005 -0.00039 0.00064 0.00025 1.88635 A5 1.88579 0.00001 0.00134 -0.00105 0.00029 1.88608 A6 1.87710 0.00001 0.00010 -0.00089 -0.00078 1.87631 A7 2.17622 0.00014 0.00135 -0.00121 0.00013 2.17635 A8 2.05302 -0.00013 -0.00153 0.00140 -0.00014 2.05288 A9 2.05395 -0.00002 0.00018 -0.00019 -0.00001 2.05394 A10 2.07626 -0.00009 -0.00051 0.00083 0.00032 2.07658 A11 2.14230 0.00024 0.00079 -0.00089 -0.00009 2.14221 A12 2.06432 -0.00015 -0.00027 0.00009 -0.00017 2.06414 A13 2.13098 0.00006 0.00043 -0.00064 -0.00021 2.13077 A14 2.08631 -0.00005 0.00005 0.00028 0.00033 2.08665 A15 2.06589 -0.00000 -0.00049 0.00036 -0.00012 2.06577 A16 2.07759 0.00000 -0.00006 0.00009 0.00003 2.07762 A17 2.09822 -0.00002 0.00014 -0.00018 -0.00004 2.09818 A18 2.10735 0.00002 -0.00008 0.00008 0.00000 2.10735 A19 2.08846 0.00001 -0.00013 0.00020 0.00007 2.08853 A20 2.10182 -0.00001 -0.00009 -0.00013 -0.00022 2.10159 A21 2.09290 -0.00000 0.00021 -0.00007 0.00015 2.09305 A22 2.13899 0.00003 0.00007 -0.00030 -0.00023 2.13876 A23 2.06556 -0.00003 -0.00031 0.00032 0.00001 2.06557 A24 2.07864 0.00000 0.00025 -0.00002 0.00022 2.07886 A25 2.13631 0.00009 0.00069 -0.00074 -0.00008 2.13623 A26 2.07602 -0.00002 0.00026 -0.00108 -0.00085 2.07517 A27 2.07084 -0.00007 -0.00084 0.00182 0.00094 2.07178 A28 1.94790 -0.00002 -0.00259 0.00089 -0.00170 1.94621 A29 1.94223 0.00005 0.00188 -0.00016 0.00172 1.94396 A30 1.88267 -0.00006 0.00042 -0.00028 0.00014 1.88281 A31 1.87820 -0.00002 0.00003 -0.00005 -0.00002 1.87817 A32 1.90862 0.00005 0.00036 0.00022 0.00058 1.90919 A33 1.90384 -0.00001 -0.00008 -0.00064 -0.00072 1.90312 A34 1.96205 -0.00001 -0.00075 0.00049 -0.00026 1.96179 A35 1.91308 0.00001 0.00068 -0.00052 0.00016 1.91324 A36 1.87598 0.00001 0.00010 -0.00029 -0.00019 1.87579 A37 1.93619 -0.00001 0.00039 -0.00018 0.00021 1.93640 A38 1.89324 0.00000 -0.00028 0.00037 0.00008 1.89332 A39 1.88041 -0.00000 -0.00013 0.00013 -0.00001 1.88040 A40 1.95534 0.00001 -0.00008 0.00026 0.00018 1.95553 A41 1.93861 -0.00000 -0.00056 0.00049 -0.00007 1.93854 A42 1.93121 -0.00000 0.00044 -0.00036 0.00008 1.93129 A43 1.88173 0.00000 0.00026 0.00001 0.00027 1.88201 A44 1.87816 -0.00001 -0.00034 -0.00025 -0.00059 1.87757 A45 1.87562 0.00000 0.00031 -0.00019 0.00012 1.87574 A46 1.93846 -0.00002 -0.00140 0.00052 -0.00088 1.93758 A47 1.93854 -0.00002 0.00085 -0.00063 0.00022 1.93876 A48 1.93782 0.00002 -0.00030 0.00035 0.00005 1.93787 A49 1.88424 0.00002 0.00077 -0.00027 0.00049 1.88474 A50 1.88501 0.00001 0.00039 -0.00003 0.00036 1.88538 A51 1.87734 -0.00000 -0.00025 0.00004 -0.00021 1.87713 D1 1.39874 0.00004 0.00872 0.00477 0.01349 1.41222 D2 -1.74624 0.00002 0.00635 0.00405 0.01040 -1.73585 D3 -2.77588 0.00003 0.00673 0.00702 0.01375 -2.76213 D4 0.36233 0.00001 0.00436 0.00629 0.01066 0.37299 D5 -0.73416 -0.00001 0.00653 0.00655 0.01308 -0.72108 D6 2.40405 -0.00003 0.00416 0.00583 0.00999 2.41403 D7 1.14170 -0.00001 0.00101 0.00566 0.00668 1.14838 D8 -2.97954 -0.00001 0.00148 0.00540 0.00688 -2.97265 D9 -0.94044 -0.00001 0.00174 0.00511 0.00685 -0.93359 D10 -0.96581 -0.00000 0.00364 0.00281 0.00645 -0.95936 D11 1.19614 -0.00001 0.00411 0.00255 0.00665 1.20279 D12 -3.04795 -0.00000 0.00436 0.00226 0.00662 -3.04133 D13 -2.99205 0.00000 0.00302 0.00407 0.00709 -2.98497 D14 -0.83011 -0.00000 0.00349 0.00380 0.00729 -0.82281 D15 1.20899 0.00000 0.00375 0.00351 0.00726 1.21625 D16 -3.13265 -0.00001 -0.00270 -0.00099 -0.00369 -3.13634 D17 0.03607 -0.00003 -0.00351 -0.00266 -0.00617 0.02990 D18 0.01233 0.00001 -0.00032 -0.00027 -0.00060 0.01174 D19 -3.10214 -0.00001 -0.00114 -0.00194 -0.00308 -3.10522 D20 3.12764 0.00000 0.00118 0.00031 0.00150 3.12913 D21 -0.01575 0.00001 0.00092 0.00033 0.00125 -0.01450 D22 -0.01710 -0.00002 -0.00102 -0.00036 -0.00138 -0.01847 D23 3.12270 -0.00001 -0.00128 -0.00034 -0.00162 3.12108 D24 0.00193 0.00000 0.00123 0.00086 0.00209 0.00402 D25 -3.13898 0.00001 0.00146 0.00009 0.00155 -3.13743 D26 3.11761 0.00002 0.00203 0.00243 0.00446 3.12208 D27 -0.02330 0.00003 0.00226 0.00167 0.00393 -0.01937 D28 -0.08107 -0.00019 -0.01838 -0.01333 -0.03172 -0.11279 D29 3.05413 -0.00014 -0.01515 -0.01278 -0.02793 3.02620 D30 3.08748 -0.00021 -0.01919 -0.01500 -0.03419 3.05328 D31 -0.06052 -0.00015 -0.01595 -0.01445 -0.03040 -0.09092 D32 -0.01213 -0.00001 -0.00080 -0.00078 -0.00159 -0.01372 D33 3.13745 0.00000 -0.00035 -0.00059 -0.00094 3.13650 D34 3.12879 -0.00001 -0.00103 -0.00002 -0.00106 3.12773 D35 -0.00482 -0.00000 -0.00058 0.00017 -0.00041 -0.00523 D36 0.00763 -0.00000 -0.00053 0.00013 -0.00041 0.00723 D37 -3.13010 0.00000 0.00027 0.00011 0.00038 -3.12972 D38 3.14120 -0.00001 -0.00099 -0.00007 -0.00105 3.14014 D39 0.00346 -0.00001 -0.00019 -0.00008 -0.00027 0.00319 D40 0.00717 0.00001 0.00146 0.00045 0.00191 0.00908 D41 -3.13261 0.00001 0.00173 0.00043 0.00216 -3.13045 D42 -3.13826 0.00001 0.00067 0.00046 0.00113 -3.13713 D43 0.00514 0.00000 0.00093 0.00044 0.00138 0.00652 D44 -1.01309 0.00000 0.00503 0.00649 0.01153 -1.00156 D45 1.08540 0.00000 0.00459 0.00692 0.01152 1.09691 D46 -3.11007 -0.00002 0.00588 0.00587 0.01175 -3.09832 D47 2.12234 0.00006 0.00816 0.00701 0.01517 2.13752 D48 -2.06235 0.00006 0.00772 0.00745 0.01517 -2.04719 D49 0.02537 0.00004 0.00901 0.00639 0.01540 0.04076 D50 -1.01605 -0.00002 0.00149 -0.00258 -0.00108 -1.01714 D51 1.08954 -0.00001 0.00138 -0.00204 -0.00066 1.08887 D52 -3.11197 -0.00001 0.00168 -0.00219 -0.00051 -3.11247 D53 3.11808 -0.00002 0.00087 -0.00213 -0.00126 3.11682 D54 -1.05951 -0.00001 0.00075 -0.00159 -0.00084 -1.06035 D55 1.02217 -0.00001 0.00106 -0.00174 -0.00068 1.02149 D56 1.05598 -0.00001 0.00098 -0.00240 -0.00143 1.05456 D57 -3.12161 -0.00001 0.00086 -0.00187 -0.00100 -3.12261 D58 -1.03993 -0.00000 0.00117 -0.00201 -0.00085 -1.04078 D59 1.03894 -0.00000 -0.00101 0.00046 -0.00054 1.03840 D60 3.13622 -0.00001 -0.00041 0.00005 -0.00037 3.13586 D61 -1.05883 -0.00001 -0.00036 -0.00009 -0.00045 -1.05928 D62 -3.06723 -0.00001 -0.00122 0.00060 -0.00061 -3.06784 D63 -0.96995 -0.00001 -0.00062 0.00018 -0.00044 -0.97038 D64 1.11819 -0.00002 -0.00057 0.00005 -0.00052 1.11767 D65 -0.99737 -0.00002 -0.00142 0.00102 -0.00039 -0.99776 D66 1.09991 -0.00002 -0.00082 0.00060 -0.00022 1.09970 D67 -3.09513 -0.00002 -0.00077 0.00047 -0.00030 -3.09543 Item Value Threshold Converged? Maximum Force 0.000403 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.087820 0.001800 NO RMS Displacement 0.020181 0.001200 NO Predicted change in Energy=-9.229949D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017544 -0.047077 -0.007275 2 6 0 -0.030212 -0.025738 1.504569 3 6 0 1.129341 -0.029677 2.322012 4 6 0 0.977769 -0.014580 3.717412 5 6 0 -0.268886 -0.000662 4.322256 6 6 0 -1.405180 0.014995 3.524143 7 6 0 -1.274215 0.007718 2.142013 8 1 0 -2.166913 0.030615 1.527612 9 1 0 -2.391129 0.037162 3.973679 10 1 0 -0.350729 0.006039 5.402235 11 1 0 1.854874 -0.013515 4.348990 12 6 0 2.520898 -0.018278 1.757655 13 8 0 2.741821 -0.120628 0.565140 14 6 0 3.699304 0.129875 2.709278 15 1 0 3.623334 1.044757 3.301536 16 1 0 3.757472 -0.710517 3.405119 17 1 0 4.608379 0.160294 2.112818 18 6 0 0.191095 -1.444320 -0.643949 19 6 0 -0.977301 -2.394595 -0.362509 20 1 0 -1.143111 -2.534575 0.707836 21 1 0 -1.907396 -2.015220 -0.799195 22 1 0 -0.787502 -3.378749 -0.798611 23 6 0 0.423704 -1.293566 -2.150375 24 1 0 1.301866 -0.676205 -2.351211 25 1 0 0.579756 -2.266586 -2.623470 26 1 0 -0.438532 -0.824582 -2.636222 27 1 0 1.097639 -1.871436 -0.208170 28 1 0 -0.977479 0.346842 -0.358832 29 1 0 0.763613 0.613576 -0.379523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512048 0.000000 3 C 2.596388 1.418730 0.000000 4 C 3.855515 2.431630 1.403689 0.000000 5 C 4.337068 2.827888 2.440667 1.385705 0.000000 6 C 3.794773 2.443538 2.805515 2.390957 1.388666 7 C 2.490313 1.398212 2.410577 2.748419 2.400878 8 H 2.642290 2.137568 3.391165 3.832269 3.378389 9 H 4.635623 3.416781 3.889239 3.379027 2.151011 10 H 5.420022 3.910952 3.417552 2.145685 1.083097 11 H 4.741743 3.412394 2.152974 1.080836 2.123968 12 C 3.091844 2.563644 1.501685 2.494375 3.789510 13 O 2.819072 2.928430 2.386413 3.613855 4.816085 14 C 4.607161 3.922350 2.603870 2.905848 4.285472 15 H 5.039477 4.209923 2.886845 2.879959 4.157421 16 H 5.131796 4.292734 2.922966 2.882465 4.190059 17 H 5.092835 4.681998 3.490495 3.973240 5.356794 18 C 1.549571 2.584082 3.417374 4.656659 5.192197 19 C 2.560892 3.161399 4.151799 5.111998 5.308464 20 H 2.822398 2.857899 3.747548 4.461620 4.499891 21 H 2.841172 3.576196 4.786030 5.720705 5.742161 22 H 3.509856 4.137730 4.962747 5.901548 6.156599 23 C 2.518196 3.895130 4.700807 6.031062 6.636733 24 H 2.762369 4.130930 4.720887 6.113180 6.889033 25 H 3.482451 4.736472 5.455603 6.740677 7.355115 26 H 2.773645 4.236865 5.260626 6.559777 7.009139 27 H 2.147622 2.759008 3.129681 4.344246 5.088413 28 H 1.095554 2.123298 3.430362 4.535348 4.747151 29 H 1.088686 2.142121 2.801039 4.150339 4.852841 6 7 8 9 10 6 C 0.000000 7 C 1.388340 0.000000 8 H 2.136964 1.083938 0.000000 9 H 1.083821 2.145546 2.456331 0.000000 10 H 2.153875 3.388492 4.279233 2.490978 0.000000 11 H 3.362907 3.829151 4.912931 4.262859 2.444257 12 C 4.305308 3.814615 4.693707 5.389049 4.640022 13 O 5.096246 4.316428 5.004488 6.163621 5.742596 14 C 5.170393 5.007255 5.984871 6.220987 4.865195 15 H 5.137696 5.138670 6.140216 6.135209 4.613573 16 H 5.214740 5.237286 6.258805 6.219934 4.623769 17 H 6.178661 5.884644 6.801754 7.243692 5.952883 18 C 4.695816 3.466573 3.528641 5.494102 6.241270 19 C 4.592959 3.483087 3.296874 5.168644 6.275979 20 H 3.807962 2.921867 2.881042 4.340174 5.396293 21 H 4.802629 3.625451 3.109150 5.217911 6.705701 22 H 5.530391 4.511354 4.351764 6.083980 7.077998 23 C 6.103876 4.795921 4.689599 6.870091 7.702638 24 H 6.505816 5.224271 5.251408 7.358760 7.956913 25 H 6.851185 5.596382 5.482044 7.593141 8.393008 26 H 6.292011 4.921648 4.588701 6.945936 8.081735 27 H 4.873694 3.831484 4.157888 5.770798 6.090922 28 H 3.920529 2.541118 2.252426 4.567818 5.805072 29 H 4.505616 3.298173 3.544713 5.406942 5.919425 11 12 13 14 15 11 H 0.000000 12 C 2.675561 0.000000 13 O 3.887888 1.217118 0.000000 14 C 2.472072 1.521899 2.361536 0.000000 15 H 2.311829 2.174621 3.102104 1.092497 0.000000 16 H 2.235304 2.173119 3.073271 1.092629 1.763437 17 H 3.551403 2.124995 2.440955 1.087707 1.779224 18 C 5.453879 3.637207 3.117733 5.101935 5.791599 19 C 5.990742 4.730685 4.456830 6.138360 6.813238 20 H 5.348052 4.567147 4.576046 5.878269 6.500607 21 H 6.683211 5.489539 5.202509 6.953121 7.534482 22 H 6.693635 5.364026 4.993124 6.689331 7.472221 23 C 6.777059 4.614898 3.758120 6.030917 6.740083 24 H 6.755566 4.336091 3.299581 5.657386 6.348580 25 H 7.437571 5.293126 4.409863 6.626673 7.438686 26 H 7.396670 5.358592 4.567156 6.826935 7.433044 27 H 4.979255 3.053577 2.523226 4.391515 5.215491 28 H 5.505967 4.105054 3.860757 5.597559 5.920545 29 H 4.893151 2.838101 2.311872 4.288698 4.681251 16 17 18 19 20 16 H 0.000000 17 H 1.775499 0.000000 18 C 5.445407 5.448573 0.000000 19 C 6.280861 6.622275 1.532117 0.000000 20 H 5.883726 6.505069 2.189996 1.092119 0.000000 21 H 7.174205 7.461099 2.180296 1.095306 1.767768 22 H 6.741482 7.079320 2.173382 1.093054 1.763085 23 C 6.505187 6.148173 1.531716 2.524192 3.487747 24 H 6.258315 5.617856 2.176823 3.478852 4.334654 25 H 6.990215 6.674726 2.178459 2.748229 3.760012 26 H 7.356443 6.999619 2.179371 2.815135 3.821417 27 H 4.634468 4.673350 1.092774 2.145436 2.509936 28 H 6.140447 6.111109 2.157572 2.741440 3.076976 29 H 5.003991 4.604286 2.152355 3.475653 3.837811 21 22 23 24 25 21 H 0.000000 22 H 1.764476 0.000000 23 C 2.789354 2.764467 0.000000 24 H 3.808028 3.752303 1.092080 0.000000 25 H 3.094687 2.537009 1.093133 1.767733 0.000000 26 H 2.636256 3.165812 1.095191 1.769812 1.765347 27 H 3.065978 2.484828 2.135482 2.462298 2.501604 28 H 2.576432 3.756265 2.804260 3.195561 3.792568 29 H 3.771071 4.303516 2.624623 2.416776 3.655740 26 27 28 29 26 H 0.000000 27 H 3.057967 0.000000 28 H 2.617098 3.041311 0.000000 29 H 2.933623 2.513209 1.761526 0.000000 Stoichiometry C12H16O Framework group C1[X(C12H16O)] Deg. of freedom 81 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 1.298601 -0.213860 -0.866968 2 6 0 -0.102189 -0.622299 -0.470416 3 6 0 -1.121178 0.277340 -0.064086 4 6 0 -2.380729 -0.234512 0.285031 5 6 0 -2.659291 -1.591475 0.249916 6 6 0 -1.667066 -2.472930 -0.158644 7 6 0 -0.417469 -1.983783 -0.514636 8 1 0 0.347142 -2.678776 -0.842169 9 1 0 -1.864159 -3.537672 -0.204984 10 1 0 -3.640701 -1.953903 0.530236 11 1 0 -3.164994 0.442814 0.592218 12 6 0 -0.920873 1.764946 -0.019762 13 8 0 0.162078 2.283357 -0.219364 14 6 0 -2.114758 2.659137 0.282292 15 1 0 -2.924994 2.500815 -0.433251 16 1 0 -2.513651 2.467074 1.281208 17 1 0 -1.780443 3.692682 0.226367 18 6 0 2.267352 0.046506 0.314092 19 6 0 2.565153 -1.224499 1.116117 20 1 0 1.656752 -1.676459 1.520178 21 1 0 3.064869 -1.974714 0.493897 22 1 0 3.226308 -1.003157 1.957929 23 6 0 3.560197 0.678308 -0.210819 24 1 0 3.356162 1.623300 -0.718754 25 1 0 4.259835 0.877792 0.605056 26 1 0 4.062401 0.013204 -0.921363 27 1 0 1.788476 0.770628 0.977778 28 1 0 1.722006 -1.014053 -1.483943 29 1 0 1.261861 0.686303 -1.478191 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0067157 0.6693313 0.4384107 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 783.8365612990 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 447 RedAO= T EigKep= 1.69D-06 NBF= 447 NBsUse= 445 1.00D-06 EigRej= 8.88D-07 NBFU= 445 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146497/Gau-2730849.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999994 -0.001335 -0.000283 -0.003101 Ang= -0.39 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) = -542.309667040 A.U. after 11 cycles NFock= 11 Conv=0.62D-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 0.000073888 -0.000229855 -0.000026879 2 6 -0.000310759 0.000170586 -0.000023503 3 6 0.000838288 0.000126175 -0.000451119 4 6 -0.000230959 -0.000074469 0.000259585 5 6 0.000074918 -0.000047392 -0.000086617 6 6 0.000020929 0.000010246 -0.000005568 7 6 0.000123391 0.000018561 0.000023545 8 1 -0.000012944 -0.000004969 -0.000012051 9 1 -0.000015908 -0.000001543 -0.000010506 10 1 0.000011041 -0.000008405 0.000014023 11 1 0.000049671 -0.000006117 -0.000033998 12 6 -0.000754143 -0.000407727 0.000649520 13 8 0.000040893 -0.000068381 -0.000269476 14 6 0.000084299 0.000654995 -0.000065131 15 1 0.000042324 -0.000102628 0.000088459 16 1 -0.000063101 -0.000126482 -0.000044278 17 1 -0.000011037 -0.000045197 -0.000035516 18 6 0.000001815 0.000080943 0.000054946 19 6 -0.000042353 -0.000002414 0.000012861 20 1 0.000012637 0.000006100 0.000005690 21 1 -0.000016459 -0.000009602 0.000013438 22 1 0.000009884 -0.000008100 -0.000047090 23 6 -0.000081557 0.000033381 0.000014197 24 1 0.000023264 0.000016787 -0.000064339 25 1 0.000041179 -0.000009650 0.000024613 26 1 -0.000002969 0.000002961 -0.000019934 27 1 -0.000010213 0.000019750 0.000004488 28 1 -0.000008584 -0.000004604 -0.000001718 29 1 0.000112566 0.000017052 0.000032357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000838288 RMS 0.000186844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000731189 RMS 0.000086440 Search for a local minimum. Step number 10 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -2.12D-05 DEPred=-9.23D-06 R= 2.29D+00 TightC=F SS= 1.41D+00 RLast= 8.02D-02 DXNew= 1.9123D+00 2.4047D-01 Trust test= 2.29D+00 RLast= 8.02D-02 DXMaxT set to 1.14D+00 ITU= 1 1 0 1 1 1 0 1 1 0 Eigenvalues --- 0.00093 0.00245 0.00255 0.00276 0.00499 Eigenvalues --- 0.01213 0.01784 0.02669 0.02797 0.02801 Eigenvalues --- 0.02822 0.02874 0.02878 0.02891 0.03152 Eigenvalues --- 0.03468 0.03772 0.04588 0.04732 0.04959 Eigenvalues --- 0.05281 0.05324 0.05447 0.05459 0.05486 Eigenvalues --- 0.06909 0.07756 0.09555 0.13389 0.15744 Eigenvalues --- 0.15887 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16011 0.16016 0.16026 Eigenvalues --- 0.16178 0.16742 0.17075 0.18198 0.21999 Eigenvalues --- 0.22501 0.22590 0.23656 0.24966 0.25104 Eigenvalues --- 0.26369 0.28642 0.28670 0.29389 0.29812 Eigenvalues --- 0.30278 0.32029 0.32082 0.32108 0.32122 Eigenvalues --- 0.32140 0.32156 0.32167 0.32175 0.32264 Eigenvalues --- 0.32333 0.32769 0.32914 0.33259 0.33286 Eigenvalues --- 0.33678 0.35882 0.44681 0.47871 0.50644 Eigenvalues --- 0.54241 0.56009 0.56993 0.59071 0.66732 Eigenvalues --- 0.99208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 RFO step: Lambda=-4.84040550D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.26926 1.89832 -1.92052 -1.57291 0.38388 RFO-DIIS coefs: -0.05804 Iteration 1 RMS(Cart)= 0.04598169 RMS(Int)= 0.00082468 Iteration 2 RMS(Cart)= 0.00137834 RMS(Int)= 0.00000805 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000803 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85736 -0.00001 -0.00053 0.00061 0.00008 2.85744 R2 2.92827 -0.00012 0.00315 -0.00162 0.00154 2.92980 R3 2.07030 0.00001 -0.00064 0.00065 0.00001 2.07030 R4 2.05732 0.00008 -0.00109 0.00105 -0.00004 2.05728 R5 2.68101 0.00008 0.00071 -0.00164 -0.00093 2.68008 R6 2.64224 -0.00010 0.00230 -0.00122 0.00108 2.64332 R7 2.65259 0.00015 0.00052 -0.00098 -0.00045 2.65213 R8 2.83777 -0.00073 0.00845 -0.00498 0.00347 2.84125 R9 2.61860 -0.00011 0.00191 -0.00112 0.00078 2.61939 R10 2.04248 0.00002 -0.00167 0.00154 -0.00013 2.04235 R11 2.62420 0.00000 0.00124 -0.00066 0.00058 2.62478 R12 2.04676 0.00001 -0.00088 0.00073 -0.00015 2.04660 R13 2.62358 -0.00001 0.00116 -0.00081 0.00035 2.62393 R14 2.04813 0.00001 -0.00077 0.00066 -0.00011 2.04801 R15 2.04835 0.00002 -0.00095 0.00067 -0.00028 2.04807 R16 2.30002 0.00028 -0.00149 0.00074 -0.00075 2.29927 R17 2.87597 0.00004 -0.00132 0.00089 -0.00044 2.87553 R18 2.06452 -0.00004 -0.00041 0.00073 0.00032 2.06484 R19 2.06477 0.00007 -0.00213 0.00137 -0.00076 2.06401 R20 2.05547 0.00001 -0.00019 0.00031 0.00011 2.05558 R21 2.89528 0.00004 -0.00093 0.00071 -0.00021 2.89507 R22 2.89452 0.00004 -0.00082 0.00047 -0.00035 2.89417 R23 2.06504 -0.00001 -0.00157 0.00119 -0.00038 2.06467 R24 2.06381 0.00000 -0.00042 0.00039 -0.00003 2.06378 R25 2.06983 0.00001 -0.00058 0.00050 -0.00008 2.06974 R26 2.06557 0.00003 -0.00082 0.00066 -0.00015 2.06542 R27 2.06373 0.00004 -0.00137 0.00098 -0.00039 2.06334 R28 2.06572 0.00000 -0.00053 0.00039 -0.00014 2.06559 R29 2.06961 0.00001 -0.00050 0.00052 0.00002 2.06963 A1 2.00939 0.00015 -0.00174 0.00044 -0.00131 2.00809 A2 1.88434 -0.00005 -0.00207 0.00248 0.00042 1.88476 A3 1.91700 -0.00007 0.00233 -0.00127 0.00107 1.91806 A4 1.88635 -0.00006 0.00006 0.00091 0.00097 1.88732 A5 1.88608 -0.00003 0.00227 -0.00186 0.00041 1.88649 A6 1.87631 0.00004 -0.00090 -0.00073 -0.00163 1.87468 A7 2.17635 -0.00011 0.00202 -0.00239 -0.00038 2.17597 A8 2.05288 0.00011 -0.00237 0.00256 0.00018 2.05307 A9 2.05394 0.00000 0.00032 -0.00016 0.00015 2.05409 A10 2.07658 -0.00005 -0.00010 0.00102 0.00091 2.07749 A11 2.14221 -0.00006 0.00056 -0.00188 -0.00132 2.14089 A12 2.06414 0.00011 -0.00035 0.00087 0.00051 2.06465 A13 2.13077 -0.00000 0.00019 -0.00091 -0.00072 2.13005 A14 2.08665 -0.00006 0.00078 0.00027 0.00105 2.08770 A15 2.06577 0.00006 -0.00097 0.00064 -0.00033 2.06543 A16 2.07762 0.00001 -0.00001 0.00017 0.00015 2.07777 A17 2.09818 -0.00002 0.00022 -0.00020 0.00002 2.09820 A18 2.10735 0.00001 -0.00022 0.00003 -0.00018 2.10717 A19 2.08853 0.00002 -0.00008 0.00023 0.00014 2.08868 A20 2.10159 0.00001 -0.00048 0.00001 -0.00047 2.10113 A21 2.09305 -0.00003 0.00055 -0.00024 0.00031 2.09336 A22 2.13876 0.00002 -0.00036 -0.00035 -0.00070 2.13805 A23 2.06557 -0.00001 -0.00035 0.00063 0.00028 2.06584 A24 2.07886 -0.00001 0.00071 -0.00028 0.00043 2.07929 A25 2.13623 -0.00010 0.00084 -0.00127 -0.00048 2.13575 A26 2.07517 0.00017 -0.00099 -0.00047 -0.00152 2.07366 A27 2.07178 -0.00007 0.00032 0.00174 0.00200 2.07378 A28 1.94621 0.00022 -0.00660 0.00320 -0.00340 1.94281 A29 1.94396 -0.00023 0.00535 -0.00223 0.00312 1.94708 A30 1.88281 -0.00005 0.00121 -0.00032 0.00089 1.88370 A31 1.87817 -0.00000 0.00003 0.00008 0.00012 1.87829 A32 1.90919 0.00002 0.00114 -0.00003 0.00112 1.91031 A33 1.90312 0.00004 -0.00110 -0.00076 -0.00186 1.90126 A34 1.96179 0.00003 -0.00152 0.00106 -0.00046 1.96133 A35 1.91324 -0.00000 0.00130 -0.00084 0.00045 1.91369 A36 1.87579 -0.00002 -0.00035 -0.00042 -0.00076 1.87502 A37 1.93640 -0.00003 0.00105 -0.00051 0.00054 1.93695 A38 1.89332 0.00000 -0.00028 0.00042 0.00015 1.89347 A39 1.88040 0.00002 -0.00023 0.00028 0.00005 1.88046 A40 1.95553 -0.00002 0.00015 0.00021 0.00036 1.95589 A41 1.93854 0.00004 -0.00105 0.00086 -0.00019 1.93835 A42 1.93129 -0.00003 0.00085 -0.00067 0.00018 1.93146 A43 1.88201 -0.00001 0.00077 -0.00021 0.00056 1.88257 A44 1.87757 0.00003 -0.00136 0.00019 -0.00117 1.87639 A45 1.87574 -0.00001 0.00065 -0.00041 0.00024 1.87599 A46 1.93758 0.00008 -0.00350 0.00172 -0.00178 1.93580 A47 1.93876 -0.00005 0.00180 -0.00118 0.00062 1.93938 A48 1.93787 0.00002 -0.00050 0.00052 0.00002 1.93788 A49 1.88474 -0.00003 0.00191 -0.00099 0.00093 1.88566 A50 1.88538 -0.00004 0.00111 -0.00041 0.00070 1.88608 A51 1.87713 0.00002 -0.00069 0.00028 -0.00041 1.87672 D1 1.41222 0.00003 0.03176 -0.00227 0.02949 1.44172 D2 -1.73585 0.00003 0.02413 -0.00082 0.02331 -1.71253 D3 -2.76213 0.00002 0.02916 0.00102 0.03019 -2.73194 D4 0.37299 0.00002 0.02154 0.00247 0.02401 0.39700 D5 -0.72108 0.00001 0.02819 0.00087 0.02906 -0.69202 D6 2.41403 0.00001 0.02057 0.00232 0.02288 2.43692 D7 1.14838 -0.00000 0.01399 0.00124 0.01524 1.16362 D8 -2.97265 -0.00003 0.01524 0.00071 0.01595 -2.95670 D9 -0.93359 -0.00001 0.01546 0.00037 0.01583 -0.91776 D10 -0.95936 -0.00000 0.01776 -0.00291 0.01485 -0.94451 D11 1.20279 -0.00003 0.01900 -0.00344 0.01556 1.21835 D12 -3.04133 -0.00001 0.01922 -0.00378 0.01544 -3.02589 D13 -2.98497 -0.00001 0.01759 -0.00155 0.01604 -2.96893 D14 -0.82281 -0.00003 0.01884 -0.00208 0.01675 -0.80606 D15 1.21625 -0.00002 0.01906 -0.00243 0.01663 1.23288 D16 -3.13634 0.00002 -0.00965 0.00160 -0.00805 3.13880 D17 0.02990 0.00002 -0.01437 0.00089 -0.01349 0.01641 D18 0.01174 0.00002 -0.00201 0.00014 -0.00187 0.00986 D19 -3.10522 0.00002 -0.00674 -0.00057 -0.00731 -3.11252 D20 3.12913 -0.00002 0.00409 -0.00089 0.00320 3.13233 D21 -0.01450 -0.00000 0.00294 -0.00067 0.00227 -0.01223 D22 -0.01847 -0.00002 -0.00298 0.00044 -0.00254 -0.02102 D23 3.12108 -0.00001 -0.00413 0.00066 -0.00347 3.11761 D24 0.00402 0.00000 0.00531 -0.00027 0.00504 0.00906 D25 -3.13743 -0.00001 0.00464 -0.00137 0.00328 -3.13415 D26 3.12208 -0.00000 0.00985 0.00037 0.01022 3.13229 D27 -0.01937 -0.00001 0.00918 -0.00073 0.00845 -0.01092 D28 -0.11279 -0.00008 -0.06999 0.00184 -0.06816 -0.18095 D29 3.02620 -0.00019 -0.06592 -0.00040 -0.06632 2.95988 D30 3.05328 -0.00007 -0.07469 0.00113 -0.07357 2.97972 D31 -0.09092 -0.00018 -0.07061 -0.00111 -0.07172 -0.16264 D32 -0.01372 -0.00002 -0.00353 -0.00017 -0.00370 -0.01742 D33 3.13650 -0.00001 -0.00216 -0.00042 -0.00257 3.13393 D34 3.12773 -0.00001 -0.00287 0.00091 -0.00196 3.12577 D35 -0.00523 0.00000 -0.00150 0.00067 -0.00083 -0.00606 D36 0.00723 0.00002 -0.00152 0.00074 -0.00078 0.00645 D37 -3.12972 0.00001 0.00096 0.00001 0.00096 -3.12876 D38 3.14014 0.00001 -0.00290 0.00099 -0.00191 3.13823 D39 0.00319 -0.00000 -0.00042 0.00025 -0.00017 0.00302 D40 0.00908 0.00000 0.00483 -0.00089 0.00394 0.01302 D41 -3.13045 -0.00001 0.00599 -0.00112 0.00487 -3.12558 D42 -3.13713 0.00001 0.00236 -0.00016 0.00220 -3.13493 D43 0.00652 -0.00000 0.00352 -0.00038 0.00314 0.00965 D44 -1.00156 0.00013 0.02486 0.00348 0.02835 -0.97322 D45 1.09691 0.00012 0.02406 0.00424 0.02831 1.12522 D46 -3.09832 0.00000 0.02665 0.00179 0.02845 -3.06988 D47 2.13752 0.00002 0.02880 0.00132 0.03012 2.16764 D48 -2.04719 0.00002 0.02801 0.00208 0.03008 -2.01711 D49 0.04076 -0.00010 0.03060 -0.00037 0.03022 0.07098 D50 -1.01714 -0.00001 0.00481 -0.00213 0.00268 -1.01446 D51 1.08887 -0.00001 0.00517 -0.00165 0.00351 1.09239 D52 -3.11247 -0.00001 0.00586 -0.00205 0.00381 -3.10866 D53 3.11682 -0.00001 0.00344 -0.00142 0.00202 3.11884 D54 -1.06035 -0.00000 0.00380 -0.00095 0.00285 -1.05750 D55 1.02149 -0.00001 0.00449 -0.00134 0.00315 1.02464 D56 1.05456 -0.00001 0.00328 -0.00173 0.00155 1.05611 D57 -3.12261 -0.00001 0.00363 -0.00125 0.00238 -3.12023 D58 -1.04078 -0.00001 0.00433 -0.00165 0.00268 -1.03810 D59 1.03840 -0.00000 0.00169 0.00215 0.00385 1.04224 D60 3.13586 -0.00002 0.00298 0.00126 0.00424 3.14009 D61 -1.05928 -0.00002 0.00297 0.00117 0.00415 -1.05513 D62 -3.06784 0.00001 0.00141 0.00255 0.00396 -3.06388 D63 -0.97038 -0.00001 0.00270 0.00166 0.00435 -0.96603 D64 1.11767 -0.00001 0.00269 0.00157 0.00426 1.12193 D65 -0.99776 0.00000 0.00154 0.00294 0.00448 -0.99328 D66 1.09970 -0.00001 0.00282 0.00205 0.00487 1.10457 D67 -3.09543 -0.00002 0.00282 0.00196 0.00478 -3.09065 Item Value Threshold Converged? Maximum Force 0.000731 0.000450 NO RMS Force 0.000086 0.000300 YES Maximum Displacement 0.193885 0.001800 NO RMS Displacement 0.045951 0.001200 NO Predicted change in Energy=-1.843538D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001691 -0.056424 -0.001270 2 6 0 -0.017855 -0.044051 1.510686 3 6 0 1.139771 -0.048048 2.330007 4 6 0 0.986906 -0.031933 3.725013 5 6 0 -0.261151 -0.022859 4.328007 6 6 0 -1.396545 -0.008764 3.528053 7 6 0 -1.263668 -0.011801 2.145906 8 1 0 -2.155099 0.014432 1.530060 9 1 0 -2.382943 0.010526 3.976589 10 1 0 -0.344800 -0.017617 5.407775 11 1 0 1.862703 -0.027826 4.358274 12 6 0 2.533357 -0.044629 1.765657 13 8 0 2.757745 -0.223228 0.583218 14 6 0 3.705229 0.191675 2.707117 15 1 0 3.590522 1.129171 3.256540 16 1 0 3.799103 -0.612065 3.440705 17 1 0 4.612769 0.231181 2.108745 18 6 0 0.173321 -1.456148 -0.644570 19 6 0 -1.029277 -2.370104 -0.388676 20 1 0 -1.219035 -2.509494 0.677745 21 1 0 -1.938585 -1.959947 -0.840923 22 1 0 -0.862471 -3.358267 -0.824909 23 6 0 0.436606 -1.303726 -2.145581 24 1 0 1.339643 -0.716845 -2.325260 25 1 0 0.565450 -2.278162 -2.623763 26 1 0 -0.399827 -0.800585 -2.642260 27 1 0 1.058143 -1.914115 -0.196158 28 1 0 -0.949959 0.364481 -0.353226 29 1 0 0.796376 0.586538 -0.368536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512093 0.000000 3 C 2.595738 1.418239 0.000000 4 C 3.855270 2.431653 1.403449 0.000000 5 C 4.337174 2.827886 2.440332 1.386120 0.000000 6 C 3.795262 2.443727 2.805308 2.391686 1.388971 7 C 2.490972 1.398783 2.410752 2.749375 2.401400 8 H 2.643323 2.138131 3.391163 3.833035 3.378895 9 H 4.636616 3.417206 3.888981 3.379493 2.150955 10 H 5.420055 3.910869 3.417240 2.146004 1.083016 11 H 4.741561 3.412553 2.153347 1.080767 2.124076 12 C 3.090087 2.563921 1.503524 2.496147 3.791488 13 O 2.825586 2.931937 2.387425 3.611557 4.814283 14 C 4.597626 3.917700 2.604084 2.911253 4.290161 15 H 4.992289 4.176702 2.872366 2.889022 4.160601 16 H 5.157709 4.314717 2.936632 2.885453 4.197634 17 H 5.082137 4.677190 3.491223 3.978497 5.361414 18 C 1.550384 2.583737 3.429998 4.667287 5.193227 19 C 2.561079 3.168764 4.181859 5.143391 5.324159 20 H 2.821443 2.866188 3.788490 4.504479 4.519437 21 H 2.842529 3.590254 4.815229 5.755302 5.769222 22 H 3.510198 4.141546 4.991996 5.931820 6.167583 23 C 2.519114 3.893790 4.701283 6.031929 6.635874 24 H 2.763379 4.124310 4.707308 6.099126 6.878235 25 H 3.483567 4.735521 5.462883 6.747601 7.355050 26 H 2.772565 4.238538 5.259288 6.561708 7.014891 27 H 2.147614 2.751041 3.141716 4.350088 5.077938 28 H 1.095558 2.123648 3.425914 4.532176 4.747465 29 H 1.088667 2.142916 2.793341 4.144388 4.852550 6 7 8 9 10 6 C 0.000000 7 C 1.388523 0.000000 8 H 2.137269 1.083791 0.000000 9 H 1.083761 2.145851 2.457118 0.000000 10 H 2.153973 3.388826 4.279588 2.490604 0.000000 11 H 3.363380 3.830016 4.913584 4.262941 2.444305 12 C 4.307140 3.816158 4.694743 5.390850 4.642148 13 O 5.096682 4.319544 5.008894 6.164112 5.739722 14 C 5.171287 5.004628 5.979993 6.221753 4.872380 15 H 5.122445 5.108667 6.102092 6.119813 4.629221 16 H 5.231286 5.260082 6.284550 6.236383 4.625436 17 H 6.179309 5.881575 6.796020 7.244136 5.960116 18 C 4.687237 3.455117 3.509012 5.480943 6.242492 19 C 4.588200 3.469962 3.261140 5.153188 6.292976 20 H 3.795974 2.897579 2.823626 4.311329 5.417280 21 H 4.815483 3.629315 3.092994 5.223853 6.734910 22 H 5.518395 4.492831 4.311829 6.059289 7.090435 23 C 6.101434 4.793419 4.686664 6.867174 7.701809 24 H 6.499952 5.221651 5.254663 7.355271 7.945193 25 H 6.844299 5.588542 5.469152 7.582596 8.393105 26 H 6.300253 4.928989 4.599292 6.956997 8.088209 27 H 4.850320 3.807213 4.126021 5.740830 6.080215 28 H 3.924676 2.546696 2.263109 4.574497 5.805286 29 H 4.510731 3.305179 3.555724 5.414792 5.918872 11 12 13 14 15 11 H 0.000000 12 C 2.678007 0.000000 13 O 3.884627 1.216721 0.000000 14 C 2.483828 1.521667 2.362376 0.000000 15 H 2.353256 2.172127 3.109526 1.092667 0.000000 16 H 2.221016 2.174829 3.066081 1.092227 1.763327 17 H 3.562348 2.125496 2.444347 1.087768 1.780115 18 C 5.470152 3.656686 3.115575 5.140380 5.794808 19 C 6.031861 4.768788 4.460402 6.209846 6.846536 20 H 5.403895 4.619475 4.588107 5.971854 6.559108 21 H 6.724175 5.519145 5.205755 7.005048 7.543399 22 H 6.736750 5.405819 4.991719 6.777992 7.524923 23 C 6.779513 4.612968 3.741858 6.038940 6.711861 24 H 6.739285 4.314213 3.273212 5.634379 6.295294 25 H 7.449544 5.303615 4.394728 6.661575 7.439014 26 H 7.397545 5.348342 4.550528 6.815563 7.378528 27 H 4.994822 3.085441 2.520947 4.457625 5.253156 28 H 5.501200 4.097624 3.869030 5.573718 5.850737 29 H 4.884386 2.823164 2.325623 4.251704 4.609000 16 17 18 19 20 16 H 0.000000 17 H 1.774044 0.000000 18 C 5.527047 5.489674 0.000000 19 C 6.408440 6.696004 1.532004 0.000000 20 H 6.034558 6.600681 2.190139 1.092103 0.000000 21 H 7.284928 7.511446 2.180026 1.095262 1.768080 22 H 6.889656 7.174170 2.173348 1.092973 1.762249 23 C 6.556780 6.155937 1.531530 2.524419 3.488007 24 H 6.269472 5.592183 2.175223 3.477845 4.333412 25 H 7.071786 6.713734 2.178686 2.747221 3.760034 26 H 7.393849 6.983029 2.179225 2.817488 3.822813 27 H 4.736556 4.748708 1.092574 2.145300 2.510721 28 H 6.156390 6.084653 2.159012 2.735965 3.065133 29 H 4.996332 4.563776 2.153360 3.474930 3.839531 21 22 23 24 25 21 H 0.000000 22 H 1.764533 0.000000 23 C 2.788242 2.766390 0.000000 24 H 3.807275 3.751996 1.091874 0.000000 25 H 3.090303 2.538004 1.093062 1.768103 0.000000 26 H 2.637558 3.171520 1.095199 1.770100 1.765031 27 H 3.065649 2.483881 2.135213 2.458816 2.503706 28 H 2.572586 3.753531 2.813897 3.209433 3.799390 29 H 3.766662 4.303665 2.619240 2.413030 3.653201 26 27 28 29 26 H 0.000000 27 H 3.057620 0.000000 28 H 2.626728 3.041241 0.000000 29 H 2.919731 2.520218 1.760462 0.000000 Stoichiometry C12H16O Framework group C1[X(C12H16O)] Deg. of freedom 81 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 1.294083 -0.183528 -0.867375 2 6 0 -0.097814 -0.614931 -0.463718 3 6 0 -1.129480 0.268200 -0.054886 4 6 0 -2.381960 -0.261674 0.291809 5 6 0 -2.639547 -1.623213 0.257321 6 6 0 -1.634166 -2.489617 -0.152307 7 6 0 -0.392734 -1.981455 -0.510937 8 1 0 0.380706 -2.663918 -0.843558 9 1 0 -1.815660 -3.557060 -0.198810 10 1 0 -3.615117 -2.000669 0.537880 11 1 0 -3.176998 0.403298 0.598051 12 6 0 -0.946333 1.759485 0.000884 13 8 0 0.143180 2.287023 -0.121897 14 6 0 -2.167741 2.640741 0.217727 15 1 0 -2.934139 2.450142 -0.537407 16 1 0 -2.618649 2.467751 1.197378 17 1 0 -1.847395 3.678367 0.154877 18 6 0 2.274481 0.055836 0.309577 19 6 0 2.609240 -1.236150 1.061738 20 1 0 1.715952 -1.722529 1.459434 21 1 0 3.118352 -1.951856 0.407392 22 1 0 3.274467 -1.030658 1.904256 23 6 0 3.546174 0.733476 -0.209253 24 1 0 3.313877 1.692689 -0.676306 25 1 0 4.254937 0.915192 0.602793 26 1 0 4.050072 0.106876 -0.952839 27 1 0 1.789488 0.745525 1.004437 28 1 0 1.716933 -0.963406 -1.510208 29 1 0 1.242510 0.731048 -1.455666 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0079668 0.6689418 0.4362387 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 783.5158510234 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 447 RedAO= T EigKep= 1.70D-06 NBF= 447 NBsUse= 445 1.00D-06 EigRej= 8.73D-07 NBFU= 445 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146497/Gau-2730849.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999977 -0.002921 -0.000701 -0.006004 Ang= -0.77 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) = -542.309684337 A.U. after 11 cycles NFock= 11 Conv=0.87D-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 0.000225163 -0.000648061 0.000005651 2 6 -0.000755791 0.000337696 0.000031815 3 6 0.001575951 0.000094691 -0.000879917 4 6 -0.000639883 0.000044441 0.000423360 5 6 0.000198029 -0.000061542 -0.000443976 6 6 0.000222885 0.000029497 -0.000093793 7 6 0.000551003 0.000046712 0.000218584 8 1 -0.000079750 -0.000016656 -0.000041549 9 1 -0.000064664 0.000023074 -0.000027322 10 1 0.000017848 -0.000031881 0.000064512 11 1 0.000238753 -0.000070928 -0.000059293 12 6 -0.001470044 -0.000863622 0.001389591 13 8 -0.000112645 0.000104916 -0.000534785 14 6 0.000047175 0.001473471 -0.000260208 15 1 0.000169983 -0.000238372 0.000223438 16 1 -0.000234229 -0.000401744 -0.000000280 17 1 -0.000015019 -0.000120846 -0.000059844 18 6 -0.000123413 0.000164166 0.000187592 19 6 -0.000044042 -0.000037284 0.000023318 20 1 0.000011682 0.000050327 0.000016547 21 1 -0.000074126 -0.000026273 0.000023558 22 1 0.000031182 -0.000031521 -0.000139834 23 6 -0.000252163 0.000121153 0.000097175 24 1 0.000105818 0.000043041 -0.000227945 25 1 0.000113075 -0.000052267 0.000052460 26 1 0.000004092 0.000041553 -0.000049699 27 1 0.000049415 0.000057677 0.000035653 28 1 -0.000012915 -0.000041816 -0.000031425 29 1 0.000316630 0.000010398 0.000056619 ------------------------------------------------------------------- Cartesian Forces: Max 0.001575951 RMS 0.000399891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001777371 RMS 0.000214601 Search for a local minimum. Step number 11 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 DE= -1.73D-05 DEPred=-1.84D-05 R= 9.38D-01 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 1.9123D+00 5.3841D-01 Trust test= 9.38D-01 RLast= 1.79D-01 DXMaxT set to 1.14D+00 ITU= 1 1 1 0 1 1 1 0 1 1 0 Eigenvalues --- 0.00100 0.00246 0.00251 0.00260 0.00494 Eigenvalues --- 0.01210 0.01786 0.02666 0.02797 0.02805 Eigenvalues --- 0.02823 0.02874 0.02879 0.02892 0.03190 Eigenvalues --- 0.03472 0.03718 0.04591 0.04718 0.04934 Eigenvalues --- 0.05296 0.05322 0.05445 0.05463 0.05486 Eigenvalues --- 0.06908 0.07775 0.09517 0.13374 0.15771 Eigenvalues --- 0.15819 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16010 0.16016 0.16032 Eigenvalues --- 0.16170 0.16730 0.17030 0.18563 0.21434 Eigenvalues --- 0.22016 0.22590 0.22786 0.24907 0.25122 Eigenvalues --- 0.25697 0.28644 0.28663 0.29441 0.29941 Eigenvalues --- 0.30268 0.32025 0.32083 0.32108 0.32122 Eigenvalues --- 0.32140 0.32155 0.32167 0.32175 0.32300 Eigenvalues --- 0.32357 0.32720 0.32894 0.33259 0.33285 Eigenvalues --- 0.33631 0.35775 0.42593 0.46429 0.50626 Eigenvalues --- 0.54391 0.55895 0.56951 0.58644 0.62466 Eigenvalues --- 0.98315 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 RFO step: Lambda=-2.58022253D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.29359 -2.00000 1.11586 0.04892 0.42895 RFO-DIIS coefs: 0.10309 0.00959 Iteration 1 RMS(Cart)= 0.00881943 RMS(Int)= 0.00002988 Iteration 2 RMS(Cart)= 0.00004992 RMS(Int)= 0.00000292 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85744 -0.00005 0.00010 0.00013 0.00022 2.85766 R2 2.92980 -0.00032 -0.00122 0.00030 -0.00093 2.92887 R3 2.07030 0.00001 0.00013 -0.00004 0.00009 2.07040 R4 2.05728 0.00022 0.00033 0.00003 0.00036 2.05764 R5 2.68008 -0.00013 0.00057 -0.00044 0.00013 2.68021 R6 2.64332 -0.00046 -0.00100 0.00046 -0.00054 2.64278 R7 2.65213 0.00005 0.00039 -0.00006 0.00033 2.65246 R8 2.84125 -0.00178 -0.00364 -0.00068 -0.00432 2.83693 R9 2.61939 -0.00044 -0.00081 0.00036 -0.00045 2.61894 R10 2.04235 0.00016 0.00022 0.00005 0.00026 2.04262 R11 2.62478 -0.00013 -0.00059 0.00048 -0.00010 2.62467 R12 2.04660 0.00006 0.00029 -0.00017 0.00012 2.04672 R13 2.62393 -0.00019 -0.00044 0.00032 -0.00011 2.62381 R14 2.04801 0.00005 0.00025 -0.00017 0.00008 2.04809 R15 2.04807 0.00009 0.00037 -0.00024 0.00013 2.04820 R16 2.29927 0.00048 0.00069 0.00006 0.00074 2.30001 R17 2.87553 0.00003 0.00054 -0.00003 0.00051 2.87605 R18 2.06484 -0.00011 -0.00019 -0.00020 -0.00038 2.06446 R19 2.06401 0.00028 0.00083 -0.00021 0.00062 2.06463 R20 2.05558 0.00002 0.00011 -0.00002 0.00009 2.05567 R21 2.89507 0.00008 0.00026 -0.00004 0.00021 2.89528 R22 2.89417 0.00013 0.00038 -0.00008 0.00030 2.89448 R23 2.06467 0.00003 0.00041 -0.00036 0.00005 2.06472 R24 2.06378 0.00001 0.00017 -0.00020 -0.00003 2.06375 R25 2.06974 0.00004 0.00019 -0.00015 0.00004 2.06979 R26 2.06542 0.00009 0.00030 -0.00016 0.00015 2.06557 R27 2.06334 0.00015 0.00048 -0.00022 0.00026 2.06360 R28 2.06559 0.00004 0.00025 -0.00019 0.00006 2.06565 R29 2.06963 0.00004 0.00014 -0.00010 0.00004 2.06966 A1 2.00809 0.00041 0.00126 0.00026 0.00151 2.00960 A2 1.88476 -0.00009 -0.00020 -0.00013 -0.00033 1.88443 A3 1.91806 -0.00017 -0.00100 0.00033 -0.00068 1.91739 A4 1.88732 -0.00017 -0.00085 0.00059 -0.00026 1.88706 A5 1.88649 -0.00012 -0.00014 0.00005 -0.00009 1.88640 A6 1.87468 0.00013 0.00095 -0.00120 -0.00025 1.87443 A7 2.17597 -0.00040 -0.00003 -0.00092 -0.00095 2.17502 A8 2.05307 0.00048 0.00008 0.00081 0.00091 2.05397 A9 2.05409 -0.00007 -0.00004 0.00007 0.00004 2.05413 A10 2.07749 0.00007 -0.00081 0.00066 -0.00014 2.07735 A11 2.14089 -0.00024 0.00057 -0.00039 0.00019 2.14108 A12 2.06465 0.00016 0.00015 -0.00021 -0.00004 2.06461 A13 2.13005 -0.00009 0.00055 -0.00059 -0.00004 2.13001 A14 2.08770 -0.00015 -0.00074 0.00005 -0.00070 2.08700 A15 2.06543 0.00024 0.00020 0.00054 0.00073 2.06617 A16 2.07777 0.00000 -0.00008 0.00010 0.00003 2.07780 A17 2.09820 -0.00003 -0.00003 -0.00005 -0.00009 2.09811 A18 2.10717 0.00002 0.00011 -0.00005 0.00006 2.10723 A19 2.08868 0.00005 -0.00014 0.00019 0.00006 2.08873 A20 2.10113 0.00003 0.00037 -0.00025 0.00012 2.10125 A21 2.09336 -0.00008 -0.00024 0.00006 -0.00017 2.09319 A22 2.13805 0.00004 0.00053 -0.00050 0.00003 2.13808 A23 2.06584 -0.00001 -0.00013 0.00031 0.00019 2.06603 A24 2.07929 -0.00003 -0.00040 0.00018 -0.00022 2.07907 A25 2.13575 -0.00033 0.00007 -0.00034 -0.00026 2.13549 A26 2.07366 0.00021 0.00186 -0.00125 0.00062 2.07428 A27 2.07378 0.00012 -0.00196 0.00160 -0.00036 2.07342 A28 1.94281 0.00061 0.00321 -0.00000 0.00321 1.94602 A29 1.94708 -0.00069 -0.00298 -0.00027 -0.00326 1.94382 A30 1.88370 -0.00007 -0.00063 0.00054 -0.00010 1.88360 A31 1.87829 -0.00000 0.00009 -0.00013 -0.00005 1.87824 A32 1.91031 0.00002 -0.00050 0.00155 0.00105 1.91136 A33 1.90126 0.00015 0.00081 -0.00168 -0.00087 1.90040 A34 1.96133 0.00014 0.00043 0.00051 0.00095 1.96228 A35 1.91369 -0.00006 -0.00031 0.00021 -0.00010 1.91360 A36 1.87502 -0.00006 0.00065 -0.00066 -0.00001 1.87501 A37 1.93695 -0.00010 -0.00062 -0.00018 -0.00080 1.93615 A38 1.89347 0.00000 -0.00021 0.00004 -0.00017 1.89330 A39 1.88046 0.00007 0.00008 0.00004 0.00013 1.88058 A40 1.95589 -0.00005 -0.00032 0.00027 -0.00005 1.95584 A41 1.93835 0.00011 0.00026 0.00012 0.00037 1.93872 A42 1.93146 -0.00009 -0.00024 -0.00018 -0.00042 1.93104 A43 1.88257 -0.00003 -0.00035 0.00029 -0.00006 1.88251 A44 1.87639 0.00009 0.00087 -0.00058 0.00029 1.87668 A45 1.87599 -0.00002 -0.00020 0.00007 -0.00013 1.87586 A46 1.93580 0.00029 0.00151 -0.00036 0.00115 1.93695 A47 1.93938 -0.00015 -0.00068 0.00006 -0.00062 1.93876 A48 1.93788 0.00004 0.00012 0.00019 0.00031 1.93819 A49 1.88566 -0.00012 -0.00084 0.00008 -0.00076 1.88490 A50 1.88608 -0.00014 -0.00054 0.00016 -0.00038 1.88570 A51 1.87672 0.00005 0.00035 -0.00011 0.00024 1.87697 D1 1.44172 0.00004 -0.01758 0.02178 0.00420 1.44591 D2 -1.71253 0.00007 -0.01370 0.01808 0.00438 -1.70815 D3 -2.73194 0.00002 -0.01800 0.02261 0.00461 -2.72733 D4 0.39700 0.00005 -0.01411 0.01891 0.00480 0.40180 D5 -0.69202 0.00003 -0.01752 0.02127 0.00375 -0.68827 D6 2.43692 0.00006 -0.01364 0.01758 0.00394 2.44085 D7 1.16362 0.00002 -0.01548 0.00394 -0.01154 1.15208 D8 -2.95670 -0.00006 -0.01620 0.00422 -0.01198 -2.96868 D9 -0.91776 -0.00003 -0.01591 0.00402 -0.01189 -0.92965 D10 -0.94451 -0.00001 -0.01542 0.00350 -0.01192 -0.95643 D11 1.21835 -0.00008 -0.01614 0.00378 -0.01235 1.20600 D12 -3.02589 -0.00006 -0.01584 0.00358 -0.01226 -3.03815 D13 -2.96893 -0.00001 -0.01602 0.00458 -0.01144 -2.98037 D14 -0.80606 -0.00008 -0.01674 0.00486 -0.01188 -0.81794 D15 1.23288 -0.00006 -0.01644 0.00466 -0.01179 1.22109 D16 3.13880 0.00011 0.00574 -0.00370 0.00205 3.14084 D17 0.01641 0.00015 0.00930 -0.00781 0.00148 0.01789 D18 0.00986 0.00008 0.00186 -0.00000 0.00186 0.01172 D19 -3.11252 0.00012 0.00541 -0.00412 0.00129 -3.11123 D20 3.13233 -0.00008 -0.00251 0.00100 -0.00151 3.13082 D21 -0.01223 -0.00004 -0.00154 0.00080 -0.00074 -0.01297 D22 -0.02102 -0.00005 0.00110 -0.00244 -0.00135 -0.02236 D23 3.11761 -0.00001 0.00207 -0.00264 -0.00057 3.11704 D24 0.00906 -0.00003 -0.00350 0.00263 -0.00087 0.00819 D25 -3.13415 -0.00005 -0.00251 0.00104 -0.00146 -3.13562 D26 3.13229 -0.00008 -0.00689 0.00656 -0.00033 3.13196 D27 -0.01092 -0.00009 -0.00589 0.00497 -0.00092 -0.01184 D28 -0.18095 0.00007 0.04242 -0.04865 -0.00623 -0.18718 D29 2.95988 -0.00017 0.04046 -0.04879 -0.00832 2.95156 D30 2.97972 0.00011 0.04597 -0.05275 -0.00679 2.97292 D31 -0.16264 -0.00012 0.04401 -0.05289 -0.00888 -0.17152 D32 -0.01742 -0.00004 0.00209 -0.00280 -0.00071 -0.01813 D33 3.13393 -0.00001 0.00161 -0.00186 -0.00026 3.13368 D34 3.12577 -0.00002 0.00111 -0.00123 -0.00013 3.12564 D35 -0.00606 0.00000 0.00062 -0.00029 0.00033 -0.00573 D36 0.00645 0.00006 0.00093 0.00034 0.00126 0.00771 D37 -3.12876 0.00003 -0.00044 0.00107 0.00063 -3.12813 D38 3.13823 0.00004 0.00141 -0.00061 0.00080 3.13903 D39 0.00302 0.00001 0.00004 0.00013 0.00017 0.00319 D40 0.01302 -0.00001 -0.00254 0.00232 -0.00022 0.01280 D41 -3.12558 -0.00006 -0.00352 0.00251 -0.00100 -3.12659 D42 -3.13493 0.00002 -0.00118 0.00158 0.00041 -3.13452 D43 0.00965 -0.00002 -0.00216 0.00178 -0.00037 0.00928 D44 -0.97322 0.00029 -0.01317 0.02670 0.01353 -0.95969 D45 1.12522 0.00023 -0.01292 0.02635 0.01343 1.13865 D46 -3.06988 -0.00005 -0.01409 0.02445 0.01036 -3.05951 D47 2.16764 0.00006 -0.01505 0.02656 0.01151 2.17915 D48 -2.01711 0.00000 -0.01480 0.02621 0.01141 -2.00569 D49 0.07098 -0.00028 -0.01597 0.02432 0.00835 0.07933 D50 -1.01446 -0.00003 -0.00519 -0.00180 -0.00699 -1.02145 D51 1.09239 -0.00003 -0.00567 -0.00117 -0.00684 1.08555 D52 -3.10866 -0.00005 -0.00591 -0.00112 -0.00703 -3.11570 D53 3.11884 0.00001 -0.00465 -0.00231 -0.00696 3.11188 D54 -1.05750 0.00001 -0.00513 -0.00168 -0.00681 -1.06430 D55 1.02464 -0.00001 -0.00537 -0.00163 -0.00700 1.01764 D56 1.05611 -0.00002 -0.00426 -0.00228 -0.00654 1.04956 D57 -3.12023 -0.00002 -0.00474 -0.00165 -0.00639 -3.12662 D58 -1.03810 -0.00004 -0.00499 -0.00160 -0.00658 -1.04468 D59 1.04224 -0.00002 -0.00553 -0.00007 -0.00560 1.03664 D60 3.14009 -0.00007 -0.00603 -0.00017 -0.00620 3.13389 D61 -1.05513 -0.00007 -0.00595 -0.00015 -0.00610 -1.06123 D62 -3.06388 0.00005 -0.00563 0.00061 -0.00502 -3.06890 D63 -0.96603 -0.00000 -0.00613 0.00051 -0.00562 -0.97165 D64 1.12193 -0.00000 -0.00605 0.00053 -0.00551 1.11641 D65 -0.99328 0.00003 -0.00618 0.00058 -0.00560 -0.99888 D66 1.10457 -0.00002 -0.00668 0.00047 -0.00621 1.09837 D67 -3.09065 -0.00002 -0.00660 0.00050 -0.00610 -3.09675 Item Value Threshold Converged? Maximum Force 0.001777 0.000450 NO RMS Force 0.000215 0.000300 YES Maximum Displacement 0.035168 0.001800 NO RMS Displacement 0.008812 0.001200 NO Predicted change in Energy=-1.133116D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006389 -0.056938 -0.002861 2 6 0 -0.014293 -0.044022 1.509153 3 6 0 1.141690 -0.050037 2.330896 4 6 0 0.985738 -0.035673 3.725755 5 6 0 -0.263445 -0.025397 4.325843 6 6 0 -1.396974 -0.007403 3.523421 7 6 0 -1.261120 -0.009350 2.141622 8 1 0 -2.151361 0.018989 1.524033 9 1 0 -2.384415 0.013487 3.969690 10 1 0 -0.349429 -0.021808 5.405498 11 1 0 1.860687 -0.034492 4.360438 12 6 0 2.534430 -0.047682 1.770550 13 8 0 2.761484 -0.231879 0.589074 14 6 0 3.704486 0.197359 2.712474 15 1 0 3.583502 1.130940 3.266790 16 1 0 3.804122 -0.609803 3.442023 17 1 0 4.611663 0.245048 2.114061 18 6 0 0.174589 -1.456487 -0.647173 19 6 0 -1.026722 -2.369931 -0.382873 20 1 0 -1.204502 -2.515194 0.684811 21 1 0 -1.940601 -1.955969 -0.822313 22 1 0 -0.866256 -3.355731 -0.826956 23 6 0 0.426129 -1.304362 -2.150391 24 1 0 1.325193 -0.713799 -2.338555 25 1 0 0.556184 -2.278998 -2.627914 26 1 0 -0.416205 -0.805799 -2.641728 27 1 0 1.062383 -1.915482 -0.205672 28 1 0 -0.938164 0.370165 -0.357483 29 1 0 0.809557 0.581615 -0.367253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512210 0.000000 3 C 2.595260 1.418307 0.000000 4 C 3.855146 2.431760 1.403623 0.000000 5 C 4.337221 2.827750 2.440250 1.385883 0.000000 6 C 3.795595 2.443444 2.805128 2.391455 1.388918 7 C 2.491516 1.398498 2.410596 2.749280 2.401340 8 H 2.644439 2.138048 3.391162 3.833010 3.378808 9 H 4.637032 3.416874 3.888842 3.379327 2.151016 10 H 5.420165 3.910795 3.417222 2.145787 1.083079 11 H 4.741023 3.412546 2.153192 1.080907 2.124433 12 C 3.088051 2.562095 1.501239 2.494276 3.789211 13 O 2.823391 2.930320 2.385528 3.609783 4.812096 14 C 4.594956 3.916065 2.602831 2.910778 4.289178 15 H 4.989730 4.173003 2.869329 2.884442 4.154239 16 H 5.157098 4.316989 2.938790 2.890227 4.203304 17 H 5.077509 4.674285 3.489241 3.977900 5.360204 18 C 1.549893 2.584661 3.432533 4.668958 5.193340 19 C 2.561575 3.164589 4.177135 5.136105 5.315208 20 H 2.825274 2.864058 3.780372 4.493609 4.510188 21 H 2.840527 3.577979 4.803729 5.738982 5.748345 22 H 3.510368 4.141336 4.993145 5.931260 6.164888 23 C 2.518757 3.895470 4.708216 6.037534 6.637234 24 H 2.761554 4.128884 4.719961 6.111541 6.885628 25 H 3.482919 4.736653 5.468170 6.751750 7.355627 26 H 2.775428 4.239299 5.265473 6.565316 7.012804 27 H 2.147193 2.757211 3.149659 4.358402 5.085751 28 H 1.095607 2.123539 3.424872 4.531990 4.748185 29 H 1.088856 2.142673 2.790932 4.143041 4.852313 6 7 8 9 10 6 C 0.000000 7 C 1.388462 0.000000 8 H 2.137136 1.083859 0.000000 9 H 1.083805 2.145728 2.456743 0.000000 10 H 2.154013 3.388838 4.279533 2.490774 0.000000 11 H 3.363582 3.830072 4.913714 4.263317 2.444775 12 C 4.304662 3.813838 4.692745 5.388413 4.640060 13 O 5.094463 4.317553 5.007307 6.161902 5.737582 14 C 5.169569 5.002583 5.977889 6.220057 4.871820 15 H 5.115351 5.102609 6.096088 6.112184 4.622861 16 H 5.236498 5.263864 6.288231 6.242188 4.631733 17 H 6.176871 5.878354 6.792476 7.241690 5.959631 18 C 4.686524 3.454395 3.507307 5.479484 6.242413 19 C 4.580148 3.464153 3.256998 5.144785 6.283123 20 H 3.792594 2.899097 2.832476 4.310088 5.406756 21 H 4.793520 3.610530 3.074120 5.199906 6.712558 22 H 5.515319 4.490729 4.308988 6.055102 7.087005 23 C 6.099012 4.790119 4.679327 6.862308 7.703109 24 H 6.501688 5.220848 5.248142 7.354189 7.953211 25 H 6.842067 5.585908 5.463534 7.578323 8.393494 26 H 6.293521 4.922261 4.587440 6.946649 8.085602 27 H 4.857502 3.813370 4.130642 5.747606 6.088057 28 H 3.926127 2.548305 2.266114 4.576384 5.806221 29 H 4.511436 3.306265 3.558166 5.416022 5.918785 11 12 13 14 15 11 H 0.000000 12 C 2.676121 0.000000 13 O 3.882471 1.217115 0.000000 14 C 2.483774 1.521938 2.362695 0.000000 15 H 2.349976 2.174497 3.114989 1.092464 0.000000 16 H 2.225176 2.172998 3.060922 1.092556 1.763396 17 H 3.562614 2.125696 2.444628 1.087815 1.780647 18 C 5.471852 3.660460 3.117691 5.146125 5.799532 19 C 6.024151 4.765697 4.457179 6.209385 6.843266 20 H 5.390686 4.609453 4.577306 5.963851 6.548732 21 H 6.708410 5.512749 5.203277 6.999895 7.534287 22 H 6.736164 5.408780 4.992403 6.785551 7.529232 23 C 6.786856 4.625793 3.756164 6.053944 6.726482 24 H 6.754607 4.334826 3.296390 5.657220 6.318459 25 H 7.454971 5.314011 4.404889 6.675619 7.452507 26 H 7.403343 5.361827 4.567841 6.830366 7.393187 27 H 5.002476 3.092095 2.520532 4.467704 5.262577 28 H 5.500554 4.094146 3.865983 5.568545 5.844621 29 H 4.882163 2.818049 2.320851 4.244170 4.604650 16 17 18 19 20 16 H 0.000000 17 H 1.773802 0.000000 18 C 5.532803 5.496113 0.000000 19 C 6.408192 6.698072 1.532117 0.000000 20 H 6.026529 6.594654 2.190190 1.092088 0.000000 21 H 7.280011 7.509921 2.180409 1.095284 1.768049 22 H 6.897590 7.184900 2.173203 1.093052 1.762485 23 C 6.570262 6.172918 1.531691 2.523951 3.487612 24 H 6.290548 5.616588 2.176293 3.478357 4.334181 25 H 7.083745 6.730827 2.178410 2.748467 3.758982 26 H 7.406862 7.000091 2.179606 2.814545 3.822212 27 H 4.746326 4.758827 1.092601 2.145293 2.508262 28 H 6.155149 6.076575 2.158424 2.741644 3.079384 29 H 4.989737 4.552604 2.152997 3.476173 3.841028 21 22 23 24 25 21 H 0.000000 22 H 1.764532 0.000000 23 C 2.791020 2.762219 0.000000 24 H 3.808856 3.750625 1.092011 0.000000 25 H 3.098141 2.534983 1.093095 1.767753 0.000000 26 H 2.637602 3.161977 1.095219 1.769985 1.765232 27 H 3.065908 2.485953 2.135467 2.462174 2.501127 28 H 2.575236 3.756046 2.807108 3.197250 3.795523 29 H 3.769586 4.303763 2.623644 2.414542 3.654845 26 27 28 29 26 H 0.000000 27 H 3.058102 0.000000 28 H 2.621662 3.041285 0.000000 29 H 2.932686 2.515058 1.760493 0.000000 Stoichiometry C12H16O Framework group C1[X(C12H16O)] Deg. of freedom 81 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 1.294533 -0.173270 -0.866495 2 6 0 -0.095615 -0.611981 -0.464248 3 6 0 -1.130649 0.266579 -0.053845 4 6 0 -2.380590 -0.269050 0.293870 5 6 0 -2.632453 -1.631379 0.257865 6 6 0 -1.624331 -2.492907 -0.155115 7 6 0 -0.385340 -1.979230 -0.514093 8 1 0 0.390443 -2.658295 -0.848429 9 1 0 -1.801505 -3.561039 -0.203446 10 1 0 -3.606059 -2.013269 0.539487 11 1 0 -3.177456 0.392815 0.602573 12 6 0 -0.954106 1.756309 0.003224 13 8 0 0.134415 2.288163 -0.113493 14 6 0 -2.180277 2.633638 0.210809 15 1 0 -2.947774 2.433237 -0.540367 16 1 0 -2.627724 2.466483 1.193423 17 1 0 -1.864691 3.672240 0.139712 18 6 0 2.276542 0.062706 0.309150 19 6 0 2.605837 -1.229195 1.064092 20 1 0 1.711281 -1.706748 1.469515 21 1 0 3.104957 -1.951703 0.409487 22 1 0 3.278363 -1.025470 1.901330 23 6 0 3.551808 0.732356 -0.211755 24 1 0 3.325089 1.689624 -0.685805 25 1 0 4.259058 0.917070 0.600978 26 1 0 4.055305 0.099073 -0.949961 27 1 0 1.795699 0.756309 1.003038 28 1 0 1.719026 -0.947734 -1.514852 29 1 0 1.238509 0.744651 -1.449496 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0088318 0.6685078 0.4362772 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 783.5685474857 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 447 RedAO= T EigKep= 1.70D-06 NBF= 447 NBsUse= 445 1.00D-06 EigRej= 8.68D-07 NBFU= 445 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146497/Gau-2730849.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 -0.000143 0.000175 -0.001292 Ang= -0.15 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) = -542.309709234 A.U. after 10 cycles NFock= 10 Conv=0.65D-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 0.000065447 -0.000240508 0.000034410 2 6 -0.000393075 0.000196929 -0.000116404 3 6 0.000682530 -0.000065678 -0.000334232 4 6 -0.000420994 0.000063734 0.000293734 5 6 0.000153179 -0.000026555 -0.000242214 6 6 0.000133306 0.000005191 -0.000088208 7 6 0.000317126 0.000044559 0.000169439 8 1 -0.000036136 -0.000010439 -0.000036369 9 1 -0.000029702 0.000025818 -0.000025183 10 1 0.000003923 -0.000035613 0.000025285 11 1 0.000126867 -0.000054478 -0.000051958 12 6 -0.000550563 -0.000398586 0.000604220 13 8 -0.000011693 0.000002074 -0.000170318 14 6 0.000028135 0.000947303 -0.000220756 15 1 0.000072112 -0.000172885 0.000146068 16 1 -0.000136558 -0.000259080 -0.000014725 17 1 -0.000043523 -0.000096000 -0.000035752 18 6 -0.000087174 0.000007491 0.000121647 19 6 -0.000015755 -0.000034525 0.000019444 20 1 -0.000004341 0.000049698 0.000001651 21 1 -0.000054082 -0.000028576 0.000006080 22 1 0.000022491 0.000004282 -0.000084424 23 6 -0.000144396 0.000116876 0.000069609 24 1 0.000064192 0.000023831 -0.000138384 25 1 0.000061625 -0.000023278 0.000038371 26 1 0.000007593 0.000030264 -0.000019760 27 1 0.000051113 0.000078230 0.000034695 28 1 -0.000053696 -0.000066024 -0.000013020 29 1 0.000192048 -0.000084054 0.000027056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000947303 RMS 0.000201043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000706933 RMS 0.000107471 Search for a local minimum. Step number 12 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 DE= -2.49D-05 DEPred=-1.13D-05 R= 2.20D+00 TightC=F SS= 1.41D+00 RLast= 5.67D-02 DXNew= 1.9123D+00 1.7021D-01 Trust test= 2.20D+00 RLast= 5.67D-02 DXMaxT set to 1.14D+00 ITU= 1 1 1 1 0 1 1 1 0 1 1 0 Eigenvalues --- 0.00057 0.00211 0.00246 0.00258 0.00501 Eigenvalues --- 0.01206 0.01785 0.02686 0.02772 0.02803 Eigenvalues --- 0.02814 0.02871 0.02877 0.02889 0.03097 Eigenvalues --- 0.03483 0.03687 0.04584 0.04674 0.04998 Eigenvalues --- 0.05321 0.05376 0.05437 0.05449 0.05493 Eigenvalues --- 0.06944 0.07003 0.09669 0.13412 0.14595 Eigenvalues --- 0.15853 0.15929 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16010 0.16015 0.16030 Eigenvalues --- 0.16057 0.16227 0.16736 0.17157 0.21434 Eigenvalues --- 0.22010 0.22591 0.23112 0.24753 0.25009 Eigenvalues --- 0.25815 0.28619 0.28664 0.29634 0.29869 Eigenvalues --- 0.30361 0.32006 0.32082 0.32093 0.32124 Eigenvalues --- 0.32129 0.32150 0.32161 0.32168 0.32179 Eigenvalues --- 0.32378 0.32733 0.32875 0.33259 0.33288 Eigenvalues --- 0.33732 0.35186 0.38745 0.45906 0.50541 Eigenvalues --- 0.54109 0.54922 0.56374 0.57193 0.61478 Eigenvalues --- 0.98461 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 RFO step: Lambda=-5.39430057D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.37544 0.93884 -2.00000 0.74599 0.31114 RFO-DIIS coefs: 0.60970 -0.00545 0.02434 Iteration 1 RMS(Cart)= 0.03210654 RMS(Int)= 0.00043827 Iteration 2 RMS(Cart)= 0.00083030 RMS(Int)= 0.00000385 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85766 -0.00010 -0.00004 -0.00012 -0.00016 2.85751 R2 2.92887 -0.00023 -0.00089 -0.00005 -0.00094 2.92793 R3 2.07040 0.00002 0.00014 0.00008 0.00023 2.07062 R4 2.05764 0.00008 0.00019 0.00031 0.00050 2.05814 R5 2.68021 0.00001 0.00013 -0.00054 -0.00041 2.67980 R6 2.64278 -0.00028 -0.00083 0.00022 -0.00061 2.64217 R7 2.65246 0.00006 -0.00007 0.00024 0.00017 2.65263 R8 2.83693 -0.00071 -0.00147 -0.00263 -0.00410 2.83283 R9 2.61894 -0.00030 -0.00067 -0.00004 -0.00071 2.61823 R10 2.04262 0.00007 0.00027 0.00018 0.00045 2.04306 R11 2.62467 -0.00008 -0.00061 0.00061 0.00001 2.62468 R12 2.04672 0.00002 0.00028 -0.00017 0.00011 2.04684 R13 2.62381 -0.00015 -0.00049 0.00015 -0.00034 2.62348 R14 2.04809 0.00002 0.00025 -0.00020 0.00006 2.04815 R15 2.04820 0.00005 0.00035 -0.00018 0.00017 2.04836 R16 2.30001 0.00016 0.00027 0.00014 0.00041 2.30042 R17 2.87605 -0.00007 0.00028 -0.00052 -0.00025 2.87580 R18 2.06446 -0.00008 0.00016 -0.00092 -0.00077 2.06369 R19 2.06463 0.00017 0.00058 0.00046 0.00104 2.06567 R20 2.05567 -0.00002 0.00005 -0.00002 0.00004 2.05571 R21 2.89528 0.00004 0.00019 -0.00005 0.00014 2.89542 R22 2.89448 0.00006 0.00023 0.00010 0.00033 2.89480 R23 2.06472 0.00002 0.00054 -0.00060 -0.00006 2.06466 R24 2.06375 -0.00000 0.00021 -0.00036 -0.00015 2.06360 R25 2.06979 0.00003 0.00021 -0.00006 0.00015 2.06994 R26 2.06557 0.00003 0.00026 -0.00014 0.00013 2.06569 R27 2.06360 0.00009 0.00042 -0.00004 0.00038 2.06398 R28 2.06565 0.00001 0.00023 -0.00019 0.00004 2.06569 R29 2.06966 0.00002 0.00016 -0.00009 0.00007 2.06973 A1 2.00960 0.00023 0.00022 0.00186 0.00207 2.01167 A2 1.88443 -0.00005 0.00040 -0.00021 0.00019 1.88462 A3 1.91739 -0.00006 -0.00068 0.00014 -0.00054 1.91684 A4 1.88706 -0.00010 -0.00041 0.00017 -0.00024 1.88682 A5 1.88640 -0.00013 -0.00047 -0.00140 -0.00187 1.88453 A6 1.87443 0.00011 0.00103 -0.00071 0.00032 1.87475 A7 2.17502 -0.00010 0.00017 -0.00169 -0.00151 2.17351 A8 2.05397 0.00017 -0.00007 0.00192 0.00187 2.05584 A9 2.05413 -0.00007 -0.00010 -0.00030 -0.00039 2.05373 A10 2.07735 0.00002 -0.00047 0.00118 0.00071 2.07806 A11 2.14108 -0.00009 0.00015 -0.00090 -0.00074 2.14035 A12 2.06461 0.00007 0.00023 -0.00020 0.00004 2.06465 A13 2.13001 -0.00003 0.00037 -0.00099 -0.00062 2.12939 A14 2.08700 -0.00010 -0.00023 -0.00095 -0.00118 2.08582 A15 2.06617 0.00014 -0.00014 0.00193 0.00179 2.06796 A16 2.07780 -0.00001 -0.00006 0.00001 -0.00005 2.07775 A17 2.09811 -0.00000 -0.00000 0.00005 0.00005 2.09816 A18 2.10723 0.00001 0.00007 -0.00008 -0.00001 2.10721 A19 2.08873 0.00004 -0.00012 0.00044 0.00033 2.08906 A20 2.10125 0.00001 0.00028 -0.00024 0.00004 2.10129 A21 2.09319 -0.00006 -0.00016 -0.00021 -0.00037 2.09282 A22 2.13808 0.00005 0.00041 -0.00052 -0.00011 2.13797 A23 2.06603 -0.00004 -0.00013 0.00032 0.00019 2.06622 A24 2.07907 -0.00002 -0.00028 0.00021 -0.00007 2.07900 A25 2.13549 -0.00010 0.00008 -0.00085 -0.00076 2.13473 A26 2.07428 0.00010 0.00114 -0.00132 -0.00017 2.07411 A27 2.07342 -0.00001 -0.00125 0.00216 0.00092 2.07434 A28 1.94602 0.00036 0.00149 0.00333 0.00481 1.95083 A29 1.94382 -0.00043 -0.00110 -0.00512 -0.00623 1.93759 A30 1.88360 -0.00007 -0.00058 0.00100 0.00041 1.88401 A31 1.87824 0.00001 0.00010 -0.00039 -0.00030 1.87794 A32 1.91136 0.00005 -0.00121 0.00530 0.00407 1.91543 A33 1.90040 0.00009 0.00130 -0.00412 -0.00282 1.89757 A34 1.96228 0.00012 -0.00000 0.00226 0.00226 1.96454 A35 1.91360 -0.00009 -0.00037 -0.00090 -0.00127 1.91233 A36 1.87501 -0.00005 0.00050 -0.00203 -0.00153 1.87347 A37 1.93615 -0.00005 -0.00012 -0.00094 -0.00106 1.93509 A38 1.89330 0.00000 -0.00000 0.00097 0.00097 1.89427 A39 1.88058 0.00006 0.00002 0.00056 0.00058 1.88116 A40 1.95584 -0.00003 -0.00022 0.00031 0.00008 1.95592 A41 1.93872 0.00008 0.00013 0.00070 0.00083 1.93955 A42 1.93104 -0.00007 -0.00006 -0.00095 -0.00101 1.93003 A43 1.88251 -0.00003 -0.00036 0.00038 0.00002 1.88254 A44 1.87668 0.00007 0.00070 -0.00029 0.00041 1.87709 A45 1.87586 -0.00002 -0.00018 -0.00017 -0.00035 1.87551 A46 1.93695 0.00018 0.00100 0.00066 0.00166 1.93861 A47 1.93876 -0.00009 -0.00041 -0.00061 -0.00102 1.93774 A48 1.93819 0.00002 -0.00003 0.00051 0.00048 1.93867 A49 1.88490 -0.00007 -0.00048 -0.00061 -0.00109 1.88382 A50 1.88570 -0.00008 -0.00036 -0.00012 -0.00048 1.88522 A51 1.87697 0.00004 0.00023 0.00015 0.00037 1.87734 D1 1.44591 0.00000 -0.02124 0.04409 0.02286 1.46877 D2 -1.70815 0.00001 -0.01716 0.03664 0.01948 -1.68867 D3 -2.72733 -0.00001 -0.02132 0.04538 0.02406 -2.70327 D4 0.40180 -0.00001 -0.01725 0.03793 0.02068 0.42247 D5 -0.68827 0.00006 -0.02024 0.04449 0.02425 -0.66402 D6 2.44085 0.00006 -0.01616 0.03703 0.02087 2.46172 D7 1.15208 0.00002 -0.00640 -0.00289 -0.00929 1.14279 D8 -2.96868 -0.00002 -0.00683 -0.00316 -0.00999 -2.97867 D9 -0.92965 -0.00002 -0.00672 -0.00410 -0.01082 -0.94047 D10 -0.95643 0.00001 -0.00676 -0.00397 -0.01073 -0.96716 D11 1.20600 -0.00003 -0.00719 -0.00424 -0.01143 1.19457 D12 -3.03815 -0.00004 -0.00708 -0.00519 -0.01227 -3.05042 D13 -2.98037 -0.00000 -0.00751 -0.00249 -0.01000 -2.99037 D14 -0.81794 -0.00004 -0.00794 -0.00276 -0.01070 -0.82864 D15 1.22109 -0.00005 -0.00783 -0.00371 -0.01154 1.20956 D16 3.14084 0.00005 0.00456 -0.00471 -0.00015 3.14069 D17 0.01789 0.00010 0.00826 -0.00959 -0.00132 0.01657 D18 0.01172 0.00004 0.00048 0.00273 0.00321 0.01493 D19 -3.11123 0.00009 0.00419 -0.00215 0.00204 -3.10919 D20 3.13082 -0.00004 -0.00157 -0.00020 -0.00177 3.12905 D21 -0.01297 -0.00002 -0.00119 0.00052 -0.00067 -0.01364 D22 -0.02236 -0.00003 0.00222 -0.00714 -0.00493 -0.02729 D23 3.11704 -0.00001 0.00260 -0.00642 -0.00382 3.11321 D24 0.00819 -0.00001 -0.00289 0.00437 0.00148 0.00967 D25 -3.13562 -0.00003 -0.00175 0.00033 -0.00141 -3.13703 D26 3.13196 -0.00006 -0.00643 0.00903 0.00260 3.13456 D27 -0.01184 -0.00008 -0.00528 0.00499 -0.00030 -0.01214 D28 -0.18718 -0.00002 0.04656 -0.10230 -0.05574 -0.24292 D29 2.95156 -0.00013 0.04604 -0.10361 -0.05756 2.89400 D30 2.97292 0.00003 0.05025 -0.10716 -0.05691 2.91601 D31 -0.17152 -0.00008 0.04973 -0.10847 -0.05873 -0.23025 D32 -0.01813 -0.00003 0.00259 -0.00721 -0.00462 -0.02276 D33 3.13368 -0.00002 0.00167 -0.00469 -0.00303 3.13065 D34 3.12564 -0.00001 0.00145 -0.00320 -0.00176 3.12389 D35 -0.00573 0.00000 0.00053 -0.00069 -0.00016 -0.00589 D36 0.00771 0.00004 0.00014 0.00281 0.00296 0.01067 D37 -3.12813 0.00003 -0.00088 0.00373 0.00285 -3.12528 D38 3.13903 0.00003 0.00106 0.00029 0.00135 3.14038 D39 0.00319 0.00001 0.00004 0.00121 0.00125 0.00443 D40 0.01280 -0.00001 -0.00257 0.00444 0.00187 0.01466 D41 -3.12659 -0.00003 -0.00296 0.00371 0.00076 -3.12583 D42 -3.13452 0.00001 -0.00155 0.00352 0.00197 -3.13255 D43 0.00928 -0.00002 -0.00194 0.00280 0.00086 0.01014 D44 -0.95969 0.00019 -0.02246 0.07096 0.04851 -0.91119 D45 1.13865 0.00014 -0.02209 0.06923 0.04714 1.18579 D46 -3.05951 -0.00005 -0.02150 0.06177 0.04027 -3.01924 D47 2.17915 0.00008 -0.02296 0.06970 0.04674 2.22590 D48 -2.00569 0.00003 -0.02259 0.06797 0.04538 -1.96032 D49 0.07933 -0.00016 -0.02200 0.06051 0.03851 0.11784 D50 -1.02145 -0.00002 0.00021 -0.00803 -0.00782 -1.02927 D51 1.08555 -0.00002 -0.00030 -0.00684 -0.00715 1.07840 D52 -3.11570 -0.00004 -0.00049 -0.00722 -0.00771 -3.12340 D53 3.11188 0.00004 0.00078 -0.00781 -0.00703 3.10485 D54 -1.06430 0.00004 0.00027 -0.00663 -0.00636 -1.07066 D55 1.01764 0.00002 0.00009 -0.00700 -0.00692 1.01072 D56 1.04956 -0.00001 0.00083 -0.00854 -0.00772 1.04185 D57 -3.12662 -0.00001 0.00031 -0.00735 -0.00704 -3.13367 D58 -1.04468 -0.00003 0.00013 -0.00773 -0.00760 -1.05228 D59 1.03664 -0.00003 -0.00044 -0.00559 -0.00603 1.03061 D60 3.13389 -0.00006 -0.00065 -0.00632 -0.00697 3.12692 D61 -1.06123 -0.00006 -0.00065 -0.00621 -0.00686 -1.06809 D62 -3.06890 0.00003 -0.00079 -0.00398 -0.00478 -3.07367 D63 -0.97165 0.00000 -0.00100 -0.00472 -0.00572 -0.97737 D64 1.11641 -0.00000 -0.00100 -0.00461 -0.00560 1.11081 D65 -0.99888 0.00004 -0.00085 -0.00300 -0.00385 -1.00273 D66 1.09837 0.00002 -0.00106 -0.00374 -0.00479 1.09357 D67 -3.09675 0.00001 -0.00106 -0.00363 -0.00468 -3.10143 Item Value Threshold Converged? Maximum Force 0.000707 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.145232 0.001800 NO RMS Displacement 0.032010 0.001200 NO Predicted change in Energy=-2.560170D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029674 -0.065038 -0.001141 2 6 0 -0.000804 -0.055366 1.510649 3 6 0 1.150861 -0.066607 2.338005 4 6 0 0.988974 -0.054690 3.732298 5 6 0 -0.262773 -0.043614 4.326135 6 6 0 -1.392222 -0.016682 3.518223 7 6 0 -1.250036 -0.014250 2.137242 8 1 0 -2.137353 0.021785 1.515703 9 1 0 -2.381777 0.007680 3.959681 10 1 0 -0.354109 -0.044803 5.405417 11 1 0 1.862127 -0.058847 4.369837 12 6 0 2.543950 -0.068791 1.784381 13 8 0 2.778736 -0.308733 0.614252 14 6 0 3.704817 0.245867 2.716730 15 1 0 3.546525 1.180019 3.259771 16 1 0 3.839738 -0.547600 3.456384 17 1 0 4.607876 0.319238 2.114661 18 6 0 0.165950 -1.465055 -0.650759 19 6 0 -1.053145 -2.355591 -0.389291 20 1 0 -1.228012 -2.508759 0.677688 21 1 0 -1.960877 -1.918486 -0.819156 22 1 0 -0.915237 -3.339450 -0.845263 23 6 0 0.416887 -1.310904 -2.154047 24 1 0 1.324509 -0.733633 -2.343545 25 1 0 0.531719 -2.286034 -2.634499 26 1 0 -0.418760 -0.798222 -2.642345 27 1 0 1.045477 -1.943016 -0.212932 28 1 0 -0.900649 0.388318 -0.361121 29 1 0 0.852671 0.552630 -0.357994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512128 0.000000 3 C 2.593967 1.418089 0.000000 4 C 3.854728 2.432157 1.403711 0.000000 5 C 4.337200 2.827672 2.439581 1.385509 0.000000 6 C 3.796057 2.442928 2.804047 2.391101 1.388921 7 C 2.492573 1.398174 2.409845 2.749365 2.401417 8 H 2.646575 2.137947 3.390626 3.833153 3.378884 9 H 4.637726 3.416250 3.887787 3.378987 2.151069 10 H 5.420200 3.910774 3.416786 2.145529 1.083140 11 H 4.739553 3.412547 2.152742 1.081142 2.125404 12 C 3.083778 2.559470 1.499067 2.492496 3.786667 13 O 2.827620 2.931479 2.383259 3.604164 4.806157 14 C 4.581502 3.908581 2.600724 2.915050 4.291359 15 H 4.954993 4.143567 2.853583 2.879037 4.140672 16 H 5.167585 4.333353 2.951642 2.906191 4.223869 17 H 5.058084 4.663163 3.485643 3.981586 5.361483 18 C 1.549394 2.585868 3.443605 4.677359 5.193628 19 C 2.563160 3.163578 4.187509 5.143140 5.310854 20 H 2.830964 2.866880 3.792070 4.502013 4.507748 21 H 2.840195 3.569466 4.804168 5.735075 5.733473 22 H 3.511008 4.143877 5.011333 5.947246 6.166976 23 C 2.517364 3.896259 4.718636 6.046025 6.637825 24 H 2.758709 4.131745 4.732017 6.122861 6.890590 25 H 3.481300 4.737269 5.480419 6.761959 7.355957 26 H 2.777519 4.239561 5.272841 6.570436 7.010954 27 H 2.145580 2.762002 3.168484 4.374221 5.091402 28 H 1.095728 2.123699 3.420662 4.530233 4.750139 29 H 1.089119 2.142406 2.782225 4.137379 4.851885 6 7 8 9 10 6 C 0.000000 7 C 1.388284 0.000000 8 H 2.137004 1.083946 0.000000 9 H 1.083835 2.145368 2.456211 0.000000 10 H 2.154058 3.388891 4.279517 2.490852 0.000000 11 H 3.364195 3.830408 4.914104 4.264197 2.446288 12 C 4.301439 3.810750 4.689882 5.385218 4.638020 13 O 5.090701 4.317085 5.008971 6.158158 5.730588 14 C 5.166346 4.995402 5.968554 6.216775 4.877336 15 H 5.088233 5.068861 6.057206 6.083504 4.617243 16 H 5.259193 5.284922 6.309997 6.266490 4.651870 17 H 6.171224 5.867440 6.778299 7.235773 5.965140 18 C 4.680395 3.447143 3.494203 5.469554 6.242182 19 C 4.566633 3.450219 3.233639 5.124829 6.277502 20 H 3.782334 2.890217 2.816526 4.293614 5.402426 21 H 4.770019 3.587714 3.040947 5.169580 6.696095 22 H 5.505298 4.479328 4.285513 6.036680 7.088057 23 C 6.092827 4.782792 4.665540 6.851924 7.703437 24 H 6.500383 5.217590 5.239174 7.349610 7.958559 25 H 6.834289 5.577201 5.447399 7.565237 8.393334 26 H 6.285780 4.914273 4.573329 6.934671 8.083210 27 H 4.855374 3.809571 4.120562 5.741253 6.093266 28 H 3.931282 2.554594 2.277334 4.583444 5.808550 29 H 4.515387 3.311937 3.568302 5.422264 5.918627 11 12 13 14 15 11 H 0.000000 12 C 2.673867 0.000000 13 O 3.873891 1.217332 0.000000 14 C 2.494217 1.521808 2.363392 0.000000 15 H 2.367326 2.177489 3.131239 1.092058 0.000000 16 H 2.232538 2.168852 3.043107 1.093106 1.763320 17 H 3.573220 2.125898 2.447719 1.087835 1.782887 18 C 5.482774 3.678905 3.124737 5.175985 5.806630 19 C 6.035159 4.784704 4.458704 6.249253 6.853697 20 H 5.402128 4.626652 4.571451 6.006535 6.562807 21 H 6.708148 5.522068 5.206716 7.020470 7.521293 22 H 6.758208 5.438586 4.996085 6.847423 7.562025 23 C 6.798340 4.645262 3.774408 6.079350 6.731178 24 H 6.768594 4.355322 3.323234 5.677295 6.324285 25 H 7.469342 5.337766 4.417374 6.716750 7.472952 26 H 7.410790 5.376394 4.590098 6.842053 7.380508 27 H 5.021830 3.122082 2.521765 4.521749 5.297948 28 H 5.496803 4.083796 3.869768 5.541099 5.789215 29 H 4.872913 2.799349 2.323130 4.205088 4.553975 16 17 18 19 20 16 H 0.000000 17 H 1.772474 0.000000 18 C 5.586328 5.528286 0.000000 19 C 6.480614 6.743266 1.532192 0.000000 20 H 6.103228 6.642292 2.190255 1.092009 0.000000 21 H 7.335305 7.534135 2.181135 1.095363 1.768065 22 H 6.993453 7.256165 2.172592 1.093118 1.762740 23 C 6.616304 6.200292 1.531864 2.523238 3.487015 24 H 6.324569 5.636013 2.177788 3.478950 4.335237 25 H 7.145908 6.779161 2.177848 2.749108 3.757239 26 H 7.442587 7.010341 2.180130 2.811422 3.821445 27 H 4.818605 4.819353 1.092569 2.146052 2.506396 28 H 6.157967 6.039711 2.157896 2.748288 3.095052 29 H 4.968154 4.502228 2.151359 3.477192 3.843693 21 22 23 24 25 21 H 0.000000 22 H 1.764421 0.000000 23 C 2.793716 2.757258 0.000000 24 H 3.810695 3.748546 1.092213 0.000000 25 H 3.105415 2.530758 1.093115 1.767235 0.000000 26 H 2.637638 3.151799 1.095254 1.769869 1.765519 27 H 3.066965 2.488830 2.136030 2.465761 2.499120 28 H 2.579772 3.759104 2.799614 3.184354 3.791054 29 H 3.772948 4.302466 2.624590 2.412368 3.652876 26 27 28 29 26 H 0.000000 27 H 3.058855 0.000000 28 H 2.616119 3.040475 0.000000 29 H 2.942719 2.507282 1.761005 0.000000 Stoichiometry C12H16O Framework group C1[X(C12H16O)] Deg. of freedom 81 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 1.291839 -0.139048 -0.863974 2 6 0 -0.089806 -0.602632 -0.460643 3 6 0 -1.136950 0.258281 -0.044353 4 6 0 -2.378232 -0.296821 0.304193 5 6 0 -2.608983 -1.662413 0.264851 6 6 0 -1.590133 -2.506587 -0.157540 7 6 0 -0.360483 -1.973111 -0.519059 8 1 0 0.423286 -2.639042 -0.861376 9 1 0 -1.751684 -3.576972 -0.211174 10 1 0 -3.575228 -2.060394 0.549761 11 1 0 -3.182898 0.353250 0.618501 12 6 0 -0.981634 1.747916 0.019411 13 8 0 0.105804 2.291866 -0.039710 14 6 0 -2.227728 2.610613 0.156892 15 1 0 -2.973204 2.369681 -0.603901 16 1 0 -2.695941 2.470028 1.134591 17 1 0 -1.927055 3.651586 0.060161 18 6 0 2.284056 0.078345 0.306011 19 6 0 2.627407 -1.224627 1.035385 20 1 0 1.740404 -1.709669 1.448232 21 1 0 3.117098 -1.936654 0.362302 22 1 0 3.313505 -1.031767 1.864229 23 6 0 3.551598 0.761696 -0.216462 24 1 0 3.317630 1.724170 -0.676714 25 1 0 4.263306 0.940188 0.593792 26 1 0 4.053338 0.140716 -0.966278 27 1 0 1.806789 0.758234 1.015713 28 1 0 1.718165 -0.891609 -1.536669 29 1 0 1.220355 0.793657 -1.421766 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0106594 0.6674591 0.4352023 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 783.4535140148 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 447 RedAO= T EigKep= 1.70D-06 NBF= 447 NBsUse= 445 1.00D-06 EigRej= 8.52D-07 NBFU= 445 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146497/Gau-2730849.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999983 -0.001908 -0.000247 -0.005504 Ang= -0.67 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) = -542.309735172 A.U. after 12 cycles NFock= 12 Conv=0.44D-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 -0.000040684 0.000103770 0.000082476 2 6 0.000048569 0.000047500 -0.000145075 3 6 -0.000195413 -0.000145318 0.000136863 4 6 -0.000052209 0.000065852 0.000022291 5 6 0.000058306 0.000027299 0.000022869 6 6 -0.000025909 -0.000026401 -0.000041580 7 6 -0.000020395 0.000005224 0.000047340 8 1 0.000002088 -0.000008542 -0.000003307 9 1 0.000003402 0.000030066 -0.000006765 10 1 -0.000009560 -0.000028429 -0.000010101 11 1 0.000031935 -0.000036331 -0.000002076 12 6 0.000201179 0.000048587 -0.000119412 13 8 0.000007765 -0.000062188 0.000015031 14 6 -0.000062710 0.000249893 -0.000020815 15 1 0.000030428 -0.000063079 0.000036956 16 1 -0.000006035 -0.000089504 -0.000025126 17 1 -0.000016526 -0.000028334 0.000007991 18 6 -0.000029884 -0.000039298 0.000003920 19 6 0.000061552 -0.000012885 0.000003790 20 1 -0.000014888 0.000022956 0.000009006 21 1 0.000005815 -0.000004660 -0.000005618 22 1 0.000002109 0.000016843 -0.000000968 23 6 0.000004609 0.000005539 -0.000020472 24 1 -0.000001135 -0.000012666 -0.000003779 25 1 -0.000000724 0.000007398 -0.000015117 26 1 0.000007237 0.000006083 0.000016798 27 1 0.000020945 0.000000786 0.000014325 28 1 -0.000017130 -0.000022575 0.000013239 29 1 0.000007264 -0.000057587 -0.000012685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249893 RMS 0.000059069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000185820 RMS 0.000029641 Search for a local minimum. Step number 13 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 6 7 8 9 10 11 12 13 DE= -2.59D-05 DEPred=-2.56D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.73D-01 DXNew= 1.9123D+00 5.2003D-01 Trust test= 1.01D+00 RLast= 1.73D-01 DXMaxT set to 1.14D+00 ITU= 1 1 1 1 1 0 1 1 1 0 1 1 0 Eigenvalues --- 0.00075 0.00200 0.00244 0.00257 0.00529 Eigenvalues --- 0.01136 0.01783 0.02682 0.02711 0.02799 Eigenvalues --- 0.02815 0.02868 0.02874 0.02887 0.02997 Eigenvalues --- 0.03466 0.03707 0.04440 0.04577 0.04973 Eigenvalues --- 0.05311 0.05321 0.05432 0.05447 0.05488 Eigenvalues --- 0.06816 0.07002 0.09630 0.13361 0.14433 Eigenvalues --- 0.15848 0.15880 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16005 0.16011 0.16014 0.16026 Eigenvalues --- 0.16058 0.16211 0.16710 0.17125 0.21457 Eigenvalues --- 0.22010 0.22587 0.22837 0.24746 0.25027 Eigenvalues --- 0.25885 0.28607 0.28662 0.29491 0.29876 Eigenvalues --- 0.30242 0.31998 0.32064 0.32085 0.32121 Eigenvalues --- 0.32125 0.32145 0.32161 0.32170 0.32178 Eigenvalues --- 0.32385 0.32583 0.32881 0.33259 0.33285 Eigenvalues --- 0.33722 0.35171 0.38224 0.46990 0.50797 Eigenvalues --- 0.53607 0.55294 0.56397 0.57185 0.61561 Eigenvalues --- 0.98293 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-3.48194252D-06. 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 9 DidBck=F Rises=F RFO-DIIS coefs: 1.62269 -1.58954 0.82601 -0.79060 1.17535 RFO-DIIS coefs: -0.24391 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00841297 RMS(Int)= 0.00002864 Iteration 2 RMS(Cart)= 0.00004247 RMS(Int)= 0.00000195 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85751 -0.00009 -0.00063 0.00035 -0.00028 2.85723 R2 2.92793 0.00001 -0.00054 0.00089 0.00035 2.92828 R3 2.07062 0.00000 0.00002 -0.00009 -0.00007 2.07055 R4 2.05814 -0.00002 -0.00006 0.00001 -0.00005 2.05809 R5 2.67980 -0.00001 -0.00024 0.00010 -0.00014 2.67966 R6 2.64217 0.00002 -0.00061 0.00061 -0.00000 2.64216 R7 2.65263 0.00000 -0.00023 0.00007 -0.00016 2.65247 R8 2.83283 0.00019 -0.00020 0.00093 0.00073 2.83356 R9 2.61823 -0.00003 -0.00054 0.00044 -0.00009 2.61814 R10 2.04306 0.00003 -0.00002 0.00021 0.00019 2.04325 R11 2.62468 0.00004 -0.00037 0.00039 0.00003 2.62471 R12 2.04684 -0.00001 0.00002 -0.00002 0.00000 2.04684 R13 2.62348 -0.00002 -0.00048 0.00040 -0.00008 2.62340 R14 2.04815 -0.00001 -0.00000 0.00002 0.00001 2.04817 R15 2.04836 -0.00000 0.00014 -0.00009 0.00005 2.04841 R16 2.30042 -0.00000 -0.00021 0.00011 -0.00011 2.30032 R17 2.87580 -0.00003 -0.00056 0.00041 -0.00016 2.87564 R18 2.06369 -0.00004 -0.00035 0.00017 -0.00018 2.06351 R19 2.06567 0.00005 0.00041 -0.00011 0.00030 2.06597 R20 2.05571 -0.00002 -0.00010 0.00005 -0.00005 2.05566 R21 2.89542 -0.00005 -0.00012 -0.00019 -0.00032 2.89511 R22 2.89480 0.00002 0.00009 0.00006 0.00016 2.89496 R23 2.06466 0.00002 0.00012 -0.00001 0.00011 2.06476 R24 2.06360 0.00001 -0.00004 0.00009 0.00005 2.06365 R25 2.06994 -0.00000 0.00008 -0.00006 0.00002 2.06996 R26 2.06569 -0.00001 0.00000 -0.00004 -0.00003 2.06566 R27 2.06398 -0.00001 0.00017 -0.00017 -0.00000 2.06398 R28 2.06569 0.00000 0.00006 -0.00000 0.00006 2.06575 R29 2.06973 -0.00001 -0.00003 -0.00000 -0.00003 2.06970 A1 2.01167 -0.00006 0.00026 -0.00058 -0.00032 2.01135 A2 1.88462 0.00001 0.00007 0.00003 0.00011 1.88473 A3 1.91684 0.00005 -0.00004 0.00035 0.00031 1.91715 A4 1.88682 0.00003 -0.00030 0.00033 0.00002 1.88685 A5 1.88453 -0.00004 -0.00128 0.00075 -0.00053 1.88399 A6 1.87475 0.00001 0.00140 -0.00093 0.00047 1.87522 A7 2.17351 0.00002 0.00001 0.00002 0.00003 2.17354 A8 2.05584 0.00001 0.00027 0.00003 0.00030 2.05614 A9 2.05373 -0.00003 -0.00029 -0.00003 -0.00031 2.05342 A10 2.07806 0.00003 0.00012 0.00025 0.00038 2.07844 A11 2.14035 -0.00005 -0.00028 0.00002 -0.00025 2.14009 A12 2.06465 0.00002 0.00010 -0.00027 -0.00017 2.06448 A13 2.12939 -0.00001 -0.00002 -0.00012 -0.00014 2.12924 A14 2.08582 -0.00002 -0.00053 0.00030 -0.00022 2.08560 A15 2.06796 0.00003 0.00055 -0.00018 0.00037 2.06833 A16 2.07775 -0.00001 -0.00011 0.00003 -0.00008 2.07768 A17 2.09816 0.00001 0.00016 -0.00002 0.00014 2.09829 A18 2.10721 -0.00000 -0.00004 -0.00001 -0.00005 2.10716 A19 2.08906 0.00001 0.00005 0.00002 0.00008 2.08914 A20 2.10129 0.00000 0.00017 -0.00015 0.00002 2.10130 A21 2.09282 -0.00001 -0.00023 0.00013 -0.00010 2.09273 A22 2.13797 0.00001 0.00021 -0.00013 0.00008 2.13805 A23 2.06622 -0.00001 -0.00014 0.00011 -0.00003 2.06619 A24 2.07900 0.00000 -0.00007 0.00002 -0.00005 2.07895 A25 2.13473 0.00002 -0.00002 -0.00005 -0.00007 2.13466 A26 2.07411 -0.00004 0.00027 -0.00071 -0.00044 2.07367 A27 2.07434 0.00002 -0.00025 0.00076 0.00051 2.07485 A28 1.95083 0.00011 0.00168 -0.00036 0.00132 1.95215 A29 1.93759 -0.00012 -0.00253 0.00105 -0.00148 1.93611 A30 1.88401 -0.00001 0.00010 -0.00004 0.00006 1.88407 A31 1.87794 0.00001 -0.00014 0.00017 0.00003 1.87798 A32 1.91543 0.00001 0.00087 -0.00066 0.00022 1.91564 A33 1.89757 0.00000 -0.00000 -0.00018 -0.00018 1.89739 A34 1.96454 -0.00000 0.00073 -0.00073 -0.00000 1.96454 A35 1.91233 -0.00000 -0.00085 0.00087 0.00002 1.91235 A36 1.87347 -0.00000 -0.00065 0.00070 0.00004 1.87352 A37 1.93509 0.00001 -0.00013 0.00016 0.00004 1.93513 A38 1.89427 -0.00000 0.00065 -0.00081 -0.00015 1.89411 A39 1.88116 0.00000 0.00023 -0.00017 0.00006 1.88122 A40 1.95592 -0.00000 -0.00012 0.00009 -0.00003 1.95588 A41 1.93955 -0.00000 0.00022 -0.00042 -0.00020 1.93935 A42 1.93003 -0.00000 -0.00029 0.00039 0.00010 1.93013 A43 1.88254 -0.00000 -0.00025 0.00009 -0.00016 1.88238 A44 1.87709 0.00001 0.00066 -0.00033 0.00033 1.87743 A45 1.87551 -0.00000 -0.00022 0.00019 -0.00003 1.87548 A46 1.93861 0.00001 0.00089 -0.00078 0.00010 1.93871 A47 1.93774 0.00003 -0.00026 0.00061 0.00034 1.93809 A48 1.93867 -0.00002 -0.00007 -0.00020 -0.00027 1.93840 A49 1.88382 -0.00001 -0.00047 0.00035 -0.00012 1.88370 A50 1.88522 0.00000 -0.00034 0.00025 -0.00009 1.88513 A51 1.87734 0.00000 0.00022 -0.00020 0.00003 1.87737 D1 1.46877 -0.00004 -0.00538 -0.00202 -0.00740 1.46137 D2 -1.68867 -0.00003 -0.00415 -0.00120 -0.00535 -1.69402 D3 -2.70327 -0.00004 -0.00554 -0.00196 -0.00750 -2.71077 D4 0.42247 -0.00002 -0.00431 -0.00114 -0.00545 0.41702 D5 -0.66402 0.00001 -0.00385 -0.00286 -0.00671 -0.67073 D6 2.46172 0.00003 -0.00261 -0.00205 -0.00466 2.45706 D7 1.14279 -0.00001 -0.00270 -0.00053 -0.00323 1.13956 D8 -2.97867 -0.00000 -0.00298 -0.00019 -0.00317 -2.98184 D9 -0.94047 -0.00000 -0.00352 0.00045 -0.00307 -0.94354 D10 -0.96716 -0.00000 -0.00275 -0.00043 -0.00318 -0.97034 D11 1.19457 0.00001 -0.00302 -0.00010 -0.00312 1.19145 D12 -3.05042 0.00001 -0.00356 0.00054 -0.00301 -3.05343 D13 -2.99037 -0.00001 -0.00356 0.00010 -0.00346 -2.99383 D14 -0.82864 -0.00001 -0.00384 0.00044 -0.00340 -0.83204 D15 1.20956 -0.00001 -0.00438 0.00108 -0.00330 1.20626 D16 3.14069 0.00001 0.00231 0.00012 0.00242 -3.14007 D17 0.01657 0.00004 0.00511 -0.00040 0.00471 0.02128 D18 0.01493 -0.00000 0.00107 -0.00070 0.00037 0.01530 D19 -3.10919 0.00002 0.00387 -0.00122 0.00266 -3.10654 D20 3.12905 -0.00001 -0.00140 0.00001 -0.00139 3.12765 D21 -0.01364 -0.00001 -0.00110 -0.00024 -0.00134 -0.01498 D22 -0.02729 0.00001 -0.00026 0.00077 0.00052 -0.02677 D23 3.11321 0.00000 0.00005 0.00052 0.00057 3.11378 D24 0.00967 0.00000 -0.00086 0.00003 -0.00083 0.00884 D25 -3.13703 -0.00001 -0.00129 0.00028 -0.00100 -3.13803 D26 3.13456 -0.00002 -0.00353 0.00052 -0.00302 3.13154 D27 -0.01214 -0.00004 -0.00397 0.00078 -0.00319 -0.01533 D28 -0.24292 -0.00003 0.00776 -0.00028 0.00748 -0.23543 D29 2.89400 -0.00001 0.00715 0.00134 0.00849 2.90249 D30 2.91601 -0.00000 0.01055 -0.00079 0.00975 2.92576 D31 -0.23025 0.00002 0.00993 0.00082 0.01076 -0.21950 D32 -0.02276 -0.00000 -0.00022 0.00061 0.00038 -0.02237 D33 3.13065 -0.00001 -0.00040 0.00022 -0.00017 3.13048 D34 3.12389 0.00001 0.00021 0.00036 0.00056 3.12445 D35 -0.00589 0.00000 0.00004 -0.00003 0.00000 -0.00589 D36 0.01067 0.00001 0.00106 -0.00055 0.00051 0.01118 D37 -3.12528 0.00001 0.00068 -0.00024 0.00044 -3.12484 D38 3.14038 0.00002 0.00123 -0.00016 0.00107 3.14145 D39 0.00443 0.00002 0.00086 0.00014 0.00100 0.00544 D40 0.01466 -0.00001 -0.00082 -0.00015 -0.00097 0.01369 D41 -3.12583 -0.00001 -0.00113 0.00011 -0.00102 -3.12685 D42 -3.13255 -0.00001 -0.00045 -0.00045 -0.00090 -3.13345 D43 0.01014 -0.00001 -0.00075 -0.00020 -0.00095 0.00919 D44 -0.91119 0.00003 0.00177 0.00015 0.00191 -0.90927 D45 1.18579 0.00004 0.00099 0.00085 0.00184 1.18762 D46 -3.01924 -0.00004 -0.00042 0.00122 0.00079 -3.01844 D47 2.22590 0.00005 0.00118 0.00171 0.00289 2.22878 D48 -1.96032 0.00006 0.00040 0.00241 0.00281 -1.95751 D49 0.11784 -0.00001 -0.00101 0.00278 0.00176 0.11961 D50 -1.02927 0.00002 0.00269 0.00011 0.00280 -1.02647 D51 1.07840 0.00001 0.00245 -0.00002 0.00243 1.08083 D52 -3.12340 0.00000 0.00213 0.00020 0.00233 -3.12107 D53 3.10485 0.00002 0.00337 -0.00062 0.00275 3.10760 D54 -1.07066 0.00001 0.00312 -0.00074 0.00238 -1.06828 D55 1.01072 0.00000 0.00280 -0.00052 0.00228 1.01300 D56 1.04185 0.00001 0.00276 -0.00001 0.00275 1.04460 D57 -3.13367 -0.00000 0.00252 -0.00013 0.00239 -3.13128 D58 -1.05228 -0.00001 0.00219 0.00009 0.00228 -1.05000 D59 1.03061 0.00000 0.00161 0.00064 0.00225 1.03286 D60 3.12692 0.00001 0.00143 0.00097 0.00240 3.12932 D61 -1.06809 0.00001 0.00149 0.00099 0.00248 -1.06561 D62 -3.07367 0.00000 0.00185 0.00044 0.00228 -3.07139 D63 -0.97737 0.00000 0.00167 0.00077 0.00244 -0.97494 D64 1.11081 0.00001 0.00173 0.00079 0.00251 1.11332 D65 -1.00273 0.00000 0.00271 -0.00056 0.00215 -1.00058 D66 1.09357 0.00001 0.00253 -0.00023 0.00230 1.09588 D67 -3.10143 0.00001 0.00259 -0.00021 0.00238 -3.09905 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.037232 0.001800 NO RMS Displacement 0.008417 0.001200 NO Predicted change in Energy=-1.312526D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026641 -0.062321 -0.002607 2 6 0 -0.003390 -0.051126 1.509033 3 6 0 1.148383 -0.064558 2.336078 4 6 0 0.987362 -0.053868 3.730399 5 6 0 -0.264045 -0.040949 4.324798 6 6 0 -1.393762 -0.011326 3.517331 7 6 0 -1.252227 -0.008713 2.136323 8 1 0 -2.139848 0.028470 1.515241 9 1 0 -2.383106 0.014929 3.959172 10 1 0 -0.355042 -0.043313 5.404108 11 1 0 1.861108 -0.060650 4.367273 12 6 0 2.541580 -0.064930 1.781673 13 8 0 2.775139 -0.293976 0.609176 14 6 0 3.703295 0.236278 2.717269 15 1 0 3.548101 1.163710 3.272398 16 1 0 3.835880 -0.567302 3.446591 17 1 0 4.606436 0.314356 2.115966 18 6 0 0.169464 -1.462757 -0.650357 19 6 0 -1.043147 -2.360223 -0.383472 20 1 0 -1.215289 -2.510326 0.684415 21 1 0 -1.954393 -1.930485 -0.813358 22 1 0 -0.899731 -3.344793 -0.836156 23 6 0 0.414713 -1.309673 -2.154776 24 1 0 1.319400 -0.729122 -2.348247 25 1 0 0.531641 -2.284866 -2.634665 26 1 0 -0.424612 -0.800714 -2.640621 27 1 0 1.053262 -1.934675 -0.214437 28 1 0 -0.905946 0.386034 -0.362878 29 1 0 0.846869 0.558254 -0.360711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511980 0.000000 3 C 2.593792 1.418015 0.000000 4 C 3.854659 2.432296 1.403628 0.000000 5 C 4.337210 2.827822 2.439369 1.385460 0.000000 6 C 3.796065 2.442945 2.803693 2.391017 1.388935 7 C 2.492669 1.398172 2.409554 2.749341 2.401451 8 H 2.646843 2.137949 3.390411 3.833164 3.378915 9 H 4.637731 3.416225 3.887437 3.378924 2.151098 10 H 5.420204 3.910924 3.416657 2.145568 1.083141 11 H 4.739317 3.412621 2.152614 1.081243 2.125669 12 C 3.083599 2.559570 1.499455 2.492639 3.786766 13 O 2.825276 2.930690 2.383518 3.604973 4.806924 14 C 4.583085 3.909214 2.600651 2.913230 4.289615 15 H 4.962811 4.147092 2.853766 2.872219 4.134151 16 H 5.163553 4.331347 2.951039 2.908301 4.225836 17 H 5.060115 4.663952 3.485707 3.979909 5.359736 18 C 1.549580 2.585642 3.439773 4.673858 5.192460 19 C 2.563173 3.161423 4.179573 5.134800 5.306019 20 H 2.829685 2.862928 3.781100 4.490421 4.500565 21 H 2.841100 3.568179 4.798734 5.728991 5.729596 22 H 3.511067 4.141446 5.001778 5.936728 6.160757 23 C 2.517602 3.896441 4.717664 6.044854 6.637414 24 H 2.760050 4.133771 4.734321 6.125043 6.892780 25 H 3.481733 4.737730 5.478907 6.760110 7.355435 26 H 2.776323 4.237799 5.271031 6.568207 7.008573 27 H 2.145817 2.763081 3.164097 4.370756 5.091773 28 H 1.095690 2.123621 3.421647 4.531341 4.750649 29 H 1.089094 2.142481 2.784147 4.139035 4.852543 6 7 8 9 10 6 C 0.000000 7 C 1.388244 0.000000 8 H 2.136958 1.083972 0.000000 9 H 1.083842 2.145280 2.456045 0.000000 10 H 2.154041 3.388887 4.279482 2.490839 0.000000 11 H 3.364375 3.830495 4.914232 4.264459 2.446763 12 C 4.301430 3.810763 4.689934 5.385204 4.638202 13 O 5.090874 4.316623 5.008196 6.158360 5.731687 14 C 5.165404 4.995470 5.969118 6.215754 4.875179 15 H 5.085539 5.070344 6.060456 6.080343 4.608211 16 H 5.259589 5.283717 6.308279 6.267179 4.655133 17 H 6.170273 5.867599 6.779008 7.234692 5.962891 18 C 4.681874 3.449788 3.499499 5.472379 6.240711 19 C 4.566893 3.452923 3.242486 5.127904 6.271973 20 H 3.781834 2.892658 2.826759 4.297063 5.394598 21 H 4.769942 3.589828 3.048651 5.171603 6.691504 22 H 5.505353 4.482110 4.294864 6.040141 7.080773 23 C 6.093365 4.783798 4.667487 6.852936 7.702787 24 H 6.502422 5.219543 5.240886 7.351578 7.960722 25 H 6.835439 5.579014 5.450697 7.567266 8.392416 26 H 6.283531 4.912373 4.571736 6.932406 8.080604 27 H 4.859351 3.814536 4.128156 5.747051 6.093326 28 H 3.930889 2.553771 2.275456 4.582559 5.809128 29 H 4.514871 3.311018 3.566559 5.421193 5.919426 11 12 13 14 15 11 H 0.000000 12 C 2.673647 0.000000 13 O 3.874686 1.217276 0.000000 14 C 2.490850 1.521725 2.363620 0.000000 15 H 2.354517 2.178279 3.132901 1.091963 0.000000 16 H 2.236980 2.167842 3.041513 1.093266 1.763395 17 H 3.570131 2.125850 2.448292 1.087807 1.782922 18 C 5.477607 3.673639 3.121220 5.168712 5.805301 19 C 6.024310 4.775614 4.453542 6.235793 6.845659 20 H 5.387818 4.614976 4.565237 5.989057 6.548747 21 H 6.700244 5.516181 5.202907 7.012105 7.519633 22 H 6.744146 5.427076 4.990104 6.829257 7.549173 23 C 6.796268 4.644199 3.773948 6.077957 6.737207 24 H 6.770415 4.357880 3.324888 5.681056 6.335738 25 H 7.466041 5.335918 4.418080 6.712582 7.475634 26 H 7.408292 5.375533 4.588722 6.842656 7.389533 27 H 5.015641 3.113759 2.516961 4.508948 5.289823 28 H 5.498223 4.085084 3.867518 5.545704 5.801599 29 H 4.874993 2.801823 2.320604 4.211507 4.567571 16 17 18 19 20 16 H 0.000000 17 H 1.772467 0.000000 18 C 5.570407 5.522445 0.000000 19 C 6.456691 6.731890 1.532024 0.000000 20 H 6.076123 6.627266 2.190104 1.092037 0.000000 21 H 7.316604 7.527597 2.180850 1.095375 1.767996 22 H 6.962930 7.240323 2.172501 1.093101 1.762965 23 C 6.605363 6.200585 1.531947 2.523199 3.487045 24 H 6.319731 5.641157 2.177936 3.478859 4.335248 25 H 7.130897 6.777050 2.178191 2.748365 3.757511 26 H 7.433735 7.012841 2.179995 2.812361 3.821493 27 H 4.797478 4.807699 1.092626 2.145832 2.507116 28 H 6.156771 6.044515 2.158050 2.749759 3.095386 29 H 4.969568 4.508631 2.151107 3.477095 3.842001 21 22 23 24 25 21 H 0.000000 22 H 1.764397 0.000000 23 C 2.792396 2.758304 0.000000 24 H 3.810102 3.748693 1.092213 0.000000 25 H 3.102114 2.531187 1.093146 1.767184 0.000000 26 H 2.637329 3.155023 1.095240 1.769798 1.765549 27 H 3.066710 2.487800 2.136186 2.465225 2.500445 28 H 2.582331 3.760731 2.798296 3.183933 3.789641 29 H 3.774359 4.302376 2.625754 2.414731 3.654254 26 27 28 29 26 H 0.000000 27 H 3.058814 0.000000 28 H 2.613076 3.040760 0.000000 29 H 2.943034 2.505731 1.761257 0.000000 Stoichiometry C12H16O Framework group C1[X(C12H16O)] Deg. of freedom 81 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 1.292545 -0.145357 -0.865091 2 6 0 -0.090888 -0.604139 -0.462953 3 6 0 -1.134672 0.260083 -0.045339 4 6 0 -2.377422 -0.290501 0.304810 5 6 0 -2.613228 -1.655162 0.264873 6 6 0 -1.597924 -2.502724 -0.159317 7 6 0 -0.366602 -1.973610 -0.521400 8 1 0 0.414596 -2.642352 -0.864199 9 1 0 -1.763508 -3.572454 -0.213866 10 1 0 -3.580373 -2.049955 0.551167 11 1 0 -3.178987 0.362650 0.620998 12 6 0 -0.974986 1.749770 0.015467 13 8 0 0.113131 2.290858 -0.055138 14 6 0 -2.217682 2.615034 0.166035 15 1 0 -2.973592 2.374725 -0.584455 16 1 0 -2.673185 2.476463 1.150182 17 1 0 -1.916210 3.655274 0.064350 18 6 0 2.282065 0.075730 0.306731 19 6 0 2.617183 -1.223541 1.046115 20 1 0 1.726313 -1.703198 1.456997 21 1 0 3.108059 -1.941314 0.380016 22 1 0 3.299588 -1.027774 1.877300 23 6 0 3.554379 0.749909 -0.216302 24 1 0 3.326560 1.711281 -0.681909 25 1 0 4.265511 0.928782 0.594415 26 1 0 4.054218 0.122491 -0.961995 27 1 0 1.805507 0.762534 1.010311 28 1 0 1.719146 -0.902042 -1.532905 29 1 0 1.224706 0.785073 -1.427075 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0106140 0.6677579 0.4357140 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 783.5670182580 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 447 RedAO= T EigKep= 1.70D-06 NBF= 447 NBsUse= 445 1.00D-06 EigRej= 8.56D-07 NBFU= 445 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146497/Gau-2730849.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 0.000570 0.000160 0.001387 Ang= 0.17 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) = -542.309735345 A.U. after 10 cycles NFock= 10 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 -0.000048440 0.000003941 -0.000012289 2 6 0.000031670 -0.000044580 -0.000056564 3 6 0.000107838 0.000007606 -0.000013507 4 6 -0.000022919 0.000006825 0.000071537 5 6 0.000023653 -0.000009784 0.000057008 6 6 -0.000033342 -0.000005939 -0.000009777 7 6 -0.000057987 0.000026472 -0.000037735 8 1 0.000008792 -0.000010188 -0.000001233 9 1 0.000009690 0.000004911 -0.000002957 10 1 -0.000004437 -0.000003305 -0.000009799 11 1 -0.000077064 -0.000011367 -0.000016104 12 6 -0.000097475 -0.000019685 0.000043288 13 8 0.000174297 -0.000019956 0.000019571 14 6 0.000030250 0.000104401 -0.000025141 15 1 0.000022103 -0.000029876 -0.000005079 16 1 0.000012002 -0.000017799 -0.000045934 17 1 0.000002299 -0.000009171 -0.000002317 18 6 0.000027902 -0.000026824 0.000012674 19 6 -0.000041950 0.000016585 0.000002628 20 1 -0.000003932 -0.000001987 -0.000012543 21 1 -0.000007841 -0.000015846 0.000005058 22 1 0.000000122 0.000006962 0.000004414 23 6 0.000010821 0.000028334 0.000011777 24 1 -0.000001078 0.000004008 0.000007745 25 1 -0.000003923 0.000012863 0.000020623 26 1 0.000000944 -0.000004837 -0.000001621 27 1 -0.000017975 0.000030765 -0.000006713 28 1 -0.000027419 -0.000015937 0.000005234 29 1 -0.000016602 -0.000006594 -0.000002242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174297 RMS 0.000035852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000245109 RMS 0.000047036 Search for a local minimum. Step number 14 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -1.73D-07 DEPred=-1.31D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 2.96D-02 DXMaxT set to 1.14D+00 ITU= 0 1 1 1 1 1 0 1 1 1 0 1 1 0 Eigenvalues --- 0.00073 0.00218 0.00256 0.00266 0.00398 Eigenvalues --- 0.01162 0.01775 0.02528 0.02684 0.02799 Eigenvalues --- 0.02816 0.02855 0.02875 0.02883 0.03025 Eigenvalues --- 0.03473 0.03601 0.04575 0.04669 0.04993 Eigenvalues --- 0.05315 0.05326 0.05430 0.05448 0.05491 Eigenvalues --- 0.06686 0.06965 0.09569 0.13388 0.14523 Eigenvalues --- 0.15845 0.15902 0.15931 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16008 0.16010 0.16019 Eigenvalues --- 0.16113 0.16140 0.16696 0.17129 0.21030 Eigenvalues --- 0.22003 0.22593 0.23043 0.24763 0.25026 Eigenvalues --- 0.26316 0.28660 0.28740 0.29451 0.30014 Eigenvalues --- 0.30288 0.31986 0.32019 0.32084 0.32119 Eigenvalues --- 0.32131 0.32142 0.32163 0.32170 0.32183 Eigenvalues --- 0.32399 0.32678 0.32870 0.33259 0.33283 Eigenvalues --- 0.33603 0.35882 0.39123 0.45272 0.50493 Eigenvalues --- 0.54397 0.56282 0.56559 0.57305 0.61193 Eigenvalues --- 0.98373 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-4.74812493D-06. 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=F Rises=F RFO-DIIS coefs: 0.98563 0.61042 -1.35035 0.58476 0.34461 RFO-DIIS coefs: -0.24223 0.06715 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01245376 RMS(Int)= 0.00006180 Iteration 2 RMS(Cart)= 0.00011075 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85723 -0.00004 -0.00021 -0.00002 -0.00023 2.85699 R2 2.92828 -0.00007 -0.00002 -0.00003 -0.00004 2.92824 R3 2.07055 0.00002 0.00007 -0.00004 0.00004 2.07059 R4 2.05809 -0.00002 0.00004 0.00002 0.00006 2.05815 R5 2.67966 0.00018 -0.00019 0.00007 -0.00012 2.67954 R6 2.64216 0.00003 -0.00004 0.00014 0.00010 2.64227 R7 2.65247 0.00011 -0.00006 0.00011 0.00005 2.65252 R8 2.83356 0.00014 0.00044 -0.00050 -0.00006 2.83350 R9 2.61814 0.00001 -0.00014 0.00013 -0.00001 2.61812 R10 2.04325 -0.00007 0.00010 -0.00012 -0.00001 2.04324 R11 2.62471 0.00001 0.00005 0.00008 0.00013 2.62484 R12 2.04684 -0.00001 -0.00000 -0.00003 -0.00003 2.04681 R13 2.62340 -0.00001 -0.00011 0.00008 -0.00003 2.62337 R14 2.04817 -0.00001 -0.00001 -0.00002 -0.00003 2.04813 R15 2.04841 -0.00001 0.00003 -0.00006 -0.00003 2.04838 R16 2.30032 0.00002 -0.00021 0.00022 0.00000 2.30032 R17 2.87564 0.00001 -0.00046 0.00040 -0.00006 2.87558 R18 2.06351 -0.00003 -0.00018 -0.00006 -0.00024 2.06327 R19 2.06597 -0.00002 0.00023 -0.00010 0.00013 2.06610 R20 2.05566 0.00000 -0.00006 0.00008 0.00003 2.05568 R21 2.89511 0.00004 -0.00002 0.00003 0.00001 2.89511 R22 2.89496 -0.00003 -0.00000 -0.00001 -0.00001 2.89495 R23 2.06476 -0.00003 -0.00003 -0.00005 -0.00008 2.06468 R24 2.06365 -0.00001 -0.00006 0.00002 -0.00004 2.06361 R25 2.06996 -0.00000 0.00007 -0.00008 -0.00001 2.06995 R26 2.06566 -0.00001 -0.00002 -0.00001 -0.00003 2.06563 R27 2.06398 -0.00000 0.00008 -0.00009 -0.00001 2.06398 R28 2.06575 -0.00002 -0.00001 -0.00004 -0.00005 2.06569 R29 2.06970 -0.00000 0.00002 -0.00003 -0.00001 2.06969 A1 2.01135 -0.00001 0.00027 -0.00032 -0.00004 2.01131 A2 1.88473 0.00001 0.00037 -0.00032 0.00005 1.88477 A3 1.91715 0.00000 0.00003 0.00017 0.00020 1.91736 A4 1.88685 -0.00002 -0.00006 0.00014 0.00008 1.88693 A5 1.88399 0.00002 -0.00109 0.00083 -0.00026 1.88374 A6 1.87522 0.00000 0.00051 -0.00054 -0.00003 1.87519 A7 2.17354 0.00019 -0.00013 0.00001 -0.00012 2.17342 A8 2.05614 -0.00022 0.00040 -0.00031 0.00009 2.05623 A9 2.05342 0.00003 -0.00029 0.00031 0.00002 2.05344 A10 2.07844 -0.00013 0.00043 -0.00033 0.00011 2.07855 A11 2.14009 0.00014 -0.00040 0.00011 -0.00029 2.13981 A12 2.06448 -0.00001 -0.00004 0.00023 0.00019 2.06467 A13 2.12924 0.00007 -0.00026 0.00014 -0.00012 2.12913 A14 2.08560 -0.00000 -0.00029 0.00022 -0.00008 2.08552 A15 2.06833 -0.00007 0.00055 -0.00036 0.00019 2.06852 A16 2.07768 0.00001 -0.00007 0.00007 0.00001 2.07768 A17 2.09829 0.00000 0.00008 -0.00004 0.00005 2.09834 A18 2.10716 -0.00001 -0.00002 -0.00003 -0.00005 2.10711 A19 2.08914 -0.00000 0.00014 -0.00009 0.00006 2.08919 A20 2.10130 -0.00000 -0.00002 -0.00002 -0.00004 2.10126 A21 2.09273 0.00000 -0.00012 0.00011 -0.00001 2.09271 A22 2.13805 0.00003 -0.00001 -0.00010 -0.00011 2.13794 A23 2.06619 -0.00002 -0.00007 0.00013 0.00006 2.06625 A24 2.07895 -0.00001 0.00008 -0.00003 0.00005 2.07900 A25 2.13466 0.00015 -0.00021 0.00022 0.00002 2.13468 A26 2.07367 0.00010 -0.00044 0.00035 -0.00009 2.07358 A27 2.07485 -0.00025 0.00065 -0.00057 0.00008 2.07492 A28 1.95215 0.00005 0.00078 0.00042 0.00121 1.95336 A29 1.93611 -0.00004 -0.00152 0.00016 -0.00137 1.93475 A30 1.88407 -0.00001 0.00018 -0.00010 0.00009 1.88416 A31 1.87798 0.00001 -0.00016 0.00029 0.00013 1.87811 A32 1.91564 -0.00000 0.00153 -0.00050 0.00103 1.91667 A33 1.89739 -0.00001 -0.00084 -0.00030 -0.00113 1.89626 A34 1.96454 -0.00000 0.00069 -0.00043 0.00026 1.96480 A35 1.91235 -0.00003 -0.00075 0.00052 -0.00023 1.91212 A36 1.87352 0.00000 -0.00081 0.00034 -0.00047 1.87305 A37 1.93513 0.00002 -0.00009 0.00009 -0.00001 1.93512 A38 1.89411 0.00001 0.00070 -0.00044 0.00026 1.89437 A39 1.88122 -0.00000 0.00025 -0.00008 0.00017 1.88139 A40 1.95588 0.00001 0.00006 0.00003 0.00009 1.95597 A41 1.93935 0.00003 0.00025 -0.00007 0.00018 1.93953 A42 1.93013 -0.00001 -0.00031 0.00016 -0.00015 1.92998 A43 1.88238 -0.00001 0.00001 0.00001 0.00001 1.88239 A44 1.87743 -0.00000 0.00013 -0.00021 -0.00008 1.87735 A45 1.87548 -0.00001 -0.00014 0.00008 -0.00006 1.87541 A46 1.93871 -0.00001 0.00030 -0.00025 0.00005 1.93877 A47 1.93809 -0.00002 -0.00023 0.00013 -0.00010 1.93798 A48 1.93840 0.00001 0.00007 0.00000 0.00007 1.93847 A49 1.88370 0.00001 -0.00016 0.00010 -0.00006 1.88363 A50 1.88513 0.00000 -0.00006 0.00010 0.00004 1.88516 A51 1.87737 0.00000 0.00008 -0.00007 0.00001 1.87738 D1 1.46137 0.00003 0.00761 0.00069 0.00830 1.46967 D2 -1.69402 0.00002 0.00599 0.00097 0.00696 -1.68706 D3 -2.71077 0.00000 0.00798 0.00042 0.00841 -2.70236 D4 0.41702 -0.00001 0.00637 0.00070 0.00707 0.42410 D5 -0.67073 0.00002 0.00882 -0.00031 0.00851 -0.66222 D6 2.45706 0.00000 0.00721 -0.00003 0.00718 2.46424 D7 1.13956 0.00000 0.00172 -0.00024 0.00149 1.14104 D8 -2.98184 0.00001 0.00154 -0.00004 0.00149 -2.98034 D9 -0.94354 -0.00001 0.00098 0.00034 0.00132 -0.94222 D10 -0.97034 0.00002 0.00111 0.00028 0.00139 -0.96895 D11 1.19145 0.00002 0.00093 0.00048 0.00140 1.19286 D12 -3.05343 0.00001 0.00037 0.00085 0.00122 -3.05221 D13 -2.99383 0.00001 0.00111 0.00040 0.00152 -2.99231 D14 -0.83204 0.00002 0.00093 0.00060 0.00153 -0.83051 D15 1.20626 0.00000 0.00037 0.00098 0.00135 1.20761 D16 -3.14007 -0.00001 -0.00090 0.00013 -0.00077 -3.14084 D17 0.02128 0.00000 -0.00069 -0.00066 -0.00136 0.01992 D18 0.01530 0.00001 0.00071 -0.00014 0.00057 0.01587 D19 -3.10654 0.00002 0.00091 -0.00094 -0.00002 -3.10656 D20 3.12765 0.00000 -0.00020 0.00009 -0.00011 3.12754 D21 -0.01498 0.00001 -0.00002 0.00011 0.00010 -0.01488 D22 -0.02677 -0.00001 -0.00170 0.00035 -0.00135 -0.02813 D23 3.11378 -0.00000 -0.00152 0.00037 -0.00115 3.11263 D24 0.00884 -0.00000 0.00106 -0.00022 0.00083 0.00967 D25 -3.13803 -0.00001 -0.00003 -0.00024 -0.00027 -3.13830 D26 3.13154 -0.00001 0.00086 0.00054 0.00139 3.13293 D27 -0.01533 -0.00001 -0.00023 0.00052 0.00029 -0.01504 D28 -0.23543 -0.00003 -0.02188 0.00116 -0.02072 -0.25616 D29 2.90249 -0.00003 -0.02169 0.00136 -0.02032 2.88217 D30 2.92576 -0.00002 -0.02168 0.00038 -0.02131 2.90446 D31 -0.21950 -0.00002 -0.02149 0.00058 -0.02091 -0.24040 D32 -0.02237 -0.00001 -0.00186 0.00039 -0.00147 -0.02384 D33 3.13048 -0.00000 -0.00134 0.00024 -0.00109 3.12939 D34 3.12445 -0.00000 -0.00079 0.00041 -0.00038 3.12407 D35 -0.00589 0.00000 -0.00026 0.00026 0.00000 -0.00588 D36 0.01118 0.00001 0.00087 -0.00019 0.00068 0.01186 D37 -3.12484 0.00001 0.00112 -0.00018 0.00094 -3.12390 D38 3.14145 0.00000 0.00035 -0.00004 0.00031 -3.14143 D39 0.00544 0.00000 0.00059 -0.00003 0.00056 0.00600 D40 0.01369 0.00000 0.00093 -0.00019 0.00074 0.01443 D41 -3.12685 -0.00001 0.00074 -0.00021 0.00053 -3.12632 D42 -3.13345 0.00000 0.00068 -0.00020 0.00048 -3.13297 D43 0.00919 -0.00001 0.00050 -0.00022 0.00027 0.00947 D44 -0.90927 0.00001 0.01607 0.00022 0.01628 -0.89299 D45 1.18762 0.00004 0.01534 0.00098 0.01632 1.20395 D46 -3.01844 -0.00001 0.01356 0.00065 0.01420 -3.00424 D47 2.22878 0.00001 0.01625 0.00042 0.01667 2.24545 D48 -1.95751 0.00003 0.01553 0.00118 0.01671 -1.94080 D49 0.11961 -0.00001 0.01374 0.00085 0.01459 0.13420 D50 -1.02647 -0.00001 -0.00012 0.00009 -0.00003 -1.02651 D51 1.08083 -0.00001 0.00010 0.00006 0.00017 1.08100 D52 -3.12107 -0.00001 -0.00011 0.00022 0.00010 -3.12097 D53 3.10760 0.00001 0.00042 -0.00035 0.00007 3.10767 D54 -1.06828 0.00001 0.00065 -0.00037 0.00028 -1.06800 D55 1.01300 0.00002 0.00043 -0.00022 0.00021 1.01321 D56 1.04460 -0.00001 -0.00025 -0.00004 -0.00029 1.04431 D57 -3.13128 -0.00000 -0.00002 -0.00006 -0.00008 -3.13136 D58 -1.05000 -0.00000 -0.00024 0.00009 -0.00015 -1.05015 D59 1.03286 -0.00000 -0.00014 0.00015 0.00000 1.03286 D60 3.12932 -0.00000 -0.00030 0.00019 -0.00011 3.12920 D61 -1.06561 -0.00001 -0.00031 0.00019 -0.00012 -1.06573 D62 -3.07139 -0.00001 0.00014 0.00003 0.00017 -3.07122 D63 -0.97494 -0.00001 -0.00002 0.00007 0.00006 -0.97488 D64 1.11332 -0.00001 -0.00003 0.00007 0.00004 1.11337 D65 -1.00058 0.00001 0.00108 -0.00050 0.00058 -1.00000 D66 1.09588 0.00001 0.00093 -0.00046 0.00047 1.09634 D67 -3.09905 0.00001 0.00092 -0.00046 0.00046 -3.09859 Item Value Threshold Converged? Maximum Force 0.000245 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.052629 0.001800 NO RMS Displacement 0.012446 0.001200 NO Predicted change in Energy=-2.295013D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033057 -0.065350 -0.001233 2 6 0 0.000986 -0.055860 1.510252 3 6 0 1.151690 -0.070318 2.338659 4 6 0 0.989119 -0.060254 3.732832 5 6 0 -0.263013 -0.047960 4.325698 6 6 0 -1.391779 -0.016558 3.516849 7 6 0 -1.248636 -0.012407 2.136028 8 1 0 -2.135439 0.026658 1.513924 9 1 0 -2.381600 0.010132 3.957551 10 1 0 -0.355391 -0.051822 5.404868 11 1 0 1.862192 -0.068077 4.370605 12 6 0 2.545370 -0.071880 1.785560 13 8 0 2.781644 -0.321826 0.617883 14 6 0 3.704033 0.254635 2.716386 15 1 0 3.535876 1.182665 3.266469 16 1 0 3.850552 -0.542736 3.449948 17 1 0 4.604806 0.341765 2.112755 18 6 0 0.165065 -1.466102 -0.650540 19 6 0 -1.056135 -2.353285 -0.388456 20 1 0 -1.232686 -2.503542 0.678665 21 1 0 -1.962415 -1.915158 -0.820355 22 1 0 -0.919886 -3.338378 -0.842181 23 6 0 0.415837 -1.312817 -2.154026 24 1 0 1.326211 -0.740100 -2.344119 25 1 0 0.525445 -2.288273 -2.635041 26 1 0 -0.417566 -0.795698 -2.641435 27 1 0 1.043523 -1.946052 -0.212712 28 1 0 -0.895184 0.391369 -0.362281 29 1 0 0.859061 0.548594 -0.357590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511855 0.000000 3 C 2.593542 1.417952 0.000000 4 C 3.854519 2.432342 1.403655 0.000000 5 C 4.337083 2.827807 2.439305 1.385452 0.000000 6 C 3.795977 2.442902 2.803616 2.391074 1.389005 7 C 2.492675 1.398227 2.409560 2.749476 2.401535 8 H 2.646988 2.138021 3.390400 3.833271 3.378997 9 H 4.637697 3.416188 3.887341 3.378935 2.151120 10 H 5.420056 3.910889 3.416618 2.145573 1.083124 11 H 4.739062 3.412603 2.152585 1.081237 2.125775 12 C 3.082919 2.559286 1.499421 2.492773 3.786805 13 O 2.829101 2.932426 2.383500 3.603397 4.805500 14 C 4.578636 3.906882 2.600524 2.916003 4.291725 15 H 4.950269 4.136870 2.848708 2.871988 4.131339 16 H 5.168347 4.338045 2.956687 2.915581 4.234756 17 H 5.053273 4.660072 3.484946 3.982393 5.361405 18 C 1.549558 2.585484 3.443393 4.676475 5.192044 19 C 2.563382 3.162398 4.186119 5.140629 5.307241 20 H 2.830043 2.864373 3.789645 4.498223 4.502332 21 H 2.841594 3.569826 4.804212 5.734433 5.732037 22 H 3.511125 4.142085 5.008931 5.943158 6.161599 23 C 2.517381 3.896021 4.719057 6.045879 6.636830 24 H 2.759828 4.132867 4.733653 6.124145 6.891382 25 H 3.481491 4.737318 5.481715 6.762312 7.354764 26 H 2.776172 4.237812 5.271629 6.568935 7.008847 27 H 2.145414 2.761941 3.168528 4.373386 5.089887 28 H 1.095710 2.123562 3.420223 4.530398 4.750768 29 H 1.089128 2.142543 2.781805 4.137531 4.852640 6 7 8 9 10 6 C 0.000000 7 C 1.388227 0.000000 8 H 2.136962 1.083955 0.000000 9 H 1.083824 2.145241 2.456049 0.000000 10 H 2.154056 3.388916 4.279506 2.490800 0.000000 11 H 3.364504 3.830625 4.914332 4.264564 2.446966 12 C 4.301345 3.810623 4.689720 5.385100 4.638341 13 O 5.090644 4.317830 5.010193 6.158138 5.729670 14 C 5.165423 4.993702 5.966350 6.215722 4.878604 15 H 5.077658 5.059412 6.047444 6.071981 4.608543 16 H 5.269097 5.292386 6.317000 6.277184 4.663976 17 H 6.169190 5.864193 6.774127 7.233472 5.966278 18 C 4.678897 3.446265 3.493646 5.468022 6.240114 19 C 4.563371 3.448157 3.232349 5.121560 6.272988 20 H 3.776995 2.886159 2.813278 4.288316 5.396070 21 H 4.768820 3.587498 3.041290 5.168253 6.693874 22 H 5.500756 4.476593 4.283955 6.032127 7.081365 23 C 6.091518 4.781851 4.664447 6.850344 7.702063 24 H 6.500918 5.218342 5.239794 7.349949 7.959166 25 H 6.832437 5.575844 5.445468 7.562793 8.391527 26 H 6.283360 4.912064 4.571036 6.932056 8.080854 27 H 4.854201 3.809141 4.120517 5.740140 6.091163 28 H 3.932005 2.555291 2.278463 4.584291 5.809286 29 H 4.516299 3.312890 3.569596 5.423307 5.919571 11 12 13 14 15 11 H 0.000000 12 C 2.673799 0.000000 13 O 3.872041 1.217279 0.000000 14 C 2.496590 1.521693 2.363647 0.000000 15 H 2.363195 2.179009 3.138052 1.091837 0.000000 16 H 2.241983 2.166885 3.035121 1.093335 1.763433 17 H 3.576001 2.125896 2.449268 1.087821 1.783474 18 C 5.481479 3.680257 3.124860 5.178940 5.807004 19 C 6.032203 4.785603 4.457364 6.253039 6.851860 20 H 5.398165 4.627300 4.569291 6.010911 6.559271 21 H 6.707115 5.523458 5.207046 7.023188 7.518633 22 H 6.753367 5.439028 4.993264 6.852282 7.561392 23 C 6.797950 4.647060 3.776583 6.081945 6.733783 24 H 6.769521 4.357421 3.326664 5.679106 6.329166 25 H 7.469621 5.341742 4.420279 6.723658 7.479167 26 H 7.409145 5.375982 4.591584 6.840835 7.378817 27 H 5.020339 3.124284 2.519734 4.527798 5.301452 28 H 5.496765 4.082307 3.871489 5.536216 5.781718 29 H 4.872616 2.796734 2.324974 4.198763 4.549856 16 17 18 19 20 16 H 0.000000 17 H 1.771815 0.000000 18 C 5.590118 5.533126 0.000000 19 C 6.487450 6.750230 1.532029 0.000000 20 H 6.112617 6.650466 2.190154 1.092013 0.000000 21 H 7.342316 7.538250 2.180976 1.095370 1.767982 22 H 6.999647 7.266176 2.172386 1.093086 1.762886 23 C 6.617765 6.204073 1.531944 2.523195 3.487060 24 H 6.323168 5.637671 2.177969 3.478873 4.335309 25 H 7.150547 6.789688 2.178092 2.748230 3.757394 26 H 7.442161 7.008591 2.180038 2.812430 3.821546 27 H 4.823254 4.829559 1.092581 2.145994 2.507285 28 H 6.158543 6.031430 2.158106 2.749494 3.094832 29 H 4.963604 4.491769 2.150919 3.477044 3.842494 21 22 23 24 25 21 H 0.000000 22 H 1.764341 0.000000 23 C 2.792413 2.758258 0.000000 24 H 3.810207 3.748575 1.092210 0.000000 25 H 3.101894 2.531017 1.093117 1.767117 0.000000 26 H 2.637438 3.155133 1.095235 1.769815 1.765529 27 H 3.066895 2.487926 2.136276 2.465183 2.500640 28 H 2.582417 3.760575 2.798817 3.184729 3.790001 29 H 3.774248 4.302096 2.624591 2.413558 3.653204 26 27 28 29 26 H 0.000000 27 H 3.058887 0.000000 28 H 2.613769 3.040475 0.000000 29 H 2.941571 2.505648 1.761282 0.000000 Stoichiometry C12H16O Framework group C1[X(C12H16O)] Deg. of freedom 81 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 1.291254 -0.134763 -0.864508 2 6 0 -0.089152 -0.601243 -0.461294 3 6 0 -1.136992 0.257144 -0.042018 4 6 0 -2.376817 -0.300011 0.308211 5 6 0 -2.605442 -1.665867 0.267647 6 6 0 -1.586333 -2.507758 -0.158935 7 6 0 -0.358180 -1.972003 -0.521952 8 1 0 0.425793 -2.636266 -0.867061 9 1 0 -1.746653 -3.578201 -0.214821 10 1 0 -3.570066 -2.066014 0.554944 11 1 0 -3.181280 0.348827 0.625891 12 6 0 -0.984151 1.747419 0.021104 13 8 0 0.103140 2.292566 -0.027687 14 6 0 -2.232898 2.607937 0.146359 15 1 0 -2.980138 2.354145 -0.608180 16 1 0 -2.697157 2.479583 1.127874 17 1 0 -1.935597 3.648465 0.035597 18 6 0 2.284213 0.079742 0.305599 19 6 0 2.627917 -1.224656 1.031907 20 1 0 1.740838 -1.712041 1.441834 21 1 0 3.119602 -1.934227 0.357674 22 1 0 3.312513 -1.033192 1.862274 23 6 0 3.551506 0.764232 -0.216220 24 1 0 3.317738 1.728833 -0.672092 25 1 0 4.264933 0.938822 0.593375 26 1 0 4.051210 0.145859 -0.969515 27 1 0 1.807051 0.758080 1.016870 28 1 0 1.717851 -0.884450 -1.540204 29 1 0 1.218685 0.800217 -1.418355 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0106921 0.6675941 0.4352296 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 783.4721480783 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 447 RedAO= T EigKep= 1.71D-06 NBF= 447 NBsUse= 445 1.00D-06 EigRej= 8.52D-07 NBFU= 445 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146497/Gau-2730849.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999998 -0.000797 -0.000174 -0.001943 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) = -542.309737810 A.U. after 10 cycles NFock= 10 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 -0.000010980 -0.000000375 -0.000018499 2 6 0.000038720 -0.000032633 0.000018686 3 6 -0.000009764 0.000027380 -0.000011890 4 6 0.000018813 -0.000000740 -0.000004979 5 6 0.000002747 -0.000004879 0.000015206 6 6 -0.000010155 -0.000004802 -0.000005630 7 6 -0.000028007 0.000012663 -0.000000839 8 1 0.000002371 -0.000001956 -0.000000959 9 1 0.000000165 0.000001410 0.000003876 10 1 -0.000000506 0.000001615 0.000001693 11 1 -0.000008711 -0.000001430 0.000004147 12 6 -0.000014396 -0.000028018 -0.000012309 13 8 0.000020819 0.000011189 0.000022435 14 6 -0.000015635 0.000031262 0.000016324 15 1 0.000010144 -0.000006105 -0.000004828 16 1 0.000002033 -0.000016241 -0.000011886 17 1 0.000008637 0.000002783 -0.000001137 18 6 0.000016751 -0.000006936 -0.000002588 19 6 -0.000014950 0.000004370 -0.000003455 20 1 0.000004055 -0.000007726 -0.000007248 21 1 -0.000005978 0.000000353 -0.000002245 22 1 -0.000000218 -0.000003027 0.000002274 23 6 0.000007125 0.000001377 0.000010485 24 1 0.000000583 0.000006024 0.000010204 25 1 -0.000002695 -0.000000349 0.000004447 26 1 -0.000002962 -0.000001519 -0.000002414 27 1 0.000000332 0.000003881 -0.000004448 28 1 0.000000674 0.000001852 -0.000010891 29 1 -0.000009014 0.000010580 -0.000003533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038720 RMS 0.000011779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029246 RMS 0.000008239 Search for a local minimum. Step number 15 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 6 7 8 9 10 11 12 13 14 15 DE= -2.47D-06 DEPred=-2.30D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 6.03D-02 DXNew= 1.9123D+00 1.8100D-01 Trust test= 1.07D+00 RLast= 6.03D-02 DXMaxT set to 1.14D+00 ITU= 1 0 1 1 1 1 1 0 1 1 1 0 1 1 0 Eigenvalues --- 0.00088 0.00209 0.00257 0.00270 0.00367 Eigenvalues --- 0.01150 0.01780 0.02471 0.02699 0.02799 Eigenvalues --- 0.02816 0.02854 0.02875 0.02883 0.02986 Eigenvalues --- 0.03470 0.03597 0.04475 0.04583 0.04978 Eigenvalues --- 0.05323 0.05344 0.05429 0.05449 0.05491 Eigenvalues --- 0.06605 0.06980 0.09587 0.13384 0.14391 Eigenvalues --- 0.15820 0.15889 0.15928 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16008 0.16012 0.16027 Eigenvalues --- 0.16113 0.16178 0.16639 0.17126 0.21069 Eigenvalues --- 0.22003 0.22594 0.23063 0.24752 0.25000 Eigenvalues --- 0.26520 0.28660 0.28833 0.29491 0.30082 Eigenvalues --- 0.30428 0.31976 0.32019 0.32083 0.32119 Eigenvalues --- 0.32131 0.32150 0.32164 0.32169 0.32187 Eigenvalues --- 0.32409 0.32618 0.32871 0.33259 0.33285 Eigenvalues --- 0.33574 0.35954 0.38452 0.46879 0.50912 Eigenvalues --- 0.54302 0.56249 0.56371 0.57201 0.62622 Eigenvalues --- 0.98420 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.71667037D-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: 1.74774 -0.73682 -0.21793 0.19334 -0.34086 RFO-DIIS coefs: 0.93445 -0.81933 0.23941 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00303732 RMS(Int)= 0.00000432 Iteration 2 RMS(Cart)= 0.00000690 RMS(Int)= 0.00000094 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85699 0.00002 0.00002 0.00005 0.00007 2.85706 R2 2.92824 0.00000 0.00000 -0.00003 -0.00003 2.92821 R3 2.07059 0.00000 0.00001 -0.00001 -0.00000 2.07059 R4 2.05815 0.00000 -0.00002 0.00001 -0.00001 2.05815 R5 2.67954 0.00001 0.00029 -0.00022 0.00007 2.67961 R6 2.64227 0.00003 0.00017 -0.00011 0.00006 2.64233 R7 2.65252 0.00001 0.00019 -0.00014 0.00005 2.65258 R8 2.83350 0.00001 0.00039 -0.00041 -0.00002 2.83347 R9 2.61812 0.00001 0.00010 -0.00009 0.00001 2.61814 R10 2.04324 -0.00000 0.00000 -0.00002 -0.00002 2.04322 R11 2.62484 0.00001 0.00012 -0.00008 0.00003 2.62487 R12 2.04681 0.00000 -0.00001 0.00001 0.00000 2.04681 R13 2.62337 0.00001 0.00011 -0.00008 0.00003 2.62340 R14 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R15 2.04838 -0.00000 -0.00002 0.00001 -0.00001 2.04837 R16 2.30032 -0.00002 0.00009 -0.00007 0.00002 2.30034 R17 2.87558 0.00000 0.00015 -0.00007 0.00008 2.87566 R18 2.06327 -0.00001 0.00001 -0.00007 -0.00006 2.06321 R19 2.06610 0.00000 0.00001 0.00001 0.00002 2.06613 R20 2.05568 0.00001 -0.00001 0.00005 0.00004 2.05572 R21 2.89511 0.00002 0.00008 -0.00002 0.00006 2.89518 R22 2.89495 -0.00002 -0.00002 -0.00007 -0.00009 2.89486 R23 2.06468 -0.00000 0.00002 -0.00001 0.00000 2.06468 R24 2.06361 -0.00001 0.00000 -0.00001 -0.00001 2.06360 R25 2.06995 0.00001 -0.00001 0.00002 0.00001 2.06996 R26 2.06563 0.00000 -0.00001 0.00002 0.00001 2.06564 R27 2.06398 0.00000 -0.00000 -0.00001 -0.00001 2.06397 R28 2.06569 -0.00000 -0.00004 0.00004 0.00000 2.06569 R29 2.06969 0.00000 0.00000 0.00000 0.00000 2.06970 A1 2.01131 -0.00000 -0.00017 0.00007 -0.00010 2.01122 A2 1.88477 0.00001 0.00010 0.00001 0.00011 1.88488 A3 1.91736 -0.00000 -0.00000 -0.00009 -0.00009 1.91726 A4 1.88693 -0.00001 -0.00005 0.00006 0.00001 1.88694 A5 1.88374 0.00001 0.00010 0.00003 0.00012 1.88386 A6 1.87519 -0.00001 0.00004 -0.00010 -0.00006 1.87513 A7 2.17342 0.00002 0.00034 -0.00028 0.00006 2.17348 A8 2.05623 -0.00002 -0.00036 0.00026 -0.00009 2.05614 A9 2.05344 0.00000 0.00002 0.00001 0.00003 2.05347 A10 2.07855 -0.00000 -0.00017 0.00009 -0.00009 2.07847 A11 2.13981 0.00003 0.00026 -0.00011 0.00014 2.13995 A12 2.06467 -0.00002 -0.00009 0.00003 -0.00006 2.06461 A13 2.12913 0.00001 0.00015 -0.00008 0.00007 2.12920 A14 2.08552 0.00001 0.00002 0.00002 0.00004 2.08557 A15 2.06852 -0.00001 -0.00017 0.00005 -0.00011 2.06841 A16 2.07768 -0.00000 -0.00002 0.00001 -0.00000 2.07768 A17 2.09834 -0.00000 -0.00001 -0.00001 -0.00002 2.09832 A18 2.10711 0.00000 0.00003 -0.00001 0.00002 2.10712 A19 2.08919 -0.00000 -0.00003 0.00001 -0.00002 2.08918 A20 2.10126 -0.00000 0.00000 -0.00002 -0.00002 2.10124 A21 2.09271 0.00000 0.00002 0.00001 0.00003 2.09275 A22 2.13794 -0.00000 0.00006 -0.00005 0.00001 2.13794 A23 2.06625 -0.00000 -0.00006 0.00003 -0.00003 2.06622 A24 2.07900 0.00000 0.00001 0.00002 0.00002 2.07902 A25 2.13468 0.00003 0.00023 -0.00006 0.00018 2.13485 A26 2.07358 0.00000 0.00003 0.00010 0.00013 2.07371 A27 2.07492 -0.00003 -0.00027 -0.00004 -0.00030 2.07462 A28 1.95336 0.00002 0.00036 -0.00003 0.00034 1.95369 A29 1.93475 -0.00002 -0.00005 -0.00017 -0.00022 1.93453 A30 1.88416 0.00000 -0.00026 0.00013 -0.00012 1.88403 A31 1.87811 0.00001 0.00011 0.00009 0.00020 1.87831 A32 1.91667 -0.00001 -0.00019 -0.00001 -0.00020 1.91647 A33 1.89626 -0.00000 0.00000 -0.00001 -0.00001 1.89625 A34 1.96480 0.00001 -0.00020 0.00010 -0.00011 1.96470 A35 1.91212 -0.00001 -0.00003 0.00006 0.00003 1.91215 A36 1.87305 0.00000 0.00012 0.00002 0.00015 1.87320 A37 1.93512 0.00000 0.00012 -0.00011 0.00002 1.93514 A38 1.89437 0.00000 0.00000 0.00001 0.00001 1.89438 A39 1.88139 -0.00000 -0.00001 -0.00008 -0.00009 1.88130 A40 1.95597 0.00000 0.00003 -0.00005 -0.00002 1.95595 A41 1.93953 0.00000 0.00001 -0.00000 0.00001 1.93954 A42 1.92998 0.00000 0.00006 -0.00001 0.00005 1.93003 A43 1.88239 -0.00000 -0.00005 0.00007 0.00001 1.88240 A44 1.87735 -0.00001 -0.00004 -0.00002 -0.00006 1.87729 A45 1.87541 -0.00000 -0.00001 0.00002 0.00001 1.87542 A46 1.93877 -0.00001 -0.00009 -0.00003 -0.00012 1.93865 A47 1.93798 -0.00001 -0.00001 -0.00000 -0.00001 1.93797 A48 1.93847 0.00000 -0.00001 0.00002 0.00000 1.93847 A49 1.88363 0.00001 0.00008 0.00001 0.00009 1.88373 A50 1.88516 0.00001 0.00006 -0.00001 0.00005 1.88521 A51 1.87738 0.00000 -0.00002 0.00002 -0.00001 1.87737 D1 1.46967 0.00000 -0.00244 0.00011 -0.00232 1.46734 D2 -1.68706 -0.00000 -0.00209 -0.00010 -0.00219 -1.68925 D3 -2.70236 0.00000 -0.00254 0.00025 -0.00229 -2.70465 D4 0.42410 -0.00000 -0.00219 0.00004 -0.00216 0.42194 D5 -0.66222 -0.00000 -0.00244 0.00009 -0.00235 -0.66456 D6 2.46424 -0.00001 -0.00209 -0.00012 -0.00221 2.46203 D7 1.14104 0.00001 0.00134 0.00015 0.00149 1.14253 D8 -2.98034 0.00001 0.00133 0.00012 0.00146 -2.97888 D9 -0.94222 0.00000 0.00138 0.00007 0.00145 -0.94077 D10 -0.96895 0.00000 0.00137 0.00004 0.00140 -0.96754 D11 1.19286 0.00000 0.00136 0.00001 0.00137 1.19423 D12 -3.05221 -0.00001 0.00140 -0.00004 0.00136 -3.05085 D13 -2.99231 0.00001 0.00130 0.00010 0.00140 -2.99091 D14 -0.83051 0.00001 0.00129 0.00008 0.00137 -0.82914 D15 1.20761 0.00000 0.00133 0.00003 0.00136 1.20897 D16 -3.14084 0.00000 0.00036 -0.00002 0.00034 -3.14050 D17 0.01992 -0.00000 0.00077 -0.00032 0.00045 0.02037 D18 0.01587 0.00001 0.00001 0.00019 0.00020 0.01607 D19 -3.10656 0.00000 0.00042 -0.00011 0.00031 -3.10625 D20 3.12754 0.00000 -0.00007 0.00006 -0.00001 3.12754 D21 -0.01488 0.00000 0.00003 0.00003 0.00006 -0.01483 D22 -0.02813 -0.00000 0.00026 -0.00014 0.00012 -0.02800 D23 3.11263 -0.00000 0.00036 -0.00017 0.00019 3.11282 D24 0.00967 -0.00000 -0.00029 -0.00015 -0.00044 0.00923 D25 -3.13830 -0.00000 -0.00024 0.00001 -0.00024 -3.13854 D26 3.13293 -0.00000 -0.00068 0.00014 -0.00054 3.13239 D27 -0.01504 0.00000 -0.00063 0.00029 -0.00034 -0.01538 D28 -0.25616 0.00001 0.00463 0.00027 0.00491 -0.25125 D29 2.88217 0.00001 0.00464 0.00039 0.00503 2.88720 D30 2.90446 0.00001 0.00504 -0.00002 0.00502 2.90947 D31 -0.24040 0.00000 0.00505 0.00009 0.00514 -0.23527 D32 -0.02384 0.00000 0.00030 0.00004 0.00034 -0.02351 D33 3.12939 0.00000 0.00018 0.00016 0.00033 3.12972 D34 3.12407 -0.00000 0.00025 -0.00012 0.00014 3.12421 D35 -0.00588 0.00000 0.00013 0.00000 0.00013 -0.00575 D36 0.01186 0.00000 -0.00003 0.00002 -0.00000 0.01186 D37 -3.12390 0.00000 -0.00002 0.00002 0.00000 -3.12389 D38 -3.14143 -0.00000 0.00010 -0.00010 -0.00000 -3.14143 D39 0.00600 -0.00000 0.00011 -0.00010 0.00001 0.00601 D40 0.01443 0.00000 -0.00026 0.00003 -0.00023 0.01421 D41 -3.12632 -0.00000 -0.00036 0.00007 -0.00029 -3.12661 D42 -3.13297 -0.00000 -0.00027 0.00003 -0.00023 -3.13320 D43 0.00947 -0.00000 -0.00036 0.00007 -0.00030 0.00917 D44 -0.89299 0.00000 -0.00077 0.00008 -0.00070 -0.89369 D45 1.20395 0.00001 -0.00042 0.00005 -0.00036 1.20358 D46 -3.00424 -0.00000 -0.00060 0.00002 -0.00058 -3.00482 D47 2.24545 0.00000 -0.00076 0.00019 -0.00058 2.24487 D48 -1.94080 0.00001 -0.00041 0.00016 -0.00024 -1.94104 D49 0.13420 -0.00000 -0.00059 0.00013 -0.00046 0.13374 D50 -1.02651 -0.00001 -0.00003 -0.00018 -0.00021 -1.02672 D51 1.08100 -0.00000 -0.00007 -0.00013 -0.00020 1.08080 D52 -3.12097 -0.00000 -0.00004 -0.00012 -0.00016 -3.12113 D53 3.10767 -0.00000 0.00007 -0.00025 -0.00019 3.10749 D54 -1.06800 0.00000 0.00003 -0.00021 -0.00018 -1.06818 D55 1.01321 0.00000 0.00006 -0.00019 -0.00013 1.01308 D56 1.04431 -0.00000 0.00000 -0.00009 -0.00009 1.04422 D57 -3.13136 0.00000 -0.00004 -0.00005 -0.00008 -3.13145 D58 -1.05015 0.00000 -0.00001 -0.00003 -0.00003 -1.05018 D59 1.03286 -0.00000 -0.00031 0.00013 -0.00018 1.03268 D60 3.12920 -0.00000 -0.00027 0.00012 -0.00015 3.12905 D61 -1.06573 -0.00000 -0.00032 0.00015 -0.00017 -1.06590 D62 -3.07122 -0.00000 -0.00051 0.00022 -0.00029 -3.07151 D63 -0.97488 -0.00000 -0.00047 0.00021 -0.00026 -0.97514 D64 1.11337 -0.00000 -0.00052 0.00024 -0.00027 1.11310 D65 -1.00000 0.00000 -0.00044 0.00012 -0.00032 -1.00032 D66 1.09634 0.00000 -0.00040 0.00011 -0.00029 1.09605 D67 -3.09859 0.00000 -0.00045 0.00014 -0.00031 -3.09890 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.014387 0.001800 NO RMS Displacement 0.003038 0.001200 NO Predicted change in Energy=-1.926217D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030710 -0.064847 -0.001372 2 6 0 -0.000400 -0.054779 1.510165 3 6 0 1.150814 -0.068791 2.337935 4 6 0 0.988916 -0.058622 3.732214 5 6 0 -0.262893 -0.046133 4.325776 6 6 0 -1.392123 -0.015044 3.517532 7 6 0 -1.249721 -0.011391 2.136619 8 1 0 -2.136852 0.027157 1.514958 9 1 0 -2.381692 0.011794 3.958792 10 1 0 -0.354653 -0.049605 5.405002 11 1 0 1.862263 -0.066327 4.369596 12 6 0 2.544246 -0.069847 1.784244 13 8 0 2.779881 -0.314804 0.615370 14 6 0 3.703940 0.250600 2.715963 15 1 0 3.538132 1.176617 3.270074 16 1 0 3.849234 -0.550350 3.445880 17 1 0 4.604564 0.338559 2.112196 18 6 0 0.165705 -1.465604 -0.650020 19 6 0 -1.054170 -2.354786 -0.388351 20 1 0 -1.231028 -2.505030 0.678717 21 1 0 -1.960959 -1.918313 -0.820869 22 1 0 -0.916040 -3.339811 -0.841665 23 6 0 0.417206 -1.312516 -2.153356 24 1 0 1.326582 -0.738061 -2.342953 25 1 0 0.529062 -2.287981 -2.633837 26 1 0 -0.416881 -0.797271 -2.641581 27 1 0 1.044723 -1.943902 -0.211504 28 1 0 -0.898822 0.389468 -0.362126 29 1 0 0.854994 0.550989 -0.358438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511890 0.000000 3 C 2.593647 1.417989 0.000000 4 C 3.854590 2.432338 1.403684 0.000000 5 C 4.337138 2.827834 2.439384 1.385459 0.000000 6 C 3.796001 2.442948 2.803724 2.391095 1.389023 7 C 2.492662 1.398260 2.409646 2.749482 2.401551 8 H 2.646894 2.138028 3.390464 3.833277 3.379023 9 H 4.637721 3.416249 3.887451 3.378949 2.151127 10 H 5.420112 3.910918 3.416680 2.145572 1.083125 11 H 4.739193 3.412623 2.152630 1.081226 2.125704 12 C 3.083231 2.559408 1.499409 2.492742 3.786816 13 O 2.828567 2.932274 2.383613 3.603873 4.806014 14 C 4.579960 3.907600 2.600648 2.915431 4.291306 15 H 4.954352 4.139424 2.849424 2.870173 4.130062 16 H 5.167241 4.337311 2.956504 2.916368 4.235332 17 H 5.054706 4.660778 3.485009 3.981850 5.360976 18 C 1.549544 2.585424 3.442296 4.675602 5.192027 19 C 2.563306 3.163040 4.185733 5.140586 5.308389 20 H 2.830017 2.865219 3.789648 4.498545 4.503832 21 H 2.841418 3.570752 4.804363 5.735048 5.733799 22 H 3.511100 4.142576 5.008125 5.942679 6.162579 23 C 2.517358 3.895854 4.717703 6.044753 6.636672 24 H 2.759621 4.132103 4.731758 6.122362 6.890367 25 H 3.481459 4.737116 5.479954 6.760778 7.354543 26 H 2.776237 4.238130 5.271047 6.568649 7.009422 27 H 2.145513 2.761378 3.166533 4.371534 5.089037 28 H 1.095707 2.123673 3.420721 4.530779 4.750850 29 H 1.089125 2.142505 2.782456 4.137994 4.852637 6 7 8 9 10 6 C 0.000000 7 C 1.388241 0.000000 8 H 2.136985 1.083951 0.000000 9 H 1.083826 2.145276 2.456116 0.000000 10 H 2.154084 3.388943 4.279552 2.490819 0.000000 11 H 3.364472 3.830621 4.914328 4.264507 2.446848 12 C 4.301429 3.810745 4.689841 5.385183 4.638309 13 O 5.090974 4.317865 5.010036 6.158488 5.730289 14 C 5.165553 4.994301 5.967176 6.215832 4.877831 15 H 5.078258 5.061583 6.050383 6.072517 4.606009 16 H 5.269109 5.291880 6.316265 6.277223 4.664930 17 H 6.169300 5.864787 6.774981 7.233566 5.965491 18 C 4.679684 3.447249 3.495316 5.469286 6.240121 19 C 4.565581 3.450393 3.235497 5.124516 6.274242 20 H 3.779531 2.888609 2.816343 4.291541 5.397676 21 H 4.771555 3.590118 3.044976 5.171797 6.695801 22 H 5.503030 4.478829 4.287253 6.035378 7.082476 23 C 6.092297 4.782830 4.666312 6.851714 7.701914 24 H 6.500723 5.218425 5.240651 7.350209 7.958098 25 H 6.833487 5.577113 5.447886 7.564669 8.391318 26 H 6.284716 4.913495 4.573271 6.933974 8.081484 27 H 4.854320 3.809561 4.121670 5.740769 6.090299 28 H 3.931758 2.554905 2.277594 4.583871 5.809360 29 H 4.515869 3.312311 3.568635 5.422669 5.919560 11 12 13 14 15 11 H 0.000000 12 C 2.673791 0.000000 13 O 3.872722 1.217290 0.000000 14 C 2.495339 1.521734 2.363484 0.000000 15 H 2.358473 2.179260 3.137951 1.091806 0.000000 16 H 2.244010 2.166774 3.034927 1.093348 1.763550 17 H 3.574913 2.125855 2.448844 1.087840 1.783340 18 C 5.480222 3.678483 3.124015 5.176321 5.807042 19 C 6.031640 4.784319 4.457458 6.250152 6.851578 20 H 5.397992 4.626554 4.570393 6.008142 6.558548 21 H 6.707295 5.522709 5.206687 7.021712 7.520267 22 H 6.752179 5.437062 4.993341 6.847772 7.559377 23 C 6.796328 4.644698 3.774057 6.079162 6.734208 24 H 6.767311 4.354650 3.323087 5.676435 6.329536 25 H 7.467346 5.338589 4.417801 6.718974 7.477574 26 H 7.408468 5.374510 4.589096 6.839772 7.381466 27 H 5.017981 3.121484 2.519614 4.522978 5.298690 28 H 5.497320 4.083208 3.870963 5.538892 5.787836 29 H 4.873395 2.798231 2.324455 4.202222 4.555957 16 17 18 19 20 16 H 0.000000 17 H 1.771834 0.000000 18 C 5.584127 5.530670 0.000000 19 C 6.480794 6.747452 1.532061 0.000000 20 H 6.106311 6.647932 2.190163 1.092010 0.000000 21 H 7.337221 7.536739 2.181017 1.095376 1.767992 22 H 6.990850 7.261734 2.172454 1.093091 1.762850 23 C 6.611441 6.201206 1.531896 2.523196 3.487033 24 H 6.317405 5.634948 2.177837 3.478829 4.335209 25 H 7.141839 6.784782 2.178041 2.748326 3.757398 26 H 7.437601 7.007384 2.179998 2.812301 3.821473 27 H 4.814948 4.825109 1.092584 2.146031 2.507269 28 H 6.158587 6.034245 2.158099 2.748772 3.093837 29 H 4.965003 4.495380 2.150996 3.476971 3.842711 21 22 23 24 25 21 H 0.000000 22 H 1.764354 0.000000 23 C 2.792522 2.758260 0.000000 24 H 3.810204 3.748642 1.092204 0.000000 25 H 3.102211 2.531115 1.093117 1.767174 0.000000 26 H 2.637405 3.154896 1.095237 1.769844 1.765526 27 H 3.066937 2.488023 2.136168 2.465071 2.500399 28 H 2.581556 3.760023 2.799497 3.185502 3.790548 29 H 3.773709 4.302138 2.624126 2.412954 3.652865 26 27 28 29 26 H 0.000000 27 H 3.058812 0.000000 28 H 2.614677 3.040504 0.000000 29 H 2.940785 2.506405 1.761241 0.000000 Stoichiometry C12H16O Framework group C1[X(C12H16O)] Deg. of freedom 81 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 1.291553 -0.138166 -0.864632 2 6 0 -0.089750 -0.602242 -0.461587 3 6 0 -1.136331 0.257962 -0.042767 4 6 0 -2.376987 -0.297264 0.307701 5 6 0 -2.607808 -1.662763 0.267333 6 6 0 -1.589965 -2.506381 -0.158919 7 6 0 -0.360880 -1.972641 -0.521806 8 1 0 0.422197 -2.638219 -0.866399 9 1 0 -1.752018 -3.576573 -0.214646 10 1 0 -3.573135 -2.061289 0.554528 11 1 0 -3.180485 0.352813 0.625254 12 6 0 -0.981494 1.748053 0.019533 13 8 0 0.106077 2.292162 -0.034604 14 6 0 -2.228546 2.610168 0.151043 15 1 0 -2.979815 2.358028 -0.599996 16 1 0 -2.688055 2.481998 1.134828 17 1 0 -1.930277 3.650336 0.039311 18 6 0 2.283525 0.078072 0.305975 19 6 0 2.626636 -1.225379 1.034331 20 1 0 1.739229 -1.712092 1.444337 21 1 0 3.118706 -1.935938 0.361412 22 1 0 3.310662 -1.032873 1.864932 23 6 0 3.551196 0.761848 -0.215722 24 1 0 3.317628 1.725680 -0.673307 25 1 0 4.263850 0.937759 0.594268 26 1 0 4.051663 0.142347 -0.967583 27 1 0 1.805874 0.757413 1.015963 28 1 0 1.718086 -0.889835 -1.538158 29 1 0 1.220382 0.795540 -1.420800 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0105594 0.6676664 0.4353131 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 783.4814425055 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 447 RedAO= T EigKep= 1.71D-06 NBF= 447 NBsUse= 445 1.00D-06 EigRej= 8.53D-07 NBFU= 445 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146497/Gau-2730849.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000189 -0.000011 0.000527 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) = -542.309737755 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 -0.000000224 0.000005940 -0.000001288 2 6 -0.000000900 -0.000006394 0.000007342 3 6 -0.000010914 0.000009247 -0.000001980 4 6 0.000002714 -0.000003638 -0.000002303 5 6 -0.000004268 -0.000003137 -0.000004053 6 6 0.000007488 -0.000000669 -0.000002970 7 6 0.000003882 -0.000004291 0.000001395 8 1 -0.000000326 0.000000040 -0.000002309 9 1 -0.000000618 -0.000003103 0.000000510 10 1 -0.000002066 -0.000000897 0.000000116 11 1 -0.000007294 0.000000311 -0.000000944 12 6 0.000016024 -0.000005894 -0.000012596 13 8 0.000000867 0.000000253 0.000015598 14 6 0.000004606 0.000010161 -0.000003221 15 1 -0.000000278 0.000000164 0.000003821 16 1 -0.000000718 -0.000000404 0.000001484 17 1 -0.000004708 -0.000001586 0.000002678 18 6 0.000001364 -0.000009718 -0.000003985 19 6 -0.000005061 0.000004771 0.000001886 20 1 -0.000001107 -0.000000796 0.000004012 21 1 0.000002869 0.000000525 -0.000000121 22 1 0.000001764 0.000000070 0.000000665 23 6 0.000005406 0.000003152 -0.000003127 24 1 0.000000639 0.000001665 0.000000882 25 1 -0.000000673 0.000001433 0.000000176 26 1 -0.000000269 0.000000663 -0.000002891 27 1 -0.000002983 0.000003202 -0.000000695 28 1 -0.000002334 -0.000002178 0.000000788 29 1 -0.000002881 0.000001108 0.000001129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016024 RMS 0.000004505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023982 RMS 0.000005277 Search for a local minimum. Step number 16 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 6 7 8 9 10 11 12 13 14 15 16 DE= 5.57D-08 DEPred=-1.93D-08 R=-2.89D+00 Trust test=-2.89D+00 RLast= 1.24D-02 DXMaxT set to 5.69D-01 ITU= -1 1 0 1 1 1 1 1 0 1 1 1 0 1 1 0 Eigenvalues --- 0.00089 0.00205 0.00256 0.00274 0.00333 Eigenvalues --- 0.01116 0.01766 0.02531 0.02691 0.02798 Eigenvalues --- 0.02815 0.02856 0.02872 0.02880 0.02998 Eigenvalues --- 0.03480 0.03596 0.04498 0.04624 0.05035 Eigenvalues --- 0.05323 0.05387 0.05430 0.05448 0.05487 Eigenvalues --- 0.06457 0.06862 0.09592 0.13359 0.14317 Eigenvalues --- 0.15317 0.15893 0.15941 0.15994 0.16000 Eigenvalues --- 0.16000 0.16003 0.16006 0.16023 0.16032 Eigenvalues --- 0.16036 0.16192 0.16810 0.17226 0.21047 Eigenvalues --- 0.22004 0.22543 0.22652 0.24778 0.25076 Eigenvalues --- 0.26653 0.28676 0.28804 0.29506 0.30103 Eigenvalues --- 0.30531 0.31980 0.32014 0.32084 0.32119 Eigenvalues --- 0.32128 0.32158 0.32162 0.32182 0.32233 Eigenvalues --- 0.32396 0.32624 0.32880 0.33259 0.33286 Eigenvalues --- 0.33596 0.36135 0.38250 0.46730 0.51038 Eigenvalues --- 0.54254 0.55859 0.56447 0.57249 0.62423 Eigenvalues --- 0.98524 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-8.33569622D-08. 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: 0.81269 0.37879 -0.23986 0.01168 0.05264 RFO-DIIS coefs: -0.03470 0.02391 -0.00514 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00144166 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85706 -0.00000 -0.00003 0.00004 0.00000 2.85706 R2 2.92821 -0.00000 -0.00003 0.00005 0.00002 2.92824 R3 2.07059 0.00000 0.00000 -0.00000 0.00000 2.07059 R4 2.05815 -0.00000 0.00000 -0.00000 0.00000 2.05815 R5 2.67961 0.00001 0.00001 -0.00004 -0.00004 2.67957 R6 2.64233 -0.00001 0.00001 -0.00001 -0.00000 2.64233 R7 2.65258 -0.00000 0.00002 -0.00003 -0.00002 2.65256 R8 2.83347 0.00002 -0.00002 0.00004 0.00002 2.83349 R9 2.61814 -0.00000 0.00001 -0.00001 0.00000 2.61814 R10 2.04322 -0.00001 -0.00002 0.00002 -0.00000 2.04322 R11 2.62487 -0.00001 0.00001 -0.00001 -0.00000 2.62487 R12 2.04681 0.00000 -0.00001 0.00001 0.00000 2.04681 R13 2.62340 -0.00001 -0.00000 -0.00001 -0.00001 2.62339 R14 2.04813 0.00000 -0.00001 0.00001 0.00000 2.04813 R15 2.04837 0.00000 -0.00001 0.00001 0.00000 2.04837 R16 2.30034 -0.00001 0.00001 -0.00003 -0.00002 2.30032 R17 2.87566 0.00000 0.00001 -0.00001 -0.00000 2.87566 R18 2.06321 0.00000 -0.00001 0.00001 -0.00000 2.06321 R19 2.06613 0.00000 -0.00001 0.00002 0.00001 2.06614 R20 2.05572 -0.00000 -0.00000 -0.00001 -0.00001 2.05571 R21 2.89518 0.00000 0.00001 -0.00001 -0.00000 2.89517 R22 2.89486 0.00000 0.00001 0.00001 0.00002 2.89488 R23 2.06468 -0.00000 -0.00001 0.00001 -0.00001 2.06468 R24 2.06360 0.00000 -0.00000 0.00001 0.00001 2.06361 R25 2.06996 -0.00000 -0.00001 0.00001 -0.00000 2.06996 R26 2.06564 -0.00000 -0.00000 0.00000 -0.00000 2.06564 R27 2.06397 0.00000 -0.00000 0.00000 0.00000 2.06397 R28 2.06569 -0.00000 -0.00001 0.00001 -0.00000 2.06569 R29 2.06970 0.00000 -0.00000 0.00001 0.00001 2.06970 A1 2.01122 -0.00001 -0.00000 -0.00003 -0.00004 2.01118 A2 1.88488 0.00000 -0.00004 0.00004 0.00001 1.88489 A3 1.91726 0.00000 0.00003 0.00001 0.00004 1.91731 A4 1.88694 -0.00000 0.00000 -0.00002 -0.00002 1.88692 A5 1.88386 0.00001 0.00001 0.00000 0.00002 1.88388 A6 1.87513 -0.00000 -0.00001 -0.00001 -0.00002 1.87512 A7 2.17348 0.00002 0.00001 -0.00003 -0.00002 2.17346 A8 2.05614 -0.00002 -0.00004 0.00006 0.00002 2.05616 A9 2.05347 0.00000 0.00002 -0.00003 -0.00001 2.05347 A10 2.07847 -0.00001 -0.00003 0.00006 0.00003 2.07850 A11 2.13995 0.00002 -0.00002 0.00000 -0.00001 2.13994 A12 2.06461 -0.00001 0.00004 -0.00006 -0.00002 2.06460 A13 2.12920 0.00000 0.00001 -0.00003 -0.00003 2.12917 A14 2.08557 0.00000 0.00000 0.00000 0.00001 2.08557 A15 2.06841 -0.00001 -0.00001 0.00003 0.00002 2.06843 A16 2.07768 0.00000 0.00000 -0.00000 0.00000 2.07768 A17 2.09832 0.00000 0.00000 0.00001 0.00001 2.09833 A18 2.10712 -0.00000 -0.00001 -0.00000 -0.00001 2.10711 A19 2.08918 0.00000 -0.00000 0.00001 0.00001 2.08919 A20 2.10124 -0.00000 0.00000 -0.00001 -0.00001 2.10123 A21 2.09275 0.00000 0.00000 0.00000 0.00000 2.09275 A22 2.13794 0.00000 -0.00001 -0.00000 -0.00001 2.13793 A23 2.06622 -0.00000 0.00001 -0.00001 0.00000 2.06622 A24 2.07902 -0.00000 0.00000 0.00001 0.00001 2.07903 A25 2.13485 0.00001 0.00001 -0.00005 -0.00005 2.13481 A26 2.07371 -0.00000 0.00002 -0.00007 -0.00005 2.07365 A27 2.07462 -0.00000 -0.00002 0.00013 0.00010 2.07472 A28 1.95369 0.00000 0.00003 0.00001 0.00004 1.95373 A29 1.93453 -0.00000 -0.00002 -0.00004 -0.00007 1.93446 A30 1.88403 -0.00000 0.00000 0.00002 0.00002 1.88406 A31 1.87831 -0.00000 -0.00001 -0.00002 -0.00002 1.87829 A32 1.91647 0.00000 0.00007 0.00003 0.00010 1.91657 A33 1.89625 0.00000 -0.00009 0.00001 -0.00008 1.89617 A34 1.96470 -0.00001 0.00001 -0.00003 -0.00002 1.96467 A35 1.91215 0.00000 -0.00001 0.00001 -0.00000 1.91215 A36 1.87320 0.00000 -0.00005 0.00000 -0.00005 1.87315 A37 1.93514 0.00001 0.00001 0.00002 0.00003 1.93517 A38 1.89438 0.00000 0.00001 0.00001 0.00002 1.89441 A39 1.88130 -0.00000 0.00003 -0.00001 0.00002 1.88132 A40 1.95595 0.00000 0.00001 0.00000 0.00002 1.95597 A41 1.93954 -0.00000 0.00002 -0.00003 -0.00001 1.93953 A42 1.93003 0.00000 -0.00002 0.00001 -0.00001 1.93002 A43 1.88240 0.00000 -0.00000 0.00001 0.00001 1.88241 A44 1.87729 -0.00000 -0.00001 -0.00000 -0.00001 1.87728 A45 1.87542 0.00000 -0.00001 0.00001 0.00001 1.87543 A46 1.93865 -0.00000 0.00001 -0.00002 -0.00001 1.93864 A47 1.93797 -0.00000 -0.00002 0.00001 -0.00000 1.93797 A48 1.93847 0.00000 0.00001 0.00000 0.00002 1.93848 A49 1.88373 0.00000 -0.00001 0.00002 0.00001 1.88373 A50 1.88521 -0.00000 0.00000 -0.00000 0.00000 1.88521 A51 1.87737 -0.00000 -0.00000 -0.00001 -0.00001 1.87736 D1 1.46734 0.00001 0.00113 0.00003 0.00116 1.46850 D2 -1.68925 0.00001 0.00097 0.00005 0.00103 -1.68822 D3 -2.70465 0.00000 0.00110 0.00002 0.00112 -2.70353 D4 0.42194 0.00000 0.00094 0.00004 0.00099 0.42293 D5 -0.66456 0.00000 0.00109 0.00004 0.00113 -0.66343 D6 2.46203 0.00000 0.00093 0.00006 0.00100 2.46303 D7 1.14253 -0.00001 0.00007 0.00001 0.00008 1.14261 D8 -2.97888 -0.00000 0.00008 0.00002 0.00009 -2.97879 D9 -0.94077 -0.00000 0.00008 0.00001 0.00009 -0.94068 D10 -0.96754 0.00000 0.00012 -0.00001 0.00010 -0.96744 D11 1.19423 0.00000 0.00013 -0.00001 0.00012 1.19435 D12 -3.05085 0.00000 0.00012 -0.00001 0.00012 -3.05073 D13 -2.99091 -0.00000 0.00012 0.00000 0.00012 -2.99079 D14 -0.82914 0.00000 0.00013 0.00001 0.00014 -0.82900 D15 1.20897 0.00000 0.00012 0.00001 0.00013 1.20910 D16 -3.14050 0.00000 -0.00016 0.00005 -0.00011 -3.14060 D17 0.02037 -0.00000 -0.00028 -0.00000 -0.00028 0.02009 D18 0.01607 0.00000 -0.00000 0.00003 0.00002 0.01610 D19 -3.10625 0.00000 -0.00012 -0.00002 -0.00015 -3.10639 D20 3.12754 -0.00000 0.00004 -0.00005 -0.00001 3.12752 D21 -0.01483 -0.00000 0.00005 -0.00007 -0.00002 -0.01484 D22 -0.02800 -0.00000 -0.00011 -0.00003 -0.00014 -0.02814 D23 3.11282 -0.00000 -0.00009 -0.00005 -0.00014 3.11268 D24 0.00923 0.00000 0.00013 -0.00001 0.00012 0.00935 D25 -3.13854 -0.00000 0.00002 0.00000 0.00002 -3.13852 D26 3.13239 0.00000 0.00024 0.00004 0.00028 3.13267 D27 -0.01538 0.00000 0.00013 0.00005 0.00018 -0.01520 D28 -0.25125 -0.00000 -0.00219 0.00006 -0.00213 -0.25338 D29 2.88720 -0.00000 -0.00216 0.00006 -0.00210 2.88510 D30 2.90947 -0.00000 -0.00231 0.00001 -0.00230 2.90717 D31 -0.23527 -0.00000 -0.00228 0.00001 -0.00227 -0.23754 D32 -0.02351 -0.00000 -0.00014 -0.00001 -0.00015 -0.02366 D33 3.12972 -0.00000 -0.00011 0.00001 -0.00011 3.12961 D34 3.12421 -0.00000 -0.00003 -0.00002 -0.00005 3.12416 D35 -0.00575 0.00000 -0.00000 -0.00001 -0.00001 -0.00576 D36 0.01186 0.00000 0.00003 0.00001 0.00004 0.01190 D37 -3.12389 -0.00000 0.00005 0.00001 0.00006 -3.12383 D38 -3.14143 -0.00000 0.00000 -0.00001 -0.00001 -3.14144 D39 0.00601 -0.00000 0.00002 -0.00000 0.00002 0.00602 D40 0.01421 0.00000 0.00009 0.00001 0.00011 0.01432 D41 -3.12661 -0.00000 0.00008 0.00003 0.00011 -3.12650 D42 -3.13320 0.00000 0.00008 0.00001 0.00009 -3.13311 D43 0.00917 0.00000 0.00007 0.00003 0.00009 0.00926 D44 -0.89369 0.00000 0.00112 0.00004 0.00115 -0.89253 D45 1.20358 0.00000 0.00112 -0.00001 0.00111 1.20469 D46 -3.00482 -0.00000 0.00100 -0.00001 0.00099 -3.00383 D47 2.24487 0.00000 0.00114 0.00004 0.00118 2.24605 D48 -1.94104 0.00000 0.00114 -0.00001 0.00113 -1.93991 D49 0.13374 -0.00000 0.00103 -0.00001 0.00102 0.13475 D50 -1.02672 0.00000 0.00002 -0.00001 0.00001 -1.02671 D51 1.08080 0.00000 0.00004 -0.00001 0.00003 1.08082 D52 -3.12113 0.00000 0.00003 -0.00001 0.00002 -3.12110 D53 3.10749 0.00000 0.00002 -0.00001 0.00001 3.10750 D54 -1.06818 0.00000 0.00004 -0.00001 0.00002 -1.06816 D55 1.01308 0.00000 0.00003 -0.00001 0.00002 1.01311 D56 1.04422 -0.00000 -0.00003 -0.00002 -0.00004 1.04418 D57 -3.13145 -0.00000 -0.00001 -0.00002 -0.00003 -3.13148 D58 -1.05018 -0.00000 -0.00001 -0.00002 -0.00003 -1.05022 D59 1.03268 0.00000 -0.00002 0.00002 0.00000 1.03268 D60 3.12905 0.00000 -0.00003 0.00003 -0.00000 3.12905 D61 -1.06590 0.00000 -0.00004 0.00003 -0.00001 -1.06591 D62 -3.07151 -0.00000 -0.00001 -0.00000 -0.00001 -3.07152 D63 -0.97514 -0.00000 -0.00002 0.00001 -0.00001 -0.97515 D64 1.11310 -0.00000 -0.00003 0.00001 -0.00002 1.11308 D65 -1.00032 0.00000 0.00003 0.00001 0.00005 -1.00027 D66 1.09605 0.00000 0.00002 0.00003 0.00005 1.09610 D67 -3.09890 0.00000 0.00001 0.00003 0.00004 -3.09886 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.005880 0.001800 NO RMS Displacement 0.001442 0.001200 NO Predicted change in Energy=-3.948763D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031531 -0.065162 -0.001267 2 6 0 0.000160 -0.055326 1.510266 3 6 0 1.151231 -0.069333 2.338200 4 6 0 0.989166 -0.059262 3.732451 5 6 0 -0.262732 -0.047015 4.325830 6 6 0 -1.391845 -0.015893 3.517427 7 6 0 -1.249254 -0.012012 2.136538 8 1 0 -2.136292 0.026665 1.514752 9 1 0 -2.381476 0.010813 3.958557 10 1 0 -0.354661 -0.050658 5.405041 11 1 0 1.862432 -0.066947 4.369943 12 6 0 2.544749 -0.070499 1.784698 13 8 0 2.780666 -0.317685 0.616362 14 6 0 3.704027 0.252686 2.715984 15 1 0 3.536951 1.179089 3.269066 16 1 0 3.850433 -0.547238 3.446813 17 1 0 4.604531 0.341095 2.112112 18 6 0 0.165181 -1.465978 -0.650092 19 6 0 -1.055730 -2.353860 -0.388843 20 1 0 -1.233035 -2.504058 0.678161 21 1 0 -1.961922 -1.916337 -0.821549 22 1 0 -0.918550 -3.338978 -0.842242 23 6 0 0.417252 -1.312933 -2.153345 24 1 0 1.327303 -0.739435 -2.342603 25 1 0 0.528178 -2.288447 -2.633940 26 1 0 -0.416142 -0.796716 -2.641733 27 1 0 1.043570 -1.945249 -0.211386 28 1 0 -0.897478 0.390151 -0.362115 29 1 0 0.856492 0.549889 -0.358122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511891 0.000000 3 C 2.593617 1.417969 0.000000 4 C 3.854575 2.432335 1.403675 0.000000 5 C 4.337129 2.827823 2.439357 1.385459 0.000000 6 C 3.796002 2.442934 2.803688 2.391094 1.389022 7 C 2.492679 1.398259 2.409623 2.749490 2.401552 8 H 2.646923 2.138029 3.390441 3.833283 3.379026 9 H 4.637734 3.416239 3.887416 3.378944 2.151118 10 H 5.420103 3.910906 3.416661 2.145577 1.083125 11 H 4.739164 3.412615 2.152624 1.081226 2.125716 12 C 3.083174 2.559390 1.499419 2.492731 3.786800 13 O 2.828954 2.932424 2.383582 3.603646 4.805797 14 C 4.579488 3.907334 2.600612 2.915645 4.291457 15 H 4.952899 4.138363 2.848987 2.870444 4.130094 16 H 5.167752 4.337833 2.956874 2.916601 4.235684 17 H 5.054082 4.660429 3.484945 3.982040 5.361103 18 C 1.549555 2.585405 3.442790 4.675947 5.191952 19 C 2.563297 3.163033 4.186468 5.141191 5.308345 20 H 2.830011 2.865215 3.790560 4.499321 4.503781 21 H 2.841402 3.570783 4.804911 5.735553 5.733858 22 H 3.511092 4.142547 5.008971 5.943377 6.162474 23 C 2.517370 3.895842 4.717970 6.044945 6.636613 24 H 2.759624 4.132059 4.731803 6.122357 6.890258 25 H 3.481468 4.737096 5.480405 6.761117 7.354452 26 H 2.776265 4.238168 5.271194 6.568786 7.009460 27 H 2.145484 2.761268 3.167182 4.371928 5.088816 28 H 1.095710 2.123680 3.420532 4.530659 4.750879 29 H 1.089125 2.142537 2.782168 4.137808 4.852666 6 7 8 9 10 6 C 0.000000 7 C 1.388236 0.000000 8 H 2.136988 1.083951 0.000000 9 H 1.083826 2.145274 2.456125 0.000000 10 H 2.154077 3.388938 4.279549 2.490798 0.000000 11 H 3.364478 3.830627 4.914334 4.264510 2.446875 12 C 4.301407 3.810731 4.689825 5.385162 4.638303 13 O 5.090884 4.317943 5.010205 6.158400 5.730011 14 C 5.165497 4.994078 5.966856 6.215774 4.878114 15 H 5.077667 5.060544 6.049082 6.071907 4.606443 16 H 5.269611 5.292457 6.316890 6.277738 4.665197 17 H 6.169187 5.864476 6.774540 7.233446 5.965772 18 C 4.679240 3.446731 3.494468 5.468640 6.240032 19 C 4.564867 3.449530 3.233912 5.123395 6.274180 20 H 3.778573 2.887460 2.814306 4.290046 5.397602 21 H 4.771099 3.589517 3.043676 5.171010 6.695855 22 H 5.502146 4.477857 4.285541 6.033981 7.082342 23 C 6.092027 4.782545 4.665837 6.851316 7.701843 24 H 6.500556 5.218285 5.240475 7.350002 7.957977 25 H 6.833030 5.576637 5.447089 7.563974 8.391205 26 H 6.284659 4.913422 4.573099 6.933864 8.081520 27 H 4.853628 3.808832 4.120621 5.739821 6.090056 28 H 3.931935 2.555142 2.278028 4.584142 5.809393 29 H 4.516083 3.312586 3.569058 5.422984 5.919594 11 12 13 14 15 11 H 0.000000 12 C 2.673773 0.000000 13 O 3.872388 1.217278 0.000000 14 C 2.495840 1.521732 2.363542 0.000000 15 H 2.359777 2.179285 3.138333 1.091804 0.000000 16 H 2.243880 2.166729 3.034558 1.093355 1.763539 17 H 3.575388 2.125867 2.449028 1.087834 1.783396 18 C 5.480758 3.679390 3.124620 5.177616 5.807324 19 C 6.032553 4.785548 4.458069 6.252146 6.852354 20 H 5.399137 4.627989 4.570978 6.010569 6.559812 21 H 6.708019 5.523561 5.207247 7.022947 7.520133 22 H 6.753290 5.438585 4.993990 6.850492 7.560905 23 C 6.796639 4.645220 3.774589 6.079837 6.733887 24 H 6.767339 4.354798 3.323494 5.676480 6.328832 25 H 7.467910 5.339496 4.418379 6.720496 7.478101 26 H 7.408648 5.374715 4.589580 6.839749 7.380264 27 H 5.018679 3.122912 2.520245 4.525312 5.300188 28 H 5.497128 4.082883 3.871330 5.537819 5.785504 29 H 4.873089 2.797637 2.324812 4.200823 4.553817 16 17 18 19 20 16 H 0.000000 17 H 1.771786 0.000000 18 C 5.586573 5.532008 0.000000 19 C 6.484333 6.749527 1.532060 0.000000 20 H 6.110337 6.650435 2.190176 1.092014 0.000000 21 H 7.340083 7.537949 2.181006 1.095375 1.768000 22 H 6.995213 7.264680 2.172447 1.093090 1.762843 23 C 6.613228 6.201873 1.531904 2.523226 3.487069 24 H 6.318264 5.634914 2.177839 3.478849 4.335232 25 H 7.144560 6.786468 2.178044 2.748364 3.757442 26 H 7.438837 7.007197 2.180019 2.812345 3.821522 27 H 4.818229 4.827676 1.092580 2.146046 2.507287 28 H 6.158676 6.032935 2.158099 2.748701 3.093739 29 H 4.964363 4.493712 2.151018 3.476967 3.842733 21 22 23 24 25 21 H 0.000000 22 H 1.764359 0.000000 23 C 2.792534 2.758300 0.000000 24 H 3.810210 3.748675 1.092204 0.000000 25 H 3.102229 2.531170 1.093116 1.767177 0.000000 26 H 2.637434 3.154946 1.095240 1.769847 1.765520 27 H 3.066939 2.488046 2.136188 2.465071 2.500436 28 H 2.581474 3.759970 2.799556 3.185584 3.790590 29 H 3.773658 4.302143 2.624093 2.412921 3.652847 26 27 28 29 26 H 0.000000 27 H 3.058836 0.000000 28 H 2.614765 3.040474 0.000000 29 H 2.940718 2.506441 1.761233 0.000000 Stoichiometry C12H16O Framework group C1[X(C12H16O)] Deg. of freedom 81 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 1.291446 -0.136709 -0.864564 2 6 0 -0.089472 -0.601843 -0.461415 3 6 0 -1.136637 0.257563 -0.042487 4 6 0 -2.376899 -0.298533 0.307956 5 6 0 -2.606720 -1.664202 0.267584 6 6 0 -1.588309 -2.507058 -0.158813 7 6 0 -0.359649 -1.972422 -0.521798 8 1 0 0.423844 -2.637402 -0.866605 9 1 0 -1.749611 -3.577361 -0.214593 10 1 0 -3.571727 -2.063450 0.554849 11 1 0 -3.180839 0.350965 0.625575 12 6 0 -0.982764 1.747749 0.020166 13 8 0 0.104635 2.292406 -0.031583 14 6 0 -2.230623 2.609098 0.148981 15 1 0 -2.980599 2.355757 -0.602944 16 1 0 -2.691512 2.481433 1.132194 17 1 0 -1.932926 3.649386 0.036906 18 6 0 2.283808 0.078683 0.305884 19 6 0 2.627858 -1.225447 1.032577 20 1 0 1.740866 -1.713092 1.442383 21 1 0 3.120018 -1.934960 0.358623 22 1 0 3.312116 -1.033563 1.863130 23 6 0 3.550909 0.763723 -0.215562 24 1 0 3.316640 1.727963 -0.671927 25 1 0 4.263813 0.939062 0.594332 26 1 0 4.051394 0.145361 -0.968352 27 1 0 1.806066 0.756957 1.016826 28 1 0 1.718040 -0.887470 -1.539068 29 1 0 1.219656 0.797555 -1.419713 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0105817 0.6676467 0.4352559 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 783.4717039163 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 447 RedAO= T EigKep= 1.71D-06 NBF= 447 NBsUse= 445 1.00D-06 EigRej= 8.52D-07 NBFU= 445 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146497/Gau-2730849.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000108 -0.000013 -0.000267 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -542.309737857 A.U. after 9 cycles NFock= 9 Conv=0.58D-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 -0.000000118 0.000002868 -0.000000351 2 6 0.000001209 -0.000002483 0.000004742 3 6 -0.000006577 0.000005669 -0.000001363 4 6 0.000000021 -0.000002010 -0.000001201 5 6 -0.000002253 -0.000001709 -0.000001684 6 6 0.000002086 -0.000000818 -0.000001258 7 6 0.000000908 -0.000001917 0.000000484 8 1 -0.000000162 -0.000000120 -0.000000394 9 1 -0.000000597 -0.000002212 -0.000000117 10 1 -0.000001205 -0.000001080 -0.000000014 11 1 -0.000002387 0.000000357 0.000000397 12 6 0.000003110 -0.000004668 -0.000005144 13 8 0.000001668 0.000001144 0.000007504 14 6 -0.000000264 0.000005054 -0.000000499 15 1 -0.000000529 -0.000000668 0.000000715 16 1 -0.000000630 -0.000000573 -0.000000539 17 1 0.000000234 0.000000562 0.000000790 18 6 0.000001707 -0.000001245 -0.000000972 19 6 -0.000001207 0.000000657 -0.000000016 20 1 0.000001060 -0.000000528 -0.000000972 21 1 0.000001424 -0.000000211 -0.000000632 22 1 0.000001046 -0.000000606 -0.000000633 23 6 0.000001408 0.000001087 0.000000090 24 1 0.000000549 0.000000916 0.000000451 25 1 0.000000516 0.000000938 0.000000017 26 1 0.000000546 0.000000582 -0.000000748 27 1 0.000000628 0.000000644 -0.000000408 28 1 -0.000000916 -0.000000172 0.000000470 29 1 -0.000001275 0.000000543 0.000001283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007504 RMS 0.000001952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006555 RMS 0.000001280 Search for a local minimum. Step number 17 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 6 7 8 9 10 11 12 13 14 15 16 17 DE= -1.02D-07 DEPred=-3.95D-08 R= 2.58D+00 Trust test= 2.58D+00 RLast= 5.84D-03 DXMaxT set to 5.69D-01 ITU= 0 -1 1 0 1 1 1 1 1 0 1 1 1 0 1 1 0 Eigenvalues --- 0.00087 0.00205 0.00258 0.00275 0.00335 Eigenvalues --- 0.01100 0.01754 0.02460 0.02669 0.02792 Eigenvalues --- 0.02816 0.02855 0.02869 0.02881 0.02976 Eigenvalues --- 0.03482 0.03597 0.04483 0.04654 0.05083 Eigenvalues --- 0.05325 0.05423 0.05430 0.05447 0.05486 Eigenvalues --- 0.06436 0.06830 0.09605 0.13308 0.14337 Eigenvalues --- 0.14970 0.15908 0.15928 0.15975 0.15997 Eigenvalues --- 0.16001 0.16002 0.16006 0.16015 0.16024 Eigenvalues --- 0.16041 0.16204 0.16912 0.17334 0.20986 Eigenvalues --- 0.22005 0.22225 0.22649 0.24772 0.25047 Eigenvalues --- 0.26845 0.28678 0.28828 0.29528 0.30116 Eigenvalues --- 0.30615 0.31975 0.32014 0.32084 0.32119 Eigenvalues --- 0.32127 0.32161 0.32168 0.32184 0.32280 Eigenvalues --- 0.32407 0.32653 0.32889 0.33259 0.33287 Eigenvalues --- 0.33594 0.36375 0.38298 0.46867 0.51333 Eigenvalues --- 0.54343 0.55818 0.56630 0.57248 0.63023 Eigenvalues --- 0.98379 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-8.12676060D-10. 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: 1.48309 -0.42326 -0.05984 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00046706 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85706 -0.00000 0.00000 -0.00001 -0.00000 2.85706 R2 2.92824 0.00000 0.00001 0.00000 0.00001 2.92825 R3 2.07059 0.00000 0.00000 0.00000 0.00000 2.07059 R4 2.05815 -0.00000 0.00000 0.00000 0.00000 2.05815 R5 2.67957 -0.00000 -0.00001 -0.00001 -0.00002 2.67955 R6 2.64233 -0.00000 0.00000 -0.00000 -0.00000 2.64233 R7 2.65256 -0.00000 -0.00001 -0.00000 -0.00001 2.65255 R8 2.83349 0.00001 0.00001 -0.00000 0.00001 2.83350 R9 2.61814 -0.00000 0.00000 -0.00000 0.00000 2.61814 R10 2.04322 -0.00000 -0.00000 0.00000 0.00000 2.04322 R11 2.62487 -0.00000 0.00000 -0.00000 -0.00000 2.62487 R12 2.04681 0.00000 0.00000 -0.00000 0.00000 2.04681 R13 2.62339 -0.00000 -0.00000 -0.00000 -0.00001 2.62338 R14 2.04813 0.00000 0.00000 -0.00000 0.00000 2.04813 R15 2.04837 0.00000 0.00000 -0.00000 -0.00000 2.04837 R16 2.30032 -0.00001 -0.00001 -0.00000 -0.00001 2.30031 R17 2.87566 -0.00000 0.00000 -0.00001 -0.00000 2.87565 R18 2.06321 -0.00000 -0.00000 -0.00000 -0.00001 2.06320 R19 2.06614 0.00000 0.00001 -0.00000 0.00001 2.06615 R20 2.05571 0.00000 -0.00000 0.00001 0.00000 2.05571 R21 2.89517 0.00000 0.00000 -0.00000 0.00000 2.89518 R22 2.89488 -0.00000 0.00000 -0.00000 -0.00000 2.89488 R23 2.06468 -0.00000 -0.00000 0.00000 -0.00000 2.06468 R24 2.06361 -0.00000 0.00000 -0.00001 -0.00000 2.06360 R25 2.06996 -0.00000 -0.00000 -0.00000 -0.00000 2.06996 R26 2.06564 0.00000 -0.00000 0.00000 0.00000 2.06564 R27 2.06397 -0.00000 -0.00000 -0.00000 -0.00000 2.06397 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.06970 0.00000 0.00000 -0.00000 0.00000 2.06971 A1 2.01118 -0.00000 -0.00002 0.00001 -0.00001 2.01117 A2 1.88489 0.00000 0.00001 -0.00001 0.00000 1.88489 A3 1.91731 0.00000 0.00002 -0.00001 0.00000 1.91731 A4 1.88692 0.00000 -0.00001 0.00001 0.00001 1.88693 A5 1.88388 0.00000 0.00002 -0.00001 0.00001 1.88389 A6 1.87512 -0.00000 -0.00001 0.00000 -0.00001 1.87511 A7 2.17346 0.00000 -0.00000 -0.00001 -0.00002 2.17344 A8 2.05616 -0.00000 0.00000 0.00001 0.00001 2.05617 A9 2.05347 0.00000 -0.00000 0.00001 0.00000 2.05347 A10 2.07850 -0.00000 0.00001 -0.00000 0.00001 2.07851 A11 2.13994 0.00000 0.00000 -0.00001 -0.00001 2.13993 A12 2.06460 -0.00000 -0.00001 0.00001 0.00000 2.06460 A13 2.12917 0.00000 -0.00001 -0.00000 -0.00001 2.12916 A14 2.08557 0.00000 0.00001 0.00000 0.00001 2.08558 A15 2.06843 -0.00000 0.00000 0.00000 0.00000 2.06843 A16 2.07768 0.00000 0.00000 0.00000 0.00000 2.07768 A17 2.09833 0.00000 0.00000 -0.00000 0.00000 2.09833 A18 2.10711 -0.00000 -0.00000 -0.00000 -0.00001 2.10711 A19 2.08919 -0.00000 0.00000 -0.00000 0.00000 2.08919 A20 2.10123 -0.00000 -0.00001 0.00000 -0.00000 2.10123 A21 2.09275 0.00000 0.00000 -0.00000 0.00000 2.09275 A22 2.13793 0.00000 -0.00001 -0.00000 -0.00001 2.13792 A23 2.06622 -0.00000 -0.00000 0.00000 0.00000 2.06622 A24 2.07903 0.00000 0.00001 -0.00000 0.00000 2.07904 A25 2.13481 0.00000 -0.00001 0.00001 -0.00001 2.13480 A26 2.07365 0.00000 -0.00002 0.00001 -0.00001 2.07365 A27 2.07472 -0.00000 0.00003 -0.00002 0.00001 2.07474 A28 1.95373 0.00000 0.00004 -0.00000 0.00004 1.95377 A29 1.93446 -0.00000 -0.00004 -0.00001 -0.00006 1.93440 A30 1.88406 0.00000 0.00000 0.00001 0.00001 1.88407 A31 1.87829 0.00000 0.00000 0.00001 0.00001 1.87830 A32 1.91657 0.00000 0.00004 0.00000 0.00004 1.91661 A33 1.89617 -0.00000 -0.00004 -0.00000 -0.00004 1.89613 A34 1.96467 -0.00000 -0.00002 0.00001 -0.00001 1.96467 A35 1.91215 0.00000 -0.00000 0.00000 0.00000 1.91215 A36 1.87315 0.00000 -0.00001 0.00001 -0.00001 1.87314 A37 1.93517 0.00000 0.00001 -0.00001 0.00000 1.93517 A38 1.89441 0.00000 0.00001 -0.00000 0.00001 1.89442 A39 1.88132 -0.00000 0.00000 -0.00001 -0.00000 1.88132 A40 1.95597 -0.00000 0.00001 -0.00001 -0.00000 1.95596 A41 1.93953 -0.00000 -0.00001 0.00000 -0.00000 1.93952 A42 1.93002 0.00000 -0.00000 0.00000 0.00000 1.93003 A43 1.88241 0.00000 0.00001 0.00000 0.00001 1.88242 A44 1.87728 -0.00000 -0.00001 0.00000 -0.00001 1.87727 A45 1.87543 0.00000 0.00001 -0.00000 0.00000 1.87543 A46 1.93864 -0.00000 -0.00001 0.00000 -0.00001 1.93863 A47 1.93797 -0.00000 -0.00000 -0.00000 -0.00001 1.93796 A48 1.93848 0.00000 0.00001 0.00000 0.00001 1.93849 A49 1.88373 0.00000 0.00001 -0.00001 0.00000 1.88374 A50 1.88521 -0.00000 0.00000 0.00000 0.00000 1.88522 A51 1.87736 -0.00000 -0.00001 0.00000 -0.00000 1.87736 D1 1.46850 0.00000 0.00042 -0.00010 0.00033 1.46883 D2 -1.68822 0.00000 0.00037 -0.00010 0.00027 -1.68795 D3 -2.70353 0.00000 0.00040 -0.00008 0.00033 -2.70320 D4 0.42293 -0.00000 0.00035 -0.00008 0.00027 0.42320 D5 -0.66343 -0.00000 0.00041 -0.00009 0.00032 -0.66311 D6 2.46303 -0.00000 0.00035 -0.00009 0.00026 2.46329 D7 1.14261 -0.00000 0.00013 -0.00003 0.00010 1.14271 D8 -2.97879 0.00000 0.00013 -0.00004 0.00010 -2.97869 D9 -0.94068 -0.00000 0.00013 -0.00004 0.00009 -0.94059 D10 -0.96744 0.00000 0.00013 -0.00004 0.00010 -0.96734 D11 1.19435 0.00000 0.00014 -0.00004 0.00010 1.19444 D12 -3.05073 0.00000 0.00014 -0.00004 0.00009 -3.05064 D13 -2.99079 -0.00000 0.00014 -0.00004 0.00010 -2.99069 D14 -0.82900 -0.00000 0.00015 -0.00005 0.00010 -0.82890 D15 1.20910 -0.00000 0.00015 -0.00005 0.00010 1.20920 D16 -3.14060 -0.00000 -0.00003 -0.00000 -0.00004 -3.14064 D17 0.02009 -0.00000 -0.00011 -0.00004 -0.00014 0.01995 D18 0.01610 -0.00000 0.00002 -0.00000 0.00002 0.01612 D19 -3.10639 -0.00000 -0.00005 -0.00003 -0.00009 -3.10648 D20 3.12752 -0.00000 -0.00001 0.00000 -0.00000 3.12752 D21 -0.01484 -0.00000 -0.00000 -0.00000 -0.00001 -0.01485 D22 -0.02814 -0.00000 -0.00006 0.00000 -0.00006 -0.02820 D23 3.11268 -0.00000 -0.00006 -0.00001 -0.00006 3.11261 D24 0.00935 0.00000 0.00003 0.00000 0.00003 0.00939 D25 -3.13852 -0.00000 -0.00001 0.00000 -0.00000 -3.13852 D26 3.13267 0.00000 0.00010 0.00003 0.00014 3.13281 D27 -0.01520 0.00000 0.00007 0.00003 0.00010 -0.01510 D28 -0.25338 -0.00000 -0.00073 0.00001 -0.00073 -0.25410 D29 2.88510 -0.00000 -0.00071 0.00000 -0.00071 2.88439 D30 2.90717 -0.00000 -0.00081 -0.00002 -0.00084 2.90634 D31 -0.23754 -0.00000 -0.00079 -0.00003 -0.00082 -0.23835 D32 -0.02366 -0.00000 -0.00005 0.00000 -0.00005 -0.02371 D33 3.12961 -0.00000 -0.00003 -0.00000 -0.00003 3.12958 D34 3.12416 0.00000 -0.00002 -0.00000 -0.00002 3.12414 D35 -0.00576 0.00000 0.00000 -0.00000 -0.00000 -0.00576 D36 0.01190 -0.00000 0.00002 -0.00000 0.00002 0.01191 D37 -3.12383 -0.00000 0.00003 -0.00001 0.00002 -3.12381 D38 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D39 0.00602 -0.00000 0.00001 -0.00000 0.00000 0.00602 D40 0.01432 0.00000 0.00004 0.00000 0.00004 0.01436 D41 -3.12650 0.00000 0.00004 0.00001 0.00005 -3.12645 D42 -3.13311 0.00000 0.00003 0.00001 0.00003 -3.13308 D43 0.00926 0.00000 0.00003 0.00001 0.00004 0.00930 D44 -0.89253 0.00000 0.00052 0.00007 0.00059 -0.89194 D45 1.20469 0.00000 0.00051 0.00007 0.00059 1.20528 D46 -3.00383 -0.00000 0.00044 0.00007 0.00051 -3.00332 D47 2.24605 0.00000 0.00054 0.00007 0.00061 2.24666 D48 -1.93991 0.00000 0.00053 0.00007 0.00061 -1.93931 D49 0.13475 -0.00000 0.00046 0.00006 0.00053 0.13528 D50 -1.02671 0.00000 -0.00001 -0.00003 -0.00004 -1.02674 D51 1.08082 0.00000 -0.00000 -0.00003 -0.00003 1.08079 D52 -3.12110 0.00000 0.00000 -0.00003 -0.00002 -3.12113 D53 3.10750 -0.00000 -0.00001 -0.00003 -0.00004 3.10746 D54 -1.06816 -0.00000 0.00000 -0.00003 -0.00003 -1.06819 D55 1.01311 -0.00000 0.00000 -0.00003 -0.00003 1.01308 D56 1.04418 -0.00000 -0.00003 -0.00002 -0.00004 1.04414 D57 -3.13148 -0.00000 -0.00002 -0.00001 -0.00003 -3.13151 D58 -1.05022 0.00000 -0.00002 -0.00001 -0.00003 -1.05025 D59 1.03268 0.00000 -0.00001 0.00007 0.00006 1.03274 D60 3.12905 0.00000 -0.00001 0.00006 0.00005 3.12910 D61 -1.06591 0.00000 -0.00001 0.00006 0.00005 -1.06586 D62 -3.07152 -0.00000 -0.00002 0.00008 0.00005 -3.07146 D63 -0.97515 -0.00000 -0.00002 0.00007 0.00005 -0.97510 D64 1.11308 -0.00000 -0.00002 0.00007 0.00005 1.11313 D65 -1.00027 0.00000 0.00000 0.00006 0.00006 -1.00021 D66 1.09610 0.00000 0.00001 0.00005 0.00006 1.09616 D67 -3.09886 -0.00000 0.00000 0.00006 0.00006 -3.09880 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.002057 0.001800 NO RMS Displacement 0.000467 0.001200 YES Predicted change in Energy=-2.965491D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031745 -0.065256 -0.001204 2 6 0 0.000298 -0.055491 1.510327 3 6 0 1.151333 -0.069495 2.338290 4 6 0 0.989234 -0.059451 3.732534 5 6 0 -0.262685 -0.047271 4.325871 6 6 0 -1.391772 -0.016130 3.517433 7 6 0 -1.249139 -0.012180 2.136552 8 1 0 -2.136154 0.026554 1.514737 9 1 0 -2.381415 0.010545 3.958537 10 1 0 -0.354654 -0.050965 5.405078 11 1 0 1.862482 -0.067134 4.370052 12 6 0 2.544867 -0.070767 1.784819 13 8 0 2.780857 -0.318774 0.616678 14 6 0 3.704045 0.253347 2.715903 15 1 0 3.536525 1.179799 3.268758 16 1 0 3.850934 -0.546320 3.446921 17 1 0 4.604463 0.342029 2.111940 18 6 0 0.165024 -1.466089 -0.650084 19 6 0 -1.056220 -2.353577 -0.389049 20 1 0 -1.233702 -2.503796 0.677922 21 1 0 -1.962209 -1.915714 -0.821836 22 1 0 -0.919320 -3.338712 -0.842496 23 6 0 0.417358 -1.313059 -2.153293 24 1 0 1.327657 -0.739902 -2.342389 25 1 0 0.527974 -2.288590 -2.633921 26 1 0 -0.415769 -0.796498 -2.641776 27 1 0 1.043195 -1.945665 -0.211277 28 1 0 -0.897113 0.390348 -0.362080 29 1 0 0.856898 0.549581 -0.357985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511889 0.000000 3 C 2.593593 1.417957 0.000000 4 C 3.854558 2.432327 1.403671 0.000000 5 C 4.337117 2.827811 2.439347 1.385460 0.000000 6 C 3.796000 2.442925 2.803677 2.391095 1.389021 7 C 2.492686 1.398258 2.409616 2.749492 2.401549 8 H 2.646940 2.138031 3.390432 3.833285 3.379025 9 H 4.637741 3.416233 3.887405 3.378943 2.151115 10 H 5.420091 3.910895 3.416654 2.145580 1.083125 11 H 4.739144 3.412609 2.152626 1.081226 2.125719 12 C 3.083130 2.559377 1.499423 2.492732 3.786798 13 O 2.829075 2.932480 2.383577 3.603570 4.805723 14 C 4.579298 3.907242 2.600607 2.915746 4.291540 15 H 4.952404 4.137987 2.848798 2.870457 4.130035 16 H 5.167900 4.338054 2.957071 2.916837 4.235972 17 H 5.053811 4.660290 3.484924 3.982133 5.361172 18 C 1.549563 2.585401 3.442915 4.676034 5.191927 19 C 2.563300 3.163077 4.186729 5.141434 5.308409 20 H 2.830026 2.865283 3.790915 4.499658 4.503878 21 H 2.841387 3.570832 4.805107 5.735766 5.733963 22 H 3.511098 4.142585 5.009270 5.943655 6.162529 23 C 2.517379 3.895834 4.717996 6.044959 6.636583 24 H 2.759653 4.132036 4.731733 6.122273 6.890182 25 H 3.481473 4.737083 5.480496 6.761181 7.354410 26 H 2.776257 4.238179 5.271186 6.568797 7.009485 27 H 2.145484 2.761215 3.167333 4.371997 5.088706 28 H 1.095711 2.123682 3.420465 4.530616 4.750883 29 H 1.089126 2.142537 2.782057 4.137726 4.852649 6 7 8 9 10 6 C 0.000000 7 C 1.388233 0.000000 8 H 2.136988 1.083951 0.000000 9 H 1.083826 2.145272 2.456129 0.000000 10 H 2.154073 3.388933 4.279545 2.490788 0.000000 11 H 3.364480 3.830630 4.914335 4.264509 2.446882 12 C 4.301402 3.810725 4.689815 5.385157 4.638306 13 O 5.090855 4.317973 5.010265 6.158371 5.729915 14 C 5.165502 4.994015 5.966754 6.215780 4.878248 15 H 5.077420 5.060167 6.048624 6.071653 4.606508 16 H 5.269918 5.292742 6.317178 6.278059 4.665482 17 H 6.169158 5.864361 6.774370 7.233415 5.965906 18 C 4.679123 3.446600 3.494261 5.468473 6.240002 19 C 4.564740 3.449350 3.233524 5.123155 6.274243 20 H 3.778398 2.887211 2.813779 4.289708 5.397695 21 H 4.771066 3.589424 3.043392 5.170896 6.695967 22 H 5.501977 4.477647 4.285120 6.033670 7.082395 23 C 6.091970 4.782496 4.665772 6.851242 7.701808 24 H 6.500512 5.218273 5.240502 7.349970 7.957892 25 H 6.832909 5.576521 5.446910 7.563800 8.391156 26 H 6.284696 4.913459 4.573154 6.933918 8.081548 27 H 4.853395 3.808604 4.120320 5.739518 6.089935 28 H 3.931988 2.555213 2.278159 4.584227 5.809400 29 H 4.516127 3.312655 3.569174 5.423061 5.919578 11 12 13 14 15 11 H 0.000000 12 C 2.673779 0.000000 13 O 3.872280 1.217273 0.000000 14 C 2.496051 1.521730 2.363545 0.000000 15 H 2.360109 2.179307 3.138517 1.091799 0.000000 16 H 2.244044 2.166690 3.034323 1.093358 1.763543 17 H 3.575604 2.125875 2.449083 1.087836 1.783418 18 C 5.480895 3.679582 3.124676 5.177934 5.807329 19 C 6.032884 4.785890 4.458147 6.252752 6.852563 20 H 5.399584 4.628437 4.571078 6.011368 6.560212 21 H 6.708294 5.523785 5.207323 7.023308 7.520056 22 H 6.753689 5.439010 4.994049 6.851321 7.561343 23 C 6.796671 4.645245 3.774582 6.079885 6.733660 24 H 6.767239 4.354674 3.323435 5.676274 6.328454 25 H 7.468026 5.339649 4.418376 6.720825 7.478150 26 H 7.408653 5.374644 4.589571 6.839574 7.379756 27 H 5.018833 3.123244 2.520268 4.525943 5.300553 28 H 5.497065 4.082771 3.871470 5.537454 5.784753 29 H 4.872973 2.797441 2.325000 4.200332 4.553114 16 17 18 19 20 16 H 0.000000 17 H 1.771763 0.000000 18 C 5.587249 5.532331 0.000000 19 C 6.485445 6.750153 1.532061 0.000000 20 H 6.111677 6.651263 2.190176 1.092012 0.000000 21 H 7.340991 7.538277 2.181005 1.095374 1.768003 22 H 6.996561 7.265585 2.172450 1.093091 1.762837 23 C 6.613601 6.201884 1.531903 2.523226 3.487066 24 H 6.318268 5.634633 2.177833 3.478844 4.335223 25 H 7.145222 6.786834 2.178037 2.748335 3.757408 26 H 7.439058 7.006910 2.180025 2.812375 3.821554 27 H 4.819126 4.828406 1.092579 2.146053 2.507279 28 H 6.158716 6.032449 2.158110 2.748666 3.093697 29 H 4.964127 4.493089 2.151032 3.476969 3.842762 21 22 23 24 25 21 H 0.000000 22 H 1.764361 0.000000 23 C 2.792546 2.758290 0.000000 24 H 3.810227 3.748652 1.092204 0.000000 25 H 3.102209 2.531129 1.093115 1.767178 0.000000 26 H 2.637480 3.154968 1.095241 1.769850 1.765518 27 H 3.066942 2.488068 2.136185 2.465040 2.500451 28 H 2.581419 3.759944 2.799619 3.185700 3.790625 29 H 3.773619 4.302153 2.624071 2.412932 3.652847 26 27 28 29 26 H 0.000000 27 H 3.058838 0.000000 28 H 2.614825 3.040475 0.000000 29 H 2.940631 2.506488 1.761228 0.000000 Stoichiometry C12H16O Framework group C1[X(C12H16O)] Deg. of freedom 81 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 1.291381 -0.136367 -0.864563 2 6 0 -0.089435 -0.601756 -0.461362 3 6 0 -1.136724 0.257471 -0.042416 4 6 0 -2.376893 -0.298815 0.308039 5 6 0 -2.606480 -1.664524 0.267694 6 6 0 -1.587949 -2.507211 -0.158745 7 6 0 -0.359394 -1.972375 -0.521782 8 1 0 0.424182 -2.637218 -0.866661 9 1 0 -1.749082 -3.577540 -0.214522 10 1 0 -3.571408 -2.063937 0.554996 11 1 0 -3.180932 0.350553 0.625676 12 6 0 -0.983034 1.747674 0.020374 13 8 0 0.104353 2.292422 -0.030526 14 6 0 -2.231075 2.608896 0.148256 15 1 0 -2.980717 2.355121 -0.603849 16 1 0 -2.692320 2.481581 1.131351 17 1 0 -1.933485 3.649187 0.035900 18 6 0 2.283869 0.078788 0.305830 19 6 0 2.628242 -1.225542 1.032015 20 1 0 1.741393 -1.713464 1.441798 21 1 0 3.120405 -1.934740 0.357733 22 1 0 3.312600 -1.033841 1.862529 23 6 0 3.550781 0.764230 -0.215542 24 1 0 3.316286 1.728615 -0.671483 25 1 0 4.263780 0.939355 0.594313 26 1 0 4.051254 0.146249 -0.968655 27 1 0 1.806103 0.756731 1.017069 28 1 0 1.717962 -0.886890 -1.539341 29 1 0 1.219422 0.798045 -1.419441 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0105894 0.6676469 0.4352406 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 783.4699018596 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 447 RedAO= T EigKep= 1.71D-06 NBF= 447 NBsUse= 445 1.00D-06 EigRej= 8.52D-07 NBFU= 445 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146497/Gau-2730849.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000029 -0.000007 -0.000060 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) = -542.309737874 A.U. after 8 cycles NFock= 8 Conv=0.45D-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 0.000000569 -0.000000384 -0.000000172 2 6 -0.000000668 -0.000000342 0.000001013 3 6 -0.000003176 0.000000643 0.000000329 4 6 0.000000052 -0.000000729 0.000000175 5 6 -0.000001013 -0.000000920 -0.000000467 6 6 -0.000000106 -0.000000876 0.000000103 7 6 0.000000412 -0.000001241 -0.000000272 8 1 -0.000000355 -0.000000735 -0.000000311 9 1 -0.000000615 -0.000001822 -0.000000358 10 1 -0.000000733 -0.000001269 0.000000015 11 1 -0.000000108 0.000000171 0.000000316 12 6 0.000002378 -0.000000413 -0.000000811 13 8 -0.000000613 0.000001174 0.000001190 14 6 -0.000000871 0.000001194 0.000000757 15 1 -0.000000876 0.000000363 0.000001069 16 1 -0.000000589 0.000000152 0.000000620 17 1 -0.000000598 0.000000973 0.000000934 18 6 -0.000000064 0.000000239 -0.000000523 19 6 0.000000634 -0.000000268 -0.000000436 20 1 0.000000540 -0.000000271 -0.000000428 21 1 0.000000648 -0.000000385 -0.000000795 22 1 0.000001269 0.000000210 -0.000000908 23 6 0.000000532 0.000001266 -0.000000088 24 1 0.000000663 0.000001224 -0.000000258 25 1 0.000001251 0.000000732 -0.000000420 26 1 0.000000759 0.000000653 -0.000000195 27 1 0.000000521 0.000000748 -0.000000041 28 1 0.000000008 -0.000000323 -0.000000146 29 1 0.000000146 0.000000236 0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003176 RMS 0.000000800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001971 RMS 0.000000365 Search for a local minimum. Step number 18 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.76D-08 DEPred=-2.97D-09 R= 5.95D+00 Trust test= 5.95D+00 RLast= 2.26D-03 DXMaxT set to 5.69D-01 ITU= 0 0 -1 1 0 1 1 1 1 1 0 1 1 1 0 1 1 0 Eigenvalues --- 0.00089 0.00203 0.00259 0.00278 0.00337 Eigenvalues --- 0.01073 0.01749 0.02403 0.02655 0.02783 Eigenvalues --- 0.02818 0.02855 0.02870 0.02880 0.02981 Eigenvalues --- 0.03484 0.03609 0.04473 0.04658 0.05091 Eigenvalues --- 0.05327 0.05430 0.05440 0.05447 0.05487 Eigenvalues --- 0.06403 0.06826 0.09604 0.13266 0.14324 Eigenvalues --- 0.15018 0.15905 0.15921 0.15953 0.15996 Eigenvalues --- 0.16001 0.16001 0.16007 0.16015 0.16023 Eigenvalues --- 0.16047 0.16210 0.16952 0.17398 0.20986 Eigenvalues --- 0.22005 0.22147 0.22671 0.24768 0.24959 Eigenvalues --- 0.26947 0.28676 0.28869 0.29538 0.30131 Eigenvalues --- 0.30790 0.31959 0.32013 0.32086 0.32120 Eigenvalues --- 0.32129 0.32162 0.32167 0.32191 0.32315 Eigenvalues --- 0.32426 0.32664 0.32890 0.33259 0.33288 Eigenvalues --- 0.33578 0.36641 0.38433 0.46862 0.51607 Eigenvalues --- 0.54610 0.55821 0.56889 0.57277 0.62724 Eigenvalues --- 0.98168 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-6.83555830D-11. 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. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.97257 0.02743 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001998 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85706 0.00000 0.00000 0.00000 0.00000 2.85706 R2 2.92825 -0.00000 -0.00000 -0.00000 -0.00000 2.92825 R3 2.07059 -0.00000 -0.00000 -0.00000 -0.00000 2.07059 R4 2.05815 0.00000 -0.00000 -0.00000 -0.00000 2.05815 R5 2.67955 -0.00000 0.00000 -0.00000 -0.00000 2.67955 R6 2.64233 -0.00000 0.00000 -0.00000 -0.00000 2.64232 R7 2.65255 -0.00000 0.00000 -0.00000 -0.00000 2.65255 R8 2.83350 0.00000 -0.00000 0.00001 0.00000 2.83350 R9 2.61814 -0.00000 -0.00000 0.00000 0.00000 2.61814 R10 2.04322 0.00000 -0.00000 0.00000 0.00000 2.04322 R11 2.62487 -0.00000 0.00000 -0.00000 -0.00000 2.62487 R12 2.04681 0.00000 -0.00000 0.00000 0.00000 2.04681 R13 2.62338 0.00000 0.00000 0.00000 0.00000 2.62338 R14 2.04813 -0.00000 -0.00000 -0.00000 -0.00000 2.04813 R15 2.04837 0.00000 0.00000 0.00000 0.00000 2.04837 R16 2.30031 -0.00000 0.00000 -0.00000 -0.00000 2.30031 R17 2.87565 -0.00000 0.00000 -0.00000 -0.00000 2.87565 R18 2.06320 0.00000 0.00000 -0.00000 -0.00000 2.06320 R19 2.06615 0.00000 -0.00000 0.00000 0.00000 2.06615 R20 2.05571 -0.00000 -0.00000 -0.00000 -0.00000 2.05571 R21 2.89518 0.00000 -0.00000 0.00000 0.00000 2.89518 R22 2.89488 0.00000 0.00000 0.00000 0.00000 2.89488 R23 2.06468 -0.00000 0.00000 0.00000 0.00000 2.06468 R24 2.06360 0.00000 0.00000 0.00000 0.00000 2.06360 R25 2.06996 0.00000 0.00000 0.00000 0.00000 2.06996 R26 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R27 2.06397 0.00000 0.00000 0.00000 0.00000 2.06397 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.06971 -0.00000 -0.00000 -0.00000 -0.00000 2.06970 A1 2.01117 0.00000 0.00000 0.00000 0.00000 2.01117 A2 1.88489 0.00000 -0.00000 0.00000 0.00000 1.88489 A3 1.91731 -0.00000 -0.00000 0.00000 0.00000 1.91731 A4 1.88693 -0.00000 -0.00000 -0.00000 -0.00000 1.88693 A5 1.88389 -0.00000 -0.00000 -0.00000 -0.00000 1.88388 A6 1.87511 0.00000 0.00000 0.00000 0.00000 1.87511 A7 2.17344 0.00000 0.00000 -0.00000 0.00000 2.17344 A8 2.05617 0.00000 -0.00000 0.00000 0.00000 2.05617 A9 2.05347 -0.00000 -0.00000 -0.00000 -0.00000 2.05347 A10 2.07851 0.00000 -0.00000 0.00000 0.00000 2.07851 A11 2.13993 0.00000 0.00000 0.00000 0.00000 2.13993 A12 2.06460 -0.00000 -0.00000 -0.00001 -0.00001 2.06459 A13 2.12916 -0.00000 0.00000 -0.00000 -0.00000 2.12916 A14 2.08558 -0.00000 -0.00000 -0.00000 -0.00000 2.08558 A15 2.06843 0.00000 -0.00000 0.00000 0.00000 2.06843 A16 2.07768 -0.00000 -0.00000 -0.00000 -0.00000 2.07768 A17 2.09833 -0.00000 -0.00000 -0.00000 -0.00000 2.09833 A18 2.10711 0.00000 0.00000 0.00000 0.00000 2.10711 A19 2.08919 0.00000 -0.00000 0.00000 0.00000 2.08919 A20 2.10123 -0.00000 0.00000 -0.00000 0.00000 2.10123 A21 2.09275 -0.00000 -0.00000 -0.00000 -0.00000 2.09275 A22 2.13792 0.00000 0.00000 -0.00000 0.00000 2.13792 A23 2.06622 0.00000 -0.00000 0.00000 -0.00000 2.06622 A24 2.07904 -0.00000 -0.00000 0.00000 0.00000 2.07904 A25 2.13480 0.00000 0.00000 0.00000 0.00000 2.13480 A26 2.07365 -0.00000 0.00000 -0.00000 -0.00000 2.07364 A27 2.07474 0.00000 -0.00000 0.00000 0.00000 2.07474 A28 1.95377 0.00000 -0.00000 0.00000 0.00000 1.95377 A29 1.93440 -0.00000 0.00000 -0.00000 -0.00000 1.93440 A30 1.88407 0.00000 -0.00000 0.00000 0.00000 1.88407 A31 1.87830 0.00000 -0.00000 0.00000 -0.00000 1.87830 A32 1.91661 0.00000 -0.00000 0.00000 0.00000 1.91661 A33 1.89613 0.00000 0.00000 0.00000 0.00000 1.89613 A34 1.96467 0.00000 0.00000 -0.00000 -0.00000 1.96467 A35 1.91215 -0.00000 -0.00000 -0.00000 -0.00000 1.91215 A36 1.87314 -0.00000 0.00000 -0.00000 -0.00000 1.87314 A37 1.93517 0.00000 -0.00000 0.00000 0.00000 1.93517 A38 1.89442 -0.00000 -0.00000 0.00000 0.00000 1.89442 A39 1.88132 0.00000 0.00000 0.00000 0.00000 1.88132 A40 1.95596 -0.00000 0.00000 0.00000 0.00000 1.95597 A41 1.93952 0.00000 0.00000 -0.00000 -0.00000 1.93952 A42 1.93003 -0.00000 -0.00000 -0.00000 -0.00000 1.93002 A43 1.88242 -0.00000 -0.00000 0.00000 0.00000 1.88242 A44 1.87727 0.00000 0.00000 0.00000 0.00000 1.87727 A45 1.87543 0.00000 -0.00000 -0.00000 -0.00000 1.87543 A46 1.93863 0.00000 0.00000 0.00000 0.00000 1.93864 A47 1.93796 -0.00000 0.00000 -0.00000 -0.00000 1.93796 A48 1.93849 0.00000 -0.00000 0.00000 0.00000 1.93849 A49 1.88374 -0.00000 -0.00000 -0.00000 -0.00000 1.88374 A50 1.88522 -0.00000 -0.00000 -0.00000 -0.00000 1.88522 A51 1.87736 0.00000 0.00000 0.00000 0.00000 1.87736 D1 1.46883 0.00000 -0.00001 0.00002 0.00001 1.46884 D2 -1.68795 0.00000 -0.00001 0.00002 0.00001 -1.68794 D3 -2.70320 0.00000 -0.00001 0.00002 0.00001 -2.70319 D4 0.42320 0.00000 -0.00001 0.00002 0.00001 0.42321 D5 -0.66311 0.00000 -0.00001 0.00002 0.00001 -0.66310 D6 2.46329 0.00000 -0.00001 0.00002 0.00001 2.46331 D7 1.14271 -0.00000 -0.00000 0.00000 0.00000 1.14271 D8 -2.97869 0.00000 -0.00000 0.00001 0.00000 -2.97869 D9 -0.94059 -0.00000 -0.00000 0.00001 0.00000 -0.94059 D10 -0.96734 -0.00000 -0.00000 0.00000 0.00000 -0.96734 D11 1.19444 0.00000 -0.00000 0.00001 0.00000 1.19445 D12 -3.05064 -0.00000 -0.00000 0.00001 0.00000 -3.05063 D13 -2.99069 0.00000 -0.00000 0.00000 0.00000 -2.99069 D14 -0.82890 0.00000 -0.00000 0.00001 0.00000 -0.82890 D15 1.20920 0.00000 -0.00000 0.00001 0.00000 1.20920 D16 -3.14064 -0.00000 0.00000 -0.00001 -0.00000 -3.14065 D17 0.01995 -0.00000 0.00000 -0.00001 -0.00001 0.01994 D18 0.01612 -0.00000 -0.00000 -0.00001 -0.00001 0.01611 D19 -3.10648 -0.00000 0.00000 -0.00001 -0.00001 -3.10649 D20 3.12752 0.00000 0.00000 0.00000 0.00000 3.12752 D21 -0.01485 -0.00000 0.00000 -0.00000 -0.00000 -0.01485 D22 -0.02820 0.00000 0.00000 0.00000 0.00000 -0.02820 D23 3.11261 -0.00000 0.00000 -0.00000 0.00000 3.11261 D24 0.00939 0.00000 -0.00000 0.00000 0.00000 0.00939 D25 -3.13852 0.00000 0.00000 0.00001 0.00001 -3.13851 D26 3.13281 0.00000 -0.00000 0.00001 0.00001 3.13282 D27 -0.01510 0.00000 -0.00000 0.00002 0.00001 -0.01509 D28 -0.25410 0.00000 0.00002 0.00002 0.00004 -0.25406 D29 2.88439 0.00000 0.00002 0.00002 0.00004 2.88443 D30 2.90634 0.00000 0.00002 0.00001 0.00004 2.90637 D31 -0.23835 0.00000 0.00002 0.00002 0.00004 -0.23831 D32 -0.02371 -0.00000 0.00000 0.00000 0.00000 -0.02371 D33 3.12958 -0.00000 0.00000 -0.00000 0.00000 3.12958 D34 3.12414 -0.00000 0.00000 -0.00000 -0.00000 3.12413 D35 -0.00576 -0.00000 0.00000 -0.00000 -0.00000 -0.00576 D36 0.01191 -0.00000 -0.00000 -0.00000 -0.00000 0.01191 D37 -3.12381 -0.00000 -0.00000 -0.00000 -0.00001 -3.12382 D38 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D39 0.00602 -0.00000 -0.00000 -0.00000 -0.00000 0.00602 D40 0.01436 0.00000 -0.00000 0.00000 0.00000 0.01436 D41 -3.12645 0.00000 -0.00000 0.00001 0.00000 -3.12645 D42 -3.13308 0.00000 -0.00000 0.00000 0.00000 -3.13308 D43 0.00930 0.00000 -0.00000 0.00001 0.00001 0.00930 D44 -0.89194 0.00000 -0.00002 0.00000 -0.00001 -0.89195 D45 1.20528 -0.00000 -0.00002 0.00000 -0.00001 1.20527 D46 -3.00332 -0.00000 -0.00001 0.00000 -0.00001 -3.00333 D47 2.24666 0.00000 -0.00002 0.00001 -0.00001 2.24665 D48 -1.93931 0.00000 -0.00002 0.00001 -0.00001 -1.93931 D49 0.13528 -0.00000 -0.00001 0.00001 -0.00001 0.13527 D50 -1.02674 0.00000 0.00000 0.00002 0.00002 -1.02672 D51 1.08079 0.00000 0.00000 0.00002 0.00002 1.08082 D52 -3.12113 -0.00000 0.00000 0.00002 0.00002 -3.12110 D53 3.10746 0.00000 0.00000 0.00002 0.00002 3.10749 D54 -1.06819 0.00000 0.00000 0.00002 0.00002 -1.06816 D55 1.01308 0.00000 0.00000 0.00002 0.00002 1.01310 D56 1.04414 -0.00000 0.00000 0.00002 0.00002 1.04416 D57 -3.13151 -0.00000 0.00000 0.00002 0.00002 -3.13149 D58 -1.05025 -0.00000 0.00000 0.00002 0.00002 -1.05023 D59 1.03274 -0.00000 -0.00000 -0.00001 -0.00001 1.03272 D60 3.12910 -0.00000 -0.00000 -0.00001 -0.00001 3.12909 D61 -1.06586 -0.00000 -0.00000 -0.00001 -0.00001 -1.06587 D62 -3.07146 -0.00000 -0.00000 -0.00001 -0.00001 -3.07148 D63 -0.97510 -0.00000 -0.00000 -0.00001 -0.00001 -0.97511 D64 1.11313 -0.00000 -0.00000 -0.00001 -0.00001 1.11311 D65 -1.00021 0.00000 -0.00000 -0.00001 -0.00001 -1.00021 D66 1.09616 0.00000 -0.00000 -0.00001 -0.00001 1.09615 D67 -3.09880 0.00000 -0.00000 -0.00001 -0.00001 -3.09881 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000099 0.001800 YES RMS Displacement 0.000020 0.001200 YES Predicted change in Energy=-7.470962D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5119 -DE/DX = 0.0 ! ! R2 R(1,18) 1.5496 -DE/DX = 0.0 ! ! R3 R(1,28) 1.0957 -DE/DX = 0.0 ! ! R4 R(1,29) 1.0891 -DE/DX = 0.0 ! ! R5 R(2,3) 1.418 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3983 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4037 -DE/DX = 0.0 ! ! R8 R(3,12) 1.4994 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3855 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0812 -DE/DX = 0.0 ! ! R11 R(5,6) 1.389 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0831 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3882 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0838 -DE/DX = 0.0 ! ! R15 R(7,8) 1.084 -DE/DX = 0.0 ! ! R16 R(12,13) 1.2173 -DE/DX = 0.0 ! ! R17 R(12,14) 1.5217 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0918 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0934 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0878 -DE/DX = 0.0 ! ! R21 R(18,19) 1.5321 -DE/DX = 0.0 ! ! R22 R(18,23) 1.5319 -DE/DX = 0.0 ! ! R23 R(18,27) 1.0926 -DE/DX = 0.0 ! ! R24 R(19,20) 1.092 -DE/DX = 0.0 ! ! R25 R(19,21) 1.0954 -DE/DX = 0.0 ! ! R26 R(19,22) 1.0931 -DE/DX = 0.0 ! ! R27 R(23,24) 1.0922 -DE/DX = 0.0 ! ! R28 R(23,25) 1.0931 -DE/DX = 0.0 ! ! R29 R(23,26) 1.0952 -DE/DX = 0.0 ! ! A1 A(2,1,18) 115.2316 -DE/DX = 0.0 ! ! A2 A(2,1,28) 107.9964 -DE/DX = 0.0 ! ! A3 A(2,1,29) 109.8537 -DE/DX = 0.0 ! ! A4 A(18,1,28) 108.1131 -DE/DX = 0.0 ! ! A5 A(18,1,29) 107.9387 -DE/DX = 0.0 ! ! A6 A(28,1,29) 107.4357 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.5292 -DE/DX = 0.0 ! ! A8 A(1,2,7) 117.81 -DE/DX = 0.0 ! ! A9 A(3,2,7) 117.6554 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.0897 -DE/DX = 0.0 ! ! A11 A(2,3,12) 122.609 -DE/DX = 0.0 ! ! A12 A(4,3,12) 118.2927 -DE/DX = 0.0 ! ! A13 A(3,4,5) 121.9918 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.4949 -DE/DX = 0.0 ! ! A15 A(5,4,11) 118.5123 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.0424 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.2257 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.7285 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.7017 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.3915 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.906 -DE/DX = 0.0 ! ! A22 A(2,7,6) 122.4939 -DE/DX = 0.0 ! ! A23 A(2,7,8) 118.3859 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.1202 -DE/DX = 0.0 ! ! A25 A(3,12,13) 122.3151 -DE/DX = 0.0 ! ! A26 A(3,12,14) 118.8111 -DE/DX = 0.0 ! ! A27 A(13,12,14) 118.8736 -DE/DX = 0.0 ! ! A28 A(12,14,15) 111.9429 -DE/DX = 0.0 ! ! A29 A(12,14,16) 110.8332 -DE/DX = 0.0 ! ! A30 A(12,14,17) 107.9492 -DE/DX = 0.0 ! ! A31 A(15,14,16) 107.6184 -DE/DX = 0.0 ! ! A32 A(15,14,17) 109.8135 -DE/DX = 0.0 ! ! A33 A(16,14,17) 108.6404 -DE/DX = 0.0 ! ! A34 A(1,18,19) 112.5673 -DE/DX = 0.0 ! ! A35 A(1,18,23) 109.5584 -DE/DX = 0.0 ! ! A36 A(1,18,27) 107.3231 -DE/DX = 0.0 ! ! A37 A(19,18,23) 110.8768 -DE/DX = 0.0 ! ! A38 A(19,18,27) 108.542 -DE/DX = 0.0 ! ! A39 A(23,18,27) 107.7916 -DE/DX = 0.0 ! ! A40 A(18,19,20) 112.0685 -DE/DX = 0.0 ! ! A41 A(18,19,21) 111.1265 -DE/DX = 0.0 ! ! A42 A(18,19,22) 110.5823 -DE/DX = 0.0 ! ! A43 A(20,19,21) 107.8548 -DE/DX = 0.0 ! ! A44 A(20,19,22) 107.5596 -DE/DX = 0.0 ! ! A45 A(21,19,22) 107.4544 -DE/DX = 0.0 ! ! A46 A(18,23,24) 111.0755 -DE/DX = 0.0 ! ! A47 A(18,23,25) 111.0369 -DE/DX = 0.0 ! ! A48 A(18,23,26) 111.0675 -DE/DX = 0.0 ! ! A49 A(24,23,25) 107.9302 -DE/DX = 0.0 ! ! A50 A(24,23,26) 108.0151 -DE/DX = 0.0 ! ! A51 A(25,23,26) 107.5646 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) 84.1576 -DE/DX = 0.0 ! ! D2 D(18,1,2,7) -96.7126 -DE/DX = 0.0 ! ! D3 D(28,1,2,3) -154.8821 -DE/DX = 0.0 ! ! D4 D(28,1,2,7) 24.2477 -DE/DX = 0.0 ! ! D5 D(29,1,2,3) -37.9936 -DE/DX = 0.0 ! ! D6 D(29,1,2,7) 141.1362 -DE/DX = 0.0 ! ! D7 D(2,1,18,19) 65.4722 -DE/DX = 0.0 ! ! D8 D(2,1,18,23) -170.6665 -DE/DX = 0.0 ! ! D9 D(2,1,18,27) -53.8918 -DE/DX = 0.0 ! ! D10 D(28,1,18,19) -55.4246 -DE/DX = 0.0 ! ! D11 D(28,1,18,23) 68.4366 -DE/DX = 0.0 ! ! D12 D(28,1,18,27) -174.7887 -DE/DX = 0.0 ! ! D13 D(29,1,18,19) -171.3539 -DE/DX = 0.0 ! ! D14 D(29,1,18,23) -47.4927 -DE/DX = 0.0 ! ! D15 D(29,1,18,27) 69.282 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -179.9455 -DE/DX = 0.0 ! ! D17 D(1,2,3,12) 1.1428 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) 0.9235 -DE/DX = 0.0 ! ! D19 D(7,2,3,12) -177.9882 -DE/DX = 0.0 ! ! D20 D(1,2,7,6) 179.1936 -DE/DX = 0.0 ! ! D21 D(1,2,7,8) -0.851 -DE/DX = 0.0 ! ! D22 D(3,2,7,6) -1.6157 -DE/DX = 0.0 ! ! D23 D(3,2,7,8) 178.3397 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) 0.5379 -DE/DX = 0.0 ! ! D25 D(2,3,4,11) -179.824 -DE/DX = 0.0 ! ! D26 D(12,3,4,5) 179.4967 -DE/DX = 0.0 ! ! D27 D(12,3,4,11) -0.8651 -DE/DX = 0.0 ! ! D28 D(2,3,12,13) -14.5591 -DE/DX = 0.0 ! ! D29 D(2,3,12,14) 165.2634 -DE/DX = 0.0 ! ! D30 D(4,3,12,13) 166.521 -DE/DX = 0.0 ! ! D31 D(4,3,12,14) -13.6566 -DE/DX = 0.0 ! ! D32 D(3,4,5,6) -1.3585 -DE/DX = 0.0 ! ! D33 D(3,4,5,10) 179.3117 -DE/DX = 0.0 ! ! D34 D(11,4,5,6) 178.9999 -DE/DX = 0.0 ! ! D35 D(11,4,5,10) -0.3299 -DE/DX = 0.0 ! ! D36 D(4,5,6,7) 0.6824 -DE/DX = 0.0 ! ! D37 D(4,5,6,9) -178.9812 -DE/DX = 0.0 ! ! D38 D(10,5,6,7) -179.9912 -DE/DX = 0.0 ! ! D39 D(10,5,6,9) 0.3452 -DE/DX = 0.0 ! ! D40 D(5,6,7,2) 0.8225 -DE/DX = 0.0 ! ! D41 D(5,6,7,8) -179.1326 -DE/DX = 0.0 ! ! D42 D(9,6,7,2) -179.5122 -DE/DX = 0.0 ! ! D43 D(9,6,7,8) 0.5327 -DE/DX = 0.0 ! ! D44 D(3,12,14,15) -51.1045 -DE/DX = 0.0 ! ! D45 D(3,12,14,16) 69.0574 -DE/DX = 0.0 ! ! D46 D(3,12,14,17) -172.0775 -DE/DX = 0.0 ! ! D47 D(13,12,14,15) 128.7241 -DE/DX = 0.0 ! ! D48 D(13,12,14,16) -111.114 -DE/DX = 0.0 ! ! D49 D(13,12,14,17) 7.7511 -DE/DX = 0.0 ! ! D50 D(1,18,19,20) -58.828 -DE/DX = 0.0 ! ! D51 D(1,18,19,21) 61.9249 -DE/DX = 0.0 ! ! D52 D(1,18,19,22) -178.8274 -DE/DX = 0.0 ! ! D53 D(23,18,19,20) 178.0445 -DE/DX = 0.0 ! ! D54 D(23,18,19,21) -61.2025 -DE/DX = 0.0 ! ! D55 D(23,18,19,22) 58.0452 -DE/DX = 0.0 ! ! D56 D(27,18,19,20) 59.8246 -DE/DX = 0.0 ! ! D57 D(27,18,19,21) -179.4224 -DE/DX = 0.0 ! ! D58 D(27,18,19,22) -60.1747 -DE/DX = 0.0 ! ! D59 D(1,18,23,24) 59.1715 -DE/DX = 0.0 ! ! D60 D(1,18,23,25) 179.2844 -DE/DX = 0.0 ! ! D61 D(1,18,23,26) -61.0692 -DE/DX = 0.0 ! ! D62 D(19,18,23,24) -175.9819 -DE/DX = 0.0 ! ! D63 D(19,18,23,25) -55.869 -DE/DX = 0.0 ! ! D64 D(19,18,23,26) 63.7774 -DE/DX = 0.0 ! ! D65 D(27,18,23,24) -57.3075 -DE/DX = 0.0 ! ! D66 D(27,18,23,25) 62.8053 -DE/DX = 0.0 ! ! D67 D(27,18,23,26) -177.5482 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031745 -0.065256 -0.001204 2 6 0 0.000298 -0.055491 1.510327 3 6 0 1.151333 -0.069495 2.338290 4 6 0 0.989234 -0.059451 3.732534 5 6 0 -0.262685 -0.047271 4.325871 6 6 0 -1.391772 -0.016130 3.517433 7 6 0 -1.249139 -0.012180 2.136552 8 1 0 -2.136154 0.026554 1.514737 9 1 0 -2.381415 0.010545 3.958537 10 1 0 -0.354654 -0.050965 5.405078 11 1 0 1.862482 -0.067134 4.370052 12 6 0 2.544867 -0.070767 1.784819 13 8 0 2.780857 -0.318774 0.616678 14 6 0 3.704045 0.253347 2.715903 15 1 0 3.536525 1.179799 3.268758 16 1 0 3.850934 -0.546320 3.446921 17 1 0 4.604463 0.342029 2.111940 18 6 0 0.165024 -1.466089 -0.650084 19 6 0 -1.056220 -2.353577 -0.389049 20 1 0 -1.233702 -2.503796 0.677922 21 1 0 -1.962209 -1.915714 -0.821836 22 1 0 -0.919320 -3.338712 -0.842496 23 6 0 0.417358 -1.313059 -2.153293 24 1 0 1.327657 -0.739902 -2.342389 25 1 0 0.527974 -2.288590 -2.633921 26 1 0 -0.415769 -0.796498 -2.641776 27 1 0 1.043195 -1.945665 -0.211277 28 1 0 -0.897113 0.390348 -0.362080 29 1 0 0.856898 0.549581 -0.357985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511889 0.000000 3 C 2.593593 1.417957 0.000000 4 C 3.854558 2.432327 1.403671 0.000000 5 C 4.337117 2.827811 2.439347 1.385460 0.000000 6 C 3.796000 2.442925 2.803677 2.391095 1.389021 7 C 2.492686 1.398258 2.409616 2.749492 2.401549 8 H 2.646940 2.138031 3.390432 3.833285 3.379025 9 H 4.637741 3.416233 3.887405 3.378943 2.151115 10 H 5.420091 3.910895 3.416654 2.145580 1.083125 11 H 4.739144 3.412609 2.152626 1.081226 2.125719 12 C 3.083130 2.559377 1.499423 2.492732 3.786798 13 O 2.829075 2.932480 2.383577 3.603570 4.805723 14 C 4.579298 3.907242 2.600607 2.915746 4.291540 15 H 4.952404 4.137987 2.848798 2.870457 4.130035 16 H 5.167900 4.338054 2.957071 2.916837 4.235972 17 H 5.053811 4.660290 3.484924 3.982133 5.361172 18 C 1.549563 2.585401 3.442915 4.676034 5.191927 19 C 2.563300 3.163077 4.186729 5.141434 5.308409 20 H 2.830026 2.865283 3.790915 4.499658 4.503878 21 H 2.841387 3.570832 4.805107 5.735766 5.733963 22 H 3.511098 4.142585 5.009270 5.943655 6.162529 23 C 2.517379 3.895834 4.717996 6.044959 6.636583 24 H 2.759653 4.132036 4.731733 6.122273 6.890182 25 H 3.481473 4.737083 5.480496 6.761181 7.354410 26 H 2.776257 4.238179 5.271186 6.568797 7.009485 27 H 2.145484 2.761215 3.167333 4.371997 5.088706 28 H 1.095711 2.123682 3.420465 4.530616 4.750883 29 H 1.089126 2.142537 2.782057 4.137726 4.852649 6 7 8 9 10 6 C 0.000000 7 C 1.388233 0.000000 8 H 2.136988 1.083951 0.000000 9 H 1.083826 2.145272 2.456129 0.000000 10 H 2.154073 3.388933 4.279545 2.490788 0.000000 11 H 3.364480 3.830630 4.914335 4.264509 2.446882 12 C 4.301402 3.810725 4.689815 5.385157 4.638306 13 O 5.090855 4.317973 5.010265 6.158371 5.729915 14 C 5.165502 4.994015 5.966754 6.215780 4.878248 15 H 5.077420 5.060167 6.048624 6.071653 4.606508 16 H 5.269918 5.292742 6.317178 6.278059 4.665482 17 H 6.169158 5.864361 6.774370 7.233415 5.965906 18 C 4.679123 3.446600 3.494261 5.468473 6.240002 19 C 4.564740 3.449350 3.233524 5.123155 6.274243 20 H 3.778398 2.887211 2.813779 4.289708 5.397695 21 H 4.771066 3.589424 3.043392 5.170896 6.695967 22 H 5.501977 4.477647 4.285120 6.033670 7.082395 23 C 6.091970 4.782496 4.665772 6.851242 7.701808 24 H 6.500512 5.218273 5.240502 7.349970 7.957892 25 H 6.832909 5.576521 5.446910 7.563800 8.391156 26 H 6.284696 4.913459 4.573154 6.933918 8.081548 27 H 4.853395 3.808604 4.120320 5.739518 6.089935 28 H 3.931988 2.555213 2.278159 4.584227 5.809400 29 H 4.516127 3.312655 3.569174 5.423061 5.919578 11 12 13 14 15 11 H 0.000000 12 C 2.673779 0.000000 13 O 3.872280 1.217273 0.000000 14 C 2.496051 1.521730 2.363545 0.000000 15 H 2.360109 2.179307 3.138517 1.091799 0.000000 16 H 2.244044 2.166690 3.034323 1.093358 1.763543 17 H 3.575604 2.125875 2.449083 1.087836 1.783418 18 C 5.480895 3.679582 3.124676 5.177934 5.807329 19 C 6.032884 4.785890 4.458147 6.252752 6.852563 20 H 5.399584 4.628437 4.571078 6.011368 6.560212 21 H 6.708294 5.523785 5.207323 7.023308 7.520056 22 H 6.753689 5.439010 4.994049 6.851321 7.561343 23 C 6.796671 4.645245 3.774582 6.079885 6.733660 24 H 6.767239 4.354674 3.323435 5.676274 6.328454 25 H 7.468026 5.339649 4.418376 6.720825 7.478150 26 H 7.408653 5.374644 4.589571 6.839574 7.379756 27 H 5.018833 3.123244 2.520268 4.525943 5.300553 28 H 5.497065 4.082771 3.871470 5.537454 5.784753 29 H 4.872973 2.797441 2.325000 4.200332 4.553114 16 17 18 19 20 16 H 0.000000 17 H 1.771763 0.000000 18 C 5.587249 5.532331 0.000000 19 C 6.485445 6.750153 1.532061 0.000000 20 H 6.111677 6.651263 2.190176 1.092012 0.000000 21 H 7.340991 7.538277 2.181005 1.095374 1.768003 22 H 6.996561 7.265585 2.172450 1.093091 1.762837 23 C 6.613601 6.201884 1.531903 2.523226 3.487066 24 H 6.318268 5.634633 2.177833 3.478844 4.335223 25 H 7.145222 6.786834 2.178037 2.748335 3.757408 26 H 7.439058 7.006910 2.180025 2.812375 3.821554 27 H 4.819126 4.828406 1.092579 2.146053 2.507279 28 H 6.158716 6.032449 2.158110 2.748666 3.093697 29 H 4.964127 4.493089 2.151032 3.476969 3.842762 21 22 23 24 25 21 H 0.000000 22 H 1.764361 0.000000 23 C 2.792546 2.758290 0.000000 24 H 3.810227 3.748652 1.092204 0.000000 25 H 3.102209 2.531129 1.093115 1.767178 0.000000 26 H 2.637480 3.154968 1.095241 1.769850 1.765518 27 H 3.066942 2.488068 2.136185 2.465040 2.500451 28 H 2.581419 3.759944 2.799619 3.185700 3.790625 29 H 3.773619 4.302153 2.624071 2.412932 3.652847 26 27 28 29 26 H 0.000000 27 H 3.058838 0.000000 28 H 2.614825 3.040475 0.000000 29 H 2.940631 2.506488 1.761228 0.000000 Stoichiometry C12H16O Framework group C1[X(C12H16O)] Deg. of freedom 81 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 1.291381 -0.136367 -0.864563 2 6 0 -0.089435 -0.601756 -0.461362 3 6 0 -1.136724 0.257471 -0.042416 4 6 0 -2.376893 -0.298815 0.308039 5 6 0 -2.606480 -1.664524 0.267694 6 6 0 -1.587949 -2.507211 -0.158745 7 6 0 -0.359394 -1.972375 -0.521782 8 1 0 0.424182 -2.637218 -0.866661 9 1 0 -1.749082 -3.577540 -0.214522 10 1 0 -3.571408 -2.063937 0.554996 11 1 0 -3.180932 0.350553 0.625676 12 6 0 -0.983034 1.747674 0.020374 13 8 0 0.104353 2.292422 -0.030526 14 6 0 -2.231075 2.608896 0.148256 15 1 0 -2.980717 2.355121 -0.603849 16 1 0 -2.692320 2.481581 1.131351 17 1 0 -1.933485 3.649187 0.035900 18 6 0 2.283869 0.078788 0.305830 19 6 0 2.628242 -1.225542 1.032015 20 1 0 1.741393 -1.713464 1.441798 21 1 0 3.120405 -1.934740 0.357733 22 1 0 3.312600 -1.033841 1.862529 23 6 0 3.550781 0.764230 -0.215542 24 1 0 3.316286 1.728615 -0.671483 25 1 0 4.263780 0.939355 0.594313 26 1 0 4.051254 0.146249 -0.968655 27 1 0 1.806103 0.756731 1.017069 28 1 0 1.717962 -0.886890 -1.539341 29 1 0 1.219422 0.798045 -1.419441 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0105894 0.6676469 0.4352406 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.11272 -10.26607 -10.19727 -10.19306 -10.18963 Alpha occ. eigenvalues -- -10.18857 -10.18402 -10.18073 -10.17536 -10.16656 Alpha occ. eigenvalues -- -10.16411 -10.15036 -10.14807 -1.04798 -0.87593 Alpha occ. eigenvalues -- -0.80995 -0.78307 -0.76498 -0.73646 -0.68520 Alpha occ. eigenvalues -- -0.67770 -0.63702 -0.60542 -0.56847 -0.54592 Alpha occ. eigenvalues -- -0.51382 -0.48430 -0.47135 -0.45963 -0.45325 Alpha occ. eigenvalues -- -0.44758 -0.43580 -0.43384 -0.42032 -0.39893 Alpha occ. eigenvalues -- -0.39425 -0.38572 -0.38032 -0.37815 -0.36519 Alpha occ. eigenvalues -- -0.35911 -0.35487 -0.33078 -0.32426 -0.31867 Alpha occ. eigenvalues -- -0.27052 -0.25964 -0.25406 Alpha virt. eigenvalues -- -0.06701 -0.02453 -0.00351 0.00927 0.01439 Alpha virt. eigenvalues -- 0.02078 0.02605 0.03031 0.03329 0.03876 Alpha virt. eigenvalues -- 0.04606 0.05431 0.05687 0.05969 0.06664 Alpha virt. eigenvalues -- 0.06837 0.07201 0.07737 0.08681 0.08966 Alpha virt. eigenvalues -- 0.09758 0.10096 0.10852 0.10954 0.11464 Alpha virt. eigenvalues -- 0.12042 0.12157 0.13027 0.13194 0.13770 Alpha virt. eigenvalues -- 0.14595 0.14856 0.15333 0.16106 0.16505 Alpha virt. eigenvalues -- 0.16634 0.17250 0.17611 0.17909 0.18701 Alpha virt. eigenvalues -- 0.18755 0.19271 0.19853 0.20268 0.20308 Alpha virt. eigenvalues -- 0.20789 0.21341 0.21770 0.22342 0.22459 Alpha virt. eigenvalues -- 0.22553 0.22936 0.23217 0.23709 0.23988 Alpha virt. eigenvalues -- 0.24597 0.25519 0.26031 0.26378 0.26578 Alpha virt. eigenvalues -- 0.27190 0.27428 0.27720 0.28586 0.28883 Alpha virt. eigenvalues -- 0.29315 0.29898 0.30582 0.31731 0.32064 Alpha virt. eigenvalues -- 0.32736 0.33400 0.33653 0.34249 0.34943 Alpha virt. eigenvalues -- 0.35385 0.36798 0.37592 0.39181 0.40443 Alpha virt. eigenvalues -- 0.41541 0.43396 0.43504 0.44882 0.45356 Alpha virt. eigenvalues -- 0.46539 0.47816 0.48579 0.49683 0.50729 Alpha virt. eigenvalues -- 0.51242 0.51711 0.52131 0.52378 0.53369 Alpha virt. eigenvalues -- 0.53828 0.54398 0.54856 0.56321 0.56904 Alpha virt. eigenvalues -- 0.58115 0.58739 0.58835 0.59942 0.60376 Alpha virt. eigenvalues -- 0.60850 0.61522 0.62128 0.62561 0.62721 Alpha virt. eigenvalues -- 0.63816 0.64476 0.65324 0.65617 0.65959 Alpha virt. eigenvalues -- 0.66440 0.66938 0.68186 0.68948 0.69189 Alpha virt. eigenvalues -- 0.70197 0.70350 0.71033 0.72225 0.72543 Alpha virt. eigenvalues -- 0.73001 0.73932 0.75174 0.75728 0.76077 Alpha virt. eigenvalues -- 0.76533 0.77365 0.77666 0.78591 0.79660 Alpha virt. eigenvalues -- 0.79741 0.80317 0.81189 0.82328 0.83826 Alpha virt. eigenvalues -- 0.84480 0.84661 0.85709 0.86962 0.88038 Alpha virt. eigenvalues -- 0.88271 0.91298 0.91536 0.94230 0.95440 Alpha virt. eigenvalues -- 0.95812 0.96915 0.98536 1.00307 1.01558 Alpha virt. eigenvalues -- 1.02676 1.03481 1.05095 1.06204 1.07158 Alpha virt. eigenvalues -- 1.08469 1.10343 1.10964 1.11991 1.14896 Alpha virt. eigenvalues -- 1.15405 1.15718 1.15845 1.17564 1.18943 Alpha virt. eigenvalues -- 1.19846 1.21557 1.23192 1.24170 1.24953 Alpha virt. eigenvalues -- 1.25192 1.26483 1.27787 1.28513 1.30499 Alpha virt. eigenvalues -- 1.30933 1.31766 1.33001 1.33921 1.34594 Alpha virt. eigenvalues -- 1.35410 1.35701 1.37071 1.39090 1.39619 Alpha virt. eigenvalues -- 1.39836 1.41759 1.43768 1.44188 1.45120 Alpha virt. eigenvalues -- 1.47316 1.48326 1.48895 1.51156 1.51937 Alpha virt. eigenvalues -- 1.52892 1.55279 1.57739 1.58053 1.59529 Alpha virt. eigenvalues -- 1.62211 1.64766 1.66244 1.67217 1.68261 Alpha virt. eigenvalues -- 1.69968 1.72226 1.76219 1.76588 1.79487 Alpha virt. eigenvalues -- 1.81362 1.82805 1.83604 1.85812 1.87983 Alpha virt. eigenvalues -- 1.88774 1.91465 1.94577 1.96169 1.96930 Alpha virt. eigenvalues -- 1.98268 2.01525 2.02092 2.04476 2.09000 Alpha virt. eigenvalues -- 2.10567 2.14696 2.15227 2.15300 2.17800 Alpha virt. eigenvalues -- 2.21969 2.23202 2.24077 2.26229 2.26802 Alpha virt. eigenvalues -- 2.27742 2.31463 2.32330 2.32983 2.34361 Alpha virt. eigenvalues -- 2.35208 2.36485 2.39378 2.39607 2.40924 Alpha virt. eigenvalues -- 2.41309 2.42375 2.43757 2.46846 2.48623 Alpha virt. eigenvalues -- 2.49451 2.54370 2.56912 2.60837 2.62323 Alpha virt. eigenvalues -- 2.63805 2.65282 2.66130 2.67079 2.67845 Alpha virt. eigenvalues -- 2.68811 2.71655 2.73065 2.75199 2.75760 Alpha virt. eigenvalues -- 2.76384 2.77587 2.81013 2.81803 2.84134 Alpha virt. eigenvalues -- 2.84723 2.86507 2.87735 2.89646 2.90412 Alpha virt. eigenvalues -- 2.92668 2.94335 2.97094 2.98107 3.00377 Alpha virt. eigenvalues -- 3.05077 3.08255 3.10391 3.11974 3.12293 Alpha virt. eigenvalues -- 3.13802 3.15200 3.17479 3.19100 3.20513 Alpha virt. eigenvalues -- 3.20730 3.22392 3.25764 3.26432 3.28276 Alpha virt. eigenvalues -- 3.29196 3.30150 3.31648 3.32679 3.34150 Alpha virt. eigenvalues -- 3.35465 3.35942 3.37223 3.38636 3.39814 Alpha virt. eigenvalues -- 3.41406 3.44237 3.44674 3.46359 3.47591 Alpha virt. eigenvalues -- 3.48739 3.50210 3.51913 3.52404 3.53504 Alpha virt. eigenvalues -- 3.54322 3.55540 3.57405 3.58351 3.58664 Alpha virt. eigenvalues -- 3.60296 3.61474 3.61962 3.63425 3.64410 Alpha virt. eigenvalues -- 3.65707 3.66588 3.68066 3.69422 3.70134 Alpha virt. eigenvalues -- 3.71893 3.74040 3.75227 3.76689 3.77652 Alpha virt. eigenvalues -- 3.78664 3.79245 3.80524 3.82666 3.85837 Alpha virt. eigenvalues -- 3.86722 3.89741 3.91284 3.93082 3.94113 Alpha virt. eigenvalues -- 3.95836 3.99530 4.01877 4.04425 4.06074 Alpha virt. eigenvalues -- 4.13466 4.16491 4.20079 4.22182 4.23075 Alpha virt. eigenvalues -- 4.26174 4.27430 4.29849 4.30477 4.33089 Alpha virt. eigenvalues -- 4.35273 4.40031 4.40940 4.51495 4.53841 Alpha virt. eigenvalues -- 4.59213 4.61660 4.70378 4.86890 4.91531 Alpha virt. eigenvalues -- 5.10479 5.28774 5.44057 6.06734 6.85485 Alpha virt. eigenvalues -- 6.93743 7.06295 7.28131 7.29151 23.67205 Alpha virt. eigenvalues -- 23.87104 23.93736 23.97787 24.00602 24.03243 Alpha virt. eigenvalues -- 24.05153 24.07319 24.09185 24.13521 24.20054 Alpha virt. eigenvalues -- 24.29727 50.05100 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 9.772902 -1.761264 -1.254695 -0.524729 0.102488 -0.477640 2 C -1.761264 6.478278 1.170848 -0.190532 0.061555 -0.297214 3 C -1.254695 1.170848 6.634887 -0.127650 -0.555701 0.259764 4 C -0.524729 -0.190532 -0.127650 5.821131 0.473621 0.123558 5 C 0.102488 0.061555 -0.555701 0.473621 5.637099 0.181580 6 C -0.477640 -0.297214 0.259764 0.123558 0.181580 5.849147 7 C 0.962824 -0.293598 -0.532692 -0.013791 -0.068437 0.239120 8 H -0.002203 -0.060972 -0.002439 0.002463 0.026574 -0.037866 9 H 0.002417 0.000755 0.008373 0.011630 -0.060023 0.399539 10 H 0.002416 0.011338 0.007422 -0.031631 0.398837 -0.066466 11 H 0.001636 0.008439 -0.109522 0.401200 0.000432 0.018203 12 C -0.505832 0.090523 -0.464885 0.565232 -0.002492 0.109733 13 O -0.032129 -0.055904 0.048345 -0.037783 0.013518 -0.015999 14 C 0.007593 -0.098051 0.038601 -0.131272 0.011928 -0.045226 15 H -0.001409 0.000533 0.022908 -0.001571 -0.006678 0.001126 16 H 0.005016 0.004602 -0.021454 0.003994 0.024037 -0.000228 17 H -0.002922 -0.002737 -0.002735 -0.002444 -0.002341 0.000289 18 C -0.754173 0.201164 0.192702 0.092554 -0.007494 0.098740 19 C -0.195748 0.174809 0.070118 -0.002837 0.015504 -0.036149 20 H -0.002449 -0.018105 -0.008126 0.003923 0.001330 -0.005060 21 H -0.014892 0.028843 0.001025 -0.000309 -0.000797 -0.001156 22 H 0.008342 0.010561 0.002559 -0.000371 -0.000249 -0.000551 23 C 0.543008 -0.231868 -0.133085 -0.016110 -0.000626 -0.009111 24 H -0.009548 0.012581 -0.002153 -0.001132 -0.000013 0.000169 25 H 0.010199 0.005595 0.001384 -0.000183 -0.000028 0.000369 26 H -0.016588 -0.021932 -0.000226 0.000557 0.000084 -0.000787 27 H -0.067905 0.012026 0.001322 -0.001523 -0.000189 0.000374 28 H 0.458146 -0.109445 -0.007348 -0.005952 -0.001026 0.023376 29 H 0.484890 -0.072945 -0.035068 0.003555 0.005978 -0.011229 7 8 9 10 11 12 1 C 0.962824 -0.002203 0.002417 0.002416 0.001636 -0.505832 2 C -0.293598 -0.060972 0.000755 0.011338 0.008439 0.090523 3 C -0.532692 -0.002439 0.008373 0.007422 -0.109522 -0.464885 4 C -0.013791 0.002463 0.011630 -0.031631 0.401200 0.565232 5 C -0.068437 0.026574 -0.060023 0.398837 0.000432 -0.002492 6 C 0.239120 -0.037866 0.399539 -0.066466 0.018203 0.109733 7 C 5.952211 0.411892 -0.027062 0.018254 0.003514 -0.338090 8 H 0.411892 0.583398 -0.006152 -0.000429 0.000109 -0.002769 9 H -0.027062 -0.006152 0.585677 -0.005182 -0.000466 0.000622 10 H 0.018254 -0.000429 -0.005182 0.586628 -0.006062 -0.002650 11 H 0.003514 0.000109 -0.000466 -0.006062 0.591008 0.012998 12 C -0.338090 -0.002769 0.000622 -0.002650 0.012998 6.385580 13 O -0.020600 0.000182 -0.000004 0.000020 0.000336 0.269589 14 C -0.008499 0.000170 -0.000006 0.001592 -0.011973 -0.267171 15 H 0.001043 -0.000002 0.000001 -0.000006 -0.001945 -0.038223 16 H -0.000799 -0.000000 0.000001 -0.000012 -0.000304 -0.036246 17 H -0.000423 -0.000000 -0.000000 -0.000001 0.000248 -0.048897 18 C 0.064648 -0.000926 -0.000608 -0.000128 -0.000521 -0.015837 19 C -0.083269 -0.002922 0.000282 -0.000014 0.000034 -0.027787 20 H 0.027973 -0.001369 0.000019 0.000000 -0.000004 -0.005530 21 H -0.020540 -0.000131 0.000002 0.000000 -0.000000 0.002760 22 H -0.004743 0.000103 -0.000000 -0.000000 0.000000 0.000915 23 C 0.048408 0.000646 -0.000065 0.000003 0.000016 0.023419 24 H -0.007124 0.000011 -0.000000 0.000000 0.000000 0.008615 25 H 0.001301 0.000011 0.000000 -0.000000 0.000000 0.000238 26 H 0.004060 0.000017 -0.000000 0.000000 -0.000000 -0.001475 27 H -0.013780 0.000079 -0.000001 0.000001 0.000015 0.022883 28 H 0.018249 0.005098 -0.000105 -0.000000 0.000031 0.002415 29 H 0.006156 0.000400 0.000020 -0.000004 -0.000053 0.015562 13 14 15 16 17 18 1 C -0.032129 0.007593 -0.001409 0.005016 -0.002922 -0.754173 2 C -0.055904 -0.098051 0.000533 0.004602 -0.002737 0.201164 3 C 0.048345 0.038601 0.022908 -0.021454 -0.002735 0.192702 4 C -0.037783 -0.131272 -0.001571 0.003994 -0.002444 0.092554 5 C 0.013518 0.011928 -0.006678 0.024037 -0.002341 -0.007494 6 C -0.015999 -0.045226 0.001126 -0.000228 0.000289 0.098740 7 C -0.020600 -0.008499 0.001043 -0.000799 -0.000423 0.064648 8 H 0.000182 0.000170 -0.000002 -0.000000 -0.000000 -0.000926 9 H -0.000004 -0.000006 0.000001 0.000001 -0.000000 -0.000608 10 H 0.000020 0.001592 -0.000006 -0.000012 -0.000001 -0.000128 11 H 0.000336 -0.011973 -0.001945 -0.000304 0.000248 -0.000521 12 C 0.269589 -0.267171 -0.038223 -0.036246 -0.048897 -0.015837 13 O 8.290590 -0.010396 0.002551 0.003485 0.001651 -0.002148 14 C -0.010396 5.951710 0.389233 0.382122 0.443148 -0.035795 15 H 0.002551 0.389233 0.545102 -0.033092 -0.021916 0.000548 16 H 0.003485 0.382122 -0.033092 0.547624 -0.022130 0.000776 17 H 0.001651 0.443148 -0.021916 -0.022130 0.510314 0.000363 18 C -0.002148 -0.035795 0.000548 0.000776 0.000363 5.583119 19 C 0.020927 -0.000752 0.000109 0.000097 0.000045 0.208517 20 H 0.000090 -0.000142 -0.000000 0.000001 -0.000000 -0.030566 21 H -0.000144 -0.000023 -0.000000 0.000000 0.000000 -0.034739 22 H 0.000036 0.000159 -0.000000 0.000000 0.000000 -0.035195 23 C -0.029155 -0.001109 -0.000146 0.000057 -0.000267 -0.167496 24 H 0.001522 0.000627 -0.000001 -0.000001 0.000002 -0.064755 25 H 0.000288 0.000113 0.000000 0.000000 0.000000 -0.035792 26 H -0.000278 0.000044 -0.000000 0.000000 -0.000000 0.003420 27 H -0.003615 0.006675 0.000002 -0.000025 0.000001 0.436807 28 H 0.002651 0.001062 -0.000003 -0.000002 -0.000001 -0.051282 29 H -0.008588 0.001971 0.000038 -0.000016 0.000031 -0.047845 19 20 21 22 23 24 1 C -0.195748 -0.002449 -0.014892 0.008342 0.543008 -0.009548 2 C 0.174809 -0.018105 0.028843 0.010561 -0.231868 0.012581 3 C 0.070118 -0.008126 0.001025 0.002559 -0.133085 -0.002153 4 C -0.002837 0.003923 -0.000309 -0.000371 -0.016110 -0.001132 5 C 0.015504 0.001330 -0.000797 -0.000249 -0.000626 -0.000013 6 C -0.036149 -0.005060 -0.001156 -0.000551 -0.009111 0.000169 7 C -0.083269 0.027973 -0.020540 -0.004743 0.048408 -0.007124 8 H -0.002922 -0.001369 -0.000131 0.000103 0.000646 0.000011 9 H 0.000282 0.000019 0.000002 -0.000000 -0.000065 -0.000000 10 H -0.000014 0.000000 0.000000 -0.000000 0.000003 0.000000 11 H 0.000034 -0.000004 -0.000000 0.000000 0.000016 0.000000 12 C -0.027787 -0.005530 0.002760 0.000915 0.023419 0.008615 13 O 0.020927 0.000090 -0.000144 0.000036 -0.029155 0.001522 14 C -0.000752 -0.000142 -0.000023 0.000159 -0.001109 0.000627 15 H 0.000109 -0.000000 -0.000000 -0.000000 -0.000146 -0.000001 16 H 0.000097 0.000001 0.000000 0.000000 0.000057 -0.000001 17 H 0.000045 -0.000000 0.000000 0.000000 -0.000267 0.000002 18 C 0.208517 -0.030566 -0.034739 -0.035195 -0.167496 -0.064755 19 C 5.483762 0.415426 0.412156 0.404561 -0.260621 0.005933 20 H 0.415426 0.560459 -0.035847 -0.026304 0.007262 -0.000404 21 H 0.412156 -0.035847 0.570988 -0.032461 -0.001217 -0.000208 22 H 0.404561 -0.026304 -0.032461 0.574596 -0.012210 0.000155 23 C -0.260621 0.007262 -0.001217 -0.012210 5.607834 0.435766 24 H 0.005933 -0.000404 -0.000208 0.000155 0.435766 0.554476 25 H -0.014909 0.000065 -0.000409 0.003504 0.403099 -0.025259 26 H 0.005639 -0.000229 0.003837 -0.000460 0.393225 -0.034129 27 H -0.046052 -0.006556 0.008221 -0.006467 -0.035232 -0.005913 28 H -0.014616 -0.000313 0.001978 -0.000043 0.002313 -0.000248 29 H 0.014084 -0.000232 0.000056 -0.000237 -0.013186 0.004245 25 26 27 28 29 1 C 0.010199 -0.016588 -0.067905 0.458146 0.484890 2 C 0.005595 -0.021932 0.012026 -0.109445 -0.072945 3 C 0.001384 -0.000226 0.001322 -0.007348 -0.035068 4 C -0.000183 0.000557 -0.001523 -0.005952 0.003555 5 C -0.000028 0.000084 -0.000189 -0.001026 0.005978 6 C 0.000369 -0.000787 0.000374 0.023376 -0.011229 7 C 0.001301 0.004060 -0.013780 0.018249 0.006156 8 H 0.000011 0.000017 0.000079 0.005098 0.000400 9 H 0.000000 -0.000000 -0.000001 -0.000105 0.000020 10 H -0.000000 0.000000 0.000001 -0.000000 -0.000004 11 H 0.000000 -0.000000 0.000015 0.000031 -0.000053 12 C 0.000238 -0.001475 0.022883 0.002415 0.015562 13 O 0.000288 -0.000278 -0.003615 0.002651 -0.008588 14 C 0.000113 0.000044 0.006675 0.001062 0.001971 15 H 0.000000 -0.000000 0.000002 -0.000003 0.000038 16 H 0.000000 0.000000 -0.000025 -0.000002 -0.000016 17 H 0.000000 -0.000000 0.000001 -0.000001 0.000031 18 C -0.035792 0.003420 0.436807 -0.051282 -0.047845 19 C -0.014909 0.005639 -0.046052 -0.014616 0.014084 20 H 0.000065 -0.000229 -0.006556 -0.000313 -0.000232 21 H -0.000409 0.003837 0.008221 0.001978 0.000056 22 H 0.003504 -0.000460 -0.006467 -0.000043 -0.000237 23 C 0.403099 0.393225 -0.035232 0.002313 -0.013186 24 H -0.025259 -0.034129 -0.005913 -0.000248 0.004245 25 H 0.576820 -0.032779 -0.005941 -0.000274 0.000319 26 H -0.032779 0.574814 0.008144 0.003924 -0.000557 27 H -0.005941 0.008144 0.612827 0.008409 -0.004522 28 H -0.000274 0.003924 0.008409 0.597113 -0.036323 29 H 0.000319 -0.000557 -0.004522 -0.036323 0.565636 Mulliken charges: 1 1 C -0.737751 2 C 0.942116 3 C 0.797520 4 C -0.413600 5 C -0.248472 6 C -0.300407 7 C -0.326206 8 H 0.087024 9 H 0.090336 10 H 0.086074 11 H 0.092633 12 C 0.246799 13 O -0.439039 14 C -0.626332 15 H 0.141794 16 H 0.142498 17 H 0.150722 18 C 0.401942 19 C -0.546327 20 H 0.124687 21 H 0.113007 22 H 0.113799 23 C -0.553554 24 H 0.126785 25 H 0.112268 26 H 0.111674 27 H 0.079934 28 H 0.102214 29 H 0.127862 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.507675 2 C 0.942116 3 C 0.797520 4 C -0.320967 5 C -0.162398 6 C -0.210071 7 C -0.239181 12 C 0.246799 13 O -0.439039 14 C -0.191318 18 C 0.481876 19 C -0.194835 23 C -0.202827 Electronic spatial extent (au): = 2692.6784 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2286 Y= -1.5702 Z= 0.1055 Tot= 2.7282 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.3728 YY= -79.9680 ZZ= -81.6639 XY= -3.3962 XZ= -2.0404 YZ= 1.2080 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2954 YY= -1.2997 ZZ= -2.9957 XY= -3.3962 XZ= -2.0404 YZ= 1.2080 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.8022 YYY= -13.4605 ZZZ= 1.4185 XYY= -18.2949 XXY= 5.9275 XXZ= 7.6397 XZZ= 3.6793 YZZ= 9.0394 YYZ= -2.9857 XYZ= 3.0080 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2154.7093 YYYY= -1303.3083 ZZZZ= -255.4040 XXXY= 5.0853 XXXZ= -15.6889 YYYX= -1.6325 YYYZ= 10.5104 ZZZX= 0.4466 ZZZY= 1.5019 XXYY= -559.1593 XXZZ= -406.3787 YYZZ= -270.9547 XXYZ= 2.0020 YYXZ= -10.0108 ZZXY= -9.3826 N-N= 7.834699018596D+02 E-N=-2.827118774334D+03 KE= 5.398998198230D+02 B after Tr= -0.039877 0.056705 -0.012395 Rot= 0.999982 -0.000232 0.000024 -0.005939 Ang= -0.68 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 H,7,B7,6,A6,5,D5,0 H,6,B8,5,A7,4,D6,0 H,5,B9,4,A8,3,D7,0 H,4,B10,3,A9,2,D8,0 C,3,B11,2,A10,7,D9,0 O,12,B12,3,A11,2,D10,0 C,12,B13,3,A12,2,D11,0 H,14,B14,12,A13,3,D12,0 H,14,B15,12,A14,3,D13,0 H,14,B16,12,A15,3,D14,0 C,1,B17,2,A16,3,D15,0 C,18,B18,1,A17,2,D16,0 H,19,B19,18,A18,1,D17,0 H,19,B20,18,A19,1,D18,0 H,19,B21,18,A20,1,D19,0 C,18,B22,1,A21,2,D20,0 H,23,B23,18,A22,1,D21,0 H,23,B24,18,A23,1,D22,0 H,23,B25,18,A24,1,D23,0 H,18,B26,1,A25,2,D24,0 H,1,B27,2,A26,3,D25,0 H,1,B28,2,A27,3,D26,0 Variables: B1=1.51188933 B2=1.41795657 B3=1.40367093 B4=1.38545979 B5=1.38902072 B6=1.38823277 B7=1.08395098 B8=1.0838261 B9=1.08312526 B10=1.08122629 B11=1.49942275 B12=1.21727252 B13=1.52173008 B14=1.09179947 B15=1.09335755 B16=1.08783648 B17=1.54956257 B18=1.53206141 B19=1.0920123 B20=1.0953737 B21=1.0930909 B22=1.53190284 B23=1.09220375 B24=1.09311546 B25=1.09524078 B26=1.09257902 B27=1.0957106 B28=1.08912553 A1=124.52920014 A2=119.08966663 A3=121.99175452 A4=119.04240666 A5=119.70169249 A6=119.12016803 A7=120.39146824 A8=120.2256787 A9=119.49493943 A10=122.60899957 A11=122.31505755 A12=118.81114002 A13=111.94293869 A14=110.83318789 A15=107.94916641 A16=115.23162927 A17=112.56727091 A18=112.06853744 A19=111.12647454 A20=110.58232407 A21=109.55835198 A22=111.07551302 A23=111.03686683 A24=111.06750463 A25=107.32313746 A26=107.99639576 A27=109.85370492 D1=-179.94547628 D2=0.53785727 D3=-1.35851621 D4=0.68242841 D5=-179.13256463 D6=-178.98116257 D7=179.31165104 D8=-179.82401833 D9=-177.98823914 D10=-14.55905419 D11=165.26335962 D12=-51.10453617 D13=69.05738398 D14=-172.07746321 D15=84.15757948 D16=65.47223845 D17=-58.82802237 D18=61.92492207 D19=-178.82737872 D20=-170.66651575 D21=59.17150515 D22=179.28438371 D23=-61.06916027 D24=-53.89183033 D25=-154.88207722 D26=-37.99362411 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C12H16O1\BESSELMAN\07-A ug-2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C12H16O 2′-isobutylacetophenone\\0,1\C,0.0317448122,-0.0652557535,-0.0012040 25\C,0.0002975287,-0.0554914822,1.5103266837\C,1.1513325472,-0.0694946 456,2.3382899236\C,0.9892344239,-0.0594508905,3.7325335863\C,-0.262684 8089,-0.0472713535,4.3258705137\C,-1.391771647,-0.0161297017,3.5174327 137\C,-1.2491392595,-0.0121801211,2.1365523329\H,-2.1361538775,0.02655 42008,1.514736894\H,-2.3814151802,0.0105449922,3.9585371721\H,-0.35465 37489,-0.0509646803,5.4050778164\H,1.8624818341,-0.0671335358,4.370052 3925\C,2.544866527,-0.0707672965,1.7848190495\O,2.780857104,-0.3187737 887,0.6166779557\C,3.704045,0.2533468417,2.7159032135\H,3.536525449,1. 179799496,3.2687583043\H,3.8509335983,-0.5463200633,3.4469212178\H,4.6 044629084,0.3420287368,2.1119402009\C,0.1650243158,-1.4660894997,-0.65 00842419\C,-1.0562203933,-2.3535769194,-0.3890486071\H,-1.2337021267,- 2.5037956911,0.6779215961\H,-1.9622087826,-1.9157138331,-0.8218355109\ H,-0.9193195197,-3.3387118896,-0.8424964706\C,0.4173583408,-1.31305859 64,-2.1532926121\H,1.3276567211,-0.7399020965,-2.3423892041\H,0.527974 4957,-2.2885903789,-2.6339205532\H,-0.4157692744,-0.796498186,-2.64177 60566\H,1.0431953631,-1.9456649208,-0.2112768332\H,-0.8971125225,0.390 3475378,-0.3620799263\H,0.85689816,0.5495807165,-0.3579847556\\Version =ES64L-G16RevC.01\State=1-A\HF=-542.3097379\RMSD=4.520e-09\RMSF=8.000e -07\Dipole=-0.3606517,0.186876,0.9935428\Quadrupole=0.8803658,-2.60375 05,1.7233847,0.1999965,3.4582979,0.5175238\PG=C01 [X(C12H16O1)]\\@ The archive entry for this job was punched. TRUTH, IN SCIENCE, CAN BE DEFINED AS THE WORKING HYPOTHESIS BEST FITTED TO OPEN THE WAY TO THE NEXT BETTER ONE. -- KONRAD LORENZ Job cpu time: 0 days 4 hours 49 minutes 10.0 seconds. Elapsed time: 0 days 4 hours 50 minutes 5.5 seconds. File lengths (MBytes): RWF= 124 Int= 0 D2E= 0 Chk= 16 Scr= 1 Normal termination of Gaussian 16 at Wed Aug 7 00:29:50 2024. 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-1704971/146497/Gau-2730849.chk" --------------------------------- C12H16O 2′-isobutylacetophenone --------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0317448122,-0.0652557535,-0.001204025 C,0,0.0002975287,-0.0554914822,1.5103266837 C,0,1.1513325472,-0.0694946456,2.3382899236 C,0,0.9892344239,-0.0594508905,3.7325335863 C,0,-0.2626848089,-0.0472713535,4.3258705137 C,0,-1.391771647,-0.0161297017,3.5174327137 C,0,-1.2491392595,-0.0121801211,2.1365523329 H,0,-2.1361538775,0.0265542008,1.514736894 H,0,-2.3814151802,0.0105449922,3.9585371721 H,0,-0.3546537489,-0.0509646803,5.4050778164 H,0,1.8624818341,-0.0671335358,4.3700523925 C,0,2.544866527,-0.0707672965,1.7848190495 O,0,2.780857104,-0.3187737887,0.6166779557 C,0,3.704045,0.2533468417,2.7159032135 H,0,3.536525449,1.179799496,3.2687583043 H,0,3.8509335983,-0.5463200633,3.4469212178 H,0,4.6044629084,0.3420287368,2.1119402009 C,0,0.1650243158,-1.4660894997,-0.6500842419 C,0,-1.0562203933,-2.3535769194,-0.3890486071 H,0,-1.2337021267,-2.5037956911,0.6779215961 H,0,-1.9622087826,-1.9157138331,-0.8218355109 H,0,-0.9193195197,-3.3387118896,-0.8424964706 C,0,0.4173583408,-1.3130585964,-2.1532926121 H,0,1.3276567211,-0.7399020965,-2.3423892041 H,0,0.5279744957,-2.2885903789,-2.6339205532 H,0,-0.4157692744,-0.796498186,-2.6417760566 H,0,1.0431953631,-1.9456649208,-0.2112768332 H,0,-0.8971125225,0.3903475378,-0.3620799263 H,0,0.85689816,0.5495807165,-0.3579847556 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5119 calculate D2E/DX2 analytically ! ! R2 R(1,18) 1.5496 calculate D2E/DX2 analytically ! ! R3 R(1,28) 1.0957 calculate D2E/DX2 analytically ! ! R4 R(1,29) 1.0891 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.418 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3983 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4037 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.4994 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3855 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.0812 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.389 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.0831 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3882 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.0838 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.084 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.2173 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.5217 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0918 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0934 calculate D2E/DX2 analytically ! ! R20 R(14,17) 1.0878 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.5321 calculate D2E/DX2 analytically ! ! R22 R(18,23) 1.5319 calculate D2E/DX2 analytically ! ! R23 R(18,27) 1.0926 calculate D2E/DX2 analytically ! ! R24 R(19,20) 1.092 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.0954 calculate D2E/DX2 analytically ! ! R26 R(19,22) 1.0931 calculate D2E/DX2 analytically ! ! R27 R(23,24) 1.0922 calculate D2E/DX2 analytically ! ! R28 R(23,25) 1.0931 calculate D2E/DX2 analytically ! ! R29 R(23,26) 1.0952 calculate D2E/DX2 analytically ! ! A1 A(2,1,18) 115.2316 calculate D2E/DX2 analytically ! ! A2 A(2,1,28) 107.9964 calculate D2E/DX2 analytically ! ! A3 A(2,1,29) 109.8537 calculate D2E/DX2 analytically ! ! A4 A(18,1,28) 108.1131 calculate D2E/DX2 analytically ! ! A5 A(18,1,29) 107.9387 calculate D2E/DX2 analytically ! ! A6 A(28,1,29) 107.4357 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 124.5292 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 117.81 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 117.6554 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 119.0897 calculate D2E/DX2 analytically ! ! A11 A(2,3,12) 122.609 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 118.2927 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 121.9918 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 119.4949 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 118.5123 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.0424 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 120.2257 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 120.7285 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 119.7017 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 120.3915 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 119.906 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 122.4939 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 118.3859 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 119.1202 calculate D2E/DX2 analytically ! ! A25 A(3,12,13) 122.3151 calculate D2E/DX2 analytically ! ! A26 A(3,12,14) 118.8111 calculate D2E/DX2 analytically ! ! A27 A(13,12,14) 118.8736 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 111.9429 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 110.8332 calculate D2E/DX2 analytically ! ! A30 A(12,14,17) 107.9492 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 107.6184 calculate D2E/DX2 analytically ! ! A32 A(15,14,17) 109.8135 calculate D2E/DX2 analytically ! ! A33 A(16,14,17) 108.6404 calculate D2E/DX2 analytically ! ! A34 A(1,18,19) 112.5673 calculate D2E/DX2 analytically ! ! A35 A(1,18,23) 109.5584 calculate D2E/DX2 analytically ! ! A36 A(1,18,27) 107.3231 calculate D2E/DX2 analytically ! ! A37 A(19,18,23) 110.8768 calculate D2E/DX2 analytically ! ! A38 A(19,18,27) 108.542 calculate D2E/DX2 analytically ! ! A39 A(23,18,27) 107.7916 calculate D2E/DX2 analytically ! ! A40 A(18,19,20) 112.0685 calculate D2E/DX2 analytically ! ! A41 A(18,19,21) 111.1265 calculate D2E/DX2 analytically ! ! A42 A(18,19,22) 110.5823 calculate D2E/DX2 analytically ! ! A43 A(20,19,21) 107.8548 calculate D2E/DX2 analytically ! ! A44 A(20,19,22) 107.5596 calculate D2E/DX2 analytically ! ! A45 A(21,19,22) 107.4544 calculate D2E/DX2 analytically ! ! A46 A(18,23,24) 111.0755 calculate D2E/DX2 analytically ! ! A47 A(18,23,25) 111.0369 calculate D2E/DX2 analytically ! ! A48 A(18,23,26) 111.0675 calculate D2E/DX2 analytically ! ! A49 A(24,23,25) 107.9302 calculate D2E/DX2 analytically ! ! A50 A(24,23,26) 108.0151 calculate D2E/DX2 analytically ! ! A51 A(25,23,26) 107.5646 calculate D2E/DX2 analytically ! ! D1 D(18,1,2,3) 84.1576 calculate D2E/DX2 analytically ! ! D2 D(18,1,2,7) -96.7126 calculate D2E/DX2 analytically ! ! D3 D(28,1,2,3) -154.8821 calculate D2E/DX2 analytically ! ! D4 D(28,1,2,7) 24.2477 calculate D2E/DX2 analytically ! ! D5 D(29,1,2,3) -37.9936 calculate D2E/DX2 analytically ! ! D6 D(29,1,2,7) 141.1362 calculate D2E/DX2 analytically ! ! D7 D(2,1,18,19) 65.4722 calculate D2E/DX2 analytically ! ! D8 D(2,1,18,23) -170.6665 calculate D2E/DX2 analytically ! ! D9 D(2,1,18,27) -53.8918 calculate D2E/DX2 analytically ! ! D10 D(28,1,18,19) -55.4246 calculate D2E/DX2 analytically ! ! D11 D(28,1,18,23) 68.4366 calculate D2E/DX2 analytically ! ! D12 D(28,1,18,27) -174.7887 calculate D2E/DX2 analytically ! ! D13 D(29,1,18,19) -171.3539 calculate D2E/DX2 analytically ! ! D14 D(29,1,18,23) -47.4927 calculate D2E/DX2 analytically ! ! D15 D(29,1,18,27) 69.282 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -179.9455 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,12) 1.1428 calculate D2E/DX2 analytically ! ! D18 D(7,2,3,4) 0.9235 calculate D2E/DX2 analytically ! ! D19 D(7,2,3,12) -177.9882 calculate D2E/DX2 analytically ! ! D20 D(1,2,7,6) 179.1936 calculate D2E/DX2 analytically ! ! D21 D(1,2,7,8) -0.851 calculate D2E/DX2 analytically ! ! D22 D(3,2,7,6) -1.6157 calculate D2E/DX2 analytically ! ! D23 D(3,2,7,8) 178.3397 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,5) 0.5379 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,11) -179.824 calculate D2E/DX2 analytically ! ! D26 D(12,3,4,5) 179.4967 calculate D2E/DX2 analytically ! ! D27 D(12,3,4,11) -0.8651 calculate D2E/DX2 analytically ! ! D28 D(2,3,12,13) -14.5591 calculate D2E/DX2 analytically ! ! D29 D(2,3,12,14) 165.2634 calculate D2E/DX2 analytically ! ! D30 D(4,3,12,13) 166.521 calculate D2E/DX2 analytically ! ! D31 D(4,3,12,14) -13.6566 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,6) -1.3585 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,10) 179.3117 calculate D2E/DX2 analytically ! ! D34 D(11,4,5,6) 178.9999 calculate D2E/DX2 analytically ! ! D35 D(11,4,5,10) -0.3299 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,7) 0.6824 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,9) -178.9812 calculate D2E/DX2 analytically ! ! D38 D(10,5,6,7) -179.9912 calculate D2E/DX2 analytically ! ! D39 D(10,5,6,9) 0.3452 calculate D2E/DX2 analytically ! ! D40 D(5,6,7,2) 0.8225 calculate D2E/DX2 analytically ! ! D41 D(5,6,7,8) -179.1326 calculate D2E/DX2 analytically ! ! D42 D(9,6,7,2) -179.5122 calculate D2E/DX2 analytically ! ! D43 D(9,6,7,8) 0.5327 calculate D2E/DX2 analytically ! ! D44 D(3,12,14,15) -51.1045 calculate D2E/DX2 analytically ! ! D45 D(3,12,14,16) 69.0574 calculate D2E/DX2 analytically ! ! D46 D(3,12,14,17) -172.0775 calculate D2E/DX2 analytically ! ! D47 D(13,12,14,15) 128.7241 calculate D2E/DX2 analytically ! ! D48 D(13,12,14,16) -111.114 calculate D2E/DX2 analytically ! ! D49 D(13,12,14,17) 7.7511 calculate D2E/DX2 analytically ! ! D50 D(1,18,19,20) -58.828 calculate D2E/DX2 analytically ! ! D51 D(1,18,19,21) 61.9249 calculate D2E/DX2 analytically ! ! D52 D(1,18,19,22) -178.8274 calculate D2E/DX2 analytically ! ! D53 D(23,18,19,20) 178.0445 calculate D2E/DX2 analytically ! ! D54 D(23,18,19,21) -61.2025 calculate D2E/DX2 analytically ! ! D55 D(23,18,19,22) 58.0452 calculate D2E/DX2 analytically ! ! D56 D(27,18,19,20) 59.8246 calculate D2E/DX2 analytically ! ! D57 D(27,18,19,21) -179.4224 calculate D2E/DX2 analytically ! ! D58 D(27,18,19,22) -60.1747 calculate D2E/DX2 analytically ! ! D59 D(1,18,23,24) 59.1715 calculate D2E/DX2 analytically ! ! D60 D(1,18,23,25) 179.2844 calculate D2E/DX2 analytically ! ! D61 D(1,18,23,26) -61.0692 calculate D2E/DX2 analytically ! ! D62 D(19,18,23,24) -175.9819 calculate D2E/DX2 analytically ! ! D63 D(19,18,23,25) -55.869 calculate D2E/DX2 analytically ! ! D64 D(19,18,23,26) 63.7774 calculate D2E/DX2 analytically ! ! D65 D(27,18,23,24) -57.3075 calculate D2E/DX2 analytically ! ! D66 D(27,18,23,25) 62.8053 calculate D2E/DX2 analytically ! ! D67 D(27,18,23,26) -177.5482 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 0.031745 -0.065256 -0.001204 2 6 0 0.000298 -0.055491 1.510327 3 6 0 1.151333 -0.069495 2.338290 4 6 0 0.989234 -0.059451 3.732534 5 6 0 -0.262685 -0.047271 4.325871 6 6 0 -1.391772 -0.016130 3.517433 7 6 0 -1.249139 -0.012180 2.136552 8 1 0 -2.136154 0.026554 1.514737 9 1 0 -2.381415 0.010545 3.958537 10 1 0 -0.354654 -0.050965 5.405078 11 1 0 1.862482 -0.067134 4.370052 12 6 0 2.544867 -0.070767 1.784819 13 8 0 2.780857 -0.318774 0.616678 14 6 0 3.704045 0.253347 2.715903 15 1 0 3.536525 1.179799 3.268758 16 1 0 3.850934 -0.546320 3.446921 17 1 0 4.604463 0.342029 2.111940 18 6 0 0.165024 -1.466089 -0.650084 19 6 0 -1.056220 -2.353577 -0.389049 20 1 0 -1.233702 -2.503796 0.677922 21 1 0 -1.962209 -1.915714 -0.821836 22 1 0 -0.919320 -3.338712 -0.842496 23 6 0 0.417358 -1.313059 -2.153293 24 1 0 1.327657 -0.739902 -2.342389 25 1 0 0.527974 -2.288590 -2.633921 26 1 0 -0.415769 -0.796498 -2.641776 27 1 0 1.043195 -1.945665 -0.211277 28 1 0 -0.897113 0.390348 -0.362080 29 1 0 0.856898 0.549581 -0.357985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511889 0.000000 3 C 2.593593 1.417957 0.000000 4 C 3.854558 2.432327 1.403671 0.000000 5 C 4.337117 2.827811 2.439347 1.385460 0.000000 6 C 3.796000 2.442925 2.803677 2.391095 1.389021 7 C 2.492686 1.398258 2.409616 2.749492 2.401549 8 H 2.646940 2.138031 3.390432 3.833285 3.379025 9 H 4.637741 3.416233 3.887405 3.378943 2.151115 10 H 5.420091 3.910895 3.416654 2.145580 1.083125 11 H 4.739144 3.412609 2.152626 1.081226 2.125719 12 C 3.083130 2.559377 1.499423 2.492732 3.786798 13 O 2.829075 2.932480 2.383577 3.603570 4.805723 14 C 4.579298 3.907242 2.600607 2.915746 4.291540 15 H 4.952404 4.137987 2.848798 2.870457 4.130035 16 H 5.167900 4.338054 2.957071 2.916837 4.235972 17 H 5.053811 4.660290 3.484924 3.982133 5.361172 18 C 1.549563 2.585401 3.442915 4.676034 5.191927 19 C 2.563300 3.163077 4.186729 5.141434 5.308409 20 H 2.830026 2.865283 3.790915 4.499658 4.503878 21 H 2.841387 3.570832 4.805107 5.735766 5.733963 22 H 3.511098 4.142585 5.009270 5.943655 6.162529 23 C 2.517379 3.895834 4.717996 6.044959 6.636583 24 H 2.759653 4.132036 4.731733 6.122273 6.890182 25 H 3.481473 4.737083 5.480496 6.761181 7.354410 26 H 2.776257 4.238179 5.271186 6.568797 7.009485 27 H 2.145484 2.761215 3.167333 4.371997 5.088706 28 H 1.095711 2.123682 3.420465 4.530616 4.750883 29 H 1.089126 2.142537 2.782057 4.137726 4.852649 6 7 8 9 10 6 C 0.000000 7 C 1.388233 0.000000 8 H 2.136988 1.083951 0.000000 9 H 1.083826 2.145272 2.456129 0.000000 10 H 2.154073 3.388933 4.279545 2.490788 0.000000 11 H 3.364480 3.830630 4.914335 4.264509 2.446882 12 C 4.301402 3.810725 4.689815 5.385157 4.638306 13 O 5.090855 4.317973 5.010265 6.158371 5.729915 14 C 5.165502 4.994015 5.966754 6.215780 4.878248 15 H 5.077420 5.060167 6.048624 6.071653 4.606508 16 H 5.269918 5.292742 6.317178 6.278059 4.665482 17 H 6.169158 5.864361 6.774370 7.233415 5.965906 18 C 4.679123 3.446600 3.494261 5.468473 6.240002 19 C 4.564740 3.449350 3.233524 5.123155 6.274243 20 H 3.778398 2.887211 2.813779 4.289708 5.397695 21 H 4.771066 3.589424 3.043392 5.170896 6.695967 22 H 5.501977 4.477647 4.285120 6.033670 7.082395 23 C 6.091970 4.782496 4.665772 6.851242 7.701808 24 H 6.500512 5.218273 5.240502 7.349970 7.957892 25 H 6.832909 5.576521 5.446910 7.563800 8.391156 26 H 6.284696 4.913459 4.573154 6.933918 8.081548 27 H 4.853395 3.808604 4.120320 5.739518 6.089935 28 H 3.931988 2.555213 2.278159 4.584227 5.809400 29 H 4.516127 3.312655 3.569174 5.423061 5.919578 11 12 13 14 15 11 H 0.000000 12 C 2.673779 0.000000 13 O 3.872280 1.217273 0.000000 14 C 2.496051 1.521730 2.363545 0.000000 15 H 2.360109 2.179307 3.138517 1.091799 0.000000 16 H 2.244044 2.166690 3.034323 1.093358 1.763543 17 H 3.575604 2.125875 2.449083 1.087836 1.783418 18 C 5.480895 3.679582 3.124676 5.177934 5.807329 19 C 6.032884 4.785890 4.458147 6.252752 6.852563 20 H 5.399584 4.628437 4.571078 6.011368 6.560212 21 H 6.708294 5.523785 5.207323 7.023308 7.520056 22 H 6.753689 5.439010 4.994049 6.851321 7.561343 23 C 6.796671 4.645245 3.774582 6.079885 6.733660 24 H 6.767239 4.354674 3.323435 5.676274 6.328454 25 H 7.468026 5.339649 4.418376 6.720825 7.478150 26 H 7.408653 5.374644 4.589571 6.839574 7.379756 27 H 5.018833 3.123244 2.520268 4.525943 5.300553 28 H 5.497065 4.082771 3.871470 5.537454 5.784753 29 H 4.872973 2.797441 2.325000 4.200332 4.553114 16 17 18 19 20 16 H 0.000000 17 H 1.771763 0.000000 18 C 5.587249 5.532331 0.000000 19 C 6.485445 6.750153 1.532061 0.000000 20 H 6.111677 6.651263 2.190176 1.092012 0.000000 21 H 7.340991 7.538277 2.181005 1.095374 1.768003 22 H 6.996561 7.265585 2.172450 1.093091 1.762837 23 C 6.613601 6.201884 1.531903 2.523226 3.487066 24 H 6.318268 5.634633 2.177833 3.478844 4.335223 25 H 7.145222 6.786834 2.178037 2.748335 3.757408 26 H 7.439058 7.006910 2.180025 2.812375 3.821554 27 H 4.819126 4.828406 1.092579 2.146053 2.507279 28 H 6.158716 6.032449 2.158110 2.748666 3.093697 29 H 4.964127 4.493089 2.151032 3.476969 3.842762 21 22 23 24 25 21 H 0.000000 22 H 1.764361 0.000000 23 C 2.792546 2.758290 0.000000 24 H 3.810227 3.748652 1.092204 0.000000 25 H 3.102209 2.531129 1.093115 1.767178 0.000000 26 H 2.637480 3.154968 1.095241 1.769850 1.765518 27 H 3.066942 2.488068 2.136185 2.465040 2.500451 28 H 2.581419 3.759944 2.799619 3.185700 3.790625 29 H 3.773619 4.302153 2.624071 2.412932 3.652847 26 27 28 29 26 H 0.000000 27 H 3.058838 0.000000 28 H 2.614825 3.040475 0.000000 29 H 2.940631 2.506488 1.761228 0.000000 Stoichiometry C12H16O Framework group C1[X(C12H16O)] Deg. of freedom 81 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 1.291381 -0.136367 -0.864563 2 6 0 -0.089435 -0.601756 -0.461362 3 6 0 -1.136724 0.257471 -0.042416 4 6 0 -2.376893 -0.298815 0.308039 5 6 0 -2.606480 -1.664524 0.267694 6 6 0 -1.587949 -2.507211 -0.158745 7 6 0 -0.359394 -1.972375 -0.521782 8 1 0 0.424182 -2.637218 -0.866661 9 1 0 -1.749082 -3.577540 -0.214522 10 1 0 -3.571408 -2.063937 0.554996 11 1 0 -3.180932 0.350553 0.625676 12 6 0 -0.983034 1.747674 0.020374 13 8 0 0.104353 2.292422 -0.030526 14 6 0 -2.231075 2.608896 0.148256 15 1 0 -2.980717 2.355121 -0.603849 16 1 0 -2.692320 2.481581 1.131351 17 1 0 -1.933485 3.649187 0.035900 18 6 0 2.283869 0.078788 0.305830 19 6 0 2.628242 -1.225542 1.032015 20 1 0 1.741393 -1.713464 1.441798 21 1 0 3.120405 -1.934740 0.357733 22 1 0 3.312600 -1.033841 1.862529 23 6 0 3.550781 0.764230 -0.215542 24 1 0 3.316286 1.728615 -0.671483 25 1 0 4.263780 0.939355 0.594313 26 1 0 4.051254 0.146249 -0.968655 27 1 0 1.806103 0.756731 1.017069 28 1 0 1.717962 -0.886890 -1.539341 29 1 0 1.219422 0.798045 -1.419441 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0105894 0.6676469 0.4352406 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 783.4699018596 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 447 RedAO= T EigKep= 1.71D-06 NBF= 447 NBsUse= 445 1.00D-06 EigRej= 8.52D-07 NBFU= 445 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146497/Gau-2730849.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) = -542.309737874 A.U. after 1 cycles NFock= 1 Conv=0.51D-08 -V/T= 2.0045 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 445 NBasis= 447 NAE= 48 NBE= 48 NFC= 0 NFV= 0 NROrb= 445 NOA= 48 NOB= 48 NVA= 397 NVB= 397 **** Warning!!: The largest alpha MO coefficient is 0.17425262D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 2.12D-14 1.11D-09 XBig12= 1.87D+02 7.15D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 2.12D-14 1.11D-09 XBig12= 4.85D+01 1.26D+00. 87 vectors produced by pass 2 Test12= 2.12D-14 1.11D-09 XBig12= 5.45D-01 8.67D-02. 87 vectors produced by pass 3 Test12= 2.12D-14 1.11D-09 XBig12= 1.86D-03 3.74D-03. 87 vectors produced by pass 4 Test12= 2.12D-14 1.11D-09 XBig12= 4.29D-06 1.69D-04. 70 vectors produced by pass 5 Test12= 2.12D-14 1.11D-09 XBig12= 6.26D-09 5.99D-06. 18 vectors produced by pass 6 Test12= 2.12D-14 1.11D-09 XBig12= 7.04D-12 2.41D-07. 3 vectors produced by pass 7 Test12= 2.12D-14 1.11D-09 XBig12= 7.36D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 526 with 90 vectors. Isotropic polarizability for W= 0.000000 146.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.11272 -10.26607 -10.19727 -10.19306 -10.18963 Alpha occ. eigenvalues -- -10.18857 -10.18402 -10.18073 -10.17536 -10.16656 Alpha occ. eigenvalues -- -10.16411 -10.15036 -10.14807 -1.04798 -0.87593 Alpha occ. eigenvalues -- -0.80995 -0.78307 -0.76498 -0.73646 -0.68520 Alpha occ. eigenvalues -- -0.67770 -0.63702 -0.60542 -0.56847 -0.54592 Alpha occ. eigenvalues -- -0.51382 -0.48430 -0.47135 -0.45963 -0.45325 Alpha occ. eigenvalues -- -0.44758 -0.43580 -0.43384 -0.42032 -0.39893 Alpha occ. eigenvalues -- -0.39425 -0.38572 -0.38032 -0.37815 -0.36519 Alpha occ. eigenvalues -- -0.35911 -0.35487 -0.33078 -0.32426 -0.31867 Alpha occ. eigenvalues -- -0.27052 -0.25964 -0.25406 Alpha virt. eigenvalues -- -0.06701 -0.02453 -0.00351 0.00927 0.01439 Alpha virt. eigenvalues -- 0.02078 0.02605 0.03031 0.03329 0.03876 Alpha virt. eigenvalues -- 0.04606 0.05431 0.05687 0.05969 0.06664 Alpha virt. eigenvalues -- 0.06837 0.07201 0.07737 0.08681 0.08966 Alpha virt. eigenvalues -- 0.09758 0.10096 0.10852 0.10954 0.11464 Alpha virt. eigenvalues -- 0.12042 0.12157 0.13027 0.13194 0.13770 Alpha virt. eigenvalues -- 0.14595 0.14856 0.15333 0.16106 0.16505 Alpha virt. eigenvalues -- 0.16634 0.17250 0.17611 0.17909 0.18701 Alpha virt. eigenvalues -- 0.18755 0.19271 0.19853 0.20268 0.20308 Alpha virt. eigenvalues -- 0.20789 0.21341 0.21770 0.22342 0.22459 Alpha virt. eigenvalues -- 0.22553 0.22936 0.23217 0.23709 0.23988 Alpha virt. eigenvalues -- 0.24597 0.25519 0.26031 0.26378 0.26578 Alpha virt. eigenvalues -- 0.27190 0.27428 0.27720 0.28586 0.28883 Alpha virt. eigenvalues -- 0.29315 0.29898 0.30582 0.31731 0.32064 Alpha virt. eigenvalues -- 0.32736 0.33400 0.33653 0.34249 0.34943 Alpha virt. eigenvalues -- 0.35385 0.36798 0.37592 0.39181 0.40443 Alpha virt. eigenvalues -- 0.41541 0.43396 0.43504 0.44882 0.45356 Alpha virt. eigenvalues -- 0.46539 0.47816 0.48579 0.49683 0.50729 Alpha virt. eigenvalues -- 0.51242 0.51711 0.52131 0.52378 0.53369 Alpha virt. eigenvalues -- 0.53828 0.54398 0.54856 0.56321 0.56904 Alpha virt. eigenvalues -- 0.58115 0.58739 0.58835 0.59942 0.60376 Alpha virt. eigenvalues -- 0.60850 0.61522 0.62128 0.62561 0.62721 Alpha virt. eigenvalues -- 0.63816 0.64476 0.65324 0.65617 0.65959 Alpha virt. eigenvalues -- 0.66440 0.66938 0.68186 0.68948 0.69189 Alpha virt. eigenvalues -- 0.70197 0.70350 0.71033 0.72225 0.72543 Alpha virt. eigenvalues -- 0.73001 0.73932 0.75174 0.75728 0.76077 Alpha virt. eigenvalues -- 0.76533 0.77365 0.77666 0.78591 0.79660 Alpha virt. eigenvalues -- 0.79741 0.80317 0.81189 0.82328 0.83826 Alpha virt. eigenvalues -- 0.84480 0.84661 0.85709 0.86962 0.88038 Alpha virt. eigenvalues -- 0.88271 0.91298 0.91536 0.94230 0.95440 Alpha virt. eigenvalues -- 0.95812 0.96915 0.98536 1.00307 1.01558 Alpha virt. eigenvalues -- 1.02676 1.03481 1.05095 1.06204 1.07158 Alpha virt. eigenvalues -- 1.08469 1.10343 1.10964 1.11991 1.14896 Alpha virt. eigenvalues -- 1.15405 1.15718 1.15845 1.17564 1.18943 Alpha virt. eigenvalues -- 1.19846 1.21557 1.23192 1.24170 1.24953 Alpha virt. eigenvalues -- 1.25192 1.26483 1.27787 1.28513 1.30499 Alpha virt. eigenvalues -- 1.30933 1.31766 1.33001 1.33921 1.34594 Alpha virt. eigenvalues -- 1.35410 1.35701 1.37071 1.39090 1.39619 Alpha virt. eigenvalues -- 1.39836 1.41759 1.43768 1.44188 1.45120 Alpha virt. eigenvalues -- 1.47316 1.48326 1.48895 1.51156 1.51937 Alpha virt. eigenvalues -- 1.52892 1.55279 1.57739 1.58053 1.59529 Alpha virt. eigenvalues -- 1.62211 1.64766 1.66244 1.67217 1.68261 Alpha virt. eigenvalues -- 1.69968 1.72226 1.76219 1.76588 1.79487 Alpha virt. eigenvalues -- 1.81362 1.82805 1.83604 1.85812 1.87983 Alpha virt. eigenvalues -- 1.88774 1.91465 1.94577 1.96169 1.96930 Alpha virt. eigenvalues -- 1.98268 2.01525 2.02092 2.04476 2.09000 Alpha virt. eigenvalues -- 2.10567 2.14696 2.15227 2.15300 2.17800 Alpha virt. eigenvalues -- 2.21969 2.23202 2.24077 2.26229 2.26802 Alpha virt. eigenvalues -- 2.27742 2.31463 2.32330 2.32983 2.34361 Alpha virt. eigenvalues -- 2.35208 2.36485 2.39378 2.39607 2.40924 Alpha virt. eigenvalues -- 2.41309 2.42375 2.43757 2.46846 2.48623 Alpha virt. eigenvalues -- 2.49451 2.54370 2.56912 2.60837 2.62323 Alpha virt. eigenvalues -- 2.63805 2.65282 2.66130 2.67079 2.67845 Alpha virt. eigenvalues -- 2.68811 2.71655 2.73065 2.75199 2.75760 Alpha virt. eigenvalues -- 2.76384 2.77587 2.81013 2.81803 2.84134 Alpha virt. eigenvalues -- 2.84723 2.86507 2.87735 2.89646 2.90412 Alpha virt. eigenvalues -- 2.92668 2.94335 2.97094 2.98107 3.00377 Alpha virt. eigenvalues -- 3.05077 3.08255 3.10391 3.11974 3.12293 Alpha virt. eigenvalues -- 3.13802 3.15200 3.17479 3.19100 3.20513 Alpha virt. eigenvalues -- 3.20730 3.22392 3.25764 3.26432 3.28276 Alpha virt. eigenvalues -- 3.29196 3.30150 3.31648 3.32679 3.34150 Alpha virt. eigenvalues -- 3.35465 3.35942 3.37223 3.38636 3.39814 Alpha virt. eigenvalues -- 3.41406 3.44237 3.44674 3.46359 3.47591 Alpha virt. eigenvalues -- 3.48739 3.50210 3.51913 3.52404 3.53504 Alpha virt. eigenvalues -- 3.54322 3.55540 3.57405 3.58351 3.58664 Alpha virt. eigenvalues -- 3.60296 3.61474 3.61962 3.63425 3.64410 Alpha virt. eigenvalues -- 3.65707 3.66588 3.68066 3.69422 3.70134 Alpha virt. eigenvalues -- 3.71893 3.74040 3.75227 3.76689 3.77652 Alpha virt. eigenvalues -- 3.78664 3.79245 3.80524 3.82666 3.85837 Alpha virt. eigenvalues -- 3.86722 3.89741 3.91284 3.93082 3.94113 Alpha virt. eigenvalues -- 3.95836 3.99530 4.01877 4.04425 4.06074 Alpha virt. eigenvalues -- 4.13466 4.16491 4.20079 4.22182 4.23075 Alpha virt. eigenvalues -- 4.26174 4.27430 4.29849 4.30477 4.33089 Alpha virt. eigenvalues -- 4.35273 4.40031 4.40940 4.51495 4.53841 Alpha virt. eigenvalues -- 4.59213 4.61660 4.70378 4.86890 4.91531 Alpha virt. eigenvalues -- 5.10479 5.28774 5.44057 6.06734 6.85485 Alpha virt. eigenvalues -- 6.93743 7.06295 7.28131 7.29151 23.67205 Alpha virt. eigenvalues -- 23.87104 23.93736 23.97787 24.00602 24.03243 Alpha virt. eigenvalues -- 24.05153 24.07319 24.09185 24.13521 24.20054 Alpha virt. eigenvalues -- 24.29727 50.05101 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 9.772904 -1.761264 -1.254695 -0.524729 0.102488 -0.477640 2 C -1.761264 6.478278 1.170848 -0.190532 0.061555 -0.297214 3 C -1.254695 1.170848 6.634886 -0.127650 -0.555701 0.259764 4 C -0.524729 -0.190532 -0.127650 5.821131 0.473621 0.123558 5 C 0.102488 0.061555 -0.555701 0.473621 5.637099 0.181580 6 C -0.477640 -0.297214 0.259764 0.123558 0.181580 5.849148 7 C 0.962824 -0.293598 -0.532692 -0.013791 -0.068437 0.239120 8 H -0.002203 -0.060972 -0.002439 0.002463 0.026574 -0.037866 9 H 0.002417 0.000755 0.008373 0.011630 -0.060023 0.399539 10 H 0.002416 0.011338 0.007422 -0.031631 0.398837 -0.066466 11 H 0.001636 0.008439 -0.109522 0.401200 0.000432 0.018203 12 C -0.505832 0.090523 -0.464884 0.565231 -0.002492 0.109733 13 O -0.032129 -0.055904 0.048345 -0.037783 0.013518 -0.015999 14 C 0.007593 -0.098051 0.038601 -0.131272 0.011928 -0.045226 15 H -0.001409 0.000533 0.022908 -0.001571 -0.006678 0.001126 16 H 0.005016 0.004602 -0.021454 0.003994 0.024037 -0.000228 17 H -0.002922 -0.002737 -0.002735 -0.002444 -0.002341 0.000289 18 C -0.754173 0.201165 0.192702 0.092554 -0.007494 0.098740 19 C -0.195748 0.174809 0.070118 -0.002837 0.015504 -0.036149 20 H -0.002449 -0.018105 -0.008126 0.003923 0.001330 -0.005060 21 H -0.014892 0.028843 0.001025 -0.000309 -0.000797 -0.001156 22 H 0.008342 0.010561 0.002559 -0.000371 -0.000249 -0.000551 23 C 0.543008 -0.231868 -0.133085 -0.016110 -0.000626 -0.009111 24 H -0.009548 0.012581 -0.002153 -0.001132 -0.000013 0.000169 25 H 0.010199 0.005595 0.001384 -0.000183 -0.000028 0.000369 26 H -0.016588 -0.021932 -0.000226 0.000557 0.000084 -0.000787 27 H -0.067905 0.012026 0.001322 -0.001523 -0.000189 0.000374 28 H 0.458146 -0.109445 -0.007347 -0.005952 -0.001026 0.023376 29 H 0.484890 -0.072945 -0.035068 0.003555 0.005978 -0.011229 7 8 9 10 11 12 1 C 0.962824 -0.002203 0.002417 0.002416 0.001636 -0.505832 2 C -0.293598 -0.060972 0.000755 0.011338 0.008439 0.090523 3 C -0.532692 -0.002439 0.008373 0.007422 -0.109522 -0.464884 4 C -0.013791 0.002463 0.011630 -0.031631 0.401200 0.565231 5 C -0.068437 0.026574 -0.060023 0.398837 0.000432 -0.002492 6 C 0.239120 -0.037866 0.399539 -0.066466 0.018203 0.109733 7 C 5.952211 0.411892 -0.027062 0.018254 0.003514 -0.338090 8 H 0.411892 0.583398 -0.006152 -0.000429 0.000109 -0.002769 9 H -0.027062 -0.006152 0.585677 -0.005182 -0.000466 0.000622 10 H 0.018254 -0.000429 -0.005182 0.586628 -0.006062 -0.002650 11 H 0.003514 0.000109 -0.000466 -0.006062 0.591008 0.012998 12 C -0.338090 -0.002769 0.000622 -0.002650 0.012998 6.385579 13 O -0.020600 0.000182 -0.000004 0.000020 0.000336 0.269590 14 C -0.008499 0.000170 -0.000006 0.001592 -0.011973 -0.267171 15 H 0.001043 -0.000002 0.000001 -0.000006 -0.001945 -0.038223 16 H -0.000799 -0.000000 0.000001 -0.000012 -0.000304 -0.036247 17 H -0.000423 -0.000000 -0.000000 -0.000001 0.000248 -0.048897 18 C 0.064647 -0.000926 -0.000608 -0.000128 -0.000521 -0.015837 19 C -0.083269 -0.002922 0.000282 -0.000014 0.000034 -0.027787 20 H 0.027973 -0.001369 0.000019 0.000000 -0.000004 -0.005530 21 H -0.020540 -0.000131 0.000002 0.000000 -0.000000 0.002760 22 H -0.004743 0.000103 -0.000000 -0.000000 0.000000 0.000915 23 C 0.048408 0.000646 -0.000065 0.000003 0.000016 0.023419 24 H -0.007124 0.000011 -0.000000 0.000000 0.000000 0.008615 25 H 0.001301 0.000011 0.000000 -0.000000 0.000000 0.000238 26 H 0.004060 0.000017 -0.000000 0.000000 -0.000000 -0.001475 27 H -0.013780 0.000079 -0.000001 0.000001 0.000015 0.022884 28 H 0.018249 0.005098 -0.000105 -0.000000 0.000031 0.002415 29 H 0.006156 0.000400 0.000020 -0.000004 -0.000053 0.015562 13 14 15 16 17 18 1 C -0.032129 0.007593 -0.001409 0.005016 -0.002922 -0.754173 2 C -0.055904 -0.098051 0.000533 0.004602 -0.002737 0.201165 3 C 0.048345 0.038601 0.022908 -0.021454 -0.002735 0.192702 4 C -0.037783 -0.131272 -0.001571 0.003994 -0.002444 0.092554 5 C 0.013518 0.011928 -0.006678 0.024037 -0.002341 -0.007494 6 C -0.015999 -0.045226 0.001126 -0.000228 0.000289 0.098740 7 C -0.020600 -0.008499 0.001043 -0.000799 -0.000423 0.064647 8 H 0.000182 0.000170 -0.000002 -0.000000 -0.000000 -0.000926 9 H -0.000004 -0.000006 0.000001 0.000001 -0.000000 -0.000608 10 H 0.000020 0.001592 -0.000006 -0.000012 -0.000001 -0.000128 11 H 0.000336 -0.011973 -0.001945 -0.000304 0.000248 -0.000521 12 C 0.269590 -0.267171 -0.038223 -0.036247 -0.048897 -0.015837 13 O 8.290590 -0.010396 0.002551 0.003485 0.001651 -0.002148 14 C -0.010396 5.951710 0.389233 0.382122 0.443148 -0.035795 15 H 0.002551 0.389233 0.545102 -0.033092 -0.021916 0.000548 16 H 0.003485 0.382122 -0.033092 0.547624 -0.022130 0.000776 17 H 0.001651 0.443148 -0.021916 -0.022130 0.510314 0.000363 18 C -0.002148 -0.035795 0.000548 0.000776 0.000363 5.583119 19 C 0.020927 -0.000752 0.000109 0.000097 0.000045 0.208517 20 H 0.000090 -0.000142 -0.000000 0.000001 -0.000000 -0.030566 21 H -0.000144 -0.000023 -0.000000 0.000000 0.000000 -0.034740 22 H 0.000036 0.000159 -0.000000 0.000000 0.000000 -0.035195 23 C -0.029155 -0.001108 -0.000146 0.000057 -0.000267 -0.167496 24 H 0.001522 0.000627 -0.000001 -0.000001 0.000002 -0.064755 25 H 0.000288 0.000113 0.000000 0.000000 0.000000 -0.035792 26 H -0.000278 0.000044 -0.000000 0.000000 -0.000000 0.003420 27 H -0.003615 0.006675 0.000002 -0.000025 0.000001 0.436807 28 H 0.002651 0.001062 -0.000003 -0.000002 -0.000001 -0.051282 29 H -0.008588 0.001971 0.000038 -0.000016 0.000031 -0.047845 19 20 21 22 23 24 1 C -0.195748 -0.002449 -0.014892 0.008342 0.543008 -0.009548 2 C 0.174809 -0.018105 0.028843 0.010561 -0.231868 0.012581 3 C 0.070118 -0.008126 0.001025 0.002559 -0.133085 -0.002153 4 C -0.002837 0.003923 -0.000309 -0.000371 -0.016110 -0.001132 5 C 0.015504 0.001330 -0.000797 -0.000249 -0.000626 -0.000013 6 C -0.036149 -0.005060 -0.001156 -0.000551 -0.009111 0.000169 7 C -0.083269 0.027973 -0.020540 -0.004743 0.048408 -0.007124 8 H -0.002922 -0.001369 -0.000131 0.000103 0.000646 0.000011 9 H 0.000282 0.000019 0.000002 -0.000000 -0.000065 -0.000000 10 H -0.000014 0.000000 0.000000 -0.000000 0.000003 0.000000 11 H 0.000034 -0.000004 -0.000000 0.000000 0.000016 0.000000 12 C -0.027787 -0.005530 0.002760 0.000915 0.023419 0.008615 13 O 0.020927 0.000090 -0.000144 0.000036 -0.029155 0.001522 14 C -0.000752 -0.000142 -0.000023 0.000159 -0.001108 0.000627 15 H 0.000109 -0.000000 -0.000000 -0.000000 -0.000146 -0.000001 16 H 0.000097 0.000001 0.000000 0.000000 0.000057 -0.000001 17 H 0.000045 -0.000000 0.000000 0.000000 -0.000267 0.000002 18 C 0.208517 -0.030566 -0.034740 -0.035195 -0.167496 -0.064755 19 C 5.483762 0.415426 0.412156 0.404561 -0.260621 0.005933 20 H 0.415426 0.560460 -0.035847 -0.026304 0.007262 -0.000404 21 H 0.412156 -0.035847 0.570988 -0.032461 -0.001217 -0.000208 22 H 0.404561 -0.026304 -0.032461 0.574596 -0.012210 0.000155 23 C -0.260621 0.007262 -0.001217 -0.012210 5.607834 0.435766 24 H 0.005933 -0.000404 -0.000208 0.000155 0.435766 0.554476 25 H -0.014909 0.000065 -0.000409 0.003504 0.403099 -0.025259 26 H 0.005639 -0.000229 0.003837 -0.000460 0.393225 -0.034129 27 H -0.046052 -0.006556 0.008221 -0.006467 -0.035232 -0.005913 28 H -0.014616 -0.000313 0.001978 -0.000043 0.002313 -0.000248 29 H 0.014084 -0.000232 0.000056 -0.000237 -0.013186 0.004245 25 26 27 28 29 1 C 0.010199 -0.016588 -0.067905 0.458146 0.484890 2 C 0.005595 -0.021932 0.012026 -0.109445 -0.072945 3 C 0.001384 -0.000226 0.001322 -0.007347 -0.035068 4 C -0.000183 0.000557 -0.001523 -0.005952 0.003555 5 C -0.000028 0.000084 -0.000189 -0.001026 0.005978 6 C 0.000369 -0.000787 0.000374 0.023376 -0.011229 7 C 0.001301 0.004060 -0.013780 0.018249 0.006156 8 H 0.000011 0.000017 0.000079 0.005098 0.000400 9 H 0.000000 -0.000000 -0.000001 -0.000105 0.000020 10 H -0.000000 0.000000 0.000001 -0.000000 -0.000004 11 H 0.000000 -0.000000 0.000015 0.000031 -0.000053 12 C 0.000238 -0.001475 0.022884 0.002415 0.015562 13 O 0.000288 -0.000278 -0.003615 0.002651 -0.008588 14 C 0.000113 0.000044 0.006675 0.001062 0.001971 15 H 0.000000 -0.000000 0.000002 -0.000003 0.000038 16 H 0.000000 0.000000 -0.000025 -0.000002 -0.000016 17 H 0.000000 -0.000000 0.000001 -0.000001 0.000031 18 C -0.035792 0.003420 0.436807 -0.051282 -0.047845 19 C -0.014909 0.005639 -0.046052 -0.014616 0.014084 20 H 0.000065 -0.000229 -0.006556 -0.000313 -0.000232 21 H -0.000409 0.003837 0.008221 0.001978 0.000056 22 H 0.003504 -0.000460 -0.006467 -0.000043 -0.000237 23 C 0.403099 0.393225 -0.035232 0.002313 -0.013186 24 H -0.025259 -0.034129 -0.005913 -0.000248 0.004245 25 H 0.576820 -0.032779 -0.005941 -0.000274 0.000319 26 H -0.032779 0.574814 0.008144 0.003924 -0.000557 27 H -0.005941 0.008144 0.612827 0.008409 -0.004522 28 H -0.000274 0.003924 0.008409 0.597114 -0.036323 29 H 0.000319 -0.000557 -0.004522 -0.036323 0.565636 Mulliken charges: 1 1 C -0.737751 2 C 0.942116 3 C 0.797521 4 C -0.413600 5 C -0.248472 6 C -0.300407 7 C -0.326206 8 H 0.087024 9 H 0.090336 10 H 0.086074 11 H 0.092633 12 C 0.246799 13 O -0.439039 14 C -0.626332 15 H 0.141794 16 H 0.142498 17 H 0.150722 18 C 0.401942 19 C -0.546327 20 H 0.124687 21 H 0.113007 22 H 0.113799 23 C -0.553554 24 H 0.126785 25 H 0.112268 26 H 0.111674 27 H 0.079934 28 H 0.102214 29 H 0.127862 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.507675 2 C 0.942116 3 C 0.797521 4 C -0.320967 5 C -0.162398 6 C -0.210071 7 C -0.239181 12 C 0.246799 13 O -0.439039 14 C -0.191318 18 C 0.481876 19 C -0.194835 23 C -0.202827 APT charges: 1 1 C 0.034850 2 C 0.135901 3 C -0.299656 4 C 0.006396 5 C -0.114218 6 C 0.061720 7 C -0.125367 8 H 0.028597 9 H 0.030983 10 H 0.030896 11 H 0.041028 12 C 0.975592 13 O -0.737832 14 C -0.118518 15 H 0.009876 16 H 0.014628 17 H 0.019273 18 C 0.133099 19 C 0.036774 20 H -0.017529 21 H -0.024617 22 H -0.029707 23 C 0.062514 24 H -0.010526 25 H -0.041384 26 H -0.027820 27 H -0.029415 28 H -0.039279 29 H -0.006258 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.010686 2 C 0.135901 3 C -0.299656 4 C 0.047424 5 C -0.083323 6 C 0.092703 7 C -0.096770 12 C 0.975592 13 O -0.737832 14 C -0.074741 18 C 0.103684 19 C -0.035080 23 C -0.017217 Electronic spatial extent (au): = 2692.6784 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2286 Y= -1.5701 Z= 0.1055 Tot= 2.7282 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.3729 YY= -79.9680 ZZ= -81.6639 XY= -3.3962 XZ= -2.0404 YZ= 1.2080 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2954 YY= -1.2997 ZZ= -2.9957 XY= -3.3962 XZ= -2.0404 YZ= 1.2080 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.8022 YYY= -13.4605 ZZZ= 1.4185 XYY= -18.2949 XXY= 5.9275 XXZ= 7.6397 XZZ= 3.6793 YZZ= 9.0394 YYZ= -2.9857 XYZ= 3.0080 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2154.7095 YYYY= -1303.3084 ZZZZ= -255.4041 XXXY= 5.0853 XXXZ= -15.6889 YYYX= -1.6324 YYYZ= 10.5104 ZZZX= 0.4466 ZZZY= 1.5019 XXYY= -559.1594 XXZZ= -406.3787 YYZZ= -270.9547 XXYZ= 2.0020 YYXZ= -10.0107 ZZXY= -9.3826 N-N= 7.834699018596D+02 E-N=-2.827118769510D+03 KE= 5.398998188253D+02 Exact polarizability: 172.335 7.164 166.179 -9.126 1.815 102.049 Approx polarizability: 246.431 16.685 257.571 -21.363 6.488 163.352 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 --- -5.3727 -3.0236 -0.0015 -0.0011 -0.0008 1.8531 Low frequencies --- 29.8335 50.7141 79.5858 Diagonal vibrational polarizability: 7.4432223 13.5060580 94.5316849 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 -- 29.8194 50.7136 79.5829 Red. masses -- 3.6765 2.7932 3.7626 Frc consts -- 0.0019 0.0042 0.0140 IR Inten -- 2.8124 0.3979 1.0912 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 0.01 -0.00 -0.06 0.01 0.01 0.07 -0.05 2 6 -0.01 0.02 0.03 -0.01 -0.04 0.00 0.01 0.05 -0.08 3 6 -0.02 0.01 0.02 0.01 -0.01 -0.01 0.03 0.03 0.01 4 6 -0.01 0.01 0.02 -0.01 0.02 -0.01 0.08 -0.01 0.15 5 6 0.00 0.00 0.04 -0.04 0.03 0.01 0.12 -0.02 0.17 6 6 0.01 0.01 0.05 -0.05 -0.00 0.03 0.08 0.02 0.02 7 6 0.01 0.02 0.04 -0.04 -0.03 0.02 0.03 0.05 -0.11 8 1 0.01 0.02 0.04 -0.05 -0.06 0.04 0.01 0.08 -0.20 9 1 0.03 0.01 0.06 -0.08 0.00 0.04 0.10 0.01 0.01 10 1 0.01 -0.00 0.05 -0.05 0.06 0.01 0.17 -0.05 0.29 11 1 -0.02 0.01 0.00 0.01 0.05 -0.02 0.10 -0.04 0.24 12 6 -0.02 0.01 0.02 0.04 -0.01 -0.04 -0.03 0.04 -0.06 13 8 -0.01 -0.00 0.26 0.05 -0.03 -0.10 -0.06 0.08 -0.14 14 6 -0.05 0.02 -0.30 0.07 0.02 0.03 -0.06 -0.02 -0.03 15 1 0.07 -0.09 -0.38 0.03 0.05 0.06 -0.11 -0.12 0.05 16 1 -0.21 0.14 -0.36 0.10 0.01 0.05 0.02 0.04 0.02 17 1 -0.05 0.01 -0.38 0.09 0.01 0.03 -0.13 -0.01 -0.14 18 6 0.03 -0.05 -0.01 -0.04 -0.04 0.04 -0.05 -0.06 0.02 19 6 0.08 -0.11 -0.14 0.14 -0.07 -0.11 -0.14 -0.14 -0.07 20 1 0.11 -0.16 -0.14 0.20 -0.26 -0.20 -0.18 -0.14 -0.16 21 1 0.06 -0.04 -0.23 0.27 0.09 -0.18 -0.13 -0.10 -0.11 22 1 0.12 -0.17 -0.16 0.08 -0.07 -0.06 -0.17 -0.24 -0.02 23 6 -0.00 0.02 -0.00 -0.13 0.21 0.13 0.01 -0.06 0.18 24 1 -0.04 0.06 0.10 -0.27 0.24 0.27 0.08 -0.01 0.24 25 1 0.03 -0.05 -0.02 -0.16 0.19 0.15 -0.05 -0.15 0.25 26 1 -0.03 0.10 -0.09 -0.05 0.38 0.05 0.05 -0.01 0.17 27 1 0.05 -0.12 0.07 -0.14 -0.19 0.11 -0.07 -0.11 0.06 28 1 -0.05 0.10 -0.06 0.01 -0.08 0.04 0.02 0.12 -0.10 29 1 -0.04 0.09 0.09 0.01 -0.08 -0.02 0.05 0.12 0.03 4 5 6 A A A Frequencies -- 99.0677 143.8628 172.8760 Red. masses -- 3.7098 4.1021 1.0485 Frc consts -- 0.0215 0.0500 0.0185 IR Inten -- 1.1238 0.3117 0.0413 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.06 -0.03 0.02 -0.13 -0.00 0.00 0.00 2 6 0.01 0.05 0.07 -0.01 0.00 -0.12 -0.00 0.00 0.01 3 6 -0.05 0.04 -0.06 -0.03 0.01 -0.17 0.00 0.00 0.03 4 6 -0.07 0.02 -0.16 -0.02 0.00 -0.16 0.01 -0.01 0.03 5 6 -0.02 0.01 -0.09 0.06 -0.02 0.04 0.00 -0.00 0.01 6 6 0.07 0.01 0.11 0.11 -0.03 0.21 0.00 -0.00 -0.00 7 6 0.08 0.03 0.18 0.07 -0.02 0.07 -0.00 0.00 -0.01 8 1 0.13 0.04 0.29 0.10 -0.03 0.16 -0.01 0.01 -0.02 9 1 0.12 -0.00 0.19 0.18 -0.06 0.41 0.00 -0.00 -0.01 10 1 -0.04 -0.01 -0.18 0.08 -0.03 0.10 0.01 -0.01 0.01 11 1 -0.13 0.01 -0.29 -0.05 0.01 -0.25 0.00 -0.01 0.03 12 6 -0.09 0.04 -0.04 0.04 -0.01 -0.01 0.00 0.00 0.01 13 8 -0.10 0.07 -0.10 0.07 -0.07 0.15 0.00 0.00 -0.03 14 6 -0.10 0.01 0.12 0.09 0.05 0.08 0.00 0.00 -0.01 15 1 -0.12 0.10 0.11 0.09 0.21 0.03 0.29 0.32 -0.41 16 1 -0.06 -0.11 0.12 0.06 -0.06 0.05 -0.39 -0.39 -0.25 17 1 -0.11 0.03 0.23 0.16 0.05 0.24 0.07 0.04 0.51 18 6 0.08 -0.07 0.03 -0.10 0.02 -0.07 -0.00 0.00 -0.00 19 6 0.09 -0.14 -0.10 -0.18 0.02 -0.04 -0.01 -0.00 -0.00 20 1 0.11 -0.13 -0.05 -0.22 0.04 -0.09 -0.01 -0.00 -0.00 21 1 -0.00 -0.11 -0.19 -0.16 -0.01 0.00 -0.01 -0.00 -0.01 22 1 0.17 -0.23 -0.14 -0.23 0.01 0.00 -0.00 -0.01 -0.00 23 6 0.08 -0.09 -0.00 -0.07 0.03 0.05 -0.00 -0.00 0.00 24 1 0.11 -0.04 0.08 -0.04 0.02 0.02 -0.00 0.00 0.00 25 1 0.14 -0.18 -0.03 -0.15 0.05 0.12 -0.00 -0.00 0.00 26 1 0.01 -0.06 -0.08 0.02 0.03 0.11 -0.00 0.00 -0.00 27 1 0.15 -0.10 0.11 -0.16 0.01 -0.10 -0.00 -0.00 0.00 28 1 -0.04 0.08 -0.01 0.00 0.02 -0.11 -0.01 0.00 0.00 29 1 0.02 0.09 0.13 -0.02 0.02 -0.13 -0.00 0.00 0.00 7 8 9 A A A Frequencies -- 224.9994 229.4776 256.9463 Red. masses -- 2.1920 1.0836 1.4890 Frc consts -- 0.0654 0.0336 0.0579 IR Inten -- 1.1894 0.1902 0.5288 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.09 -0.05 0.01 -0.01 -0.02 0.02 -0.04 0.02 2 6 0.01 -0.02 -0.08 0.01 -0.01 0.00 -0.00 -0.01 -0.06 3 6 0.03 0.02 -0.09 0.01 -0.00 0.01 0.00 0.01 -0.09 4 6 0.03 0.05 -0.04 0.01 0.01 0.00 0.01 0.02 -0.03 5 6 -0.00 0.06 0.06 -0.01 0.01 -0.01 0.02 0.02 0.06 6 6 -0.04 0.02 0.04 -0.02 0.00 0.00 -0.01 0.01 0.01 7 6 -0.05 -0.01 -0.05 -0.01 -0.01 0.01 -0.03 -0.00 -0.07 8 1 -0.08 -0.05 -0.06 -0.01 -0.02 0.02 -0.04 -0.01 -0.09 9 1 -0.06 0.02 0.09 -0.03 0.01 -0.00 -0.01 0.00 0.06 10 1 0.01 0.09 0.14 -0.02 0.03 -0.02 0.05 0.02 0.16 11 1 0.05 0.07 -0.03 0.01 0.02 0.00 0.02 0.03 -0.03 12 6 -0.03 0.02 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.03 13 8 -0.06 0.09 0.08 -0.01 0.02 0.01 -0.01 0.03 0.03 14 6 -0.09 -0.06 0.03 -0.02 -0.02 0.00 -0.02 -0.02 0.02 15 1 -0.06 -0.05 -0.00 -0.01 -0.03 -0.00 -0.03 0.01 0.01 16 1 -0.10 -0.17 0.02 -0.02 -0.03 -0.00 -0.01 -0.07 0.02 17 1 -0.16 -0.03 0.12 -0.03 -0.02 0.01 -0.04 -0.01 0.07 18 6 0.03 -0.05 -0.03 0.01 -0.00 -0.02 0.01 -0.03 0.04 19 6 0.10 0.01 0.06 0.01 -0.01 -0.03 0.05 -0.01 0.07 20 1 0.08 -0.23 -0.25 0.04 0.12 0.19 0.12 0.22 0.49 21 1 0.52 0.15 0.21 -0.23 -0.10 -0.11 -0.36 -0.20 -0.04 22 1 -0.24 0.17 0.30 0.23 -0.06 -0.20 0.42 -0.03 -0.24 23 6 0.03 -0.03 0.01 0.02 0.02 0.04 -0.04 0.01 -0.02 24 1 0.03 -0.08 -0.10 -0.02 -0.19 -0.38 -0.09 0.09 0.18 25 1 -0.04 0.08 0.05 -0.23 0.45 0.16 0.09 -0.14 -0.10 26 1 0.12 -0.07 0.11 0.33 -0.18 0.40 -0.18 0.13 -0.20 27 1 -0.02 -0.04 -0.07 -0.01 -0.01 -0.02 0.01 -0.03 0.05 28 1 0.04 -0.13 -0.02 -0.00 -0.01 -0.02 0.05 -0.04 0.05 29 1 0.10 -0.10 -0.08 -0.01 -0.01 -0.02 0.07 -0.04 0.01 10 11 12 A A A Frequencies -- 259.2560 293.7130 345.9249 Red. masses -- 3.3030 2.8929 2.7460 Frc consts -- 0.1308 0.1470 0.1936 IR Inten -- 2.6165 0.2157 0.5018 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.06 0.04 0.03 -0.05 0.02 -0.15 -0.13 2 6 0.07 -0.07 0.05 0.00 -0.02 -0.01 -0.01 0.00 0.00 3 6 0.14 -0.01 0.07 -0.02 -0.04 -0.02 -0.01 0.02 0.05 4 6 0.10 0.06 0.00 -0.04 0.02 0.00 0.02 -0.06 0.07 5 6 -0.02 0.09 -0.11 -0.09 0.03 0.05 0.01 -0.06 -0.06 6 6 -0.03 0.01 0.01 -0.10 0.03 0.04 0.02 -0.05 -0.04 7 6 0.03 -0.07 0.12 -0.08 -0.01 -0.00 0.03 -0.01 0.06 8 1 0.02 -0.11 0.19 -0.12 -0.06 -0.00 0.07 0.02 0.10 9 1 -0.11 0.03 -0.02 -0.11 0.03 0.05 0.04 -0.05 -0.09 10 1 -0.09 0.16 -0.25 -0.09 0.05 0.08 -0.01 -0.07 -0.14 11 1 0.12 0.08 -0.01 -0.01 0.06 -0.01 0.01 -0.08 0.12 12 6 0.08 0.01 0.04 -0.02 -0.07 -0.01 -0.07 0.06 0.04 13 8 0.01 0.16 0.02 -0.01 -0.11 -0.00 -0.07 0.05 0.02 14 6 -0.05 -0.17 -0.00 -0.02 -0.08 0.01 -0.02 0.20 -0.00 15 1 0.01 -0.32 -0.02 -0.02 -0.06 0.00 -0.03 0.26 -0.01 16 1 -0.06 -0.22 -0.01 -0.02 -0.09 0.00 -0.06 0.30 -0.01 17 1 -0.22 -0.13 -0.02 -0.02 -0.07 0.03 0.13 0.15 -0.04 18 6 -0.04 0.00 -0.06 0.09 0.10 -0.07 0.01 -0.08 -0.13 19 6 -0.15 -0.01 -0.04 -0.01 0.08 -0.08 0.03 0.01 0.04 20 1 -0.19 0.11 0.01 -0.04 0.18 -0.02 0.05 0.12 0.21 21 1 -0.27 -0.10 -0.04 -0.14 0.02 -0.11 -0.05 -0.13 0.13 22 1 -0.09 -0.08 -0.07 0.07 0.00 -0.13 0.10 0.16 -0.06 23 6 -0.06 0.05 -0.01 0.22 0.04 0.13 0.04 0.02 0.07 24 1 -0.07 0.16 0.23 0.44 0.21 0.38 0.07 0.12 0.26 25 1 0.03 -0.16 -0.04 0.18 -0.31 0.24 -0.04 -0.15 0.17 26 1 -0.15 0.20 -0.20 0.19 0.16 0.01 0.12 0.19 -0.02 27 1 -0.08 -0.00 -0.08 0.08 0.11 -0.08 -0.09 -0.07 -0.20 28 1 0.03 -0.06 -0.04 0.04 -0.00 -0.02 -0.07 -0.27 -0.06 29 1 -0.05 -0.07 -0.09 -0.01 -0.01 -0.11 0.08 -0.20 -0.25 13 14 15 A A A Frequencies -- 391.2155 395.0388 426.8298 Red. masses -- 2.4060 3.9429 3.2582 Frc consts -- 0.2170 0.3625 0.3497 IR Inten -- 0.1338 0.4885 0.6873 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.08 -0.10 -0.08 0.03 0.07 -0.02 -0.02 -0.01 2 6 -0.04 0.04 -0.06 -0.03 -0.14 0.02 -0.03 0.02 0.04 3 6 -0.01 0.01 0.04 0.04 -0.03 -0.03 0.02 0.00 0.20 4 6 -0.01 0.02 0.03 0.04 -0.06 -0.05 -0.09 -0.02 -0.16 5 6 -0.01 0.02 -0.06 0.01 -0.08 0.02 -0.01 -0.05 -0.00 6 6 0.03 0.03 0.02 -0.06 -0.16 0.00 0.05 -0.05 0.15 7 6 0.03 0.04 0.03 -0.06 -0.17 -0.04 -0.08 0.04 -0.18 8 1 0.06 0.05 0.07 -0.06 -0.16 -0.07 -0.14 0.09 -0.42 9 1 0.06 0.03 0.06 -0.11 -0.15 0.02 0.15 -0.07 0.33 10 1 -0.03 0.01 -0.14 0.00 -0.01 0.08 -0.02 -0.06 -0.03 11 1 -0.01 -0.00 0.08 0.02 -0.06 -0.08 -0.21 -0.03 -0.43 12 6 0.04 -0.02 0.02 0.05 0.08 -0.02 0.06 0.02 0.15 13 8 0.05 -0.02 -0.02 -0.01 0.22 0.02 0.03 0.08 -0.06 14 6 0.01 -0.09 -0.01 0.07 0.10 -0.00 0.02 -0.03 -0.02 15 1 0.06 -0.19 -0.02 0.03 0.17 0.01 0.13 -0.20 -0.07 16 1 -0.00 -0.11 -0.02 0.08 0.11 0.01 -0.09 0.10 -0.05 17 1 -0.09 -0.07 -0.04 0.14 0.08 0.02 -0.04 -0.02 -0.17 18 6 -0.12 -0.04 -0.04 -0.08 0.13 0.05 0.05 -0.04 -0.05 19 6 0.13 0.07 0.03 0.04 0.10 -0.11 -0.01 -0.02 0.03 20 1 0.32 -0.07 0.27 0.14 -0.07 -0.09 -0.05 0.06 0.04 21 1 0.19 0.09 0.05 0.05 0.27 -0.28 -0.01 -0.10 0.12 22 1 0.25 0.35 -0.12 0.12 0.04 -0.16 -0.04 0.02 0.05 23 6 -0.06 -0.12 0.08 0.03 -0.09 0.06 0.03 0.04 0.00 24 1 0.13 -0.06 0.12 0.30 -0.04 0.02 -0.03 0.06 0.06 25 1 -0.10 -0.29 0.15 0.05 -0.27 0.08 -0.02 0.05 0.04 26 1 -0.08 -0.15 0.09 -0.10 -0.25 0.10 0.12 0.13 -0.02 27 1 -0.15 -0.05 -0.05 -0.04 0.13 0.07 0.04 -0.04 -0.06 28 1 -0.11 0.17 -0.21 0.05 0.12 0.05 -0.10 -0.02 -0.06 29 1 -0.09 0.16 0.05 -0.22 0.04 0.10 -0.02 0.00 0.02 16 17 18 A A A Frequencies -- 440.1148 486.5274 523.2280 Red. masses -- 1.8484 3.4072 3.2716 Frc consts -- 0.2109 0.4752 0.5277 IR Inten -- 0.1467 1.3922 6.6592 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.13 -0.03 -0.07 -0.06 0.03 -0.08 -0.03 0.00 2 6 -0.00 -0.05 -0.01 -0.11 0.08 0.08 0.07 -0.05 0.26 3 6 0.00 -0.03 -0.04 -0.13 0.09 -0.08 0.04 0.01 0.03 4 6 0.01 -0.02 0.02 -0.09 -0.06 0.02 -0.00 0.08 -0.13 5 6 -0.03 -0.01 0.01 0.02 -0.11 0.05 0.13 0.07 0.14 6 6 -0.05 -0.03 -0.01 0.00 -0.06 -0.10 0.02 0.05 -0.11 7 6 -0.01 -0.07 0.03 -0.03 0.07 0.07 0.06 -0.02 -0.02 8 1 -0.02 -0.09 0.06 0.06 0.16 0.11 -0.02 0.03 -0.27 9 1 -0.09 -0.03 -0.03 0.06 -0.06 -0.22 -0.14 0.09 -0.36 10 1 -0.04 0.02 0.02 0.07 -0.16 0.15 0.16 0.05 0.20 11 1 0.04 0.00 0.06 -0.16 -0.19 0.11 -0.10 0.10 -0.43 12 6 0.01 -0.01 -0.04 0.11 0.12 -0.11 -0.04 -0.03 -0.08 13 8 -0.01 0.04 0.00 0.15 0.09 0.03 -0.02 -0.06 0.02 14 6 0.04 0.02 -0.00 0.03 -0.11 -0.01 -0.03 0.01 0.01 15 1 -0.00 0.09 0.02 0.02 -0.28 0.06 -0.12 0.14 0.06 16 1 0.07 -0.00 0.01 0.18 -0.39 0.03 0.08 -0.06 0.05 17 1 0.09 0.00 0.04 -0.32 0.00 0.10 0.03 -0.00 0.09 18 6 0.08 -0.09 -0.06 0.04 -0.02 -0.05 -0.05 -0.04 -0.10 19 6 0.00 -0.05 0.09 -0.01 -0.01 0.00 -0.01 0.03 -0.02 20 1 -0.06 0.07 0.10 -0.05 0.05 -0.01 0.04 0.02 0.06 21 1 0.04 -0.19 0.27 -0.01 -0.07 0.06 0.04 -0.01 0.06 22 1 -0.08 0.07 0.13 -0.04 0.00 0.03 -0.01 0.18 -0.05 23 6 0.04 0.06 -0.02 0.05 0.04 0.01 -0.03 -0.03 0.03 24 1 -0.11 0.06 0.05 0.04 0.06 0.06 0.03 0.01 0.09 25 1 -0.02 0.13 0.02 -0.02 0.03 0.07 -0.13 -0.11 0.13 26 1 0.16 0.20 -0.05 0.15 0.12 0.01 0.05 0.03 0.03 27 1 0.10 -0.09 -0.03 0.06 -0.01 -0.04 -0.07 -0.04 -0.12 28 1 -0.08 0.42 -0.37 -0.19 -0.20 0.11 -0.18 0.02 -0.11 29 1 -0.19 0.34 0.35 0.01 -0.14 -0.11 -0.23 0.00 0.08 19 20 21 A A A Frequencies -- 603.3616 611.8098 627.2573 Red. masses -- 3.8392 2.8944 4.3212 Frc consts -- 0.8235 0.6383 1.0017 IR Inten -- 16.1832 3.2786 13.7926 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.01 -0.06 0.06 0.03 -0.04 0.13 0.08 -0.09 2 6 0.09 0.07 0.03 0.05 0.03 -0.02 0.13 0.08 0.04 3 6 0.01 -0.10 0.07 -0.02 -0.02 -0.11 0.12 0.04 0.06 4 6 -0.09 -0.08 0.02 -0.03 -0.04 -0.12 0.15 -0.14 -0.08 5 6 -0.13 -0.07 0.05 -0.02 -0.05 0.15 -0.11 -0.13 0.06 6 6 -0.00 0.10 0.02 -0.07 0.03 -0.12 -0.12 -0.09 0.04 7 6 -0.00 0.13 0.01 0.01 0.03 0.12 -0.14 0.10 0.07 8 1 -0.09 0.08 -0.09 0.03 -0.02 0.25 -0.24 0.07 -0.11 9 1 0.12 0.09 -0.13 -0.05 0.03 -0.28 0.01 -0.10 -0.18 10 1 -0.13 -0.15 -0.06 0.05 -0.07 0.36 -0.22 0.07 -0.04 11 1 -0.08 0.01 -0.14 0.01 -0.00 -0.08 0.11 -0.09 -0.29 12 6 -0.01 -0.12 -0.15 0.03 -0.03 0.24 -0.00 0.12 -0.09 13 8 -0.12 0.15 0.06 -0.02 0.04 -0.07 0.11 -0.10 0.01 14 6 0.21 -0.09 -0.04 0.04 -0.02 0.03 -0.14 0.08 0.00 15 1 -0.03 0.25 0.09 0.32 -0.24 -0.18 -0.21 0.02 0.09 16 1 0.41 -0.15 0.05 -0.33 0.33 -0.11 0.02 -0.16 0.05 17 1 0.47 -0.15 0.13 0.10 -0.07 -0.27 -0.38 0.17 0.12 18 6 -0.02 -0.00 0.00 -0.01 -0.00 -0.00 -0.02 0.00 0.02 19 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 20 1 0.03 -0.03 0.03 0.02 -0.02 0.02 0.04 -0.03 0.04 21 1 0.01 0.02 -0.02 0.01 0.01 -0.00 0.01 0.03 -0.02 22 1 0.02 0.02 -0.03 0.01 0.02 -0.02 0.03 0.04 -0.03 23 6 -0.05 -0.03 0.00 -0.03 -0.02 0.00 -0.07 -0.03 0.01 24 1 -0.06 -0.04 -0.02 -0.04 -0.03 -0.01 -0.08 -0.06 -0.04 25 1 -0.01 -0.01 -0.04 -0.01 -0.01 -0.02 0.01 -0.01 -0.06 26 1 -0.09 -0.06 -0.00 -0.06 -0.03 -0.00 -0.15 -0.09 -0.00 27 1 -0.08 -0.01 -0.03 -0.04 -0.01 -0.01 -0.10 -0.02 -0.01 28 1 0.08 -0.08 0.02 0.07 0.04 -0.05 0.15 0.15 -0.15 29 1 0.18 -0.02 -0.13 0.06 0.04 -0.02 0.11 0.15 0.02 22 23 24 A A A Frequencies -- 713.1843 752.6717 774.1580 Red. masses -- 4.1173 2.2741 1.6902 Frc consts -- 1.2339 0.7591 0.5968 IR Inten -- 2.4559 19.0932 30.4665 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.02 0.10 0.06 -0.03 0.07 0.00 0.00 -0.02 2 6 -0.05 0.11 0.07 0.11 -0.03 0.14 -0.03 0.01 -0.06 3 6 0.08 0.09 -0.10 -0.02 -0.04 -0.10 0.05 0.00 0.16 4 6 0.26 -0.04 -0.06 -0.03 -0.03 0.02 -0.02 0.02 -0.09 5 6 0.07 0.01 -0.09 -0.11 -0.02 -0.09 0.02 0.01 -0.01 6 6 -0.03 -0.11 0.03 0.02 0.08 0.02 -0.04 -0.02 -0.11 7 6 -0.17 0.16 0.02 0.01 0.02 -0.09 -0.01 -0.01 0.01 8 1 -0.06 0.27 0.07 0.01 -0.05 0.04 0.16 -0.04 0.48 9 1 0.14 -0.14 0.17 0.22 0.02 0.45 0.12 -0.07 0.43 10 1 0.02 0.26 0.11 0.09 -0.14 0.42 0.21 -0.02 0.59 11 1 0.34 -0.06 0.16 0.17 -0.02 0.50 0.03 -0.02 0.13 12 6 -0.06 -0.09 0.03 0.02 0.02 0.01 -0.01 -0.00 -0.04 13 8 -0.11 -0.03 -0.00 0.03 0.01 -0.01 -0.01 -0.01 0.01 14 6 0.11 -0.09 -0.01 -0.04 0.03 0.01 -0.00 0.00 -0.03 15 1 0.11 0.03 -0.04 0.00 -0.03 -0.01 -0.12 0.10 0.06 16 1 0.03 0.09 -0.02 -0.07 0.03 -0.01 0.14 -0.10 0.03 17 1 0.37 -0.17 -0.07 -0.09 0.05 -0.01 0.01 0.01 0.09 18 6 -0.00 -0.02 -0.04 0.00 -0.04 -0.07 -0.00 0.01 0.01 19 6 -0.00 0.01 -0.01 -0.02 0.06 -0.05 0.00 -0.01 0.01 20 1 -0.01 0.04 0.00 -0.03 0.10 -0.03 0.01 -0.02 0.01 21 1 0.01 -0.03 0.04 0.00 0.01 0.02 0.00 0.00 -0.01 22 1 -0.02 0.06 -0.01 -0.04 0.15 -0.05 0.01 -0.03 0.01 23 6 0.01 0.00 -0.01 -0.06 -0.04 0.01 0.01 0.01 -0.00 24 1 0.04 0.04 0.05 -0.07 -0.02 0.06 0.01 0.00 -0.02 25 1 -0.09 -0.03 0.09 -0.13 -0.06 0.08 0.03 0.01 -0.02 26 1 0.12 0.07 0.01 0.02 0.02 0.01 -0.02 -0.01 -0.00 27 1 0.08 -0.00 0.00 -0.00 -0.04 -0.07 -0.01 0.01 0.01 28 1 -0.23 -0.09 0.11 0.02 0.07 -0.06 0.01 0.00 -0.01 29 1 -0.10 -0.06 0.04 -0.06 0.03 0.20 0.02 0.00 -0.03 25 26 27 A A A Frequencies -- 825.6339 837.8442 888.0922 Red. masses -- 2.3568 3.9544 1.4236 Frc consts -- 0.9466 1.6355 0.6615 IR Inten -- 1.2156 1.3641 1.2397 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.18 0.24 0.03 -0.07 -0.01 0.13 0.04 2 6 -0.04 0.01 -0.15 -0.00 0.03 0.07 -0.01 0.01 -0.03 3 6 0.03 -0.01 0.05 -0.10 0.12 0.01 0.02 -0.03 0.02 4 6 0.02 -0.02 0.02 -0.10 0.12 0.04 -0.01 0.01 -0.05 5 6 0.01 -0.01 0.07 0.14 0.06 -0.07 -0.02 0.01 -0.02 6 6 -0.00 0.03 -0.03 -0.04 -0.22 0.01 -0.01 -0.03 0.03 7 6 0.01 0.01 0.00 -0.06 -0.07 0.02 0.03 -0.05 0.04 8 1 0.11 -0.03 0.33 -0.05 0.05 -0.17 -0.10 -0.02 -0.31 9 1 0.01 0.03 -0.06 -0.24 -0.20 0.01 -0.13 0.00 -0.17 10 1 -0.11 0.01 -0.29 0.14 0.12 0.04 0.04 0.02 0.18 11 1 -0.09 0.03 -0.36 -0.22 -0.09 0.20 0.11 0.00 0.26 12 6 0.00 -0.00 -0.01 -0.06 0.02 0.02 0.01 -0.01 -0.00 13 8 0.01 -0.00 0.00 -0.05 -0.02 -0.00 0.01 0.01 0.00 14 6 -0.01 0.01 -0.01 0.10 -0.06 -0.01 -0.02 0.01 -0.00 15 1 -0.04 0.03 0.01 0.12 -0.13 -0.01 -0.05 0.05 0.01 16 1 0.02 -0.02 0.01 0.11 -0.11 -0.02 0.00 0.01 0.01 17 1 -0.01 0.01 0.02 0.06 -0.05 -0.01 0.01 0.00 0.02 18 6 0.06 -0.09 -0.06 0.07 -0.04 -0.00 0.01 -0.01 -0.04 19 6 -0.02 0.13 -0.10 -0.01 0.10 -0.06 0.00 -0.02 -0.03 20 1 -0.11 0.29 -0.12 -0.08 0.19 -0.10 0.01 0.07 0.08 21 1 -0.02 -0.00 0.03 -0.05 0.04 -0.03 0.09 -0.17 0.19 22 1 -0.10 0.20 -0.05 -0.03 0.06 -0.03 -0.07 0.24 -0.03 23 6 -0.06 -0.07 0.00 -0.09 -0.07 0.05 -0.03 -0.03 -0.00 24 1 -0.17 -0.02 0.16 -0.25 -0.12 0.03 -0.09 -0.01 0.07 25 1 -0.25 -0.06 0.17 0.01 0.03 -0.06 -0.14 -0.01 0.09 26 1 0.17 0.13 -0.00 -0.16 -0.05 -0.01 0.10 0.07 -0.00 27 1 0.19 -0.05 -0.00 -0.06 -0.06 -0.07 0.23 -0.05 0.16 28 1 0.05 0.06 0.06 0.21 0.14 -0.20 0.05 -0.18 0.41 29 1 0.11 0.04 0.31 0.27 0.15 0.13 0.16 -0.11 -0.39 28 29 30 A A A Frequencies -- 896.7934 930.6244 947.4073 Red. masses -- 1.5659 1.3521 1.7882 Frc consts -- 0.7420 0.6899 0.9457 IR Inten -- 0.8079 1.3706 3.5425 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.10 -0.01 -0.05 -0.02 -0.04 0.08 -0.03 0.10 2 6 0.03 0.00 0.08 -0.01 -0.01 0.00 0.02 -0.00 -0.03 3 6 -0.02 0.00 -0.05 0.00 -0.01 -0.00 -0.00 0.03 0.02 4 6 0.02 0.01 0.09 0.01 -0.01 -0.00 -0.01 0.00 -0.03 5 6 0.01 0.01 0.03 -0.00 -0.00 0.00 0.00 -0.00 0.01 6 6 -0.03 -0.03 -0.05 0.01 0.02 -0.00 0.00 -0.00 0.03 7 6 -0.02 -0.02 -0.10 -0.00 0.01 0.00 0.00 -0.01 -0.00 8 1 0.17 -0.08 0.46 -0.00 0.01 0.00 0.00 -0.03 0.03 9 1 0.06 -0.07 0.37 0.03 0.01 0.01 -0.07 0.02 -0.14 10 1 -0.08 0.05 -0.21 0.00 -0.01 0.00 -0.02 0.00 -0.06 11 1 -0.16 0.04 -0.43 0.01 0.01 -0.02 0.03 -0.04 0.18 12 6 -0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.04 0.04 0.02 13 8 -0.00 0.00 0.00 0.01 0.00 0.00 -0.03 -0.02 -0.00 14 6 0.01 -0.00 0.01 -0.01 -0.00 0.00 0.06 0.01 -0.02 15 1 0.06 -0.05 -0.03 -0.02 0.03 -0.00 0.06 -0.13 0.02 16 1 -0.05 0.03 -0.01 -0.02 0.03 0.00 0.11 -0.15 -0.01 17 1 -0.01 -0.01 -0.04 0.02 -0.01 -0.00 -0.11 0.05 0.03 18 6 -0.02 0.02 -0.04 0.08 0.03 0.01 -0.11 0.01 -0.06 19 6 -0.00 -0.06 -0.00 0.09 0.02 -0.04 -0.00 -0.08 -0.01 20 1 0.05 -0.05 0.12 -0.24 0.48 -0.18 0.02 -0.01 0.12 21 1 0.09 -0.14 0.15 -0.08 -0.33 0.22 0.07 -0.22 0.19 22 1 -0.03 0.17 -0.03 -0.14 -0.11 0.17 -0.07 0.17 -0.02 23 6 -0.01 0.00 -0.00 -0.07 0.02 0.06 0.01 0.10 -0.07 24 1 0.03 0.01 -0.02 0.18 -0.02 -0.15 0.56 0.18 -0.18 25 1 -0.03 -0.02 0.01 0.09 -0.12 -0.06 -0.07 -0.24 0.08 26 1 -0.01 -0.02 0.01 -0.33 -0.29 0.13 -0.04 -0.18 0.13 27 1 0.05 -0.04 0.08 -0.05 -0.25 0.19 -0.20 -0.16 0.03 28 1 0.04 -0.10 0.23 -0.08 -0.03 -0.05 0.18 0.10 0.02 29 1 0.05 -0.07 -0.31 -0.08 -0.03 -0.06 0.04 0.04 0.22 31 32 33 A A A Frequencies -- 959.7230 966.8882 968.3362 Red. masses -- 2.1913 1.5117 1.4365 Frc consts -- 1.1892 0.8326 0.7936 IR Inten -- 36.9172 0.6850 1.7455 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.02 -0.02 -0.02 0.00 -0.02 0.01 -0.03 2 6 0.01 -0.02 -0.01 -0.01 -0.01 -0.00 0.01 -0.01 0.04 3 6 -0.00 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.01 4 6 0.08 -0.05 0.01 0.02 -0.01 -0.00 -0.02 -0.01 -0.11 5 6 -0.06 -0.01 -0.01 -0.01 -0.00 -0.00 0.02 -0.01 0.09 6 6 -0.01 0.08 -0.01 0.00 0.02 -0.00 0.01 0.01 0.04 7 6 0.07 -0.06 0.00 0.01 -0.00 0.00 -0.02 -0.01 -0.09 8 1 -0.05 -0.11 -0.17 -0.01 -0.01 -0.03 0.15 -0.08 0.44 9 1 -0.02 0.07 0.13 0.01 0.02 0.01 -0.08 0.04 -0.19 10 1 0.00 -0.00 0.18 0.00 -0.01 0.03 -0.17 0.05 -0.46 11 1 0.00 -0.03 -0.23 0.01 -0.00 -0.03 0.20 -0.06 0.57 12 6 -0.12 0.13 0.03 -0.01 0.02 0.00 -0.02 0.02 0.02 13 8 -0.08 -0.05 0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.00 14 6 0.16 0.03 -0.01 0.02 0.00 -0.00 0.03 0.01 -0.02 15 1 0.29 -0.45 0.02 0.03 -0.05 0.00 -0.01 -0.05 0.03 16 1 0.19 -0.37 -0.05 0.02 -0.04 -0.01 0.09 -0.11 -0.00 17 1 -0.36 0.18 0.01 -0.04 0.02 0.00 -0.07 0.04 0.05 18 6 0.04 0.02 0.01 -0.03 -0.08 0.06 0.03 0.01 0.01 19 6 0.02 0.01 0.02 -0.07 0.04 -0.09 0.00 0.01 0.01 20 1 -0.04 0.05 -0.07 0.08 0.00 0.17 -0.00 0.00 -0.01 21 1 -0.04 0.02 -0.04 0.12 -0.03 0.13 -0.00 0.03 -0.02 22 1 0.02 -0.13 0.05 -0.08 0.50 -0.19 0.01 -0.04 0.01 23 6 -0.03 -0.04 0.01 0.11 0.03 0.06 -0.01 -0.03 0.02 24 1 -0.12 -0.03 0.08 -0.18 -0.12 -0.11 -0.14 -0.05 0.03 25 1 -0.08 0.01 0.05 0.45 0.26 -0.30 0.04 0.06 -0.03 26 1 0.06 0.06 -0.02 -0.19 -0.05 -0.09 -0.02 0.03 -0.03 27 1 0.12 0.08 0.00 -0.12 -0.27 0.17 0.04 0.03 -0.01 28 1 -0.03 -0.04 0.04 -0.04 -0.03 -0.00 -0.05 -0.03 -0.00 29 1 -0.06 -0.04 -0.10 -0.02 -0.01 0.01 -0.06 -0.03 -0.10 34 35 36 A A A Frequencies -- 999.8584 1043.6457 1061.1581 Red. masses -- 1.3312 1.9020 3.0453 Frc consts -- 0.7841 1.2206 2.0204 IR Inten -- 0.1751 1.4252 2.2685 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.01 0.00 0.00 -0.00 0.02 0.00 -0.01 2 6 0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 -0.07 -0.02 3 6 -0.00 0.00 -0.01 -0.03 0.01 -0.07 -0.02 -0.16 -0.00 4 6 -0.01 0.00 -0.03 0.02 -0.01 0.02 -0.03 -0.05 0.00 5 6 0.03 -0.01 0.08 0.01 0.01 -0.01 0.23 0.03 -0.08 6 6 -0.04 0.01 -0.11 -0.01 0.01 0.00 -0.00 0.11 0.01 7 6 0.02 -0.01 0.07 -0.00 -0.00 0.01 -0.20 0.10 0.08 8 1 -0.15 0.05 -0.44 -0.03 -0.02 -0.03 -0.38 -0.11 0.11 9 1 0.22 -0.07 0.64 -0.03 0.02 0.02 -0.04 0.14 0.03 10 1 -0.15 0.04 -0.46 0.02 0.01 0.03 0.33 -0.21 -0.13 11 1 0.07 -0.02 0.22 -0.05 -0.02 -0.14 -0.15 -0.23 0.03 12 6 0.00 -0.00 0.00 0.02 -0.01 0.21 0.04 -0.06 -0.01 13 8 0.00 0.00 -0.00 0.01 0.01 -0.04 -0.02 0.02 0.00 14 6 -0.00 -0.00 -0.00 -0.03 0.00 -0.16 0.02 0.10 0.01 15 1 -0.01 0.01 0.01 -0.49 0.31 0.22 0.09 -0.21 0.03 16 1 0.01 -0.00 0.00 0.53 -0.32 0.08 -0.03 -0.14 -0.04 17 1 0.00 -0.00 0.01 0.02 0.04 0.33 -0.36 0.20 -0.00 18 6 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.01 0.04 0.00 19 6 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.03 -0.01 20 1 -0.00 0.00 -0.00 0.01 -0.01 0.01 0.02 -0.02 0.06 21 1 -0.00 -0.00 0.00 0.01 -0.01 0.01 0.05 -0.07 0.07 22 1 -0.00 0.01 -0.00 0.00 0.01 -0.00 -0.02 0.10 -0.02 23 6 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.02 0.00 24 1 0.02 0.01 -0.00 -0.02 -0.01 0.00 -0.07 -0.02 0.04 25 1 -0.01 -0.01 0.01 0.01 0.01 -0.01 -0.04 0.02 0.02 26 1 0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.03 0.04 -0.01 27 1 -0.00 -0.01 0.00 0.00 0.01 -0.01 0.12 0.05 0.07 28 1 0.01 0.00 0.01 0.01 0.00 -0.00 0.17 0.06 0.02 29 1 0.01 0.01 0.02 -0.04 -0.01 -0.01 -0.18 -0.03 -0.04 37 38 39 A A A Frequencies -- 1090.5947 1102.1962 1131.7648 Red. masses -- 2.0891 1.7607 2.2410 Frc consts -- 1.4640 1.2603 1.6912 IR Inten -- 6.4525 3.2590 4.4941 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.00 -0.01 0.02 0.08 0.03 -0.05 0.00 -0.11 2 6 -0.03 -0.02 0.01 -0.05 0.06 0.04 0.07 -0.01 0.04 3 6 -0.03 0.15 0.03 -0.04 -0.07 0.00 0.02 0.02 -0.01 4 6 0.04 -0.10 -0.02 0.04 -0.10 -0.02 -0.03 0.03 0.01 5 6 0.05 -0.03 -0.02 0.05 0.05 -0.01 0.01 -0.01 -0.00 6 6 -0.02 0.15 0.02 -0.03 0.05 0.01 0.00 -0.01 -0.00 7 6 -0.01 -0.07 -0.00 0.02 -0.05 -0.02 -0.03 0.00 -0.01 8 1 -0.20 -0.30 0.03 -0.01 -0.10 0.01 -0.07 -0.10 0.09 9 1 -0.23 0.19 0.10 -0.34 0.09 0.13 0.06 -0.02 -0.01 10 1 0.11 -0.19 -0.05 0.02 0.15 0.01 0.04 -0.12 -0.03 11 1 -0.17 -0.39 0.03 0.00 -0.17 -0.01 -0.04 0.01 0.02 12 6 -0.04 0.08 -0.01 0.03 -0.03 -0.01 -0.01 0.01 0.01 13 8 0.04 -0.01 0.00 0.00 0.02 0.00 -0.00 -0.01 -0.00 14 6 -0.03 -0.11 0.01 -0.01 0.03 0.00 0.00 -0.01 -0.01 15 1 -0.05 0.22 -0.07 -0.00 -0.02 0.01 -0.01 0.02 0.00 16 1 -0.04 0.23 0.04 -0.03 -0.01 -0.01 0.03 -0.00 0.01 17 1 0.46 -0.25 -0.06 -0.08 0.05 -0.00 0.03 -0.02 0.01 18 6 0.01 0.03 -0.00 -0.03 -0.11 -0.03 -0.09 -0.12 0.19 19 6 -0.00 -0.02 -0.01 0.01 0.06 0.04 0.02 0.09 -0.03 20 1 0.02 -0.02 0.04 -0.05 0.01 -0.14 -0.11 0.24 -0.13 21 1 0.04 -0.04 0.05 -0.13 0.17 -0.18 -0.10 0.03 -0.05 22 1 -0.01 0.06 -0.02 0.06 -0.22 0.05 -0.07 -0.04 0.08 23 6 -0.01 -0.01 -0.00 0.01 0.05 -0.01 0.05 0.01 -0.13 24 1 -0.03 -0.01 0.02 0.15 0.03 -0.10 0.22 0.16 0.10 25 1 -0.03 0.00 0.02 0.08 -0.04 -0.04 -0.25 -0.10 0.17 26 1 0.02 0.02 -0.01 -0.06 -0.08 0.03 0.44 0.17 -0.00 27 1 0.06 0.04 0.03 -0.26 -0.13 -0.16 0.08 -0.27 0.45 28 1 0.15 0.06 -0.01 -0.34 -0.16 0.06 0.13 -0.02 0.04 29 1 -0.06 0.00 0.00 0.50 0.08 -0.03 0.14 0.05 -0.04 40 41 42 A A A Frequencies -- 1165.6852 1186.0021 1193.0476 Red. masses -- 1.6963 1.7768 1.1373 Frc consts -- 1.3580 1.4725 0.9538 IR Inten -- 3.5848 15.8862 2.4580 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 -0.06 -0.03 -0.02 -0.03 0.01 0.01 -0.00 2 6 -0.06 0.01 0.03 0.02 0.02 -0.01 -0.02 -0.01 0.01 3 6 -0.08 -0.04 0.02 0.02 0.01 -0.01 -0.01 0.01 0.00 4 6 0.04 -0.09 -0.02 -0.01 0.01 0.00 -0.01 -0.03 0.00 5 6 -0.01 0.05 0.01 -0.00 -0.00 0.00 -0.01 0.06 0.01 6 6 -0.03 0.00 0.01 0.01 -0.00 -0.00 0.06 0.01 -0.02 7 6 0.08 0.02 -0.03 -0.01 -0.02 -0.00 -0.03 -0.03 0.01 8 1 0.32 0.33 -0.07 -0.06 -0.10 0.02 -0.22 -0.28 0.04 9 1 -0.32 0.04 0.11 0.02 -0.01 -0.00 0.62 -0.06 -0.21 10 1 -0.16 0.51 0.10 0.02 -0.07 -0.01 -0.18 0.55 0.11 11 1 -0.05 -0.22 -0.00 -0.00 0.02 0.00 -0.17 -0.23 0.03 12 6 0.03 -0.05 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 13 8 0.01 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 14 6 -0.01 0.03 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 15 1 -0.01 -0.02 0.02 0.00 -0.01 0.00 -0.00 0.00 0.00 16 1 -0.05 -0.01 -0.02 0.00 -0.01 -0.00 -0.01 0.00 -0.00 17 1 -0.08 0.05 -0.01 -0.01 0.01 0.00 0.01 -0.00 -0.01 18 6 0.01 0.06 0.07 0.18 -0.04 0.05 -0.00 -0.00 -0.00 19 6 -0.02 -0.03 -0.04 -0.12 0.01 0.01 0.00 0.00 0.00 20 1 0.03 0.01 0.10 0.14 -0.30 0.18 -0.00 -0.00 -0.00 21 1 0.09 -0.09 0.11 0.13 0.29 -0.11 -0.00 0.00 -0.00 22 1 -0.05 0.16 -0.04 0.10 0.23 -0.22 0.00 -0.00 0.00 23 6 -0.01 -0.02 -0.03 -0.10 0.07 -0.02 -0.00 0.00 -0.00 24 1 0.02 0.04 0.07 0.31 0.12 -0.10 0.00 0.00 -0.00 25 1 -0.13 -0.03 0.08 -0.13 -0.27 0.09 0.00 -0.00 -0.00 26 1 0.12 0.05 0.01 -0.13 -0.24 0.21 -0.00 -0.00 0.00 27 1 0.15 0.06 0.16 0.33 -0.03 0.14 -0.01 -0.00 -0.01 28 1 0.18 0.10 -0.15 -0.24 -0.07 -0.11 0.02 -0.00 0.02 29 1 -0.08 0.02 0.10 0.05 0.00 -0.00 0.03 0.01 -0.00 43 44 45 A A A Frequencies -- 1213.6537 1238.7643 1264.3156 Red. masses -- 2.4953 1.7786 2.6547 Frc consts -- 2.1655 1.6081 2.5002 IR Inten -- 9.0341 28.6648 124.9974 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.05 0.05 0.02 -0.03 -0.02 -0.01 -0.02 0.00 2 6 0.24 0.13 -0.09 -0.06 0.09 0.04 0.05 0.02 -0.01 3 6 0.08 0.03 -0.02 0.04 0.06 -0.01 -0.07 -0.22 0.01 4 6 -0.11 -0.03 0.04 0.01 -0.00 -0.00 -0.01 -0.02 -0.00 5 6 0.02 0.04 -0.00 -0.03 -0.00 0.01 0.05 0.04 -0.01 6 6 -0.04 -0.07 0.01 0.04 0.01 -0.01 0.00 -0.03 -0.01 7 6 0.04 0.00 -0.01 -0.02 -0.09 -0.00 -0.01 0.03 0.01 8 1 -0.09 -0.18 0.01 -0.17 -0.28 0.02 -0.08 -0.06 0.03 9 1 -0.38 -0.03 0.12 0.04 0.01 -0.01 -0.00 -0.03 -0.00 10 1 -0.04 0.20 0.03 0.07 -0.28 -0.05 0.00 0.19 0.02 11 1 -0.45 -0.46 0.10 0.12 0.14 -0.03 0.26 0.34 -0.05 12 6 -0.00 -0.02 -0.00 0.04 -0.10 -0.00 -0.10 0.23 0.02 13 8 -0.00 -0.00 0.00 -0.02 0.00 0.00 0.05 -0.01 -0.01 14 6 -0.00 0.01 0.00 0.00 0.04 -0.00 -0.01 -0.09 -0.00 15 1 0.00 -0.02 0.01 -0.02 -0.04 0.04 0.06 0.08 -0.11 16 1 -0.01 -0.02 -0.01 -0.04 -0.05 -0.03 0.12 0.10 0.08 17 1 -0.01 0.01 -0.01 -0.17 0.09 0.01 0.32 -0.18 0.00 18 6 -0.01 0.03 0.01 -0.01 0.10 0.07 0.00 0.06 0.06 19 6 0.01 -0.02 -0.01 0.01 -0.05 -0.06 0.00 -0.03 -0.04 20 1 -0.01 0.04 0.01 0.01 0.09 0.12 0.01 0.06 0.09 21 1 0.01 -0.07 0.05 0.10 -0.21 0.18 0.07 -0.12 0.11 22 1 -0.03 0.01 0.02 -0.10 0.15 -0.00 -0.07 0.11 -0.01 23 6 0.02 -0.01 0.01 0.00 -0.03 -0.02 -0.00 -0.02 -0.02 24 1 -0.07 -0.03 0.02 -0.05 0.01 0.09 -0.01 0.02 0.07 25 1 0.03 0.05 -0.01 -0.08 0.06 0.04 -0.07 0.03 0.03 26 1 -0.00 0.03 -0.03 0.08 0.07 -0.04 0.06 0.04 -0.02 27 1 -0.06 0.06 -0.05 -0.07 0.26 -0.12 -0.10 0.17 -0.10 28 1 -0.33 -0.11 -0.02 -0.35 -0.08 -0.19 -0.43 -0.11 -0.16 29 1 -0.21 -0.05 0.06 0.40 0.14 0.22 0.25 0.06 0.11 46 47 48 A A A Frequencies -- 1318.5789 1324.7334 1335.9060 Red. masses -- 2.0151 1.3571 2.0804 Frc consts -- 2.0642 1.4032 2.1875 IR Inten -- 9.5340 1.0831 6.3210 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.02 -0.10 -0.04 -0.04 0.03 -0.05 -0.01 2 6 -0.06 -0.03 0.03 0.05 0.00 0.01 -0.04 0.18 0.03 3 6 0.20 -0.04 -0.07 -0.05 -0.00 0.01 0.04 -0.05 -0.02 4 6 -0.07 -0.04 0.02 0.01 0.01 -0.00 -0.06 -0.10 0.01 5 6 -0.04 0.09 0.02 0.02 -0.02 -0.01 -0.01 0.08 0.01 6 6 0.05 0.02 -0.02 -0.02 -0.01 0.01 0.10 -0.03 -0.04 7 6 -0.08 -0.05 0.02 0.02 0.03 -0.01 -0.04 -0.08 0.01 8 1 0.37 0.54 -0.06 -0.09 -0.13 0.04 -0.14 -0.21 0.02 9 1 0.04 0.02 -0.01 -0.03 -0.01 0.01 -0.21 0.01 0.08 10 1 0.05 -0.17 -0.03 -0.02 0.07 0.01 0.02 -0.01 -0.01 11 1 -0.29 -0.33 0.06 0.05 0.06 -0.01 0.27 0.33 -0.07 12 6 -0.03 0.07 0.02 0.00 -0.01 -0.00 -0.01 0.02 0.00 13 8 -0.01 -0.02 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 14 6 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 15 1 0.05 -0.05 -0.04 -0.01 0.01 0.00 0.01 0.01 -0.01 16 1 0.09 -0.05 0.03 -0.01 0.01 -0.00 0.01 0.02 0.01 17 1 0.15 -0.04 -0.01 -0.02 0.00 0.00 0.00 -0.01 0.01 18 6 -0.00 -0.01 -0.00 -0.04 -0.03 -0.05 -0.04 0.02 -0.08 19 6 0.00 -0.00 -0.01 0.01 0.00 -0.01 -0.00 0.02 0.05 20 1 0.01 0.00 0.02 0.01 -0.02 -0.02 0.00 -0.09 -0.07 21 1 0.02 -0.04 0.03 -0.02 -0.06 0.03 -0.07 0.07 -0.06 22 1 -0.02 -0.01 0.00 -0.01 -0.04 0.02 0.06 -0.10 0.02 23 6 -0.01 0.01 0.01 -0.01 0.03 0.05 0.01 -0.01 0.02 24 1 0.03 -0.00 -0.03 0.05 -0.03 -0.11 -0.06 -0.05 -0.04 25 1 0.04 0.01 -0.03 0.15 0.02 -0.09 0.03 0.03 -0.01 26 1 -0.03 -0.01 0.01 -0.13 -0.03 0.01 -0.05 0.02 -0.05 27 1 0.12 0.15 -0.07 0.49 0.33 -0.03 0.29 -0.29 0.44 28 1 0.11 0.01 0.06 0.38 0.02 0.19 0.28 0.12 -0.03 29 1 0.34 0.10 0.09 0.47 0.18 0.28 -0.30 -0.04 0.04 49 50 51 A A A Frequencies -- 1365.2918 1374.1127 1385.9326 Red. masses -- 1.3301 1.4028 1.2868 Frc consts -- 1.4608 1.5606 1.4563 IR Inten -- 2.0172 2.2296 34.9929 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 0.01 0.08 0.02 0.01 0.00 -0.00 -0.00 2 6 -0.00 -0.06 -0.01 -0.02 0.02 -0.00 -0.01 0.01 0.00 3 6 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.01 0.01 0.00 4 6 0.02 0.04 -0.00 -0.01 -0.01 0.00 0.01 0.01 -0.00 5 6 0.00 -0.03 -0.00 -0.01 0.01 0.00 -0.00 -0.01 -0.00 6 6 -0.04 0.01 0.01 0.02 -0.00 -0.01 -0.00 -0.00 0.00 7 6 0.02 0.02 -0.00 -0.01 -0.01 0.00 0.01 0.01 -0.00 8 1 0.05 0.06 -0.02 -0.01 -0.01 -0.01 -0.05 -0.08 0.01 9 1 0.09 -0.01 -0.03 -0.03 0.00 0.01 -0.02 -0.00 0.01 10 1 -0.00 -0.02 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 11 1 -0.12 -0.14 0.03 0.03 0.04 -0.01 0.02 0.03 -0.00 12 6 0.01 0.00 0.00 -0.00 0.00 -0.00 0.02 -0.04 -0.00 13 8 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 14 6 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.12 0.09 0.02 15 1 0.01 -0.02 -0.01 -0.01 0.01 0.01 0.36 -0.36 -0.29 16 1 0.02 -0.02 0.01 -0.01 0.01 -0.00 0.43 -0.38 0.20 17 1 0.03 -0.01 -0.01 -0.01 0.00 0.00 0.48 -0.11 -0.12 18 6 -0.08 0.06 -0.07 -0.08 -0.11 0.06 0.00 -0.00 0.00 19 6 0.01 0.01 0.03 0.04 -0.02 -0.02 0.00 -0.00 -0.00 20 1 0.02 -0.07 -0.04 -0.09 0.17 -0.07 -0.00 0.00 -0.00 21 1 -0.08 0.01 -0.03 -0.09 -0.03 -0.08 -0.00 0.00 -0.00 22 1 0.01 -0.07 0.05 -0.10 0.15 0.05 -0.00 0.00 -0.00 23 6 0.02 -0.01 0.02 -0.01 0.05 0.02 -0.00 0.00 -0.00 24 1 -0.06 -0.04 -0.02 0.10 0.02 -0.10 0.00 0.00 -0.00 25 1 -0.01 0.07 0.02 0.11 -0.07 -0.06 0.00 -0.01 -0.00 26 1 -0.09 0.02 -0.07 -0.02 -0.03 0.07 0.00 -0.00 0.00 27 1 0.47 -0.15 0.50 0.43 0.55 -0.23 -0.01 0.01 -0.02 28 1 -0.50 -0.06 -0.29 -0.18 0.01 -0.15 0.03 0.01 0.01 29 1 0.18 -0.01 -0.00 -0.39 -0.15 -0.22 -0.04 -0.00 -0.00 52 53 54 A A A Frequencies -- 1400.3905 1420.1067 1471.7782 Red. masses -- 1.2509 1.2320 1.1518 Frc consts -- 1.4454 1.4639 1.4699 IR Inten -- 7.6919 5.6181 8.8104 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.02 -0.01 -0.00 -0.00 0.00 0.01 2 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.03 0.00 3 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.04 0.02 -0.01 4 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 -0.00 0.01 5 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.05 -0.01 6 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.03 0.01 -0.01 7 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.02 0.00 8 1 0.00 0.00 -0.00 0.01 0.01 0.00 -0.05 -0.03 0.01 9 1 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.15 0.04 0.06 10 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.07 0.18 0.04 11 1 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.05 0.01 12 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.01 0.00 13 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.01 0.00 14 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.05 -0.00 15 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.31 0.24 -0.41 16 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.42 0.38 0.25 17 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.40 0.09 0.14 18 6 0.01 0.03 -0.02 -0.00 0.01 -0.01 0.00 0.00 0.00 19 6 0.01 -0.08 0.05 0.03 -0.09 0.05 0.00 0.00 -0.00 20 1 -0.23 0.24 -0.13 -0.26 0.29 -0.14 0.01 -0.00 0.01 21 1 -0.00 0.25 -0.28 -0.04 0.25 -0.34 -0.01 -0.00 -0.01 22 1 0.03 0.35 -0.08 -0.00 0.42 -0.06 -0.02 0.00 0.01 23 6 -0.08 -0.06 0.04 0.08 0.04 -0.03 -0.00 -0.00 -0.00 24 1 0.42 0.03 -0.07 -0.37 -0.03 0.08 0.00 0.01 0.02 25 1 0.23 0.21 -0.28 -0.23 -0.12 0.26 0.00 0.01 -0.01 26 1 0.29 0.34 -0.06 -0.27 -0.27 0.00 0.01 -0.01 0.01 27 1 -0.04 -0.09 0.06 -0.02 -0.01 0.01 -0.01 -0.00 -0.00 28 1 -0.00 0.00 -0.00 0.07 0.03 0.01 -0.01 0.05 -0.06 29 1 0.06 0.02 0.03 0.10 0.02 0.03 0.08 -0.03 -0.06 55 56 57 A A A Frequencies -- 1478.9485 1482.7482 1483.9867 Red. masses -- 1.5223 1.0785 1.1814 Frc consts -- 1.9618 1.3970 1.5329 IR Inten -- 8.1556 7.8299 5.4701 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 0.04 0.02 -0.04 -0.03 -0.02 0.03 2 6 0.04 0.07 -0.01 -0.00 -0.01 -0.01 0.02 0.04 0.00 3 6 -0.08 -0.02 0.02 -0.00 0.01 0.00 -0.03 -0.02 0.01 4 6 0.06 -0.02 -0.02 -0.00 -0.00 0.00 0.03 -0.01 -0.01 5 6 -0.00 0.11 0.01 0.00 -0.00 -0.00 -0.00 0.05 0.00 6 6 -0.09 -0.01 0.03 0.01 0.01 -0.00 -0.05 -0.01 0.02 7 6 0.01 -0.07 -0.01 -0.01 -0.00 0.00 0.01 -0.03 -0.01 8 1 0.18 0.13 -0.05 0.03 0.04 -0.00 0.05 0.01 -0.02 9 1 0.40 -0.08 -0.15 -0.01 0.01 0.00 0.19 -0.04 -0.07 10 1 0.17 -0.37 -0.09 -0.01 0.02 0.01 0.08 -0.18 -0.04 11 1 -0.01 -0.13 0.00 0.01 0.02 -0.01 -0.03 -0.09 -0.01 12 6 0.00 -0.01 0.00 -0.01 -0.01 -0.01 0.01 -0.01 -0.02 13 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 -0.03 0.03 -0.01 0.00 -0.04 -0.01 0.00 -0.04 15 1 0.16 0.34 -0.26 0.03 -0.31 0.05 0.05 -0.36 0.04 16 1 0.22 0.01 0.13 0.01 0.30 0.03 0.03 0.37 0.04 17 1 -0.26 0.03 -0.23 0.08 0.03 0.45 0.08 0.04 0.53 18 6 -0.01 -0.00 0.00 -0.01 -0.01 0.00 0.00 0.01 -0.00 19 6 -0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 20 1 -0.03 0.02 -0.04 -0.07 0.10 -0.00 0.05 -0.09 -0.02 21 1 0.04 0.00 0.03 0.16 0.06 0.06 -0.14 -0.06 -0.04 22 1 0.06 -0.02 -0.04 0.10 -0.08 -0.07 -0.08 0.07 0.05 23 6 0.00 0.00 0.01 0.01 -0.01 0.01 -0.01 0.01 -0.01 24 1 0.01 -0.03 -0.06 0.09 -0.05 -0.14 -0.09 0.04 0.10 25 1 -0.02 -0.01 0.03 -0.13 0.06 0.12 0.12 -0.07 -0.10 26 1 -0.03 0.04 -0.05 -0.15 0.11 -0.19 0.14 -0.08 0.16 27 1 0.02 0.01 0.00 0.03 0.02 0.00 -0.02 -0.01 0.00 28 1 -0.00 -0.15 0.14 -0.11 -0.34 0.28 0.10 0.24 -0.19 29 1 -0.19 0.08 0.15 -0.23 0.19 0.30 0.13 -0.14 -0.20 58 59 60 A A A Frequencies -- 1491.7320 1495.4722 1503.7205 Red. masses -- 1.0527 1.0638 1.0653 Frc consts -- 1.3802 1.4017 1.4192 IR Inten -- 2.6405 5.3041 1.3520 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.02 -0.02 -0.01 0.03 0.01 -0.00 -0.00 2 6 -0.00 -0.01 -0.00 0.01 0.01 0.01 -0.02 0.00 0.01 3 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.00 4 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.02 -0.00 5 6 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 6 6 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 7 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 -0.00 8 1 0.01 0.01 0.01 -0.01 -0.02 -0.00 -0.04 -0.05 0.00 9 1 -0.02 0.01 0.01 0.03 -0.01 -0.01 -0.03 -0.00 0.01 10 1 -0.01 0.02 0.01 0.01 -0.03 -0.01 -0.01 -0.00 0.00 11 1 0.01 0.01 -0.00 -0.00 -0.01 0.00 -0.04 -0.04 0.01 12 6 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 0.01 0.00 13 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 14 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 15 1 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.01 -0.00 16 1 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 17 1 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.00 0.00 -0.00 18 6 -0.00 0.00 -0.00 -0.01 -0.03 0.01 -0.03 0.01 -0.01 19 6 0.01 0.02 0.03 -0.03 0.00 0.01 -0.03 -0.01 0.01 20 1 -0.04 -0.26 -0.40 -0.15 0.11 -0.16 -0.20 0.21 -0.11 21 1 -0.25 -0.23 0.09 0.29 0.01 0.22 0.40 0.09 0.21 22 1 0.15 0.21 -0.15 0.32 -0.13 -0.25 0.35 -0.18 -0.25 23 6 -0.01 -0.01 -0.03 0.02 -0.03 -0.00 -0.01 0.03 -0.01 24 1 0.03 0.21 0.43 0.25 0.10 0.12 -0.29 -0.04 0.03 25 1 0.07 0.26 -0.14 -0.20 0.39 0.10 0.25 -0.33 -0.15 26 1 0.02 -0.28 0.22 -0.29 -0.03 -0.19 0.31 -0.08 0.28 27 1 0.03 0.03 -0.01 0.03 0.07 -0.05 0.03 0.01 0.04 28 1 -0.06 -0.18 0.15 0.08 0.24 -0.20 -0.03 -0.02 0.00 29 1 -0.10 0.10 0.17 0.11 -0.15 -0.24 -0.00 0.02 0.03 61 62 63 A A A Frequencies -- 1511.5231 1513.5725 1602.6507 Red. masses -- 1.1600 1.9081 4.8900 Frc consts -- 1.5615 2.5754 7.4002 IR Inten -- 10.0405 20.8033 21.1248 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.03 0.01 0.02 -0.01 0.02 0.02 2 6 0.04 -0.02 -0.02 0.12 -0.05 -0.04 0.10 -0.19 -0.05 3 6 -0.02 0.04 0.01 -0.05 0.12 0.02 -0.18 0.07 0.06 4 6 -0.02 -0.04 0.00 -0.07 -0.11 0.02 0.12 -0.05 -0.04 5 6 0.02 0.01 -0.01 0.05 -0.00 -0.02 -0.19 0.25 0.09 6 6 0.00 0.02 0.00 0.01 0.06 0.00 0.28 -0.14 -0.11 7 6 -0.03 -0.03 0.01 -0.10 -0.09 0.02 -0.08 0.12 0.04 8 1 0.09 0.14 -0.02 0.26 0.38 -0.04 -0.23 -0.06 0.07 9 1 0.05 0.02 -0.01 0.10 0.06 -0.03 -0.47 -0.06 0.16 10 1 0.00 0.06 0.00 -0.01 0.22 0.02 0.04 -0.45 -0.05 11 1 0.11 0.14 -0.03 0.30 0.39 -0.07 -0.02 -0.25 -0.01 12 6 -0.00 -0.02 -0.00 -0.01 -0.04 -0.00 -0.03 -0.05 -0.00 13 8 0.01 0.00 0.00 0.01 0.01 0.00 0.04 0.03 -0.00 14 6 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 15 1 0.00 -0.02 0.00 -0.00 -0.05 0.02 0.04 -0.00 -0.04 16 1 -0.00 -0.02 -0.00 -0.01 -0.06 -0.01 0.04 0.04 0.03 17 1 0.01 -0.00 -0.00 0.03 -0.00 -0.01 -0.04 0.01 0.02 18 6 -0.02 -0.01 -0.03 -0.00 0.01 0.01 -0.00 0.00 -0.00 19 6 -0.00 -0.02 -0.03 -0.00 0.01 0.02 -0.00 -0.00 0.00 20 1 0.04 0.27 0.42 -0.06 -0.12 -0.26 -0.01 0.00 -0.01 21 1 0.23 0.26 -0.13 -0.06 -0.13 0.11 0.01 0.00 0.01 22 1 -0.18 -0.23 0.18 0.16 0.09 -0.14 0.02 -0.01 -0.01 23 6 -0.01 -0.01 -0.03 0.00 0.01 0.02 0.00 0.00 0.00 24 1 0.03 0.20 0.40 -0.08 -0.12 -0.22 -0.01 -0.01 -0.01 25 1 0.08 0.26 -0.14 0.03 -0.22 0.03 0.01 -0.01 -0.01 26 1 -0.00 -0.27 0.20 0.08 0.14 -0.05 0.01 0.01 0.00 27 1 0.08 -0.02 0.03 -0.02 0.01 0.01 0.01 -0.01 0.01 28 1 -0.05 -0.06 0.04 -0.13 0.04 -0.09 -0.14 -0.01 -0.04 29 1 -0.02 0.02 0.03 0.16 -0.04 -0.10 0.18 -0.01 -0.06 64 65 66 A A A Frequencies -- 1637.8703 1729.4331 3008.8538 Red. masses -- 5.2325 10.4866 1.0384 Frc consts -- 8.2703 18.4795 5.5387 IR Inten -- 17.9974 207.1043 24.5158 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 2 6 0.10 0.17 -0.02 0.07 -0.02 -0.02 -0.00 -0.00 -0.00 3 6 -0.14 -0.12 0.03 -0.10 0.02 0.03 0.00 0.00 -0.00 4 6 0.17 0.27 -0.03 0.00 -0.05 -0.01 -0.00 -0.00 0.00 5 6 -0.06 -0.22 0.00 -0.02 0.05 0.01 -0.00 0.00 0.00 6 6 0.19 0.10 -0.05 0.03 -0.01 -0.01 0.00 0.00 -0.00 7 6 -0.21 -0.23 0.05 -0.02 0.00 0.01 -0.00 0.00 0.00 8 1 0.24 0.36 -0.04 0.03 0.06 0.00 0.00 -0.00 -0.00 9 1 -0.23 0.18 0.10 -0.02 -0.01 0.00 0.00 0.00 0.00 10 1 -0.22 0.18 0.09 0.02 -0.05 -0.01 0.00 0.00 -0.00 11 1 -0.31 -0.36 0.08 0.06 0.01 -0.02 -0.00 0.00 0.00 12 6 0.01 0.00 -0.00 0.66 0.31 -0.04 -0.00 -0.00 0.00 13 8 0.01 0.01 0.00 -0.42 -0.21 0.02 0.00 0.00 -0.00 14 6 -0.00 -0.01 0.00 -0.04 -0.01 0.00 0.00 0.00 -0.00 15 1 0.01 0.01 -0.01 -0.17 0.02 0.14 -0.00 -0.00 -0.00 16 1 0.01 0.03 0.01 -0.18 -0.02 -0.07 -0.00 -0.00 0.00 17 1 0.00 -0.01 0.01 0.29 -0.09 -0.03 0.00 0.00 -0.00 18 6 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 -0.04 0.00 20 1 0.00 0.00 0.01 0.01 0.00 0.01 0.26 0.13 -0.11 21 1 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.26 0.37 0.37 22 1 -0.01 -0.01 0.01 -0.01 -0.00 0.00 -0.22 -0.08 -0.27 23 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.03 -0.00 0.02 24 1 0.00 0.00 0.01 -0.02 0.00 0.01 -0.07 0.25 -0.11 25 1 0.01 0.01 -0.01 -0.00 -0.01 0.00 0.21 0.05 0.25 26 1 -0.01 -0.00 0.00 0.00 -0.01 0.01 0.22 -0.28 -0.34 27 1 0.02 -0.00 0.00 -0.02 0.03 -0.03 0.01 -0.01 -0.01 28 1 0.06 0.04 -0.01 -0.04 -0.08 0.07 -0.01 0.02 0.01 29 1 -0.08 -0.03 -0.01 -0.07 0.05 0.09 0.00 -0.00 0.00 67 68 69 A A A Frequencies -- 3010.9161 3014.2198 3034.9087 Red. masses -- 1.0549 1.0552 1.0380 Frc consts -- 5.6344 5.6484 5.6328 IR Inten -- 9.9582 55.8514 3.1020 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.04 0.02 -0.03 -0.04 0.00 -0.00 0.00 2 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 4 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 5 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 7 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 8 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 -0.00 0.00 0.00 9 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 11 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 -0.01 -0.01 12 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 13 8 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 14 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.05 -0.01 -0.02 15 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.38 -0.14 -0.40 16 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.29 -0.09 0.65 17 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.12 0.37 -0.05 18 6 -0.00 0.00 0.00 -0.01 0.01 0.01 0.00 -0.00 -0.00 19 6 -0.01 0.02 -0.00 0.01 -0.02 -0.00 -0.00 0.00 0.00 20 1 -0.16 -0.08 0.07 0.15 0.07 -0.07 0.00 0.00 -0.00 21 1 0.16 -0.23 -0.23 -0.17 0.24 0.23 0.00 -0.00 -0.00 22 1 0.13 0.05 0.16 -0.12 -0.04 -0.15 -0.00 -0.00 -0.00 23 6 -0.02 -0.00 0.01 0.02 -0.00 -0.02 0.00 0.00 0.00 24 1 -0.05 0.20 -0.09 0.05 -0.20 0.09 0.00 -0.00 0.00 25 1 0.15 0.04 0.19 -0.16 -0.04 -0.19 -0.00 -0.00 -0.00 26 1 0.17 -0.22 -0.26 -0.20 0.25 0.30 0.00 -0.00 -0.00 27 1 0.02 -0.03 -0.03 0.11 -0.16 -0.17 -0.01 0.01 0.01 28 1 -0.27 0.49 0.42 -0.24 0.44 0.38 0.00 -0.00 0.00 29 1 0.02 -0.16 0.08 0.01 -0.13 0.06 -0.00 0.00 -0.00 70 71 72 A A A Frequencies -- 3045.6164 3064.9215 3077.4265 Red. masses -- 1.0819 1.0983 1.0959 Frc consts -- 5.9125 6.0785 6.1149 IR Inten -- 7.0254 3.2127 73.0117 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 0.01 -0.01 2 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 3 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 4 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 5 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 6 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 7 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 8 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 9 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 10 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 11 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 13 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 14 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 15 1 0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 16 1 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 17 1 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 0.03 -0.04 -0.04 0.00 -0.00 -0.00 0.02 -0.03 -0.03 19 6 -0.00 0.00 0.03 0.00 -0.02 -0.06 -0.01 -0.02 -0.05 20 1 0.18 0.09 -0.07 -0.16 -0.09 0.06 -0.07 -0.04 0.02 21 1 0.06 -0.09 -0.09 -0.19 0.27 0.26 -0.17 0.24 0.22 22 1 -0.19 -0.06 -0.22 0.34 0.10 0.40 0.30 0.08 0.35 23 6 0.01 0.02 0.02 0.01 0.04 0.05 -0.01 -0.03 -0.04 24 1 0.05 -0.18 0.09 0.05 -0.17 0.10 -0.03 0.11 -0.07 25 1 -0.18 -0.04 -0.21 -0.33 -0.07 -0.38 0.29 0.06 0.33 26 1 0.07 -0.08 -0.10 0.20 -0.25 -0.30 -0.19 0.23 0.27 27 1 -0.36 0.50 0.53 -0.01 0.01 0.01 -0.22 0.30 0.32 28 1 -0.07 0.13 0.11 -0.00 0.00 0.00 -0.02 0.04 0.04 29 1 0.01 -0.08 0.04 -0.00 -0.01 0.00 0.01 -0.11 0.06 73 74 75 A A A Frequencies -- 3085.6001 3086.9995 3092.7153 Red. masses -- 1.1006 1.1005 1.0984 Frc consts -- 6.1741 6.1789 6.1898 IR Inten -- 21.9757 36.2080 7.5738 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.00 2 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 4 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 5 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 6 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 7 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 8 1 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 12 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 13 8 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 14 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.00 -0.09 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.51 0.18 0.50 16 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.29 -0.08 0.58 17 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.04 -0.14 -0.00 18 6 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 19 6 -0.07 -0.02 0.01 0.05 0.02 -0.00 0.00 -0.00 -0.00 20 1 0.59 0.32 -0.27 -0.38 -0.21 0.18 -0.00 -0.00 0.00 21 1 0.06 -0.11 -0.10 -0.04 0.07 0.07 -0.00 0.00 0.00 22 1 0.21 0.07 0.28 -0.15 -0.05 -0.20 0.00 0.00 0.00 23 6 0.03 -0.03 0.03 0.04 -0.05 0.04 -0.00 0.00 -0.00 24 1 -0.10 0.41 -0.19 -0.15 0.61 -0.28 0.00 -0.00 0.00 25 1 -0.18 -0.05 -0.21 -0.25 -0.07 -0.30 0.00 0.00 0.00 26 1 -0.03 0.04 0.06 -0.06 0.07 0.11 -0.00 0.00 0.00 27 1 0.02 -0.03 -0.04 -0.04 0.06 0.06 0.00 -0.00 -0.00 28 1 0.01 -0.02 -0.02 0.01 -0.02 -0.02 0.00 -0.00 -0.00 29 1 0.00 -0.06 0.03 0.01 -0.16 0.09 0.00 -0.01 0.00 76 77 78 A A A Frequencies -- 3098.8647 3138.7294 3159.5728 Red. masses -- 1.0920 1.1017 1.0862 Frc consts -- 6.1785 6.3947 6.3887 IR Inten -- 14.9598 10.3667 2.9292 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.08 0.03 0.00 -0.00 0.00 -0.00 0.00 0.00 2 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 3 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 4 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 5 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.02 0.01 -0.01 6 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.05 -0.00 7 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.04 0.04 0.02 8 1 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.51 -0.44 -0.23 9 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.09 0.62 0.03 10 1 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.26 -0.11 0.08 11 1 0.00 -0.00 -0.00 -0.02 0.02 0.01 0.06 -0.05 -0.02 12 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 14 6 -0.00 0.00 -0.00 -0.05 -0.08 0.00 -0.00 -0.00 0.00 15 1 0.00 0.00 0.00 0.23 0.07 0.25 0.00 0.00 0.00 16 1 -0.00 -0.00 0.00 0.07 0.01 -0.18 0.00 0.00 -0.00 17 1 -0.00 -0.01 0.00 0.25 0.87 -0.10 0.00 0.01 -0.00 18 6 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 19 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 20 1 -0.03 -0.02 0.01 0.00 0.00 -0.00 -0.01 -0.00 0.00 21 1 -0.02 0.02 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 22 1 0.02 0.00 0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 23 6 0.01 -0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 24 1 -0.04 0.15 -0.07 -0.00 0.00 -0.00 0.00 -0.00 0.00 25 1 -0.04 -0.01 -0.04 0.00 0.00 0.00 -0.00 0.00 -0.00 26 1 -0.03 0.03 0.04 -0.00 0.00 0.00 0.00 -0.00 -0.00 27 1 -0.04 0.06 0.07 -0.00 0.00 0.00 0.00 -0.00 -0.00 28 1 -0.09 0.16 0.15 -0.00 0.00 0.00 0.01 -0.01 -0.01 29 1 -0.06 0.81 -0.47 -0.00 0.00 -0.00 0.00 -0.00 0.00 79 80 81 A A A Frequencies -- 3171.7317 3183.3224 3201.9059 Red. masses -- 1.0898 1.0943 1.0922 Frc consts -- 6.4592 6.5335 6.5971 IR Inten -- 10.5301 17.3059 8.7230 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 2 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 3 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 4 6 0.01 -0.01 -0.00 0.02 -0.01 -0.01 -0.06 0.05 0.02 5 6 -0.05 -0.02 0.01 -0.05 -0.02 0.01 -0.03 -0.01 0.01 6 6 0.01 0.03 0.00 -0.01 -0.06 -0.00 -0.00 -0.01 -0.00 7 6 -0.04 0.03 0.02 0.02 -0.02 -0.01 0.00 -0.00 -0.00 8 1 0.45 -0.38 -0.20 -0.23 0.19 0.10 -0.04 0.03 0.02 9 1 -0.06 -0.36 -0.02 0.10 0.66 0.03 0.01 0.11 0.01 10 1 0.59 0.25 -0.18 0.52 0.21 -0.16 0.31 0.13 -0.09 11 1 -0.13 0.11 0.05 -0.24 0.19 0.09 0.68 -0.56 -0.27 12 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 13 8 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 14 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 15 1 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.01 0.00 0.01 16 1 -0.00 -0.00 0.01 -0.00 -0.00 0.01 0.01 0.01 -0.02 17 1 -0.00 -0.01 0.00 -0.00 -0.01 0.00 0.01 0.01 -0.00 18 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 20 1 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 21 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 22 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 23 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 24 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 25 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 26 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 27 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 28 1 0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 29 1 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 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 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Molecular mass: 176.12012 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1785.830388 2703.137153 4146.536562 X 0.999142 -0.041348 -0.002315 Y 0.041342 0.999141 -0.002862 Z 0.002432 0.002764 0.999993 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04850 0.03204 0.02089 Rotational constants (GHZ): 1.01059 0.66765 0.43524 Zero-point vibrational energy 655843.4 (Joules/Mol) 156.75034 (Kcal/Mol) Warning -- explicit consideration of 20 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 42.90 72.97 114.50 142.54 206.99 (Kelvin) 248.73 323.72 330.17 369.69 373.01 422.59 497.71 562.87 568.37 614.11 633.23 700.00 752.81 868.10 880.26 902.48 1026.11 1082.93 1113.84 1187.90 1205.47 1277.77 1290.29 1338.96 1363.11 1380.83 1391.14 1393.22 1438.57 1501.57 1526.77 1569.12 1585.81 1628.36 1677.16 1706.39 1716.53 1746.18 1782.31 1819.07 1897.14 1906.00 1922.07 1964.35 1977.04 1994.05 2014.85 2043.22 2117.56 2127.88 2133.34 2135.13 2146.27 2151.65 2163.52 2174.74 2177.69 2305.86 2356.53 2488.27 4329.07 4332.04 4336.79 4366.56 4381.96 4409.74 4427.73 4439.49 4441.50 4449.73 4458.58 4515.93 4545.92 4563.41 4580.09 4606.83 Zero-point correction= 0.249798 (Hartree/Particle) Thermal correction to Energy= 0.263128 Thermal correction to Enthalpy= 0.264072 Thermal correction to Gibbs Free Energy= 0.209471 Sum of electronic and zero-point Energies= -542.059940 Sum of electronic and thermal Energies= -542.046610 Sum of electronic and thermal Enthalpies= -542.045666 Sum of electronic and thermal Free Energies= -542.100267 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 165.115 50.659 114.918 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.405 Rotational 0.889 2.981 31.371 Vibrational 163.338 44.697 42.142 Vibration 1 0.594 1.984 5.841 Vibration 2 0.595 1.977 4.789 Vibration 3 0.600 1.963 3.901 Vibration 4 0.604 1.950 3.473 Vibration 5 0.616 1.909 2.752 Vibration 6 0.626 1.876 2.404 Vibration 7 0.650 1.803 1.918 Vibration 8 0.652 1.796 1.883 Vibration 9 0.667 1.751 1.682 Vibration 10 0.668 1.747 1.667 Vibration 11 0.689 1.685 1.452 Vibration 12 0.724 1.584 1.185 Vibration 13 0.759 1.489 0.996 Vibration 14 0.762 1.481 0.981 Vibration 15 0.788 1.412 0.869 Vibration 16 0.800 1.383 0.826 Vibration 17 0.843 1.280 0.693 Vibration 18 0.878 1.199 0.603 Vibration 19 0.962 1.025 0.444 Vibration 20 0.971 1.007 0.430 Q Log10(Q) Ln(Q) Total Bot 0.446834D-96 -96.349853 -221.853736 Total V=0 0.353957D+19 18.548951 42.710538 Vib (Bot) 0.303694-110 -110.517563 -254.476093 Vib (Bot) 1 0.694334D+01 0.841568 1.937782 Vib (Bot) 2 0.407599D+01 0.610234 1.405115 Vib (Bot) 3 0.258795D+01 0.412956 0.950866 Vib (Bot) 4 0.207196D+01 0.316381 0.728495 Vib (Bot) 5 0.141191D+01 0.149806 0.344941 Vib (Bot) 6 0.116462D+01 0.066185 0.152397 Vib (Bot) 7 0.877269D+00 -0.056867 -0.130942 Vib (Bot) 8 0.858485D+00 -0.066267 -0.152586 Vib (Bot) 9 0.757052D+00 -0.120874 -0.278323 Vib (Bot) 10 0.749462D+00 -0.125250 -0.288400 Vib (Bot) 11 0.649763D+00 -0.187245 -0.431147 Vib (Bot) 12 0.534756D+00 -0.271845 -0.625946 Vib (Bot) 13 0.458506D+00 -0.338655 -0.779782 Vib (Bot) 14 0.452819D+00 -0.344076 -0.792263 Vib (Bot) 15 0.409223D+00 -0.388040 -0.893495 Vib (Bot) 16 0.392750D+00 -0.405884 -0.934582 Vib (Bot) 17 0.341825D+00 -0.466196 -1.073455 Vib (Bot) 18 0.307582D+00 -0.512040 -1.179015 Vib (Bot) 19 0.246623D+00 -0.607966 -1.399894 Vib (Bot) 20 0.241093D+00 -0.617815 -1.422573 Vib (V=0) 0.240570D+05 4.381241 10.088181 Vib (V=0) 1 0.746132D+01 0.872815 2.009732 Vib (V=0) 2 0.460655D+01 0.663376 1.527479 Vib (V=0) 3 0.313581D+01 0.496349 1.142887 Vib (V=0) 4 0.263144D+01 0.420193 0.967529 Vib (V=0) 5 0.199783D+01 0.300558 0.692059 Vib (V=0) 6 0.176742D+01 0.247339 0.569519 Vib (V=0) 7 0.150975D+01 0.178906 0.411946 Vib (V=0) 8 0.149348D+01 0.174199 0.401107 Vib (V=0) 9 0.140726D+01 0.148376 0.341647 Vib (V=0) 10 0.140094D+01 0.146420 0.337144 Vib (V=0) 11 0.131987D+01 0.120532 0.277536 Vib (V=0) 12 0.123210D+01 0.090644 0.208716 Vib (V=0) 13 0.117840D+01 0.071293 0.164158 Vib (V=0) 14 0.117457D+01 0.069879 0.160902 Vib (V=0) 15 0.114611D+01 0.059228 0.136377 Vib (V=0) 16 0.113581D+01 0.055305 0.127345 Vib (V=0) 17 0.110568D+01 0.043628 0.100458 Vib (V=0) 18 0.108703D+01 0.036242 0.083451 Vib (V=0) 19 0.105752D+01 0.024287 0.055922 Vib (V=0) 20 0.105509D+01 0.023290 0.053627 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.918686D+08 7.963167 18.335870 Rotational 0.160156D+07 6.204542 14.286487 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000577 -0.000000318 -0.000000191 2 6 -0.000000617 -0.000000360 0.000000992 3 6 -0.000003157 0.000000611 0.000000313 4 6 0.000000154 -0.000000742 0.000000072 5 6 -0.000001024 -0.000000924 -0.000000410 6 6 -0.000000142 -0.000000892 0.000000110 7 6 0.000000423 -0.000001211 -0.000000342 8 1 -0.000000369 -0.000000734 -0.000000312 9 1 -0.000000663 -0.000001820 -0.000000334 10 1 -0.000000739 -0.000001267 0.000000056 11 1 -0.000000095 0.000000173 0.000000336 12 6 0.000002385 -0.000000448 -0.000000874 13 8 -0.000000640 0.000001206 0.000001299 14 6 -0.000000901 0.000001222 0.000000721 15 1 -0.000000870 0.000000346 0.000001061 16 1 -0.000000588 0.000000147 0.000000625 17 1 -0.000000614 0.000000972 0.000000950 18 6 -0.000000048 0.000000243 -0.000000488 19 6 0.000000642 -0.000000258 -0.000000451 20 1 0.000000538 -0.000000273 -0.000000424 21 1 0.000000652 -0.000000389 -0.000000792 22 1 0.000001267 0.000000210 -0.000000907 23 6 0.000000535 0.000001282 -0.000000083 24 1 0.000000647 0.000001214 -0.000000256 25 1 0.000001251 0.000000733 -0.000000421 26 1 0.000000768 0.000000646 -0.000000190 27 1 0.000000500 0.000000758 -0.000000052 28 1 0.000000020 -0.000000335 -0.000000137 29 1 0.000000108 0.000000206 0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003157 RMS 0.000000803 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001998 RMS 0.000000366 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 --- 0.00090 0.00196 0.00279 0.00301 0.00342 Eigenvalues --- 0.00743 0.01624 0.01708 0.01913 0.02161 Eigenvalues --- 0.02229 0.02490 0.02624 0.02728 0.02842 Eigenvalues --- 0.03548 0.03659 0.04180 0.04288 0.04389 Eigenvalues --- 0.04543 0.04607 0.04618 0.04701 0.05023 Eigenvalues --- 0.05497 0.05638 0.07982 0.11061 0.11765 Eigenvalues --- 0.11853 0.11922 0.11997 0.12233 0.12427 Eigenvalues --- 0.12702 0.12897 0.13000 0.13218 0.13488 Eigenvalues --- 0.14185 0.14799 0.17616 0.18314 0.18615 Eigenvalues --- 0.18909 0.19509 0.19614 0.20285 0.20602 Eigenvalues --- 0.21589 0.25431 0.26113 0.27557 0.28333 Eigenvalues --- 0.29413 0.30323 0.32155 0.32470 0.32550 Eigenvalues --- 0.32744 0.33029 0.33221 0.33276 0.33326 Eigenvalues --- 0.33982 0.34042 0.34138 0.34281 0.34836 Eigenvalues --- 0.35446 0.35618 0.35690 0.36170 0.39611 Eigenvalues --- 0.43080 0.45145 0.45823 0.49856 0.59679 Eigenvalues --- 0.80152 Angle between quadratic step and forces= 72.77 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002988 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85706 0.00000 0.00000 0.00000 0.00000 2.85706 R2 2.92825 -0.00000 0.00000 -0.00000 -0.00000 2.92825 R3 2.07059 -0.00000 0.00000 -0.00000 -0.00000 2.07059 R4 2.05815 0.00000 0.00000 -0.00000 -0.00000 2.05815 R5 2.67955 -0.00000 0.00000 -0.00000 -0.00000 2.67955 R6 2.64233 -0.00000 0.00000 -0.00000 -0.00000 2.64232 R7 2.65255 -0.00000 0.00000 -0.00000 -0.00000 2.65255 R8 2.83350 0.00000 0.00000 0.00001 0.00001 2.83351 R9 2.61814 -0.00000 0.00000 0.00000 0.00000 2.61814 R10 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R11 2.62487 -0.00000 0.00000 -0.00000 -0.00000 2.62487 R12 2.04681 0.00000 0.00000 0.00000 0.00000 2.04681 R13 2.62338 0.00000 0.00000 0.00000 0.00000 2.62338 R14 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R15 2.04837 0.00000 0.00000 0.00000 0.00000 2.04837 R16 2.30031 -0.00000 0.00000 -0.00000 -0.00000 2.30031 R17 2.87565 -0.00000 0.00000 -0.00000 -0.00000 2.87565 R18 2.06320 0.00000 0.00000 -0.00000 -0.00000 2.06320 R19 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R20 2.05571 -0.00000 0.00000 -0.00000 -0.00000 2.05571 R21 2.89518 0.00000 0.00000 0.00000 0.00000 2.89518 R22 2.89488 0.00000 0.00000 0.00000 0.00000 2.89488 R23 2.06468 -0.00000 0.00000 0.00000 0.00000 2.06468 R24 2.06360 0.00000 0.00000 0.00000 0.00000 2.06360 R25 2.06996 0.00000 0.00000 0.00000 0.00000 2.06996 R26 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R27 2.06397 0.00000 0.00000 0.00000 0.00000 2.06397 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.06971 -0.00000 0.00000 -0.00000 -0.00000 2.06970 A1 2.01117 0.00000 0.00000 0.00000 0.00000 2.01118 A2 1.88489 0.00000 0.00000 -0.00000 -0.00000 1.88489 A3 1.91731 -0.00000 0.00000 0.00000 0.00000 1.91731 A4 1.88693 -0.00000 0.00000 -0.00000 -0.00000 1.88693 A5 1.88389 -0.00000 0.00000 -0.00000 -0.00000 1.88388 A6 1.87511 0.00000 0.00000 0.00000 0.00000 1.87511 A7 2.17344 0.00000 0.00000 -0.00000 -0.00000 2.17344 A8 2.05617 0.00000 0.00000 0.00000 0.00000 2.05617 A9 2.05347 -0.00000 0.00000 -0.00000 -0.00000 2.05347 A10 2.07851 0.00000 0.00000 0.00000 0.00000 2.07851 A11 2.13993 0.00000 0.00000 0.00000 0.00000 2.13993 A12 2.06460 -0.00000 0.00000 -0.00001 -0.00001 2.06459 A13 2.12916 -0.00000 0.00000 -0.00000 -0.00000 2.12916 A14 2.08558 -0.00000 0.00000 -0.00000 -0.00000 2.08558 A15 2.06843 0.00000 0.00000 0.00000 0.00000 2.06843 A16 2.07768 -0.00000 0.00000 -0.00000 -0.00000 2.07768 A17 2.09833 -0.00000 0.00000 -0.00000 -0.00000 2.09833 A18 2.10711 0.00000 0.00000 0.00000 0.00000 2.10711 A19 2.08919 0.00000 0.00000 0.00000 0.00000 2.08919 A20 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A21 2.09275 -0.00000 0.00000 -0.00000 -0.00000 2.09275 A22 2.13792 0.00000 0.00000 0.00000 0.00000 2.13792 A23 2.06622 0.00000 0.00000 0.00000 0.00000 2.06623 A24 2.07904 -0.00000 0.00000 -0.00000 -0.00000 2.07904 A25 2.13480 0.00000 0.00000 -0.00000 -0.00000 2.13480 A26 2.07365 -0.00000 0.00000 -0.00000 -0.00000 2.07364 A27 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 A28 1.95377 0.00000 0.00000 0.00000 0.00000 1.95378 A29 1.93440 -0.00000 0.00000 -0.00001 -0.00001 1.93440 A30 1.88407 0.00000 0.00000 0.00000 0.00000 1.88407 A31 1.87830 0.00000 0.00000 0.00000 0.00000 1.87830 A32 1.91661 0.00000 0.00000 0.00000 0.00000 1.91661 A33 1.89613 0.00000 0.00000 0.00000 0.00000 1.89613 A34 1.96467 0.00000 0.00000 0.00000 0.00000 1.96467 A35 1.91215 -0.00000 0.00000 -0.00000 -0.00000 1.91215 A36 1.87314 -0.00000 0.00000 -0.00000 -0.00000 1.87314 A37 1.93517 0.00000 0.00000 0.00000 0.00000 1.93517 A38 1.89442 -0.00000 0.00000 -0.00000 -0.00000 1.89442 A39 1.88132 0.00000 0.00000 0.00000 0.00000 1.88132 A40 1.95596 -0.00000 0.00000 0.00000 0.00000 1.95596 A41 1.93952 0.00000 0.00000 0.00000 0.00000 1.93952 A42 1.93003 -0.00000 0.00000 -0.00000 -0.00000 1.93002 A43 1.88242 -0.00000 0.00000 0.00000 0.00000 1.88242 A44 1.87727 0.00000 0.00000 0.00000 0.00000 1.87727 A45 1.87543 0.00000 0.00000 -0.00000 -0.00000 1.87543 A46 1.93863 0.00000 0.00000 0.00000 0.00000 1.93864 A47 1.93796 -0.00000 0.00000 0.00000 0.00000 1.93796 A48 1.93849 0.00000 0.00000 -0.00000 -0.00000 1.93849 A49 1.88374 -0.00000 0.00000 -0.00000 -0.00000 1.88374 A50 1.88522 -0.00000 0.00000 -0.00000 -0.00000 1.88522 A51 1.87736 0.00000 0.00000 0.00000 0.00000 1.87736 D1 1.46883 0.00000 0.00000 0.00002 0.00002 1.46884 D2 -1.68795 0.00000 0.00000 0.00001 0.00001 -1.68794 D3 -2.70320 0.00000 0.00000 0.00002 0.00002 -2.70319 D4 0.42320 0.00000 0.00000 0.00001 0.00001 0.42322 D5 -0.66311 0.00000 0.00000 0.00002 0.00002 -0.66310 D6 2.46329 0.00000 0.00000 0.00002 0.00002 2.46331 D7 1.14271 -0.00000 0.00000 -0.00001 -0.00001 1.14270 D8 -2.97869 0.00000 0.00000 -0.00001 -0.00001 -2.97870 D9 -0.94059 -0.00000 0.00000 -0.00001 -0.00001 -0.94060 D10 -0.96734 -0.00000 0.00000 -0.00001 -0.00001 -0.96735 D11 1.19444 0.00000 0.00000 -0.00001 -0.00001 1.19444 D12 -3.05064 -0.00000 0.00000 -0.00001 -0.00001 -3.05065 D13 -2.99069 0.00000 0.00000 -0.00001 -0.00001 -2.99070 D14 -0.82890 0.00000 0.00000 -0.00001 -0.00001 -0.82891 D15 1.20920 0.00000 0.00000 -0.00001 -0.00001 1.20919 D16 -3.14064 -0.00000 0.00000 -0.00001 -0.00001 -3.14065 D17 0.01995 -0.00000 0.00000 -0.00003 -0.00003 0.01992 D18 0.01612 -0.00000 0.00000 -0.00001 -0.00001 0.01611 D19 -3.10648 -0.00000 0.00000 -0.00002 -0.00002 -3.10651 D20 3.12752 0.00000 0.00000 0.00001 0.00001 3.12753 D21 -0.01485 -0.00000 0.00000 0.00000 0.00000 -0.01485 D22 -0.02820 0.00000 0.00000 0.00001 0.00001 -0.02819 D23 3.11261 -0.00000 0.00000 0.00000 0.00000 3.11262 D24 0.00939 0.00000 0.00000 0.00001 0.00001 0.00939 D25 -3.13852 0.00000 0.00000 0.00001 0.00001 -3.13851 D26 3.13281 0.00000 0.00000 0.00002 0.00002 3.13283 D27 -0.01510 0.00000 0.00000 0.00003 0.00003 -0.01507 D28 -0.25410 0.00000 0.00000 0.00006 0.00006 -0.25405 D29 2.88439 0.00000 0.00000 0.00006 0.00006 2.88445 D30 2.90634 0.00000 0.00000 0.00004 0.00004 2.90638 D31 -0.23835 0.00000 0.00000 0.00005 0.00005 -0.23830 D32 -0.02371 -0.00000 0.00000 0.00000 0.00000 -0.02371 D33 3.12958 -0.00000 0.00000 0.00000 0.00000 3.12958 D34 3.12414 -0.00000 0.00000 -0.00000 -0.00000 3.12413 D35 -0.00576 -0.00000 0.00000 -0.00001 -0.00001 -0.00576 D36 0.01191 -0.00000 0.00000 -0.00001 -0.00001 0.01190 D37 -3.12381 -0.00000 0.00000 -0.00001 -0.00001 -3.12382 D38 -3.14144 -0.00000 0.00000 -0.00001 -0.00001 -3.14145 D39 0.00602 -0.00000 0.00000 -0.00001 -0.00001 0.00602 D40 0.01436 0.00000 0.00000 0.00000 0.00000 0.01436 D41 -3.12645 0.00000 0.00000 0.00001 0.00001 -3.12644 D42 -3.13308 0.00000 0.00000 0.00001 0.00001 -3.13307 D43 0.00930 0.00000 0.00000 0.00001 0.00001 0.00931 D44 -0.89194 0.00000 0.00000 -0.00001 -0.00001 -0.89195 D45 1.20528 -0.00000 0.00000 -0.00001 -0.00001 1.20527 D46 -3.00332 -0.00000 0.00000 -0.00001 -0.00001 -3.00333 D47 2.24666 0.00000 0.00000 0.00000 0.00000 2.24666 D48 -1.93931 0.00000 0.00000 0.00000 0.00000 -1.93930 D49 0.13528 -0.00000 0.00000 -0.00000 -0.00000 0.13528 D50 -1.02674 0.00000 0.00000 0.00002 0.00002 -1.02672 D51 1.08079 0.00000 0.00000 0.00002 0.00002 1.08081 D52 -3.12113 -0.00000 0.00000 0.00002 0.00002 -3.12111 D53 3.10746 0.00000 0.00000 0.00002 0.00002 3.10748 D54 -1.06819 0.00000 0.00000 0.00002 0.00002 -1.06817 D55 1.01308 0.00000 0.00000 0.00002 0.00002 1.01310 D56 1.04414 -0.00000 0.00000 0.00002 0.00002 1.04415 D57 -3.13151 -0.00000 0.00000 0.00002 0.00002 -3.13150 D58 -1.05025 -0.00000 0.00000 0.00001 0.00001 -1.05023 D59 1.03274 -0.00000 0.00000 -0.00001 -0.00001 1.03273 D60 3.12910 -0.00000 0.00000 -0.00001 -0.00001 3.12909 D61 -1.06586 -0.00000 0.00000 -0.00001 -0.00001 -1.06587 D62 -3.07146 -0.00000 0.00000 -0.00001 -0.00001 -3.07147 D63 -0.97510 -0.00000 0.00000 -0.00001 -0.00001 -0.97511 D64 1.11313 -0.00000 0.00000 -0.00001 -0.00001 1.11312 D65 -1.00021 0.00000 0.00000 -0.00001 -0.00001 -1.00021 D66 1.09616 0.00000 0.00000 -0.00001 -0.00001 1.09615 D67 -3.09880 0.00000 0.00000 -0.00001 -0.00001 -3.09881 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000146 0.001800 YES RMS Displacement 0.000030 0.001200 YES Predicted change in Energy=-9.726235D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5119 -DE/DX = 0.0 ! ! R2 R(1,18) 1.5496 -DE/DX = 0.0 ! ! R3 R(1,28) 1.0957 -DE/DX = 0.0 ! ! R4 R(1,29) 1.0891 -DE/DX = 0.0 ! ! R5 R(2,3) 1.418 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3983 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4037 -DE/DX = 0.0 ! ! R8 R(3,12) 1.4994 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3855 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0812 -DE/DX = 0.0 ! ! R11 R(5,6) 1.389 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0831 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3882 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0838 -DE/DX = 0.0 ! ! R15 R(7,8) 1.084 -DE/DX = 0.0 ! ! R16 R(12,13) 1.2173 -DE/DX = 0.0 ! ! R17 R(12,14) 1.5217 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0918 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0934 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0878 -DE/DX = 0.0 ! ! R21 R(18,19) 1.5321 -DE/DX = 0.0 ! ! R22 R(18,23) 1.5319 -DE/DX = 0.0 ! ! R23 R(18,27) 1.0926 -DE/DX = 0.0 ! ! R24 R(19,20) 1.092 -DE/DX = 0.0 ! ! R25 R(19,21) 1.0954 -DE/DX = 0.0 ! ! R26 R(19,22) 1.0931 -DE/DX = 0.0 ! ! R27 R(23,24) 1.0922 -DE/DX = 0.0 ! ! R28 R(23,25) 1.0931 -DE/DX = 0.0 ! ! R29 R(23,26) 1.0952 -DE/DX = 0.0 ! ! A1 A(2,1,18) 115.2316 -DE/DX = 0.0 ! ! A2 A(2,1,28) 107.9964 -DE/DX = 0.0 ! ! A3 A(2,1,29) 109.8537 -DE/DX = 0.0 ! ! A4 A(18,1,28) 108.1131 -DE/DX = 0.0 ! ! A5 A(18,1,29) 107.9387 -DE/DX = 0.0 ! ! A6 A(28,1,29) 107.4357 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.5292 -DE/DX = 0.0 ! ! A8 A(1,2,7) 117.81 -DE/DX = 0.0 ! ! A9 A(3,2,7) 117.6554 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.0897 -DE/DX = 0.0 ! ! A11 A(2,3,12) 122.609 -DE/DX = 0.0 ! ! A12 A(4,3,12) 118.2927 -DE/DX = 0.0 ! ! A13 A(3,4,5) 121.9918 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.4949 -DE/DX = 0.0 ! ! A15 A(5,4,11) 118.5123 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.0424 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.2257 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.7285 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.7017 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.3915 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.906 -DE/DX = 0.0 ! ! A22 A(2,7,6) 122.4939 -DE/DX = 0.0 ! ! A23 A(2,7,8) 118.3859 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.1202 -DE/DX = 0.0 ! ! A25 A(3,12,13) 122.3151 -DE/DX = 0.0 ! ! A26 A(3,12,14) 118.8111 -DE/DX = 0.0 ! ! A27 A(13,12,14) 118.8736 -DE/DX = 0.0 ! ! A28 A(12,14,15) 111.9429 -DE/DX = 0.0 ! ! A29 A(12,14,16) 110.8332 -DE/DX = 0.0 ! ! A30 A(12,14,17) 107.9492 -DE/DX = 0.0 ! ! A31 A(15,14,16) 107.6184 -DE/DX = 0.0 ! ! A32 A(15,14,17) 109.8135 -DE/DX = 0.0 ! ! A33 A(16,14,17) 108.6404 -DE/DX = 0.0 ! ! A34 A(1,18,19) 112.5673 -DE/DX = 0.0 ! ! A35 A(1,18,23) 109.5584 -DE/DX = 0.0 ! ! A36 A(1,18,27) 107.3231 -DE/DX = 0.0 ! ! A37 A(19,18,23) 110.8768 -DE/DX = 0.0 ! ! A38 A(19,18,27) 108.542 -DE/DX = 0.0 ! ! A39 A(23,18,27) 107.7916 -DE/DX = 0.0 ! ! A40 A(18,19,20) 112.0685 -DE/DX = 0.0 ! ! A41 A(18,19,21) 111.1265 -DE/DX = 0.0 ! ! A42 A(18,19,22) 110.5823 -DE/DX = 0.0 ! ! A43 A(20,19,21) 107.8548 -DE/DX = 0.0 ! ! A44 A(20,19,22) 107.5596 -DE/DX = 0.0 ! ! A45 A(21,19,22) 107.4544 -DE/DX = 0.0 ! ! A46 A(18,23,24) 111.0755 -DE/DX = 0.0 ! ! A47 A(18,23,25) 111.0369 -DE/DX = 0.0 ! ! A48 A(18,23,26) 111.0675 -DE/DX = 0.0 ! ! A49 A(24,23,25) 107.9302 -DE/DX = 0.0 ! ! A50 A(24,23,26) 108.0151 -DE/DX = 0.0 ! ! A51 A(25,23,26) 107.5646 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) 84.1576 -DE/DX = 0.0 ! ! D2 D(18,1,2,7) -96.7126 -DE/DX = 0.0 ! ! D3 D(28,1,2,3) -154.8821 -DE/DX = 0.0 ! ! D4 D(28,1,2,7) 24.2477 -DE/DX = 0.0 ! ! D5 D(29,1,2,3) -37.9936 -DE/DX = 0.0 ! ! D6 D(29,1,2,7) 141.1362 -DE/DX = 0.0 ! ! D7 D(2,1,18,19) 65.4722 -DE/DX = 0.0 ! ! D8 D(2,1,18,23) -170.6665 -DE/DX = 0.0 ! ! D9 D(2,1,18,27) -53.8918 -DE/DX = 0.0 ! ! D10 D(28,1,18,19) -55.4246 -DE/DX = 0.0 ! ! D11 D(28,1,18,23) 68.4366 -DE/DX = 0.0 ! ! D12 D(28,1,18,27) -174.7887 -DE/DX = 0.0 ! ! D13 D(29,1,18,19) -171.3539 -DE/DX = 0.0 ! ! D14 D(29,1,18,23) -47.4927 -DE/DX = 0.0 ! ! D15 D(29,1,18,27) 69.282 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -179.9455 -DE/DX = 0.0 ! ! D17 D(1,2,3,12) 1.1428 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) 0.9235 -DE/DX = 0.0 ! ! D19 D(7,2,3,12) -177.9882 -DE/DX = 0.0 ! ! D20 D(1,2,7,6) 179.1936 -DE/DX = 0.0 ! ! D21 D(1,2,7,8) -0.851 -DE/DX = 0.0 ! ! D22 D(3,2,7,6) -1.6157 -DE/DX = 0.0 ! ! D23 D(3,2,7,8) 178.3397 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) 0.5379 -DE/DX = 0.0 ! ! D25 D(2,3,4,11) -179.824 -DE/DX = 0.0 ! ! D26 D(12,3,4,5) 179.4967 -DE/DX = 0.0 ! ! D27 D(12,3,4,11) -0.8651 -DE/DX = 0.0 ! ! D28 D(2,3,12,13) -14.5591 -DE/DX = 0.0 ! ! D29 D(2,3,12,14) 165.2634 -DE/DX = 0.0 ! ! D30 D(4,3,12,13) 166.521 -DE/DX = 0.0 ! ! D31 D(4,3,12,14) -13.6566 -DE/DX = 0.0 ! ! D32 D(3,4,5,6) -1.3585 -DE/DX = 0.0 ! ! D33 D(3,4,5,10) 179.3117 -DE/DX = 0.0 ! ! D34 D(11,4,5,6) 178.9999 -DE/DX = 0.0 ! ! D35 D(11,4,5,10) -0.3299 -DE/DX = 0.0 ! ! D36 D(4,5,6,7) 0.6824 -DE/DX = 0.0 ! ! D37 D(4,5,6,9) -178.9812 -DE/DX = 0.0 ! ! D38 D(10,5,6,7) -179.9912 -DE/DX = 0.0 ! ! D39 D(10,5,6,9) 0.3452 -DE/DX = 0.0 ! ! D40 D(5,6,7,2) 0.8225 -DE/DX = 0.0 ! ! D41 D(5,6,7,8) -179.1326 -DE/DX = 0.0 ! ! D42 D(9,6,7,2) -179.5122 -DE/DX = 0.0 ! ! D43 D(9,6,7,8) 0.5327 -DE/DX = 0.0 ! ! D44 D(3,12,14,15) -51.1045 -DE/DX = 0.0 ! ! D45 D(3,12,14,16) 69.0574 -DE/DX = 0.0 ! ! D46 D(3,12,14,17) -172.0775 -DE/DX = 0.0 ! ! D47 D(13,12,14,15) 128.7241 -DE/DX = 0.0 ! ! D48 D(13,12,14,16) -111.114 -DE/DX = 0.0 ! ! D49 D(13,12,14,17) 7.7511 -DE/DX = 0.0 ! ! D50 D(1,18,19,20) -58.828 -DE/DX = 0.0 ! ! D51 D(1,18,19,21) 61.9249 -DE/DX = 0.0 ! ! D52 D(1,18,19,22) -178.8274 -DE/DX = 0.0 ! ! D53 D(23,18,19,20) 178.0445 -DE/DX = 0.0 ! ! D54 D(23,18,19,21) -61.2025 -DE/DX = 0.0 ! ! D55 D(23,18,19,22) 58.0452 -DE/DX = 0.0 ! ! D56 D(27,18,19,20) 59.8246 -DE/DX = 0.0 ! ! D57 D(27,18,19,21) -179.4224 -DE/DX = 0.0 ! ! D58 D(27,18,19,22) -60.1747 -DE/DX = 0.0 ! ! D59 D(1,18,23,24) 59.1715 -DE/DX = 0.0 ! ! D60 D(1,18,23,25) 179.2844 -DE/DX = 0.0 ! ! D61 D(1,18,23,26) -61.0692 -DE/DX = 0.0 ! ! D62 D(19,18,23,24) -175.9819 -DE/DX = 0.0 ! ! D63 D(19,18,23,25) -55.869 -DE/DX = 0.0 ! ! D64 D(19,18,23,26) 63.7774 -DE/DX = 0.0 ! ! D65 D(27,18,23,24) -57.3075 -DE/DX = 0.0 ! ! D66 D(27,18,23,25) 62.8053 -DE/DX = 0.0 ! ! D67 D(27,18,23,26) -177.5482 -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 0.107337D+01 0.272822D+01 0.910037D+01 x -0.360649D+00 -0.916679D+00 -0.305771D+01 y 0.186877D+00 0.474995D+00 0.158441D+01 z 0.993540D+00 0.252533D+01 0.842358D+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 0.146854D+03 0.217616D+02 0.242130D+02 aniso 0.704210D+02 0.104353D+02 0.116108D+02 xx 0.162829D+03 0.241288D+02 0.268469D+02 yx 0.421421D+01 0.624481D+00 0.694829D+00 yy 0.103148D+03 0.152849D+02 0.170068D+02 zx -0.471051D+01 -0.698026D+00 -0.776658D+00 zy 0.120765D+02 0.178956D+01 0.199115D+01 zz 0.174586D+03 0.258710D+02 0.287853D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.05196129 -0.11915579 -0.04373205 6 0.95631927 -0.60010728 2.62340044 6 3.52884471 -0.83248172 3.33621242 6 4.12632834 -1.28182527 5.88123587 6 2.27668030 -1.52625514 7.71800229 6 -0.24341924 -1.26716752 7.03104680 6 -0.86624289 -0.79731079 4.52636187 1 -2.83678050 -0.57160455 4.01463945 1 -1.72232287 -1.41949408 8.43976806 1 2.79809961 -1.89347354 9.66291980 1 6.08412838 -1.45573295 6.43938417 6 5.65635523 -0.57275174 1.48285003 8 5.32022344 -0.63616170 -0.79188697 6 8.32825421 -0.20969531 2.48211303 1 8.43446655 1.32197584 3.86033826 1 9.00780913 -1.92913806 3.40443748 1 9.55164720 0.20565179 0.88312823 6 -0.20336595 -2.50353834 -1.72425853 6 -2.26108743 -4.31023876 -0.78422519 1 -1.90797154 -4.95087442 1.14537510 1 -4.12244208 -3.40544275 -0.82193666 1 -2.36201907 -5.98552144 -1.98843423 6 -0.70015059 -1.70984868 -4.46352368 1 0.83204958 -0.52931662 -5.18370573 1 -0.86454764 -3.35983610 -5.69542690 1 -2.46273702 -0.63616983 -4.61902942 1 1.60993150 -3.48949617 -1.67207729 1 -1.80339772 0.79366439 0.06469963 1 1.32861632 1.18918175 -0.98944975 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.107337D+01 0.272822D+01 0.910037D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.107337D+01 0.272822D+01 0.910037D+01 Dipole polarizability, Alpha (dipole orientation). 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CHEMISTRY BEGAN BY SAYING IT WOULD CHANGE THE BASER METALS INTO GOLD. BY NOT DOING THAT IT HAS DONE MUCH GREATER THINGS. -- RALPH WALDO EMERSON Job cpu time: 0 days 2 hours 21 minutes 57.5 seconds. Elapsed time: 0 days 2 hours 22 minutes 13.5 seconds. File lengths (MBytes): RWF= 460 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 16 at Wed Aug 7 02:52:04 2024.