Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/146495/Gau-2730740.inp" -scrdir="/scratch/webmo-1704971/146495/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2730743. 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 4′-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 C 5 B9 4 A8 3 D7 0 C 10 B10 5 A9 4 D8 0 H 11 B11 10 A10 5 D9 0 H 11 B12 10 A11 5 D10 0 H 11 B13 10 A12 5 D11 0 O 10 B14 5 A13 4 D12 0 H 4 B15 3 A14 2 D13 0 H 3 B16 2 A15 7 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 1.51319 B2 1.34374 B3 1.34223 B4 1.34501 B5 1.34541 B6 1.34293 B7 1.104 B8 1.10319 B9 1.36202 B10 1.52239 B11 1.11453 B12 1.11425 B13 1.11396 B14 1.21317 B15 1.10331 B16 1.10374 B17 1.54361 B18 1.53929 B19 1.11375 B20 1.11384 B21 1.11398 B22 1.53834 B23 1.11363 B24 1.11424 B25 1.11424 B26 1.11766 B27 1.11377 B28 1.11624 A1 120.82412 A2 121.04121 A3 120.45112 A4 118.92761 A5 120.11402 A6 118.96439 A7 122.69263 A8 119.15843 A9 121.11859 A10 110.81316 A11 111.08842 A12 111.19382 A13 122.04896 A14 117.56246 A15 119.60994 A16 112.5936 A17 112.20125 A18 111.94006 A19 111.17472 A20 111.3395 A21 110.23172 A22 111.32822 A23 111.18757 A24 110.85726 A25 108.75439 A26 110.04988 A27 109.17235 D1 -177.01355 D2 -0.03574 D3 -1.04746 D4 0.94488 D5 178.97411 D6 -179.77839 D7 178.85297 D8 -179.22399 D9 177.93363 D10 -63.35768 D11 59.89691 D12 0.2378 D13 178.87548 D14 179.75194 D15 60.98367 D16 44.22976 D17 -68.41463 D18 52.2322 D19 172.57223 D20 166.80896 D21 54.95264 D22 174.84252 D23 -65.29359 D24 -75.20695 D25 -177.89403 D26 -61.90587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5132 estimate D2E/DX2 ! ! R2 R(1,18) 1.5436 estimate D2E/DX2 ! ! R3 R(1,28) 1.1138 estimate D2E/DX2 ! ! R4 R(1,29) 1.1162 estimate D2E/DX2 ! ! R5 R(2,3) 1.3437 estimate D2E/DX2 ! ! R6 R(2,7) 1.3443 estimate D2E/DX2 ! ! R7 R(3,4) 1.3422 estimate D2E/DX2 ! ! R8 R(3,17) 1.1037 estimate D2E/DX2 ! ! R9 R(4,5) 1.345 estimate D2E/DX2 ! ! R10 R(4,16) 1.1033 estimate D2E/DX2 ! ! R11 R(5,6) 1.3454 estimate D2E/DX2 ! ! R12 R(5,10) 1.362 estimate D2E/DX2 ! ! R13 R(6,7) 1.3429 estimate D2E/DX2 ! ! R14 R(6,9) 1.1032 estimate D2E/DX2 ! ! R15 R(7,8) 1.104 estimate D2E/DX2 ! ! R16 R(10,11) 1.5224 estimate D2E/DX2 ! ! R17 R(10,15) 1.2132 estimate D2E/DX2 ! ! R18 R(11,12) 1.1145 estimate D2E/DX2 ! ! R19 R(11,13) 1.1143 estimate D2E/DX2 ! ! R20 R(11,14) 1.114 estimate D2E/DX2 ! ! R21 R(18,19) 1.5393 estimate D2E/DX2 ! ! R22 R(18,23) 1.5383 estimate D2E/DX2 ! ! R23 R(18,27) 1.1177 estimate D2E/DX2 ! ! R24 R(19,20) 1.1137 estimate D2E/DX2 ! ! R25 R(19,21) 1.1138 estimate D2E/DX2 ! ! R26 R(19,22) 1.114 estimate D2E/DX2 ! ! R27 R(23,24) 1.1136 estimate D2E/DX2 ! ! R28 R(23,25) 1.1142 estimate D2E/DX2 ! ! R29 R(23,26) 1.1142 estimate D2E/DX2 ! ! A1 A(2,1,18) 112.5936 estimate D2E/DX2 ! ! A2 A(2,1,28) 110.0499 estimate D2E/DX2 ! ! A3 A(2,1,29) 109.1724 estimate D2E/DX2 ! ! A4 A(18,1,28) 108.4551 estimate D2E/DX2 ! ! A5 A(18,1,29) 110.3263 estimate D2E/DX2 ! ! A6 A(28,1,29) 106.0339 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.8241 estimate D2E/DX2 ! ! A8 A(1,2,7) 121.0267 estimate D2E/DX2 ! ! A9 A(3,2,7) 118.1246 estimate D2E/DX2 ! ! A10 A(2,3,4) 121.0412 estimate D2E/DX2 ! ! A11 A(2,3,17) 119.6099 estimate D2E/DX2 ! ! A12 A(4,3,17) 119.3332 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.4511 estimate D2E/DX2 ! ! A14 A(3,4,16) 117.5625 estimate D2E/DX2 ! ! A15 A(5,4,16) 121.9771 estimate D2E/DX2 ! ! A16 A(4,5,6) 118.9276 estimate D2E/DX2 ! ! A17 A(4,5,10) 119.1584 estimate D2E/DX2 ! ! A18 A(6,5,10) 121.9139 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.114 estimate D2E/DX2 ! ! A20 A(5,6,9) 122.6926 estimate D2E/DX2 ! ! A21 A(7,6,9) 117.1896 estimate D2E/DX2 ! ! A22 A(2,7,6) 121.3217 estimate D2E/DX2 ! ! A23 A(2,7,8) 119.7019 estimate D2E/DX2 ! ! A24 A(6,7,8) 118.9644 estimate D2E/DX2 ! ! A25 A(5,10,11) 121.1186 estimate D2E/DX2 ! ! A26 A(5,10,15) 122.049 estimate D2E/DX2 ! ! A27 A(11,10,15) 116.8304 estimate D2E/DX2 ! ! A28 A(10,11,12) 110.8132 estimate D2E/DX2 ! ! A29 A(10,11,13) 111.0884 estimate D2E/DX2 ! ! A30 A(10,11,14) 111.1938 estimate D2E/DX2 ! ! A31 A(12,11,13) 106.9233 estimate D2E/DX2 ! ! A32 A(12,11,14) 106.3312 estimate D2E/DX2 ! ! A33 A(13,11,14) 110.3009 estimate D2E/DX2 ! ! A34 A(1,18,19) 112.2013 estimate D2E/DX2 ! ! A35 A(1,18,23) 110.2317 estimate D2E/DX2 ! ! A36 A(1,18,27) 108.7544 estimate D2E/DX2 ! ! A37 A(19,18,23) 109.7011 estimate D2E/DX2 ! ! A38 A(19,18,27) 108.0219 estimate D2E/DX2 ! ! A39 A(23,18,27) 107.8012 estimate D2E/DX2 ! ! A40 A(18,19,20) 111.9401 estimate D2E/DX2 ! ! A41 A(18,19,21) 111.1747 estimate D2E/DX2 ! ! A42 A(18,19,22) 111.3395 estimate D2E/DX2 ! ! A43 A(20,19,21) 107.8148 estimate D2E/DX2 ! ! A44 A(20,19,22) 106.4439 estimate D2E/DX2 ! ! A45 A(21,19,22) 107.896 estimate D2E/DX2 ! ! A46 A(18,23,24) 111.3282 estimate D2E/DX2 ! ! A47 A(18,23,25) 111.1876 estimate D2E/DX2 ! ! A48 A(18,23,26) 110.8573 estimate D2E/DX2 ! ! A49 A(24,23,25) 107.5401 estimate D2E/DX2 ! ! A50 A(24,23,26) 107.9975 estimate D2E/DX2 ! ! A51 A(25,23,26) 107.7688 estimate D2E/DX2 ! ! D1 D(18,1,2,3) 60.9837 estimate D2E/DX2 ! ! D2 D(18,1,2,7) -117.1794 estimate D2E/DX2 ! ! D3 D(28,1,2,3) -177.894 estimate D2E/DX2 ! ! D4 D(28,1,2,7) 3.9429 estimate D2E/DX2 ! ! D5 D(29,1,2,3) -61.9059 estimate D2E/DX2 ! ! D6 D(29,1,2,7) 119.931 estimate D2E/DX2 ! ! D7 D(2,1,18,19) 44.2298 estimate D2E/DX2 ! ! D8 D(2,1,18,23) 166.809 estimate D2E/DX2 ! ! D9 D(2,1,18,27) -75.207 estimate D2E/DX2 ! ! D10 D(28,1,18,19) -77.7988 estimate D2E/DX2 ! ! D11 D(28,1,18,23) 44.7804 estimate D2E/DX2 ! ! D12 D(28,1,18,27) 162.7645 estimate D2E/DX2 ! ! D13 D(29,1,18,19) 166.4706 estimate D2E/DX2 ! ! D14 D(29,1,18,23) -70.9502 estimate D2E/DX2 ! ! D15 D(29,1,18,27) 47.0339 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -177.0135 estimate D2E/DX2 ! ! D17 D(1,2,3,17) 1.5368 estimate D2E/DX2 ! ! D18 D(7,2,3,4) 1.2016 estimate D2E/DX2 ! ! D19 D(7,2,3,17) 179.7519 estimate D2E/DX2 ! ! D20 D(1,2,7,6) 176.9055 estimate D2E/DX2 ! ! D21 D(1,2,7,8) -1.8184 estimate D2E/DX2 ! ! D22 D(3,2,7,6) -1.3059 estimate D2E/DX2 ! ! D23 D(3,2,7,8) 179.9702 estimate D2E/DX2 ! ! D24 D(2,3,4,5) -0.0357 estimate D2E/DX2 ! ! D25 D(2,3,4,16) 178.8755 estimate D2E/DX2 ! ! D26 D(17,3,4,5) -178.59 estimate D2E/DX2 ! ! D27 D(17,3,4,16) 0.3212 estimate D2E/DX2 ! ! D28 D(3,4,5,6) -1.0475 estimate D2E/DX2 ! ! D29 D(3,4,5,10) 178.853 estimate D2E/DX2 ! ! D30 D(16,4,5,6) -179.9096 estimate D2E/DX2 ! ! D31 D(16,4,5,10) -0.0092 estimate D2E/DX2 ! ! D32 D(4,5,6,7) 0.9449 estimate D2E/DX2 ! ! D33 D(4,5,6,9) -179.7784 estimate D2E/DX2 ! ! D34 D(10,5,6,7) -178.9527 estimate D2E/DX2 ! ! D35 D(10,5,6,9) 0.324 estimate D2E/DX2 ! ! D36 D(4,5,10,11) -179.224 estimate D2E/DX2 ! ! D37 D(4,5,10,15) 0.2378 estimate D2E/DX2 ! ! D38 D(6,5,10,11) 0.6733 estimate D2E/DX2 ! ! D39 D(6,5,10,15) -179.8649 estimate D2E/DX2 ! ! D40 D(5,6,7,2) 0.241 estimate D2E/DX2 ! ! D41 D(5,6,7,8) 178.9741 estimate D2E/DX2 ! ! D42 D(9,6,7,2) -179.0747 estimate D2E/DX2 ! ! D43 D(9,6,7,8) -0.3416 estimate D2E/DX2 ! ! D44 D(5,10,11,12) 177.9336 estimate D2E/DX2 ! ! D45 D(5,10,11,13) -63.3577 estimate D2E/DX2 ! ! D46 D(5,10,11,14) 59.8969 estimate D2E/DX2 ! ! D47 D(15,10,11,12) -1.5552 estimate D2E/DX2 ! ! D48 D(15,10,11,13) 117.1535 estimate D2E/DX2 ! ! D49 D(15,10,11,14) -119.5919 estimate D2E/DX2 ! ! D50 D(1,18,19,20) -68.4146 estimate D2E/DX2 ! ! D51 D(1,18,19,21) 52.2322 estimate D2E/DX2 ! ! D52 D(1,18,19,22) 172.5722 estimate D2E/DX2 ! ! D53 D(23,18,19,20) 168.7062 estimate D2E/DX2 ! ! D54 D(23,18,19,21) -70.6469 estimate D2E/DX2 ! ! D55 D(23,18,19,22) 49.6931 estimate D2E/DX2 ! ! D56 D(27,18,19,20) 51.4499 estimate D2E/DX2 ! ! D57 D(27,18,19,21) 172.0967 estimate D2E/DX2 ! ! D58 D(27,18,19,22) -67.5633 estimate D2E/DX2 ! ! D59 D(1,18,23,24) 54.9526 estimate D2E/DX2 ! ! D60 D(1,18,23,25) 174.8425 estimate D2E/DX2 ! ! D61 D(1,18,23,26) -65.2936 estimate D2E/DX2 ! ! D62 D(19,18,23,24) 178.9889 estimate D2E/DX2 ! ! D63 D(19,18,23,25) -61.1213 estimate D2E/DX2 ! ! D64 D(19,18,23,26) 58.7426 estimate D2E/DX2 ! ! D65 D(27,18,23,24) -63.6167 estimate D2E/DX2 ! ! D66 D(27,18,23,25) 56.2732 estimate D2E/DX2 ! ! D67 D(27,18,23,26) 176.137 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 1.513194 3 6 0 1.153927 0.000000 2.201731 4 6 0 1.159813 -0.059916 3.542614 5 6 0 0.003721 -0.120772 4.227314 6 6 0 -1.157134 -0.099072 3.547560 7 6 0 -1.151348 -0.036925 2.206080 8 1 0 -2.114612 -0.037374 1.666697 9 1 0 -2.140383 -0.142149 4.045958 10 6 0 0.040908 -0.204522 5.586252 11 6 0 -1.239878 -0.293329 6.404401 12 1 0 -1.009978 -0.392020 7.490485 13 1 0 -1.856109 0.627386 6.285665 14 1 0 -1.833467 -1.194151 6.126755 15 8 0 1.086170 -0.221847 6.201804 16 1 0 2.140110 -0.075602 4.048643 17 1 0 2.113770 0.025735 1.657414 18 6 0 0.691276 -1.246258 -0.593041 19 6 0 0.272729 -2.541149 0.126328 20 1 0 0.660385 -2.581517 1.169651 21 1 0 -0.836153 -2.636240 0.170892 22 1 0 0.672865 -3.441322 -0.393803 23 6 0 0.379578 -1.363387 -2.094916 24 1 0 0.655660 -0.432175 -2.639713 25 1 0 0.944641 -2.204074 -2.559114 26 1 0 -0.706150 -1.550574 -2.261336 27 1 0 1.797361 -1.130832 -0.481617 28 1 0 -1.045561 0.038448 -0.381842 29 1 0 0.496506 0.930102 -0.366585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513194 0.000000 3 C 2.485793 1.343738 0.000000 4 C 3.728119 2.338226 1.342234 0.000000 5 C 4.229040 2.716808 2.332497 1.345015 0.000000 6 C 3.732822 2.342525 2.676205 2.317283 1.345407 7 C 2.488725 1.344268 2.305574 2.669890 2.329506 8 H 2.692742 2.120505 3.312250 3.773782 3.324312 9 H 4.579435 3.319087 3.778076 3.339373 2.151867 10 C 5.590145 4.078395 3.568701 2.334377 1.362025 11 C 6.529908 5.054429 4.845491 3.742035 2.513170 12 H 7.568428 6.074681 5.727747 4.517076 3.427747 13 H 6.583946 5.158996 5.111991 4.134308 2.873243 14 H 6.505745 5.106128 5.075070 4.113879 2.852241 15 O 6.300107 4.817888 4.006793 2.665134 2.254002 16 H 4.580098 3.318778 2.095079 1.103311 2.144323 17 H 2.686207 2.118841 1.103740 2.114556 3.328386 18 C 1.543606 2.543079 3.094827 4.327884 4.997527 19 C 2.558863 2.907785 3.397241 4.314446 4.769557 20 H 2.910055 2.686701 2.823651 3.498407 3.979419 21 H 2.770941 3.074197 3.877432 4.689331 4.846392 22 H 3.528530 3.991501 4.337154 5.212139 5.729617 23 C 2.528157 3.875740 4.573796 5.838625 6.454141 24 H 2.754043 4.226500 4.886166 6.214009 6.904929 25 H 3.507043 4.725884 5.250465 6.471074 7.161081 26 H 2.831354 4.141256 5.077709 6.276122 6.682127 27 H 2.177439 2.913513 2.982138 4.212810 5.139202 28 H 1.113769 2.164680 3.393240 4.502744 4.729763 29 H 1.116240 2.155267 2.809545 4.086802 4.738257 6 7 8 9 10 6 C 0.000000 7 C 1.342932 0.000000 8 H 2.111449 1.103998 0.000000 9 H 1.103193 2.091510 2.381706 0.000000 10 C 2.367000 3.588193 4.476284 2.671035 0.000000 11 C 2.864633 4.207075 4.824574 2.529035 1.522388 12 H 3.956530 5.298209 5.938223 3.633871 2.183030 13 H 2.917795 4.192972 4.673713 2.385222 2.186304 14 H 2.882511 4.144412 4.616199 2.351727 2.187416 15 O 3.477427 4.583284 5.553938 3.881323 1.213168 16 H 3.335184 3.772297 4.876247 4.281011 2.605286 17 H 3.779821 3.311488 4.228863 4.881716 4.448094 18 C 4.677311 3.562700 3.800109 5.545960 6.300148 19 C 4.439941 3.553097 3.786954 5.190550 5.943428 20 H 3.888491 3.291126 3.797411 4.697655 5.053734 21 H 4.235815 3.316289 3.259754 4.789326 6.000717 22 H 5.482141 4.655863 4.858246 6.205674 6.829151 23 C 5.983102 4.754135 4.704150 6.749219 7.775475 24 H 6.455969 5.186830 5.135703 7.252598 8.252045 25 H 6.792640 5.638863 5.648991 7.576007 8.435753 26 H 6.004458 4.737841 4.438804 6.619867 7.997161 27 H 5.101749 4.137056 4.595045 6.081304 6.384530 28 H 3.933391 2.591180 2.311954 4.564720 6.071046 29 H 4.371986 3.204554 3.447924 5.251042 6.077106 11 12 13 14 15 11 C 0.000000 12 H 1.114528 0.000000 13 H 1.114251 1.790731 0.000000 14 H 1.113964 1.783622 1.828596 0.000000 15 O 2.335949 2.466474 3.063534 3.078196 0.000000 16 H 4.125690 4.676479 4.633382 4.621581 2.401724 17 H 5.820880 6.630010 6.127204 6.086362 4.665698 18 C 7.321314 8.304661 7.570754 7.178629 6.882970 19 C 6.837754 7.777847 7.246310 6.500430 6.553797 20 H 6.020749 6.894705 6.542431 5.719874 5.574217 21 H 6.671496 7.657883 7.005856 6.208587 6.774696 22 H 7.732013 8.619292 8.219817 7.338198 7.351045 23 C 8.718145 9.734183 8.899192 8.515990 8.404638 24 H 9.241663 10.266298 9.332418 9.144798 8.854490 25 H 9.421660 10.397044 9.700077 9.175083 8.983481 26 H 8.772715 9.825099 8.894782 8.471006 8.752294 27 H 7.572548 8.484186 7.888935 7.540391 6.782342 28 H 6.797127 7.884168 6.742365 6.670977 6.925058 29 H 7.096342 8.108702 7.062498 7.218358 6.694657 16 17 18 19 20 16 H 0.000000 17 H 2.393520 0.000000 18 C 5.001478 2.950594 0.000000 19 C 4.995056 3.510349 1.539291 0.000000 20 H 4.093628 3.024567 2.211551 1.113746 0.000000 21 H 5.518329 4.242394 2.201973 1.113843 1.800038 22 H 5.763349 4.278338 2.204164 1.113982 1.784322 23 C 6.519292 4.360856 1.538344 2.516438 3.495724 24 H 6.860382 4.560819 2.202922 3.499341 4.373894 25 H 7.044288 4.911011 2.201601 2.788671 3.758584 26 H 7.077610 5.078710 2.197410 2.764123 3.834309 27 H 4.664144 2.452187 1.117659 2.164046 2.474649 28 H 5.458087 3.760333 2.170640 2.941164 3.490215 29 H 4.817377 2.744085 2.196761 3.513207 3.836450 21 22 23 24 25 21 H 0.000000 22 H 1.801159 0.000000 23 C 2.869154 2.701410 0.000000 24 H 3.870777 3.754913 1.113634 0.000000 25 H 3.287998 2.508629 1.114240 1.797118 0.000000 26 H 2.666703 2.994042 1.114244 1.802363 1.800234 27 H 3.102808 2.571102 2.160306 2.539484 2.488970 28 H 2.739219 3.880970 2.632639 2.865942 3.705445 29 H 3.844952 4.375064 2.874176 2.654852 3.851112 26 27 28 29 26 H 0.000000 27 H 3.100185 0.000000 28 H 2.484489 3.075610 0.000000 29 H 3.345177 2.439857 1.781362 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 -2.296316 0.322811 -0.905749 2 6 0 -0.807747 0.188891 -0.669140 3 6 0 -0.221133 -1.019697 -0.640315 4 6 0 1.087786 -1.147512 -0.372014 5 6 0 1.842400 -0.061648 -0.126002 6 6 0 1.268477 1.154245 -0.174361 7 6 0 -0.041587 1.270626 -0.445751 8 1 0 -0.496536 2.276363 -0.463837 9 1 0 1.829104 2.085671 0.013193 10 6 0 3.162770 -0.223500 0.166468 11 6 0 4.053948 0.973035 0.469408 12 1 0 5.088338 0.642845 0.720769 13 1 0 4.134341 1.646986 -0.414268 14 1 0 3.681949 1.538497 1.354159 15 8 0 3.683330 -1.318506 0.208375 16 1 0 1.505978 -2.168123 -0.344409 17 1 0 -0.827893 -1.924734 -0.816363 18 6 0 -3.135398 -0.380661 0.182271 19 6 0 -2.604033 -0.099168 1.599251 20 1 0 -1.614687 -0.579268 1.775680 21 1 0 -2.488380 0.994517 1.775676 22 1 0 -3.292589 -0.500530 2.377553 23 6 0 -4.607250 0.055827 0.084139 24 1 0 -5.014439 -0.119398 -0.937465 25 1 0 -5.244139 -0.511248 0.801306 26 1 0 -4.715847 1.140099 0.316737 27 1 0 -3.094096 -1.484252 0.010391 28 1 0 -2.583534 1.398591 -0.931905 29 1 0 -2.545702 -0.087472 -1.913452 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3073503 0.3619855 0.3479110 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 769.9947088197 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= 1.36D-06 NBF= 447 NBsUse= 445 1.00D-06 EigRej= 7.02D-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) = -542.280262032 A.U. after 14 cycles NFock= 14 Conv=0.34D-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 -- -19.09750 -10.24383 -10.18915 -10.18464 -10.18434 Alpha occ. eigenvalues -- -10.18125 -10.17441 -10.17323 -10.17300 -10.17137 Alpha occ. eigenvalues -- -10.17134 -10.16809 -10.16661 -1.04199 -0.90523 Alpha occ. eigenvalues -- -0.83095 -0.79371 -0.77467 -0.73590 -0.70011 Alpha occ. eigenvalues -- -0.68615 -0.63486 -0.62598 -0.57351 -0.56748 Alpha occ. eigenvalues -- -0.50943 -0.49303 -0.47344 -0.45790 -0.45342 Alpha occ. eigenvalues -- -0.45066 -0.44398 -0.43555 -0.41736 -0.40876 Alpha occ. eigenvalues -- -0.39753 -0.39121 -0.38680 -0.38226 -0.36528 Alpha occ. eigenvalues -- -0.36040 -0.35245 -0.34234 -0.33505 -0.32992 Alpha occ. eigenvalues -- -0.27786 -0.26710 -0.24889 Alpha virt. eigenvalues -- -0.06616 -0.01875 -0.00622 0.00372 0.01127 Alpha virt. eigenvalues -- 0.01601 0.02275 0.03001 0.03865 0.04253 Alpha virt. eigenvalues -- 0.04550 0.04618 0.05366 0.05853 0.06376 Alpha virt. eigenvalues -- 0.06626 0.07002 0.07854 0.08393 0.08778 Alpha virt. eigenvalues -- 0.09130 0.09551 0.10011 0.10493 0.10804 Alpha virt. eigenvalues -- 0.11249 0.11946 0.12478 0.13061 0.13726 Alpha virt. eigenvalues -- 0.14159 0.14670 0.15453 0.15584 0.15950 Alpha virt. eigenvalues -- 0.16433 0.17039 0.17281 0.17919 0.18194 Alpha virt. eigenvalues -- 0.18801 0.18992 0.19210 0.19924 0.20274 Alpha virt. eigenvalues -- 0.20481 0.20933 0.21169 0.21818 0.21982 Alpha virt. eigenvalues -- 0.22491 0.22688 0.22963 0.23667 0.23756 Alpha virt. eigenvalues -- 0.24295 0.24639 0.25383 0.25584 0.25954 Alpha virt. eigenvalues -- 0.26909 0.27567 0.27916 0.28449 0.29001 Alpha virt. eigenvalues -- 0.29871 0.30459 0.31032 0.31476 0.32097 Alpha virt. eigenvalues -- 0.32806 0.33561 0.34725 0.35363 0.35550 Alpha virt. eigenvalues -- 0.37017 0.37133 0.38687 0.39138 0.40969 Alpha virt. eigenvalues -- 0.41938 0.42728 0.43579 0.44210 0.45661 Alpha virt. eigenvalues -- 0.47303 0.48327 0.48731 0.49224 0.49568 Alpha virt. eigenvalues -- 0.50310 0.51348 0.51720 0.52500 0.52853 Alpha virt. eigenvalues -- 0.53590 0.54216 0.55284 0.55912 0.56677 Alpha virt. eigenvalues -- 0.56909 0.57146 0.57886 0.59051 0.59813 Alpha virt. eigenvalues -- 0.60344 0.60488 0.61112 0.62261 0.62861 Alpha virt. eigenvalues -- 0.63356 0.64419 0.65103 0.65662 0.66897 Alpha virt. eigenvalues -- 0.67247 0.67913 0.68480 0.68536 0.69021 Alpha virt. eigenvalues -- 0.69850 0.70196 0.70918 0.71825 0.72413 Alpha virt. eigenvalues -- 0.72669 0.73427 0.74077 0.75066 0.75714 Alpha virt. eigenvalues -- 0.76853 0.77960 0.78106 0.79669 0.80182 Alpha virt. eigenvalues -- 0.80970 0.82226 0.82843 0.83501 0.84777 Alpha virt. eigenvalues -- 0.85417 0.86006 0.87074 0.87679 0.88953 Alpha virt. eigenvalues -- 0.89428 0.90159 0.91773 0.93739 0.94776 Alpha virt. eigenvalues -- 0.96083 0.96965 0.98358 0.99075 1.00942 Alpha virt. eigenvalues -- 1.02421 1.03850 1.06238 1.06792 1.08593 Alpha virt. eigenvalues -- 1.08702 1.10031 1.11684 1.12954 1.13234 Alpha virt. eigenvalues -- 1.15207 1.15511 1.17068 1.17875 1.18906 Alpha virt. eigenvalues -- 1.20507 1.20854 1.22029 1.22771 1.23837 Alpha virt. eigenvalues -- 1.24446 1.25282 1.26524 1.27615 1.28379 Alpha virt. eigenvalues -- 1.30573 1.31509 1.33331 1.33674 1.34870 Alpha virt. eigenvalues -- 1.35987 1.37072 1.37704 1.39468 1.39824 Alpha virt. eigenvalues -- 1.41220 1.42046 1.43189 1.43989 1.45061 Alpha virt. eigenvalues -- 1.45968 1.47098 1.49492 1.50301 1.51437 Alpha virt. eigenvalues -- 1.54127 1.56567 1.57644 1.63629 1.65610 Alpha virt. eigenvalues -- 1.67766 1.69188 1.71112 1.72635 1.74378 Alpha virt. eigenvalues -- 1.75299 1.76394 1.77926 1.78183 1.78888 Alpha virt. eigenvalues -- 1.79871 1.82310 1.82425 1.85942 1.87459 Alpha virt. eigenvalues -- 1.88525 1.89836 1.91347 1.92506 1.96934 Alpha virt. eigenvalues -- 1.97403 1.99162 2.00020 2.01838 2.03311 Alpha virt. eigenvalues -- 2.04051 2.09473 2.12245 2.15388 2.16853 Alpha virt. eigenvalues -- 2.20292 2.22145 2.23212 2.24004 2.25267 Alpha virt. eigenvalues -- 2.26559 2.28840 2.29408 2.30044 2.31524 Alpha virt. eigenvalues -- 2.33574 2.35194 2.36101 2.37117 2.37215 Alpha virt. eigenvalues -- 2.38545 2.39574 2.39869 2.41667 2.43765 Alpha virt. eigenvalues -- 2.47277 2.51684 2.53284 2.57349 2.60533 Alpha virt. eigenvalues -- 2.63438 2.66328 2.67297 2.68971 2.69863 Alpha virt. eigenvalues -- 2.70351 2.72197 2.75002 2.76300 2.76853 Alpha virt. eigenvalues -- 2.77812 2.77886 2.79892 2.82119 2.82944 Alpha virt. eigenvalues -- 2.85026 2.86445 2.88276 2.90875 2.92547 Alpha virt. eigenvalues -- 2.93833 2.94911 2.96692 2.99129 3.01460 Alpha virt. eigenvalues -- 3.03753 3.07045 3.08753 3.13143 3.13854 Alpha virt. eigenvalues -- 3.14633 3.14839 3.19652 3.20230 3.21484 Alpha virt. eigenvalues -- 3.22313 3.23553 3.23991 3.26762 3.27242 Alpha virt. eigenvalues -- 3.29061 3.30027 3.30803 3.31722 3.33719 Alpha virt. eigenvalues -- 3.35304 3.37220 3.37761 3.38622 3.41628 Alpha virt. eigenvalues -- 3.44406 3.45707 3.46887 3.48100 3.48456 Alpha virt. eigenvalues -- 3.49937 3.51375 3.52161 3.53195 3.54365 Alpha virt. eigenvalues -- 3.55061 3.57009 3.58489 3.58938 3.59790 Alpha virt. eigenvalues -- 3.61528 3.62974 3.63781 3.65354 3.66501 Alpha virt. eigenvalues -- 3.67249 3.69419 3.70607 3.71886 3.72058 Alpha virt. eigenvalues -- 3.73188 3.74503 3.75365 3.76520 3.77377 Alpha virt. eigenvalues -- 3.80047 3.82482 3.83057 3.86546 3.89399 Alpha virt. eigenvalues -- 3.90004 3.92324 3.92773 3.94735 3.95925 Alpha virt. eigenvalues -- 3.98982 4.04359 4.07320 4.08458 4.12451 Alpha virt. eigenvalues -- 4.14118 4.15965 4.17024 4.17982 4.18626 Alpha virt. eigenvalues -- 4.19650 4.21843 4.23579 4.25176 4.30652 Alpha virt. eigenvalues -- 4.33709 4.37047 4.44530 4.47674 4.49903 Alpha virt. eigenvalues -- 4.62484 4.75965 4.85244 4.93767 5.10281 Alpha virt. eigenvalues -- 5.12783 5.46535 5.51365 6.14066 6.83838 Alpha virt. eigenvalues -- 6.90830 7.07794 7.27295 7.31725 23.66631 Alpha virt. eigenvalues -- 23.83392 23.96843 23.97771 23.98925 23.99995 Alpha virt. eigenvalues -- 24.17405 24.20959 24.24715 24.27165 24.33975 Alpha virt. eigenvalues -- 24.35552 50.09145 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 8.295336 -1.657537 -0.190128 -0.228080 -0.397882 -0.180232 2 C -1.657537 6.822187 0.630826 -0.171620 -0.359252 0.044781 3 C -0.190128 0.630826 6.037321 0.610336 -0.112581 -0.698274 4 C -0.228080 -0.171620 0.610336 5.805184 0.717258 -0.336917 5 C -0.397882 -0.359252 -0.112581 0.717258 6.929419 -0.642342 6 C -0.180232 0.044781 -0.698274 -0.336917 -0.642342 6.802217 7 C 0.622753 -0.148491 -0.240747 -0.305848 -0.130079 0.418434 8 H -0.023211 -0.086531 0.011258 -0.005078 0.045789 0.003607 9 H 0.009866 0.039103 -0.006807 0.011063 -0.127560 0.426520 10 C -0.110605 0.005065 -0.343518 -0.265904 -0.908871 1.182978 11 C 0.009508 -0.005541 0.031616 -0.067120 0.031861 -0.145904 12 H -0.000069 -0.000821 0.000954 0.000951 -0.008377 -0.012549 13 H 0.000027 0.002225 -0.001281 -0.003693 0.020514 0.003099 14 H 0.000895 0.003272 0.000880 0.005719 0.004584 -0.000030 15 O 0.006429 0.033226 0.126513 0.081887 0.022718 -0.169790 16 H 0.002718 0.018851 -0.047753 0.401103 -0.040745 0.021623 17 H 0.010656 -0.043919 0.389438 -0.062305 0.012637 -0.001012 18 C -0.520710 0.247575 0.118361 -0.014564 0.032905 0.027924 19 C 0.043941 0.000981 0.004337 0.023235 0.001609 -0.007940 20 H -0.039978 -0.002114 0.024016 0.008451 0.002096 -0.003420 21 H -0.006369 0.016333 -0.006907 -0.001404 0.001632 0.002733 22 H 0.021475 -0.005930 0.006258 0.004141 0.000097 -0.002155 23 C 0.207501 -0.169292 -0.100583 -0.033704 -0.014535 0.008625 24 H -0.026854 0.014107 -0.001130 -0.000718 0.000040 0.000246 25 H 0.017547 0.007981 0.003506 0.000817 0.000319 -0.000075 26 H 0.008867 -0.024379 0.002102 0.000313 -0.000326 -0.001111 27 H -0.022836 -0.006089 0.003767 0.005318 0.001825 0.001617 28 H 0.521399 -0.108409 -0.007570 -0.002463 0.001620 0.010244 29 H 0.533175 -0.141350 -0.062549 -0.012539 -0.004870 -0.001523 7 8 9 10 11 12 1 C 0.622753 -0.023211 0.009866 -0.110605 0.009508 -0.000069 2 C -0.148491 -0.086531 0.039103 0.005065 -0.005541 -0.000821 3 C -0.240747 0.011258 -0.006807 -0.343518 0.031616 0.000954 4 C -0.305848 -0.005078 0.011063 -0.265904 -0.067120 0.000951 5 C -0.130079 0.045789 -0.127560 -0.908871 0.031861 -0.008377 6 C 0.418434 0.003607 0.426520 1.182978 -0.145904 -0.012549 7 C 5.854976 0.385978 0.008085 -0.163141 0.070332 -0.005447 8 H 0.385978 0.598010 -0.008583 -0.002148 0.001287 -0.000001 9 H 0.008085 -0.008583 0.582296 0.001540 -0.027435 0.000348 10 C -0.163141 -0.002148 0.001540 6.502360 -0.072362 -0.037592 11 C 0.070332 0.001287 -0.027435 -0.072362 5.504346 0.447790 12 H -0.005447 -0.000001 0.000348 -0.037592 0.447790 0.514444 13 H 0.018367 -0.000007 -0.001540 -0.087924 0.407937 -0.024539 14 H 0.013480 0.000015 -0.002077 -0.071010 0.401296 -0.025598 15 O 0.007352 0.000028 -0.000215 0.035532 -0.009206 -0.001874 16 H -0.000005 0.000096 -0.000409 -0.007394 -0.001554 -0.000015 17 H 0.034401 -0.000428 0.000133 -0.006355 0.000139 -0.000001 18 C -0.012390 0.001517 -0.000504 -0.003410 -0.000422 0.000003 19 C -0.048590 -0.002304 0.000465 0.001958 0.000269 -0.000004 20 H -0.004205 -0.000011 -0.000008 -0.000284 0.000142 0.000000 21 H -0.012347 -0.000117 -0.000010 0.000824 -0.000028 0.000000 22 H -0.001128 -0.000002 -0.000000 -0.000025 -0.000005 0.000000 23 C 0.076222 0.000403 0.000003 -0.001879 -0.000037 -0.000000 24 H 0.000468 0.000009 0.000000 -0.000001 -0.000000 -0.000000 25 H -0.001719 0.000005 0.000000 0.000019 0.000000 0.000000 26 H -0.003796 0.000016 -0.000000 0.000011 -0.000001 0.000000 27 H -0.019654 -0.000004 -0.000001 0.001274 -0.000032 -0.000000 28 H 0.000117 0.005721 -0.000086 0.001111 -0.000031 -0.000000 29 H 0.055421 0.000417 0.000025 -0.002029 -0.000020 0.000000 13 14 15 16 17 18 1 C 0.000027 0.000895 0.006429 0.002718 0.010656 -0.520710 2 C 0.002225 0.003272 0.033226 0.018851 -0.043919 0.247575 3 C -0.001281 0.000880 0.126513 -0.047753 0.389438 0.118361 4 C -0.003693 0.005719 0.081887 0.401103 -0.062305 -0.014564 5 C 0.020514 0.004584 0.022718 -0.040745 0.012637 0.032905 6 C 0.003099 -0.000030 -0.169790 0.021623 -0.001012 0.027924 7 C 0.018367 0.013480 0.007352 -0.000005 0.034401 -0.012390 8 H -0.000007 0.000015 0.000028 0.000096 -0.000428 0.001517 9 H -0.001540 -0.002077 -0.000215 -0.000409 0.000133 -0.000504 10 C -0.087924 -0.071010 0.035532 -0.007394 -0.006355 -0.003410 11 C 0.407937 0.401296 -0.009206 -0.001554 0.000139 -0.000422 12 H -0.024539 -0.025598 -0.001874 -0.000015 -0.000001 0.000003 13 H 0.555210 -0.030125 0.004219 0.000025 -0.000002 0.000021 14 H -0.030125 0.558142 0.004556 0.000020 -0.000001 -0.000071 15 O 0.004219 0.004556 8.350616 0.002229 0.000314 0.000134 16 H 0.000025 0.000020 0.002229 0.537674 -0.008869 -0.000228 17 H -0.000002 -0.000001 0.000314 -0.008869 0.596321 -0.001621 18 C 0.000021 -0.000071 0.000134 -0.000228 -0.001621 5.302703 19 C -0.000004 0.000019 -0.000090 -0.000198 -0.002509 0.116390 20 H -0.000000 0.000001 -0.000002 0.000038 -0.000767 -0.008540 21 H -0.000000 0.000000 -0.000000 0.000001 -0.000018 -0.045014 22 H -0.000000 0.000000 0.000000 -0.000002 0.000069 -0.045414 23 C -0.000002 0.000004 0.000031 -0.000116 0.003343 0.129094 24 H -0.000000 0.000000 -0.000000 0.000000 0.000040 -0.041231 25 H -0.000000 0.000000 0.000000 0.000000 0.000035 -0.043166 26 H -0.000000 -0.000000 0.000000 0.000000 0.000002 -0.026746 27 H 0.000000 0.000000 -0.000000 0.000013 0.000821 0.401980 28 H 0.000000 -0.000000 0.000000 0.000026 -0.000089 -0.079631 29 H -0.000000 -0.000000 -0.000001 -0.000019 0.002243 -0.052871 19 20 21 22 23 24 1 C 0.043941 -0.039978 -0.006369 0.021475 0.207501 -0.026854 2 C 0.000981 -0.002114 0.016333 -0.005930 -0.169292 0.014107 3 C 0.004337 0.024016 -0.006907 0.006258 -0.100583 -0.001130 4 C 0.023235 0.008451 -0.001404 0.004141 -0.033704 -0.000718 5 C 0.001609 0.002096 0.001632 0.000097 -0.014535 0.000040 6 C -0.007940 -0.003420 0.002733 -0.002155 0.008625 0.000246 7 C -0.048590 -0.004205 -0.012347 -0.001128 0.076222 0.000468 8 H -0.002304 -0.000011 -0.000117 -0.000002 0.000403 0.000009 9 H 0.000465 -0.000008 -0.000010 -0.000000 0.000003 0.000000 10 C 0.001958 -0.000284 0.000824 -0.000025 -0.001879 -0.000001 11 C 0.000269 0.000142 -0.000028 -0.000005 -0.000037 -0.000000 12 H -0.000004 0.000000 0.000000 0.000000 -0.000000 -0.000000 13 H -0.000004 -0.000000 -0.000000 -0.000000 -0.000002 -0.000000 14 H 0.000019 0.000001 0.000000 0.000000 0.000004 0.000000 15 O -0.000090 -0.000002 -0.000000 0.000000 0.000031 -0.000000 16 H -0.000198 0.000038 0.000001 -0.000002 -0.000116 0.000000 17 H -0.002509 -0.000767 -0.000018 0.000069 0.003343 0.000040 18 C 0.116390 -0.008540 -0.045014 -0.045414 0.129094 -0.041231 19 C 5.397291 0.402795 0.428518 0.403435 -0.182221 0.012394 20 H 0.402795 0.547210 -0.029795 -0.027427 0.001802 -0.000390 21 H 0.428518 -0.029795 0.552555 -0.030024 -0.006147 -0.000372 22 H 0.403435 -0.027427 -0.030024 0.574147 -0.012536 0.000321 23 C -0.182221 0.001802 -0.006147 -0.012536 5.481498 0.413270 24 H 0.012394 -0.000390 -0.000372 0.000321 0.413270 0.573325 25 H -0.013270 0.000073 -0.000158 0.003141 0.400712 -0.027122 26 H -0.007644 -0.000154 0.003421 -0.000560 0.417760 -0.031999 27 H -0.052323 -0.007221 0.007451 -0.003834 -0.015255 -0.006686 28 H -0.004612 -0.000139 0.001492 -0.000131 -0.001732 -0.000340 29 H 0.004745 -0.000057 -0.000187 -0.000187 0.018644 0.003270 25 26 27 28 29 1 C 0.017547 0.008867 -0.022836 0.521399 0.533175 2 C 0.007981 -0.024379 -0.006089 -0.108409 -0.141350 3 C 0.003506 0.002102 0.003767 -0.007570 -0.062549 4 C 0.000817 0.000313 0.005318 -0.002463 -0.012539 5 C 0.000319 -0.000326 0.001825 0.001620 -0.004870 6 C -0.000075 -0.001111 0.001617 0.010244 -0.001523 7 C -0.001719 -0.003796 -0.019654 0.000117 0.055421 8 H 0.000005 0.000016 -0.000004 0.005721 0.000417 9 H 0.000000 -0.000000 -0.000001 -0.000086 0.000025 10 C 0.000019 0.000011 0.001274 0.001111 -0.002029 11 C 0.000000 -0.000001 -0.000032 -0.000031 -0.000020 12 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 13 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 14 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 15 O 0.000000 0.000000 -0.000000 0.000000 -0.000001 16 H 0.000000 0.000000 0.000013 0.000026 -0.000019 17 H 0.000035 0.000002 0.000821 -0.000089 0.002243 18 C -0.043166 -0.026746 0.401980 -0.079631 -0.052871 19 C -0.013270 -0.007644 -0.052323 -0.004612 0.004745 20 H 0.000073 -0.000154 -0.007221 -0.000139 -0.000057 21 H -0.000158 0.003421 0.007451 0.001492 -0.000187 22 H 0.003141 -0.000560 -0.003834 -0.000131 -0.000187 23 C 0.400712 0.417760 -0.015255 -0.001732 0.018644 24 H -0.027122 -0.031999 -0.006686 -0.000340 0.003270 25 H 0.566503 -0.031239 -0.006582 0.000027 -0.000256 26 H -0.031239 0.561986 0.008131 0.004280 -0.000441 27 H -0.006582 0.008131 0.641627 0.008031 -0.012488 28 H 0.000027 0.004280 0.008031 0.579560 -0.038355 29 H -0.000256 -0.000441 -0.012488 -0.038355 0.579675 Mulliken charges: 1 1 C -0.907604 2 C 1.044764 3 C -0.181661 4 C -0.163819 5 C 0.920498 6 C -0.751372 7 C -0.468796 8 H 0.074271 9 H 0.095788 10 C 0.351781 11 C -0.576823 12 H 0.152398 13 H 0.137473 14 H 0.136029 15 O -0.494606 16 H 0.122890 17 H 0.077303 18 C 0.517926 19 C -0.520671 20 H 0.137892 21 H 0.123936 22 H 0.116275 23 C -0.620873 24 H 0.119354 25 H 0.122903 26 H 0.121508 27 H 0.071152 28 H 0.109959 29 H 0.132125 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.665520 2 C 1.044764 3 C -0.104358 4 C -0.040929 5 C 0.920498 6 C -0.655584 7 C -0.394525 10 C 0.351781 11 C -0.150923 15 O -0.494606 18 C 0.589078 19 C -0.142568 23 C -0.257107 Electronic spatial extent (au): = 3338.3630 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.9498 Y= 2.3445 Z= -0.2694 Tot= 3.7777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.7009 YY= -79.0870 ZZ= -81.2280 XY= 10.9086 XZ= 0.4536 YZ= 1.1471 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0290 YY= 3.5849 ZZ= 1.4440 XY= 10.9086 XZ= 0.4536 YZ= 1.1471 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -25.9821 YYY= 1.1780 ZZZ= 2.1903 XYY= -8.4385 XXY= 36.8590 XXZ= -1.2586 XZZ= 4.1336 YZZ= -2.7037 YYZ= -1.8453 XYZ= 2.9068 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3962.3344 YYYY= -473.9784 ZZZZ= -353.7986 XXXY= 160.8581 XXXZ= -6.1164 YYYX= 1.6361 YYYZ= 3.9187 ZZZX= 11.2523 ZZZY= -0.0314 XXYY= -756.8538 XXZZ= -674.3992 YYZZ= -143.5429 XXYZ= 6.1977 YYXZ= -3.4144 ZZXY= 2.8406 N-N= 7.699947088197D+02 E-N=-2.800401543667D+03 KE= 5.406287867229D+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 -0.004083869 0.008077820 -0.004863166 2 6 -0.006101136 0.005331016 -0.057459291 3 6 0.057017211 0.002726712 -0.022099054 4 6 0.066155924 0.000443836 0.006717471 5 6 -0.006528192 0.003055744 -0.026686866 6 6 -0.059668196 -0.001377825 0.013855842 7 6 -0.056998085 0.000057221 -0.027653763 8 1 0.010233886 0.000345244 0.004732894 9 1 0.014018366 0.000538978 -0.001898994 10 6 -0.010088619 -0.007310663 0.100013284 11 6 -0.015072201 -0.002067457 0.014063560 12 1 0.002366482 0.002320880 -0.016858502 13 1 0.003628884 -0.012948108 -0.001308168 14 1 0.003114364 0.013133579 0.000369030 15 8 0.021494151 0.000127810 0.010945119 16 1 -0.015630860 0.000254945 0.000470441 17 1 -0.009452354 0.000530885 0.005745383 18 6 0.008639922 -0.005572945 -0.005873521 19 6 0.000582199 -0.010284748 0.007375850 20 1 -0.006373844 0.000890510 -0.012448424 21 1 0.011875454 0.000494293 -0.000922325 22 1 -0.005032426 0.011192572 0.004323762 23 6 0.001572552 0.001103603 -0.010274582 24 1 -0.003696206 -0.010132852 0.005362759 25 1 -0.006955844 0.009777104 0.005477979 26 1 0.011894750 0.002297442 0.001683283 27 1 -0.012704584 -0.001196054 -0.000798601 28 1 0.010237278 -0.000348230 0.005763203 29 1 -0.004445008 -0.011461314 0.002245397 ------------------------------------------------------------------- Cartesian Forces: Max 0.100013284 RMS 0.019925563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.107543968 RMS 0.015346616 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 0.00246 0.00259 0.00470 0.00591 Eigenvalues --- 0.01371 0.01913 0.02591 0.02747 0.02817 Eigenvalues --- 0.02826 0.02831 0.02835 0.02835 0.02840 Eigenvalues --- 0.02845 0.03520 0.03989 0.04553 0.04874 Eigenvalues --- 0.05323 0.05339 0.05384 0.05410 0.05447 Eigenvalues --- 0.06929 0.07181 0.09354 0.12843 0.15995 Eigenvalues --- 0.15996 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16409 0.16856 0.21914 Eigenvalues --- 0.21999 0.22966 0.23997 0.24987 0.24999 Eigenvalues --- 0.25000 0.25000 0.28202 0.28582 0.28666 Eigenvalues --- 0.30138 0.31032 0.31802 0.31948 0.32125 Eigenvalues --- 0.32154 0.32155 0.32155 0.32182 0.32184 Eigenvalues --- 0.32196 0.32204 0.32207 0.32218 0.33244 Eigenvalues --- 0.33272 0.33319 0.33331 0.49810 0.50263 Eigenvalues --- 0.52540 0.56128 0.56183 0.56396 0.56639 Eigenvalues --- 0.98475 RFO step: Lambda=-6.13953562D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.889 Iteration 1 RMS(Cart)= 0.09676493 RMS(Int)= 0.00081822 Iteration 2 RMS(Cart)= 0.00132471 RMS(Int)= 0.00004828 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00004828 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85952 0.00295 0.00000 0.00705 0.00705 2.86657 R2 2.91699 0.00341 0.00000 0.00882 0.00882 2.92581 R3 2.10472 -0.01160 0.00000 -0.02689 -0.02689 2.07783 R4 2.10939 -0.01226 0.00000 -0.02862 -0.02862 2.08077 R5 2.53930 0.05900 0.00000 0.08361 0.08357 2.62286 R6 2.54030 0.05359 0.00000 0.07607 0.07603 2.61632 R7 2.53645 0.04805 0.00000 0.06797 0.06797 2.60442 R8 2.08577 -0.01104 0.00000 -0.02490 -0.02490 2.06086 R9 2.54171 0.06239 0.00000 0.08940 0.08944 2.63115 R10 2.08495 -0.01368 0.00000 -0.03081 -0.03081 2.05415 R11 2.54245 0.06080 0.00000 0.08724 0.08728 2.62973 R12 2.57385 0.10754 0.00000 0.16291 0.16291 2.73676 R13 2.53777 0.05170 0.00000 0.07330 0.07330 2.61107 R14 2.08473 -0.01337 0.00000 -0.03012 -0.03012 2.05462 R15 2.08625 -0.01124 0.00000 -0.02537 -0.02537 2.06088 R16 2.87690 0.00299 0.00000 0.00731 0.00731 2.88421 R17 2.29256 0.02407 0.00000 0.02045 0.02045 2.31301 R18 2.10615 -0.01615 0.00000 -0.03751 -0.03751 2.06865 R19 2.10563 -0.01257 0.00000 -0.02917 -0.02917 2.07646 R20 2.10509 -0.01237 0.00000 -0.02870 -0.02870 2.07639 R21 2.90884 -0.00299 0.00000 -0.00767 -0.00767 2.90117 R22 2.90705 -0.00300 0.00000 -0.00766 -0.00766 2.89939 R23 2.11207 -0.01278 0.00000 -0.02993 -0.02993 2.08214 R24 2.10467 -0.01391 0.00000 -0.03225 -0.03225 2.07243 R25 2.10486 -0.01190 0.00000 -0.02759 -0.02759 2.07726 R26 2.10512 -0.01287 0.00000 -0.02985 -0.02985 2.07527 R27 2.10446 -0.01201 0.00000 -0.02784 -0.02784 2.07663 R28 2.10561 -0.01319 0.00000 -0.03061 -0.03061 2.07500 R29 2.10562 -0.01223 0.00000 -0.02838 -0.02838 2.07723 A1 1.96513 0.01383 0.00000 0.04530 0.04534 2.01046 A2 1.92073 -0.00427 0.00000 -0.01037 -0.01057 1.91017 A3 1.90542 -0.00395 0.00000 -0.01257 -0.01238 1.89304 A4 1.89290 -0.00297 0.00000 -0.00555 -0.00571 1.88719 A5 1.92556 -0.00561 0.00000 -0.02146 -0.02138 1.90418 A6 1.85064 0.00224 0.00000 0.00199 0.00179 1.85243 A7 2.10878 0.00056 0.00000 0.00246 0.00249 2.11127 A8 2.11231 0.00108 0.00000 0.00396 0.00399 2.11630 A9 2.06166 -0.00161 0.00000 -0.00614 -0.00624 2.05542 A10 2.11257 0.00163 0.00000 0.00404 0.00398 2.11655 A11 2.08759 -0.00048 0.00000 -0.00064 -0.00062 2.08696 A12 2.08276 -0.00113 0.00000 -0.00323 -0.00321 2.07954 A13 2.10227 0.00366 0.00000 0.01164 0.01168 2.11395 A14 2.05185 0.00607 0.00000 0.02593 0.02590 2.07775 A15 2.12890 -0.00972 0.00000 -0.03746 -0.03749 2.09141 A16 2.07568 -0.00895 0.00000 -0.02496 -0.02487 2.05081 A17 2.07971 0.00438 0.00000 0.01221 0.01216 2.09187 A18 2.12780 0.00457 0.00000 0.01276 0.01271 2.14051 A19 2.09639 0.00543 0.00000 0.01718 0.01724 2.11362 A20 2.14139 -0.00755 0.00000 -0.02799 -0.02802 2.11337 A21 2.04534 0.00212 0.00000 0.01085 0.01082 2.05616 A22 2.11746 -0.00016 0.00000 -0.00168 -0.00172 2.11574 A23 2.08919 -0.00084 0.00000 -0.00284 -0.00283 2.08637 A24 2.07632 0.00101 0.00000 0.00462 0.00463 2.08096 A25 2.11392 -0.00530 0.00000 -0.01513 -0.01513 2.09878 A26 2.13016 0.00093 0.00000 0.00266 0.00266 2.13282 A27 2.03908 0.00438 0.00000 0.01250 0.01250 2.05157 A28 1.93405 -0.00814 0.00000 -0.03019 -0.03011 1.90394 A29 1.93886 0.00257 0.00000 0.00862 0.00867 1.94752 A30 1.94070 0.00244 0.00000 0.00896 0.00901 1.94971 A31 1.86616 0.00360 0.00000 0.01605 0.01611 1.88228 A32 1.85583 0.00442 0.00000 0.02097 0.02105 1.87689 A33 1.92511 -0.00490 0.00000 -0.02415 -0.02414 1.90097 A34 1.95828 0.00219 0.00000 0.01094 0.01095 1.96923 A35 1.92391 -0.00184 0.00000 -0.00674 -0.00680 1.91711 A36 1.89812 -0.00052 0.00000 -0.00476 -0.00481 1.89332 A37 1.91465 0.00054 0.00000 0.00392 0.00394 1.91858 A38 1.88534 -0.00034 0.00000 0.00074 0.00076 1.88610 A39 1.88149 -0.00010 0.00000 -0.00464 -0.00468 1.87681 A40 1.95372 0.00119 0.00000 0.00614 0.00615 1.95987 A41 1.94036 0.00022 0.00000 -0.00035 -0.00037 1.94000 A42 1.94324 -0.00222 0.00000 -0.00903 -0.00903 1.93421 A43 1.88172 -0.00067 0.00000 -0.00245 -0.00246 1.87927 A44 1.85780 0.00137 0.00000 0.00784 0.00786 1.86565 A45 1.88314 0.00016 0.00000 -0.00193 -0.00196 1.88118 A46 1.94304 0.00102 0.00000 0.00435 0.00434 1.94739 A47 1.94059 0.00003 0.00000 0.00040 0.00040 1.94099 A48 1.93482 -0.00013 0.00000 -0.00107 -0.00107 1.93376 A49 1.87693 -0.00020 0.00000 0.00024 0.00023 1.87716 A50 1.88491 -0.00067 0.00000 -0.00323 -0.00323 1.88168 A51 1.88092 -0.00011 0.00000 -0.00091 -0.00091 1.88001 D1 1.06437 0.00011 0.00000 0.00711 0.00714 1.07150 D2 -2.04517 -0.00080 0.00000 -0.00311 -0.00312 -2.04829 D3 -3.10484 0.00268 0.00000 0.02339 0.02338 -3.08146 D4 0.06882 0.00176 0.00000 0.01317 0.01312 0.08193 D5 -1.08046 0.00069 0.00000 0.01270 0.01274 -1.06772 D6 2.09319 -0.00022 0.00000 0.00248 0.00248 2.09567 D7 0.77195 0.00159 0.00000 0.02188 0.02198 0.79394 D8 2.91137 0.00250 0.00000 0.02970 0.02979 2.94115 D9 -1.31261 0.00099 0.00000 0.01731 0.01743 -1.29518 D10 -1.35785 0.00002 0.00000 0.00925 0.00925 -1.34860 D11 0.78157 0.00093 0.00000 0.01708 0.01706 0.79862 D12 2.84078 -0.00057 0.00000 0.00469 0.00469 2.84547 D13 2.90546 0.00211 0.00000 0.02182 0.02173 2.92719 D14 -1.23831 0.00302 0.00000 0.02965 0.02954 -1.20878 D15 0.82090 0.00151 0.00000 0.01726 0.01717 0.83807 D16 -3.08947 -0.00111 0.00000 -0.01152 -0.01150 -3.10097 D17 0.02682 -0.00031 0.00000 -0.00366 -0.00362 0.02320 D18 0.02097 -0.00018 0.00000 -0.00141 -0.00141 0.01956 D19 3.13726 0.00062 0.00000 0.00645 0.00647 -3.13945 D20 3.08758 0.00114 0.00000 0.01178 0.01177 3.09936 D21 -0.03174 0.00056 0.00000 0.00621 0.00621 -0.02552 D22 -0.02279 0.00021 0.00000 0.00168 0.00168 -0.02111 D23 3.14107 -0.00037 0.00000 -0.00389 -0.00388 3.13719 D24 -0.00062 -0.00004 0.00000 -0.00087 -0.00089 -0.00152 D25 3.12197 0.00050 0.00000 0.00501 0.00510 3.12707 D26 -3.11698 -0.00084 0.00000 -0.00875 -0.00878 -3.12576 D27 0.00561 -0.00031 0.00000 -0.00287 -0.00278 0.00283 D28 -0.01828 0.00036 0.00000 0.00326 0.00323 -0.01505 D29 3.12157 0.00045 0.00000 0.00428 0.00424 3.12581 D30 -3.14001 -0.00038 0.00000 -0.00362 -0.00353 3.13965 D31 -0.00016 -0.00028 0.00000 -0.00260 -0.00252 -0.00268 D32 0.01649 -0.00033 0.00000 -0.00302 -0.00299 0.01350 D33 -3.13772 0.00015 0.00000 0.00154 0.00150 -3.13622 D34 -3.12331 -0.00043 0.00000 -0.00408 -0.00403 -3.12734 D35 0.00566 0.00005 0.00000 0.00048 0.00047 0.00612 D36 -3.12805 -0.00022 0.00000 -0.00262 -0.00262 -3.13067 D37 0.00415 0.00015 0.00000 0.00173 0.00172 0.00587 D38 0.01175 -0.00014 0.00000 -0.00160 -0.00159 0.01016 D39 -3.13923 0.00023 0.00000 0.00275 0.00274 -3.13649 D40 0.00421 0.00001 0.00000 0.00048 0.00048 0.00469 D41 3.12369 0.00057 0.00000 0.00591 0.00594 3.12962 D42 -3.12544 -0.00037 0.00000 -0.00356 -0.00359 -3.12903 D43 -0.00596 0.00018 0.00000 0.00188 0.00186 -0.00410 D44 3.10553 0.00055 0.00000 0.00501 0.00501 3.11053 D45 -1.10580 0.00144 0.00000 0.01108 0.01106 -1.09474 D46 1.04540 -0.00129 0.00000 -0.00747 -0.00744 1.03796 D47 -0.02714 0.00021 0.00000 0.00092 0.00091 -0.02623 D48 2.04471 0.00109 0.00000 0.00699 0.00696 2.05168 D49 -2.08727 -0.00163 0.00000 -0.01156 -0.01154 -2.09881 D50 -1.19406 0.00023 0.00000 0.00564 0.00564 -1.18842 D51 0.91162 0.00034 0.00000 0.00648 0.00649 0.91811 D52 3.01195 -0.00081 0.00000 -0.00232 -0.00229 3.00966 D53 2.94448 0.00067 0.00000 0.00392 0.00389 2.94837 D54 -1.23302 0.00078 0.00000 0.00476 0.00474 -1.22828 D55 0.86731 -0.00036 0.00000 -0.00404 -0.00404 0.86327 D56 0.89797 0.00069 0.00000 0.00689 0.00689 0.90486 D57 3.00365 0.00080 0.00000 0.00774 0.00774 3.01139 D58 -1.17920 -0.00034 0.00000 -0.00106 -0.00104 -1.18024 D59 0.95910 -0.00144 0.00000 -0.00984 -0.00983 0.94928 D60 3.05158 -0.00099 0.00000 -0.00634 -0.00633 3.04525 D61 -1.13959 -0.00119 0.00000 -0.00793 -0.00792 -1.14751 D62 3.12394 0.00046 0.00000 0.00210 0.00209 3.12604 D63 -1.06677 0.00091 0.00000 0.00559 0.00559 -1.06118 D64 1.02525 0.00071 0.00000 0.00400 0.00400 1.02925 D65 -1.11032 0.00029 0.00000 0.00248 0.00247 -1.10785 D66 0.98215 0.00074 0.00000 0.00598 0.00597 0.98812 D67 3.07417 0.00054 0.00000 0.00439 0.00438 3.07855 Item Value Threshold Converged? Maximum Force 0.107544 0.000450 NO RMS Force 0.015347 0.000300 NO Maximum Displacement 0.340167 0.001800 NO RMS Displacement 0.096615 0.001200 NO Predicted change in Energy=-3.327047D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008282 -0.054888 -0.028584 2 6 0 0.000785 -0.037371 1.488221 3 6 0 1.187279 -0.014218 2.208033 4 6 0 1.188850 -0.046050 3.585865 5 6 0 -0.001679 -0.100844 4.305765 6 6 0 -1.190507 -0.103594 3.582430 7 6 0 -1.185616 -0.069689 2.201134 8 1 0 -2.135025 -0.084291 1.664707 9 1 0 -2.153677 -0.140061 4.085521 10 6 0 0.032490 -0.153068 5.752652 11 6 0 -1.266621 -0.227721 6.550275 12 1 0 -1.028672 -0.290983 7.616906 13 1 0 -1.887493 0.665679 6.396162 14 1 0 -1.853608 -1.118938 6.288562 15 8 0 1.082852 -0.144955 6.381007 16 1 0 2.139571 -0.040156 4.112820 17 1 0 2.138996 0.013483 1.676250 18 6 0 0.697629 -1.283906 -0.670041 19 6 0 0.285394 -2.608605 -0.012639 20 1 0 0.660347 -2.697886 1.014078 21 1 0 -0.808537 -2.710976 0.021486 22 1 0 0.684966 -3.463845 -0.573811 23 6 0 0.390507 -1.327993 -2.172633 24 1 0 0.661097 -0.385268 -2.668251 25 1 0 0.947011 -2.134375 -2.668365 26 1 0 -0.680371 -1.504290 -2.347083 27 1 0 1.787854 -1.171224 -0.557252 28 1 0 -1.025546 -0.009776 -0.400272 29 1 0 0.502092 0.862275 -0.385475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516924 0.000000 3 C 2.528664 1.387960 0.000000 4 C 3.802376 2.410744 1.378201 0.000000 5 C 4.334605 2.818261 2.412800 1.392343 0.000000 6 C 3.805114 2.410244 2.747876 2.380056 1.391595 7 C 2.529280 1.384499 2.373553 2.748841 2.414985 8 H 2.731642 2.143603 3.367167 3.839331 3.395090 9 H 4.648352 3.376125 3.834420 3.380973 2.163595 10 C 5.782121 4.266119 3.730568 2.458371 1.448232 11 C 6.703480 5.221776 4.992222 3.853579 2.579535 12 H 7.719102 6.219718 5.851747 4.607243 3.471962 13 H 6.737250 5.305446 5.239934 4.227081 2.917809 14 H 6.671219 5.258501 5.207505 4.208587 2.897867 15 O 6.499667 5.012165 4.176327 2.798899 2.341961 16 H 4.657665 3.385696 2.129730 1.087008 2.150781 17 H 2.729666 2.147065 1.090563 2.133764 3.392626 18 C 1.548274 2.587960 3.183579 4.459409 5.162104 19 C 2.568758 2.990790 3.532084 4.509119 5.001989 20 H 2.915093 2.781757 2.984168 3.731708 4.244774 21 H 2.779299 3.155072 4.004593 4.878134 5.081226 22 H 3.517977 4.057192 4.459921 5.407230 5.965863 23 C 2.522665 3.901210 4.642314 5.953237 6.605251 24 H 2.739190 4.222949 4.918606 6.285504 7.011211 25 H 3.489114 4.750786 5.322785 6.598104 7.326237 26 H 2.819653 4.162376 5.143686 6.389078 6.833057 27 H 2.166234 2.943331 3.057148 4.334772 5.291227 28 H 1.099540 2.149540 3.420507 4.560061 4.816989 29 H 1.101094 2.138085 2.822056 4.131372 4.815508 6 7 8 9 10 6 C 0.000000 7 C 1.381720 0.000000 8 H 2.137790 1.090571 0.000000 9 H 1.087256 2.119671 2.421528 0.000000 10 C 2.491593 3.755531 4.627543 2.749331 0.000000 11 C 2.971415 4.352765 4.964219 2.620985 1.526259 12 H 4.042067 5.422563 6.057674 3.709326 2.149542 13 H 2.999110 4.316440 4.796915 2.461531 2.184213 14 H 2.965430 4.272493 4.746548 2.429327 2.185742 15 O 3.605816 4.756359 5.709807 3.967921 1.223991 16 H 3.372649 3.835659 4.926193 4.294497 2.672374 17 H 3.838336 3.366819 4.275156 4.924957 4.591531 18 C 4.800178 3.642058 3.861873 5.661599 6.555318 19 C 4.623622 3.675698 3.878670 5.370073 6.271539 20 H 4.092974 3.424047 3.881791 4.888247 5.415200 21 H 4.429973 3.445207 3.370344 4.993534 6.332179 22 H 5.664188 4.766518 4.938087 6.388647 7.170154 23 C 6.092578 4.816361 4.759231 6.859194 8.019898 24 H 6.525242 5.217361 5.165599 7.320964 8.447525 25 H 6.911258 5.702898 5.698886 7.694577 8.699164 26 H 6.114025 4.795793 4.497429 6.738704 8.242553 27 H 5.210320 4.202808 4.637618 6.176917 6.628185 28 H 3.987220 2.607015 2.345343 4.627309 6.244874 29 H 4.420641 3.226060 3.471833 5.295997 6.239235 11 12 13 14 15 11 C 0.000000 12 H 1.094680 0.000000 13 H 1.098816 1.772849 0.000000 14 H 1.098779 1.769330 1.788179 0.000000 15 O 2.357016 2.450980 3.079011 3.095155 0.000000 16 H 4.192674 4.730676 4.682851 4.673660 2.504458 17 H 5.950843 6.739304 6.238232 6.204569 4.824446 18 C 7.556903 8.522882 7.772707 7.413378 7.152824 19 C 7.151867 8.081343 7.517653 6.819059 6.898131 20 H 6.361163 7.227953 6.838997 6.052538 5.958179 21 H 7.000106 7.974662 7.294000 6.550038 7.113742 22 H 8.064354 8.949383 8.500061 7.683430 7.716400 23 C 8.946831 9.946081 9.087808 8.756230 8.662775 24 H 9.419243 10.423467 9.474354 9.332015 9.062268 25 H 9.670513 10.634294 9.901533 9.439338 9.266465 26 H 9.007569 10.043630 9.089017 8.723493 9.007569 27 H 7.793392 8.690484 8.076655 7.754234 7.049092 28 H 6.958140 8.022109 6.884090 6.830550 7.102771 29 H 7.240239 8.228690 7.193008 7.349645 6.865644 16 17 18 19 20 16 H 0.000000 17 H 2.437160 0.000000 18 C 5.147997 3.043985 0.000000 19 C 5.201376 3.628159 1.535234 0.000000 20 H 4.342100 3.158544 2.199315 1.096680 0.000000 21 H 5.706456 4.341529 2.187070 1.099241 1.772859 22 H 5.983480 4.389623 2.182098 1.098184 1.763148 23 C 6.650163 4.435163 1.534291 2.513283 3.479159 24 H 6.948951 4.606287 2.191285 3.483771 4.348304 25 H 7.196695 4.990972 2.186043 2.777681 3.736322 26 H 7.199035 5.141953 2.181724 2.757144 3.810459 27 H 4.817945 2.552521 1.101820 2.149431 2.463950 28 H 5.512430 3.785078 2.159981 2.936450 3.473983 29 H 4.871383 2.765974 2.173777 3.497567 3.828647 21 22 23 24 25 21 H 0.000000 22 H 1.775315 0.000000 23 C 2.857360 2.684176 0.000000 24 H 3.847522 3.723559 1.098903 0.000000 25 H 3.263389 2.494657 1.098043 1.772322 0.000000 26 H 2.661322 2.974642 1.099224 1.776203 1.774430 27 H 3.073600 2.544160 2.141637 2.518655 2.468091 28 H 2.742527 3.858311 2.623770 2.851226 3.680917 29 H 3.827726 4.334078 2.829074 2.606283 3.793343 26 27 28 29 26 H 0.000000 27 H 3.067011 0.000000 28 H 2.478466 3.047757 0.000000 29 H 3.293441 2.412013 1.759083 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 -2.347363 0.294700 -0.881310 2 6 0 -0.853428 0.174347 -0.647357 3 6 0 -0.234850 -1.067448 -0.605657 4 6 0 1.113504 -1.186661 -0.346490 5 6 0 1.904552 -0.063727 -0.118717 6 6 0 1.286134 1.181350 -0.180992 7 6 0 -0.065778 1.294486 -0.443072 8 1 0 -0.521227 2.284926 -0.473764 9 1 0 1.849492 2.096801 -0.017585 10 6 0 3.314776 -0.221907 0.170462 11 6 0 4.187320 1.001945 0.435644 12 1 0 5.206142 0.672652 0.663440 13 1 0 4.234977 1.662129 -0.441443 14 1 0 3.825716 1.579919 1.297330 15 8 0 3.851578 -1.320873 0.218110 16 1 0 1.558075 -2.177886 -0.308846 17 1 0 -0.826984 -1.969349 -0.764648 18 6 0 -3.238669 -0.377168 0.191686 19 6 0 -2.783884 -0.065005 1.624400 20 1 0 -1.819361 -0.528198 1.864928 21 1 0 -2.682233 1.018239 1.781181 22 1 0 -3.510667 -0.443025 2.355764 23 6 0 -4.698562 0.054451 0.000722 24 1 0 -5.047726 -0.142665 -1.022419 25 1 0 -5.365055 -0.483819 0.687563 26 1 0 -4.816117 1.130005 0.194776 27 1 0 -3.193937 -1.468822 0.049215 28 1 0 -2.624283 1.357193 -0.939703 29 1 0 -2.581946 -0.137286 -1.866585 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2742151 0.3396570 0.3260324 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 753.7346124816 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= 1.62D-06 NBF= 447 NBsUse= 445 1.00D-06 EigRej= 9.81D-07 NBFU= 445 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146495/Gau-2730743.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999949 0.009815 0.001961 -0.000948 Ang= 1.15 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) = -542.311890146 A.U. after 12 cycles NFock= 12 Conv=0.72D-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 -0.001476930 0.002700567 0.001602009 2 6 -0.000833666 -0.000285294 -0.013455564 3 6 0.011597613 0.000373625 -0.002335923 4 6 0.013754321 -0.000110762 0.000738076 5 6 -0.002026201 0.001353427 -0.017047095 6 6 -0.011250685 -0.000212929 0.003739923 7 6 -0.011075791 -0.000933344 -0.004526352 8 1 0.003471535 0.000145490 0.001844949 9 1 0.003644184 0.000172714 0.000587700 10 6 0.001445044 -0.001656546 0.037071533 11 6 -0.003676539 -0.000795775 0.002683697 12 1 0.002049008 0.000786342 -0.004793215 13 1 0.000816238 -0.004047941 -0.001885089 14 1 0.000590806 0.004411368 -0.001703846 15 8 -0.000475735 0.000417114 -0.007422660 16 1 -0.004235650 0.000161216 0.001599081 17 1 -0.003203809 0.000331761 0.002002233 18 6 0.002470818 -0.002930946 -0.001772083 19 6 0.000363913 -0.003077264 0.002615199 20 1 -0.002148054 0.001417376 -0.002756636 21 1 0.003026893 0.000017386 -0.000658355 22 1 -0.001475824 0.003123079 0.000812856 23 6 0.001135192 0.002225077 -0.003519130 24 1 -0.001158587 -0.002729076 0.001402980 25 1 -0.001858459 0.002371323 0.001893471 26 1 0.003047654 0.000634339 0.000436072 27 1 -0.003643160 -0.000300506 0.000668137 28 1 0.002357067 -0.000031835 0.002685619 29 1 -0.001231196 -0.003529988 -0.000507588 ------------------------------------------------------------------- Cartesian Forces: Max 0.037071533 RMS 0.005732991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023977281 RMS 0.003191013 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= -3.16D-02 DEPred=-3.33D-02 R= 9.51D-01 TightC=F SS= 1.41D+00 RLast= 3.10D-01 DXNew= 5.0454D-01 9.3040D-01 Trust test= 9.51D-01 RLast= 3.10D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00246 0.00259 0.00470 0.00592 Eigenvalues --- 0.01366 0.01906 0.02591 0.02745 0.02817 Eigenvalues --- 0.02826 0.02831 0.02835 0.02835 0.02840 Eigenvalues --- 0.02844 0.03467 0.03753 0.04540 0.04920 Eigenvalues --- 0.05292 0.05315 0.05380 0.05436 0.05451 Eigenvalues --- 0.06895 0.07296 0.09734 0.13094 0.15865 Eigenvalues --- 0.15998 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16031 0.16431 0.16983 0.21997 Eigenvalues --- 0.22046 0.23018 0.24157 0.24651 0.24994 Eigenvalues --- 0.25000 0.25028 0.28211 0.28578 0.28669 Eigenvalues --- 0.30107 0.30967 0.31802 0.31949 0.32128 Eigenvalues --- 0.32148 0.32155 0.32160 0.32178 0.32184 Eigenvalues --- 0.32199 0.32203 0.32216 0.32238 0.33185 Eigenvalues --- 0.33261 0.33325 0.33380 0.50055 0.50176 Eigenvalues --- 0.51880 0.56128 0.56370 0.56421 0.59271 Eigenvalues --- 0.99542 RFO step: Lambda=-4.90628227D-03 EMin= 2.30486205D-03 Quartic linear search produced a step of 0.28881. Iteration 1 RMS(Cart)= 0.16895561 RMS(Int)= 0.00864518 Iteration 2 RMS(Cart)= 0.01378405 RMS(Int)= 0.00009295 Iteration 3 RMS(Cart)= 0.00007444 RMS(Int)= 0.00007994 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86657 -0.00290 0.00204 -0.01391 -0.01187 2.85470 R2 2.92581 -0.00034 0.00255 -0.00411 -0.00157 2.92425 R3 2.07783 -0.00313 -0.00777 -0.00434 -0.01210 2.06573 R4 2.08077 -0.00333 -0.00827 -0.00472 -0.01299 2.06778 R5 2.62286 0.01159 0.02414 0.00140 0.02555 2.64842 R6 2.61632 0.00998 0.02196 0.00008 0.02205 2.63837 R7 2.60442 0.00598 0.01963 -0.00696 0.01268 2.61710 R8 2.06086 -0.00376 -0.00719 -0.00695 -0.01414 2.04672 R9 2.63115 0.00855 0.02583 -0.00770 0.01812 2.64926 R10 2.05415 -0.00293 -0.00890 -0.00201 -0.01091 2.04324 R11 2.62973 0.00727 0.02521 -0.00995 0.01524 2.64498 R12 2.73676 0.02398 0.04705 0.00928 0.05633 2.79309 R13 2.61107 0.00758 0.02117 -0.00492 0.01625 2.62732 R14 2.05462 -0.00296 -0.00870 -0.00234 -0.01104 2.04358 R15 2.06088 -0.00393 -0.00733 -0.00747 -0.01479 2.04609 R16 2.88421 -0.00281 0.00211 -0.01392 -0.01181 2.87241 R17 2.31301 -0.00422 0.00591 -0.01166 -0.00575 2.30726 R18 2.06865 -0.00427 -0.01083 -0.00574 -0.01657 2.05207 R19 2.07646 -0.00349 -0.00842 -0.00511 -0.01353 2.06293 R20 2.07639 -0.00349 -0.00829 -0.00523 -0.01352 2.06287 R21 2.90117 -0.00121 -0.00221 -0.00309 -0.00530 2.89587 R22 2.89939 -0.00051 -0.00221 -0.00001 -0.00223 2.89716 R23 2.08214 -0.00357 -0.00864 -0.00535 -0.01399 2.06814 R24 2.07243 -0.00343 -0.00931 -0.00395 -0.01327 2.05916 R25 2.07726 -0.00303 -0.00797 -0.00377 -0.01174 2.06552 R26 2.07527 -0.00338 -0.00862 -0.00449 -0.01311 2.06216 R27 2.07663 -0.00326 -0.00804 -0.00457 -0.01261 2.06401 R28 2.07500 -0.00354 -0.00884 -0.00488 -0.01372 2.06128 R29 2.07723 -0.00314 -0.00820 -0.00397 -0.01217 2.06506 A1 2.01046 0.00226 0.01309 0.00032 0.01337 2.02383 A2 1.91017 -0.00113 -0.00305 0.00092 -0.00235 1.90782 A3 1.89304 -0.00018 -0.00357 0.00008 -0.00339 1.88965 A4 1.88719 0.00027 -0.00165 0.01134 0.00959 1.89678 A5 1.90418 -0.00178 -0.00618 -0.01282 -0.01892 1.88526 A6 1.85243 0.00044 0.00052 0.00007 0.00057 1.85301 A7 2.11127 -0.00013 0.00072 -0.00202 -0.00150 2.10977 A8 2.11630 0.00001 0.00115 -0.00178 -0.00082 2.11548 A9 2.05542 0.00013 -0.00180 0.00435 0.00246 2.05788 A10 2.11655 -0.00038 0.00115 -0.00223 -0.00108 2.11547 A11 2.08696 0.00038 -0.00018 0.00234 0.00205 2.08901 A12 2.07954 0.00001 -0.00093 0.00019 -0.00085 2.07870 A13 2.11395 -0.00088 0.00337 -0.00892 -0.00555 2.10840 A14 2.07775 0.00398 0.00748 0.02306 0.03047 2.10822 A15 2.09141 -0.00310 -0.01083 -0.01397 -0.02486 2.06655 A16 2.05081 0.00242 -0.00718 0.01827 0.01111 2.06192 A17 2.09187 -0.00221 0.00351 -0.01409 -0.01059 2.08127 A18 2.14051 -0.00021 0.00367 -0.00418 -0.00052 2.13999 A19 2.11362 -0.00084 0.00498 -0.01029 -0.00531 2.10831 A20 2.11337 -0.00185 -0.00809 -0.00695 -0.01507 2.09831 A21 2.05616 0.00269 0.00312 0.01730 0.02040 2.07656 A22 2.11574 -0.00045 -0.00050 -0.00095 -0.00144 2.11431 A23 2.08637 0.00012 -0.00082 0.00078 -0.00011 2.08626 A24 2.08096 0.00034 0.00134 0.00040 0.00167 2.08262 A25 2.09878 -0.00372 -0.00437 -0.01432 -0.01871 2.08007 A26 2.13282 -0.00524 0.00077 -0.02714 -0.02639 2.10642 A27 2.05157 0.00896 0.00361 0.04151 0.04509 2.09667 A28 1.90394 -0.00342 -0.00870 -0.01050 -0.01916 1.88478 A29 1.94752 -0.00011 0.00250 -0.00810 -0.00569 1.94183 A30 1.94971 -0.00014 0.00260 -0.00670 -0.00417 1.94553 A31 1.88228 0.00255 0.00465 0.02082 0.02549 1.90776 A32 1.87689 0.00304 0.00608 0.02666 0.03280 1.90968 A33 1.90097 -0.00168 -0.00697 -0.01976 -0.02692 1.87405 A34 1.96923 -0.00032 0.00316 -0.00270 0.00047 1.96970 A35 1.91711 -0.00091 -0.00196 -0.00355 -0.00561 1.91150 A36 1.89332 -0.00006 -0.00139 -0.01156 -0.01300 1.88032 A37 1.91858 0.00160 0.00114 0.01674 0.01788 1.93646 A38 1.88610 -0.00007 0.00022 0.00346 0.00367 1.88976 A39 1.87681 -0.00025 -0.00135 -0.00274 -0.00424 1.87257 A40 1.95987 -0.00045 0.00178 -0.00278 -0.00100 1.95887 A41 1.94000 0.00003 -0.00011 -0.00315 -0.00329 1.93671 A42 1.93421 -0.00092 -0.00261 -0.00360 -0.00623 1.92797 A43 1.87927 0.00007 -0.00071 -0.00057 -0.00129 1.87798 A44 1.86565 0.00131 0.00227 0.01451 0.01679 1.88244 A45 1.88118 0.00005 -0.00056 -0.00378 -0.00440 1.87679 A46 1.94739 0.00029 0.00125 0.00166 0.00291 1.95030 A47 1.94099 -0.00042 0.00011 -0.00300 -0.00289 1.93810 A48 1.93376 0.00005 -0.00031 -0.00032 -0.00063 1.93313 A49 1.87716 0.00024 0.00007 0.00366 0.00373 1.88089 A50 1.88168 -0.00025 -0.00093 -0.00179 -0.00273 1.87895 A51 1.88001 0.00010 -0.00026 -0.00013 -0.00039 1.87962 D1 1.07150 0.00009 0.00206 0.05737 0.05945 1.13095 D2 -2.04829 -0.00052 -0.00090 0.02641 0.02550 -2.02279 D3 -3.08146 0.00116 0.00675 0.07321 0.07996 -3.00150 D4 0.08193 0.00056 0.00379 0.04225 0.04601 0.12794 D5 -1.06772 0.00098 0.00368 0.07383 0.07754 -0.99018 D6 2.09567 0.00038 0.00072 0.04287 0.04359 2.13926 D7 0.79394 0.00062 0.00635 0.18411 0.19056 0.98450 D8 2.94115 0.00180 0.00860 0.20125 0.20990 -3.13213 D9 -1.29518 0.00095 0.00503 0.18927 0.19441 -1.10078 D10 -1.34860 0.00033 0.00267 0.17396 0.17660 -1.17200 D11 0.79862 0.00150 0.00493 0.19110 0.19593 0.99456 D12 2.84547 0.00066 0.00136 0.17912 0.18044 3.02591 D13 2.92719 0.00060 0.00628 0.17451 0.18078 3.10797 D14 -1.20878 0.00178 0.00853 0.19165 0.20012 -1.00866 D15 0.83807 0.00093 0.00496 0.17967 0.18462 1.02269 D16 -3.10097 -0.00087 -0.00332 -0.03636 -0.03967 -3.14064 D17 0.02320 -0.00030 -0.00105 -0.01622 -0.01719 0.00602 D18 0.01956 -0.00029 -0.00041 -0.00652 -0.00686 0.01271 D19 -3.13945 0.00028 0.00187 0.01362 0.01563 -3.12382 D20 3.09936 0.00093 0.00340 0.03843 0.04186 3.14122 D21 -0.02552 0.00047 0.00179 0.02239 0.02420 -0.00132 D22 -0.02111 0.00035 0.00048 0.00850 0.00894 -0.01218 D23 3.13719 -0.00011 -0.00112 -0.00754 -0.00872 3.12847 D24 -0.00152 -0.00003 -0.00026 -0.00234 -0.00259 -0.00411 D25 3.12707 0.00038 0.00147 0.01334 0.01510 -3.14102 D26 -3.12576 -0.00060 -0.00253 -0.02242 -0.02498 3.13245 D27 0.00283 -0.00019 -0.00080 -0.00674 -0.00729 -0.00446 D28 -0.01505 0.00027 0.00093 0.00893 0.00981 -0.00524 D29 3.12581 0.00031 0.00122 0.01098 0.01210 3.13791 D30 3.13965 -0.00019 -0.00102 -0.00715 -0.00787 3.13178 D31 -0.00268 -0.00015 -0.00073 -0.00509 -0.00558 -0.00826 D32 0.01350 -0.00022 -0.00086 -0.00694 -0.00774 0.00576 D33 -3.13622 0.00004 0.00043 0.00200 0.00234 -3.13389 D34 -3.12734 -0.00026 -0.00116 -0.00905 -0.01010 -3.13745 D35 0.00612 -0.00001 0.00013 -0.00011 -0.00003 0.00609 D36 -3.13067 -0.00014 -0.00076 -0.00767 -0.00823 -3.13890 D37 0.00587 0.00006 0.00050 0.00399 0.00437 0.01024 D38 0.01016 -0.00009 -0.00046 -0.00549 -0.00583 0.00432 D39 -3.13649 0.00010 0.00079 0.00617 0.00677 -3.12972 D40 0.00469 -0.00008 0.00014 -0.00172 -0.00162 0.00307 D41 3.12962 0.00037 0.00171 0.01427 0.01599 -3.13758 D42 -3.12903 -0.00030 -0.00104 -0.01028 -0.01141 -3.14044 D43 -0.00410 0.00015 0.00054 0.00571 0.00619 0.00209 D44 3.11053 0.00031 0.00145 0.01332 0.01486 3.12539 D45 -1.09474 0.00119 0.00319 0.02736 0.03057 -1.06416 D46 1.03796 -0.00116 -0.00215 -0.00884 -0.01079 1.02717 D47 -0.02623 0.00016 0.00026 0.00238 0.00253 -0.02371 D48 2.05168 0.00104 0.00201 0.01642 0.01825 2.06992 D49 -2.09881 -0.00132 -0.00333 -0.01978 -0.02312 -2.12193 D50 -1.18842 0.00064 0.00163 0.06447 0.06612 -1.12229 D51 0.91811 0.00043 0.00187 0.05958 0.06147 0.97958 D52 3.00966 -0.00010 -0.00066 0.05035 0.04974 3.05940 D53 2.94837 0.00086 0.00112 0.05862 0.05974 3.00811 D54 -1.22828 0.00066 0.00137 0.05374 0.05509 -1.17320 D55 0.86327 0.00013 -0.00117 0.04451 0.04335 0.90662 D56 0.90486 0.00032 0.00199 0.05069 0.05265 0.95751 D57 3.01139 0.00011 0.00223 0.04580 0.04800 3.05939 D58 -1.18024 -0.00042 -0.00030 0.03657 0.03626 -1.14398 D59 0.94928 -0.00035 -0.00284 -0.00796 -0.01079 0.93849 D60 3.04525 -0.00014 -0.00183 -0.00423 -0.00605 3.03920 D61 -1.14751 -0.00027 -0.00229 -0.00658 -0.00886 -1.15636 D62 3.12604 -0.00028 0.00060 -0.00228 -0.00168 3.12436 D63 -1.06118 -0.00007 0.00161 0.00144 0.00306 -1.05812 D64 1.02925 -0.00020 0.00115 -0.00090 0.00025 1.02950 D65 -1.10785 0.00036 0.00071 0.00938 0.01008 -1.09777 D66 0.98812 0.00057 0.00172 0.01311 0.01482 1.00294 D67 3.07855 0.00045 0.00127 0.01077 0.01202 3.09057 Item Value Threshold Converged? Maximum Force 0.023977 0.000450 NO RMS Force 0.003191 0.000300 NO Maximum Displacement 0.726705 0.001800 NO RMS Displacement 0.171591 0.001200 NO Predicted change in Energy=-3.635234D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044025 -0.147380 0.001994 2 6 0 -0.028136 -0.121410 1.512330 3 6 0 1.176626 0.006057 2.216925 4 6 0 1.199158 0.029502 3.601452 5 6 0 0.011966 -0.069122 4.340542 6 6 0 -1.194108 -0.185207 3.639856 7 6 0 -1.210392 -0.208798 2.249835 8 1 0 -2.157301 -0.295617 1.731994 9 1 0 -2.130530 -0.256280 4.176064 10 6 0 0.076354 -0.045150 5.816985 11 6 0 -1.211464 -0.155743 6.616816 12 1 0 -0.953962 -0.135665 7.671563 13 1 0 -1.887746 0.671882 6.394571 14 1 0 -1.743930 -1.081511 6.390817 15 8 0 1.147135 0.069849 6.392242 16 1 0 2.132476 0.128648 4.138251 17 1 0 2.109414 0.092815 1.673383 18 6 0 0.659231 -1.355278 -0.662086 19 6 0 0.100388 -2.702167 -0.191000 20 1 0 0.275791 -2.872693 0.870845 21 1 0 -0.977788 -2.759324 -0.361238 22 1 0 0.564173 -3.521608 -0.742578 23 6 0 0.567231 -1.226758 -2.187030 24 1 0 0.946473 -0.263593 -2.535528 25 1 0 1.143261 -2.009963 -2.681585 26 1 0 -0.469359 -1.315440 -2.521385 27 1 0 1.719745 -1.311541 -0.395365 28 1 0 -1.078409 -0.107979 -0.349349 29 1 0 0.436376 0.765938 -0.361851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510643 0.000000 3 C 2.533663 1.401482 0.000000 4 C 3.812203 2.427644 1.384910 0.000000 5 C 4.339615 2.828979 2.423187 1.401929 0.000000 6 C 3.815516 2.426917 2.771587 2.403185 1.399662 7 C 2.533175 1.396166 2.396894 2.773011 2.425846 8 H 2.735107 2.147544 3.382489 3.855696 3.400227 9 H 4.667786 3.396134 3.852833 3.390969 2.156935 10 C 5.817136 4.306598 3.764792 2.484924 1.478041 11 C 6.717057 5.239964 5.008812 3.864949 2.585674 12 H 7.723368 6.228443 5.857693 4.607495 3.468882 13 H 6.703398 5.284291 5.223641 4.212261 2.894309 14 H 6.676777 5.259789 5.209014 4.204363 2.883007 15 O 6.503947 5.023084 4.175909 2.791566 2.348913 16 H 4.682091 3.409726 2.149459 1.081234 2.139298 17 H 2.736518 2.154286 1.083078 2.133079 3.396947 18 C 1.547446 2.592873 3.226396 4.515185 5.205712 19 C 2.566134 3.094860 3.780326 4.801250 5.241719 20 H 2.878284 2.841379 3.303125 4.090423 4.468603 21 H 2.797517 3.372045 4.351523 5.312208 5.506681 22 H 3.508520 4.122716 4.645232 5.646609 6.169498 23 C 2.516051 3.906600 4.613676 5.956848 6.652641 24 H 2.726465 4.165962 4.765657 6.149169 6.942007 25 H 3.475696 4.746339 5.297249 6.605990 7.372718 26 H 2.812955 4.229805 5.187215 6.487061 6.990782 27 H 2.150361 2.847947 2.975752 4.247818 5.185454 28 H 1.093135 2.137546 3.418178 4.562350 4.815133 29 H 1.094220 2.125022 2.788454 4.102676 4.794784 6 7 8 9 10 6 C 0.000000 7 C 1.390316 0.000000 8 H 2.140063 1.082743 0.000000 9 H 1.081413 2.135244 2.444533 0.000000 10 C 2.524595 3.795663 4.662521 2.758176 0.000000 11 C 2.977157 4.367304 4.977516 2.609992 1.520012 12 H 4.039157 5.428282 6.062351 3.690173 2.123488 13 H 2.967186 4.291065 4.769522 2.417065 2.169200 14 H 2.945073 4.265446 4.742694 2.394911 2.171811 15 O 3.622444 4.774423 5.724576 3.969998 1.220949 16 H 3.378323 3.854187 4.936827 4.280516 2.660073 17 H 3.854552 3.382954 4.284760 4.935828 4.617554 18 C 4.828109 3.645435 3.845433 5.691947 6.635853 19 C 4.763010 3.727293 3.819234 5.480019 6.569338 20 H 4.129238 3.347640 3.647305 4.853912 5.700796 21 H 4.762522 3.657456 3.441325 5.308592 6.829963 22 H 5.781769 4.803991 4.892540 6.489748 7.439866 23 C 6.175738 4.886917 4.863007 6.979162 8.105641 24 H 6.536329 5.249264 5.276948 7.383324 8.400554 25 H 6.982381 5.753502 5.771687 7.798748 8.787746 26 H 6.305837 4.953618 4.688328 6.981198 8.452210 27 H 5.103154 4.098638 4.537537 6.069280 6.549640 28 H 3.991629 2.604484 2.351851 4.648474 6.273842 29 H 4.424570 3.237725 3.498321 5.312872 6.242235 11 12 13 14 15 11 C 0.000000 12 H 1.085911 0.000000 13 H 1.091656 1.776174 0.000000 14 H 1.091624 1.777353 1.759286 0.000000 15 O 2.379982 2.468502 3.094018 3.111894 0.000000 16 H 4.172062 4.698963 4.642011 4.643819 2.460656 17 H 5.960499 6.739038 6.213069 6.203345 4.816030 18 C 7.610572 8.575521 7.771286 7.456110 7.213362 19 C 7.385905 8.337775 7.662025 7.024838 7.219337 20 H 6.527628 7.433262 6.910604 6.144729 6.316931 21 H 7.451609 8.450447 7.631654 6.999448 7.624238 22 H 8.285084 9.196038 8.633433 7.884589 8.008999 23 C 9.045360 10.034758 9.125547 8.884932 8.696056 24 H 9.403921 10.383291 9.415656 9.358787 8.936248 25 H 9.769500 10.728421 9.937601 9.565897 9.309134 26 H 9.241339 10.272434 9.244217 9.005921 9.164324 27 H 7.687558 8.579436 7.940478 7.622482 6.950377 28 H 6.967599 8.021925 6.836934 6.842552 7.101670 29 H 7.229569 8.202541 7.145602 7.332485 6.826968 16 17 18 19 20 16 H 0.000000 17 H 2.465237 0.000000 18 C 5.236003 3.107156 0.000000 19 C 5.557456 3.914592 1.532429 0.000000 20 H 4.809498 3.577776 2.190765 1.089660 0.000000 21 H 6.185429 4.669603 2.177541 1.093029 1.761346 22 H 6.293365 4.613967 2.169908 1.091246 1.762779 23 C 6.655546 4.361466 1.533113 2.525651 3.484916 24 H 6.789682 4.381140 2.187251 3.487021 4.342879 25 H 7.215426 4.931620 2.177447 2.787426 3.757202 26 H 7.294224 5.121458 2.175384 2.770978 3.806246 27 H 4.774743 2.530568 1.094415 2.144277 2.474973 28 H 5.523072 3.780737 2.161701 2.853848 3.311551 29 H 4.851167 2.719251 2.153918 3.488529 3.845122 21 22 23 24 25 21 H 0.000000 22 H 1.761858 0.000000 23 C 2.840662 2.711603 0.000000 24 H 3.828707 3.738381 1.092228 0.000000 25 H 3.231780 2.525898 1.090783 1.763482 0.000000 26 H 2.647553 3.016542 1.092784 1.763850 1.763115 27 H 3.061687 2.517995 2.132027 2.505283 2.459050 28 H 2.653280 3.808618 2.708665 2.983914 3.740681 29 H 3.798333 4.306314 2.705409 2.458659 3.685984 26 27 28 29 26 H 0.000000 27 H 3.051583 0.000000 28 H 2.558642 3.046366 0.000000 29 H 3.133062 2.442147 1.748846 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 -2.325877 0.156300 -0.871508 2 6 0 -0.842435 0.076698 -0.597449 3 6 0 -0.213557 -1.159387 -0.395564 4 6 0 1.145684 -1.240148 -0.142748 5 6 0 1.935367 -0.083166 -0.086191 6 6 0 1.312544 1.152170 -0.298531 7 6 0 -0.052549 1.227016 -0.551316 8 1 0 -0.509103 2.194907 -0.715869 9 1 0 1.890866 2.065495 -0.269612 10 6 0 3.381793 -0.208887 0.190665 11 6 0 4.235867 1.046835 0.255137 12 1 0 5.254746 0.748125 0.482865 13 1 0 4.221177 1.584712 -0.694697 14 1 0 3.878607 1.733984 1.024445 15 8 0 3.891109 -1.305777 0.358428 16 1 0 1.624085 -2.197441 0.011487 17 1 0 -0.795866 -2.071444 -0.441673 18 6 0 -3.252733 -0.310083 0.276541 19 6 0 -3.004127 0.445384 1.586428 20 1 0 -2.008213 0.258906 1.987352 21 1 0 -3.105273 1.523975 1.441090 22 1 0 -3.730981 0.146090 2.343347 23 6 0 -4.716133 -0.180532 -0.161765 24 1 0 -4.903854 -0.700220 -1.103915 25 1 0 -5.388276 -0.598690 0.588685 26 1 0 -4.986922 0.868791 -0.302374 27 1 0 -3.058326 -1.372854 0.451087 28 1 0 -2.589453 1.182875 -1.139118 29 1 0 -2.545143 -0.454192 -1.752723 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2863127 0.3317173 0.3170985 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 749.3303381785 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= 1.02D-06 NBF= 447 NBsUse= 446 1.00D-06 EigRej= 8.65D-07 NBFU= 446 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146495/Gau-2730743.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.995797 0.091454 0.004660 -0.001505 Ang= 10.51 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) = -542.315751838 A.U. after 12 cycles NFock= 12 Conv=0.94D-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 0.000639582 -0.000274693 0.001137183 2 6 -0.000152260 -0.000425102 0.000036847 3 6 -0.001075228 -0.000116036 0.001790332 4 6 -0.001116861 -0.000014150 -0.000948171 5 6 -0.001891193 -0.000726944 -0.010268050 6 6 0.001959067 0.000267695 0.000072318 7 6 0.001726215 -0.000394848 0.001006925 8 1 -0.000787198 -0.000255473 -0.000740044 9 1 -0.000718841 -0.000100966 0.000202551 10 6 0.003347783 0.001563006 0.009045354 11 6 0.002370586 -0.000196285 0.000075169 12 1 -0.000358005 -0.000019724 0.001495271 13 1 -0.000120091 0.000914395 -0.000545315 14 1 0.000039848 -0.000819943 -0.000417277 15 8 -0.004154742 -0.000826391 -0.001080799 16 1 0.000596128 0.000035296 0.000621498 17 1 0.000722745 -0.000031266 -0.000854696 18 6 -0.000436560 0.001196014 -0.000711158 19 6 0.000023079 0.001308111 -0.000704530 20 1 0.000265726 0.000516482 0.001276753 21 1 -0.001097214 0.000016585 -0.000646949 22 1 0.000565663 -0.000912608 -0.000129213 23 6 -0.000261386 0.000072640 0.000690539 24 1 0.000421819 0.000565258 0.000167562 25 1 0.000395069 -0.001018949 -0.000539360 26 1 -0.001012593 -0.000035744 -0.000565610 27 1 0.000911699 -0.000497650 0.001400641 28 1 -0.001200855 -0.000417503 0.000147471 29 1 0.000398019 0.000628794 -0.001015241 ------------------------------------------------------------------- Cartesian Forces: Max 0.010268050 RMS 0.001773936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008622522 RMS 0.001005654 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 2 3 DE= -3.86D-03 DEPred=-3.64D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 6.33D-01 DXNew= 8.4853D-01 1.9002D+00 Trust test= 1.06D+00 RLast= 6.33D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00244 0.00251 0.00265 0.00470 0.00580 Eigenvalues --- 0.01328 0.01914 0.02591 0.02746 0.02801 Eigenvalues --- 0.02824 0.02826 0.02833 0.02835 0.02839 Eigenvalues --- 0.02844 0.03393 0.03694 0.04534 0.04967 Eigenvalues --- 0.05299 0.05316 0.05366 0.05469 0.05498 Eigenvalues --- 0.06919 0.07367 0.09841 0.13129 0.15255 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16018 0.16203 0.16581 0.17191 0.22001 Eigenvalues --- 0.22257 0.23011 0.24104 0.24547 0.24998 Eigenvalues --- 0.25017 0.25471 0.28177 0.28530 0.28670 Eigenvalues --- 0.29796 0.30900 0.31826 0.31964 0.32133 Eigenvalues --- 0.32144 0.32155 0.32169 0.32175 0.32185 Eigenvalues --- 0.32200 0.32205 0.32210 0.32734 0.33254 Eigenvalues --- 0.33299 0.33328 0.33544 0.43942 0.50179 Eigenvalues --- 0.51057 0.56126 0.56368 0.56493 0.59490 Eigenvalues --- 0.99631 RFO step: Lambda=-9.60430506D-04 EMin= 2.44337110D-03 Quartic linear search produced a step of 0.12833. Iteration 1 RMS(Cart)= 0.09398392 RMS(Int)= 0.00361203 Iteration 2 RMS(Cart)= 0.00488428 RMS(Int)= 0.00002524 Iteration 3 RMS(Cart)= 0.00001198 RMS(Int)= 0.00002368 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002368 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85470 -0.00052 -0.00152 -0.00098 -0.00251 2.85219 R2 2.92425 -0.00115 -0.00020 -0.00431 -0.00452 2.91973 R3 2.06573 0.00107 -0.00155 0.00439 0.00283 2.06856 R4 2.06778 0.00104 -0.00167 0.00434 0.00267 2.07045 R5 2.64842 -0.00051 0.00328 -0.00256 0.00072 2.64914 R6 2.63837 -0.00093 0.00283 -0.00315 -0.00032 2.63805 R7 2.61710 -0.00120 0.00163 -0.00307 -0.00144 2.61566 R8 2.04672 0.00105 -0.00182 0.00434 0.00253 2.04925 R9 2.64926 -0.00084 0.00232 -0.00276 -0.00044 2.64883 R10 2.04324 0.00083 -0.00140 0.00335 0.00195 2.04519 R11 2.64498 -0.00147 0.00196 -0.00379 -0.00184 2.64314 R12 2.79309 0.00862 0.00723 0.01447 0.02170 2.81479 R13 2.62732 -0.00055 0.00208 -0.00204 0.00005 2.62736 R14 2.04358 0.00073 -0.00142 0.00305 0.00163 2.04520 R15 2.04609 0.00106 -0.00190 0.00443 0.00254 2.04862 R16 2.87241 -0.00131 -0.00152 -0.00390 -0.00542 2.86699 R17 2.30726 -0.00423 -0.00074 -0.00431 -0.00505 2.30221 R18 2.05207 0.00137 -0.00213 0.00566 0.00353 2.05561 R19 2.06293 0.00088 -0.00174 0.00381 0.00208 2.06501 R20 2.06287 0.00076 -0.00174 0.00342 0.00168 2.06455 R21 2.89587 -0.00079 -0.00068 -0.00270 -0.00338 2.89249 R22 2.89716 0.00024 -0.00029 0.00103 0.00074 2.89791 R23 2.06814 0.00120 -0.00180 0.00500 0.00320 2.07135 R24 2.05916 0.00121 -0.00170 0.00489 0.00319 2.06235 R25 2.06552 0.00118 -0.00151 0.00473 0.00322 2.06875 R26 2.06216 0.00099 -0.00168 0.00416 0.00248 2.06464 R27 2.06401 0.00059 -0.00162 0.00277 0.00115 2.06517 R28 2.06128 0.00118 -0.00176 0.00487 0.00310 2.06439 R29 2.06506 0.00114 -0.00156 0.00460 0.00304 2.06810 A1 2.02383 -0.00242 0.00172 -0.01408 -0.01239 2.01145 A2 1.90782 0.00066 -0.00030 -0.00001 -0.00039 1.90743 A3 1.88965 0.00106 -0.00043 0.00879 0.00837 1.89803 A4 1.89678 0.00051 0.00123 -0.00199 -0.00081 1.89597 A5 1.88526 0.00051 -0.00243 0.00464 0.00225 1.88751 A6 1.85301 -0.00016 0.00007 0.00428 0.00435 1.85735 A7 2.10977 -0.00031 -0.00019 -0.00130 -0.00152 2.10825 A8 2.11548 0.00031 -0.00011 0.00138 0.00125 2.11673 A9 2.05788 -0.00000 0.00032 0.00002 0.00032 2.05820 A10 2.11547 -0.00008 -0.00014 -0.00019 -0.00033 2.11514 A11 2.08901 -0.00035 0.00026 -0.00266 -0.00241 2.08660 A12 2.07870 0.00043 -0.00011 0.00285 0.00273 2.08142 A13 2.10840 -0.00009 -0.00071 -0.00007 -0.00079 2.10762 A14 2.10822 0.00029 0.00391 0.00008 0.00398 2.11221 A15 2.06655 -0.00020 -0.00319 -0.00000 -0.00320 2.06335 A16 2.06192 0.00040 0.00143 0.00067 0.00210 2.06402 A17 2.08127 -0.00105 -0.00136 -0.00371 -0.00507 2.07621 A18 2.13999 0.00065 -0.00007 0.00304 0.00297 2.14296 A19 2.10831 -0.00023 -0.00068 -0.00066 -0.00135 2.10697 A20 2.09831 0.00030 -0.00193 0.00268 0.00075 2.09906 A21 2.07656 -0.00007 0.00262 -0.00202 0.00060 2.07716 A22 2.11431 0.00001 -0.00018 0.00032 0.00013 2.11443 A23 2.08626 -0.00028 -0.00001 -0.00200 -0.00202 2.08424 A24 2.08262 0.00027 0.00021 0.00168 0.00189 2.08451 A25 2.08007 0.00045 -0.00240 0.00323 0.00077 2.08084 A26 2.10642 0.00096 -0.00339 0.00614 0.00270 2.10912 A27 2.09667 -0.00141 0.00579 -0.00923 -0.00350 2.09317 A28 1.88478 0.00134 -0.00246 0.01152 0.00907 1.89385 A29 1.94183 -0.00097 -0.00073 -0.00688 -0.00764 1.93419 A30 1.94553 -0.00079 -0.00054 -0.00559 -0.00616 1.93937 A31 1.90776 -0.00007 0.00327 -0.00101 0.00228 1.91004 A32 1.90968 -0.00013 0.00421 -0.00162 0.00260 1.91228 A33 1.87405 0.00060 -0.00346 0.00348 -0.00005 1.87400 A34 1.96970 -0.00141 0.00006 -0.01296 -0.01292 1.95678 A35 1.91150 0.00106 -0.00072 0.00783 0.00710 1.91860 A36 1.88032 0.00003 -0.00167 -0.00045 -0.00223 1.87808 A37 1.93646 0.00016 0.00229 -0.00027 0.00206 1.93852 A38 1.88976 0.00014 0.00047 -0.00426 -0.00386 1.88590 A39 1.87257 0.00008 -0.00054 0.01116 0.01059 1.88316 A40 1.95887 -0.00098 -0.00013 -0.00727 -0.00740 1.95147 A41 1.93671 -0.00024 -0.00042 -0.00132 -0.00175 1.93496 A42 1.92797 0.00055 -0.00080 0.00476 0.00397 1.93194 A43 1.87798 0.00054 -0.00017 0.00259 0.00241 1.88038 A44 1.88244 0.00019 0.00215 0.00001 0.00217 1.88461 A45 1.87679 -0.00002 -0.00056 0.00155 0.00098 1.87777 A46 1.95030 -0.00061 0.00037 -0.00453 -0.00415 1.94615 A47 1.93810 0.00003 -0.00037 0.00032 -0.00006 1.93804 A48 1.93313 0.00043 -0.00008 0.00327 0.00319 1.93632 A49 1.88089 0.00025 0.00048 0.00093 0.00141 1.88230 A50 1.87895 0.00011 -0.00035 0.00115 0.00080 1.87976 A51 1.87962 -0.00021 -0.00005 -0.00108 -0.00113 1.87849 D1 1.13095 0.00030 0.00763 0.03534 0.04295 1.17390 D2 -2.02279 0.00045 0.00327 0.04550 0.04876 -1.97404 D3 -3.00150 -0.00026 0.01026 0.02229 0.03255 -2.96895 D4 0.12794 -0.00011 0.00590 0.03245 0.03836 0.16630 D5 -0.99018 0.00047 0.00995 0.03212 0.04209 -0.94809 D6 2.13926 0.00062 0.00559 0.04229 0.04790 2.18716 D7 0.98450 -0.00010 0.02446 0.07453 0.09902 1.08352 D8 -3.13213 -0.00010 0.02694 0.07080 0.09774 -3.03439 D9 -1.10078 0.00057 0.02495 0.08797 0.11293 -0.98785 D10 -1.17200 0.00037 0.02266 0.08641 0.10907 -1.06292 D11 0.99456 0.00036 0.02514 0.08268 0.10780 1.10236 D12 3.02591 0.00104 0.02316 0.09985 0.12298 -3.13429 D13 3.10797 0.00003 0.02320 0.07998 0.10320 -3.07201 D14 -1.00866 0.00003 0.02568 0.07626 0.10193 -0.90673 D15 1.02269 0.00070 0.02369 0.09343 0.11711 1.13981 D16 -3.14064 -0.00004 -0.00509 0.00215 -0.00294 3.13960 D17 0.00602 0.00001 -0.00221 0.00281 0.00061 0.00662 D18 0.01271 -0.00019 -0.00088 -0.00770 -0.00857 0.00414 D19 -3.12382 -0.00014 0.00201 -0.00704 -0.00502 -3.12883 D20 3.14122 0.00005 0.00537 -0.00229 0.00308 -3.13889 D21 -0.00132 0.00004 0.00311 -0.00168 0.00142 0.00010 D22 -0.01218 0.00019 0.00115 0.00757 0.00871 -0.00347 D23 3.12847 0.00018 -0.00112 0.00818 0.00706 3.13553 D24 -0.00411 0.00006 -0.00033 0.00299 0.00266 -0.00144 D25 -3.14102 0.00007 0.00194 0.00190 0.00388 -3.13714 D26 3.13245 0.00001 -0.00321 0.00232 -0.00089 3.13155 D27 -0.00446 0.00002 -0.00094 0.00123 0.00032 -0.00414 D28 -0.00524 0.00006 0.00126 0.00200 0.00326 -0.00199 D29 3.13791 0.00009 0.00155 0.00257 0.00411 -3.14116 D30 3.13178 0.00006 -0.00101 0.00307 0.00209 3.13387 D31 -0.00826 0.00008 -0.00072 0.00364 0.00295 -0.00531 D32 0.00576 -0.00006 -0.00099 -0.00212 -0.00311 0.00265 D33 -3.13389 -0.00007 0.00030 -0.00326 -0.00297 -3.13685 D34 -3.13745 -0.00009 -0.00130 -0.00272 -0.00401 -3.14146 D35 0.00609 -0.00010 -0.00000 -0.00386 -0.00387 0.00222 D36 -3.13890 0.00009 -0.00106 0.00906 0.00805 -3.13085 D37 0.01024 -0.00017 0.00056 -0.01211 -0.01158 -0.00134 D38 0.00432 0.00011 -0.00075 0.00966 0.00895 0.01327 D39 -3.12972 -0.00015 0.00087 -0.01151 -0.01068 -3.14040 D40 0.00307 -0.00006 -0.00021 -0.00276 -0.00297 0.00010 D41 -3.13758 -0.00006 0.00205 -0.00337 -0.00132 -3.13889 D42 -3.14044 -0.00005 -0.00146 -0.00163 -0.00311 3.13963 D43 0.00209 -0.00004 0.00079 -0.00224 -0.00146 0.00064 D44 3.12539 -0.00010 0.00191 -0.00664 -0.00470 3.12069 D45 -1.06416 0.00009 0.00392 -0.00467 -0.00075 -1.06492 D46 1.02717 -0.00033 -0.00138 -0.00868 -0.01000 1.01717 D47 -0.02371 0.00017 0.00032 0.01448 0.01477 -0.00893 D48 2.06992 0.00036 0.00234 0.01644 0.01872 2.08865 D49 -2.12193 -0.00006 -0.00297 0.01243 0.00947 -2.11245 D50 -1.12229 0.00067 0.00849 0.06796 0.07643 -1.04586 D51 0.97958 0.00052 0.00789 0.06537 0.07326 1.05284 D52 3.05940 0.00070 0.00638 0.06954 0.07592 3.13532 D53 3.00811 0.00019 0.00767 0.06742 0.07508 3.08319 D54 -1.17320 0.00004 0.00707 0.06483 0.07190 -1.10129 D55 0.90662 0.00023 0.00556 0.06901 0.07457 0.98119 D56 0.95751 -0.00008 0.00676 0.05661 0.06337 1.02088 D57 3.05939 -0.00022 0.00616 0.05402 0.06019 3.11958 D58 -1.14398 -0.00004 0.00465 0.05819 0.06286 -1.08112 D59 0.93849 0.00065 -0.00138 0.03823 0.03687 0.97535 D60 3.03920 0.00058 -0.00078 0.03657 0.03581 3.07501 D61 -1.15636 0.00063 -0.00114 0.03758 0.03646 -1.11990 D62 3.12436 -0.00028 -0.00022 0.02707 0.02685 -3.13198 D63 -1.05812 -0.00035 0.00039 0.02540 0.02579 -1.03233 D64 1.02950 -0.00031 0.00003 0.02641 0.02644 1.05595 D65 -1.09777 0.00002 0.00129 0.02847 0.02975 -1.06802 D66 1.00294 -0.00005 0.00190 0.02680 0.02869 1.03164 D67 3.09057 -0.00001 0.00154 0.02781 0.02934 3.11991 Item Value Threshold Converged? Maximum Force 0.008623 0.000450 NO RMS Force 0.001006 0.000300 NO Maximum Displacement 0.528771 0.001800 NO RMS Displacement 0.094662 0.001200 NO Predicted change in Energy=-5.836623D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.067235 -0.162157 0.000996 2 6 0 -0.041580 -0.125367 1.509646 3 6 0 1.162995 0.058871 2.202667 4 6 0 1.195635 0.096269 3.585923 5 6 0 0.019615 -0.047988 4.334871 6 6 0 -1.185264 -0.227910 3.647683 7 6 0 -1.211629 -0.265405 2.258098 8 1 0 -2.157522 -0.403395 1.746740 9 1 0 -2.113309 -0.338278 4.193457 10 6 0 0.100975 -0.000852 5.821426 11 6 0 -1.166170 -0.170407 6.638326 12 1 0 -0.905025 -0.128452 7.693461 13 1 0 -1.884441 0.620764 6.409746 14 1 0 -1.651104 -1.124537 6.419098 15 8 0 1.169864 0.158867 6.383713 16 1 0 2.126569 0.242746 4.118095 17 1 0 2.086121 0.182470 1.647224 18 6 0 0.635467 -1.379451 -0.640570 19 6 0 -0.024514 -2.701792 -0.242194 20 1 0 -0.004023 -2.855946 0.838018 21 1 0 -1.070875 -2.727520 -0.562984 22 1 0 0.485966 -3.545266 -0.712988 23 6 0 0.671397 -1.218577 -2.165190 24 1 0 1.150104 -0.280791 -2.457925 25 1 0 1.223766 -2.036756 -2.633021 26 1 0 -0.340237 -1.220283 -2.582671 27 1 0 1.670084 -1.393647 -0.278876 28 1 0 -1.105855 -0.136182 -0.343701 29 1 0 0.408875 0.747436 -0.381598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509316 0.000000 3 C 2.531733 1.401863 0.000000 4 C 3.809636 2.427086 1.384146 0.000000 5 C 4.336249 2.826947 2.421783 1.401698 0.000000 6 C 3.814792 2.426877 2.772117 2.403661 1.398689 7 C 2.532747 1.395997 2.397304 2.772877 2.424092 8 H 2.734066 2.147260 3.383399 3.856931 3.400685 9 H 4.668423 3.397093 3.854237 3.392203 2.157228 10 C 5.825094 4.315932 3.771852 2.491021 1.489525 11 C 6.727695 5.250723 5.015242 3.868644 2.593641 12 H 7.738027 6.243807 5.870317 4.618999 3.484474 13 H 6.707256 5.288084 5.225142 4.211406 2.894437 14 H 6.680334 5.262284 5.205565 4.197758 2.879976 15 O 6.509420 5.030400 4.182248 2.798610 2.358732 16 H 4.682652 3.411801 2.152011 1.082267 2.137937 17 H 2.732357 2.154252 1.084415 2.135170 3.398089 18 C 1.545056 2.579641 3.229714 4.511627 5.187204 19 C 2.551609 3.115638 3.874117 4.896161 5.290950 20 H 2.821542 2.812216 3.423501 4.207818 4.484771 21 H 2.811842 3.482304 4.516965 5.506748 5.688413 22 H 3.501603 4.112677 4.684999 5.678472 6.158679 23 C 2.520707 3.899726 4.577305 5.922748 6.636709 24 H 2.746321 4.145586 4.672971 6.055770 6.890159 25 H 3.481213 4.734574 5.270600 6.574637 7.345522 26 H 2.805262 4.246775 5.176428 6.491823 7.025394 27 H 2.147829 2.781571 2.919761 4.169127 5.081487 28 H 1.094634 2.137216 3.416096 4.559916 4.812847 29 H 1.095636 2.131079 2.778712 4.096856 4.798886 6 7 8 9 10 6 C 0.000000 7 C 1.390341 0.000000 8 H 2.142350 1.084085 0.000000 9 H 1.082275 2.136341 2.447983 0.000000 10 C 2.535966 3.806603 4.676100 2.768970 0.000000 11 C 2.991257 4.381494 4.996466 2.627287 1.517146 12 H 4.056692 5.445727 6.083406 3.708639 2.129046 13 H 2.972893 4.298158 4.781956 2.425712 2.162038 14 H 2.949863 4.271437 4.754728 2.405268 2.165563 15 O 3.630715 4.782491 5.734907 3.977889 1.218278 16 H 3.378023 3.855046 4.939054 4.280168 2.657763 17 H 3.856450 3.383625 4.285049 4.938593 4.625837 18 C 4.798981 3.613189 3.801673 5.657528 6.628997 19 C 4.753796 3.687368 3.713248 5.442818 6.639150 20 H 4.024440 3.191526 3.387970 4.695393 5.744296 21 H 4.898045 3.747042 3.452127 5.423917 7.040500 22 H 5.728290 4.739901 4.786402 6.412036 7.443766 23 C 6.182079 4.901000 4.895968 6.997279 8.099029 24 H 6.537216 5.274362 5.351134 7.409053 8.350251 25 H 6.965815 5.743855 5.769167 7.785994 8.768308 26 H 6.365232 5.010405 4.765882 7.059577 8.503559 27 H 4.992977 4.001679 4.442329 5.952280 6.451020 28 H 3.993227 2.607152 2.355281 4.652054 6.283593 29 H 4.441585 3.258815 3.527127 5.335852 6.255577 11 12 13 14 15 11 C 0.000000 12 H 1.087781 0.000000 13 H 1.092755 1.780029 0.000000 14 H 1.092514 1.781241 1.760855 0.000000 15 O 2.372826 2.470457 3.089144 3.099393 0.000000 16 H 4.167060 4.702297 4.634950 4.629783 2.460761 17 H 5.967664 6.752823 6.216035 6.200476 4.824357 18 C 7.595394 8.567041 7.749694 7.425113 7.210587 19 C 7.419761 8.388803 7.664661 7.036075 7.315228 20 H 6.496636 7.432909 6.831372 6.071171 6.420424 21 H 7.642432 8.657456 7.777652 7.187190 7.849124 22 H 8.255971 9.180298 8.585336 7.829027 8.034394 23 C 9.054127 10.043231 9.134825 8.893417 8.673498 24 H 9.387177 10.358447 9.415778 9.346669 8.852585 25 H 9.754636 10.714925 9.924465 9.541378 9.280364 26 H 9.317253 10.349395 9.307932 9.097219 9.196658 27 H 7.575509 8.472902 7.837740 7.481014 6.859345 28 H 6.982371 8.039675 6.840191 6.856354 7.108027 29 H 7.252760 8.228007 7.169219 7.348283 6.833371 16 17 18 19 20 16 H 0.000000 17 H 2.471937 0.000000 18 C 5.244026 3.126979 0.000000 19 C 5.684152 4.042728 1.530641 0.000000 20 H 4.990012 3.775644 2.185224 1.091349 0.000000 21 H 6.399893 4.829046 2.175985 1.094733 1.765637 22 H 6.354524 4.693305 2.172176 1.092559 1.766599 23 C 6.613068 4.301032 1.533506 2.526288 3.486607 24 H 6.668705 4.235917 2.185106 3.485747 4.338972 25 H 7.182531 4.897869 2.178992 2.777863 3.771823 26 H 7.288749 5.074145 2.179241 2.787899 3.806514 27 H 4.713758 2.523310 1.096110 2.141086 2.487650 28 H 5.522661 3.775452 2.160105 2.786029 3.163481 29 H 4.842771 2.692296 2.154544 3.479142 3.826527 21 22 23 24 25 21 H 0.000000 22 H 1.764926 0.000000 23 C 2.807042 2.748955 0.000000 24 H 3.809204 3.760676 1.092839 0.000000 25 H 3.166636 2.550779 1.092426 1.766211 0.000000 26 H 2.623878 3.095783 1.094394 1.766161 1.765013 27 H 3.061502 2.494003 2.141543 2.501417 2.480885 28 H 2.600835 3.780492 2.765507 3.095191 3.778929 29 H 3.781253 4.306164 2.667457 2.432654 3.672149 26 27 28 29 26 H 0.000000 27 H 3.062503 0.000000 28 H 2.602774 3.048157 0.000000 29 H 3.045949 2.487054 1.754031 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 -2.325621 0.074328 -0.877294 2 6 0 -0.843263 0.022152 -0.598141 3 6 0 -0.208938 -1.195207 -0.313727 4 6 0 1.150316 -1.252815 -0.058834 5 6 0 1.933494 -0.090513 -0.079914 6 6 0 1.305733 1.125900 -0.367292 7 6 0 -0.060151 1.177569 -0.621730 8 1 0 -0.524818 2.131307 -0.844685 9 1 0 1.880139 2.042703 -0.396412 10 6 0 3.392533 -0.198853 0.199648 11 6 0 4.243384 1.057224 0.192267 12 1 0 5.267175 0.782261 0.436223 13 1 0 4.219697 1.536645 -0.789419 14 1 0 3.876823 1.785229 0.919748 15 8 0 3.903115 -1.277453 0.444855 16 1 0 1.637987 -2.194699 0.156417 17 1 0 -0.789933 -2.110751 -0.300347 18 6 0 -3.234954 -0.264458 0.325012 19 6 0 -3.056320 0.724702 1.479357 20 1 0 -2.029883 0.734246 1.850003 21 1 0 -3.306126 1.742484 1.162883 22 1 0 -3.713660 0.467571 2.313308 23 6 0 -4.698900 -0.324971 -0.127580 24 1 0 -4.836288 -1.036610 -0.945500 25 1 0 -5.351231 -0.629312 0.694147 26 1 0 -5.041030 0.653996 -0.477249 27 1 0 -2.952026 -1.260586 0.684370 28 1 0 -2.589373 1.070917 -1.245354 29 1 0 -2.556246 -0.626122 -1.687602 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2812739 0.3316122 0.3156408 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 748.9504982613 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= 1.00D-06 NBF= 447 NBsUse= 446 1.00D-06 EigRej= 8.74D-07 NBFU= 446 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146495/Gau-2730743.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.998733 0.050299 0.000646 -0.001299 Ang= 5.77 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) = -542.316389065 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032845 0.000480676 0.000017050 2 6 -0.000075457 -0.000043456 0.000786934 3 6 -0.000651179 0.000157291 0.000453447 4 6 -0.000867736 -0.000026856 0.000407766 5 6 -0.000860095 0.000136925 -0.004507745 6 6 0.001175557 0.000174166 0.000655532 7 6 0.000935845 -0.000122389 0.000299022 8 1 -0.000137785 -0.000024884 -0.000101478 9 1 -0.000278411 -0.000060378 -0.000025209 10 6 0.001795520 -0.001333420 0.004132069 11 6 0.000146143 0.000706449 -0.000589390 12 1 -0.000223722 -0.000035839 -0.000028857 13 1 -0.000343560 0.000231021 0.000129118 14 1 0.000023958 -0.000310399 0.000024925 15 8 -0.000947645 0.000394801 -0.001191914 16 1 0.000240003 -0.000006945 -0.000019992 17 1 0.000101358 0.000002013 -0.000238316 18 6 -0.000087692 0.000559262 -0.000815514 19 6 -0.000073283 -0.000142613 -0.000159723 20 1 0.000092432 -0.000096513 0.000207256 21 1 -0.000055006 0.000027183 -0.000230365 22 1 0.000012708 -0.000290783 0.000279310 23 6 0.000169351 -0.000297084 0.000561902 24 1 0.000201245 0.000066663 -0.000011624 25 1 -0.000071189 -0.000198683 -0.000139214 26 1 -0.000080900 0.000038032 0.000033901 27 1 0.000124179 -0.000161749 0.000018951 28 1 -0.000162965 0.000168036 -0.000047695 29 1 -0.000068829 0.000009472 0.000099854 ------------------------------------------------------------------- Cartesian Forces: Max 0.004507745 RMS 0.000790087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002484594 RMS 0.000370009 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -6.37D-04 DEPred=-5.84D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 4.16D-01 DXNew= 1.4270D+00 1.2483D+00 Trust test= 1.09D+00 RLast= 4.16D-01 DXMaxT set to 1.25D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00224 0.00248 0.00283 0.00469 0.00544 Eigenvalues --- 0.01447 0.01910 0.02591 0.02745 0.02812 Eigenvalues --- 0.02826 0.02829 0.02834 0.02835 0.02839 Eigenvalues --- 0.02844 0.03436 0.03766 0.04611 0.04843 Eigenvalues --- 0.05324 0.05350 0.05388 0.05457 0.05486 Eigenvalues --- 0.07013 0.07331 0.09743 0.13085 0.15181 Eigenvalues --- 0.15937 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16017 0.16249 0.16463 0.16943 0.21610 Eigenvalues --- 0.22001 0.22985 0.23989 0.24522 0.24998 Eigenvalues --- 0.25041 0.25717 0.28358 0.28617 0.28909 Eigenvalues --- 0.29879 0.30908 0.31827 0.31974 0.32124 Eigenvalues --- 0.32139 0.32155 0.32170 0.32175 0.32185 Eigenvalues --- 0.32200 0.32205 0.32210 0.32895 0.33257 Eigenvalues --- 0.33311 0.33334 0.33596 0.41631 0.50184 Eigenvalues --- 0.51069 0.56127 0.56357 0.56375 0.58152 Eigenvalues --- 0.98758 RFO step: Lambda=-2.01584779D-04 EMin= 2.24152229D-03 Quartic linear search produced a step of 0.28073. Iteration 1 RMS(Cart)= 0.05416117 RMS(Int)= 0.00119971 Iteration 2 RMS(Cart)= 0.00150936 RMS(Int)= 0.00003826 Iteration 3 RMS(Cart)= 0.00000144 RMS(Int)= 0.00003824 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003824 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85219 0.00018 -0.00070 0.00076 0.00006 2.85226 R2 2.91973 0.00060 -0.00127 0.00301 0.00174 2.92147 R3 2.06856 0.00017 0.00080 0.00021 0.00100 2.06956 R4 2.07045 -0.00006 0.00075 -0.00071 0.00004 2.07049 R5 2.64914 -0.00069 0.00020 -0.00088 -0.00067 2.64846 R6 2.63805 -0.00068 -0.00009 -0.00087 -0.00097 2.63709 R7 2.61566 -0.00060 -0.00040 -0.00085 -0.00125 2.61441 R8 2.04925 0.00021 0.00071 0.00032 0.00103 2.05028 R9 2.64883 -0.00102 -0.00012 -0.00175 -0.00188 2.64695 R10 2.04519 0.00020 0.00055 0.00033 0.00087 2.04606 R11 2.64314 -0.00139 -0.00052 -0.00257 -0.00309 2.64005 R12 2.81479 0.00248 0.00609 0.00612 0.01221 2.82700 R13 2.62736 -0.00041 0.00001 -0.00044 -0.00043 2.62694 R14 2.04520 0.00023 0.00046 0.00049 0.00094 2.04615 R15 2.04862 0.00017 0.00071 0.00017 0.00088 2.04950 R16 2.86699 0.00002 -0.00152 0.00026 -0.00126 2.86573 R17 2.30221 -0.00133 -0.00142 -0.00144 -0.00286 2.29935 R18 2.05561 -0.00008 0.00099 -0.00096 0.00003 2.05564 R19 2.06501 0.00037 0.00058 0.00099 0.00157 2.06658 R20 2.06455 0.00026 0.00047 0.00057 0.00105 2.06560 R21 2.89249 0.00047 -0.00095 0.00218 0.00123 2.89372 R22 2.89791 -0.00048 0.00021 -0.00224 -0.00203 2.89588 R23 2.07135 0.00013 0.00090 -0.00004 0.00086 2.07221 R24 2.06235 0.00022 0.00090 0.00033 0.00122 2.06358 R25 2.06875 0.00012 0.00090 -0.00002 0.00088 2.06962 R26 2.06464 0.00011 0.00070 -0.00005 0.00065 2.06528 R27 2.06517 0.00015 0.00032 0.00020 0.00052 2.06569 R28 2.06439 0.00017 0.00087 0.00015 0.00102 2.06540 R29 2.06810 0.00006 0.00085 -0.00025 0.00060 2.06871 A1 2.01145 -0.00090 -0.00348 -0.00418 -0.00766 2.00378 A2 1.90743 0.00032 -0.00011 0.00096 0.00082 1.90825 A3 1.89803 0.00012 0.00235 -0.00042 0.00194 1.89997 A4 1.89597 0.00018 -0.00023 0.00047 0.00021 1.89618 A5 1.88751 0.00050 0.00063 0.00387 0.00451 1.89202 A6 1.85735 -0.00017 0.00122 -0.00042 0.00079 1.85815 A7 2.10825 -0.00027 -0.00043 -0.00143 -0.00187 2.10638 A8 2.11673 0.00032 0.00035 0.00144 0.00178 2.11851 A9 2.05820 -0.00005 0.00009 0.00002 0.00010 2.05829 A10 2.11514 -0.00004 -0.00009 -0.00005 -0.00015 2.11499 A11 2.08660 -0.00013 -0.00068 -0.00103 -0.00171 2.08489 A12 2.08142 0.00018 0.00077 0.00109 0.00185 2.08327 A13 2.10762 -0.00018 -0.00022 -0.00109 -0.00131 2.10630 A14 2.11221 -0.00005 0.00112 -0.00013 0.00099 2.11320 A15 2.06335 0.00023 -0.00090 0.00123 0.00033 2.06368 A16 2.06402 0.00050 0.00059 0.00227 0.00285 2.06687 A17 2.07621 -0.00049 -0.00142 -0.00218 -0.00360 2.07260 A18 2.14296 -0.00001 0.00083 -0.00009 0.00075 2.14371 A19 2.10697 -0.00026 -0.00038 -0.00149 -0.00187 2.10509 A20 2.09906 0.00030 0.00021 0.00169 0.00190 2.10096 A21 2.07716 -0.00004 0.00017 -0.00019 -0.00002 2.07714 A22 2.11443 0.00004 0.00004 0.00035 0.00039 2.11482 A23 2.08424 -0.00004 -0.00057 -0.00029 -0.00086 2.08338 A24 2.08451 0.00001 0.00053 -0.00006 0.00047 2.08498 A25 2.08084 -0.00064 0.00022 -0.00350 -0.00353 2.07731 A26 2.10912 -0.00042 0.00076 -0.00247 -0.00196 2.10715 A27 2.09317 0.00106 -0.00098 0.00645 0.00521 2.09838 A28 1.89385 0.00024 0.00255 0.00061 0.00316 1.89701 A29 1.93419 0.00033 -0.00215 0.00348 0.00133 1.93551 A30 1.93937 -0.00021 -0.00173 -0.00145 -0.00319 1.93618 A31 1.91004 -0.00024 0.00064 -0.00117 -0.00053 1.90951 A32 1.91228 -0.00014 0.00073 -0.00149 -0.00075 1.91153 A33 1.87400 0.00001 -0.00001 -0.00005 -0.00008 1.87392 A34 1.95678 -0.00036 -0.00363 -0.00134 -0.00498 1.95180 A35 1.91860 0.00054 0.00199 0.00496 0.00695 1.92556 A36 1.87808 0.00000 -0.00063 0.00064 -0.00004 1.87804 A37 1.93852 -0.00013 0.00058 -0.00043 0.00017 1.93869 A38 1.88590 0.00007 -0.00108 -0.00234 -0.00345 1.88246 A39 1.88316 -0.00013 0.00297 -0.00165 0.00132 1.88448 A40 1.95147 -0.00004 -0.00208 -0.00003 -0.00211 1.94936 A41 1.93496 -0.00019 -0.00049 -0.00115 -0.00164 1.93331 A42 1.93194 0.00043 0.00111 0.00291 0.00402 1.93596 A43 1.88038 0.00014 0.00068 0.00110 0.00177 1.88215 A44 1.88461 -0.00027 0.00061 -0.00262 -0.00200 1.88261 A45 1.87777 -0.00008 0.00028 -0.00031 -0.00003 1.87774 A46 1.94615 -0.00003 -0.00117 0.00031 -0.00086 1.94529 A47 1.93804 0.00010 -0.00002 0.00067 0.00066 1.93870 A48 1.93632 -0.00010 0.00090 -0.00115 -0.00026 1.93607 A49 1.88230 -0.00001 0.00040 0.00024 0.00063 1.88294 A50 1.87976 0.00008 0.00023 0.00062 0.00084 1.88060 A51 1.87849 -0.00004 -0.00032 -0.00068 -0.00100 1.87750 D1 1.17390 0.00025 0.01206 0.03696 0.04901 1.22291 D2 -1.97404 0.00033 0.01369 0.04090 0.05458 -1.91945 D3 -2.96895 0.00009 0.00914 0.03533 0.04447 -2.92448 D4 0.16630 0.00017 0.01077 0.03927 0.05004 0.21634 D5 -0.94809 0.00013 0.01182 0.03512 0.04695 -0.90114 D6 2.18716 0.00021 0.01345 0.03906 0.05251 2.23968 D7 1.08352 0.00002 0.02780 0.00469 0.03251 1.11602 D8 -3.03439 -0.00000 0.02744 0.00684 0.03428 -3.00011 D9 -0.98785 0.00014 0.03170 0.00793 0.03964 -0.94821 D10 -1.06292 0.00009 0.03062 0.00603 0.03665 -1.02627 D11 1.10236 0.00007 0.03026 0.00817 0.03843 1.14078 D12 -3.13429 0.00021 0.03452 0.00927 0.04378 -3.09051 D13 -3.07201 -0.00007 0.02897 0.00424 0.03322 -3.03879 D14 -0.90673 -0.00008 0.02861 0.00639 0.03500 -0.87174 D15 1.13981 0.00006 0.03288 0.00748 0.04035 1.18016 D16 3.13960 0.00009 -0.00083 0.00418 0.00335 -3.14024 D17 0.00662 0.00006 0.00017 0.00304 0.00320 0.00983 D18 0.00414 0.00001 -0.00241 0.00037 -0.00204 0.00210 D19 -3.12883 -0.00002 -0.00141 -0.00078 -0.00218 -3.13102 D20 -3.13889 -0.00010 0.00086 -0.00464 -0.00378 3.14051 D21 0.00010 -0.00006 0.00040 -0.00314 -0.00275 -0.00265 D22 -0.00347 -0.00002 0.00245 -0.00081 0.00163 -0.00183 D23 3.13553 0.00002 0.00198 0.00068 0.00266 3.13819 D24 -0.00144 0.00001 0.00075 0.00058 0.00133 -0.00011 D25 -3.13714 -0.00003 0.00109 -0.00103 0.00006 -3.13708 D26 3.13155 0.00005 -0.00025 0.00171 0.00146 3.13301 D27 -0.00414 0.00000 0.00009 0.00010 0.00019 -0.00395 D28 -0.00199 -0.00003 0.00091 -0.00108 -0.00017 -0.00215 D29 -3.14116 -0.00001 0.00115 -0.00031 0.00084 -3.14032 D30 3.13387 0.00001 0.00059 0.00048 0.00107 3.13494 D31 -0.00531 0.00003 0.00083 0.00126 0.00208 -0.00322 D32 0.00265 0.00002 -0.00087 0.00064 -0.00023 0.00242 D33 -3.13685 -0.00000 -0.00083 -0.00004 -0.00087 -3.13773 D34 -3.14146 -0.00001 -0.00113 -0.00017 -0.00129 3.14044 D35 0.00222 -0.00002 -0.00109 -0.00085 -0.00194 0.00029 D36 -3.13085 -0.00025 0.00226 -0.02344 -0.02113 3.13121 D37 -0.00134 0.00022 -0.00325 0.02231 0.01900 0.01766 D38 0.01327 -0.00023 0.00251 -0.02264 -0.02007 -0.00680 D39 -3.14040 0.00024 -0.00300 0.02311 0.02006 -3.12035 D40 0.00010 0.00001 -0.00083 0.00031 -0.00052 -0.00042 D41 -3.13889 -0.00003 -0.00037 -0.00118 -0.00155 -3.14045 D42 3.13963 0.00003 -0.00087 0.00099 0.00011 3.13974 D43 0.00064 -0.00001 -0.00041 -0.00051 -0.00092 -0.00028 D44 3.12069 0.00018 -0.00132 0.02698 0.02569 -3.13681 D45 -1.06492 0.00024 -0.00021 0.02804 0.02786 -1.03706 D46 1.01717 0.00033 -0.00281 0.02932 0.02655 1.04372 D47 -0.00893 -0.00027 0.00415 -0.01829 -0.01418 -0.02311 D48 2.08865 -0.00022 0.00526 -0.01722 -0.01201 2.07664 D49 -2.11245 -0.00013 0.00266 -0.01595 -0.01332 -2.12577 D50 -1.04586 0.00021 0.02146 0.02199 0.04344 -1.00243 D51 1.05284 0.00023 0.02056 0.02258 0.04314 1.09598 D52 3.13532 0.00028 0.02131 0.02334 0.04465 -3.10322 D53 3.08319 -0.00015 0.02108 0.01682 0.03789 3.12108 D54 -1.10129 -0.00013 0.02018 0.01741 0.03759 -1.06370 D55 0.98119 -0.00007 0.02093 0.01816 0.03910 1.02028 D56 1.02088 0.00005 0.01779 0.02050 0.03829 1.05918 D57 3.11958 0.00007 0.01690 0.02109 0.03800 -3.12561 D58 -1.08112 0.00012 0.01765 0.02184 0.03950 -1.04162 D59 0.97535 0.00020 0.01035 0.03134 0.04169 1.01704 D60 3.07501 0.00023 0.01005 0.03230 0.04236 3.11737 D61 -1.11990 0.00019 0.01024 0.03113 0.04137 -1.07853 D62 -3.13198 0.00004 0.00754 0.03289 0.04043 -3.09156 D63 -1.03233 0.00008 0.00724 0.03386 0.04110 -0.99123 D64 1.05595 0.00003 0.00742 0.03268 0.04011 1.09605 D65 -1.06802 -0.00003 0.00835 0.02880 0.03714 -1.03088 D66 1.03164 0.00001 0.00805 0.02976 0.03781 1.06945 D67 3.11991 -0.00004 0.00824 0.02859 0.03682 -3.12645 Item Value Threshold Converged? Maximum Force 0.002485 0.000450 NO RMS Force 0.000370 0.000300 NO Maximum Displacement 0.273359 0.001800 NO RMS Displacement 0.054301 0.001200 NO Predicted change in Energy=-1.389114D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.065717 -0.155402 -0.000751 2 6 0 -0.040078 -0.117612 1.507906 3 6 0 1.159312 0.106346 2.197491 4 6 0 1.194820 0.141440 3.580074 5 6 0 0.026888 -0.046801 4.330059 6 6 0 -1.172547 -0.267770 3.648669 7 6 0 -1.201436 -0.302182 2.259281 8 1 0 -2.143117 -0.474037 1.749426 9 1 0 -2.094841 -0.413596 4.196855 10 6 0 0.114608 0.001406 5.822692 11 6 0 -1.148410 -0.188028 6.640381 12 1 0 -0.894329 -0.117327 7.695722 13 1 0 -1.891145 0.575724 6.393488 14 1 0 -1.602112 -1.161747 6.438336 15 8 0 1.176093 0.218413 6.376475 16 1 0 2.121619 0.318708 4.111037 17 1 0 2.075407 0.262828 1.637649 18 6 0 0.620644 -1.389260 -0.630473 19 6 0 -0.094675 -2.690878 -0.257703 20 1 0 -0.148678 -2.826056 0.824549 21 1 0 -1.117912 -2.697272 -0.648094 22 1 0 0.424569 -3.555783 -0.678130 23 6 0 0.714206 -1.227895 -2.151510 24 1 0 1.268004 -0.325882 -2.424612 25 1 0 1.219840 -2.083046 -2.607168 26 1 0 -0.282218 -1.156117 -2.599149 27 1 0 1.641059 -1.440407 -0.232237 28 1 0 -1.104088 -0.117745 -0.346807 29 1 0 0.422884 0.746443 -0.385986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509348 0.000000 3 C 2.530115 1.401507 0.000000 4 C 3.807805 2.426100 1.383484 0.000000 5 C 4.333162 2.823836 2.419439 1.400706 0.000000 6 C 3.815229 2.426500 2.771903 2.403452 1.397055 7 C 2.533603 1.395486 2.396632 2.771883 2.421182 8 H 2.735003 2.146659 3.382846 3.856411 3.398693 9 H 4.669466 3.397073 3.854518 3.392691 2.157316 10 C 5.828345 4.319198 3.774189 2.493151 1.495985 11 C 6.728887 5.251253 5.015127 3.868430 2.595931 12 H 7.741043 6.246504 5.873500 4.622776 3.490172 13 H 6.689770 5.270301 5.208838 4.198461 2.885156 14 H 6.695901 5.276297 5.217115 4.206041 2.888179 15 O 6.507753 5.029408 4.180520 2.797523 2.361954 16 H 4.681455 3.411686 2.152391 1.082729 2.137631 17 H 2.728311 2.153333 1.084961 2.136162 3.397260 18 C 1.545977 2.574161 3.244131 4.516794 5.173164 19 C 2.548627 3.121226 3.927458 4.940987 5.296554 20 H 2.796496 2.795431 3.492104 4.266607 4.477017 21 H 2.826175 3.530539 4.598193 5.593247 5.754786 22 H 3.501686 4.100691 4.713834 5.691664 6.128055 23 C 2.526714 3.897820 4.570792 5.912456 6.624057 24 H 2.771818 4.149597 4.643541 6.023288 6.873415 25 H 3.487388 4.731190 5.280327 6.575023 7.327656 26 H 2.792844 4.243233 5.165229 6.484451 7.024248 27 H 2.148932 2.757554 2.920292 4.151516 5.036093 28 H 1.095165 2.138242 3.412719 4.557691 4.812195 29 H 1.095655 2.132546 2.761595 4.085529 4.798660 6 7 8 9 10 6 C 0.000000 7 C 1.390115 0.000000 8 H 2.142820 1.084550 0.000000 9 H 1.082774 2.136535 2.448651 0.000000 10 C 2.540787 3.810779 4.681331 2.774389 0.000000 11 C 2.992871 4.382908 4.999268 2.630100 1.516481 12 H 4.059393 5.448246 6.086472 3.710939 2.130795 13 H 2.960050 4.282299 4.767892 2.417734 2.163028 14 H 2.960737 4.285312 4.769854 2.413866 2.163115 15 O 3.632273 4.782776 5.736394 3.981103 1.216765 16 H 3.377762 3.854504 4.938990 4.280440 2.656791 17 H 3.856805 3.382803 4.283854 4.939439 4.629003 18 C 4.773293 3.585023 3.760309 5.623956 6.620677 19 C 4.721546 3.642251 3.624785 5.387928 6.653074 20 H 3.945730 3.088153 3.219500 4.580389 5.748504 21 H 4.936358 3.767792 3.426649 5.444547 7.118499 22 H 5.664185 4.675274 4.688624 6.323467 7.416896 23 C 6.174444 4.897112 4.893864 6.989676 8.090649 24 H 6.545564 5.295049 5.392614 7.426994 8.333995 25 H 6.939326 5.719823 5.733960 7.750413 8.753800 26 H 6.373153 5.017819 4.778942 7.072667 8.510273 27 H 4.934865 3.947530 4.379595 5.884569 6.408670 28 H 3.998878 2.614419 2.366584 4.659827 6.289844 29 H 4.455611 3.276502 3.554422 5.356031 6.260815 11 12 13 14 15 11 C 0.000000 12 H 1.087796 0.000000 13 H 1.093585 1.780386 0.000000 14 H 1.093067 1.781233 1.761919 0.000000 15 O 2.374480 2.477857 3.088026 3.102755 0.000000 16 H 4.165028 4.704895 4.623626 4.634031 2.456886 17 H 5.968550 6.757521 6.200761 6.212902 4.823610 18 C 7.578774 8.557948 7.714031 7.413532 7.210441 19 C 7.413378 8.397593 7.624718 7.031894 7.354668 20 H 6.463942 7.423357 6.754360 6.032992 6.468979 21 H 7.708378 8.736439 7.803477 7.267033 7.944069 22 H 8.208326 9.147888 8.511148 7.777077 8.035968 23 C 9.046989 10.039359 9.113610 8.896919 8.662083 24 H 9.382545 10.350861 9.410207 9.353506 8.818380 25 H 9.732258 10.699687 9.887319 9.520154 9.273859 26 H 9.330402 10.365237 9.298142 9.133361 9.196621 27 H 7.522132 8.428005 7.774412 7.422423 6.829565 28 H 6.987682 8.045264 6.821432 6.883033 7.107373 29 H 7.260305 8.233781 7.165552 7.369747 6.824736 16 17 18 19 20 16 H 0.000000 17 H 2.474451 0.000000 18 C 5.258517 3.160713 0.000000 19 C 5.749388 4.126256 1.531290 0.000000 20 H 5.083777 3.892157 2.184794 1.091997 0.000000 21 H 6.499232 4.917732 2.175726 1.095198 1.767675 22 H 6.389662 4.761290 2.175899 1.092901 1.766113 23 C 6.602446 4.293349 1.532432 2.526087 3.486491 24 H 6.622602 4.183352 2.183754 3.485054 4.337615 25 H 7.191377 4.924793 2.178921 2.759963 3.768499 26 H 7.278746 5.051956 2.178348 2.805893 3.811592 27 H 4.710568 2.566347 1.096565 2.139417 2.497995 28 H 5.519787 3.767238 2.161462 2.765478 3.101585 29 H 4.826166 2.657031 2.158728 3.478433 3.815078 21 22 23 24 25 21 H 0.000000 22 H 1.765556 0.000000 23 C 2.788546 2.770163 0.000000 24 H 3.804222 3.767472 1.093117 0.000000 25 H 3.111323 2.553938 1.092965 1.767278 0.000000 26 H 2.623006 3.154086 1.094712 1.767185 1.765061 27 H 3.060158 2.480622 2.141922 2.487537 2.496138 28 H 2.597099 3.777125 2.792057 3.160287 3.791079 29 H 3.781788 4.312133 2.664574 2.453589 3.684398 26 27 28 29 26 H 0.000000 27 H 3.063020 0.000000 28 H 2.612802 3.049327 0.000000 29 H 3.002498 2.507967 1.754992 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 -2.325347 0.006954 -0.884510 2 6 0 -0.842950 -0.021754 -0.602005 3 6 0 -0.200192 -1.223622 -0.275510 4 6 0 1.157655 -1.261411 -0.013116 5 6 0 1.928900 -0.093418 -0.067443 6 6 0 1.294749 1.107540 -0.395032 7 6 0 -0.070046 1.138825 -0.657287 8 1 0 -0.543028 2.081294 -0.910839 9 1 0 1.861208 2.028707 -0.449564 10 6 0 3.393717 -0.184220 0.222453 11 6 0 4.237009 1.074196 0.152024 12 1 0 5.267674 0.816699 0.385959 13 1 0 4.191161 1.519125 -0.845906 14 1 0 3.878181 1.824977 0.860803 15 8 0 3.910919 -1.254454 0.482487 16 1 0 1.653294 -2.191535 0.234902 17 1 0 -0.775592 -2.142551 -0.235224 18 6 0 -3.225567 -0.233054 0.349202 19 6 0 -3.069131 0.876608 1.392766 20 1 0 -2.032767 0.978286 1.721503 21 1 0 -3.387782 1.841561 0.984371 22 1 0 -3.682027 0.672532 2.274324 23 6 0 -4.688807 -0.383090 -0.080640 24 1 0 -4.815350 -1.206933 -0.787870 25 1 0 -5.333425 -0.577765 0.780256 26 1 0 -5.049953 0.530261 -0.564125 27 1 0 -2.910273 -1.176158 0.811372 28 1 0 -2.591061 0.971756 -1.329414 29 1 0 -2.557554 -0.755950 -1.635854 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2750971 0.3324471 0.3153053 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 749.0049100053 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= 1.00D-06 NBF= 447 NBsUse= 446 1.00D-06 EigRej= 8.84D-07 NBFU= 446 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146495/Gau-2730743.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999555 0.029802 -0.000040 -0.000962 Ang= 3.42 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) = -542.316473207 A.U. after 11 cycles NFock= 11 Conv=0.98D-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 -0.000163128 0.000253821 -0.000275312 2 6 0.000001245 0.000148236 0.000478957 3 6 -0.000185156 0.000287781 -0.000360557 4 6 -0.000262945 -0.000200927 0.000610967 5 6 0.000149936 -0.000998374 -0.000328682 6 6 0.000316115 -0.000167634 0.000398184 7 6 0.000102693 -0.000047241 -0.000250046 8 1 0.000044080 0.000142484 0.000103320 9 1 0.000066808 -0.000052202 -0.000127330 10 6 -0.000424335 0.003725500 0.000027413 11 6 -0.000108069 -0.001014511 -0.000378709 12 1 -0.000048123 -0.000088373 -0.000030917 13 1 0.000366899 -0.000126425 0.000012675 14 1 -0.000191577 -0.000041385 0.000279876 15 8 0.000239887 -0.001326956 -0.000125948 16 1 -0.000033019 -0.000014894 -0.000190139 17 1 -0.000090609 0.000037868 0.000016088 18 6 0.000228431 -0.000419796 -0.000029491 19 6 -0.000270800 -0.000259105 0.000052594 20 1 0.000025863 -0.000184526 -0.000216964 21 1 0.000124921 -0.000037382 0.000084955 22 1 -0.000029592 0.000127733 0.000064321 23 6 -0.000046246 -0.000001796 0.000191853 24 1 -0.000031247 -0.000036579 -0.000072340 25 1 -0.000042634 0.000141042 0.000088954 26 1 0.000093489 0.000007474 0.000030156 27 1 -0.000065317 0.000177089 -0.000138924 28 1 0.000187503 0.000203517 -0.000082028 29 1 0.000044927 -0.000234440 0.000167073 ------------------------------------------------------------------- Cartesian Forces: Max 0.003725500 RMS 0.000490215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000603946 RMS 0.000192152 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 Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -8.41D-05 DEPred=-1.39D-04 R= 6.06D-01 TightC=F SS= 1.41D+00 RLast= 2.47D-01 DXNew= 2.0994D+00 7.4169D-01 Trust test= 6.06D-01 RLast= 2.47D-01 DXMaxT set to 1.25D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00198 0.00247 0.00284 0.00463 0.00481 Eigenvalues --- 0.01904 0.02535 0.02648 0.02744 0.02814 Eigenvalues --- 0.02825 0.02829 0.02834 0.02839 0.02844 Eigenvalues --- 0.02897 0.03444 0.03840 0.04666 0.04871 Eigenvalues --- 0.05331 0.05359 0.05391 0.05458 0.05479 Eigenvalues --- 0.07026 0.07330 0.09676 0.13020 0.15339 Eigenvalues --- 0.15830 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16013 Eigenvalues --- 0.16177 0.16285 0.16726 0.16965 0.21255 Eigenvalues --- 0.22006 0.22966 0.23860 0.24419 0.24994 Eigenvalues --- 0.25027 0.25650 0.28278 0.28566 0.28628 Eigenvalues --- 0.29862 0.30902 0.31827 0.31960 0.32136 Eigenvalues --- 0.32147 0.32155 0.32172 0.32184 0.32198 Eigenvalues --- 0.32205 0.32210 0.32243 0.32872 0.33256 Eigenvalues --- 0.33309 0.33332 0.33674 0.41598 0.50187 Eigenvalues --- 0.51067 0.55735 0.56129 0.56368 0.57619 Eigenvalues --- 0.98514 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.30116182D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.22610 -0.22610 Iteration 1 RMS(Cart)= 0.02599890 RMS(Int)= 0.00021275 Iteration 2 RMS(Cart)= 0.00030793 RMS(Int)= 0.00003938 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00003938 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85226 0.00014 0.00001 0.00050 0.00052 2.85277 R2 2.92147 0.00036 0.00039 0.00159 0.00198 2.92346 R3 2.06956 -0.00015 0.00023 -0.00039 -0.00017 2.06939 R4 2.07049 -0.00023 0.00001 -0.00076 -0.00075 2.06973 R5 2.64846 -0.00033 -0.00015 -0.00054 -0.00069 2.64777 R6 2.63709 -0.00024 -0.00022 -0.00041 -0.00063 2.63646 R7 2.61441 0.00011 -0.00028 0.00006 -0.00023 2.61418 R8 2.05028 -0.00008 0.00023 -0.00021 0.00002 2.05030 R9 2.64695 -0.00041 -0.00042 -0.00081 -0.00123 2.64572 R10 2.04606 -0.00012 0.00020 -0.00029 -0.00009 2.04597 R11 2.64005 -0.00037 -0.00070 -0.00088 -0.00157 2.63848 R12 2.82700 -0.00019 0.00276 0.00047 0.00323 2.83023 R13 2.62694 0.00003 -0.00010 -0.00000 -0.00010 2.62684 R14 2.04615 -0.00011 0.00021 -0.00023 -0.00002 2.04613 R15 2.04950 -0.00011 0.00020 -0.00031 -0.00011 2.04939 R16 2.86573 0.00008 -0.00028 0.00034 0.00006 2.86579 R17 2.29935 -0.00009 -0.00065 -0.00022 -0.00087 2.29848 R18 2.05564 -0.00005 0.00001 -0.00041 -0.00040 2.05523 R19 2.06658 -0.00034 0.00035 -0.00069 -0.00033 2.06624 R20 2.06560 0.00006 0.00024 0.00018 0.00042 2.06601 R21 2.89372 0.00037 0.00028 0.00141 0.00169 2.89540 R22 2.89588 -0.00023 -0.00046 -0.00101 -0.00147 2.89440 R23 2.07221 -0.00012 0.00019 -0.00040 -0.00020 2.07201 R24 2.06358 -0.00019 0.00028 -0.00050 -0.00022 2.06336 R25 2.06962 -0.00015 0.00020 -0.00045 -0.00025 2.06938 R26 2.06528 -0.00014 0.00015 -0.00042 -0.00028 2.06501 R27 2.06569 -0.00003 0.00012 -0.00009 0.00003 2.06572 R28 2.06540 -0.00017 0.00023 -0.00047 -0.00024 2.06517 R29 2.06871 -0.00010 0.00014 -0.00037 -0.00024 2.06847 A1 2.00378 0.00010 -0.00173 0.00001 -0.00173 2.00206 A2 1.90825 0.00007 0.00019 0.00144 0.00162 1.90987 A3 1.89997 -0.00012 0.00044 -0.00160 -0.00115 1.89881 A4 1.89618 -0.00003 0.00005 0.00071 0.00075 1.89694 A5 1.89202 -0.00002 0.00102 -0.00008 0.00094 1.89296 A6 1.85815 -0.00001 0.00018 -0.00053 -0.00036 1.85779 A7 2.10638 -0.00021 -0.00042 -0.00087 -0.00130 2.10508 A8 2.11851 0.00020 0.00040 0.00081 0.00121 2.11972 A9 2.05829 0.00001 0.00002 0.00007 0.00009 2.05838 A10 2.11499 0.00000 -0.00003 0.00004 0.00001 2.11500 A11 2.08489 -0.00003 -0.00039 -0.00027 -0.00066 2.08423 A12 2.08327 0.00003 0.00042 0.00024 0.00066 2.08394 A13 2.10630 -0.00004 -0.00030 -0.00035 -0.00065 2.10566 A14 2.11320 -0.00013 0.00022 -0.00066 -0.00044 2.11276 A15 2.06368 0.00017 0.00007 0.00101 0.00108 2.06476 A16 2.06687 0.00006 0.00065 0.00054 0.00119 2.06806 A17 2.07260 0.00000 -0.00081 -0.00029 -0.00110 2.07150 A18 2.14371 -0.00006 0.00017 -0.00026 -0.00009 2.14362 A19 2.10509 0.00002 -0.00042 -0.00019 -0.00062 2.10447 A20 2.10096 0.00007 0.00043 0.00061 0.00104 2.10199 A21 2.07714 -0.00010 -0.00001 -0.00041 -0.00042 2.07672 A22 2.11482 -0.00006 0.00009 -0.00011 -0.00002 2.11480 A23 2.08338 0.00009 -0.00019 0.00037 0.00017 2.08356 A24 2.08498 -0.00004 0.00011 -0.00026 -0.00015 2.08483 A25 2.07731 -0.00022 -0.00080 -0.00101 -0.00208 2.07523 A26 2.10715 -0.00005 -0.00044 -0.00037 -0.00108 2.10607 A27 2.09838 0.00029 0.00118 0.00255 0.00345 2.10183 A28 1.89701 0.00001 0.00071 -0.00033 0.00039 1.89740 A29 1.93551 -0.00034 0.00030 -0.00079 -0.00049 1.93502 A30 1.93618 0.00052 -0.00072 0.00253 0.00181 1.93799 A31 1.90951 0.00005 -0.00012 -0.00044 -0.00056 1.90895 A32 1.91153 -0.00025 -0.00017 -0.00129 -0.00146 1.91007 A33 1.87392 -0.00001 -0.00002 0.00028 0.00026 1.87418 A34 1.95180 0.00037 -0.00113 0.00206 0.00093 1.95273 A35 1.92556 -0.00025 0.00157 -0.00068 0.00089 1.92645 A36 1.87804 -0.00007 -0.00001 -0.00030 -0.00031 1.87773 A37 1.93869 -0.00011 0.00004 -0.00054 -0.00050 1.93819 A38 1.88246 0.00000 -0.00078 0.00081 0.00002 1.88248 A39 1.88448 0.00006 0.00030 -0.00143 -0.00113 1.88334 A40 1.94936 0.00025 -0.00048 0.00143 0.00095 1.95031 A41 1.93331 0.00005 -0.00037 0.00025 -0.00013 1.93319 A42 1.93596 -0.00012 0.00091 -0.00040 0.00051 1.93647 A43 1.88215 -0.00009 0.00040 0.00018 0.00058 1.88273 A44 1.88261 -0.00011 -0.00045 -0.00131 -0.00176 1.88085 A45 1.87774 0.00001 -0.00001 -0.00023 -0.00023 1.87750 A46 1.94529 0.00012 -0.00019 0.00071 0.00052 1.94581 A47 1.93870 -0.00005 0.00015 -0.00014 0.00001 1.93871 A48 1.93607 0.00001 -0.00006 -0.00024 -0.00030 1.93577 A49 1.88294 -0.00004 0.00014 -0.00022 -0.00007 1.88286 A50 1.88060 -0.00006 0.00019 -0.00011 0.00008 1.88067 A51 1.87750 0.00002 -0.00023 -0.00003 -0.00025 1.87724 D1 1.22291 0.00005 0.01108 0.01812 0.02920 1.25211 D2 -1.91945 0.00008 0.01234 0.01964 0.03198 -1.88747 D3 -2.92448 0.00014 0.01006 0.02016 0.03021 -2.89427 D4 0.21634 0.00017 0.01131 0.02168 0.03299 0.24933 D5 -0.90114 0.00010 0.01061 0.01942 0.03004 -0.87111 D6 2.23968 0.00013 0.01187 0.02094 0.03282 2.27249 D7 1.11602 0.00015 0.00735 -0.00029 0.00706 1.12308 D8 -3.00011 0.00009 0.00775 -0.00001 0.00774 -2.99237 D9 -0.94821 -0.00002 0.00896 -0.00228 0.00669 -0.94152 D10 -1.02627 0.00001 0.00829 -0.00272 0.00557 -1.02070 D11 1.14078 -0.00005 0.00869 -0.00243 0.00626 1.14704 D12 -3.09051 -0.00016 0.00990 -0.00470 0.00520 -3.08531 D13 -3.03879 0.00005 0.00751 -0.00242 0.00509 -3.03370 D14 -0.87174 -0.00002 0.00791 -0.00213 0.00578 -0.86596 D15 1.18016 -0.00013 0.00912 -0.00440 0.00472 1.18488 D16 -3.14024 0.00009 0.00076 0.00329 0.00405 -3.13619 D17 0.00983 0.00006 0.00072 0.00227 0.00299 0.01282 D18 0.00210 0.00007 -0.00046 0.00182 0.00136 0.00347 D19 -3.13102 0.00003 -0.00049 0.00080 0.00030 -3.13071 D20 3.14051 -0.00010 -0.00085 -0.00359 -0.00445 3.13607 D21 -0.00265 -0.00009 -0.00062 -0.00308 -0.00370 -0.00635 D22 -0.00183 -0.00007 0.00037 -0.00211 -0.00174 -0.00357 D23 3.13819 -0.00006 0.00060 -0.00160 -0.00099 3.13720 D24 -0.00011 -0.00005 0.00030 -0.00131 -0.00101 -0.00112 D25 -3.13708 -0.00001 0.00001 -0.00040 -0.00039 -3.13746 D26 3.13301 -0.00002 0.00033 -0.00028 0.00005 3.13306 D27 -0.00395 0.00002 0.00004 0.00062 0.00067 -0.00328 D28 -0.00215 0.00005 -0.00004 0.00100 0.00096 -0.00120 D29 -3.14032 0.00007 0.00019 0.00166 0.00185 -3.13846 D30 3.13494 0.00000 0.00024 0.00011 0.00035 3.13529 D31 -0.00322 0.00002 0.00047 0.00078 0.00125 -0.00198 D32 0.00242 -0.00005 -0.00005 -0.00128 -0.00133 0.00109 D33 -3.13773 -0.00002 -0.00020 -0.00038 -0.00058 -3.13830 D34 3.14044 -0.00008 -0.00029 -0.00197 -0.00227 3.13817 D35 0.00029 -0.00004 -0.00044 -0.00107 -0.00151 -0.00123 D36 3.13121 0.00045 -0.00478 0.02200 0.01720 -3.13477 D37 0.01766 -0.00059 0.00430 -0.02616 -0.02185 -0.00419 D38 -0.00680 0.00047 -0.00454 0.02270 0.01814 0.01134 D39 -3.12035 -0.00057 0.00453 -0.02547 -0.02091 -3.14126 D40 -0.00042 0.00007 -0.00012 0.00188 0.00176 0.00134 D41 -3.14045 0.00006 -0.00035 0.00137 0.00102 -3.13943 D42 3.13974 0.00003 0.00003 0.00100 0.00102 3.14076 D43 -0.00028 0.00002 -0.00021 0.00049 0.00028 -0.00000 D44 -3.13681 -0.00047 0.00581 -0.02414 -0.01834 3.12803 D45 -1.03706 -0.00060 0.00630 -0.02538 -0.01909 -1.05615 D46 1.04372 -0.00049 0.00600 -0.02390 -0.01791 1.02582 D47 -0.02311 0.00056 -0.00321 0.02373 0.02054 -0.00258 D48 2.07664 0.00042 -0.00271 0.02249 0.01979 2.09643 D49 -2.12577 0.00053 -0.00301 0.02397 0.02097 -2.10479 D50 -1.00243 -0.00016 0.00982 -0.00467 0.00515 -0.99728 D51 1.09598 -0.00007 0.00975 -0.00332 0.00644 1.10242 D52 -3.10322 -0.00010 0.01009 -0.00370 0.00639 -3.09683 D53 3.12108 -0.00002 0.00857 -0.00489 0.00367 3.12475 D54 -1.06370 0.00006 0.00850 -0.00354 0.00496 -1.05874 D55 1.02028 0.00003 0.00884 -0.00392 0.00492 1.02520 D56 1.05918 -0.00003 0.00866 -0.00334 0.00532 1.06449 D57 -3.12561 0.00006 0.00859 -0.00198 0.00661 -3.11900 D58 -1.04162 0.00003 0.00893 -0.00237 0.00657 -1.03505 D59 1.01704 -0.00014 0.00943 0.00240 0.01182 1.02887 D60 3.11737 -0.00014 0.00958 0.00251 0.01209 3.12946 D61 -1.07853 -0.00015 0.00935 0.00223 0.01158 -1.06695 D62 -3.09156 0.00008 0.00914 0.00417 0.01331 -3.07824 D63 -0.99123 0.00008 0.00929 0.00429 0.01358 -0.97765 D64 1.09605 0.00007 0.00907 0.00400 0.01307 1.10912 D65 -1.03088 0.00005 0.00840 0.00397 0.01237 -1.01851 D66 1.06945 0.00004 0.00855 0.00408 0.01263 1.08208 D67 -3.12645 0.00004 0.00833 0.00380 0.01213 -3.11433 Item Value Threshold Converged? Maximum Force 0.000604 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.093692 0.001800 NO RMS Displacement 0.026028 0.001200 NO Predicted change in Energy=-6.590786D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057255 -0.149334 -0.003148 2 6 0 -0.035778 -0.105844 1.505693 3 6 0 1.159101 0.138293 2.195516 4 6 0 1.193449 0.174405 3.577982 5 6 0 0.028366 -0.031927 4.326418 6 6 0 -1.166584 -0.273022 3.645680 7 6 0 -1.194301 -0.307893 2.256331 8 1 0 -2.132936 -0.494668 1.746233 9 1 0 -2.086859 -0.433766 4.193065 10 6 0 0.114978 0.020734 5.820679 11 6 0 -1.142322 -0.210959 6.636351 12 1 0 -0.889399 -0.149716 7.692342 13 1 0 -1.902707 0.538814 6.401407 14 1 0 -1.574004 -1.192259 6.421926 15 8 0 1.177210 0.234127 6.373423 16 1 0 2.117194 0.366992 4.108832 17 1 0 2.072521 0.308840 1.635392 18 6 0 0.614225 -1.397235 -0.623752 19 6 0 -0.126474 -2.686923 -0.255444 20 1 0 -0.198258 -2.817359 0.826239 21 1 0 -1.143513 -2.679936 -0.661342 22 1 0 0.385610 -3.561775 -0.663508 23 6 0 0.726631 -1.242173 -2.143383 24 1 0 1.309115 -0.357504 -2.413591 25 1 0 1.210896 -2.112815 -2.592570 26 1 0 -0.263070 -1.142500 -2.600194 27 1 0 1.629698 -1.464443 -0.215685 28 1 0 -1.093179 -0.097148 -0.354335 29 1 0 0.446296 0.743458 -0.389084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509621 0.000000 3 C 2.529106 1.401141 0.000000 4 C 3.807041 2.425679 1.383364 0.000000 5 C 4.332004 2.822422 2.418321 1.400053 0.000000 6 C 3.815738 2.426151 2.771455 2.403025 1.396222 7 C 2.534415 1.395154 2.396097 2.771412 2.419986 8 H 2.736428 2.146418 3.382307 3.855878 3.397456 9 H 4.669946 3.396532 3.854051 3.392436 2.157182 10 C 5.828855 4.319473 3.774363 2.493271 1.497695 11 C 6.727861 5.249680 5.013934 3.867552 2.595834 12 H 7.740351 6.245415 5.873192 4.622907 3.490790 13 H 6.700564 5.279111 5.217719 4.206032 2.891430 14 H 6.683547 5.264578 5.206032 4.196973 2.881860 15 O 6.506274 5.028092 4.179044 2.796126 2.362384 16 H 4.680086 3.411040 2.151981 1.082680 2.137682 17 H 2.725928 2.152605 1.084970 2.136467 3.396514 18 C 1.547027 2.573855 3.256226 4.523286 5.168314 19 C 2.551040 3.125988 3.954967 4.962314 5.297777 20 H 2.797521 2.800066 3.528912 4.296463 4.478977 21 H 2.831453 3.542467 4.626672 5.619656 5.767408 22 H 3.503850 4.102008 4.739496 5.709807 6.122647 23 C 2.527723 3.897213 4.573704 5.912583 6.618957 24 H 2.778585 4.151248 4.638123 6.016249 6.868335 25 H 3.488348 4.730528 5.291119 6.580835 7.321261 26 H 2.788079 4.240829 5.163511 6.482712 7.021130 27 H 2.149534 2.753679 2.933278 4.155484 5.024646 28 H 1.095077 2.139597 3.410269 4.556920 4.813685 29 H 1.095256 2.131640 2.748540 4.076723 4.797066 6 7 8 9 10 6 C 0.000000 7 C 1.390063 0.000000 8 H 2.142629 1.084490 0.000000 9 H 1.082763 2.136222 2.448023 0.000000 10 C 2.541518 3.811402 4.681865 2.775569 0.000000 11 C 2.991414 4.381401 4.997505 2.628962 1.516512 12 H 4.058018 5.446852 6.084536 3.709384 2.130950 13 H 2.965634 4.289570 4.774069 2.420041 2.162569 14 H 2.952716 4.275332 4.760372 2.409596 2.164604 15 O 3.631963 4.782081 5.735773 3.981732 1.216306 16 H 3.377473 3.853989 4.938414 4.280464 2.656912 17 H 3.856373 3.382018 4.282963 4.938987 4.629427 18 C 4.760586 3.571037 3.738763 5.605876 6.617444 19 C 4.703989 3.620643 3.583097 5.358084 6.656499 20 H 3.919253 3.055271 3.159788 4.536942 5.753027 21 H 4.933984 3.760583 3.398643 5.431432 7.134004 22 H 5.638644 4.648583 4.642959 6.283617 7.412982 23 C 6.167395 4.890842 4.885181 6.979958 8.086738 24 H 6.546066 5.298841 5.400987 7.428752 8.328999 25 H 6.924811 5.705660 5.711814 7.729116 8.748475 26 H 6.370500 5.014937 4.775721 7.069433 8.509238 27 H 4.914144 3.927269 4.352815 5.857659 6.398267 28 H 4.004552 2.621109 2.377289 4.666857 6.293197 29 H 4.462503 3.285592 3.570010 5.366453 6.260451 11 12 13 14 15 11 C 0.000000 12 H 1.087583 0.000000 13 H 1.093408 1.779713 0.000000 14 H 1.093287 1.780319 1.762123 0.000000 15 O 2.376440 2.481483 3.095078 3.099372 0.000000 16 H 4.164953 4.706181 4.630878 4.626728 2.455523 17 H 5.967830 6.757949 6.210492 6.201721 4.822457 18 C 7.563187 8.542517 7.709480 7.380510 7.206854 19 C 7.393186 8.377755 7.607500 6.994043 7.360299 20 H 6.437545 7.398470 6.726926 5.987098 6.478790 21 H 7.704036 8.732160 7.798663 7.250600 7.960241 22 H 8.176215 9.115263 8.483174 7.723864 8.034544 23 C 9.035492 10.027288 9.115852 8.869044 8.655545 24 H 9.377231 10.344395 9.424615 9.331428 8.807896 25 H 9.712244 10.679157 9.880145 9.479675 9.268133 26 H 9.324946 10.359257 9.302905 9.117000 9.192133 27 H 7.497048 8.403050 7.763815 7.375342 6.819548 28 H 6.991785 8.049428 6.833727 6.881001 7.108244 29 H 7.265766 8.239616 7.188217 7.363319 6.820934 16 17 18 19 20 16 H 0.000000 17 H 2.474526 0.000000 18 C 5.269607 3.184501 0.000000 19 C 5.779910 4.169585 1.532182 0.000000 20 H 5.126093 3.947693 2.186173 1.091882 0.000000 21 H 6.532270 4.954861 2.176322 1.095066 1.767849 22 H 6.419411 4.807523 2.176943 1.092754 1.764768 23 C 6.604034 4.300722 1.531652 2.525748 3.486443 24 H 6.612101 4.173855 2.183446 3.484926 4.338151 25 H 7.202750 4.947977 2.178145 2.753237 3.764353 26 H 7.277036 5.049907 2.177352 2.811006 3.814420 27 H 4.721574 2.601368 1.096458 2.140135 2.501481 28 H 5.517407 3.761049 2.162877 2.766087 3.097448 29 H 4.812990 2.632870 2.160054 3.480437 3.817312 21 22 23 24 25 21 H 0.000000 22 H 1.765180 0.000000 23 C 2.785865 2.772522 0.000000 24 H 3.805188 3.766034 1.093133 0.000000 25 H 3.097501 2.549875 1.092840 1.767144 0.000000 26 H 2.626412 3.166139 1.094586 1.767146 1.764694 27 H 3.060512 2.479335 2.140316 2.481709 2.499072 28 H 2.601458 3.779689 2.797049 3.174797 3.792278 29 H 3.784342 4.314397 2.664373 2.460731 3.687581 26 27 28 29 26 H 0.000000 27 H 3.061389 0.000000 28 H 2.612609 3.050045 0.000000 29 H 2.991495 2.511042 1.754368 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 -2.326673 -0.032780 -0.884763 2 6 0 -0.842882 -0.048392 -0.607136 3 6 0 -0.194046 -1.241396 -0.262246 4 6 0 1.163825 -1.268027 0.000761 5 6 0 1.928074 -0.097278 -0.072838 6 6 0 1.288730 1.094813 -0.418662 7 6 0 -0.076045 1.114722 -0.681849 8 1 0 -0.553643 2.050497 -0.950817 9 1 0 1.849980 2.018172 -0.487818 10 6 0 3.395355 -0.177124 0.216653 11 6 0 4.226151 1.089662 0.147099 12 1 0 5.255895 0.845820 0.398110 13 1 0 4.190387 1.524346 -0.855554 14 1 0 3.850692 1.844008 0.843711 15 8 0 3.912241 -1.237179 0.514160 16 1 0 1.663795 -2.191746 0.263382 17 1 0 -0.765415 -2.162078 -0.207082 18 6 0 -3.220319 -0.215912 0.364697 19 6 0 -3.066795 0.945787 1.351848 20 1 0 -2.029349 1.074298 1.667119 21 1 0 -3.399569 1.885997 0.899701 22 1 0 -3.669420 0.779225 2.248070 23 6 0 -4.684046 -0.397039 -0.048409 24 1 0 -4.811161 -1.263506 -0.702640 25 1 0 -5.324364 -0.539738 0.825621 26 1 0 -5.050169 0.483496 -0.585746 27 1 0 -2.897133 -1.132861 0.871624 28 1 0 -2.595872 0.909424 -1.373614 29 1 0 -2.560554 -0.830141 -1.598277 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2642312 0.3330921 0.3154907 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 749.0616018229 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= 1.01D-06 NBF= 447 NBsUse= 446 1.00D-06 EigRej= 8.85D-07 NBFU= 446 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146495/Gau-2730743.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999892 0.014662 -0.000116 -0.000492 Ang= 1.68 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) = -542.316516994 A.U. after 11 cycles NFock= 11 Conv=0.85D-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 -0.000034579 0.000009065 -0.000074155 2 6 -0.000026691 0.000129026 0.000032221 3 6 0.000044632 0.000086777 -0.000443259 4 6 0.000008130 0.000024635 0.000302005 5 6 0.000167818 0.000492074 0.001109227 6 6 -0.000156848 0.000012474 -0.000004630 7 6 -0.000162633 -0.000276891 -0.000276153 8 1 0.000008599 0.000107657 0.000069873 9 1 0.000091024 0.000043273 -0.000074607 10 6 0.000050191 -0.001599150 -0.001233917 11 6 -0.000225062 0.000541405 -0.000084167 12 1 0.000023929 0.000012898 0.000157094 13 1 0.000046737 -0.000114724 0.000102909 14 1 0.000226669 0.000146456 -0.000014103 15 8 -0.000082172 0.000500478 0.000365765 16 1 -0.000062868 0.000003297 -0.000104566 17 1 -0.000042995 0.000033334 0.000033941 18 6 0.000099560 -0.000620979 0.000389073 19 6 -0.000129470 0.000088904 0.000058939 20 1 -0.000007181 -0.000046443 -0.000127794 21 1 0.000031593 -0.000010112 0.000099645 22 1 0.000074490 0.000149664 -0.000107958 23 6 -0.000189021 0.000142481 -0.000118001 24 1 -0.000085477 -0.000004923 -0.000040599 25 1 0.000053752 0.000097180 0.000060991 26 1 0.000020375 -0.000004100 -0.000075120 27 1 -0.000051314 0.000178252 0.000064896 28 1 0.000110117 0.000065300 -0.000043548 29 1 0.000198694 -0.000187308 -0.000024004 ------------------------------------------------------------------- Cartesian Forces: Max 0.001599150 RMS 0.000301435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000720719 RMS 0.000139597 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 4 5 6 DE= -4.38D-05 DEPred=-6.59D-05 R= 6.64D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 2.0994D+00 3.2680D-01 Trust test= 6.64D-01 RLast= 1.09D-01 DXMaxT set to 1.25D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00220 0.00248 0.00283 0.00394 0.00472 Eigenvalues --- 0.01899 0.02580 0.02741 0.02766 0.02801 Eigenvalues --- 0.02826 0.02833 0.02838 0.02839 0.02844 Eigenvalues --- 0.03432 0.03631 0.03831 0.04666 0.04890 Eigenvalues --- 0.05329 0.05344 0.05387 0.05462 0.05478 Eigenvalues --- 0.07005 0.07351 0.09687 0.13026 0.15271 Eigenvalues --- 0.15921 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16012 0.16103 Eigenvalues --- 0.16216 0.16495 0.16760 0.17286 0.21649 Eigenvalues --- 0.22034 0.23030 0.23916 0.24470 0.24960 Eigenvalues --- 0.25023 0.25958 0.28334 0.28617 0.28896 Eigenvalues --- 0.29940 0.30910 0.31827 0.31952 0.32140 Eigenvalues --- 0.32155 0.32171 0.32181 0.32197 0.32204 Eigenvalues --- 0.32208 0.32218 0.32325 0.32889 0.33256 Eigenvalues --- 0.33315 0.33350 0.33616 0.42088 0.50188 Eigenvalues --- 0.51063 0.55499 0.56142 0.56368 0.58211 Eigenvalues --- 0.98540 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-2.98920002D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.97397 -0.02379 0.04982 Iteration 1 RMS(Cart)= 0.00588550 RMS(Int)= 0.00001984 Iteration 2 RMS(Cart)= 0.00002573 RMS(Int)= 0.00000304 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85277 -0.00006 -0.00002 -0.00005 -0.00007 2.85270 R2 2.92346 -0.00014 -0.00014 -0.00013 -0.00027 2.92319 R3 2.06939 -0.00009 -0.00005 -0.00011 -0.00016 2.06924 R4 2.06973 -0.00005 0.00002 -0.00011 -0.00010 2.06964 R5 2.64777 -0.00003 0.00005 -0.00036 -0.00031 2.64746 R6 2.63646 0.00004 0.00006 -0.00024 -0.00017 2.63629 R7 2.61418 0.00033 0.00007 0.00025 0.00032 2.61450 R8 2.05030 -0.00005 -0.00005 0.00001 -0.00004 2.05026 R9 2.64572 0.00005 0.00013 -0.00030 -0.00017 2.64555 R10 2.04597 -0.00010 -0.00004 -0.00014 -0.00018 2.04578 R11 2.63848 0.00028 0.00019 -0.00004 0.00015 2.63863 R12 2.83023 -0.00072 -0.00069 -0.00077 -0.00147 2.82877 R13 2.62684 0.00019 0.00002 0.00008 0.00010 2.62694 R14 2.04613 -0.00012 -0.00005 -0.00018 -0.00022 2.04590 R15 2.04939 -0.00006 -0.00004 -0.00003 -0.00007 2.04932 R16 2.86579 -0.00006 0.00006 -0.00016 -0.00010 2.86569 R17 2.29848 0.00018 0.00017 -0.00004 0.00013 2.29861 R18 2.05523 0.00016 0.00001 0.00047 0.00048 2.05572 R19 2.06624 -0.00013 -0.00007 -0.00028 -0.00035 2.06589 R20 2.06601 -0.00022 -0.00006 -0.00030 -0.00036 2.06565 R21 2.89540 -0.00016 -0.00011 -0.00014 -0.00025 2.89516 R22 2.89440 0.00018 0.00014 0.00027 0.00041 2.89481 R23 2.07201 -0.00003 -0.00004 0.00002 -0.00001 2.07199 R24 2.06336 -0.00012 -0.00006 -0.00019 -0.00024 2.06312 R25 2.06938 -0.00007 -0.00004 -0.00007 -0.00011 2.06927 R26 2.06501 -0.00004 -0.00002 -0.00003 -0.00005 2.06496 R27 2.06572 -0.00004 -0.00003 0.00002 -0.00001 2.06571 R28 2.06517 -0.00008 -0.00004 -0.00009 -0.00014 2.06503 R29 2.06847 0.00001 -0.00002 0.00012 0.00009 2.06856 A1 2.00206 0.00021 0.00043 0.00023 0.00065 2.00271 A2 1.90987 -0.00002 -0.00008 0.00094 0.00086 1.91073 A3 1.89881 0.00001 -0.00007 -0.00024 -0.00030 1.89851 A4 1.89694 -0.00005 -0.00003 0.00024 0.00021 1.89715 A5 1.89296 -0.00023 -0.00025 -0.00148 -0.00173 1.89123 A6 1.85779 0.00007 -0.00003 0.00029 0.00026 1.85805 A7 2.10508 -0.00013 0.00013 -0.00057 -0.00044 2.10464 A8 2.11972 0.00008 -0.00012 0.00045 0.00033 2.12005 A9 2.05838 0.00005 -0.00001 0.00012 0.00011 2.05849 A10 2.11500 0.00002 0.00001 0.00003 0.00004 2.11504 A11 2.08423 0.00000 0.00010 -0.00009 0.00001 2.08424 A12 2.08394 -0.00002 -0.00011 0.00006 -0.00005 2.08389 A13 2.10566 0.00004 0.00008 0.00007 0.00015 2.10580 A14 2.11276 -0.00008 -0.00004 -0.00056 -0.00060 2.11216 A15 2.06476 0.00004 -0.00004 0.00050 0.00045 2.06521 A16 2.06806 -0.00018 -0.00017 -0.00031 -0.00049 2.06757 A17 2.07150 0.00016 0.00021 0.00028 0.00049 2.07199 A18 2.14362 0.00002 -0.00003 0.00003 0.00000 2.14362 A19 2.10447 0.00014 0.00011 0.00039 0.00050 2.10497 A20 2.10199 -0.00006 -0.00012 0.00009 -0.00003 2.10196 A21 2.07672 -0.00009 0.00001 -0.00048 -0.00047 2.07625 A22 2.11480 -0.00008 -0.00002 -0.00030 -0.00032 2.11448 A23 2.08356 0.00009 0.00004 0.00040 0.00044 2.08400 A24 2.08483 -0.00001 -0.00002 -0.00010 -0.00012 2.08471 A25 2.07523 0.00019 0.00023 0.00039 0.00060 2.07582 A26 2.10607 0.00029 0.00013 0.00085 0.00096 2.10703 A27 2.10183 -0.00047 -0.00035 -0.00113 -0.00150 2.10034 A28 1.89740 0.00002 -0.00017 0.00034 0.00017 1.89757 A29 1.93502 0.00018 -0.00005 0.00061 0.00056 1.93558 A30 1.93799 -0.00026 0.00011 -0.00084 -0.00073 1.93727 A31 1.90895 -0.00006 0.00004 -0.00022 -0.00018 1.90877 A32 1.91007 0.00005 0.00008 -0.00047 -0.00040 1.90967 A33 1.87418 0.00006 -0.00000 0.00057 0.00056 1.87474 A34 1.95273 0.00034 0.00022 0.00131 0.00154 1.95427 A35 1.92645 -0.00035 -0.00037 -0.00196 -0.00233 1.92412 A36 1.87773 -0.00008 0.00001 -0.00087 -0.00086 1.87686 A37 1.93819 -0.00003 0.00000 -0.00033 -0.00033 1.93787 A38 1.88248 -0.00003 0.00017 0.00122 0.00140 1.88388 A39 1.88334 0.00015 -0.00004 0.00067 0.00064 1.88398 A40 1.95031 0.00013 0.00008 0.00076 0.00084 1.95115 A41 1.93319 0.00009 0.00009 0.00046 0.00055 1.93373 A42 1.93647 -0.00030 -0.00021 -0.00138 -0.00160 1.93487 A43 1.88273 -0.00008 -0.00010 0.00003 -0.00007 1.88266 A44 1.88085 0.00008 0.00015 -0.00003 0.00011 1.88096 A45 1.87750 0.00008 0.00001 0.00016 0.00017 1.87767 A46 1.94581 0.00005 0.00003 0.00016 0.00019 1.94600 A47 1.93871 -0.00005 -0.00003 -0.00026 -0.00029 1.93841 A48 1.93577 0.00011 0.00002 0.00061 0.00063 1.93640 A49 1.88286 -0.00002 -0.00003 -0.00029 -0.00032 1.88255 A50 1.88067 -0.00008 -0.00004 -0.00035 -0.00040 1.88028 A51 1.87724 -0.00000 0.00006 0.00011 0.00017 1.87741 D1 1.25211 -0.00001 -0.00320 0.01124 0.00803 1.26015 D2 -1.88747 -0.00000 -0.00355 0.01233 0.00878 -1.87870 D3 -2.89427 0.00005 -0.00300 0.01244 0.00944 -2.88483 D4 0.24933 0.00007 -0.00335 0.01353 0.01018 0.25951 D5 -0.87111 0.00013 -0.00312 0.01317 0.01005 -0.86105 D6 2.27249 0.00014 -0.00347 0.01427 0.01080 2.28329 D7 1.12308 0.00007 -0.00180 -0.00045 -0.00225 1.12083 D8 -2.99237 0.00001 -0.00191 -0.00137 -0.00329 -2.99565 D9 -0.94152 -0.00005 -0.00215 -0.00215 -0.00430 -0.94583 D10 -1.02070 -0.00001 -0.00197 -0.00202 -0.00399 -1.02469 D11 1.14704 -0.00007 -0.00208 -0.00295 -0.00502 1.14201 D12 -3.08531 -0.00013 -0.00232 -0.00373 -0.00604 -3.09135 D13 -3.03370 0.00005 -0.00179 -0.00171 -0.00349 -3.03719 D14 -0.86596 -0.00000 -0.00189 -0.00263 -0.00453 -0.87049 D15 1.18488 -0.00006 -0.00213 -0.00341 -0.00555 1.17934 D16 -3.13619 0.00005 -0.00027 0.00212 0.00185 -3.13434 D17 0.01282 0.00004 -0.00024 0.00165 0.00141 0.01423 D18 0.00347 0.00004 0.00007 0.00106 0.00113 0.00459 D19 -3.13071 0.00003 0.00010 0.00059 0.00069 -3.13002 D20 3.13607 -0.00004 0.00030 -0.00189 -0.00159 3.13448 D21 -0.00635 -0.00007 0.00023 -0.00263 -0.00240 -0.00875 D22 -0.00357 -0.00003 -0.00004 -0.00082 -0.00086 -0.00443 D23 3.13720 -0.00006 -0.00011 -0.00156 -0.00167 3.13553 D24 -0.00112 -0.00001 -0.00004 -0.00032 -0.00036 -0.00148 D25 -3.13746 -0.00002 0.00001 -0.00046 -0.00045 -3.13792 D26 3.13306 0.00000 -0.00007 0.00015 0.00008 3.13314 D27 -0.00328 -0.00001 -0.00003 0.00001 -0.00002 -0.00330 D28 -0.00120 -0.00004 -0.00002 -0.00068 -0.00070 -0.00189 D29 -3.13846 -0.00004 -0.00009 -0.00058 -0.00067 -3.13914 D30 3.13529 -0.00003 -0.00006 -0.00054 -0.00060 3.13469 D31 -0.00198 -0.00003 -0.00014 -0.00045 -0.00058 -0.00256 D32 0.00109 0.00005 0.00005 0.00091 0.00096 0.00205 D33 -3.13830 0.00004 0.00006 0.00070 0.00076 -3.13754 D34 3.13817 0.00005 0.00012 0.00081 0.00094 3.13911 D35 -0.00123 0.00004 0.00014 0.00060 0.00074 -0.00049 D36 -3.13477 -0.00020 0.00060 -0.00589 -0.00529 -3.14006 D37 -0.00419 0.00021 -0.00038 0.00505 0.00468 0.00048 D38 0.01134 -0.00020 0.00053 -0.00579 -0.00527 0.00607 D39 -3.14126 0.00020 -0.00045 0.00515 0.00470 -3.13656 D40 0.00134 -0.00002 -0.00002 -0.00016 -0.00018 0.00116 D41 -3.13943 0.00002 0.00005 0.00058 0.00063 -3.13880 D42 3.14076 -0.00000 -0.00003 0.00005 0.00002 3.14078 D43 -0.00000 0.00003 0.00004 0.00079 0.00083 0.00083 D44 3.12803 0.00017 -0.00080 0.00691 0.00610 3.13414 D45 -1.05615 0.00023 -0.00089 0.00722 0.00633 -1.04982 D46 1.02582 0.00026 -0.00086 0.00779 0.00693 1.03275 D47 -0.00258 -0.00024 0.00017 -0.00402 -0.00384 -0.00642 D48 2.09643 -0.00018 0.00008 -0.00370 -0.00361 2.09281 D49 -2.10479 -0.00016 0.00012 -0.00313 -0.00301 -2.10781 D50 -0.99728 -0.00016 -0.00230 -0.00779 -0.01009 -1.00736 D51 1.10242 -0.00011 -0.00232 -0.00692 -0.00924 1.09318 D52 -3.09683 -0.00014 -0.00239 -0.00731 -0.00971 -3.10653 D53 3.12475 0.00007 -0.00198 -0.00595 -0.00793 3.11682 D54 -1.05874 0.00012 -0.00200 -0.00508 -0.00709 -1.06583 D55 1.02520 0.00009 -0.00208 -0.00548 -0.00755 1.01765 D56 1.06449 -0.00007 -0.00205 -0.00732 -0.00937 1.05513 D57 -3.11900 -0.00002 -0.00206 -0.00646 -0.00852 -3.12752 D58 -1.03505 -0.00006 -0.00214 -0.00685 -0.00899 -1.04404 D59 1.02887 -0.00015 -0.00238 -0.00863 -0.01101 1.01785 D60 3.12946 -0.00018 -0.00242 -0.00906 -0.01149 3.11797 D61 -1.06695 -0.00015 -0.00236 -0.00870 -0.01106 -1.07801 D62 -3.07824 0.00001 -0.00236 -0.00859 -0.01095 -3.08920 D63 -0.97765 -0.00002 -0.00240 -0.00903 -0.01143 -0.98908 D64 1.10912 0.00001 -0.00234 -0.00866 -0.01100 1.09812 D65 -1.01851 0.00005 -0.00217 -0.00689 -0.00906 -1.02757 D66 1.08208 0.00002 -0.00221 -0.00732 -0.00953 1.07255 D67 -3.11433 0.00005 -0.00215 -0.00695 -0.00910 -3.12343 Item Value Threshold Converged? Maximum Force 0.000721 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.023738 0.001800 NO RMS Displacement 0.005885 0.001200 NO Predicted change in Energy=-1.498138D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051843 -0.148341 -0.003124 2 6 0 -0.032692 -0.104240 1.505697 3 6 0 1.160651 0.143533 2.196552 4 6 0 1.193959 0.178235 3.579248 5 6 0 0.029260 -0.032800 4.326801 6 6 0 -1.164421 -0.276294 3.644526 7 6 0 -1.191251 -0.310077 2.255079 8 1 0 -2.129261 -0.498204 1.744407 9 1 0 -2.084719 -0.440031 4.190753 10 6 0 0.114326 0.017509 5.820454 11 6 0 -1.143865 -0.212371 6.635166 12 1 0 -0.892631 -0.146935 7.691571 13 1 0 -1.904990 0.535229 6.396601 14 1 0 -1.573140 -1.195209 6.423950 15 8 0 1.174017 0.237873 6.375482 16 1 0 2.116948 0.373282 4.110317 17 1 0 2.073889 0.317695 1.637287 18 6 0 0.613898 -1.399566 -0.622867 19 6 0 -0.130591 -2.686862 -0.254379 20 1 0 -0.194070 -2.822987 0.826994 21 1 0 -1.150858 -2.673222 -0.651763 22 1 0 0.374478 -3.561463 -0.671549 23 6 0 0.723441 -1.243724 -2.142845 24 1 0 1.299137 -0.354899 -2.413944 25 1 0 1.213937 -2.110699 -2.592190 26 1 0 -0.267239 -1.151255 -2.599165 27 1 0 1.629828 -1.468831 -0.216304 28 1 0 -1.086409 -0.089531 -0.356993 29 1 0 0.458858 0.740651 -0.388291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509586 0.000000 3 C 2.528617 1.400978 0.000000 4 C 3.806844 2.425712 1.383533 0.000000 5 C 4.332225 2.822689 2.418491 1.399962 0.000000 6 C 3.815698 2.425903 2.771073 2.402668 1.396303 7 C 2.534539 1.395063 2.395961 2.771480 2.420447 8 H 2.737139 2.146577 3.382274 3.855905 3.397731 9 H 4.669719 3.396042 3.853545 3.392038 2.157140 10 C 5.828308 4.318978 3.774036 2.492879 1.496919 11 C 6.727815 5.249557 5.013856 3.867380 2.595576 12 H 7.740494 6.245507 5.873294 4.622856 3.490643 13 H 6.697604 5.275924 5.214595 4.203381 2.889300 14 H 6.687119 5.268056 5.209294 4.199466 2.883906 15 O 6.506804 5.028717 4.180016 2.796941 2.362377 16 H 4.679331 3.410722 2.151694 1.082583 2.137804 17 H 2.725230 2.152447 1.084949 2.136572 3.396592 18 C 1.546886 2.574244 3.260247 4.525892 5.168081 19 C 2.552140 3.126881 3.960492 4.965874 5.296867 20 H 2.804114 2.806825 3.537116 4.302192 4.481480 21 H 2.829062 3.536184 4.624941 5.615196 5.757656 22 H 3.503990 4.105920 4.750901 5.720679 6.128143 23 C 2.525735 3.896411 4.576680 5.914872 6.618500 24 H 2.771258 4.147310 4.639427 6.017778 6.866876 25 H 3.486591 4.729973 5.293057 6.582269 7.320763 26 H 2.791355 4.242776 5.168583 6.486558 7.021956 27 H 2.148757 2.755244 2.939680 4.160412 5.026311 28 H 1.094993 2.140129 3.409427 4.556948 4.815171 29 H 1.095206 2.131349 2.744171 4.074070 4.797381 6 7 8 9 10 6 C 0.000000 7 C 1.390117 0.000000 8 H 2.142572 1.084454 0.000000 9 H 1.082646 2.135886 2.447444 0.000000 10 C 2.540900 3.811003 4.681218 2.775079 0.000000 11 C 2.991393 4.381433 4.997222 2.629104 1.516457 12 H 4.058223 5.447131 6.084522 3.709811 2.131216 13 H 2.963264 4.286744 4.770869 2.418512 2.162780 14 H 2.955783 4.278877 4.763740 2.412297 2.163893 15 O 3.631911 4.782516 5.735879 3.981451 1.216372 16 H 3.377320 3.853967 4.938350 4.280415 2.657375 17 H 3.855967 3.381849 4.282947 4.938457 4.629134 18 C 4.757604 3.567649 3.733813 5.601266 6.616197 19 C 4.699053 3.615450 3.574919 5.350333 6.654111 20 H 3.919912 3.057533 3.160890 4.535186 5.753100 21 H 4.919710 3.746440 3.380769 5.413797 7.122521 22 H 5.638177 4.646307 4.635634 6.279568 7.417737 23 C 6.163896 4.886663 4.878979 6.974680 8.085534 24 H 6.540670 5.291863 5.391320 7.421574 8.327532 25 H 6.922302 5.702910 5.708168 7.725321 8.747057 26 H 6.368216 5.012491 4.770767 7.064847 8.508912 27 H 4.912838 3.925421 4.349397 5.854780 6.399094 28 H 4.006635 2.623462 2.381268 4.669205 6.293972 29 H 4.464619 3.288509 3.575125 5.369491 6.260203 11 12 13 14 15 11 C 0.000000 12 H 1.087838 0.000000 13 H 1.093221 1.779653 0.000000 14 H 1.093096 1.780121 1.762183 0.000000 15 O 2.375443 2.480162 3.093405 3.098861 0.000000 16 H 4.165423 4.706759 4.629180 4.629234 2.457321 17 H 5.967722 6.757994 6.207244 6.204985 4.823550 18 C 7.561627 8.542165 7.704620 7.381228 7.209148 19 C 7.390240 8.376756 7.600388 6.993286 7.362820 20 H 6.438344 7.400787 6.724982 5.989776 6.482765 21 H 7.691239 8.721240 7.780894 7.240757 7.953721 22 H 8.179844 9.121751 8.481604 7.729067 8.045797 23 C 9.033493 10.026484 9.110185 8.869421 8.657947 24 H 9.374165 10.342560 9.417243 9.330835 8.810281 25 H 9.711178 10.679408 9.875577 9.481388 9.270196 26 H 9.323242 10.358524 9.297864 9.117232 9.195172 27 H 7.497646 8.405040 7.761554 7.377455 6.824386 28 H 6.993474 8.051101 6.831650 6.887716 7.109356 29 H 7.266767 8.240054 7.187818 7.367713 6.820033 16 17 18 19 20 16 H 0.000000 17 H 2.474029 0.000000 18 C 5.273061 3.191999 0.000000 19 C 5.785022 4.179174 1.532050 0.000000 20 H 5.131973 3.957790 2.186558 1.091754 0.000000 21 H 6.529713 4.958259 2.176557 1.095009 1.767653 22 H 6.433091 4.823546 2.175659 1.092727 1.764717 23 C 6.607466 4.307104 1.531868 2.525534 3.486523 24 H 6.615515 4.179127 2.183767 3.485096 4.338756 25 H 7.204804 4.952282 2.178071 2.757731 3.765722 26 H 7.281876 5.058283 2.178031 2.806204 3.812953 27 H 4.727612 2.612407 1.096451 2.141056 2.499762 28 H 5.516571 3.759053 2.162851 2.769520 3.109642 29 H 4.808502 2.624916 2.158609 3.480406 3.821354 21 22 23 24 25 21 H 0.000000 22 H 1.765224 0.000000 23 C 2.789227 2.767382 0.000000 24 H 3.805572 3.764703 1.093129 0.000000 25 H 3.110297 2.549171 1.092768 1.766879 0.000000 26 H 2.624794 3.152239 1.094635 1.766925 1.764784 27 H 3.061437 2.482390 2.140974 2.485925 2.495956 28 H 2.601250 3.779874 2.792308 3.161060 3.791150 29 H 3.783535 4.312255 2.661994 2.451443 3.682053 26 27 28 29 26 H 0.000000 27 H 3.062310 0.000000 28 H 2.612591 3.049624 0.000000 29 H 2.999082 2.506504 1.754433 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 -2.326983 -0.043759 -0.883559 2 6 0 -0.842957 -0.055511 -0.607192 3 6 0 -0.192121 -1.246189 -0.258716 4 6 0 1.165758 -1.269519 0.005449 5 6 0 1.928010 -0.097757 -0.070973 6 6 0 1.286431 1.091793 -0.421702 7 6 0 -0.078275 1.108660 -0.685742 8 1 0 -0.556882 2.042620 -0.959047 9 1 0 1.845815 2.015910 -0.493949 10 6 0 3.394332 -0.173317 0.220502 11 6 0 4.224395 1.093308 0.141145 12 1 0 5.255502 0.851196 0.389324 13 1 0 4.184674 1.523344 -0.863157 14 1 0 3.851479 1.850168 0.836095 15 8 0 3.915139 -1.231630 0.517648 16 1 0 1.666612 -2.191746 0.271207 17 1 0 -0.761781 -2.167759 -0.201180 18 6 0 -3.220100 -0.212901 0.368075 19 6 0 -3.065920 0.957425 1.344673 20 1 0 -2.030440 1.082369 1.667314 21 1 0 -3.388994 1.895514 0.881361 22 1 0 -3.676979 0.802490 2.237229 23 6 0 -4.683792 -0.394392 -0.045796 24 1 0 -4.810379 -1.260047 -0.701195 25 1 0 -5.323939 -0.539046 0.827948 26 1 0 -5.050910 0.486379 -0.582167 27 1 0 -2.898686 -1.126405 0.882281 28 1 0 -2.597728 0.891694 -1.384194 29 1 0 -2.561144 -0.850705 -1.586042 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2644631 0.3331417 0.3154767 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 749.0812456883 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= 1.01D-06 NBF= 447 NBsUse= 446 1.00D-06 EigRej= 8.90D-07 NBFU= 446 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146495/Gau-2730743.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999996 0.002949 -0.000039 -0.000130 Ang= 0.34 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) = -542.316537209 A.U. after 10 cycles NFock= 10 Conv=0.33D-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 0.000005059 0.000133098 0.000068237 2 6 -0.000043474 0.000065322 -0.000146170 3 6 0.000091481 0.000055627 -0.000235971 4 6 0.000107035 0.000011590 0.000121332 5 6 0.000185469 0.000119114 0.000731889 6 6 -0.000205591 -0.000059149 -0.000058342 7 6 -0.000160653 -0.000190519 -0.000097085 8 1 0.000012702 0.000067056 0.000046011 9 1 0.000034045 0.000018124 -0.000002614 10 6 -0.000196497 -0.000219801 -0.000634848 11 6 -0.000109682 0.000086191 0.000056863 12 1 0.000033405 0.000002837 -0.000025476 13 1 0.000018237 -0.000054269 0.000012787 14 1 0.000031047 0.000036089 -0.000000524 15 8 0.000166639 0.000060884 0.000149403 16 1 -0.000025795 0.000007518 -0.000024754 17 1 -0.000029296 0.000031718 0.000023281 18 6 -0.000104758 -0.000297412 0.000167279 19 6 0.000055236 0.000061514 0.000017744 20 1 -0.000005788 0.000004083 -0.000044159 21 1 0.000040345 0.000012941 0.000043617 22 1 0.000023280 0.000050537 -0.000055240 23 6 -0.000045629 0.000018905 -0.000130630 24 1 -0.000037603 -0.000018909 -0.000006107 25 1 0.000018213 0.000034591 -0.000001815 26 1 0.000032796 -0.000006687 0.000012652 27 1 -0.000046650 0.000046067 0.000019079 28 1 0.000042751 0.000042971 -0.000001762 29 1 0.000113675 -0.000120031 -0.000004677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731889 RMS 0.000137318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000447154 RMS 0.000067647 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 4 5 6 7 DE= -2.02D-05 DEPred=-1.50D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 5.23D-02 DXNew= 2.0994D+00 1.5704D-01 Trust test= 1.35D+00 RLast= 5.23D-02 DXMaxT set to 1.25D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00218 0.00233 0.00250 0.00295 0.00471 Eigenvalues --- 0.01892 0.02570 0.02738 0.02744 0.02788 Eigenvalues --- 0.02826 0.02830 0.02834 0.02839 0.02843 Eigenvalues --- 0.03440 0.03709 0.03860 0.04653 0.04914 Eigenvalues --- 0.05328 0.05368 0.05396 0.05456 0.05477 Eigenvalues --- 0.06999 0.07346 0.09641 0.13025 0.15174 Eigenvalues --- 0.15880 0.15956 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16012 0.16082 Eigenvalues --- 0.16264 0.16420 0.16531 0.17076 0.21534 Eigenvalues --- 0.21991 0.22968 0.23906 0.24460 0.24822 Eigenvalues --- 0.25040 0.25861 0.28447 0.28614 0.28704 Eigenvalues --- 0.29966 0.30918 0.31827 0.31954 0.32140 Eigenvalues --- 0.32151 0.32171 0.32179 0.32195 0.32203 Eigenvalues --- 0.32207 0.32216 0.32385 0.32894 0.33256 Eigenvalues --- 0.33316 0.33360 0.33610 0.41489 0.50185 Eigenvalues --- 0.51074 0.56053 0.56141 0.56394 0.57713 Eigenvalues --- 0.98706 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-1.46528461D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.40091 -1.11205 -0.25729 -0.03157 Iteration 1 RMS(Cart)= 0.01630048 RMS(Int)= 0.00006627 Iteration 2 RMS(Cart)= 0.00013316 RMS(Int)= 0.00000716 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000716 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85270 -0.00008 0.00006 -0.00061 -0.00055 2.85216 R2 2.92319 0.00004 0.00026 0.00026 0.00052 2.92371 R3 2.06924 -0.00004 -0.00024 0.00002 -0.00022 2.06902 R4 2.06964 -0.00004 -0.00035 -0.00002 -0.00037 2.06927 R5 2.64746 0.00007 -0.00065 0.00068 0.00003 2.64749 R6 2.63629 0.00015 -0.00045 0.00077 0.00032 2.63661 R7 2.61450 0.00021 0.00034 0.00034 0.00069 2.61518 R8 2.05026 -0.00003 -0.00002 -0.00011 -0.00013 2.05013 R9 2.64555 0.00013 -0.00065 0.00076 0.00011 2.64566 R10 2.04578 -0.00003 -0.00026 0.00008 -0.00018 2.04560 R11 2.63863 0.00027 -0.00034 0.00091 0.00057 2.63920 R12 2.82877 -0.00045 -0.00074 -0.00016 -0.00090 2.82787 R13 2.62694 0.00011 0.00010 0.00026 0.00036 2.62730 R14 2.04590 -0.00003 -0.00029 0.00011 -0.00018 2.04572 R15 2.04932 -0.00004 -0.00010 -0.00014 -0.00024 2.04908 R16 2.86569 0.00004 -0.00017 0.00025 0.00009 2.86577 R17 2.29861 0.00022 -0.00016 0.00033 0.00016 2.29877 R18 2.05572 -0.00002 0.00056 -0.00057 -0.00001 2.05571 R19 2.06589 -0.00005 -0.00054 0.00017 -0.00038 2.06551 R20 2.06565 -0.00004 -0.00035 0.00014 -0.00022 2.06544 R21 2.89516 -0.00017 0.00018 -0.00119 -0.00102 2.89414 R22 2.89481 0.00013 0.00008 0.00060 0.00069 2.89550 R23 2.07199 -0.00004 -0.00005 -0.00015 -0.00020 2.07179 R24 2.06312 -0.00004 -0.00036 0.00009 -0.00027 2.06285 R25 2.06927 -0.00005 -0.00019 -0.00012 -0.00032 2.06895 R26 2.06496 -0.00001 -0.00013 0.00009 -0.00004 2.06491 R27 2.06571 -0.00003 0.00001 -0.00018 -0.00016 2.06555 R28 2.06503 -0.00002 -0.00023 0.00013 -0.00010 2.06493 R29 2.06856 -0.00004 0.00008 -0.00025 -0.00017 2.06839 A1 2.00271 0.00004 0.00017 -0.00056 -0.00039 2.00232 A2 1.91073 -0.00002 0.00170 -0.00115 0.00055 1.91128 A3 1.89851 0.00004 -0.00070 0.00125 0.00055 1.89906 A4 1.89715 -0.00000 0.00052 -0.00025 0.00027 1.89742 A5 1.89123 -0.00010 -0.00200 0.00017 -0.00184 1.88940 A6 1.85805 0.00003 0.00029 0.00065 0.00094 1.85899 A7 2.10464 -0.00008 -0.00105 0.00003 -0.00102 2.10362 A8 2.12005 0.00005 0.00087 -0.00009 0.00077 2.12082 A9 2.05849 0.00003 0.00019 0.00006 0.00024 2.05874 A10 2.11504 0.00001 0.00005 -0.00002 0.00004 2.11507 A11 2.08424 0.00000 -0.00023 0.00014 -0.00010 2.08414 A12 2.08389 -0.00001 0.00018 -0.00012 0.00006 2.08395 A13 2.10580 0.00001 -0.00002 -0.00003 -0.00005 2.10575 A14 2.11216 -0.00001 -0.00094 0.00066 -0.00028 2.11188 A15 2.06521 0.00000 0.00096 -0.00063 0.00033 2.06554 A16 2.06757 -0.00006 -0.00025 0.00006 -0.00019 2.06738 A17 2.07199 0.00008 0.00025 0.00007 0.00032 2.07231 A18 2.14362 -0.00002 -0.00000 -0.00013 -0.00013 2.14349 A19 2.10497 0.00005 0.00046 -0.00011 0.00035 2.10533 A20 2.10196 -0.00004 0.00032 -0.00051 -0.00019 2.10177 A21 2.07625 -0.00001 -0.00078 0.00061 -0.00016 2.07609 A22 2.11448 -0.00003 -0.00044 0.00004 -0.00040 2.11408 A23 2.08400 0.00005 0.00064 -0.00001 0.00063 2.08463 A24 2.08471 -0.00001 -0.00020 -0.00003 -0.00024 2.08447 A25 2.07582 0.00007 0.00012 0.00011 0.00018 2.07600 A26 2.10703 0.00003 0.00096 -0.00076 0.00015 2.10718 A27 2.10034 -0.00009 -0.00094 0.00066 -0.00033 2.10001 A28 1.89757 -0.00006 0.00045 -0.00088 -0.00043 1.89714 A29 1.93558 0.00005 0.00068 -0.00004 0.00065 1.93622 A30 1.93727 -0.00003 -0.00059 0.00017 -0.00042 1.93684 A31 1.90877 0.00002 -0.00043 0.00068 0.00025 1.90901 A32 1.90967 0.00002 -0.00100 0.00081 -0.00019 1.90948 A33 1.87474 -0.00001 0.00086 -0.00069 0.00017 1.87491 A34 1.95427 0.00014 0.00227 -0.00035 0.00192 1.95619 A35 1.92412 -0.00009 -0.00279 0.00164 -0.00115 1.92297 A36 1.87686 -0.00004 -0.00130 -0.00011 -0.00141 1.87545 A37 1.93787 -0.00003 -0.00060 0.00035 -0.00024 1.93763 A38 1.88388 -0.00003 0.00185 -0.00174 0.00012 1.88400 A39 1.88398 0.00006 0.00061 0.00012 0.00072 1.88470 A40 1.95115 0.00003 0.00139 -0.00077 0.00062 1.95177 A41 1.93373 0.00001 0.00068 -0.00063 0.00004 1.93378 A42 1.93487 -0.00010 -0.00196 0.00059 -0.00137 1.93351 A43 1.88266 -0.00001 0.00012 -0.00004 0.00007 1.88273 A44 1.88096 0.00005 -0.00041 0.00085 0.00044 1.88140 A45 1.87767 0.00004 0.00017 0.00006 0.00023 1.87790 A46 1.94600 0.00001 0.00038 -0.00026 0.00013 1.94612 A47 1.93841 0.00002 -0.00039 0.00067 0.00028 1.93869 A48 1.93640 -0.00000 0.00078 -0.00070 0.00009 1.93648 A49 1.88255 -0.00002 -0.00044 0.00016 -0.00028 1.88227 A50 1.88028 -0.00001 -0.00051 0.00017 -0.00034 1.87994 A51 1.87741 -0.00000 0.00013 -0.00003 0.00010 1.87751 D1 1.26015 0.00002 0.02124 0.00376 0.02500 1.28515 D2 -1.87870 0.00003 0.02326 0.00446 0.02771 -1.85098 D3 -2.88483 0.00003 0.02335 0.00215 0.02550 -2.85933 D4 0.25951 0.00005 0.02537 0.00284 0.02822 0.28773 D5 -0.86105 0.00008 0.02424 0.00299 0.02723 -0.83382 D6 2.28329 0.00010 0.02626 0.00368 0.02995 2.31323 D7 1.12083 -0.00001 -0.00009 -0.01163 -0.01172 1.10911 D8 -2.99565 -0.00003 -0.00128 -0.01022 -0.01150 -3.00715 D9 -0.94583 -0.00003 -0.00284 -0.00924 -0.01208 -0.95790 D10 -1.02469 -0.00001 -0.00282 -0.00954 -0.01237 -1.03706 D11 1.14201 -0.00003 -0.00402 -0.00813 -0.01215 1.12986 D12 -3.09135 -0.00003 -0.00558 -0.00715 -0.01273 -3.10408 D13 -3.03719 -0.00000 -0.00238 -0.01026 -0.01264 -3.04983 D14 -0.87049 -0.00002 -0.00357 -0.00885 -0.01242 -0.88291 D15 1.17934 -0.00002 -0.00513 -0.00787 -0.01300 1.16634 D16 -3.13434 0.00003 0.00386 -0.00027 0.00359 -3.13075 D17 0.01423 0.00003 0.00294 0.00076 0.00370 0.01793 D18 0.00459 0.00001 0.00191 -0.00094 0.00097 0.00556 D19 -3.13002 0.00002 0.00099 0.00009 0.00108 -3.12894 D20 3.13448 -0.00003 -0.00362 0.00032 -0.00331 3.13117 D21 -0.00875 -0.00005 -0.00451 -0.00041 -0.00493 -0.01368 D22 -0.00443 -0.00001 -0.00165 0.00099 -0.00066 -0.00509 D23 3.13553 -0.00003 -0.00254 0.00026 -0.00228 3.13325 D24 -0.00148 -0.00001 -0.00075 0.00034 -0.00041 -0.00188 D25 -3.13792 -0.00000 -0.00074 0.00071 -0.00004 -3.13795 D26 3.13314 -0.00001 0.00017 -0.00068 -0.00051 3.13262 D27 -0.00330 -0.00000 0.00017 -0.00032 -0.00014 -0.00345 D28 -0.00189 -0.00001 -0.00070 0.00022 -0.00048 -0.00237 D29 -3.13914 -0.00001 -0.00038 -0.00011 -0.00049 -3.13963 D30 3.13469 -0.00001 -0.00071 -0.00013 -0.00084 3.13384 D31 -0.00256 -0.00002 -0.00039 -0.00046 -0.00085 -0.00341 D32 0.00205 0.00001 0.00095 -0.00017 0.00079 0.00284 D33 -3.13754 0.00001 0.00087 0.00004 0.00091 -3.13664 D34 3.13911 0.00002 0.00062 0.00018 0.00080 3.13991 D35 -0.00049 0.00002 0.00054 0.00039 0.00092 0.00043 D36 -3.14006 -0.00003 -0.00311 0.00084 -0.00228 3.14084 D37 0.00048 0.00001 0.00084 -0.00147 -0.00063 -0.00014 D38 0.00607 -0.00003 -0.00277 0.00049 -0.00229 0.00379 D39 -3.13656 0.00000 0.00118 -0.00182 -0.00064 -3.13720 D40 0.00116 -0.00000 0.00024 -0.00046 -0.00022 0.00094 D41 -3.13880 0.00002 0.00113 0.00027 0.00140 -3.13739 D42 3.14078 -0.00001 0.00032 -0.00066 -0.00034 3.14045 D43 0.00083 0.00002 0.00121 0.00007 0.00128 0.00211 D44 3.13414 0.00001 0.00406 -0.00067 0.00338 3.13752 D45 -1.04982 0.00003 0.00423 -0.00042 0.00381 -1.04601 D46 1.03275 0.00003 0.00537 -0.00121 0.00416 1.03691 D47 -0.00642 -0.00002 0.00010 0.00163 0.00174 -0.00468 D48 2.09281 -0.00001 0.00028 0.00188 0.00216 2.09498 D49 -2.10781 -0.00000 0.00142 0.00110 0.00252 -2.10529 D50 -1.00736 -0.00003 -0.01127 0.00424 -0.00703 -1.01440 D51 1.09318 -0.00003 -0.00972 0.00323 -0.00649 1.08669 D52 -3.10653 -0.00004 -0.01034 0.00327 -0.00707 -3.11360 D53 3.11682 0.00001 -0.00886 0.00210 -0.00676 3.11006 D54 -1.06583 0.00002 -0.00731 0.00109 -0.00622 -1.07204 D55 1.01765 0.00000 -0.00793 0.00113 -0.00679 1.01086 D56 1.05513 -0.00002 -0.01038 0.00281 -0.00757 1.04755 D57 -3.12752 -0.00001 -0.00883 0.00180 -0.00703 -3.13455 D58 -1.04404 -0.00003 -0.00945 0.00184 -0.00761 -1.05165 D59 1.01785 -0.00007 -0.01070 0.00237 -0.00833 1.00952 D60 3.11797 -0.00007 -0.01127 0.00286 -0.00841 3.10956 D61 -1.07801 -0.00006 -0.01084 0.00280 -0.00804 -1.08606 D62 -3.08920 0.00002 -0.01022 0.00336 -0.00686 -3.09606 D63 -0.98908 0.00002 -0.01079 0.00385 -0.00694 -0.99603 D64 1.09812 0.00003 -0.01036 0.00379 -0.00658 1.09155 D65 -1.02757 0.00000 -0.00794 0.00152 -0.00642 -1.03398 D66 1.07255 -0.00000 -0.00851 0.00201 -0.00650 1.06605 D67 -3.12343 0.00001 -0.00809 0.00195 -0.00613 -3.12956 Item Value Threshold Converged? Maximum Force 0.000447 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.062250 0.001800 NO RMS Displacement 0.016272 0.001200 NO Predicted change in Energy=-7.206343D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036673 -0.140224 -0.005094 2 6 0 -0.023863 -0.095635 1.503490 3 6 0 1.165200 0.163068 2.197739 4 6 0 1.195052 0.194500 3.580955 5 6 0 0.030825 -0.030480 4.325278 6 6 0 -1.158964 -0.283905 3.639212 7 6 0 -1.182408 -0.314723 2.249442 8 1 0 -2.117700 -0.509400 1.736515 9 1 0 -2.078867 -0.457672 4.182809 10 6 0 0.111574 0.016036 5.818817 11 6 0 -1.146810 -0.225997 6.629786 12 1 0 -0.898907 -0.158210 7.686824 13 1 0 -1.914796 0.513617 6.389235 14 1 0 -1.565198 -1.213162 6.417503 15 8 0 1.167714 0.244660 6.377448 16 1 0 2.114784 0.397987 4.114305 17 1 0 2.077659 0.348536 1.640978 18 6 0 0.612041 -1.402724 -0.620698 19 6 0 -0.143072 -2.680468 -0.242933 20 1 0 -0.197233 -2.815096 0.838992 21 1 0 -1.166860 -2.655856 -0.630139 22 1 0 0.348571 -3.560434 -0.664775 23 6 0 0.715765 -1.255189 -2.142279 24 1 0 1.292959 -0.369668 -2.420560 25 1 0 1.201776 -2.125810 -2.589312 26 1 0 -0.276381 -1.161808 -2.594994 27 1 0 1.628820 -1.479666 -0.217949 28 1 0 -1.068154 -0.064549 -0.364366 29 1 0 0.491799 0.738735 -0.388757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509297 0.000000 3 C 2.527638 1.400992 0.000000 4 C 3.806433 2.426065 1.383896 0.000000 5 C 4.332289 2.823071 2.418821 1.400021 0.000000 6 C 3.815906 2.425945 2.771166 2.402843 1.396606 7 C 2.534974 1.395232 2.396293 2.772102 2.421120 8 H 2.738643 2.147012 3.382657 3.856392 3.398120 9 H 4.670102 3.396007 3.853542 3.392064 2.157218 10 C 5.827893 4.318896 3.774117 2.492750 1.496443 11 C 6.727659 5.249469 5.013961 3.867364 2.595343 12 H 7.740115 6.245258 5.873144 4.622470 3.490087 13 H 6.696439 5.274213 5.213242 4.202312 2.888148 14 H 6.688597 5.269925 5.211093 4.200773 2.885035 15 O 6.506575 5.029028 4.180506 2.797076 2.362121 16 H 4.678449 3.410840 2.151772 1.082486 2.137985 17 H 2.723755 2.152344 1.084880 2.136875 3.396860 18 C 1.547160 2.573913 3.271280 4.532650 5.165612 19 C 2.553572 3.121788 3.969149 4.967709 5.284054 20 H 2.809483 2.804832 3.545684 4.302846 4.467694 21 H 2.827792 3.523287 4.624038 5.606824 5.734389 22 H 3.504487 4.104255 4.767109 5.730819 6.120635 23 C 2.525246 3.896568 4.587940 5.923404 6.618032 24 H 2.766775 4.148165 4.650678 6.028769 6.871271 25 H 3.486330 4.730204 5.306238 6.592123 7.319365 26 H 2.794401 4.242412 5.177233 6.492075 7.018864 27 H 2.147854 2.758668 2.957881 4.174046 5.029378 28 H 1.094878 2.140186 3.406473 4.555740 4.816812 29 H 1.095011 2.131356 2.734012 4.068092 4.798575 6 7 8 9 10 6 C 0.000000 7 C 1.390309 0.000000 8 H 2.142494 1.084327 0.000000 9 H 1.082550 2.135879 2.447149 0.000000 10 C 2.540651 3.811066 4.680912 2.774698 0.000000 11 C 2.991160 4.381387 4.996704 2.628707 1.516503 12 H 4.057906 5.447017 6.083993 3.709462 2.130935 13 H 2.961411 4.284906 4.768180 2.416327 2.163131 14 H 2.957608 4.280940 4.765730 2.414224 2.163542 15 O 3.631907 4.782929 5.735923 3.981205 1.216458 16 H 3.377590 3.854497 4.938741 4.280602 2.657838 17 H 3.855989 3.382038 4.283249 4.938379 4.629297 18 C 4.747108 3.555488 3.715638 5.586392 6.612919 19 C 4.674034 3.590112 3.539902 5.317454 6.639336 20 H 3.895264 3.035095 3.132088 4.503233 5.736665 21 H 4.884012 3.711218 3.333530 5.369194 7.096650 22 H 5.615389 4.622899 4.599727 6.246491 7.408392 23 C 6.154968 4.875936 4.861046 6.960800 8.084560 24 H 6.537592 5.285772 5.378977 7.414947 8.332573 25 H 6.910876 5.690160 5.687221 7.707589 8.744866 26 H 6.357278 5.000700 4.751638 7.048644 8.504707 27 H 4.907063 3.917667 4.335638 5.844491 6.401695 28 H 4.010610 2.628238 2.390217 4.674707 6.295237 29 H 4.471615 3.297399 3.589444 5.379492 6.261058 11 12 13 14 15 11 C 0.000000 12 H 1.087833 0.000000 13 H 1.093022 1.779641 0.000000 14 H 1.092981 1.779900 1.762040 0.000000 15 O 2.375334 2.479454 3.094244 3.097686 0.000000 16 H 4.165933 4.706866 4.628844 4.630636 2.458103 17 H 5.967873 6.757885 6.205876 6.206811 4.824204 18 C 7.552997 8.535028 7.693921 7.369706 7.210873 19 C 7.366559 8.355485 7.571448 6.966838 7.355540 20 H 6.413925 7.378632 6.695935 5.962995 6.472996 21 H 7.655791 8.688033 7.737996 7.204811 7.935333 22 H 8.158754 9.103875 8.454571 7.702652 8.046281 23 C 9.026491 10.021068 9.101387 8.858579 8.662537 24 H 9.374534 10.344477 9.417131 9.326945 8.820319 25 H 9.701388 10.671612 9.863767 9.466350 9.274863 26 H 9.312893 10.349422 9.284817 9.104328 9.196101 27 H 7.494484 8.403636 7.757916 7.368988 6.832655 28 H 6.996458 8.053514 6.830974 6.896383 7.109625 29 H 7.271568 8.243397 7.196079 7.373352 6.817808 16 17 18 19 20 16 H 0.000000 17 H 2.474100 0.000000 18 C 5.284037 3.214052 0.000000 19 C 5.793127 4.201860 1.531513 0.000000 20 H 5.137801 3.978301 2.186415 1.091612 0.000000 21 H 6.527243 4.971041 2.175986 1.094841 1.767450 22 H 6.451993 4.856572 2.174183 1.092704 1.764864 23 C 6.620807 4.328940 1.532232 2.525181 3.486380 24 H 6.630923 4.198530 2.184115 3.484831 4.338832 25 H 7.220916 4.978445 2.178551 2.760753 3.766378 26 H 7.291455 5.076032 2.178343 2.802908 3.812071 27 H 4.746595 2.645635 1.096342 2.140596 2.496991 28 H 5.513940 3.753424 2.163209 2.777329 3.126032 29 H 4.798725 2.605194 2.157337 3.480700 3.822544 21 22 23 24 25 21 H 0.000000 22 H 1.765216 0.000000 23 C 2.791543 2.762608 0.000000 24 H 3.805650 3.762398 1.093042 0.000000 25 H 3.119253 2.547537 1.092716 1.766587 0.000000 26 H 2.624079 3.141611 1.094543 1.766562 1.764732 27 H 3.060906 2.483604 2.141753 2.489256 2.494641 28 H 2.606770 3.783988 2.785851 3.145773 3.788372 29 H 3.785851 4.310400 2.664719 2.449211 3.681322 26 27 28 29 26 H 0.000000 27 H 3.062869 0.000000 28 H 2.608943 3.049207 0.000000 29 H 3.011585 2.498658 1.754798 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 -2.328618 -0.077241 -0.882503 2 6 0 -0.844238 -0.077653 -0.609392 3 6 0 -0.187149 -1.261552 -0.249677 4 6 0 1.170912 -1.275017 0.016137 5 6 0 1.926817 -0.099783 -0.070416 6 6 0 1.278815 1.082915 -0.433495 7 6 0 -0.085932 1.090104 -0.698772 8 1 0 -0.568610 2.018579 -0.982890 9 1 0 1.833296 2.009137 -0.514597 10 6 0 3.392677 -0.163938 0.223660 11 6 0 4.216251 1.106025 0.130395 12 1 0 5.248812 0.871136 0.379444 13 1 0 4.172941 1.526502 -0.877584 14 1 0 3.840761 1.867251 0.818980 15 8 0 3.919311 -1.216145 0.532347 16 1 0 1.676259 -2.192123 0.290577 17 1 0 -0.751762 -2.185644 -0.184650 18 6 0 -3.218349 -0.203053 0.376963 19 6 0 -3.052617 0.991747 1.320635 20 1 0 -2.016806 1.113896 1.642801 21 1 0 -3.363847 1.920105 0.830775 22 1 0 -3.668107 0.867738 2.214949 23 6 0 -4.684963 -0.384229 -0.027948 24 1 0 -4.819256 -1.262315 -0.664872 25 1 0 -5.322930 -0.507102 0.850647 26 1 0 -5.048773 0.487277 -0.581250 27 1 0 -2.901733 -1.104557 0.914561 28 1 0 -2.602029 0.839145 -1.415646 29 1 0 -2.564340 -0.909821 -1.553543 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2617967 0.3336395 0.3157301 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 749.2120829889 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= 1.01D-06 NBF= 447 NBsUse= 446 1.00D-06 EigRej= 9.03D-07 NBFU= 446 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146495/Gau-2730743.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 0.009026 -0.000315 -0.000263 Ang= 1.04 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) = -542.316544879 A.U. after 10 cycles NFock= 10 Conv=0.10D-07 -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 -0.000028810 0.000053226 0.000050969 2 6 0.000107999 0.000053511 -0.000077868 3 6 -0.000052071 -0.000002981 0.000103801 4 6 0.000001028 0.000003761 -0.000123666 5 6 0.000116676 0.000011973 0.000338158 6 6 -0.000059777 -0.000043027 -0.000209787 7 6 0.000008612 0.000009102 0.000172929 8 1 -0.000019482 -0.000004381 -0.000019969 9 1 -0.000018988 0.000003056 0.000030950 10 6 -0.000182224 0.000080293 -0.000392621 11 6 0.000042851 -0.000024255 0.000102553 12 1 0.000010935 0.000001805 -0.000014446 13 1 -0.000032499 0.000026012 -0.000026252 14 1 -0.000032939 -0.000039455 -0.000011194 15 8 0.000141748 -0.000029059 0.000095069 16 1 0.000015510 0.000000801 0.000031969 17 1 0.000011966 0.000008759 -0.000017317 18 6 -0.000092476 -0.000007085 0.000016663 19 6 0.000075989 -0.000042819 -0.000046058 20 1 -0.000000504 -0.000006610 -0.000006129 21 1 -0.000062460 -0.000036940 -0.000011726 22 1 -0.000026165 -0.000028932 -0.000006260 23 6 0.000040040 0.000017179 0.000014229 24 1 0.000024161 0.000020723 0.000002617 25 1 0.000005414 -0.000017233 0.000012322 26 1 -0.000027776 -0.000008088 0.000029603 27 1 0.000073864 0.000000939 -0.000003994 28 1 -0.000044845 0.000001292 -0.000027992 29 1 0.000004223 -0.000001565 -0.000006556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000392621 RMS 0.000079416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000248569 RMS 0.000038938 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 4 5 6 7 8 DE= -7.67D-06 DEPred=-7.21D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 8.31D-02 DXNew= 2.0994D+00 2.4940D-01 Trust test= 1.06D+00 RLast= 8.31D-02 DXMaxT set to 1.25D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00188 0.00236 0.00258 0.00309 0.00472 Eigenvalues --- 0.01888 0.02558 0.02719 0.02745 0.02789 Eigenvalues --- 0.02827 0.02832 0.02834 0.02840 0.02843 Eigenvalues --- 0.03452 0.03594 0.03848 0.04681 0.04896 Eigenvalues --- 0.05335 0.05372 0.05396 0.05457 0.05482 Eigenvalues --- 0.07001 0.07346 0.09618 0.13039 0.14982 Eigenvalues --- 0.15816 0.15965 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16011 0.16052 0.16091 Eigenvalues --- 0.16274 0.16348 0.16543 0.17055 0.21495 Eigenvalues --- 0.21985 0.22970 0.23975 0.24483 0.24840 Eigenvalues --- 0.25066 0.25779 0.28388 0.28618 0.29012 Eigenvalues --- 0.29999 0.30920 0.31840 0.31956 0.32140 Eigenvalues --- 0.32158 0.32171 0.32183 0.32199 0.32207 Eigenvalues --- 0.32217 0.32238 0.32457 0.32897 0.33257 Eigenvalues --- 0.33315 0.33351 0.33796 0.41242 0.50187 Eigenvalues --- 0.51066 0.56095 0.56305 0.56809 0.57909 Eigenvalues --- 0.98867 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-1.65380971D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.71487 0.74389 -0.31419 -0.13140 -0.01317 Iteration 1 RMS(Cart)= 0.00265128 RMS(Int)= 0.00000367 Iteration 2 RMS(Cart)= 0.00000382 RMS(Int)= 0.00000303 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000303 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85216 -0.00001 0.00020 -0.00022 -0.00002 2.85214 R2 2.92371 0.00009 0.00004 0.00025 0.00029 2.92400 R3 2.06902 0.00005 -0.00002 0.00015 0.00013 2.06915 R4 2.06927 0.00000 -0.00005 0.00006 0.00002 2.06929 R5 2.64749 -0.00000 -0.00026 0.00014 -0.00011 2.64738 R6 2.63661 0.00004 -0.00027 0.00024 -0.00003 2.63657 R7 2.61518 -0.00006 -0.00010 0.00001 -0.00009 2.61510 R8 2.05013 0.00002 0.00003 0.00004 0.00008 2.05020 R9 2.64566 0.00002 -0.00031 0.00025 -0.00006 2.64559 R10 2.04560 0.00003 -0.00003 0.00012 0.00009 2.04569 R11 2.63920 0.00009 -0.00036 0.00041 0.00005 2.63926 R12 2.82787 -0.00025 0.00021 -0.00078 -0.00057 2.82730 R13 2.62730 -0.00012 -0.00008 -0.00012 -0.00020 2.62710 R14 2.04572 0.00003 -0.00004 0.00013 0.00009 2.04582 R15 2.04908 0.00003 0.00003 0.00005 0.00008 2.04917 R16 2.86577 0.00004 -0.00008 0.00023 0.00015 2.86592 R17 2.29877 0.00016 -0.00015 0.00028 0.00013 2.29890 R18 2.05571 -0.00001 0.00017 -0.00015 0.00001 2.05572 R19 2.06551 0.00005 -0.00008 0.00021 0.00013 2.06564 R20 2.06544 0.00005 -0.00003 0.00017 0.00014 2.06557 R21 2.89414 0.00009 0.00044 -0.00025 0.00019 2.89433 R22 2.89550 -0.00005 -0.00025 0.00015 -0.00010 2.89540 R23 2.07179 0.00007 0.00003 0.00014 0.00017 2.07196 R24 2.06285 -0.00001 -0.00005 0.00006 0.00001 2.06286 R25 2.06895 0.00006 0.00002 0.00013 0.00014 2.06909 R26 2.06491 0.00001 -0.00004 0.00011 0.00006 2.06498 R27 2.06555 0.00003 0.00005 0.00004 0.00009 2.06564 R28 2.06493 0.00001 -0.00005 0.00011 0.00006 2.06499 R29 2.06839 0.00001 0.00007 -0.00002 0.00005 2.06843 A1 2.00232 0.00005 0.00006 0.00002 0.00008 2.00240 A2 1.91128 0.00001 0.00048 -0.00016 0.00033 1.91160 A3 1.89906 -0.00003 -0.00044 0.00020 -0.00024 1.89882 A4 1.89742 -0.00002 0.00013 -0.00006 0.00007 1.89749 A5 1.88940 -0.00002 -0.00007 -0.00017 -0.00025 1.88915 A6 1.85899 0.00001 -0.00019 0.00018 -0.00001 1.85898 A7 2.10362 0.00004 -0.00012 0.00018 0.00005 2.10367 A8 2.12082 -0.00002 0.00013 -0.00012 0.00000 2.12082 A9 2.05874 -0.00002 -0.00000 -0.00005 -0.00006 2.05868 A10 2.11507 0.00002 0.00001 0.00005 0.00006 2.11513 A11 2.08414 -0.00002 -0.00009 0.00001 -0.00008 2.08407 A12 2.08395 -0.00000 0.00008 -0.00007 0.00002 2.08396 A13 2.10575 -0.00000 -0.00003 0.00003 0.00000 2.10576 A14 2.11188 0.00002 -0.00025 0.00022 -0.00003 2.11185 A15 2.06554 -0.00002 0.00027 -0.00025 0.00002 2.06557 A16 2.06738 -0.00002 0.00004 -0.00011 -0.00008 2.06731 A17 2.07231 0.00003 -0.00007 0.00019 0.00012 2.07243 A18 2.14349 -0.00001 0.00003 -0.00008 -0.00004 2.14344 A19 2.10533 0.00000 0.00001 0.00002 0.00004 2.10536 A20 2.10177 -0.00002 0.00022 -0.00025 -0.00004 2.10173 A21 2.07609 0.00002 -0.00023 0.00023 -0.00000 2.07609 A22 2.11408 0.00002 -0.00003 0.00006 0.00003 2.11412 A23 2.08463 -0.00002 0.00004 -0.00006 -0.00002 2.08461 A24 2.08447 -0.00000 -0.00001 -0.00001 -0.00001 2.08446 A25 2.07600 0.00005 -0.00013 0.00032 0.00017 2.07618 A26 2.10718 -0.00000 0.00021 -0.00015 0.00005 2.10722 A27 2.10001 -0.00005 -0.00003 -0.00018 -0.00022 2.09979 A28 1.89714 -0.00002 0.00030 -0.00034 -0.00004 1.89710 A29 1.93622 -0.00001 0.00002 0.00003 0.00005 1.93627 A30 1.93684 0.00002 0.00001 0.00004 0.00005 1.93689 A31 1.90901 0.00002 -0.00024 0.00024 -0.00001 1.90900 A32 1.90948 0.00001 -0.00035 0.00028 -0.00007 1.90941 A33 1.87491 -0.00001 0.00025 -0.00023 0.00002 1.87493 A34 1.95619 0.00011 0.00023 0.00049 0.00072 1.95691 A35 1.92297 -0.00005 -0.00052 0.00029 -0.00023 1.92274 A36 1.87545 -0.00001 -0.00004 0.00002 -0.00002 1.87543 A37 1.93763 -0.00004 -0.00015 -0.00007 -0.00022 1.93740 A38 1.88400 -0.00001 0.00056 -0.00047 0.00010 1.88409 A39 1.88470 0.00001 -0.00006 -0.00031 -0.00038 1.88433 A40 1.95177 -0.00001 0.00032 -0.00028 0.00004 1.95181 A41 1.93378 0.00005 0.00020 -0.00000 0.00019 1.93397 A42 1.93351 0.00004 -0.00022 0.00033 0.00011 1.93362 A43 1.88273 -0.00002 0.00005 -0.00012 -0.00007 1.88266 A44 1.88140 -0.00002 -0.00035 0.00024 -0.00011 1.88129 A45 1.87790 -0.00004 -0.00002 -0.00016 -0.00018 1.87772 A46 1.94612 0.00000 0.00011 -0.00007 0.00004 1.94616 A47 1.93869 -0.00002 -0.00020 0.00015 -0.00005 1.93864 A48 1.93648 -0.00005 0.00022 -0.00045 -0.00024 1.93625 A49 1.88227 0.00001 -0.00007 0.00011 0.00005 1.88231 A50 1.87994 0.00003 -0.00006 0.00021 0.00014 1.88008 A51 1.87751 0.00003 -0.00000 0.00008 0.00008 1.87759 D1 1.28515 -0.00001 0.00142 -0.00016 0.00127 1.28642 D2 -1.85098 -0.00001 0.00147 0.00008 0.00155 -1.84943 D3 -2.85933 0.00001 0.00201 -0.00034 0.00167 -2.85766 D4 0.28773 0.00001 0.00205 -0.00011 0.00195 0.28968 D5 -0.83382 0.00000 0.00181 -0.00010 0.00171 -0.83211 D6 2.31323 0.00000 0.00185 0.00014 0.00199 2.31522 D7 1.10911 0.00005 0.00376 -0.00036 0.00339 1.11251 D8 -3.00715 0.00004 0.00334 0.00011 0.00346 -3.00370 D9 -0.95790 0.00001 0.00296 -0.00009 0.00287 -0.95503 D10 -1.03706 0.00002 0.00298 -0.00013 0.00286 -1.03420 D11 1.12986 0.00000 0.00257 0.00035 0.00292 1.13278 D12 -3.10408 -0.00003 0.00219 0.00015 0.00234 -3.10174 D13 -3.04983 0.00003 0.00317 -0.00021 0.00296 -3.04687 D14 -0.88291 0.00002 0.00276 0.00026 0.00302 -0.87989 D15 1.16634 -0.00001 0.00238 0.00006 0.00244 1.16878 D16 -3.13075 0.00000 0.00045 0.00002 0.00047 -3.13028 D17 0.01793 0.00000 0.00007 0.00029 0.00036 0.01828 D18 0.00556 0.00000 0.00041 -0.00021 0.00020 0.00577 D19 -3.12894 0.00000 0.00003 0.00006 0.00009 -3.12885 D20 3.13117 -0.00000 -0.00048 0.00006 -0.00042 3.13076 D21 -0.01368 -0.00000 -0.00027 -0.00017 -0.00043 -0.01411 D22 -0.00509 -0.00000 -0.00044 0.00029 -0.00014 -0.00523 D23 3.13325 -0.00000 -0.00023 0.00006 -0.00016 3.13309 D24 -0.00188 -0.00000 -0.00018 0.00005 -0.00012 -0.00200 D25 -3.13795 -0.00000 -0.00025 0.00009 -0.00016 -3.13811 D26 3.13262 -0.00000 0.00021 -0.00022 -0.00001 3.13262 D27 -0.00345 -0.00000 0.00013 -0.00018 -0.00004 -0.00349 D28 -0.00237 0.00000 -0.00005 0.00002 -0.00003 -0.00240 D29 -3.13963 -0.00000 0.00011 -0.00021 -0.00010 -3.13972 D30 3.13384 0.00000 0.00003 -0.00002 0.00001 3.13385 D31 -0.00341 -0.00000 0.00018 -0.00024 -0.00006 -0.00347 D32 0.00284 0.00000 0.00002 0.00007 0.00009 0.00293 D33 -3.13664 0.00000 -0.00001 0.00012 0.00011 -3.13652 D34 3.13991 0.00000 -0.00014 0.00030 0.00016 3.14007 D35 0.00043 0.00000 -0.00017 0.00035 0.00018 0.00061 D36 3.14084 0.00000 0.00043 -0.00044 -0.00001 3.14084 D37 -0.00014 -0.00003 -0.00058 -0.00023 -0.00081 -0.00096 D38 0.00379 0.00000 0.00059 -0.00067 -0.00008 0.00371 D39 -3.13720 -0.00003 -0.00042 -0.00046 -0.00088 -3.13808 D40 0.00094 0.00000 0.00023 -0.00023 -0.00000 0.00094 D41 -3.13739 -0.00000 0.00002 -0.00000 0.00002 -3.13738 D42 3.14045 -0.00000 0.00025 -0.00028 -0.00002 3.14042 D43 0.00211 -0.00000 0.00004 -0.00005 -0.00000 0.00210 D44 3.13752 -0.00001 -0.00048 0.00042 -0.00006 3.13746 D45 -1.04601 -0.00001 -0.00057 0.00051 -0.00007 -1.04608 D46 1.03691 -0.00002 -0.00025 0.00027 0.00002 1.03693 D47 -0.00468 0.00002 0.00052 0.00022 0.00074 -0.00394 D48 2.09498 0.00002 0.00043 0.00031 0.00074 2.09571 D49 -2.10529 0.00001 0.00076 0.00006 0.00082 -2.10446 D50 -1.01440 -0.00002 -0.00131 -0.00017 -0.00148 -1.01588 D51 1.08669 -0.00002 -0.00089 -0.00052 -0.00141 1.08527 D52 -3.11360 -0.00003 -0.00093 -0.00051 -0.00144 -3.11504 D53 3.11006 -0.00000 -0.00068 -0.00086 -0.00155 3.10851 D54 -1.07204 -0.00000 -0.00027 -0.00121 -0.00148 -1.07352 D55 1.01086 -0.00000 -0.00030 -0.00120 -0.00150 1.00935 D56 1.04755 0.00002 -0.00087 -0.00016 -0.00102 1.04653 D57 -3.13455 0.00002 -0.00045 -0.00051 -0.00096 -3.13550 D58 -1.05165 0.00002 -0.00049 -0.00049 -0.00098 -1.05263 D59 1.00952 -0.00004 -0.00042 0.00023 -0.00019 1.00933 D60 3.10956 -0.00003 -0.00057 0.00042 -0.00014 3.10941 D61 -1.08606 -0.00004 -0.00056 0.00032 -0.00024 -1.08630 D62 -3.09606 0.00003 -0.00061 0.00102 0.00041 -3.09565 D63 -0.99603 0.00004 -0.00076 0.00122 0.00046 -0.99557 D64 1.09155 0.00003 -0.00075 0.00111 0.00036 1.09191 D65 -1.03398 0.00000 -0.00005 0.00022 0.00017 -1.03381 D66 1.06605 0.00001 -0.00020 0.00042 0.00022 1.06627 D67 -3.12956 0.00000 -0.00019 0.00031 0.00013 -3.12944 Item Value Threshold Converged? Maximum Force 0.000249 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.009265 0.001800 NO RMS Displacement 0.002652 0.001200 NO Predicted change in Energy=-7.537951D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037451 -0.140914 -0.004781 2 6 0 -0.024337 -0.095389 1.503761 3 6 0 1.164508 0.165065 2.197606 4 6 0 1.194773 0.196828 3.580759 5 6 0 0.031101 -0.029437 4.325500 6 6 0 -1.158579 -0.284451 3.639775 7 6 0 -1.182374 -0.315653 2.250126 8 1 0 -2.117627 -0.511565 1.737501 9 1 0 -2.078169 -0.459157 4.183699 10 6 0 0.112123 0.017331 5.818712 11 6 0 -1.145712 -0.226086 6.630265 12 1 0 -0.897408 -0.157903 7.687190 13 1 0 -1.914726 0.512647 6.389982 14 1 0 -1.563075 -1.213841 6.418330 15 8 0 1.168323 0.246455 6.377171 16 1 0 2.114486 0.401551 4.113761 17 1 0 2.076578 0.351562 1.640471 18 6 0 0.611005 -1.403968 -0.619904 19 6 0 -0.146296 -2.681592 -0.245729 20 1 0 -0.202136 -2.818365 0.835848 21 1 0 -1.169606 -2.655117 -0.634290 22 1 0 0.344762 -3.561433 -0.668598 23 6 0 0.718739 -1.254916 -2.141004 24 1 0 1.297801 -0.369813 -2.416920 25 1 0 1.204716 -2.125752 -2.587732 26 1 0 -0.272278 -1.159814 -2.595889 27 1 0 1.626912 -1.482468 -0.215017 28 1 0 -1.068907 -0.064924 -0.364271 29 1 0 0.491507 0.737585 -0.388853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509286 0.000000 3 C 2.527615 1.400932 0.000000 4 C 3.806382 2.426013 1.383849 0.000000 5 C 4.332258 2.823053 2.418754 1.399988 0.000000 6 C 3.815799 2.425861 2.771037 2.402785 1.396634 7 C 2.534953 1.395215 2.396185 2.772012 2.421078 8 H 2.738624 2.147020 3.382592 3.856347 3.398119 9 H 4.670030 3.395971 3.853462 3.392049 2.157263 10 C 5.827563 4.318580 3.773824 2.492546 1.496140 11 C 6.727506 5.249343 5.013839 3.867326 2.595285 12 H 7.739912 6.245074 5.872933 4.622319 3.489928 13 H 6.696588 5.274318 5.213301 4.202435 2.888284 14 H 6.688428 5.269880 5.211104 4.200896 2.885161 15 O 6.506402 5.028859 4.180359 2.796977 2.361937 16 H 4.678407 3.410809 2.151752 1.082532 2.138008 17 H 2.723693 2.152278 1.084921 2.136877 3.396839 18 C 1.547313 2.574101 3.272094 4.533090 5.165525 19 C 2.554398 3.124746 3.973858 4.972502 5.287866 20 H 2.811143 2.809327 3.552880 4.310137 4.473275 21 H 2.828299 3.526345 4.628299 5.611642 5.738938 22 H 3.505238 4.107169 4.772201 5.736208 6.124899 23 C 2.525128 3.896277 4.586785 5.922225 6.617425 24 H 2.766533 4.146698 4.647335 6.025268 6.868815 25 H 3.486287 4.730039 5.305556 6.591265 7.318790 26 H 2.794126 4.242830 5.176606 6.491817 7.019644 27 H 2.148039 2.757683 2.957860 4.173093 5.027346 28 H 1.094947 2.140467 3.406502 4.555878 4.817180 29 H 1.095020 2.131180 2.733218 4.067533 4.798481 6 7 8 9 10 6 C 0.000000 7 C 1.390203 0.000000 8 H 2.142428 1.084372 0.000000 9 H 1.082599 2.135825 2.447078 0.000000 10 C 2.540378 3.810697 4.680576 2.774470 0.000000 11 C 2.991087 4.381208 4.996524 2.628589 1.516581 12 H 4.057806 5.446812 6.083815 3.709366 2.130979 13 H 2.961547 4.284954 4.768202 2.416360 2.163285 14 H 2.957660 4.280842 4.765593 2.414218 2.163704 15 O 3.631759 4.782703 5.735730 3.981070 1.216525 16 H 3.377605 3.854453 4.938742 4.280662 2.657808 17 H 3.855901 3.381956 4.283194 4.938339 4.629093 18 C 4.746537 3.554956 3.714724 5.585600 6.612470 19 C 4.676339 3.591715 3.539543 5.318946 6.642922 20 H 3.898399 3.037206 3.131040 4.504827 5.741852 21 H 4.887516 3.713908 3.334510 5.372220 7.101130 22 H 5.617894 4.624520 4.599388 6.248160 7.412615 23 C 6.154960 4.876317 4.862134 6.961163 8.083543 24 H 6.536409 5.285406 5.380005 7.414400 8.329547 25 H 6.910673 5.690302 5.687812 7.707604 8.743848 26 H 6.358875 5.002473 4.754346 7.050885 8.505230 27 H 4.904450 3.915416 4.333192 5.841532 6.399209 28 H 4.011062 2.628842 2.390972 4.675261 6.295306 29 H 4.471821 3.297787 3.590172 5.379931 6.260716 11 12 13 14 15 11 C 0.000000 12 H 1.087840 0.000000 13 H 1.093090 1.779698 0.000000 14 H 1.093055 1.779922 1.762164 0.000000 15 O 2.375313 2.479294 3.094546 3.097530 0.000000 16 H 4.166007 4.706792 4.629047 4.630874 2.458110 17 H 5.967820 6.757734 6.205990 6.206892 4.824138 18 C 7.552378 8.534390 7.693584 7.368821 7.210656 19 C 7.369371 8.358491 7.573847 6.969307 7.359653 20 H 6.417594 7.382570 6.699030 5.965799 6.479008 21 H 7.659930 8.692365 7.741468 7.209130 7.940128 22 H 8.162074 9.107480 8.457362 7.705556 8.051157 23 C 9.026064 10.020418 9.101491 8.858362 8.661152 24 H 9.372458 10.341997 9.415975 9.325162 8.816609 25 H 9.700759 10.670773 9.863641 9.465803 9.273521 26 H 9.314325 10.350668 9.286583 9.106329 9.196126 27 H 7.491584 8.400688 7.755624 7.365425 6.830551 28 H 6.996814 8.053824 6.831466 6.896948 7.109796 29 H 7.271668 8.243389 7.196746 7.373406 6.817505 16 17 18 19 20 16 H 0.000000 17 H 2.474086 0.000000 18 C 5.284690 3.215444 0.000000 19 C 5.798453 4.207011 1.531612 0.000000 20 H 5.145805 3.986024 2.186534 1.091620 0.000000 21 H 6.532417 4.975175 2.176271 1.094917 1.767472 22 H 6.458183 4.862357 2.174376 1.092738 1.764825 23 C 6.619220 4.327129 1.532177 2.525026 3.486264 24 H 6.626597 4.193960 2.184132 3.484797 4.338862 25 H 7.219762 4.977442 2.178489 2.760285 3.765614 26 H 7.290672 5.074260 2.178145 2.802665 3.812156 27 H 4.746112 2.647395 1.096432 2.140820 2.496870 28 H 5.514016 3.753202 2.163445 2.777088 3.126183 29 H 4.797970 2.603770 2.157294 3.481099 3.824371 21 22 23 24 25 21 H 0.000000 22 H 1.765190 0.000000 23 C 2.792239 2.761858 0.000000 24 H 3.806374 3.761828 1.093091 0.000000 25 H 3.119867 2.546327 1.092747 1.766681 0.000000 26 H 2.624690 3.140535 1.094568 1.766713 1.764827 27 H 3.061276 2.484299 2.141491 2.488914 2.494362 28 H 2.606176 3.783735 2.787210 3.147639 3.789480 29 H 3.785494 4.310609 2.663030 2.447345 3.680005 26 27 28 29 26 H 0.000000 27 H 3.062610 0.000000 28 H 2.610272 3.049451 0.000000 29 H 3.009069 2.499600 1.754856 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 -2.328313 -0.078483 -0.882175 2 6 0 -0.843861 -0.078650 -0.609510 3 6 0 -0.186619 -1.262150 -0.248993 4 6 0 1.171370 -1.275280 0.016959 5 6 0 1.927154 -0.100067 -0.070391 6 6 0 1.278978 1.082263 -0.434469 7 6 0 -0.085655 1.089082 -0.699790 8 1 0 -0.568430 2.017313 -0.984707 9 1 0 1.833387 2.008520 -0.516321 10 6 0 3.392684 -0.163652 0.223911 11 6 0 4.216262 1.106340 0.129790 12 1 0 5.248768 0.871663 0.379293 13 1 0 4.173209 1.526040 -0.878597 14 1 0 3.840631 1.868176 0.817740 15 8 0 3.919417 -1.215361 0.534387 16 1 0 1.676769 -2.192178 0.292178 17 1 0 -0.751183 -2.186277 -0.183341 18 6 0 -3.217885 -0.201459 0.377871 19 6 0 -3.055957 0.997205 1.317456 20 1 0 -2.020893 1.122612 1.640797 21 1 0 -3.368285 1.923306 0.823865 22 1 0 -3.672540 0.875359 2.211356 23 6 0 -4.683857 -0.388061 -0.026695 24 1 0 -4.815714 -1.268989 -0.660277 25 1 0 -5.321710 -0.509160 0.852267 26 1 0 -5.049605 0.480486 -0.583412 27 1 0 -2.899335 -1.100345 0.918882 28 1 0 -2.601975 0.836602 -1.417562 29 1 0 -2.564239 -0.912763 -1.551042 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2607305 0.3336247 0.3156705 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 749.1784193177 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= 1.01D-06 NBF= 447 NBsUse= 446 1.00D-06 EigRej= 9.03D-07 NBFU= 446 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146495/Gau-2730743.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000899 0.000058 -0.000061 Ang= 0.10 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) = -542.316545447 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013777 0.000014404 0.000035259 2 6 0.000050443 -0.000004488 -0.000106635 3 6 0.000018745 -0.000001197 0.000048316 4 6 0.000054735 0.000020889 -0.000083026 5 6 0.000064230 0.000026031 0.000222749 6 6 -0.000091822 -0.000037157 -0.000118734 7 6 -0.000052288 -0.000009815 0.000096575 8 1 0.000005461 -0.000002742 -0.000007048 9 1 0.000009990 0.000007525 0.000016133 10 6 -0.000114020 -0.000008240 -0.000192144 11 6 0.000005515 0.000001413 0.000067709 12 1 0.000012490 0.000003947 -0.000021920 13 1 -0.000007863 -0.000006501 -0.000015659 14 1 -0.000010298 0.000003559 -0.000011418 15 8 0.000088491 -0.000001013 0.000058651 16 1 -0.000013225 -0.000003399 0.000018803 17 1 -0.000005013 0.000002647 -0.000000896 18 6 -0.000005104 0.000000195 0.000000001 19 6 0.000032896 0.000011633 -0.000004725 20 1 -0.000007176 0.000006604 0.000005516 21 1 -0.000013247 -0.000015878 -0.000004227 22 1 -0.000011647 0.000005688 0.000003862 23 6 0.000012715 0.000016282 -0.000035047 24 1 -0.000000900 -0.000007316 0.000007597 25 1 -0.000008496 0.000001850 0.000011825 26 1 -0.000003576 -0.000002691 0.000004599 27 1 0.000009258 -0.000001983 0.000011705 28 1 -0.000004098 -0.000007091 0.000001644 29 1 -0.000002420 -0.000013154 -0.000009468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222749 RMS 0.000046964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115967 RMS 0.000019769 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 4 5 6 7 8 9 DE= -5.68D-07 DEPred=-7.54D-07 R= 7.54D-01 Trust test= 7.54D-01 RLast= 1.09D-02 DXMaxT set to 1.25D+00 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00192 0.00237 0.00264 0.00339 0.00471 Eigenvalues --- 0.01890 0.02489 0.02725 0.02749 0.02786 Eigenvalues --- 0.02826 0.02832 0.02834 0.02839 0.02843 Eigenvalues --- 0.03444 0.03498 0.03893 0.04844 0.05075 Eigenvalues --- 0.05339 0.05393 0.05428 0.05456 0.05482 Eigenvalues --- 0.07028 0.07344 0.09589 0.13049 0.15496 Eigenvalues --- 0.15519 0.15953 0.15978 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16010 0.16030 0.16080 Eigenvalues --- 0.16295 0.16429 0.17042 0.17210 0.21507 Eigenvalues --- 0.21986 0.22989 0.23563 0.24368 0.24841 Eigenvalues --- 0.25041 0.25737 0.28458 0.28615 0.29695 Eigenvalues --- 0.30376 0.31183 0.31806 0.31957 0.32131 Eigenvalues --- 0.32150 0.32168 0.32173 0.32199 0.32206 Eigenvalues --- 0.32215 0.32389 0.32633 0.32890 0.33256 Eigenvalues --- 0.33313 0.33353 0.33969 0.39841 0.50191 Eigenvalues --- 0.51064 0.55804 0.56221 0.56316 0.58452 Eigenvalues --- 0.98032 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-2.26827712D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93804 0.01429 0.07494 -0.00988 -0.01169 RFO-DIIS coefs: -0.00570 Iteration 1 RMS(Cart)= 0.00050762 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85214 -0.00003 0.00003 -0.00012 -0.00008 2.85206 R2 2.92400 -0.00001 -0.00001 -0.00002 -0.00003 2.92397 R3 2.06915 0.00000 0.00000 0.00001 0.00001 2.06916 R4 2.06929 -0.00001 0.00000 -0.00002 -0.00002 2.06926 R5 2.64738 0.00004 -0.00002 0.00006 0.00004 2.64742 R6 2.63657 0.00007 -0.00003 0.00015 0.00011 2.63669 R7 2.61510 -0.00001 -0.00003 -0.00000 -0.00003 2.61506 R8 2.05020 -0.00000 0.00001 -0.00001 -0.00001 2.05020 R9 2.64559 0.00006 -0.00004 0.00013 0.00009 2.64568 R10 2.04569 -0.00000 0.00000 -0.00001 -0.00000 2.04569 R11 2.63926 0.00009 -0.00007 0.00024 0.00017 2.63943 R12 2.82730 -0.00012 0.00016 -0.00052 -0.00036 2.82694 R13 2.62710 -0.00005 -0.00001 -0.00010 -0.00011 2.62700 R14 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R15 2.04917 -0.00000 0.00001 -0.00000 0.00000 2.04917 R16 2.86592 0.00001 -0.00002 0.00008 0.00006 2.86598 R17 2.29890 0.00010 -0.00004 0.00017 0.00013 2.29903 R18 2.05572 -0.00002 0.00001 -0.00006 -0.00005 2.05567 R19 2.06564 0.00000 0.00000 0.00002 0.00002 2.06566 R20 2.06557 0.00000 0.00001 0.00001 0.00001 2.06559 R21 2.89433 -0.00001 0.00007 -0.00007 -0.00000 2.89433 R22 2.89540 0.00001 -0.00005 0.00009 0.00004 2.89543 R23 2.07196 0.00001 0.00000 0.00005 0.00005 2.07201 R24 2.06286 0.00000 0.00001 0.00000 0.00001 2.06288 R25 2.06909 0.00001 0.00000 0.00005 0.00005 2.06915 R26 2.06498 -0.00001 -0.00000 -0.00003 -0.00003 2.06494 R27 2.06564 -0.00001 0.00001 -0.00002 -0.00002 2.06563 R28 2.06499 -0.00001 -0.00000 -0.00003 -0.00003 2.06496 R29 2.06843 0.00000 0.00001 0.00000 0.00001 2.06844 A1 2.00240 -0.00001 -0.00004 0.00001 -0.00003 2.00237 A2 1.91160 0.00000 0.00001 0.00003 0.00004 1.91165 A3 1.89882 0.00001 -0.00003 0.00010 0.00008 1.89890 A4 1.89749 0.00000 0.00000 -0.00001 -0.00001 1.89749 A5 1.88915 -0.00001 0.00010 -0.00020 -0.00011 1.88904 A6 1.85898 0.00000 -0.00004 0.00007 0.00003 1.85901 A7 2.10367 0.00003 0.00000 0.00012 0.00012 2.10379 A8 2.12082 -0.00002 0.00000 -0.00007 -0.00007 2.12075 A9 2.05868 -0.00001 -0.00000 -0.00005 -0.00005 2.05863 A10 2.11513 0.00001 -0.00001 0.00004 0.00004 2.11517 A11 2.08407 -0.00001 -0.00001 -0.00002 -0.00003 2.08404 A12 2.08396 -0.00000 0.00002 -0.00002 -0.00000 2.08396 A13 2.10576 0.00000 -0.00001 0.00004 0.00003 2.10579 A14 2.11185 0.00002 -0.00000 0.00012 0.00011 2.11197 A15 2.06557 -0.00003 0.00002 -0.00016 -0.00014 2.06542 A16 2.06731 -0.00002 0.00004 -0.00011 -0.00008 2.06723 A17 2.07243 0.00002 -0.00005 0.00016 0.00011 2.07254 A18 2.14344 -0.00000 0.00001 -0.00004 -0.00003 2.14341 A19 2.10536 0.00000 -0.00003 0.00005 0.00002 2.10538 A20 2.10173 -0.00002 0.00004 -0.00017 -0.00013 2.10160 A21 2.07609 0.00002 -0.00001 0.00012 0.00011 2.07620 A22 2.11412 0.00001 0.00001 0.00003 0.00004 2.11416 A23 2.08461 -0.00001 -0.00002 -0.00005 -0.00007 2.08453 A24 2.08446 0.00000 0.00001 0.00002 0.00003 2.08449 A25 2.07618 0.00003 -0.00006 0.00021 0.00015 2.07633 A26 2.10722 -0.00000 -0.00001 0.00003 0.00002 2.10724 A27 2.09979 -0.00003 0.00008 -0.00024 -0.00017 2.09962 A28 1.89710 -0.00002 0.00005 -0.00016 -0.00011 1.89699 A29 1.93627 -0.00000 -0.00002 0.00001 -0.00001 1.93626 A30 1.93689 0.00000 0.00001 0.00001 0.00002 1.93691 A31 1.90900 0.00002 -0.00003 0.00014 0.00011 1.90911 A32 1.90941 0.00001 -0.00003 0.00013 0.00011 1.90951 A33 1.87493 -0.00001 0.00001 -0.00012 -0.00011 1.87482 A34 1.95691 -0.00001 -0.00011 0.00010 -0.00000 1.95690 A35 1.92274 0.00000 0.00006 -0.00009 -0.00003 1.92271 A36 1.87543 0.00000 0.00004 -0.00007 -0.00003 1.87540 A37 1.93740 0.00001 0.00001 0.00002 0.00003 1.93744 A38 1.88409 -0.00000 0.00001 -0.00001 0.00000 1.88409 A39 1.88433 0.00000 -0.00001 0.00003 0.00003 1.88436 A40 1.95181 -0.00001 -0.00000 -0.00002 -0.00002 1.95179 A41 1.93397 0.00002 -0.00001 0.00015 0.00014 1.93411 A42 1.93362 0.00001 0.00005 -0.00000 0.00004 1.93366 A43 1.88266 -0.00001 0.00002 -0.00009 -0.00008 1.88259 A44 1.88129 0.00000 -0.00005 0.00007 0.00002 1.88130 A45 1.87772 -0.00001 0.00000 -0.00011 -0.00011 1.87762 A46 1.94616 -0.00000 0.00000 0.00000 0.00000 1.94617 A47 1.93864 -0.00001 -0.00001 -0.00008 -0.00010 1.93854 A48 1.93625 -0.00001 0.00002 -0.00007 -0.00005 1.93620 A49 1.88231 0.00001 0.00000 0.00005 0.00005 1.88237 A50 1.88008 0.00001 0.00000 0.00007 0.00008 1.88015 A51 1.87759 0.00001 -0.00002 0.00003 0.00002 1.87760 D1 1.28642 -0.00000 -0.00026 -0.00012 -0.00038 1.28603 D2 -1.84943 -0.00000 -0.00031 -0.00012 -0.00043 -1.84987 D3 -2.85766 -0.00001 -0.00028 -0.00010 -0.00038 -2.85804 D4 0.28968 -0.00001 -0.00033 -0.00010 -0.00043 0.28925 D5 -0.83211 0.00001 -0.00034 0.00006 -0.00028 -0.83240 D6 2.31522 0.00000 -0.00039 0.00005 -0.00033 2.31489 D7 1.11251 -0.00000 0.00060 -0.00000 0.00059 1.11310 D8 -3.00370 0.00000 0.00057 0.00004 0.00061 -3.00308 D9 -0.95503 0.00000 0.00062 -0.00001 0.00061 -0.95442 D10 -1.03420 -0.00000 0.00061 -0.00005 0.00056 -1.03364 D11 1.13278 0.00000 0.00059 -0.00001 0.00058 1.13336 D12 -3.10174 0.00001 0.00064 -0.00005 0.00058 -3.10116 D13 -3.04687 -0.00000 0.00060 -0.00001 0.00059 -3.04628 D14 -0.87989 0.00000 0.00058 0.00003 0.00061 -0.87928 D15 1.16878 0.00001 0.00063 -0.00002 0.00061 1.16939 D16 -3.13028 -0.00000 -0.00006 0.00003 -0.00003 -3.13031 D17 0.01828 -0.00000 -0.00009 0.00009 -0.00000 0.01828 D18 0.00577 -0.00000 -0.00002 0.00004 0.00002 0.00579 D19 -3.12885 0.00000 -0.00005 0.00009 0.00004 -3.12881 D20 3.13076 0.00000 0.00004 0.00004 0.00009 3.13084 D21 -0.01411 0.00000 0.00012 -0.00006 0.00005 -0.01406 D22 -0.00523 0.00000 -0.00000 0.00004 0.00004 -0.00520 D23 3.13309 0.00000 0.00007 -0.00007 0.00000 3.13309 D24 -0.00200 -0.00000 0.00001 -0.00006 -0.00005 -0.00206 D25 -3.13811 -0.00000 -0.00001 -0.00006 -0.00007 -3.13818 D26 3.13262 -0.00000 0.00004 -0.00011 -0.00008 3.13254 D27 -0.00349 -0.00000 0.00002 -0.00011 -0.00009 -0.00358 D28 -0.00240 0.00000 0.00002 0.00001 0.00003 -0.00237 D29 -3.13972 -0.00000 0.00005 -0.00012 -0.00007 -3.13980 D30 3.13385 0.00000 0.00004 0.00001 0.00004 3.13389 D31 -0.00347 -0.00000 0.00006 -0.00012 -0.00006 -0.00354 D32 0.00293 -0.00000 -0.00004 0.00007 0.00003 0.00295 D33 -3.13652 0.00000 -0.00004 0.00010 0.00006 -3.13647 D34 3.14007 0.00000 -0.00007 0.00020 0.00014 3.14020 D35 0.00061 0.00000 -0.00007 0.00024 0.00017 0.00078 D36 3.14084 -0.00001 0.00014 -0.00047 -0.00033 3.14051 D37 -0.00096 -0.00001 -0.00006 -0.00048 -0.00054 -0.00150 D38 0.00371 -0.00001 0.00017 -0.00061 -0.00044 0.00327 D39 -3.13808 -0.00002 -0.00004 -0.00062 -0.00065 -3.13874 D40 0.00094 -0.00000 0.00003 -0.00009 -0.00006 0.00088 D41 -3.13738 -0.00000 -0.00004 0.00001 -0.00003 -3.13741 D42 3.14042 -0.00000 0.00004 -0.00013 -0.00009 3.14033 D43 0.00210 -0.00000 -0.00004 -0.00002 -0.00006 0.00204 D44 3.13746 -0.00000 -0.00016 0.00031 0.00015 3.13761 D45 -1.04608 0.00000 -0.00018 0.00038 0.00021 -1.04587 D46 1.03693 -0.00001 -0.00017 0.00025 0.00008 1.03701 D47 -0.00394 0.00000 0.00004 0.00032 0.00036 -0.00358 D48 2.09571 0.00001 0.00003 0.00039 0.00042 2.09613 D49 -2.10446 -0.00000 0.00004 0.00025 0.00029 -2.10418 D50 -1.01588 0.00001 0.00049 0.00020 0.00068 -1.01519 D51 1.08527 0.00000 0.00050 0.00016 0.00067 1.08594 D52 -3.11504 0.00000 0.00053 0.00012 0.00065 -3.11439 D53 3.10851 0.00000 0.00048 0.00022 0.00070 3.10921 D54 -1.07352 0.00000 0.00050 0.00019 0.00068 -1.07284 D55 1.00935 0.00000 0.00052 0.00014 0.00066 1.01002 D56 1.04653 0.00000 0.00048 0.00017 0.00064 1.04718 D57 -3.13550 -0.00000 0.00049 0.00013 0.00063 -3.13488 D58 -1.05263 -0.00000 0.00052 0.00009 0.00061 -1.05202 D59 1.00933 0.00001 0.00055 -0.00011 0.00044 1.00977 D60 3.10941 0.00001 0.00055 -0.00011 0.00044 3.10986 D61 -1.08630 0.00000 0.00053 -0.00016 0.00037 -1.08593 D62 -3.09565 -0.00000 0.00047 -0.00003 0.00044 -3.09521 D63 -0.99557 -0.00000 0.00046 -0.00002 0.00044 -0.99513 D64 1.09191 -0.00000 0.00045 -0.00008 0.00037 1.09228 D65 -1.03381 0.00000 0.00048 0.00000 0.00048 -1.03334 D66 1.06627 0.00000 0.00047 0.00001 0.00048 1.06675 D67 -3.12944 -0.00000 0.00046 -0.00005 0.00041 -3.12903 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.002423 0.001800 NO RMS Displacement 0.000508 0.001200 YES Predicted change in Energy=-1.131013D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037906 -0.141150 -0.004716 2 6 0 -0.024513 -0.095579 1.503779 3 6 0 1.164392 0.164909 2.197555 4 6 0 1.194790 0.196724 3.580686 5 6 0 0.031159 -0.029458 4.325606 6 6 0 -1.158637 -0.284489 3.639904 7 6 0 -1.182520 -0.315802 2.250315 8 1 0 -2.117793 -0.511737 1.737734 9 1 0 -2.078148 -0.459063 4.184004 10 6 0 0.112219 0.017239 5.818628 11 6 0 -1.145607 -0.225647 6.630408 12 1 0 -0.897019 -0.157386 7.687235 13 1 0 -1.914425 0.513293 6.390084 14 1 0 -1.563395 -1.213263 6.418623 15 8 0 1.168621 0.245706 6.377124 16 1 0 2.114504 0.401401 4.113700 17 1 0 2.076403 0.351410 1.640330 18 6 0 0.610937 -1.403966 -0.619881 19 6 0 -0.146268 -2.681784 -0.246179 20 1 0 -0.202994 -2.818399 0.835379 21 1 0 -1.169305 -2.655829 -0.635573 22 1 0 0.345388 -3.561534 -0.668496 23 6 0 0.719113 -1.254547 -2.140934 24 1 0 1.298485 -0.369541 -2.416471 25 1 0 1.204966 -2.125433 -2.587659 26 1 0 -0.271786 -1.159127 -2.596018 27 1 0 1.626749 -1.482360 -0.214659 28 1 0 -1.069455 -0.065583 -0.364051 29 1 0 0.490695 0.737460 -0.388989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509243 0.000000 3 C 2.527684 1.400954 0.000000 4 C 3.806416 2.426042 1.383831 0.000000 5 C 4.332313 2.823151 2.418801 1.400036 0.000000 6 C 3.815736 2.425893 2.771064 2.402851 1.396726 7 C 2.534918 1.395276 2.396218 2.772034 2.421124 8 H 2.738503 2.147031 3.382606 3.856370 3.398186 9 H 4.670014 3.396048 3.853490 3.392074 2.157264 10 C 5.827432 4.318489 3.773731 2.492501 1.495950 11 C 6.727482 5.249390 5.013863 3.867384 2.595261 12 H 7.739796 6.245014 5.872808 4.622207 3.489760 13 H 6.696497 5.274321 5.213231 4.202397 2.888242 14 H 6.688484 5.270015 5.211295 4.201134 2.885258 15 O 6.506401 5.028870 4.180353 2.796990 2.361834 16 H 4.678523 3.410875 2.151802 1.082530 2.137959 17 H 2.723801 2.152276 1.084918 2.136856 3.396880 18 C 1.547297 2.574026 3.271945 4.532974 5.165585 19 C 2.554382 3.125002 3.974081 4.972840 5.288434 20 H 2.810814 2.809335 3.553222 4.310623 4.473780 21 H 2.828720 3.527359 4.629181 5.612739 5.740404 22 H 3.505217 4.107122 4.771938 5.735986 6.124978 23 C 2.525106 3.896168 4.586460 5.921942 6.617422 24 H 2.766707 4.146534 4.646811 6.024725 6.868580 25 H 3.486216 4.729883 5.305241 6.590978 7.318755 26 H 2.793890 4.242713 5.176294 6.491598 7.019744 27 H 2.148022 2.757329 2.957371 4.172596 5.027012 28 H 1.094955 2.140466 3.406615 4.555937 4.817214 29 H 1.095007 2.131188 2.733476 4.067734 4.798619 6 7 8 9 10 6 C 0.000000 7 C 1.390147 0.000000 8 H 2.142399 1.084373 0.000000 9 H 1.082599 2.135843 2.447158 0.000000 10 C 2.540266 3.810528 4.680434 2.774269 0.000000 11 C 2.991111 4.381176 4.996524 2.628500 1.516610 12 H 4.057768 5.446714 6.083782 3.709272 2.130902 13 H 2.961614 4.284946 4.768270 2.416417 2.163311 14 H 2.957656 4.280805 4.765523 2.413982 2.163750 15 O 3.631751 4.782647 5.735694 3.980953 1.216594 16 H 3.377630 3.854472 4.938762 4.280616 2.657726 17 H 3.855924 3.381987 4.283199 4.938364 4.629025 18 C 4.746620 3.555084 3.714888 5.585815 6.612333 19 C 4.676918 3.592238 3.540046 5.319696 6.643299 20 H 3.898630 3.037187 3.130717 4.505103 5.742210 21 H 4.889077 3.715407 3.336068 5.374020 7.102416 22 H 5.618134 4.624796 4.599833 6.248648 7.412474 23 C 6.155084 4.876528 4.862497 6.961487 8.083341 24 H 6.536388 5.285563 5.380391 7.414576 8.329087 25 H 6.910734 5.690417 5.688038 7.707856 8.743615 26 H 6.359105 5.002757 4.754815 7.051363 8.505149 27 H 4.904175 3.915221 4.333076 5.841373 6.398684 28 H 4.010927 2.628746 2.390726 4.675157 6.295136 29 H 4.471762 3.297717 3.589938 5.379859 6.260708 11 12 13 14 15 11 C 0.000000 12 H 1.087813 0.000000 13 H 1.093101 1.779754 0.000000 14 H 1.093062 1.779975 1.762110 0.000000 15 O 2.375285 2.479061 3.094664 3.097455 0.000000 16 H 4.165973 4.706556 4.628899 4.631064 2.458053 17 H 5.967850 6.757601 6.205890 6.207126 4.824154 18 C 7.552522 8.534405 7.693695 7.369167 7.210445 19 C 7.370125 8.359142 7.574620 6.970250 7.359842 20 H 6.418196 7.383128 6.699545 5.966553 6.479275 21 H 7.661646 8.693991 7.743280 7.210962 7.941204 22 H 8.162427 9.107691 8.457808 7.706171 8.050687 23 C 9.026199 10.020406 9.101596 8.858756 8.660839 24 H 9.372317 10.341669 9.415816 9.325294 8.816049 25 H 9.700884 10.670754 9.863738 9.466202 9.273131 26 H 9.314606 10.350830 9.286833 9.106862 9.195956 27 H 7.491344 8.400291 7.755332 7.365451 6.829913 28 H 6.996705 8.053656 6.831355 6.896797 7.109806 29 H 7.271657 8.243293 7.196574 7.373478 6.817748 16 17 18 19 20 16 H 0.000000 17 H 2.474169 0.000000 18 C 5.284586 3.215196 0.000000 19 C 5.798764 4.207071 1.531611 0.000000 20 H 5.146386 3.986387 2.186524 1.091627 0.000000 21 H 6.533425 4.975725 2.176389 1.094946 1.767452 22 H 6.457865 4.861915 2.174392 1.092720 1.764826 23 C 6.618892 4.326580 1.532198 2.525072 3.486309 24 H 6.625962 4.193157 2.184146 3.484817 4.338880 25 H 7.219443 4.976951 2.178425 2.760052 3.765600 26 H 7.290401 5.073693 2.178133 2.802853 3.812139 27 H 4.745646 2.646864 1.096460 2.140841 2.497106 28 H 5.514157 3.753379 2.163432 2.776810 3.125281 29 H 4.798322 2.604158 2.157191 3.480998 3.824188 21 22 23 24 25 21 H 0.000000 22 H 1.765129 0.000000 23 C 2.792101 2.762233 0.000000 24 H 3.806403 3.761999 1.093083 0.000000 25 H 3.119154 2.546458 1.092729 1.766694 0.000000 26 H 2.624691 3.141306 1.094572 1.766759 1.764827 27 H 3.061391 2.484113 2.141550 2.488795 2.494508 28 H 2.606352 3.783668 2.787459 3.148326 3.789512 29 H 3.785606 4.310521 2.662627 2.447174 3.679741 26 27 28 29 26 H 0.000000 27 H 3.062643 0.000000 28 H 2.610323 3.049441 0.000000 29 H 3.008222 2.499723 1.754870 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 -2.328264 -0.077726 -0.882187 2 6 0 -0.843863 -0.078251 -0.609485 3 6 0 -0.186679 -1.261931 -0.249368 4 6 0 1.171294 -1.275284 0.016563 5 6 0 1.927264 -0.100108 -0.070451 6 6 0 1.279107 1.082448 -0.434176 7 6 0 -0.085487 1.089472 -0.699398 8 1 0 -0.568229 2.017819 -0.983998 9 1 0 1.833705 2.008612 -0.515797 10 6 0 3.392595 -0.163794 0.223853 11 6 0 4.216494 1.106021 0.129691 12 1 0 5.248905 0.870976 0.379126 13 1 0 4.173416 1.525776 -0.878684 14 1 0 3.841069 1.867983 0.817628 15 8 0 3.919229 -1.215531 0.534671 16 1 0 1.676701 -2.192250 0.291533 17 1 0 -0.751323 -2.186029 -0.184044 18 6 0 -3.217839 -0.201548 0.377755 19 6 0 -3.056410 0.996800 1.317828 20 1 0 -2.021276 1.122863 1.640712 21 1 0 -3.369680 1.922987 0.824933 22 1 0 -3.672460 0.874096 2.211955 23 6 0 -4.683725 -0.388575 -0.027004 24 1 0 -4.815254 -1.269547 -0.660578 25 1 0 -5.321566 -0.509817 0.851925 26 1 0 -5.049622 0.479910 -0.583729 27 1 0 -2.898926 -1.100548 0.918417 28 1 0 -2.601861 0.837777 -1.416907 29 1 0 -2.564349 -0.911514 -1.551591 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2606592 0.3336181 0.3156666 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 749.1743737018 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= 1.01D-06 NBF= 447 NBsUse= 446 1.00D-06 EigRej= 9.02D-07 NBFU= 446 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146495/Gau-2730743.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000141 0.000008 0.000002 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -542.316545608 A.U. after 8 cycles NFock= 8 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 -0.000006837 0.000007506 0.000018898 2 6 0.000017633 -0.000002377 -0.000043007 3 6 0.000008418 -0.000001999 0.000014898 4 6 0.000019009 0.000013735 -0.000031401 5 6 0.000022951 0.000016779 0.000083564 6 6 -0.000036221 -0.000019070 -0.000044935 7 6 -0.000027511 -0.000005375 0.000041732 8 1 0.000004019 -0.000002672 -0.000003923 9 1 0.000004554 0.000003194 0.000006161 10 6 -0.000038779 -0.000019445 -0.000066564 11 6 -0.000000919 0.000014287 0.000019082 12 1 0.000004970 0.000001145 -0.000006591 13 1 -0.000002818 -0.000005236 -0.000005138 14 1 -0.000000745 0.000002740 -0.000003307 15 8 0.000030424 -0.000001305 0.000019292 16 1 -0.000004864 -0.000000971 0.000007118 17 1 -0.000001425 0.000001701 -0.000000778 18 6 0.000002424 -0.000001364 -0.000006107 19 6 0.000009244 0.000009709 -0.000000207 20 1 -0.000000566 0.000003655 0.000003473 21 1 0.000003069 0.000000650 -0.000001252 22 1 -0.000000536 -0.000002065 0.000001494 23 6 0.000003584 0.000000596 -0.000011921 24 1 -0.000001832 -0.000004248 0.000004819 25 1 -0.000002041 -0.000002255 -0.000001035 26 1 0.000002152 -0.000000656 0.000002106 27 1 -0.000006665 -0.000004429 0.000001408 28 1 0.000001718 -0.000002916 0.000005905 29 1 -0.000002412 0.000000686 -0.000003784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083564 RMS 0.000017816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043623 RMS 0.000008017 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 4 5 6 7 8 9 10 DE= -1.61D-07 DEPred=-1.13D-07 R= 1.42D+00 Trust test= 1.42D+00 RLast= 3.43D-03 DXMaxT set to 1.25D+00 ITU= 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00194 0.00223 0.00264 0.00345 0.00462 Eigenvalues --- 0.01887 0.02009 0.02737 0.02748 0.02781 Eigenvalues --- 0.02826 0.02832 0.02834 0.02838 0.02842 Eigenvalues --- 0.03471 0.03602 0.03935 0.04854 0.05154 Eigenvalues --- 0.05339 0.05395 0.05421 0.05470 0.05511 Eigenvalues --- 0.07005 0.07353 0.09670 0.13017 0.15029 Eigenvalues --- 0.15682 0.15927 0.15978 0.16000 0.16000 Eigenvalues --- 0.16000 0.16010 0.16013 0.16080 0.16172 Eigenvalues --- 0.16282 0.16478 0.17046 0.17916 0.21128 Eigenvalues --- 0.21992 0.22486 0.23067 0.24289 0.24861 Eigenvalues --- 0.25014 0.25659 0.28580 0.28780 0.29629 Eigenvalues --- 0.30437 0.30972 0.31924 0.31967 0.32146 Eigenvalues --- 0.32163 0.32171 0.32187 0.32207 0.32215 Eigenvalues --- 0.32282 0.32481 0.32806 0.33055 0.33270 Eigenvalues --- 0.33316 0.33338 0.34308 0.37586 0.50191 Eigenvalues --- 0.51026 0.53321 0.56125 0.56341 0.58160 Eigenvalues --- 0.97166 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-8.76161640D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.88820 -0.74863 -0.08772 -0.12544 0.04822 RFO-DIIS coefs: 0.02469 0.00068 Iteration 1 RMS(Cart)= 0.00042590 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85206 -0.00001 -0.00011 0.00004 -0.00007 2.85198 R2 2.92397 0.00000 0.00001 0.00002 0.00003 2.92400 R3 2.06916 -0.00000 0.00003 -0.00004 -0.00001 2.06916 R4 2.06926 0.00000 -0.00001 0.00001 0.00000 2.06926 R5 2.64742 0.00001 0.00006 -0.00004 0.00003 2.64745 R6 2.63669 0.00003 0.00014 -0.00004 0.00010 2.63679 R7 2.61506 -0.00000 -0.00002 -0.00000 -0.00003 2.61504 R8 2.05020 -0.00000 0.00000 -0.00000 0.00000 2.05020 R9 2.64568 0.00002 0.00012 -0.00006 0.00007 2.64575 R10 2.04569 -0.00000 0.00001 -0.00001 -0.00000 2.04569 R11 2.63943 0.00004 0.00022 -0.00009 0.00013 2.63956 R12 2.82694 -0.00004 -0.00043 0.00017 -0.00026 2.82668 R13 2.62700 -0.00002 -0.00011 0.00003 -0.00008 2.62691 R14 2.04582 -0.00000 0.00002 -0.00002 -0.00000 2.04581 R15 2.04917 -0.00000 0.00001 -0.00001 0.00000 2.04917 R16 2.86598 -0.00000 0.00008 -0.00006 0.00002 2.86600 R17 2.29903 0.00004 0.00016 -0.00007 0.00009 2.29912 R18 2.05567 -0.00001 -0.00007 0.00004 -0.00003 2.05564 R19 2.06566 -0.00000 0.00005 -0.00004 0.00001 2.06567 R20 2.06559 -0.00000 0.00004 -0.00003 0.00000 2.06559 R21 2.89433 -0.00001 -0.00005 0.00001 -0.00005 2.89428 R22 2.89543 0.00001 0.00006 -0.00004 0.00002 2.89546 R23 2.07201 -0.00001 0.00007 -0.00007 -0.00000 2.07201 R24 2.06288 0.00000 0.00002 -0.00001 0.00001 2.06289 R25 2.06915 -0.00000 0.00006 -0.00005 0.00001 2.06916 R26 2.06494 0.00000 -0.00001 0.00001 -0.00000 2.06494 R27 2.06563 -0.00001 -0.00001 -0.00001 -0.00002 2.06561 R28 2.06496 0.00000 -0.00001 0.00001 -0.00000 2.06496 R29 2.06844 -0.00000 0.00000 -0.00001 -0.00001 2.06844 A1 2.00237 -0.00001 -0.00003 -0.00000 -0.00004 2.00233 A2 1.91165 -0.00000 0.00001 -0.00005 -0.00004 1.91161 A3 1.89890 0.00001 0.00011 -0.00004 0.00007 1.89897 A4 1.89749 0.00000 -0.00002 0.00001 -0.00001 1.89748 A5 1.88904 0.00000 -0.00012 0.00013 0.00000 1.88905 A6 1.85901 -0.00000 0.00006 -0.00005 0.00001 1.85902 A7 2.10379 0.00001 0.00013 -0.00006 0.00007 2.10386 A8 2.12075 -0.00000 -0.00008 0.00003 -0.00004 2.12071 A9 2.05863 -0.00000 -0.00005 0.00002 -0.00003 2.05860 A10 2.11517 0.00000 0.00004 -0.00002 0.00002 2.11519 A11 2.08404 -0.00000 -0.00003 0.00001 -0.00002 2.08402 A12 2.08396 0.00000 -0.00001 0.00002 0.00000 2.08396 A13 2.10579 0.00000 0.00003 -0.00001 0.00003 2.10581 A14 2.11197 0.00001 0.00014 -0.00005 0.00009 2.11205 A15 2.06542 -0.00001 -0.00017 0.00006 -0.00011 2.06531 A16 2.06723 -0.00000 -0.00008 0.00004 -0.00005 2.06718 A17 2.07254 0.00001 0.00012 -0.00005 0.00007 2.07261 A18 2.14341 -0.00000 -0.00004 0.00002 -0.00002 2.14339 A19 2.10538 -0.00000 0.00002 -0.00001 0.00001 2.10539 A20 2.10160 -0.00001 -0.00016 0.00006 -0.00010 2.10150 A21 2.07620 0.00001 0.00014 -0.00004 0.00009 2.07629 A22 2.11416 0.00000 0.00004 -0.00002 0.00003 2.11418 A23 2.08453 -0.00001 -0.00007 -0.00000 -0.00007 2.08446 A24 2.08449 0.00000 0.00003 0.00002 0.00005 2.08453 A25 2.07633 0.00001 0.00018 -0.00007 0.00011 2.07644 A26 2.10724 -0.00000 -0.00001 0.00002 0.00001 2.10725 A27 2.09962 -0.00001 -0.00018 0.00005 -0.00012 2.09950 A28 1.89699 -0.00001 -0.00015 0.00008 -0.00008 1.89691 A29 1.93626 0.00000 0.00000 0.00001 0.00001 1.93627 A30 1.93691 -0.00000 0.00001 -0.00002 -0.00001 1.93690 A31 1.90911 0.00001 0.00014 -0.00005 0.00009 1.90921 A32 1.90951 0.00001 0.00014 -0.00008 0.00006 1.90957 A33 1.87482 -0.00000 -0.00013 0.00006 -0.00008 1.87475 A34 1.95690 -0.00001 0.00006 -0.00012 -0.00006 1.95684 A35 1.92271 0.00001 0.00003 0.00004 0.00007 1.92278 A36 1.87540 0.00000 -0.00003 0.00004 0.00001 1.87541 A37 1.93744 0.00000 0.00002 0.00000 0.00003 1.93746 A38 1.88409 0.00000 -0.00008 0.00002 -0.00006 1.88404 A39 1.88436 -0.00000 -0.00001 0.00003 0.00002 1.88438 A40 1.95179 -0.00000 -0.00007 0.00003 -0.00003 1.95176 A41 1.93411 -0.00000 0.00011 -0.00010 0.00001 1.93412 A42 1.93366 0.00001 0.00008 -0.00002 0.00006 1.93372 A43 1.88259 0.00000 -0.00008 0.00006 -0.00003 1.88256 A44 1.88130 0.00000 0.00006 -0.00004 0.00002 1.88132 A45 1.87762 -0.00000 -0.00012 0.00008 -0.00004 1.87758 A46 1.94617 -0.00000 -0.00001 -0.00002 -0.00003 1.94613 A47 1.93854 0.00000 -0.00006 0.00004 -0.00002 1.93853 A48 1.93620 -0.00000 -0.00011 0.00008 -0.00003 1.93617 A49 1.88237 0.00000 0.00006 -0.00002 0.00004 1.88241 A50 1.88015 0.00000 0.00010 -0.00005 0.00004 1.88020 A51 1.87760 -0.00000 0.00003 -0.00002 0.00000 1.87761 D1 1.28603 0.00000 -0.00023 0.00006 -0.00017 1.28586 D2 -1.84987 0.00000 -0.00023 0.00003 -0.00019 -1.85006 D3 -2.85804 -0.00000 -0.00027 0.00003 -0.00024 -2.85828 D4 0.28925 -0.00000 -0.00027 0.00000 -0.00026 0.28898 D5 -0.83240 -0.00000 -0.00013 -0.00007 -0.00021 -0.83261 D6 2.31489 -0.00000 -0.00013 -0.00010 -0.00023 2.31466 D7 1.11310 -0.00001 0.00036 -0.00004 0.00032 1.11342 D8 -3.00308 -0.00000 0.00045 -0.00009 0.00036 -3.00272 D9 -0.95442 0.00000 0.00044 -0.00001 0.00042 -0.95399 D10 -1.03364 -0.00000 0.00039 0.00002 0.00041 -1.03323 D11 1.13336 0.00000 0.00048 -0.00004 0.00045 1.13381 D12 -3.10116 0.00001 0.00047 0.00004 0.00051 -3.10065 D13 -3.04628 -0.00000 0.00039 0.00001 0.00040 -3.04588 D14 -0.87928 0.00000 0.00048 -0.00005 0.00044 -0.87884 D15 1.16939 0.00000 0.00047 0.00003 0.00050 1.16989 D16 -3.13031 -0.00000 -0.00001 -0.00002 -0.00003 -3.13033 D17 0.01828 0.00000 0.00006 -0.00005 0.00000 0.01828 D18 0.00579 -0.00000 -0.00002 0.00001 -0.00001 0.00578 D19 -3.12881 0.00000 0.00005 -0.00003 0.00002 -3.12879 D20 3.13084 0.00000 0.00008 -0.00000 0.00008 3.13092 D21 -0.01406 0.00000 0.00000 0.00007 0.00007 -0.01399 D22 -0.00520 0.00000 0.00008 -0.00003 0.00005 -0.00514 D23 3.13309 0.00000 0.00001 0.00004 0.00005 3.13314 D24 -0.00206 -0.00000 -0.00004 0.00000 -0.00004 -0.00210 D25 -3.13818 -0.00000 -0.00004 -0.00001 -0.00005 -3.13823 D26 3.13254 -0.00000 -0.00010 0.00004 -0.00007 3.13248 D27 -0.00358 -0.00000 -0.00011 0.00003 -0.00008 -0.00366 D28 -0.00237 0.00000 0.00003 0.00001 0.00003 -0.00234 D29 -3.13980 -0.00000 -0.00010 0.00003 -0.00007 -3.13986 D30 3.13389 0.00000 0.00003 0.00002 0.00005 3.13394 D31 -0.00354 -0.00000 -0.00010 0.00005 -0.00005 -0.00359 D32 0.00295 0.00000 0.00004 -0.00002 0.00002 0.00297 D33 -3.13647 0.00000 0.00007 -0.00004 0.00003 -3.13643 D34 3.14020 0.00000 0.00017 -0.00005 0.00012 3.14032 D35 0.00078 0.00000 0.00021 -0.00007 0.00013 0.00092 D36 3.14051 -0.00001 -0.00045 -0.00020 -0.00065 3.13986 D37 -0.00150 -0.00001 -0.00043 -0.00017 -0.00061 -0.00210 D38 0.00327 -0.00001 -0.00058 -0.00017 -0.00075 0.00252 D39 -3.13874 -0.00001 -0.00056 -0.00014 -0.00071 -3.13944 D40 0.00088 -0.00000 -0.00010 0.00004 -0.00006 0.00082 D41 -3.13741 -0.00000 -0.00002 -0.00003 -0.00005 -3.13746 D42 3.14033 -0.00000 -0.00013 0.00006 -0.00007 3.14026 D43 0.00204 -0.00000 -0.00006 -0.00001 -0.00007 0.00197 D44 3.13761 0.00000 0.00030 0.00009 0.00039 3.13799 D45 -1.04587 0.00000 0.00037 0.00009 0.00046 -1.04542 D46 1.03701 0.00000 0.00021 0.00015 0.00036 1.03737 D47 -0.00358 -0.00000 0.00029 0.00006 0.00034 -0.00323 D48 2.09613 0.00000 0.00036 0.00006 0.00041 2.09654 D49 -2.10418 -0.00000 0.00020 0.00012 0.00032 -2.10386 D50 -1.01519 0.00001 0.00062 -0.00005 0.00056 -1.01463 D51 1.08594 0.00000 0.00055 -0.00003 0.00052 1.08646 D52 -3.11439 0.00000 0.00053 -0.00001 0.00052 -3.11387 D53 3.10921 -0.00000 0.00052 -0.00002 0.00050 3.10972 D54 -1.07284 -0.00000 0.00045 0.00001 0.00046 -1.07238 D55 1.01002 -0.00000 0.00043 0.00003 0.00046 1.01048 D56 1.04718 0.00000 0.00057 -0.00006 0.00050 1.04768 D57 -3.13488 -0.00000 0.00049 -0.00004 0.00046 -3.13442 D58 -1.05202 -0.00000 0.00048 -0.00002 0.00046 -1.05156 D59 1.00977 0.00001 0.00041 0.00008 0.00050 1.01026 D60 3.10986 0.00001 0.00045 0.00007 0.00051 3.11037 D61 -1.08593 0.00001 0.00037 0.00012 0.00049 -1.08544 D62 -3.09521 -0.00000 0.00053 -0.00005 0.00048 -3.09473 D63 -0.99513 -0.00000 0.00057 -0.00006 0.00050 -0.99462 D64 1.09228 -0.00000 0.00049 -0.00001 0.00048 1.09275 D65 -1.03334 -0.00000 0.00044 -0.00000 0.00044 -1.03290 D66 1.06675 -0.00000 0.00048 -0.00002 0.00046 1.06721 D67 -3.12903 -0.00000 0.00040 0.00003 0.00043 -3.12860 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001756 0.001800 YES RMS Displacement 0.000426 0.001200 YES Predicted change in Energy=-4.349704D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5092 -DE/DX = 0.0 ! ! R2 R(1,18) 1.5473 -DE/DX = 0.0 ! ! R3 R(1,28) 1.095 -DE/DX = 0.0 ! ! R4 R(1,29) 1.095 -DE/DX = 0.0 ! ! R5 R(2,3) 1.401 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3953 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3838 -DE/DX = 0.0 ! ! R8 R(3,17) 1.0849 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4 -DE/DX = 0.0 ! ! R10 R(4,16) 1.0825 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3967 -DE/DX = 0.0 ! ! R12 R(5,10) 1.4959 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3901 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0826 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0844 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5166 -DE/DX = 0.0 ! ! R17 R(10,15) 1.2166 -DE/DX = 0.0 ! ! R18 R(11,12) 1.0878 -DE/DX = 0.0 ! ! R19 R(11,13) 1.0931 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0931 -DE/DX = 0.0 ! ! R21 R(18,19) 1.5316 -DE/DX = 0.0 ! ! R22 R(18,23) 1.5322 -DE/DX = 0.0 ! ! R23 R(18,27) 1.0965 -DE/DX = 0.0 ! ! R24 R(19,20) 1.0916 -DE/DX = 0.0 ! ! R25 R(19,21) 1.0949 -DE/DX = 0.0 ! ! R26 R(19,22) 1.0927 -DE/DX = 0.0 ! ! R27 R(23,24) 1.0931 -DE/DX = 0.0 ! ! R28 R(23,25) 1.0927 -DE/DX = 0.0 ! ! R29 R(23,26) 1.0946 -DE/DX = 0.0 ! ! A1 A(2,1,18) 114.7273 -DE/DX = 0.0 ! ! A2 A(2,1,28) 109.5292 -DE/DX = 0.0 ! ! A3 A(2,1,29) 108.7988 -DE/DX = 0.0 ! ! A4 A(18,1,28) 108.7179 -DE/DX = 0.0 ! ! A5 A(18,1,29) 108.2343 -DE/DX = 0.0 ! ! A6 A(28,1,29) 106.5135 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.5384 -DE/DX = 0.0 ! ! A8 A(1,2,7) 121.5102 -DE/DX = 0.0 ! ! A9 A(3,2,7) 117.9507 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.1903 -DE/DX = 0.0 ! ! A11 A(2,3,17) 119.4066 -DE/DX = 0.0 ! ! A12 A(4,3,17) 119.4019 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.6526 -DE/DX = 0.0 ! ! A14 A(3,4,16) 121.0067 -DE/DX = 0.0 ! ! A15 A(5,4,16) 118.34 -DE/DX = 0.0 ! ! A16 A(4,5,6) 118.4435 -DE/DX = 0.0 ! ! A17 A(4,5,10) 118.7476 -DE/DX = 0.0 ! ! A18 A(6,5,10) 122.8085 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.6296 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.4128 -DE/DX = 0.0 ! ! A21 A(7,6,9) 118.9575 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.1324 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.435 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.4324 -DE/DX = 0.0 ! ! A25 A(5,10,11) 118.9648 -DE/DX = 0.0 ! ! A26 A(5,10,15) 120.7358 -DE/DX = 0.0 ! ! A27 A(11,10,15) 120.2994 -DE/DX = 0.0 ! ! A28 A(10,11,12) 108.6893 -DE/DX = 0.0 ! ! A29 A(10,11,13) 110.9395 -DE/DX = 0.0 ! ! A30 A(10,11,14) 110.9769 -DE/DX = 0.0 ! ! A31 A(12,11,13) 109.3842 -DE/DX = 0.0 ! ! A32 A(12,11,14) 109.4071 -DE/DX = 0.0 ! ! A33 A(13,11,14) 107.4194 -DE/DX = 0.0 ! ! A34 A(1,18,19) 112.1223 -DE/DX = 0.0 ! ! A35 A(1,18,23) 110.1634 -DE/DX = 0.0 ! ! A36 A(1,18,27) 107.4525 -DE/DX = 0.0 ! ! A37 A(19,18,23) 111.007 -DE/DX = 0.0 ! ! A38 A(19,18,27) 107.9506 -DE/DX = 0.0 ! ! A39 A(23,18,27) 107.9657 -DE/DX = 0.0 ! ! A40 A(18,19,20) 111.8293 -DE/DX = 0.0 ! ! A41 A(18,19,21) 110.8161 -DE/DX = 0.0 ! ! A42 A(18,19,22) 110.7905 -DE/DX = 0.0 ! ! A43 A(20,19,21) 107.8643 -DE/DX = 0.0 ! ! A44 A(20,19,22) 107.7908 -DE/DX = 0.0 ! ! A45 A(21,19,22) 107.5795 -DE/DX = 0.0 ! ! A46 A(18,23,24) 111.5071 -DE/DX = 0.0 ! ! A47 A(18,23,25) 111.0703 -DE/DX = 0.0 ! ! A48 A(18,23,26) 110.9361 -DE/DX = 0.0 ! ! A49 A(24,23,25) 107.8517 -DE/DX = 0.0 ! ! A50 A(24,23,26) 107.7249 -DE/DX = 0.0 ! ! A51 A(25,23,26) 107.5788 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) 73.6842 -DE/DX = 0.0 ! ! D2 D(18,1,2,7) -105.9895 -DE/DX = 0.0 ! ! D3 D(28,1,2,3) -163.7537 -DE/DX = 0.0 ! ! D4 D(28,1,2,7) 16.5727 -DE/DX = 0.0 ! ! D5 D(29,1,2,3) -47.6929 -DE/DX = 0.0 ! ! D6 D(29,1,2,7) 132.6335 -DE/DX = 0.0 ! ! D7 D(2,1,18,19) 63.7759 -DE/DX = 0.0 ! ! D8 D(2,1,18,23) -172.064 -DE/DX = 0.0 ! ! D9 D(2,1,18,27) -54.6841 -DE/DX = 0.0 ! ! D10 D(28,1,18,19) -59.2231 -DE/DX = 0.0 ! ! D11 D(28,1,18,23) 64.937 -DE/DX = 0.0 ! ! D12 D(28,1,18,27) -177.6831 -DE/DX = 0.0 ! ! D13 D(29,1,18,19) -174.5389 -DE/DX = 0.0 ! ! D14 D(29,1,18,23) -50.3788 -DE/DX = 0.0 ! ! D15 D(29,1,18,27) 67.001 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -179.3533 -DE/DX = 0.0 ! ! D17 D(1,2,3,17) 1.0474 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) 0.3318 -DE/DX = 0.0 ! ! D19 D(7,2,3,17) -179.2676 -DE/DX = 0.0 ! ! D20 D(1,2,7,6) 179.384 -DE/DX = 0.0 ! ! D21 D(1,2,7,8) -0.8054 -DE/DX = 0.0 ! ! D22 D(3,2,7,6) -0.2978 -DE/DX = 0.0 ! ! D23 D(3,2,7,8) 179.5128 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) -0.118 -DE/DX = 0.0 ! ! D25 D(2,3,4,16) -179.8044 -DE/DX = 0.0 ! ! D26 D(17,3,4,5) 179.4814 -DE/DX = 0.0 ! ! D27 D(17,3,4,16) -0.205 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -0.1357 -DE/DX = 0.0 ! ! D29 D(3,4,5,10) -179.8971 -DE/DX = 0.0 ! ! D30 D(16,4,5,6) 179.5589 -DE/DX = 0.0 ! ! D31 D(16,4,5,10) -0.2025 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) 0.1692 -DE/DX = 0.0 ! ! D33 D(4,5,6,9) -179.7062 -DE/DX = 0.0 ! ! D34 D(10,5,6,7) 179.9203 -DE/DX = 0.0 ! ! D35 D(10,5,6,9) 0.0449 -DE/DX = 0.0 ! ! D36 D(4,5,10,11) 179.9377 -DE/DX = 0.0 ! ! D37 D(4,5,10,15) -0.0859 -DE/DX = 0.0 ! ! D38 D(6,5,10,11) 0.1873 -DE/DX = 0.0 ! ! D39 D(6,5,10,15) -179.8363 -DE/DX = 0.0 ! ! D40 D(5,6,7,2) 0.0505 -DE/DX = 0.0 ! ! D41 D(5,6,7,8) -179.7601 -DE/DX = 0.0 ! ! D42 D(9,6,7,2) 179.9277 -DE/DX = 0.0 ! ! D43 D(9,6,7,8) 0.1171 -DE/DX = 0.0 ! ! D44 D(5,10,11,12) 179.7716 -DE/DX = 0.0 ! ! D45 D(5,10,11,13) -59.9241 -DE/DX = 0.0 ! ! D46 D(5,10,11,14) 59.416 -DE/DX = 0.0 ! ! D47 D(15,10,11,12) -0.2049 -DE/DX = 0.0 ! ! D48 D(15,10,11,13) 120.0994 -DE/DX = 0.0 ! ! D49 D(15,10,11,14) -120.5605 -DE/DX = 0.0 ! ! D50 D(1,18,19,20) -58.1662 -DE/DX = 0.0 ! ! D51 D(1,18,19,21) 62.2199 -DE/DX = 0.0 ! ! D52 D(1,18,19,22) -178.4413 -DE/DX = 0.0 ! ! D53 D(23,18,19,20) 178.1447 -DE/DX = 0.0 ! ! D54 D(23,18,19,21) -61.4691 -DE/DX = 0.0 ! ! D55 D(23,18,19,22) 57.8696 -DE/DX = 0.0 ! ! D56 D(27,18,19,20) 59.9987 -DE/DX = 0.0 ! ! D57 D(27,18,19,21) -179.6152 -DE/DX = 0.0 ! ! D58 D(27,18,19,22) -60.2764 -DE/DX = 0.0 ! ! D59 D(1,18,23,24) 57.8554 -DE/DX = 0.0 ! ! D60 D(1,18,23,25) 178.1816 -DE/DX = 0.0 ! ! D61 D(1,18,23,26) -62.2189 -DE/DX = 0.0 ! ! D62 D(19,18,23,24) -177.3427 -DE/DX = 0.0 ! ! D63 D(19,18,23,25) -57.0165 -DE/DX = 0.0 ! ! D64 D(19,18,23,26) 62.583 -DE/DX = 0.0 ! ! D65 D(27,18,23,24) -59.2059 -DE/DX = 0.0 ! ! D66 D(27,18,23,25) 61.1203 -DE/DX = 0.0 ! ! D67 D(27,18,23,26) -179.2802 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037906 -0.141150 -0.004716 2 6 0 -0.024513 -0.095579 1.503779 3 6 0 1.164392 0.164909 2.197555 4 6 0 1.194790 0.196724 3.580686 5 6 0 0.031159 -0.029458 4.325606 6 6 0 -1.158637 -0.284489 3.639904 7 6 0 -1.182520 -0.315802 2.250315 8 1 0 -2.117793 -0.511737 1.737734 9 1 0 -2.078148 -0.459063 4.184004 10 6 0 0.112219 0.017239 5.818628 11 6 0 -1.145607 -0.225647 6.630408 12 1 0 -0.897019 -0.157386 7.687235 13 1 0 -1.914425 0.513293 6.390084 14 1 0 -1.563395 -1.213263 6.418623 15 8 0 1.168621 0.245706 6.377124 16 1 0 2.114504 0.401401 4.113700 17 1 0 2.076403 0.351410 1.640330 18 6 0 0.610937 -1.403966 -0.619881 19 6 0 -0.146268 -2.681784 -0.246179 20 1 0 -0.202994 -2.818399 0.835379 21 1 0 -1.169305 -2.655829 -0.635573 22 1 0 0.345388 -3.561534 -0.668496 23 6 0 0.719113 -1.254547 -2.140934 24 1 0 1.298485 -0.369541 -2.416471 25 1 0 1.204966 -2.125433 -2.587659 26 1 0 -0.271786 -1.159127 -2.596018 27 1 0 1.626749 -1.482360 -0.214659 28 1 0 -1.069455 -0.065583 -0.364051 29 1 0 0.490695 0.737460 -0.388989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509243 0.000000 3 C 2.527684 1.400954 0.000000 4 C 3.806416 2.426042 1.383831 0.000000 5 C 4.332313 2.823151 2.418801 1.400036 0.000000 6 C 3.815736 2.425893 2.771064 2.402851 1.396726 7 C 2.534918 1.395276 2.396218 2.772034 2.421124 8 H 2.738503 2.147031 3.382606 3.856370 3.398186 9 H 4.670014 3.396048 3.853490 3.392074 2.157264 10 C 5.827432 4.318489 3.773731 2.492501 1.495950 11 C 6.727482 5.249390 5.013863 3.867384 2.595261 12 H 7.739796 6.245014 5.872808 4.622207 3.489760 13 H 6.696497 5.274321 5.213231 4.202397 2.888242 14 H 6.688484 5.270015 5.211295 4.201134 2.885258 15 O 6.506401 5.028870 4.180353 2.796990 2.361834 16 H 4.678523 3.410875 2.151802 1.082530 2.137959 17 H 2.723801 2.152276 1.084918 2.136856 3.396880 18 C 1.547297 2.574026 3.271945 4.532974 5.165585 19 C 2.554382 3.125002 3.974081 4.972840 5.288434 20 H 2.810814 2.809335 3.553222 4.310623 4.473780 21 H 2.828720 3.527359 4.629181 5.612739 5.740404 22 H 3.505217 4.107122 4.771938 5.735986 6.124978 23 C 2.525106 3.896168 4.586460 5.921942 6.617422 24 H 2.766707 4.146534 4.646811 6.024725 6.868580 25 H 3.486216 4.729883 5.305241 6.590978 7.318755 26 H 2.793890 4.242713 5.176294 6.491598 7.019744 27 H 2.148022 2.757329 2.957371 4.172596 5.027012 28 H 1.094955 2.140466 3.406615 4.555937 4.817214 29 H 1.095007 2.131188 2.733476 4.067734 4.798619 6 7 8 9 10 6 C 0.000000 7 C 1.390147 0.000000 8 H 2.142399 1.084373 0.000000 9 H 1.082599 2.135843 2.447158 0.000000 10 C 2.540266 3.810528 4.680434 2.774269 0.000000 11 C 2.991111 4.381176 4.996524 2.628500 1.516610 12 H 4.057768 5.446714 6.083782 3.709272 2.130902 13 H 2.961614 4.284946 4.768270 2.416417 2.163311 14 H 2.957656 4.280805 4.765523 2.413982 2.163750 15 O 3.631751 4.782647 5.735694 3.980953 1.216594 16 H 3.377630 3.854472 4.938762 4.280616 2.657726 17 H 3.855924 3.381987 4.283199 4.938364 4.629025 18 C 4.746620 3.555084 3.714888 5.585815 6.612333 19 C 4.676918 3.592238 3.540046 5.319696 6.643299 20 H 3.898630 3.037187 3.130717 4.505103 5.742210 21 H 4.889077 3.715407 3.336068 5.374020 7.102416 22 H 5.618134 4.624796 4.599833 6.248648 7.412474 23 C 6.155084 4.876528 4.862497 6.961487 8.083341 24 H 6.536388 5.285563 5.380391 7.414576 8.329087 25 H 6.910734 5.690417 5.688038 7.707856 8.743615 26 H 6.359105 5.002757 4.754815 7.051363 8.505149 27 H 4.904175 3.915221 4.333076 5.841373 6.398684 28 H 4.010927 2.628746 2.390726 4.675157 6.295136 29 H 4.471762 3.297717 3.589938 5.379859 6.260708 11 12 13 14 15 11 C 0.000000 12 H 1.087813 0.000000 13 H 1.093101 1.779754 0.000000 14 H 1.093062 1.779975 1.762110 0.000000 15 O 2.375285 2.479061 3.094664 3.097455 0.000000 16 H 4.165973 4.706556 4.628899 4.631064 2.458053 17 H 5.967850 6.757601 6.205890 6.207126 4.824154 18 C 7.552522 8.534405 7.693695 7.369167 7.210445 19 C 7.370125 8.359142 7.574620 6.970250 7.359842 20 H 6.418196 7.383128 6.699545 5.966553 6.479275 21 H 7.661646 8.693991 7.743280 7.210962 7.941204 22 H 8.162427 9.107691 8.457808 7.706171 8.050687 23 C 9.026199 10.020406 9.101596 8.858756 8.660839 24 H 9.372317 10.341669 9.415816 9.325294 8.816049 25 H 9.700884 10.670754 9.863738 9.466202 9.273131 26 H 9.314606 10.350830 9.286833 9.106862 9.195956 27 H 7.491344 8.400291 7.755332 7.365451 6.829913 28 H 6.996705 8.053656 6.831355 6.896797 7.109806 29 H 7.271657 8.243293 7.196574 7.373478 6.817748 16 17 18 19 20 16 H 0.000000 17 H 2.474169 0.000000 18 C 5.284586 3.215196 0.000000 19 C 5.798764 4.207071 1.531611 0.000000 20 H 5.146386 3.986387 2.186524 1.091627 0.000000 21 H 6.533425 4.975725 2.176389 1.094946 1.767452 22 H 6.457865 4.861915 2.174392 1.092720 1.764826 23 C 6.618892 4.326580 1.532198 2.525072 3.486309 24 H 6.625962 4.193157 2.184146 3.484817 4.338880 25 H 7.219443 4.976951 2.178425 2.760052 3.765600 26 H 7.290401 5.073693 2.178133 2.802853 3.812139 27 H 4.745646 2.646864 1.096460 2.140841 2.497106 28 H 5.514157 3.753379 2.163432 2.776810 3.125281 29 H 4.798322 2.604158 2.157191 3.480998 3.824188 21 22 23 24 25 21 H 0.000000 22 H 1.765129 0.000000 23 C 2.792101 2.762233 0.000000 24 H 3.806403 3.761999 1.093083 0.000000 25 H 3.119154 2.546458 1.092729 1.766694 0.000000 26 H 2.624691 3.141306 1.094572 1.766759 1.764827 27 H 3.061391 2.484113 2.141550 2.488795 2.494508 28 H 2.606352 3.783668 2.787459 3.148326 3.789512 29 H 3.785606 4.310521 2.662627 2.447174 3.679741 26 27 28 29 26 H 0.000000 27 H 3.062643 0.000000 28 H 2.610323 3.049441 0.000000 29 H 3.008222 2.499723 1.754870 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 -2.328264 -0.077726 -0.882187 2 6 0 -0.843863 -0.078251 -0.609485 3 6 0 -0.186679 -1.261931 -0.249368 4 6 0 1.171294 -1.275284 0.016563 5 6 0 1.927264 -0.100108 -0.070451 6 6 0 1.279107 1.082448 -0.434176 7 6 0 -0.085487 1.089472 -0.699398 8 1 0 -0.568229 2.017819 -0.983998 9 1 0 1.833705 2.008612 -0.515797 10 6 0 3.392595 -0.163794 0.223853 11 6 0 4.216494 1.106021 0.129691 12 1 0 5.248905 0.870976 0.379126 13 1 0 4.173416 1.525776 -0.878684 14 1 0 3.841069 1.867983 0.817628 15 8 0 3.919229 -1.215531 0.534671 16 1 0 1.676701 -2.192250 0.291533 17 1 0 -0.751323 -2.186029 -0.184044 18 6 0 -3.217839 -0.201548 0.377755 19 6 0 -3.056410 0.996800 1.317828 20 1 0 -2.021276 1.122863 1.640712 21 1 0 -3.369680 1.922987 0.824933 22 1 0 -3.672460 0.874096 2.211955 23 6 0 -4.683725 -0.388575 -0.027004 24 1 0 -4.815254 -1.269547 -0.660578 25 1 0 -5.321566 -0.509817 0.851925 26 1 0 -5.049622 0.479910 -0.583729 27 1 0 -2.898926 -1.100548 0.918417 28 1 0 -2.601861 0.837777 -1.416907 29 1 0 -2.564349 -0.911514 -1.551591 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2606592 0.3336181 0.3156666 ********************************************************************** 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) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.11008 -10.26253 -10.19541 -10.18995 -10.18721 Alpha occ. eigenvalues -- -10.18405 -10.18306 -10.18274 -10.18144 -10.17944 Alpha occ. eigenvalues -- -10.17450 -10.16381 -10.16111 -1.04428 -0.87651 Alpha occ. eigenvalues -- -0.82335 -0.78170 -0.76181 -0.74251 -0.69531 Alpha occ. eigenvalues -- -0.69131 -0.62423 -0.61677 -0.57137 -0.56114 Alpha occ. eigenvalues -- -0.50796 -0.48610 -0.47143 -0.46067 -0.45145 Alpha occ. eigenvalues -- -0.44934 -0.44696 -0.43410 -0.42643 -0.41588 Alpha occ. eigenvalues -- -0.39514 -0.39280 -0.38684 -0.38198 -0.36921 Alpha occ. eigenvalues -- -0.36113 -0.35232 -0.34082 -0.33749 -0.33370 Alpha occ. eigenvalues -- -0.26885 -0.25904 -0.25707 Alpha virt. eigenvalues -- -0.06547 -0.02492 -0.00494 0.00442 0.01283 Alpha virt. eigenvalues -- 0.01526 0.02303 0.02986 0.03436 0.04171 Alpha virt. eigenvalues -- 0.04391 0.04567 0.04959 0.05745 0.06213 Alpha virt. eigenvalues -- 0.06653 0.06952 0.07922 0.08498 0.08624 Alpha virt. eigenvalues -- 0.09061 0.09590 0.09753 0.10432 0.10797 Alpha virt. eigenvalues -- 0.11164 0.11953 0.12441 0.12906 0.13632 Alpha virt. eigenvalues -- 0.13862 0.14783 0.15027 0.15208 0.15616 Alpha virt. eigenvalues -- 0.16225 0.16770 0.16991 0.18027 0.18177 Alpha virt. eigenvalues -- 0.18937 0.19225 0.19269 0.19819 0.20198 Alpha virt. eigenvalues -- 0.20207 0.21007 0.21223 0.21616 0.21814 Alpha virt. eigenvalues -- 0.22093 0.22552 0.22874 0.23130 0.23608 Alpha virt. eigenvalues -- 0.24050 0.24314 0.25113 0.25638 0.25900 Alpha virt. eigenvalues -- 0.26746 0.27359 0.27612 0.27817 0.28314 Alpha virt. eigenvalues -- 0.28967 0.29452 0.30083 0.30503 0.31095 Alpha virt. eigenvalues -- 0.31382 0.31785 0.33379 0.33793 0.33853 Alpha virt. eigenvalues -- 0.35691 0.36501 0.37628 0.37960 0.39635 Alpha virt. eigenvalues -- 0.41050 0.41607 0.41886 0.42190 0.44053 Alpha virt. eigenvalues -- 0.45811 0.46467 0.46606 0.47798 0.48911 Alpha virt. eigenvalues -- 0.49932 0.50858 0.50996 0.51931 0.52392 Alpha virt. eigenvalues -- 0.52793 0.53276 0.53562 0.55041 0.55391 Alpha virt. eigenvalues -- 0.56060 0.56545 0.57344 0.58113 0.58995 Alpha virt. eigenvalues -- 0.59877 0.60147 0.60805 0.61538 0.61890 Alpha virt. eigenvalues -- 0.62502 0.62622 0.63654 0.64402 0.64953 Alpha virt. eigenvalues -- 0.65623 0.66330 0.66525 0.68238 0.68303 Alpha virt. eigenvalues -- 0.68714 0.69578 0.70155 0.70343 0.70645 Alpha virt. eigenvalues -- 0.71400 0.71979 0.72958 0.73599 0.74030 Alpha virt. eigenvalues -- 0.75679 0.76400 0.76717 0.77330 0.78245 Alpha virt. eigenvalues -- 0.78939 0.79573 0.81561 0.81798 0.82533 Alpha virt. eigenvalues -- 0.82952 0.84077 0.85040 0.85346 0.86519 Alpha virt. eigenvalues -- 0.87038 0.87762 0.88581 0.90817 0.93254 Alpha virt. eigenvalues -- 0.93861 0.96488 0.96994 0.98486 0.98852 Alpha virt. eigenvalues -- 0.99983 1.01259 1.01901 1.05212 1.05667 Alpha virt. eigenvalues -- 1.06009 1.07049 1.08824 1.10436 1.11521 Alpha virt. eigenvalues -- 1.12449 1.12874 1.13638 1.15196 1.17560 Alpha virt. eigenvalues -- 1.18139 1.18738 1.20575 1.21023 1.21172 Alpha virt. eigenvalues -- 1.22504 1.23018 1.24514 1.26243 1.27575 Alpha virt. eigenvalues -- 1.28197 1.28396 1.30374 1.30568 1.32015 Alpha virt. eigenvalues -- 1.33305 1.33916 1.34606 1.35849 1.36774 Alpha virt. eigenvalues -- 1.37892 1.38348 1.39765 1.41157 1.42373 Alpha virt. eigenvalues -- 1.44640 1.44987 1.46501 1.48931 1.48977 Alpha virt. eigenvalues -- 1.51732 1.52641 1.53122 1.54055 1.58210 Alpha virt. eigenvalues -- 1.64527 1.64800 1.65286 1.66669 1.69796 Alpha virt. eigenvalues -- 1.71680 1.72218 1.74574 1.75115 1.76017 Alpha virt. eigenvalues -- 1.78172 1.78957 1.80262 1.81885 1.83922 Alpha virt. eigenvalues -- 1.86037 1.87744 1.88068 1.90105 1.93466 Alpha virt. eigenvalues -- 1.96505 1.97368 1.98026 1.99803 2.02191 Alpha virt. eigenvalues -- 2.05401 2.07847 2.12029 2.12828 2.14106 Alpha virt. eigenvalues -- 2.19185 2.21249 2.22279 2.23565 2.25176 Alpha virt. eigenvalues -- 2.25569 2.28491 2.29903 2.30639 2.32281 Alpha virt. eigenvalues -- 2.33770 2.34740 2.37241 2.37705 2.38064 Alpha virt. eigenvalues -- 2.38960 2.39518 2.41188 2.42069 2.45306 Alpha virt. eigenvalues -- 2.47236 2.48972 2.51859 2.54988 2.56427 Alpha virt. eigenvalues -- 2.58939 2.62905 2.63824 2.65338 2.65720 Alpha virt. eigenvalues -- 2.68192 2.69026 2.70947 2.74058 2.75239 Alpha virt. eigenvalues -- 2.75756 2.76279 2.78301 2.78849 2.80477 Alpha virt. eigenvalues -- 2.81494 2.83934 2.87241 2.88406 2.89631 Alpha virt. eigenvalues -- 2.90895 2.92343 2.92989 2.94026 2.98207 Alpha virt. eigenvalues -- 3.01118 3.02941 3.05223 3.09009 3.10810 Alpha virt. eigenvalues -- 3.11340 3.12767 3.13626 3.15122 3.17270 Alpha virt. eigenvalues -- 3.17651 3.21669 3.22986 3.24039 3.27900 Alpha virt. eigenvalues -- 3.28590 3.30235 3.30683 3.30725 3.31312 Alpha virt. eigenvalues -- 3.34322 3.34770 3.35758 3.36740 3.36969 Alpha virt. eigenvalues -- 3.39031 3.41328 3.42533 3.43667 3.46060 Alpha virt. eigenvalues -- 3.47264 3.48344 3.48954 3.50173 3.50667 Alpha virt. eigenvalues -- 3.52116 3.52444 3.54858 3.55237 3.56265 Alpha virt. eigenvalues -- 3.56837 3.59926 3.61104 3.63071 3.63300 Alpha virt. eigenvalues -- 3.63621 3.64009 3.65133 3.65920 3.67477 Alpha virt. eigenvalues -- 3.68052 3.71115 3.71925 3.73268 3.74135 Alpha virt. eigenvalues -- 3.75902 3.77754 3.78979 3.80689 3.83028 Alpha virt. eigenvalues -- 3.84228 3.86889 3.87531 3.88629 3.92338 Alpha virt. eigenvalues -- 3.94391 3.95421 3.98704 4.05143 4.06873 Alpha virt. eigenvalues -- 4.10816 4.11352 4.16823 4.19002 4.19590 Alpha virt. eigenvalues -- 4.21513 4.23777 4.24744 4.27266 4.28003 Alpha virt. eigenvalues -- 4.30432 4.34420 4.36747 4.40449 4.49872 Alpha virt. eigenvalues -- 4.52056 4.55749 4.68057 4.70381 4.82215 Alpha virt. eigenvalues -- 4.95679 5.08530 5.30812 5.40758 6.05664 Alpha virt. eigenvalues -- 6.82150 6.88169 7.05705 7.25508 7.30132 Alpha virt. eigenvalues -- 23.69061 23.84404 23.93937 23.97383 24.00414 Alpha virt. eigenvalues -- 24.03781 24.04080 24.06772 24.14493 24.17217 Alpha virt. eigenvalues -- 24.19001 24.20436 50.05940 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 9.958392 -2.732022 0.176116 -0.089201 -0.577822 0.142300 2 C -2.732022 7.648539 -0.167561 0.624905 -0.391705 -0.486041 3 C 0.176116 -0.167561 7.779955 -1.328371 0.355627 -0.067889 4 C -0.089201 0.624905 -1.328371 8.134596 0.069293 -0.974083 5 C -0.577822 -0.391705 0.355627 0.069293 6.715578 -0.206844 6 C 0.142300 -0.486041 -0.067889 -0.974083 -0.206844 6.379500 7 C -0.413638 0.468510 -0.592005 -0.186728 -0.339325 0.877411 8 H -0.013088 -0.068314 0.020098 -0.006227 0.033081 -0.008055 9 H 0.006110 0.029134 -0.013808 0.029336 -0.091477 0.399360 10 C -0.089499 -0.073702 0.211808 -0.853143 -0.564164 0.925763 11 C 0.017776 0.014484 -0.019068 -0.004754 0.127382 -0.127515 12 H -0.000076 -0.000884 0.002547 -0.006707 -0.011601 0.001195 13 H -0.000403 0.000604 -0.004407 0.015807 0.018315 -0.013396 14 H 0.000649 0.004053 -0.000131 0.001874 -0.005234 0.007490 15 O 0.005272 0.042638 0.012799 0.193830 -0.011109 -0.156552 16 H 0.003593 0.031713 -0.069525 0.456409 -0.079621 0.000651 17 H -0.026327 -0.022349 0.402055 -0.046588 0.016138 0.002396 18 C -0.801212 0.438258 -0.198019 0.042734 0.025440 0.060992 19 C -0.188437 0.178180 0.090056 -0.040547 0.016386 -0.016144 20 H -0.041668 0.014411 0.018380 -0.009501 0.001531 0.000313 21 H -0.007439 -0.006135 -0.008200 0.003383 0.000030 0.001316 22 H 0.014943 0.009598 0.005929 0.000111 0.000198 -0.002096 23 C 0.544505 -0.383952 -0.018594 0.017630 -0.023199 0.001911 24 H 0.002319 -0.009717 0.012484 -0.002407 0.000480 -0.000454 25 H 0.001521 0.017516 0.001780 0.000218 0.000365 0.000053 26 H -0.006139 -0.022751 -0.005711 0.000186 -0.000470 0.000249 27 H -0.010790 -0.026028 -0.003161 -0.001597 -0.000587 0.002433 28 H 0.618868 -0.214030 0.031560 -0.006370 -0.001923 0.007461 29 H 0.475456 -0.104401 -0.065023 0.017895 -0.006159 0.003937 7 8 9 10 11 12 1 C -0.413638 -0.013088 0.006110 -0.089499 0.017776 -0.000076 2 C 0.468510 -0.068314 0.029134 -0.073702 0.014484 -0.000884 3 C -0.592005 0.020098 -0.013808 0.211808 -0.019068 0.002547 4 C -0.186728 -0.006227 0.029336 -0.853143 -0.004754 -0.006707 5 C -0.339325 0.033081 -0.091477 -0.564164 0.127382 -0.011601 6 C 0.877411 -0.008055 0.399360 0.925763 -0.127515 0.001195 7 C 5.769922 0.378712 -0.013339 0.200929 -0.011113 -0.001385 8 H 0.378712 0.584592 -0.006139 -0.002221 0.001620 -0.000001 9 H -0.013339 -0.006139 0.586973 -0.002058 -0.016233 0.000106 10 C 0.200929 -0.002221 -0.002058 6.300604 -0.304065 -0.041724 11 C -0.011113 0.001620 -0.016233 -0.304065 5.562033 0.438416 12 H -0.001385 -0.000001 0.000106 -0.041724 0.438416 0.509707 13 H 0.001631 -0.000013 -0.000782 -0.050844 0.398626 -0.021588 14 H 0.010974 0.000009 -0.001004 -0.047749 0.394044 -0.021660 15 O -0.017362 0.000023 0.000320 0.093932 0.002865 0.003654 16 H -0.000495 0.000094 -0.000416 -0.007756 0.004057 -0.000017 17 H 0.017005 -0.000421 0.000125 -0.002009 0.000182 -0.000001 18 C 0.248559 -0.000759 -0.000162 -0.002169 0.000137 -0.000001 19 C -0.056105 -0.000924 0.000044 0.003281 -0.000146 0.000000 20 H 0.004886 -0.000385 -0.000011 -0.000452 -0.000036 -0.000000 21 H 0.001258 0.000030 0.000001 0.000094 -0.000001 0.000000 22 H -0.006344 0.000018 0.000000 0.000031 -0.000002 -0.000000 23 C -0.013239 0.000376 -0.000002 -0.002283 0.000126 -0.000000 24 H -0.005985 0.000001 0.000000 0.000007 -0.000001 -0.000000 25 H 0.000470 0.000006 0.000000 0.000016 -0.000000 0.000000 26 H 0.004425 0.000022 -0.000000 -0.000014 -0.000000 0.000000 27 H 0.002542 0.000086 -0.000001 0.000202 -0.000023 -0.000000 28 H -0.020461 0.005555 -0.000055 -0.000146 0.000008 -0.000000 29 H 0.033256 0.000035 0.000027 -0.000717 0.000018 0.000000 13 14 15 16 17 18 1 C -0.000403 0.000649 0.005272 0.003593 -0.026327 -0.801212 2 C 0.000604 0.004053 0.042638 0.031713 -0.022349 0.438258 3 C -0.004407 -0.000131 0.012799 -0.069525 0.402055 -0.198019 4 C 0.015807 0.001874 0.193830 0.456409 -0.046588 0.042734 5 C 0.018315 -0.005234 -0.011109 -0.079621 0.016138 0.025440 6 C -0.013396 0.007490 -0.156552 0.000651 0.002396 0.060992 7 C 0.001631 0.010974 -0.017362 -0.000495 0.017005 0.248559 8 H -0.000013 0.000009 0.000023 0.000094 -0.000421 -0.000759 9 H -0.000782 -0.001004 0.000320 -0.000416 0.000125 -0.000162 10 C -0.050844 -0.047749 0.093932 -0.007756 -0.002009 -0.002169 11 C 0.398626 0.394044 0.002865 0.004057 0.000182 0.000137 12 H -0.021588 -0.021660 0.003654 -0.000017 -0.000001 -0.000001 13 H 0.548270 -0.033944 0.002661 -0.000000 -0.000001 0.000030 14 H -0.033944 0.548910 0.002450 0.000004 -0.000001 -0.000034 15 O 0.002661 0.002450 8.285235 0.007274 0.000268 0.000171 16 H -0.000000 0.000004 0.007274 0.533414 -0.005935 0.000117 17 H -0.000001 -0.000001 0.000268 -0.005935 0.582039 -0.006798 18 C 0.000030 -0.000034 0.000171 0.000117 -0.006798 5.444616 19 C -0.000005 0.000002 -0.000050 -0.000015 0.002841 0.217700 20 H -0.000000 0.000001 -0.000003 -0.000003 -0.000054 -0.018001 21 H 0.000000 -0.000000 0.000000 -0.000000 0.000008 -0.037112 22 H -0.000000 0.000000 0.000000 0.000000 0.000002 -0.041168 23 C -0.000002 0.000002 0.000025 -0.000013 -0.002852 -0.045630 24 H 0.000000 0.000000 -0.000000 0.000000 0.000034 -0.053794 25 H 0.000000 0.000000 0.000000 0.000000 0.000024 -0.030958 26 H -0.000000 0.000000 -0.000000 0.000000 0.000002 -0.007228 27 H 0.000000 0.000000 -0.000002 0.000026 0.001518 0.405253 28 H 0.000000 -0.000000 0.000000 0.000025 -0.000124 -0.086567 29 H 0.000000 -0.000000 0.000001 -0.000036 0.003078 -0.038534 19 20 21 22 23 24 1 C -0.188437 -0.041668 -0.007439 0.014943 0.544505 0.002319 2 C 0.178180 0.014411 -0.006135 0.009598 -0.383952 -0.009717 3 C 0.090056 0.018380 -0.008200 0.005929 -0.018594 0.012484 4 C -0.040547 -0.009501 0.003383 0.000111 0.017630 -0.002407 5 C 0.016386 0.001531 0.000030 0.000198 -0.023199 0.000480 6 C -0.016144 0.000313 0.001316 -0.002096 0.001911 -0.000454 7 C -0.056105 0.004886 0.001258 -0.006344 -0.013239 -0.005985 8 H -0.000924 -0.000385 0.000030 0.000018 0.000376 0.000001 9 H 0.000044 -0.000011 0.000001 0.000000 -0.000002 0.000000 10 C 0.003281 -0.000452 0.000094 0.000031 -0.002283 0.000007 11 C -0.000146 -0.000036 -0.000001 -0.000002 0.000126 -0.000001 12 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 13 H -0.000005 -0.000000 0.000000 -0.000000 -0.000002 0.000000 14 H 0.000002 0.000001 -0.000000 0.000000 0.000002 0.000000 15 O -0.000050 -0.000003 0.000000 0.000000 0.000025 -0.000000 16 H -0.000015 -0.000003 -0.000000 0.000000 -0.000013 0.000000 17 H 0.002841 -0.000054 0.000008 0.000002 -0.002852 0.000034 18 C 0.217700 -0.018001 -0.037112 -0.041168 -0.045630 -0.053794 19 C 5.326363 0.409666 0.417522 0.411754 -0.192960 0.013324 20 H 0.409666 0.547951 -0.031508 -0.025902 0.004481 -0.000375 21 H 0.417522 -0.031508 0.566597 -0.032085 0.001936 -0.000294 22 H 0.411754 -0.025902 -0.032085 0.570001 -0.016844 0.000086 23 C -0.192960 0.004481 0.001936 -0.016844 5.500438 0.420495 24 H 0.013324 -0.000375 -0.000294 0.000086 0.420495 0.569979 25 H -0.009091 0.000046 -0.000514 0.003285 0.394556 -0.026578 26 H -0.010583 -0.000152 0.003858 -0.000419 0.414439 -0.032997 27 H -0.041015 -0.004643 0.008470 -0.006472 -0.029158 -0.007096 28 H -0.008265 0.000229 0.002418 -0.000107 0.010153 -0.000679 29 H 0.003722 0.000051 -0.000082 -0.000302 0.008327 0.003643 25 26 27 28 29 1 C 0.001521 -0.006139 -0.010790 0.618868 0.475456 2 C 0.017516 -0.022751 -0.026028 -0.214030 -0.104401 3 C 0.001780 -0.005711 -0.003161 0.031560 -0.065023 4 C 0.000218 0.000186 -0.001597 -0.006370 0.017895 5 C 0.000365 -0.000470 -0.000587 -0.001923 -0.006159 6 C 0.000053 0.000249 0.002433 0.007461 0.003937 7 C 0.000470 0.004425 0.002542 -0.020461 0.033256 8 H 0.000006 0.000022 0.000086 0.005555 0.000035 9 H 0.000000 -0.000000 -0.000001 -0.000055 0.000027 10 C 0.000016 -0.000014 0.000202 -0.000146 -0.000717 11 C -0.000000 -0.000000 -0.000023 0.000008 0.000018 12 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 13 H 0.000000 -0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 15 O 0.000000 -0.000000 -0.000002 0.000000 0.000001 16 H 0.000000 0.000000 0.000026 0.000025 -0.000036 17 H 0.000024 0.000002 0.001518 -0.000124 0.003078 18 C -0.030958 -0.007228 0.405253 -0.086567 -0.038534 19 C -0.009091 -0.010583 -0.041015 -0.008265 0.003722 20 H 0.000046 -0.000152 -0.004643 0.000229 0.000051 21 H -0.000514 0.003858 0.008470 0.002418 -0.000082 22 H 0.003285 -0.000419 -0.006472 -0.000107 -0.000302 23 C 0.394556 0.414439 -0.029158 0.010153 0.008327 24 H -0.026578 -0.032997 -0.007096 -0.000679 0.003643 25 H 0.567192 -0.032106 -0.006710 -0.000228 0.000061 26 H -0.032106 0.563815 0.008628 0.004092 -0.000187 27 H -0.006710 0.008628 0.644399 0.008804 -0.007397 28 H -0.000228 0.004092 0.008804 0.568545 -0.035041 29 H 0.000061 -0.000187 -0.007397 -0.035041 0.588528 Mulliken charges: 1 1 C -0.970059 2 C 1.187052 3 C -0.559721 4 C -0.051985 5 C 0.931393 6 C -0.755663 7 C -0.342962 8 H 0.082187 9 H 0.093950 10 C 0.308048 11 C -0.478819 12 H 0.150021 13 H 0.139440 14 H 0.139294 15 O -0.468343 16 H 0.126456 17 H 0.085742 18 C 0.484138 19 C -0.526555 20 H 0.130746 21 H 0.116448 22 H 0.115783 23 C -0.590672 24 H 0.117524 25 H 0.119077 26 H 0.119040 27 H 0.062320 28 H 0.116277 29 H 0.119845 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.733937 2 C 1.187052 3 C -0.473979 4 C 0.074470 5 C 0.931393 6 C -0.661713 7 C -0.260775 10 C 0.308048 11 C -0.050063 15 O -0.468343 18 C 0.546458 19 C -0.163578 23 C -0.235032 Electronic spatial extent (au): = 3606.0726 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6420 Y= 2.2676 Z= -0.7664 Tot= 3.5650 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.1078 YY= -78.3753 ZZ= -82.2671 XY= 11.2032 XZ= -2.3714 YZ= 0.0458 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8577 YY= 3.8747 ZZ= -0.0170 XY= 11.2032 XZ= -2.3714 YZ= 0.0458 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.0221 YYY= -1.7502 ZZZ= 5.3797 XYY= -4.4591 XXY= 42.0988 XXZ= -10.5213 XZZ= 1.0561 YZZ= 0.3865 YYZ= -3.4404 XYZ= 5.9684 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4298.5174 YYYY= -528.3899 ZZZZ= -311.5489 XXXY= 169.6477 XXXZ= -57.6691 YYYX= 6.2969 YYYZ= -8.8049 ZZZX= 3.0463 ZZZY= -2.1545 XXYY= -811.6775 XXZZ= -732.8861 YYZZ= -144.8518 XXYZ= 16.5833 YYXZ= 3.6874 ZZXY= 4.0930 N-N= 7.491743737018D+02 E-N=-2.758180778670D+03 KE= 5.399060220567D+02 B after Tr= 0.104568 0.056744 -0.028232 Rot= 0.999617 -0.011616 0.007027 0.024134 Ang= -3.17 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 C,5,B9,4,A8,3,D7,0 C,10,B10,5,A9,4,D8,0 H,11,B11,10,A10,5,D9,0 H,11,B12,10,A11,5,D10,0 H,11,B13,10,A12,5,D11,0 O,10,B14,5,A13,4,D12,0 H,4,B15,3,A14,2,D13,0 H,3,B16,2,A15,7,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=1.50924292 B2=1.40095435 B3=1.38383111 B4=1.40003588 B5=1.39672602 B6=1.39014692 B7=1.0843733 B8=1.08259874 B9=1.49594973 B10=1.51661031 B11=1.08781296 B12=1.09310069 B13=1.09306246 B14=1.21659411 B15=1.08253002 B16=1.08491793 B17=1.54729731 B18=1.53161128 B19=1.09162684 B20=1.09494551 B21=1.09272009 B22=1.53219764 B23=1.09308254 B24=1.09272927 B25=1.09457243 B26=1.09645972 B27=1.0949549 B28=1.09500705 A1=120.5384156 A2=121.1902916 A3=120.6526319 A4=118.44351293 A5=120.62959335 A6=119.43237721 A7=120.41280404 A8=118.74755163 A9=118.96480916 A10=108.68925945 A11=110.93945827 A12=110.97688757 A13=120.73581856 A14=121.00669647 A15=119.40658794 A16=114.72727268 A17=112.12229207 A18=111.82934529 A19=110.81610733 A20=110.79049999 A21=110.16343189 A22=111.5071329 A23=111.07026235 A24=110.93608306 A25=107.45254541 A26=109.52920865 A27=108.79883102 D1=-179.35326954 D2=-0.11800912 D3=-0.13570254 D4=0.16915718 D5=-179.76010307 D6=-179.70621506 D7=-179.89709897 D8=179.93772336 D9=179.77160784 D10=-59.92413014 D11=59.41601674 D12=-0.0858956 D13=-179.80435412 D14=-179.26758358 D15=73.68416143 D16=63.77591777 D17=-58.16621889 D18=62.21988702 D19=-178.44131752 D20=-172.06397452 D21=57.85536736 D22=178.18157558 D23=-62.2189207 D24=-54.68414718 D25=-163.7536819 D26=-47.69285201 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C12H16O1\BESSELMAN\06-A ug-2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C12H16O 4′-isobutylacetophenone\\0,1\C,-0.0379059418,-0.1411502148,-0.004715 8283\C,-0.024513148,-0.0955786156,1.5037794644\C,1.1643918986,0.164908 7054,2.197554809\C,1.1947895615,0.1967237717,3.5806861562\C,0.03115901 44,-0.0294578577,4.3256064763\C,-1.1586373816,-0.2844887018,3.63990437 48\C,-1.1825201717,-0.3158018573,2.2503153904\H,-2.1177932483,-0.51173 68601,1.7377344615\H,-2.0781478325,-0.4590633207,4.1840038721\C,0.1122 190814,0.0172390026,5.8186283351\C,-1.1456068702,-0.2256474032,6.63040 84081\H,-0.897019122,-0.1573863043,7.6872345967\H,-1.9144245257,0.5132 927565,6.3900836896\H,-1.5633951329,-1.2132633909,6.4186227541\O,1.168 6214976,0.2457061816,6.3771244533\H,2.1145040939,0.4014009285,4.113699 9295\H,2.0764030571,0.3514101729,1.6403297461\C,0.6109373958,-1.403965 6455,-0.6198812282\C,-0.1462679216,-2.6817839976,-0.2461788191\H,-0.20 2993725,-2.8183987118,0.8353792054\H,-1.1693048165,-2.6558292021,-0.63 5572631\H,0.3453878399,-3.5615340658,-0.6684957944\C,0.7191134365,-1.2 545474487,-2.1409340696\H,1.2984850753,-0.3695405829,-2.4164713471\H,1 .2049657862,-2.1254329717,-2.5876589889\H,-0.2717864179,-1.1591268304, -2.5960177859\H,1.6267490948,-1.482360112,-0.2146593004\H,-1.069455173 1,-0.0655830058,-0.3640513573\H,0.4906945557,0.7374602718,-0.388988613 6\\Version=ES64L-G16RevC.01\State=1-A\HF=-542.3165456\RMSD=3.606e-09\R MSF=1.782e-05\Dipole=-0.8741977,-0.2759555,-1.0615588\Quadrupole=3.439 6377,-0.305097,-3.1345407,-0.4535707,-8.0520481,-2.1984428\PG=C01 [X(C 12H16O1)]\\@ The archive entry for this job was punched. I LOVE THOSE WHO LONG FOR THE IMPOSSIBLE. -- GOETHE Job cpu time: 0 days 2 hours 24 minutes 50.3 seconds. Elapsed time: 0 days 2 hours 25 minutes 23.0 seconds. File lengths (MBytes): RWF= 124 Int= 0 D2E= 0 Chk= 20 Scr= 1 Normal termination of Gaussian 16 at Tue Aug 6 21:56:12 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-1704971/146495/Gau-2730743.chk" --------------------------------- C12H16O 4′-isobutylacetophenone --------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0379059418,-0.1411502148,-0.0047158283 C,0,-0.024513148,-0.0955786156,1.5037794644 C,0,1.1643918986,0.1649087054,2.197554809 C,0,1.1947895615,0.1967237717,3.5806861562 C,0,0.0311590144,-0.0294578577,4.3256064763 C,0,-1.1586373816,-0.2844887018,3.6399043748 C,0,-1.1825201717,-0.3158018573,2.2503153904 H,0,-2.1177932483,-0.5117368601,1.7377344615 H,0,-2.0781478325,-0.4590633207,4.1840038721 C,0,0.1122190814,0.0172390026,5.8186283351 C,0,-1.1456068702,-0.2256474032,6.6304084081 H,0,-0.897019122,-0.1573863043,7.6872345967 H,0,-1.9144245257,0.5132927565,6.3900836896 H,0,-1.5633951329,-1.2132633909,6.4186227541 O,0,1.1686214976,0.2457061816,6.3771244533 H,0,2.1145040939,0.4014009285,4.1136999295 H,0,2.0764030571,0.3514101729,1.6403297461 C,0,0.6109373958,-1.4039656455,-0.6198812282 C,0,-0.1462679216,-2.6817839976,-0.2461788191 H,0,-0.202993725,-2.8183987118,0.8353792054 H,0,-1.1693048165,-2.6558292021,-0.635572631 H,0,0.3453878399,-3.5615340658,-0.6684957944 C,0,0.7191134365,-1.2545474487,-2.1409340696 H,0,1.2984850753,-0.3695405829,-2.4164713471 H,0,1.2049657862,-2.1254329717,-2.5876589889 H,0,-0.2717864179,-1.1591268304,-2.5960177859 H,0,1.6267490948,-1.482360112,-0.2146593004 H,0,-1.0694551731,-0.0655830058,-0.3640513573 H,0,0.4906945557,0.7374602718,-0.3889886136 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5092 calculate D2E/DX2 analytically ! ! R2 R(1,18) 1.5473 calculate D2E/DX2 analytically ! ! R3 R(1,28) 1.095 calculate D2E/DX2 analytically ! ! R4 R(1,29) 1.095 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.401 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3953 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3838 calculate D2E/DX2 analytically ! ! R8 R(3,17) 1.0849 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4 calculate D2E/DX2 analytically ! ! R10 R(4,16) 1.0825 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3967 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.4959 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3901 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.0826 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0844 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.5166 calculate D2E/DX2 analytically ! ! R17 R(10,15) 1.2166 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.0878 calculate D2E/DX2 analytically ! ! R19 R(11,13) 1.0931 calculate D2E/DX2 analytically ! ! R20 R(11,14) 1.0931 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.5316 calculate D2E/DX2 analytically ! ! R22 R(18,23) 1.5322 calculate D2E/DX2 analytically ! ! R23 R(18,27) 1.0965 calculate D2E/DX2 analytically ! ! R24 R(19,20) 1.0916 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.0949 calculate D2E/DX2 analytically ! ! R26 R(19,22) 1.0927 calculate D2E/DX2 analytically ! ! R27 R(23,24) 1.0931 calculate D2E/DX2 analytically ! ! R28 R(23,25) 1.0927 calculate D2E/DX2 analytically ! ! R29 R(23,26) 1.0946 calculate D2E/DX2 analytically ! ! A1 A(2,1,18) 114.7273 calculate D2E/DX2 analytically ! ! A2 A(2,1,28) 109.5292 calculate D2E/DX2 analytically ! ! A3 A(2,1,29) 108.7988 calculate D2E/DX2 analytically ! ! A4 A(18,1,28) 108.7179 calculate D2E/DX2 analytically ! ! A5 A(18,1,29) 108.2343 calculate D2E/DX2 analytically ! ! A6 A(28,1,29) 106.5135 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.5384 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 121.5102 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 117.9507 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.1903 calculate D2E/DX2 analytically ! ! A11 A(2,3,17) 119.4066 calculate D2E/DX2 analytically ! ! A12 A(4,3,17) 119.4019 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.6526 calculate D2E/DX2 analytically ! ! A14 A(3,4,16) 121.0067 calculate D2E/DX2 analytically ! ! A15 A(5,4,16) 118.34 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 118.4435 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 118.7476 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 122.8085 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.6296 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 120.4128 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 118.9575 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 121.1324 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 119.435 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 119.4324 calculate D2E/DX2 analytically ! ! A25 A(5,10,11) 118.9648 calculate D2E/DX2 analytically ! ! A26 A(5,10,15) 120.7358 calculate D2E/DX2 analytically ! ! A27 A(11,10,15) 120.2994 calculate D2E/DX2 analytically ! ! A28 A(10,11,12) 108.6893 calculate D2E/DX2 analytically ! ! A29 A(10,11,13) 110.9395 calculate D2E/DX2 analytically ! ! A30 A(10,11,14) 110.9769 calculate D2E/DX2 analytically ! ! A31 A(12,11,13) 109.3842 calculate D2E/DX2 analytically ! ! A32 A(12,11,14) 109.4071 calculate D2E/DX2 analytically ! ! A33 A(13,11,14) 107.4194 calculate D2E/DX2 analytically ! ! A34 A(1,18,19) 112.1223 calculate D2E/DX2 analytically ! ! A35 A(1,18,23) 110.1634 calculate D2E/DX2 analytically ! ! A36 A(1,18,27) 107.4525 calculate D2E/DX2 analytically ! ! A37 A(19,18,23) 111.007 calculate D2E/DX2 analytically ! ! A38 A(19,18,27) 107.9506 calculate D2E/DX2 analytically ! ! A39 A(23,18,27) 107.9657 calculate D2E/DX2 analytically ! ! A40 A(18,19,20) 111.8293 calculate D2E/DX2 analytically ! ! A41 A(18,19,21) 110.8161 calculate D2E/DX2 analytically ! ! A42 A(18,19,22) 110.7905 calculate D2E/DX2 analytically ! ! A43 A(20,19,21) 107.8643 calculate D2E/DX2 analytically ! ! A44 A(20,19,22) 107.7908 calculate D2E/DX2 analytically ! ! A45 A(21,19,22) 107.5795 calculate D2E/DX2 analytically ! ! A46 A(18,23,24) 111.5071 calculate D2E/DX2 analytically ! ! A47 A(18,23,25) 111.0703 calculate D2E/DX2 analytically ! ! A48 A(18,23,26) 110.9361 calculate D2E/DX2 analytically ! ! A49 A(24,23,25) 107.8517 calculate D2E/DX2 analytically ! ! A50 A(24,23,26) 107.7249 calculate D2E/DX2 analytically ! ! A51 A(25,23,26) 107.5788 calculate D2E/DX2 analytically ! ! D1 D(18,1,2,3) 73.6842 calculate D2E/DX2 analytically ! ! D2 D(18,1,2,7) -105.9895 calculate D2E/DX2 analytically ! ! D3 D(28,1,2,3) -163.7537 calculate D2E/DX2 analytically ! ! D4 D(28,1,2,7) 16.5727 calculate D2E/DX2 analytically ! ! D5 D(29,1,2,3) -47.6929 calculate D2E/DX2 analytically ! ! D6 D(29,1,2,7) 132.6335 calculate D2E/DX2 analytically ! ! D7 D(2,1,18,19) 63.7759 calculate D2E/DX2 analytically ! ! D8 D(2,1,18,23) -172.064 calculate D2E/DX2 analytically ! ! D9 D(2,1,18,27) -54.6841 calculate D2E/DX2 analytically ! ! D10 D(28,1,18,19) -59.2231 calculate D2E/DX2 analytically ! ! D11 D(28,1,18,23) 64.937 calculate D2E/DX2 analytically ! ! D12 D(28,1,18,27) -177.6831 calculate D2E/DX2 analytically ! ! D13 D(29,1,18,19) -174.5389 calculate D2E/DX2 analytically ! ! D14 D(29,1,18,23) -50.3788 calculate D2E/DX2 analytically ! ! D15 D(29,1,18,27) 67.001 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -179.3533 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,17) 1.0474 calculate D2E/DX2 analytically ! ! D18 D(7,2,3,4) 0.3318 calculate D2E/DX2 analytically ! ! D19 D(7,2,3,17) -179.2676 calculate D2E/DX2 analytically ! ! D20 D(1,2,7,6) 179.384 calculate D2E/DX2 analytically ! ! D21 D(1,2,7,8) -0.8054 calculate D2E/DX2 analytically ! ! D22 D(3,2,7,6) -0.2978 calculate D2E/DX2 analytically ! ! D23 D(3,2,7,8) 179.5128 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,5) -0.118 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,16) -179.8044 calculate D2E/DX2 analytically ! ! D26 D(17,3,4,5) 179.4814 calculate D2E/DX2 analytically ! ! D27 D(17,3,4,16) -0.205 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -0.1357 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,10) -179.8971 calculate D2E/DX2 analytically ! ! D30 D(16,4,5,6) 179.5589 calculate D2E/DX2 analytically ! ! D31 D(16,4,5,10) -0.2025 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,7) 0.1692 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,9) -179.7062 calculate D2E/DX2 analytically ! ! D34 D(10,5,6,7) 179.9203 calculate D2E/DX2 analytically ! ! D35 D(10,5,6,9) 0.0449 calculate D2E/DX2 analytically ! ! D36 D(4,5,10,11) 179.9377 calculate D2E/DX2 analytically ! ! D37 D(4,5,10,15) -0.0859 calculate D2E/DX2 analytically ! ! D38 D(6,5,10,11) 0.1873 calculate D2E/DX2 analytically ! ! D39 D(6,5,10,15) -179.8363 calculate D2E/DX2 analytically ! ! D40 D(5,6,7,2) 0.0505 calculate D2E/DX2 analytically ! ! D41 D(5,6,7,8) -179.7601 calculate D2E/DX2 analytically ! ! D42 D(9,6,7,2) 179.9277 calculate D2E/DX2 analytically ! ! D43 D(9,6,7,8) 0.1171 calculate D2E/DX2 analytically ! ! D44 D(5,10,11,12) 179.7716 calculate D2E/DX2 analytically ! ! D45 D(5,10,11,13) -59.9241 calculate D2E/DX2 analytically ! ! D46 D(5,10,11,14) 59.416 calculate D2E/DX2 analytically ! ! D47 D(15,10,11,12) -0.2049 calculate D2E/DX2 analytically ! ! D48 D(15,10,11,13) 120.0994 calculate D2E/DX2 analytically ! ! D49 D(15,10,11,14) -120.5605 calculate D2E/DX2 analytically ! ! D50 D(1,18,19,20) -58.1662 calculate D2E/DX2 analytically ! ! D51 D(1,18,19,21) 62.2199 calculate D2E/DX2 analytically ! ! D52 D(1,18,19,22) -178.4413 calculate D2E/DX2 analytically ! ! D53 D(23,18,19,20) 178.1447 calculate D2E/DX2 analytically ! ! D54 D(23,18,19,21) -61.4691 calculate D2E/DX2 analytically ! ! D55 D(23,18,19,22) 57.8696 calculate D2E/DX2 analytically ! ! D56 D(27,18,19,20) 59.9987 calculate D2E/DX2 analytically ! ! D57 D(27,18,19,21) -179.6152 calculate D2E/DX2 analytically ! ! D58 D(27,18,19,22) -60.2764 calculate D2E/DX2 analytically ! ! D59 D(1,18,23,24) 57.8554 calculate D2E/DX2 analytically ! ! D60 D(1,18,23,25) 178.1816 calculate D2E/DX2 analytically ! ! D61 D(1,18,23,26) -62.2189 calculate D2E/DX2 analytically ! ! D62 D(19,18,23,24) -177.3427 calculate D2E/DX2 analytically ! ! D63 D(19,18,23,25) -57.0165 calculate D2E/DX2 analytically ! ! D64 D(19,18,23,26) 62.583 calculate D2E/DX2 analytically ! ! D65 D(27,18,23,24) -59.2059 calculate D2E/DX2 analytically ! ! D66 D(27,18,23,25) 61.1203 calculate D2E/DX2 analytically ! ! D67 D(27,18,23,26) -179.2802 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 -0.037906 -0.141150 -0.004716 2 6 0 -0.024513 -0.095579 1.503779 3 6 0 1.164392 0.164909 2.197555 4 6 0 1.194790 0.196724 3.580686 5 6 0 0.031159 -0.029458 4.325606 6 6 0 -1.158637 -0.284489 3.639904 7 6 0 -1.182520 -0.315802 2.250315 8 1 0 -2.117793 -0.511737 1.737734 9 1 0 -2.078148 -0.459063 4.184004 10 6 0 0.112219 0.017239 5.818628 11 6 0 -1.145607 -0.225647 6.630408 12 1 0 -0.897019 -0.157386 7.687235 13 1 0 -1.914425 0.513293 6.390084 14 1 0 -1.563395 -1.213263 6.418623 15 8 0 1.168621 0.245706 6.377124 16 1 0 2.114504 0.401401 4.113700 17 1 0 2.076403 0.351410 1.640330 18 6 0 0.610937 -1.403966 -0.619881 19 6 0 -0.146268 -2.681784 -0.246179 20 1 0 -0.202994 -2.818399 0.835379 21 1 0 -1.169305 -2.655829 -0.635573 22 1 0 0.345388 -3.561534 -0.668496 23 6 0 0.719113 -1.254547 -2.140934 24 1 0 1.298485 -0.369541 -2.416471 25 1 0 1.204966 -2.125433 -2.587659 26 1 0 -0.271786 -1.159127 -2.596018 27 1 0 1.626749 -1.482360 -0.214659 28 1 0 -1.069455 -0.065583 -0.364051 29 1 0 0.490695 0.737460 -0.388989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509243 0.000000 3 C 2.527684 1.400954 0.000000 4 C 3.806416 2.426042 1.383831 0.000000 5 C 4.332313 2.823151 2.418801 1.400036 0.000000 6 C 3.815736 2.425893 2.771064 2.402851 1.396726 7 C 2.534918 1.395276 2.396218 2.772034 2.421124 8 H 2.738503 2.147031 3.382606 3.856370 3.398186 9 H 4.670014 3.396048 3.853490 3.392074 2.157264 10 C 5.827432 4.318489 3.773731 2.492501 1.495950 11 C 6.727482 5.249390 5.013863 3.867384 2.595261 12 H 7.739796 6.245014 5.872808 4.622207 3.489760 13 H 6.696497 5.274321 5.213231 4.202397 2.888242 14 H 6.688484 5.270015 5.211295 4.201134 2.885258 15 O 6.506401 5.028870 4.180353 2.796990 2.361834 16 H 4.678523 3.410875 2.151802 1.082530 2.137959 17 H 2.723801 2.152276 1.084918 2.136856 3.396880 18 C 1.547297 2.574026 3.271945 4.532974 5.165585 19 C 2.554382 3.125002 3.974081 4.972840 5.288434 20 H 2.810814 2.809335 3.553222 4.310623 4.473780 21 H 2.828720 3.527359 4.629181 5.612739 5.740404 22 H 3.505217 4.107122 4.771938 5.735986 6.124978 23 C 2.525106 3.896168 4.586460 5.921942 6.617422 24 H 2.766707 4.146534 4.646811 6.024725 6.868580 25 H 3.486216 4.729883 5.305241 6.590978 7.318755 26 H 2.793890 4.242713 5.176294 6.491598 7.019744 27 H 2.148022 2.757329 2.957371 4.172596 5.027012 28 H 1.094955 2.140466 3.406615 4.555937 4.817214 29 H 1.095007 2.131188 2.733476 4.067734 4.798619 6 7 8 9 10 6 C 0.000000 7 C 1.390147 0.000000 8 H 2.142399 1.084373 0.000000 9 H 1.082599 2.135843 2.447158 0.000000 10 C 2.540266 3.810528 4.680434 2.774269 0.000000 11 C 2.991111 4.381176 4.996524 2.628500 1.516610 12 H 4.057768 5.446714 6.083782 3.709272 2.130902 13 H 2.961614 4.284946 4.768270 2.416417 2.163311 14 H 2.957656 4.280805 4.765523 2.413982 2.163750 15 O 3.631751 4.782647 5.735694 3.980953 1.216594 16 H 3.377630 3.854472 4.938762 4.280616 2.657726 17 H 3.855924 3.381987 4.283199 4.938364 4.629025 18 C 4.746620 3.555084 3.714888 5.585815 6.612333 19 C 4.676918 3.592238 3.540046 5.319696 6.643299 20 H 3.898630 3.037187 3.130717 4.505103 5.742210 21 H 4.889077 3.715407 3.336068 5.374020 7.102416 22 H 5.618134 4.624796 4.599833 6.248648 7.412474 23 C 6.155084 4.876528 4.862497 6.961487 8.083341 24 H 6.536388 5.285563 5.380391 7.414576 8.329087 25 H 6.910734 5.690417 5.688038 7.707856 8.743615 26 H 6.359105 5.002757 4.754815 7.051363 8.505149 27 H 4.904175 3.915221 4.333076 5.841373 6.398684 28 H 4.010927 2.628746 2.390726 4.675157 6.295136 29 H 4.471762 3.297717 3.589938 5.379859 6.260708 11 12 13 14 15 11 C 0.000000 12 H 1.087813 0.000000 13 H 1.093101 1.779754 0.000000 14 H 1.093062 1.779975 1.762110 0.000000 15 O 2.375285 2.479061 3.094664 3.097455 0.000000 16 H 4.165973 4.706556 4.628899 4.631064 2.458053 17 H 5.967850 6.757601 6.205890 6.207126 4.824154 18 C 7.552522 8.534405 7.693695 7.369167 7.210445 19 C 7.370125 8.359142 7.574620 6.970250 7.359842 20 H 6.418196 7.383128 6.699545 5.966553 6.479275 21 H 7.661646 8.693991 7.743280 7.210962 7.941204 22 H 8.162427 9.107691 8.457808 7.706171 8.050687 23 C 9.026199 10.020406 9.101596 8.858756 8.660839 24 H 9.372317 10.341669 9.415816 9.325294 8.816049 25 H 9.700884 10.670754 9.863738 9.466202 9.273131 26 H 9.314606 10.350830 9.286833 9.106862 9.195956 27 H 7.491344 8.400291 7.755332 7.365451 6.829913 28 H 6.996705 8.053656 6.831355 6.896797 7.109806 29 H 7.271657 8.243293 7.196574 7.373478 6.817748 16 17 18 19 20 16 H 0.000000 17 H 2.474169 0.000000 18 C 5.284586 3.215196 0.000000 19 C 5.798764 4.207071 1.531611 0.000000 20 H 5.146386 3.986387 2.186524 1.091627 0.000000 21 H 6.533425 4.975725 2.176389 1.094946 1.767452 22 H 6.457865 4.861915 2.174392 1.092720 1.764826 23 C 6.618892 4.326580 1.532198 2.525072 3.486309 24 H 6.625962 4.193157 2.184146 3.484817 4.338880 25 H 7.219443 4.976951 2.178425 2.760052 3.765600 26 H 7.290401 5.073693 2.178133 2.802853 3.812139 27 H 4.745646 2.646864 1.096460 2.140841 2.497106 28 H 5.514157 3.753379 2.163432 2.776810 3.125281 29 H 4.798322 2.604158 2.157191 3.480998 3.824188 21 22 23 24 25 21 H 0.000000 22 H 1.765129 0.000000 23 C 2.792101 2.762233 0.000000 24 H 3.806403 3.761999 1.093083 0.000000 25 H 3.119154 2.546458 1.092729 1.766694 0.000000 26 H 2.624691 3.141306 1.094572 1.766759 1.764827 27 H 3.061391 2.484113 2.141550 2.488795 2.494508 28 H 2.606352 3.783668 2.787459 3.148326 3.789512 29 H 3.785606 4.310521 2.662627 2.447174 3.679741 26 27 28 29 26 H 0.000000 27 H 3.062643 0.000000 28 H 2.610323 3.049441 0.000000 29 H 3.008222 2.499723 1.754870 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 -2.328264 -0.077726 -0.882187 2 6 0 -0.843863 -0.078251 -0.609485 3 6 0 -0.186679 -1.261931 -0.249368 4 6 0 1.171294 -1.275284 0.016563 5 6 0 1.927264 -0.100108 -0.070451 6 6 0 1.279107 1.082448 -0.434176 7 6 0 -0.085487 1.089472 -0.699398 8 1 0 -0.568229 2.017819 -0.983998 9 1 0 1.833705 2.008612 -0.515797 10 6 0 3.392595 -0.163794 0.223853 11 6 0 4.216494 1.106021 0.129691 12 1 0 5.248905 0.870976 0.379126 13 1 0 4.173416 1.525776 -0.878684 14 1 0 3.841069 1.867983 0.817628 15 8 0 3.919229 -1.215531 0.534671 16 1 0 1.676701 -2.192250 0.291533 17 1 0 -0.751323 -2.186029 -0.184044 18 6 0 -3.217839 -0.201548 0.377755 19 6 0 -3.056410 0.996800 1.317828 20 1 0 -2.021276 1.122863 1.640712 21 1 0 -3.369680 1.922987 0.824933 22 1 0 -3.672460 0.874096 2.211955 23 6 0 -4.683725 -0.388575 -0.027004 24 1 0 -4.815254 -1.269547 -0.660578 25 1 0 -5.321566 -0.509817 0.851925 26 1 0 -5.049622 0.479910 -0.583729 27 1 0 -2.898926 -1.100548 0.918417 28 1 0 -2.601861 0.837777 -1.416907 29 1 0 -2.564349 -0.911514 -1.551591 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2606592 0.3336181 0.3156666 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 749.1743737018 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= 1.01D-06 NBF= 447 NBsUse= 446 1.00D-06 EigRej= 9.02D-07 NBFU= 446 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146495/Gau-2730743.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) = -542.316545608 A.U. after 1 cycles NFock= 1 Conv=0.22D-08 -V/T= 2.0045 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 446 NBasis= 447 NAE= 48 NBE= 48 NFC= 0 NFV= 0 NROrb= 446 NOA= 48 NOB= 48 NVA= 398 NVB= 398 **** Warning!!: The largest alpha MO coefficient is 0.20292266D+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= 2.06D+02 9.95D+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= 5.21D+01 1.63D+00. 87 vectors produced by pass 2 Test12= 2.12D-14 1.11D-09 XBig12= 7.53D-01 1.08D-01. 87 vectors produced by pass 3 Test12= 2.12D-14 1.11D-09 XBig12= 2.47D-03 4.57D-03. 87 vectors produced by pass 4 Test12= 2.12D-14 1.11D-09 XBig12= 4.54D-06 1.75D-04. 68 vectors produced by pass 5 Test12= 2.12D-14 1.11D-09 XBig12= 5.73D-09 5.89D-06. 16 vectors produced by pass 6 Test12= 2.12D-14 1.11D-09 XBig12= 6.18D-12 3.23D-07. 3 vectors produced by pass 7 Test12= 2.12D-14 1.11D-09 XBig12= 8.19D-15 1.76D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 522 with 90 vectors. Isotropic polarizability for W= 0.000000 150.07 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) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.11008 -10.26253 -10.19541 -10.18995 -10.18721 Alpha occ. eigenvalues -- -10.18405 -10.18306 -10.18274 -10.18144 -10.17944 Alpha occ. eigenvalues -- -10.17450 -10.16381 -10.16111 -1.04428 -0.87651 Alpha occ. eigenvalues -- -0.82335 -0.78170 -0.76181 -0.74251 -0.69531 Alpha occ. eigenvalues -- -0.69131 -0.62423 -0.61677 -0.57137 -0.56114 Alpha occ. eigenvalues -- -0.50796 -0.48610 -0.47143 -0.46067 -0.45145 Alpha occ. eigenvalues -- -0.44934 -0.44696 -0.43410 -0.42643 -0.41588 Alpha occ. eigenvalues -- -0.39514 -0.39280 -0.38684 -0.38198 -0.36921 Alpha occ. eigenvalues -- -0.36113 -0.35232 -0.34082 -0.33749 -0.33370 Alpha occ. eigenvalues -- -0.26885 -0.25904 -0.25707 Alpha virt. eigenvalues -- -0.06547 -0.02492 -0.00494 0.00442 0.01283 Alpha virt. eigenvalues -- 0.01526 0.02303 0.02986 0.03436 0.04171 Alpha virt. eigenvalues -- 0.04391 0.04567 0.04959 0.05745 0.06213 Alpha virt. eigenvalues -- 0.06653 0.06952 0.07922 0.08498 0.08624 Alpha virt. eigenvalues -- 0.09061 0.09590 0.09753 0.10432 0.10797 Alpha virt. eigenvalues -- 0.11164 0.11953 0.12441 0.12906 0.13632 Alpha virt. eigenvalues -- 0.13862 0.14783 0.15027 0.15208 0.15616 Alpha virt. eigenvalues -- 0.16225 0.16770 0.16991 0.18027 0.18177 Alpha virt. eigenvalues -- 0.18937 0.19225 0.19269 0.19819 0.20198 Alpha virt. eigenvalues -- 0.20207 0.21007 0.21223 0.21616 0.21814 Alpha virt. eigenvalues -- 0.22093 0.22552 0.22874 0.23130 0.23608 Alpha virt. eigenvalues -- 0.24050 0.24314 0.25113 0.25638 0.25900 Alpha virt. eigenvalues -- 0.26746 0.27359 0.27612 0.27817 0.28314 Alpha virt. eigenvalues -- 0.28967 0.29452 0.30083 0.30503 0.31095 Alpha virt. eigenvalues -- 0.31382 0.31785 0.33379 0.33793 0.33853 Alpha virt. eigenvalues -- 0.35691 0.36501 0.37628 0.37960 0.39635 Alpha virt. eigenvalues -- 0.41050 0.41607 0.41886 0.42190 0.44053 Alpha virt. eigenvalues -- 0.45811 0.46467 0.46606 0.47798 0.48911 Alpha virt. eigenvalues -- 0.49932 0.50858 0.50996 0.51931 0.52392 Alpha virt. eigenvalues -- 0.52793 0.53276 0.53562 0.55041 0.55391 Alpha virt. eigenvalues -- 0.56060 0.56545 0.57344 0.58113 0.58995 Alpha virt. eigenvalues -- 0.59877 0.60147 0.60805 0.61538 0.61890 Alpha virt. eigenvalues -- 0.62502 0.62622 0.63654 0.64402 0.64953 Alpha virt. eigenvalues -- 0.65623 0.66330 0.66525 0.68238 0.68303 Alpha virt. eigenvalues -- 0.68714 0.69578 0.70155 0.70343 0.70645 Alpha virt. eigenvalues -- 0.71400 0.71979 0.72958 0.73599 0.74030 Alpha virt. eigenvalues -- 0.75679 0.76400 0.76717 0.77330 0.78245 Alpha virt. eigenvalues -- 0.78939 0.79573 0.81561 0.81798 0.82533 Alpha virt. eigenvalues -- 0.82952 0.84077 0.85040 0.85346 0.86519 Alpha virt. eigenvalues -- 0.87038 0.87762 0.88581 0.90817 0.93254 Alpha virt. eigenvalues -- 0.93861 0.96488 0.96994 0.98486 0.98852 Alpha virt. eigenvalues -- 0.99983 1.01259 1.01901 1.05212 1.05667 Alpha virt. eigenvalues -- 1.06009 1.07049 1.08824 1.10436 1.11521 Alpha virt. eigenvalues -- 1.12449 1.12874 1.13638 1.15196 1.17560 Alpha virt. eigenvalues -- 1.18139 1.18738 1.20575 1.21023 1.21172 Alpha virt. eigenvalues -- 1.22504 1.23018 1.24514 1.26243 1.27575 Alpha virt. eigenvalues -- 1.28197 1.28396 1.30374 1.30568 1.32015 Alpha virt. eigenvalues -- 1.33305 1.33916 1.34606 1.35849 1.36774 Alpha virt. eigenvalues -- 1.37892 1.38348 1.39765 1.41157 1.42373 Alpha virt. eigenvalues -- 1.44640 1.44987 1.46501 1.48931 1.48977 Alpha virt. eigenvalues -- 1.51732 1.52641 1.53122 1.54055 1.58210 Alpha virt. eigenvalues -- 1.64527 1.64800 1.65286 1.66669 1.69796 Alpha virt. eigenvalues -- 1.71680 1.72218 1.74574 1.75115 1.76017 Alpha virt. eigenvalues -- 1.78172 1.78957 1.80262 1.81885 1.83922 Alpha virt. eigenvalues -- 1.86037 1.87744 1.88068 1.90105 1.93466 Alpha virt. eigenvalues -- 1.96505 1.97368 1.98026 1.99803 2.02191 Alpha virt. eigenvalues -- 2.05401 2.07847 2.12029 2.12828 2.14106 Alpha virt. eigenvalues -- 2.19185 2.21249 2.22279 2.23565 2.25176 Alpha virt. eigenvalues -- 2.25569 2.28491 2.29903 2.30639 2.32281 Alpha virt. eigenvalues -- 2.33770 2.34740 2.37241 2.37705 2.38064 Alpha virt. eigenvalues -- 2.38960 2.39518 2.41188 2.42069 2.45306 Alpha virt. eigenvalues -- 2.47236 2.48972 2.51859 2.54988 2.56427 Alpha virt. eigenvalues -- 2.58939 2.62905 2.63824 2.65338 2.65720 Alpha virt. eigenvalues -- 2.68192 2.69026 2.70947 2.74058 2.75239 Alpha virt. eigenvalues -- 2.75756 2.76279 2.78301 2.78849 2.80477 Alpha virt. eigenvalues -- 2.81494 2.83934 2.87241 2.88406 2.89631 Alpha virt. eigenvalues -- 2.90895 2.92343 2.92989 2.94026 2.98207 Alpha virt. eigenvalues -- 3.01118 3.02941 3.05223 3.09009 3.10810 Alpha virt. eigenvalues -- 3.11340 3.12767 3.13626 3.15122 3.17270 Alpha virt. eigenvalues -- 3.17651 3.21669 3.22986 3.24039 3.27900 Alpha virt. eigenvalues -- 3.28590 3.30235 3.30683 3.30725 3.31312 Alpha virt. eigenvalues -- 3.34322 3.34770 3.35758 3.36740 3.36969 Alpha virt. eigenvalues -- 3.39031 3.41328 3.42533 3.43667 3.46060 Alpha virt. eigenvalues -- 3.47264 3.48344 3.48954 3.50173 3.50667 Alpha virt. eigenvalues -- 3.52116 3.52444 3.54858 3.55237 3.56265 Alpha virt. eigenvalues -- 3.56837 3.59926 3.61104 3.63071 3.63300 Alpha virt. eigenvalues -- 3.63621 3.64009 3.65133 3.65920 3.67477 Alpha virt. eigenvalues -- 3.68052 3.71115 3.71925 3.73268 3.74135 Alpha virt. eigenvalues -- 3.75902 3.77754 3.78979 3.80689 3.83028 Alpha virt. eigenvalues -- 3.84228 3.86889 3.87531 3.88629 3.92338 Alpha virt. eigenvalues -- 3.94391 3.95421 3.98704 4.05143 4.06873 Alpha virt. eigenvalues -- 4.10816 4.11352 4.16823 4.19002 4.19590 Alpha virt. eigenvalues -- 4.21513 4.23777 4.24744 4.27266 4.28003 Alpha virt. eigenvalues -- 4.30432 4.34420 4.36747 4.40449 4.49872 Alpha virt. eigenvalues -- 4.52056 4.55749 4.68057 4.70381 4.82215 Alpha virt. eigenvalues -- 4.95679 5.08530 5.30812 5.40758 6.05664 Alpha virt. eigenvalues -- 6.82150 6.88169 7.05705 7.25508 7.30132 Alpha virt. eigenvalues -- 23.69061 23.84404 23.93937 23.97383 24.00414 Alpha virt. eigenvalues -- 24.03781 24.04080 24.06772 24.14493 24.17217 Alpha virt. eigenvalues -- 24.19001 24.20436 50.05940 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 9.958391 -2.732022 0.176116 -0.089200 -0.577822 0.142300 2 C -2.732022 7.648539 -0.167561 0.624905 -0.391705 -0.486041 3 C 0.176116 -0.167561 7.779956 -1.328371 0.355627 -0.067889 4 C -0.089200 0.624905 -1.328371 8.134595 0.069293 -0.974083 5 C -0.577822 -0.391705 0.355627 0.069293 6.715578 -0.206844 6 C 0.142300 -0.486041 -0.067889 -0.974083 -0.206844 6.379500 7 C -0.413638 0.468510 -0.592006 -0.186728 -0.339325 0.877411 8 H -0.013088 -0.068314 0.020098 -0.006227 0.033081 -0.008055 9 H 0.006110 0.029134 -0.013808 0.029336 -0.091477 0.399360 10 C -0.089499 -0.073702 0.211808 -0.853143 -0.564164 0.925763 11 C 0.017776 0.014483 -0.019068 -0.004754 0.127382 -0.127515 12 H -0.000076 -0.000884 0.002547 -0.006707 -0.011601 0.001195 13 H -0.000403 0.000604 -0.004407 0.015807 0.018315 -0.013396 14 H 0.000649 0.004053 -0.000131 0.001874 -0.005234 0.007490 15 O 0.005272 0.042638 0.012799 0.193830 -0.011109 -0.156552 16 H 0.003593 0.031713 -0.069525 0.456409 -0.079621 0.000651 17 H -0.026327 -0.022349 0.402055 -0.046588 0.016138 0.002396 18 C -0.801211 0.438258 -0.198019 0.042734 0.025440 0.060992 19 C -0.188437 0.178180 0.090056 -0.040547 0.016386 -0.016144 20 H -0.041668 0.014411 0.018380 -0.009501 0.001531 0.000313 21 H -0.007439 -0.006135 -0.008200 0.003383 0.000030 0.001316 22 H 0.014943 0.009598 0.005929 0.000111 0.000198 -0.002096 23 C 0.544505 -0.383952 -0.018594 0.017630 -0.023199 0.001911 24 H 0.002319 -0.009717 0.012484 -0.002407 0.000480 -0.000454 25 H 0.001521 0.017516 0.001780 0.000218 0.000365 0.000053 26 H -0.006139 -0.022751 -0.005711 0.000186 -0.000470 0.000249 27 H -0.010790 -0.026027 -0.003161 -0.001597 -0.000587 0.002433 28 H 0.618868 -0.214030 0.031560 -0.006370 -0.001923 0.007461 29 H 0.475456 -0.104401 -0.065023 0.017895 -0.006159 0.003937 7 8 9 10 11 12 1 C -0.413638 -0.013088 0.006110 -0.089499 0.017776 -0.000076 2 C 0.468510 -0.068314 0.029134 -0.073702 0.014483 -0.000884 3 C -0.592006 0.020098 -0.013808 0.211808 -0.019068 0.002547 4 C -0.186728 -0.006227 0.029336 -0.853143 -0.004754 -0.006707 5 C -0.339325 0.033081 -0.091477 -0.564164 0.127382 -0.011601 6 C 0.877411 -0.008055 0.399360 0.925763 -0.127515 0.001195 7 C 5.769922 0.378712 -0.013339 0.200929 -0.011113 -0.001385 8 H 0.378712 0.584592 -0.006139 -0.002221 0.001620 -0.000001 9 H -0.013339 -0.006139 0.586973 -0.002058 -0.016233 0.000106 10 C 0.200929 -0.002221 -0.002058 6.300604 -0.304065 -0.041724 11 C -0.011113 0.001620 -0.016233 -0.304065 5.562034 0.438416 12 H -0.001385 -0.000001 0.000106 -0.041724 0.438416 0.509707 13 H 0.001631 -0.000013 -0.000782 -0.050844 0.398626 -0.021588 14 H 0.010974 0.000009 -0.001004 -0.047749 0.394044 -0.021660 15 O -0.017362 0.000023 0.000320 0.093932 0.002865 0.003654 16 H -0.000495 0.000094 -0.000416 -0.007756 0.004057 -0.000017 17 H 0.017005 -0.000421 0.000125 -0.002009 0.000182 -0.000001 18 C 0.248559 -0.000759 -0.000162 -0.002169 0.000137 -0.000001 19 C -0.056105 -0.000924 0.000044 0.003281 -0.000146 0.000000 20 H 0.004886 -0.000385 -0.000011 -0.000452 -0.000036 -0.000000 21 H 0.001258 0.000030 0.000001 0.000094 -0.000001 0.000000 22 H -0.006344 0.000018 0.000000 0.000031 -0.000002 -0.000000 23 C -0.013239 0.000376 -0.000002 -0.002283 0.000126 -0.000000 24 H -0.005985 0.000001 0.000000 0.000007 -0.000001 -0.000000 25 H 0.000470 0.000006 0.000000 0.000016 -0.000000 0.000000 26 H 0.004425 0.000022 -0.000000 -0.000014 -0.000000 0.000000 27 H 0.002542 0.000086 -0.000001 0.000202 -0.000023 -0.000000 28 H -0.020461 0.005555 -0.000055 -0.000146 0.000008 -0.000000 29 H 0.033256 0.000035 0.000027 -0.000717 0.000018 0.000000 13 14 15 16 17 18 1 C -0.000403 0.000649 0.005272 0.003593 -0.026327 -0.801211 2 C 0.000604 0.004053 0.042638 0.031713 -0.022349 0.438258 3 C -0.004407 -0.000131 0.012799 -0.069525 0.402055 -0.198019 4 C 0.015807 0.001874 0.193830 0.456409 -0.046588 0.042734 5 C 0.018315 -0.005234 -0.011109 -0.079621 0.016138 0.025440 6 C -0.013396 0.007490 -0.156552 0.000651 0.002396 0.060992 7 C 0.001631 0.010974 -0.017362 -0.000495 0.017005 0.248559 8 H -0.000013 0.000009 0.000023 0.000094 -0.000421 -0.000759 9 H -0.000782 -0.001004 0.000320 -0.000416 0.000125 -0.000162 10 C -0.050844 -0.047749 0.093932 -0.007756 -0.002009 -0.002169 11 C 0.398626 0.394044 0.002865 0.004057 0.000182 0.000137 12 H -0.021588 -0.021660 0.003654 -0.000017 -0.000001 -0.000001 13 H 0.548270 -0.033944 0.002661 -0.000000 -0.000001 0.000030 14 H -0.033944 0.548910 0.002450 0.000004 -0.000001 -0.000034 15 O 0.002661 0.002450 8.285235 0.007274 0.000268 0.000171 16 H -0.000000 0.000004 0.007274 0.533414 -0.005935 0.000117 17 H -0.000001 -0.000001 0.000268 -0.005935 0.582039 -0.006798 18 C 0.000030 -0.000034 0.000171 0.000117 -0.006798 5.444616 19 C -0.000005 0.000002 -0.000050 -0.000015 0.002841 0.217700 20 H -0.000000 0.000001 -0.000003 -0.000003 -0.000054 -0.018001 21 H 0.000000 -0.000000 0.000000 -0.000000 0.000008 -0.037112 22 H -0.000000 0.000000 0.000000 0.000000 0.000002 -0.041168 23 C -0.000002 0.000002 0.000025 -0.000013 -0.002852 -0.045630 24 H 0.000000 0.000000 -0.000000 0.000000 0.000034 -0.053794 25 H 0.000000 0.000000 0.000000 0.000000 0.000024 -0.030958 26 H -0.000000 0.000000 -0.000000 0.000000 0.000002 -0.007228 27 H 0.000000 0.000000 -0.000002 0.000026 0.001518 0.405253 28 H 0.000000 -0.000000 0.000000 0.000025 -0.000124 -0.086567 29 H 0.000000 -0.000000 0.000001 -0.000036 0.003078 -0.038534 19 20 21 22 23 24 1 C -0.188437 -0.041668 -0.007439 0.014943 0.544505 0.002319 2 C 0.178180 0.014411 -0.006135 0.009598 -0.383952 -0.009717 3 C 0.090056 0.018380 -0.008200 0.005929 -0.018594 0.012484 4 C -0.040547 -0.009501 0.003383 0.000111 0.017630 -0.002407 5 C 0.016386 0.001531 0.000030 0.000198 -0.023199 0.000480 6 C -0.016144 0.000313 0.001316 -0.002096 0.001911 -0.000454 7 C -0.056105 0.004886 0.001258 -0.006344 -0.013239 -0.005985 8 H -0.000924 -0.000385 0.000030 0.000018 0.000376 0.000001 9 H 0.000044 -0.000011 0.000001 0.000000 -0.000002 0.000000 10 C 0.003281 -0.000452 0.000094 0.000031 -0.002283 0.000007 11 C -0.000146 -0.000036 -0.000001 -0.000002 0.000126 -0.000001 12 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 13 H -0.000005 -0.000000 0.000000 -0.000000 -0.000002 0.000000 14 H 0.000002 0.000001 -0.000000 0.000000 0.000002 0.000000 15 O -0.000050 -0.000003 0.000000 0.000000 0.000025 -0.000000 16 H -0.000015 -0.000003 -0.000000 0.000000 -0.000013 0.000000 17 H 0.002841 -0.000054 0.000008 0.000002 -0.002852 0.000034 18 C 0.217700 -0.018001 -0.037112 -0.041168 -0.045630 -0.053794 19 C 5.326363 0.409666 0.417522 0.411754 -0.192960 0.013324 20 H 0.409666 0.547951 -0.031508 -0.025902 0.004481 -0.000375 21 H 0.417522 -0.031508 0.566597 -0.032085 0.001936 -0.000294 22 H 0.411754 -0.025902 -0.032085 0.570001 -0.016844 0.000086 23 C -0.192960 0.004481 0.001936 -0.016844 5.500438 0.420495 24 H 0.013324 -0.000375 -0.000294 0.000086 0.420495 0.569979 25 H -0.009091 0.000046 -0.000514 0.003285 0.394556 -0.026578 26 H -0.010583 -0.000152 0.003858 -0.000419 0.414439 -0.032997 27 H -0.041015 -0.004643 0.008470 -0.006472 -0.029158 -0.007096 28 H -0.008265 0.000229 0.002418 -0.000107 0.010153 -0.000679 29 H 0.003722 0.000051 -0.000082 -0.000302 0.008327 0.003643 25 26 27 28 29 1 C 0.001521 -0.006139 -0.010790 0.618868 0.475456 2 C 0.017516 -0.022751 -0.026027 -0.214030 -0.104401 3 C 0.001780 -0.005711 -0.003161 0.031560 -0.065023 4 C 0.000218 0.000186 -0.001597 -0.006370 0.017895 5 C 0.000365 -0.000470 -0.000587 -0.001923 -0.006159 6 C 0.000053 0.000249 0.002433 0.007461 0.003937 7 C 0.000470 0.004425 0.002542 -0.020461 0.033256 8 H 0.000006 0.000022 0.000086 0.005555 0.000035 9 H 0.000000 -0.000000 -0.000001 -0.000055 0.000027 10 C 0.000016 -0.000014 0.000202 -0.000146 -0.000717 11 C -0.000000 -0.000000 -0.000023 0.000008 0.000018 12 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 13 H 0.000000 -0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 15 O 0.000000 -0.000000 -0.000002 0.000000 0.000001 16 H 0.000000 0.000000 0.000026 0.000025 -0.000036 17 H 0.000024 0.000002 0.001518 -0.000124 0.003078 18 C -0.030958 -0.007228 0.405253 -0.086567 -0.038534 19 C -0.009091 -0.010583 -0.041015 -0.008265 0.003722 20 H 0.000046 -0.000152 -0.004643 0.000229 0.000051 21 H -0.000514 0.003858 0.008470 0.002418 -0.000082 22 H 0.003285 -0.000419 -0.006472 -0.000107 -0.000302 23 C 0.394556 0.414439 -0.029158 0.010153 0.008327 24 H -0.026578 -0.032997 -0.007096 -0.000679 0.003643 25 H 0.567192 -0.032106 -0.006710 -0.000228 0.000061 26 H -0.032106 0.563815 0.008628 0.004092 -0.000187 27 H -0.006710 0.008628 0.644399 0.008804 -0.007397 28 H -0.000228 0.004092 0.008804 0.568545 -0.035041 29 H 0.000061 -0.000187 -0.007397 -0.035041 0.588528 Mulliken charges: 1 1 C -0.970059 2 C 1.187051 3 C -0.559721 4 C -0.051985 5 C 0.931393 6 C -0.755663 7 C -0.342962 8 H 0.082187 9 H 0.093950 10 C 0.308047 11 C -0.478819 12 H 0.150021 13 H 0.139441 14 H 0.139294 15 O -0.468343 16 H 0.126456 17 H 0.085742 18 C 0.484138 19 C -0.526555 20 H 0.130746 21 H 0.116448 22 H 0.115783 23 C -0.590672 24 H 0.117524 25 H 0.119077 26 H 0.119040 27 H 0.062320 28 H 0.116277 29 H 0.119845 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.733937 2 C 1.187051 3 C -0.473979 4 C 0.074471 5 C 0.931393 6 C -0.661713 7 C -0.260775 10 C 0.308047 11 C -0.050063 15 O -0.468343 18 C 0.546458 19 C -0.163578 23 C -0.235032 APT charges: 1 1 C 0.058820 2 C 0.150765 3 C -0.125132 4 C 0.034931 5 C -0.362156 6 C 0.053712 7 C -0.145970 8 H 0.027658 9 H 0.040504 10 C 1.079421 11 C -0.121117 12 H 0.015907 13 H 0.014470 14 H 0.013722 15 O -0.792508 16 H 0.075030 17 H 0.028008 18 C 0.134389 19 C 0.033310 20 H -0.013733 21 H -0.018808 22 H -0.026920 23 C 0.062123 24 H -0.022954 25 H -0.039477 26 H -0.021671 27 H -0.052647 28 H -0.033821 29 H -0.045859 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.020860 2 C 0.150765 3 C -0.097123 4 C 0.109962 5 C -0.362156 6 C 0.094216 7 C -0.118312 10 C 1.079421 11 C -0.077018 15 O -0.792508 18 C 0.081742 19 C -0.026150 23 C -0.021978 Electronic spatial extent (au): = 3606.0726 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6420 Y= 2.2676 Z= -0.7664 Tot= 3.5650 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.1078 YY= -78.3753 ZZ= -82.2671 XY= 11.2032 XZ= -2.3714 YZ= 0.0458 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8577 YY= 3.8747 ZZ= -0.0170 XY= 11.2032 XZ= -2.3714 YZ= 0.0458 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.0221 YYY= -1.7502 ZZZ= 5.3797 XYY= -4.4591 XXY= 42.0988 XXZ= -10.5213 XZZ= 1.0561 YZZ= 0.3865 YYZ= -3.4404 XYZ= 5.9684 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4298.5172 YYYY= -528.3899 ZZZZ= -311.5489 XXXY= 169.6477 XXXZ= -57.6692 YYYX= 6.2969 YYYZ= -8.8049 ZZZX= 3.0463 ZZZY= -2.1545 XXYY= -811.6775 XXZZ= -732.8861 YYZZ= -144.8518 XXYZ= 16.5833 YYXZ= 3.6874 ZZXY= 4.0930 N-N= 7.491743737018D+02 E-N=-2.758180779531D+03 KE= 5.399060220824D+02 Exact polarizability: 207.532 1.604 138.531 9.600 -5.183 104.159 Approx polarizability: 267.939 -6.641 236.489 20.754 -17.338 162.817 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 --- -3.6537 -1.0671 -0.0010 -0.0006 0.0018 6.3639 Low frequencies --- 35.5319 50.5738 60.4829 Diagonal vibrational polarizability: 20.6486573 4.8650018 59.8737968 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 -- 35.4695 50.5733 60.4824 Red. masses -- 3.0622 3.5693 4.3121 Frc consts -- 0.0023 0.0054 0.0093 IR Inten -- 1.9755 0.0202 2.4317 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.08 0.01 -0.02 -0.05 -0.04 -0.01 0.03 -0.02 2 6 -0.00 -0.06 -0.01 -0.01 -0.05 -0.11 -0.00 0.02 -0.07 3 6 0.03 -0.06 -0.07 -0.01 -0.04 -0.08 0.01 -0.02 -0.22 4 6 0.03 -0.04 -0.08 -0.01 -0.02 -0.05 0.01 -0.03 -0.19 5 6 -0.00 -0.02 -0.00 -0.03 -0.01 -0.05 -0.01 -0.00 -0.02 6 6 -0.03 -0.01 0.06 -0.03 -0.03 -0.10 -0.02 0.03 0.09 7 6 -0.03 -0.04 0.05 -0.02 -0.05 -0.14 -0.02 0.04 0.08 8 1 -0.05 -0.03 0.09 -0.03 -0.06 -0.16 -0.03 0.07 0.20 9 1 -0.06 0.00 0.11 -0.04 -0.02 -0.11 -0.03 0.05 0.21 10 6 -0.00 0.01 -0.00 -0.05 0.03 0.06 -0.03 -0.01 0.06 11 6 -0.06 0.06 0.19 -0.08 0.06 0.15 0.03 -0.06 -0.15 12 1 -0.06 0.07 0.19 -0.10 0.10 0.23 0.03 -0.08 -0.18 13 1 -0.04 0.18 0.24 -0.01 0.08 0.15 -0.02 -0.17 -0.19 14 1 -0.12 -0.05 0.27 -0.17 0.04 0.12 0.11 0.04 -0.21 15 8 0.04 -0.01 -0.14 -0.04 0.05 0.09 -0.09 0.03 0.28 16 1 0.05 -0.05 -0.13 -0.01 -0.00 -0.02 0.01 -0.05 -0.28 17 1 0.05 -0.08 -0.12 0.00 -0.04 -0.07 0.03 -0.04 -0.36 18 6 0.02 0.07 0.04 0.05 -0.02 0.01 0.06 0.02 0.03 19 6 -0.01 0.21 -0.13 0.24 -0.09 0.07 0.02 0.07 -0.03 20 1 -0.00 0.28 -0.16 0.27 -0.23 0.03 0.03 0.17 -0.10 21 1 -0.04 0.13 -0.26 0.32 -0.02 0.14 -0.09 0.02 -0.05 22 1 0.01 0.31 -0.10 0.27 -0.07 0.09 0.08 0.06 0.01 23 6 0.02 -0.03 0.09 0.00 0.16 0.10 0.05 -0.11 0.12 24 1 0.03 -0.13 0.22 -0.13 0.22 0.05 0.08 -0.16 0.18 25 1 0.03 0.08 0.12 0.05 0.16 0.14 0.11 -0.11 0.16 26 1 -0.01 -0.12 -0.03 0.05 0.24 0.20 -0.05 -0.18 0.09 27 1 0.05 0.15 0.16 -0.01 -0.08 -0.06 0.16 0.07 0.05 28 1 -0.01 -0.14 -0.09 -0.04 -0.05 -0.04 -0.04 0.03 -0.00 29 1 -0.02 -0.16 0.11 -0.07 -0.05 -0.02 -0.04 0.03 -0.01 4 5 6 A A A Frequencies -- 67.5368 142.9798 148.1398 Red. masses -- 3.1833 3.7007 1.0876 Frc consts -- 0.0086 0.0446 0.0141 IR Inten -- 0.4445 0.2979 0.0129 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.11 0.01 0.01 -0.03 -0.13 0.00 -0.00 -0.01 2 6 -0.00 -0.09 0.06 -0.01 0.02 -0.07 -0.00 0.00 -0.01 3 6 0.05 -0.09 -0.02 -0.04 0.04 0.04 -0.00 0.00 -0.00 4 6 0.05 -0.05 -0.03 -0.07 0.06 0.16 -0.01 0.01 0.02 5 6 0.00 -0.01 0.04 -0.07 0.06 0.17 -0.01 0.01 0.03 6 6 -0.05 -0.01 0.15 -0.06 0.06 0.15 -0.01 0.01 0.04 7 6 -0.05 -0.05 0.16 -0.04 0.04 0.02 -0.01 0.01 0.01 8 1 -0.09 -0.05 0.23 -0.03 0.03 -0.01 -0.01 0.01 0.01 9 1 -0.09 0.02 0.21 -0.06 0.07 0.19 -0.01 0.01 0.04 10 6 0.02 0.04 -0.02 -0.05 -0.00 0.01 -0.01 0.00 0.01 11 6 -0.01 0.05 -0.15 0.00 -0.05 -0.07 0.00 -0.01 -0.01 12 1 0.02 0.07 -0.24 0.06 -0.13 -0.37 -0.10 0.09 0.49 13 1 -0.12 0.01 -0.16 -0.24 0.07 -0.01 0.43 -0.38 -0.19 14 1 0.05 0.06 -0.14 0.23 -0.11 0.12 -0.30 0.25 -0.46 15 8 0.06 0.06 0.01 -0.06 -0.05 -0.11 -0.00 -0.01 -0.04 16 1 0.09 -0.05 -0.10 -0.08 0.07 0.20 -0.01 0.01 0.01 17 1 0.09 -0.12 -0.10 -0.04 0.04 0.02 -0.00 0.00 -0.02 18 6 -0.06 0.01 -0.02 0.09 -0.03 -0.08 0.01 -0.00 -0.01 19 6 0.05 -0.01 -0.02 0.20 -0.03 -0.11 0.02 -0.00 -0.01 20 1 0.04 -0.17 0.07 0.23 -0.06 -0.19 0.02 -0.01 -0.02 21 1 0.23 0.03 -0.04 0.19 -0.02 -0.10 0.02 -0.00 -0.01 22 1 -0.05 0.08 -0.07 0.27 0.00 -0.06 0.03 0.00 -0.01 23 6 -0.06 0.21 -0.11 0.06 -0.05 0.07 0.01 -0.00 0.01 24 1 -0.15 0.24 -0.13 0.01 -0.04 0.06 0.00 -0.00 0.01 25 1 -0.13 0.28 -0.14 0.15 -0.08 0.13 0.02 -0.01 0.01 26 1 0.08 0.27 -0.11 -0.02 -0.05 0.13 -0.00 -0.00 0.01 27 1 -0.20 -0.03 -0.01 0.14 -0.03 -0.10 0.01 -0.00 -0.01 28 1 0.04 -0.15 -0.08 -0.03 -0.05 -0.15 -0.00 -0.01 -0.02 29 1 0.02 -0.16 0.07 0.03 -0.06 -0.11 0.00 -0.01 -0.01 7 8 9 A A A Frequencies -- 192.2721 225.5232 245.1542 Red. masses -- 3.2802 1.0500 1.2697 Frc consts -- 0.0714 0.0315 0.0450 IR Inten -- 4.0635 0.1239 0.4103 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.16 0.04 0.00 -0.00 0.00 0.02 0.02 0.03 2 6 -0.01 -0.00 0.03 0.00 -0.01 -0.01 0.01 0.02 0.01 3 6 0.07 0.04 0.01 0.00 -0.00 -0.00 -0.02 0.01 0.01 4 6 0.07 0.11 -0.05 0.00 0.01 0.00 -0.02 -0.01 -0.01 5 6 0.02 0.14 -0.07 -0.00 0.01 0.01 -0.02 -0.02 -0.02 6 6 -0.04 0.12 -0.06 -0.01 0.01 0.00 0.00 -0.00 -0.01 7 6 -0.06 0.04 -0.01 -0.01 -0.00 -0.00 0.00 0.02 0.01 8 1 -0.12 0.01 -0.00 -0.01 -0.01 -0.01 0.01 0.03 0.02 9 1 -0.08 0.14 -0.08 -0.01 0.01 0.00 0.02 -0.01 -0.01 10 6 0.01 0.02 -0.01 -0.00 0.00 0.00 -0.03 -0.01 -0.01 11 6 0.20 -0.11 0.07 0.01 -0.01 0.00 -0.06 0.01 -0.01 12 1 0.15 -0.28 0.12 0.01 -0.02 -0.00 -0.06 0.04 -0.01 13 1 0.31 -0.06 0.09 0.01 -0.01 -0.00 -0.07 0.01 -0.01 14 1 0.28 -0.08 0.09 0.02 -0.00 0.00 -0.09 -0.00 -0.01 15 8 -0.15 -0.06 0.00 -0.01 -0.00 -0.01 -0.02 -0.00 0.00 16 1 0.13 0.14 -0.06 0.01 0.01 0.01 -0.03 -0.01 -0.01 17 1 0.12 0.01 0.03 0.01 -0.01 -0.00 -0.04 0.03 0.01 18 6 -0.04 -0.06 0.04 0.00 -0.00 0.01 0.04 -0.00 0.03 19 6 0.00 -0.02 -0.02 0.01 -0.02 0.03 0.04 0.00 0.02 20 1 -0.03 -0.15 0.12 0.07 0.17 -0.23 -0.03 -0.27 0.35 21 1 0.22 -0.00 -0.14 -0.31 -0.06 0.16 0.47 0.07 -0.12 22 1 -0.15 0.14 -0.11 0.27 -0.20 0.18 -0.29 0.21 -0.18 23 6 -0.05 0.02 0.00 0.01 0.02 -0.03 0.07 -0.04 -0.05 24 1 -0.09 -0.00 0.04 -0.06 -0.23 0.33 0.10 -0.22 0.20 25 1 -0.08 0.10 -0.01 -0.09 0.48 -0.03 -0.03 0.25 -0.08 26 1 0.03 0.02 -0.05 0.18 -0.16 -0.43 0.16 -0.19 -0.35 27 1 -0.11 -0.05 0.09 -0.01 -0.01 -0.00 0.03 0.00 0.04 28 1 -0.09 -0.25 -0.08 0.00 0.00 0.01 -0.00 0.03 0.05 29 1 0.06 -0.27 0.15 -0.01 0.00 -0.00 0.02 0.03 0.01 10 11 12 A A A Frequencies -- 276.9923 282.6165 349.3065 Red. masses -- 2.5339 3.7640 2.6033 Frc consts -- 0.1145 0.1771 0.1872 IR Inten -- 0.1126 0.5155 1.5063 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.04 -0.06 0.02 -0.02 0.04 -0.02 0.17 -0.03 2 6 -0.03 0.01 -0.08 0.04 -0.09 -0.15 -0.03 -0.13 0.03 3 6 -0.00 0.02 -0.08 0.06 -0.08 -0.14 -0.00 -0.12 0.07 4 6 -0.01 0.01 0.02 0.01 0.01 0.06 0.02 -0.02 0.00 5 6 0.04 -0.00 0.09 -0.05 0.07 0.18 -0.01 0.02 -0.05 6 6 0.03 -0.02 0.03 -0.04 0.02 0.03 -0.08 -0.02 -0.00 7 6 0.03 -0.02 -0.07 -0.00 -0.07 -0.17 -0.08 -0.12 0.04 8 1 0.08 0.00 -0.10 -0.02 -0.11 -0.26 -0.15 -0.15 0.06 9 1 0.02 -0.02 0.04 -0.07 0.04 0.06 -0.14 0.02 0.00 10 6 0.08 0.01 0.05 -0.04 0.04 0.08 -0.00 0.07 -0.04 11 6 0.10 -0.00 0.00 0.02 -0.02 -0.03 0.13 0.00 0.03 12 1 0.10 -0.03 -0.04 0.03 -0.07 -0.13 0.09 -0.16 0.07 13 1 0.07 -0.03 -0.01 -0.05 -0.08 -0.05 0.25 0.06 0.05 14 1 0.16 0.03 -0.00 0.14 0.06 -0.04 0.21 0.03 0.05 15 8 0.13 0.02 -0.01 -0.05 -0.01 -0.08 -0.05 0.06 -0.01 16 1 -0.05 -0.01 0.03 0.05 0.04 0.09 0.09 0.02 0.02 17 1 0.01 0.00 -0.11 0.10 -0.11 -0.22 0.05 -0.15 0.13 18 6 -0.09 -0.01 -0.04 0.06 0.07 0.10 0.00 0.07 -0.05 19 6 -0.06 -0.04 -0.01 -0.13 0.05 0.16 0.05 0.03 0.01 20 1 -0.10 -0.23 0.21 -0.19 0.11 0.35 0.06 -0.08 0.03 21 1 0.22 0.02 -0.08 -0.12 0.06 0.17 0.14 0.08 0.05 22 1 -0.27 0.08 -0.14 -0.27 -0.05 0.05 0.03 0.03 -0.01 23 6 -0.15 -0.00 0.12 0.12 0.03 -0.06 0.01 -0.05 -0.02 24 1 -0.30 -0.17 0.40 0.24 0.11 -0.19 0.10 -0.08 0.02 25 1 -0.05 0.31 0.24 0.01 -0.10 -0.16 0.04 -0.08 -0.01 26 1 -0.15 -0.13 -0.08 0.15 0.08 -0.01 -0.09 -0.11 -0.05 27 1 -0.07 -0.02 -0.07 0.05 0.07 0.11 0.06 0.06 -0.10 28 1 -0.06 0.08 0.00 0.01 -0.03 0.02 0.20 0.37 0.21 29 1 -0.09 0.08 -0.11 -0.12 -0.04 0.12 -0.19 0.40 -0.26 13 14 15 A A A Frequencies -- 374.7237 401.0872 416.8368 Red. masses -- 2.7300 2.4697 2.8280 Frc consts -- 0.2259 0.2341 0.2895 IR Inten -- 0.9373 0.9404 0.0083 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.03 0.07 0.00 0.08 0.14 0.00 0.02 0.02 2 6 -0.09 0.05 -0.02 0.03 -0.01 0.07 0.00 -0.00 -0.00 3 6 -0.09 0.05 -0.05 0.07 -0.02 -0.04 0.03 -0.05 -0.20 4 6 -0.09 -0.01 -0.02 0.06 0.01 -0.04 -0.04 0.04 0.20 5 6 -0.01 -0.03 0.04 0.00 0.05 0.10 -0.01 -0.00 0.01 6 6 -0.03 -0.04 -0.00 0.04 0.03 -0.01 0.03 -0.04 -0.19 7 6 -0.04 0.02 -0.03 0.06 -0.02 -0.07 -0.04 0.03 0.19 8 1 0.02 0.04 -0.04 0.05 -0.05 -0.17 -0.08 0.08 0.40 9 1 -0.01 -0.05 -0.01 0.03 0.03 -0.06 0.09 -0.09 -0.45 10 6 0.05 0.01 0.03 -0.03 0.00 0.07 -0.00 0.00 -0.02 11 6 0.11 -0.01 0.02 -0.07 0.01 -0.02 0.01 0.00 0.01 12 1 0.09 -0.11 0.02 -0.03 0.09 -0.11 0.00 -0.01 0.02 13 1 0.15 -0.01 0.02 -0.19 -0.08 -0.06 0.04 0.03 0.02 14 1 0.19 0.02 0.02 -0.05 0.04 -0.06 -0.00 -0.01 0.02 15 8 0.13 0.05 0.01 -0.06 -0.05 -0.03 -0.00 0.01 -0.01 16 1 -0.15 -0.05 -0.04 0.12 0.02 -0.12 -0.08 0.08 0.44 17 1 -0.11 0.05 -0.07 0.10 -0.05 -0.10 0.08 -0.09 -0.43 18 6 -0.06 0.01 0.10 -0.08 -0.10 0.06 0.01 -0.03 0.01 19 6 0.13 0.05 0.03 0.07 -0.00 -0.10 -0.00 -0.00 -0.03 20 1 0.21 -0.04 -0.19 0.13 -0.02 -0.30 -0.00 0.03 -0.04 21 1 0.14 0.06 0.04 0.08 -0.08 -0.26 -0.01 -0.03 -0.08 22 1 0.30 0.16 0.16 0.19 0.24 0.02 0.00 0.04 -0.02 23 6 0.01 -0.08 -0.13 -0.09 -0.02 -0.02 0.01 0.01 0.00 24 1 0.28 -0.03 -0.25 -0.09 0.02 -0.08 -0.02 0.03 -0.01 25 1 -0.18 -0.25 -0.30 -0.14 -0.04 -0.07 -0.01 0.02 -0.01 26 1 0.02 -0.08 -0.15 -0.01 0.02 0.00 0.05 0.03 0.01 27 1 -0.09 0.02 0.12 -0.13 -0.10 0.08 0.00 -0.03 0.01 28 1 -0.20 -0.09 0.02 0.06 0.26 0.41 -0.00 0.05 0.09 29 1 -0.09 -0.10 0.15 -0.03 0.31 -0.13 -0.01 0.06 -0.04 16 17 18 A A A Frequencies -- 423.8076 471.7134 517.0390 Red. masses -- 2.2659 3.3412 3.4024 Frc consts -- 0.2398 0.4380 0.5359 IR Inten -- 0.4826 2.2595 5.2251 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.04 -0.09 0.03 -0.01 0.02 0.01 -0.04 2 6 0.02 -0.02 0.02 -0.06 -0.08 -0.12 -0.08 0.01 0.22 3 6 0.07 -0.01 -0.02 0.02 0.02 0.02 -0.04 -0.01 0.02 4 6 0.06 0.04 0.02 0.03 0.16 0.03 -0.01 0.04 -0.13 5 6 0.04 0.04 0.01 0.07 0.09 -0.09 -0.05 0.07 0.10 6 6 0.03 0.03 -0.03 -0.08 0.09 0.03 -0.07 0.02 -0.16 7 6 0.02 -0.01 0.02 -0.10 -0.04 0.01 -0.11 -0.01 0.03 8 1 -0.00 -0.02 0.02 -0.17 -0.04 0.12 -0.13 -0.08 -0.18 9 1 0.01 0.04 -0.08 -0.24 0.20 0.12 -0.08 0.00 -0.46 10 6 0.01 -0.03 0.01 0.13 -0.14 -0.03 0.01 -0.03 0.17 11 6 -0.08 0.00 -0.01 -0.09 -0.05 -0.00 -0.02 -0.06 0.01 12 1 -0.04 0.14 -0.04 -0.02 0.28 0.02 0.03 -0.03 -0.16 13 1 -0.17 -0.03 -0.02 -0.23 -0.04 0.01 -0.20 -0.26 -0.07 14 1 -0.16 -0.03 -0.03 -0.36 -0.18 -0.01 0.10 0.08 -0.08 15 8 -0.03 -0.06 0.00 0.13 -0.12 0.08 0.13 -0.03 -0.02 16 1 0.09 0.06 0.04 0.04 0.20 0.16 0.07 0.00 -0.39 17 1 0.12 -0.04 -0.06 0.12 -0.02 0.19 0.04 -0.07 -0.19 18 6 -0.10 0.16 -0.06 0.02 -0.04 0.05 0.07 0.03 -0.08 19 6 0.07 0.04 0.10 -0.01 0.01 -0.01 -0.01 -0.02 -0.02 20 1 0.12 -0.20 0.02 -0.02 0.07 0.01 -0.05 0.02 0.09 21 1 0.16 0.21 0.36 -0.02 -0.04 -0.09 -0.04 0.00 0.05 22 1 0.16 -0.08 0.15 -0.03 0.07 -0.01 -0.08 -0.15 -0.08 23 6 -0.11 -0.09 -0.03 0.05 0.02 -0.01 0.08 0.02 0.02 24 1 0.11 -0.18 0.04 0.06 0.05 -0.07 0.02 0.00 0.06 25 1 -0.04 -0.22 -0.00 -0.04 0.02 -0.08 0.16 0.05 0.08 26 1 -0.37 -0.24 -0.09 0.15 0.06 -0.01 0.04 0.01 0.03 27 1 -0.10 0.16 -0.07 0.04 -0.04 0.04 0.12 0.03 -0.11 28 1 0.07 -0.12 -0.26 -0.06 0.15 0.18 0.09 -0.02 -0.12 29 1 0.02 -0.15 0.12 -0.24 0.17 -0.13 0.12 -0.04 -0.00 19 20 21 A A A Frequencies -- 590.9457 607.6917 653.0637 Red. masses -- 3.8919 2.3797 6.8719 Frc consts -- 0.8008 0.5178 1.7268 IR Inten -- 16.7149 19.7097 0.6068 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.00 -0.06 0.02 -0.01 0.01 -0.01 0.04 -0.00 2 6 -0.10 0.01 -0.04 0.06 -0.02 -0.11 -0.00 0.12 -0.02 3 6 -0.02 0.06 0.04 0.02 -0.01 0.03 0.29 0.20 0.01 4 6 0.02 0.00 -0.05 0.02 -0.02 -0.02 0.27 -0.21 0.09 5 6 0.12 -0.04 -0.01 -0.01 -0.02 -0.15 -0.00 -0.12 0.03 6 6 0.05 -0.13 -0.03 0.02 0.03 -0.04 -0.28 -0.21 -0.01 7 6 0.01 -0.06 0.08 0.01 0.04 0.04 -0.27 0.20 -0.09 8 1 0.11 0.02 0.17 -0.08 0.08 0.32 -0.15 0.27 -0.08 9 1 -0.01 -0.10 -0.04 -0.00 0.06 0.21 -0.17 -0.28 0.02 10 6 0.11 0.06 0.17 -0.10 0.04 0.21 0.01 0.00 -0.00 11 6 0.09 0.23 -0.01 -0.05 -0.08 0.04 -0.01 -0.03 0.01 12 1 0.21 0.49 -0.23 -0.03 -0.25 -0.21 -0.00 -0.01 0.01 13 1 -0.23 -0.06 -0.12 -0.20 -0.41 -0.11 -0.03 -0.03 0.01 14 1 0.11 0.36 -0.15 0.32 0.24 -0.13 -0.03 -0.04 0.00 15 8 -0.17 -0.14 -0.05 0.06 0.04 -0.07 -0.01 -0.01 0.00 16 1 -0.11 -0.05 -0.03 0.00 0.06 0.26 0.17 -0.27 0.08 17 1 0.01 0.05 0.14 -0.06 0.06 0.33 0.19 0.26 -0.02 18 6 0.02 -0.01 0.02 -0.02 -0.00 0.02 0.00 0.01 -0.01 19 6 -0.00 0.00 0.00 -0.00 0.01 0.01 0.00 0.00 -0.00 20 1 -0.02 0.04 0.04 0.01 -0.01 -0.01 0.00 0.00 0.01 21 1 -0.02 -0.02 -0.02 0.01 0.01 0.00 0.00 0.01 0.01 22 1 -0.03 -0.00 -0.02 0.02 0.04 0.02 0.00 -0.01 -0.01 23 6 0.05 0.01 -0.00 -0.03 -0.01 -0.00 0.00 0.00 -0.00 24 1 0.07 0.03 -0.04 -0.02 -0.01 -0.01 0.01 -0.00 0.01 25 1 -0.02 0.02 -0.05 -0.04 -0.01 -0.01 0.02 -0.00 0.01 26 1 0.13 0.03 -0.02 -0.04 -0.01 -0.00 -0.02 -0.00 -0.00 27 1 0.07 -0.01 -0.01 -0.04 -0.00 0.03 0.01 0.01 -0.03 28 1 -0.17 -0.02 -0.06 0.02 0.01 0.04 0.01 0.10 0.09 29 1 -0.14 -0.03 -0.02 -0.03 0.03 -0.02 -0.04 0.12 -0.09 22 23 24 A A A Frequencies -- 699.8011 752.5596 804.6337 Red. masses -- 3.5969 3.7907 2.1540 Frc consts -- 1.0378 1.2649 0.8217 IR Inten -- 8.3496 0.4100 14.7156 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.00 0.13 -0.08 0.04 0.06 -0.01 0.03 0.16 2 6 0.09 0.01 0.05 -0.12 0.04 0.22 -0.01 -0.01 -0.06 3 6 -0.08 -0.09 -0.08 0.05 0.04 -0.14 0.00 0.04 -0.01 4 6 -0.11 -0.05 0.04 0.01 0.09 0.11 0.00 0.03 -0.06 5 6 -0.06 -0.02 -0.11 0.10 -0.04 -0.20 0.00 0.02 0.12 6 6 -0.12 0.07 0.02 -0.01 -0.05 0.14 0.01 -0.06 -0.07 7 6 -0.08 0.08 -0.11 0.05 -0.12 -0.10 0.00 -0.05 -0.01 8 1 -0.23 0.02 -0.03 0.17 -0.11 -0.27 -0.07 0.08 0.52 9 1 -0.13 0.10 0.27 -0.12 0.03 0.36 -0.09 0.02 0.22 10 6 0.10 -0.05 0.05 -0.03 0.04 0.03 0.00 0.01 -0.02 11 6 0.11 0.15 -0.00 -0.05 -0.06 0.02 -0.01 -0.02 -0.02 12 1 0.19 0.39 -0.08 -0.05 -0.16 -0.06 -0.03 -0.02 0.07 13 1 -0.07 0.04 -0.04 -0.09 -0.18 -0.03 0.06 0.09 0.03 14 1 0.02 0.16 -0.06 0.09 0.07 -0.04 -0.08 -0.11 0.04 15 8 0.02 -0.11 0.02 -0.01 0.04 -0.02 -0.01 0.01 0.00 16 1 -0.14 0.00 0.27 -0.10 0.11 0.34 -0.06 0.03 0.06 17 1 -0.23 0.01 -0.03 0.18 -0.04 -0.28 -0.05 0.09 0.38 18 6 0.00 0.03 -0.04 -0.00 0.05 -0.05 -0.02 0.09 -0.05 19 6 -0.00 -0.02 -0.02 -0.01 -0.06 -0.06 -0.03 -0.09 -0.10 20 1 0.01 -0.06 -0.04 -0.01 -0.09 -0.05 -0.00 -0.22 -0.13 21 1 0.01 0.02 0.03 0.00 -0.02 0.01 0.02 -0.01 0.03 22 1 0.02 -0.05 -0.01 -0.01 -0.13 -0.08 0.01 -0.19 -0.09 23 6 -0.04 -0.00 -0.01 0.08 0.02 0.01 0.08 0.04 0.00 24 1 -0.09 -0.04 0.06 0.10 -0.00 0.04 0.13 -0.04 0.11 25 1 0.11 -0.01 0.10 0.14 0.01 0.05 0.25 -0.03 0.12 26 1 -0.18 -0.04 0.03 0.02 -0.01 0.01 -0.15 -0.05 0.01 27 1 -0.10 0.02 0.01 0.04 0.04 -0.09 -0.11 0.08 -0.01 28 1 0.25 -0.02 0.07 -0.08 -0.06 -0.10 -0.03 -0.06 0.02 29 1 0.27 -0.00 0.11 0.04 -0.10 0.18 -0.03 -0.06 0.28 25 26 27 A A A Frequencies -- 836.5258 851.2120 871.2610 Red. masses -- 3.8397 1.3611 1.6082 Frc consts -- 1.5831 0.5811 0.7193 IR Inten -- 1.1782 3.3622 18.5683 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.05 -0.00 -0.02 0.02 -0.05 -0.04 0.02 -0.06 2 6 -0.02 -0.00 -0.01 -0.01 0.01 0.06 -0.03 0.03 0.11 3 6 -0.02 0.18 -0.05 -0.00 -0.02 0.05 0.03 -0.05 -0.11 4 6 -0.07 0.18 -0.06 0.00 -0.01 0.05 0.03 -0.04 -0.07 5 6 0.08 0.00 0.04 -0.01 0.01 0.01 -0.02 0.02 0.06 6 6 -0.07 -0.19 -0.00 0.02 0.00 -0.09 0.01 0.02 -0.02 7 6 -0.02 -0.16 0.01 0.02 -0.01 -0.09 0.01 0.01 -0.02 8 1 0.05 -0.08 0.18 -0.12 0.12 0.54 -0.02 0.02 0.06 9 1 -0.24 -0.08 0.09 -0.10 0.13 0.59 -0.00 0.04 0.11 10 6 0.01 0.03 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 11 6 -0.03 -0.05 -0.00 0.00 0.00 -0.01 0.01 -0.00 -0.02 12 1 -0.04 -0.09 0.03 -0.00 0.02 0.03 -0.01 0.02 0.05 13 1 -0.01 -0.02 0.01 0.02 0.04 0.01 0.05 0.09 0.02 14 1 -0.04 -0.07 0.01 -0.02 -0.03 0.01 -0.06 -0.08 0.03 15 8 -0.02 0.03 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 16 1 -0.30 0.08 -0.03 0.09 -0.05 -0.24 -0.05 0.10 0.56 17 1 0.03 0.16 0.08 0.07 -0.09 -0.34 -0.12 0.09 0.65 18 6 0.06 -0.08 -0.01 0.01 -0.03 0.01 0.02 -0.04 -0.00 19 6 0.04 0.10 0.09 0.01 0.02 0.03 0.02 0.04 0.04 20 1 -0.00 0.23 0.17 0.00 0.07 0.03 0.00 0.11 0.06 21 1 -0.03 0.05 0.04 -0.01 -0.01 -0.02 -0.01 -0.01 -0.03 22 1 -0.02 0.09 0.05 -0.00 0.07 0.03 -0.02 0.08 0.02 23 6 -0.12 -0.04 -0.04 -0.02 -0.02 0.00 -0.02 -0.02 0.00 24 1 -0.30 -0.02 -0.03 -0.05 0.02 -0.05 -0.08 0.04 -0.07 25 1 -0.03 0.02 0.03 -0.09 0.02 -0.05 -0.12 0.04 -0.06 26 1 -0.11 0.01 0.03 0.09 0.03 -0.00 0.14 0.05 0.00 27 1 -0.03 -0.07 0.05 0.09 -0.03 -0.04 0.13 -0.04 -0.07 28 1 0.31 0.06 0.16 -0.03 -0.02 -0.10 -0.05 -0.03 -0.14 29 1 0.30 0.09 -0.20 0.05 -0.03 -0.02 0.09 -0.04 -0.03 28 29 30 A A A Frequencies -- 894.2272 933.2694 950.0246 Red. masses -- 1.5424 1.2597 1.9205 Frc consts -- 0.7267 0.6464 1.0212 IR Inten -- 2.6919 2.3326 0.9979 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.16 -0.00 -0.03 -0.01 0.03 0.08 -0.04 -0.13 2 6 0.02 0.00 -0.05 -0.01 0.00 0.00 0.01 -0.00 0.04 3 6 -0.00 -0.02 0.02 0.00 -0.01 0.00 0.01 0.03 -0.01 4 6 0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 0.03 -0.02 5 6 0.01 0.01 -0.01 -0.00 -0.00 -0.00 -0.01 -0.01 0.01 6 6 -0.04 -0.03 0.02 0.01 0.01 -0.00 -0.01 -0.02 -0.03 7 6 -0.02 -0.04 0.02 0.00 0.01 -0.00 -0.00 -0.00 0.01 8 1 -0.01 -0.06 -0.05 0.00 0.01 -0.00 0.01 -0.03 -0.09 9 1 -0.07 -0.03 -0.14 0.02 0.01 0.01 -0.05 0.02 0.20 10 6 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.02 -0.02 0.01 11 6 -0.00 -0.02 0.01 -0.00 0.00 -0.00 -0.00 0.03 -0.01 12 1 0.01 0.02 -0.01 -0.00 -0.01 0.00 -0.03 -0.06 0.03 13 1 -0.05 -0.04 -0.00 0.01 0.01 -0.00 0.09 0.08 0.00 14 1 -0.03 -0.01 -0.01 0.01 0.01 0.00 0.05 0.02 0.02 15 8 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 16 1 0.03 0.01 -0.05 0.02 -0.01 0.00 -0.07 0.04 0.09 17 1 0.02 -0.03 -0.02 0.01 -0.01 0.00 0.01 0.04 0.01 18 6 0.00 0.01 0.05 0.07 0.01 -0.01 -0.12 0.03 0.09 19 6 -0.02 -0.06 0.02 0.08 -0.03 0.03 -0.05 -0.07 0.00 20 1 0.03 0.02 -0.16 -0.05 0.47 0.24 0.01 -0.10 -0.18 21 1 0.03 -0.21 -0.29 -0.19 -0.28 -0.27 0.02 -0.14 -0.17 22 1 0.03 0.29 0.10 -0.17 0.01 -0.14 0.03 0.19 0.09 23 6 -0.04 -0.01 0.01 -0.06 0.06 -0.03 0.07 0.08 0.09 24 1 -0.04 0.02 -0.04 0.24 -0.10 0.12 0.61 -0.01 0.10 25 1 -0.14 0.03 -0.06 0.05 -0.16 0.02 -0.17 -0.17 -0.11 26 1 0.09 0.03 -0.01 -0.42 -0.16 -0.13 -0.03 -0.11 -0.13 27 1 0.18 -0.09 -0.21 -0.18 -0.20 -0.20 -0.25 -0.05 0.03 28 1 -0.03 -0.15 -0.49 -0.06 -0.01 0.03 0.24 0.07 -0.03 29 1 0.15 -0.23 0.45 -0.07 -0.01 0.05 0.07 0.07 -0.26 31 32 33 A A A Frequencies -- 958.0785 967.2542 973.9289 Red. masses -- 2.1619 1.4948 1.3845 Frc consts -- 1.1692 0.8240 0.7738 IR Inten -- 44.3269 0.0154 0.0061 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.02 -0.02 -0.01 -0.00 0.00 -0.01 -0.03 2 6 -0.01 -0.02 -0.01 -0.01 0.00 0.00 -0.00 0.01 0.03 3 6 0.06 0.05 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.01 4 6 0.01 0.06 -0.01 0.01 -0.01 0.00 -0.00 0.00 0.01 5 6 -0.05 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.01 6 6 -0.01 0.01 0.01 0.01 0.01 -0.00 -0.02 0.02 0.11 7 6 0.00 -0.04 0.00 0.00 0.01 0.00 0.02 -0.02 -0.12 8 1 -0.02 -0.04 0.04 0.01 0.01 -0.02 -0.13 0.14 0.66 9 1 0.04 -0.02 -0.05 0.01 0.01 0.03 0.12 -0.13 -0.63 10 6 -0.13 -0.13 0.00 0.00 0.00 0.00 0.01 -0.00 -0.02 11 6 -0.04 0.18 -0.04 0.00 -0.00 0.00 -0.00 0.00 0.02 12 1 -0.19 -0.42 0.04 0.00 0.01 0.00 0.01 -0.00 -0.05 13 1 0.46 0.28 -0.02 -0.01 -0.00 0.00 -0.04 -0.08 -0.01 14 1 0.45 0.32 0.08 -0.01 -0.01 -0.00 0.03 0.06 -0.03 15 8 0.06 -0.09 0.03 -0.00 0.00 -0.00 -0.00 0.00 0.00 16 1 0.04 0.07 -0.03 0.01 -0.01 0.01 0.01 -0.02 -0.08 17 1 0.15 0.00 0.03 0.00 -0.01 -0.00 -0.02 0.02 0.07 18 6 0.02 -0.00 -0.01 -0.06 -0.06 -0.06 -0.02 -0.00 0.00 19 6 0.00 0.01 0.01 -0.05 0.04 0.11 -0.00 -0.00 0.01 20 1 0.00 0.01 -0.00 0.05 -0.01 -0.19 0.00 0.00 -0.01 21 1 0.01 0.00 -0.00 0.10 -0.04 -0.14 -0.00 -0.01 -0.02 22 1 0.01 0.02 0.01 0.11 0.47 0.27 0.00 0.04 0.02 23 6 -0.01 -0.02 -0.02 0.11 0.01 -0.07 0.02 0.01 0.02 24 1 -0.14 0.01 -0.02 -0.19 -0.08 0.12 0.11 0.00 0.01 25 1 0.03 0.05 0.02 0.54 0.06 0.26 -0.03 -0.03 -0.02 26 1 0.03 0.03 0.03 -0.18 0.00 0.11 0.01 -0.02 -0.02 27 1 0.08 -0.00 -0.05 -0.23 -0.19 -0.17 -0.05 -0.02 -0.01 28 1 -0.00 -0.02 -0.05 -0.05 -0.01 0.00 0.04 0.01 -0.01 29 1 -0.03 -0.03 0.10 -0.02 -0.00 -0.02 0.05 0.02 -0.08 34 35 36 A A A Frequencies -- 1000.6384 1037.0908 1048.1164 Red. masses -- 1.3601 2.8859 1.9004 Frc consts -- 0.8024 1.8288 1.2300 IR Inten -- 0.5830 5.6786 0.6988 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 2 6 0.00 -0.00 -0.01 -0.02 -0.01 -0.01 0.00 -0.00 -0.00 3 6 -0.02 0.02 0.11 0.04 0.21 -0.03 0.00 -0.00 -0.01 4 6 0.02 -0.02 -0.13 0.02 -0.19 0.04 -0.01 0.01 0.04 5 6 -0.00 0.00 0.01 -0.04 -0.00 -0.01 0.01 -0.01 -0.07 6 6 -0.00 0.00 0.02 0.04 0.19 -0.03 -0.01 0.00 0.03 7 6 0.00 -0.00 -0.02 0.02 -0.20 0.05 0.00 0.00 -0.00 8 1 -0.01 0.02 0.09 -0.26 -0.36 0.02 -0.00 0.01 0.02 9 1 0.02 -0.02 -0.10 -0.23 0.35 -0.12 0.03 -0.03 -0.13 10 6 -0.00 0.00 0.02 -0.02 -0.01 0.00 -0.04 0.04 0.20 11 6 0.00 -0.01 -0.03 0.03 -0.01 0.00 0.03 -0.03 -0.15 12 1 -0.01 0.01 0.05 0.05 0.10 -0.01 -0.06 0.06 0.32 13 1 0.05 0.10 0.02 -0.05 -0.01 0.01 0.26 0.54 0.09 14 1 -0.06 -0.09 0.03 -0.05 -0.02 -0.01 -0.31 -0.48 0.19 15 8 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.01 -0.01 -0.04 16 1 -0.14 0.14 0.72 -0.29 -0.37 0.02 0.04 -0.04 -0.21 17 1 0.11 -0.11 -0.58 -0.22 0.37 -0.13 -0.01 0.01 0.08 18 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 6 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 20 1 -0.00 -0.01 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 21 1 -0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.00 -0.00 22 1 0.00 -0.01 -0.00 0.00 0.02 0.01 0.00 0.00 0.00 23 6 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 24 1 -0.02 -0.00 0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.00 25 1 0.01 0.00 0.01 -0.01 0.00 -0.01 -0.00 0.00 0.00 26 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 27 1 0.01 0.00 0.00 0.02 0.00 -0.01 -0.00 0.00 0.00 28 1 -0.01 0.00 0.01 0.07 0.00 -0.02 0.00 -0.00 -0.00 29 1 -0.02 -0.00 0.02 0.00 -0.00 0.01 -0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1089.9397 1098.9872 1131.6164 Red. masses -- 2.5190 1.5106 2.1672 Frc consts -- 1.7632 1.0749 1.6351 IR Inten -- 1.9600 6.1108 2.0172 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.00 0.01 0.08 -0.02 0.03 -0.01 -0.11 2 6 -0.02 0.01 -0.01 0.01 0.07 -0.03 -0.04 0.03 0.05 3 6 -0.07 -0.07 -0.00 -0.02 -0.04 0.01 -0.02 -0.01 -0.02 4 6 0.01 -0.07 0.02 0.04 -0.02 0.01 0.03 -0.02 0.01 5 6 0.24 0.02 0.04 -0.02 0.04 -0.01 -0.01 0.02 -0.00 6 6 0.02 0.05 -0.01 -0.04 -0.02 -0.00 -0.02 -0.00 -0.00 7 6 -0.08 0.05 -0.03 0.03 -0.07 0.02 0.02 -0.02 -0.01 8 1 -0.20 -0.01 -0.04 0.11 -0.03 0.00 0.14 0.07 0.08 9 1 -0.18 0.18 -0.07 -0.22 0.08 -0.06 -0.11 0.05 -0.03 10 6 0.12 0.08 0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 11 6 -0.15 0.01 -0.03 0.00 0.01 -0.00 0.00 0.00 -0.00 12 1 -0.30 -0.59 0.06 -0.00 -0.01 0.00 -0.00 -0.01 0.00 13 1 0.25 0.02 -0.03 0.02 0.02 0.00 0.01 0.01 0.00 14 1 0.23 0.06 0.11 0.02 0.02 -0.00 0.01 0.01 -0.00 15 8 -0.04 -0.03 -0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 16 1 -0.27 -0.24 -0.01 0.27 0.11 0.03 0.19 0.07 0.03 17 1 -0.16 -0.02 -0.02 -0.11 0.01 -0.03 -0.12 0.05 0.02 18 6 -0.00 -0.01 0.01 -0.05 -0.10 0.02 0.15 0.06 0.17 19 6 -0.00 0.00 -0.01 0.02 0.06 -0.03 -0.06 -0.08 -0.03 20 1 -0.00 -0.02 0.00 -0.02 -0.01 0.14 0.02 -0.23 -0.20 21 1 0.00 0.02 0.02 -0.04 0.17 0.22 0.09 -0.07 -0.09 22 1 0.00 -0.02 -0.00 -0.01 -0.22 -0.09 0.09 0.05 0.09 23 6 -0.00 0.01 -0.00 0.03 0.04 0.00 -0.06 0.03 -0.11 24 1 0.01 -0.01 0.01 0.13 -0.04 0.08 -0.24 -0.10 0.10 25 1 0.01 -0.01 0.01 0.09 -0.07 0.03 0.25 -0.01 0.12 26 1 -0.03 -0.01 -0.00 -0.11 -0.05 -0.03 -0.43 -0.03 0.04 27 1 -0.04 0.00 0.06 -0.27 -0.07 0.20 0.11 0.22 0.44 28 1 -0.03 -0.01 -0.00 -0.46 -0.07 -0.03 -0.11 0.05 0.07 29 1 0.09 -0.00 -0.01 0.49 -0.05 -0.04 -0.20 0.00 -0.03 40 41 42 A A A Frequencies -- 1146.5154 1188.5716 1206.3274 Red. masses -- 1.3773 1.7727 1.1599 Frc consts -- 1.0667 1.4755 0.9945 IR Inten -- 9.8448 15.2355 37.6173 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.04 -0.02 -0.02 0.05 0.01 -0.00 0.00 2 6 -0.01 -0.01 0.00 0.02 0.01 -0.00 -0.02 -0.00 -0.00 3 6 0.08 -0.00 0.01 0.00 -0.00 0.00 0.03 -0.03 0.01 4 6 -0.06 0.02 -0.02 -0.01 0.00 -0.00 -0.02 -0.02 0.00 5 6 -0.00 -0.03 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 6 6 0.07 0.02 0.01 0.00 -0.00 0.00 -0.05 0.03 -0.01 7 6 -0.07 0.01 -0.02 -0.00 -0.01 0.00 0.05 0.03 0.00 8 1 -0.38 -0.15 -0.04 -0.04 -0.04 -0.01 0.50 0.27 0.04 9 1 0.33 -0.13 0.09 -0.00 -0.00 -0.00 -0.43 0.24 -0.13 10 6 -0.02 -0.01 -0.00 0.00 0.00 0.00 -0.04 -0.02 -0.00 11 6 0.02 -0.01 0.00 -0.00 0.00 -0.00 0.02 0.00 0.00 12 1 0.04 0.10 -0.01 -0.01 -0.01 0.00 0.03 0.05 -0.00 13 1 -0.04 -0.01 0.00 0.00 -0.00 -0.00 -0.02 0.02 0.01 14 1 -0.04 -0.02 -0.01 0.00 0.00 0.00 -0.02 0.01 -0.02 15 8 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.01 0.00 0.00 16 1 -0.42 -0.18 -0.04 -0.00 0.00 -0.00 -0.39 -0.23 -0.03 17 1 0.46 -0.22 0.14 0.01 -0.01 0.01 0.35 -0.22 0.11 18 6 0.01 -0.04 0.06 0.15 -0.07 -0.09 0.00 -0.00 -0.00 19 6 -0.00 0.01 -0.03 -0.11 0.04 0.02 -0.00 0.00 -0.00 20 1 -0.01 -0.06 0.03 0.02 -0.28 -0.24 -0.00 -0.01 0.00 21 1 0.00 0.07 0.09 0.23 0.20 0.10 0.00 0.01 0.01 22 1 0.02 -0.09 -0.02 0.19 0.17 0.23 0.00 -0.00 0.00 23 6 -0.00 0.02 -0.03 -0.07 0.09 0.05 -0.00 0.00 0.00 24 1 -0.01 -0.04 0.06 0.35 0.01 0.05 0.01 0.00 0.00 25 1 0.10 -0.03 0.04 -0.23 -0.19 -0.11 -0.01 -0.01 -0.00 26 1 -0.15 -0.02 0.00 -0.19 -0.14 -0.22 -0.00 -0.00 -0.01 27 1 -0.08 -0.00 0.17 0.31 -0.10 -0.23 0.01 -0.01 -0.02 28 1 -0.19 -0.02 -0.06 -0.23 -0.02 0.16 0.04 0.01 0.01 29 1 0.15 -0.03 0.02 0.05 -0.01 -0.00 -0.00 -0.01 0.01 43 44 45 A A A Frequencies -- 1224.3089 1245.2904 1277.7495 Red. masses -- 2.9613 1.5511 3.4024 Frc consts -- 2.6152 1.4172 3.2729 IR Inten -- 6.1562 0.9561 202.1746 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.00 -0.06 0.01 -0.05 0.02 0.00 -0.00 0.00 2 6 0.33 0.00 0.09 -0.02 0.07 -0.04 -0.03 0.01 -0.01 3 6 0.06 -0.00 0.01 0.02 -0.03 0.01 0.07 0.04 0.00 4 6 -0.08 0.07 -0.03 -0.02 -0.02 0.00 -0.06 -0.05 -0.00 5 6 -0.01 0.00 -0.00 -0.00 0.03 -0.01 -0.26 0.05 -0.06 6 6 -0.11 -0.07 -0.01 0.03 -0.01 0.01 -0.04 0.01 -0.01 7 6 0.07 -0.01 0.01 -0.03 -0.04 0.00 0.06 -0.06 0.02 8 1 -0.25 -0.19 0.00 -0.07 -0.06 -0.01 0.36 0.10 0.05 9 1 -0.31 0.04 -0.06 -0.03 0.02 -0.01 0.28 -0.18 0.09 10 6 0.04 0.02 0.00 -0.01 -0.01 -0.00 0.29 0.13 0.03 11 6 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.10 0.01 -0.02 12 1 -0.04 -0.09 0.01 0.01 0.01 -0.00 -0.22 -0.46 0.05 13 1 0.02 -0.01 -0.01 0.00 0.01 0.00 0.11 -0.17 -0.09 14 1 0.01 -0.01 0.02 0.00 0.00 -0.00 0.05 -0.11 0.18 15 8 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.01 -0.05 0.01 16 1 -0.41 -0.11 -0.05 0.03 0.00 0.00 0.01 -0.01 0.00 17 1 -0.17 0.15 -0.06 0.15 -0.12 0.04 0.36 -0.13 0.09 18 6 -0.01 0.03 -0.00 0.01 0.13 -0.07 -0.00 -0.00 0.01 19 6 0.01 -0.01 0.00 0.00 -0.07 0.06 0.00 0.00 -0.00 20 1 0.00 0.04 0.01 0.03 0.12 -0.13 0.00 -0.00 0.00 21 1 -0.02 -0.04 -0.03 0.01 -0.22 -0.24 -0.00 0.00 0.00 22 1 -0.02 0.02 -0.01 -0.06 0.20 0.05 -0.01 -0.02 -0.01 23 6 0.01 -0.02 -0.01 -0.01 -0.04 0.02 0.00 0.00 -0.00 24 1 -0.06 0.00 -0.02 -0.05 0.06 -0.10 -0.01 -0.01 0.01 25 1 0.03 0.04 0.01 -0.09 0.10 -0.03 0.01 -0.00 0.01 26 1 0.02 0.02 0.03 0.14 0.04 0.03 -0.01 0.00 0.00 27 1 -0.06 0.03 0.04 0.02 0.27 0.14 0.01 -0.00 0.00 28 1 -0.49 -0.02 0.07 -0.43 -0.01 0.30 0.08 0.01 -0.02 29 1 -0.32 0.00 0.02 0.46 0.06 -0.27 0.02 -0.00 -0.01 46 47 48 A A A Frequencies -- 1315.5651 1335.2663 1346.6363 Red. masses -- 1.3512 2.6172 1.6308 Frc consts -- 1.3778 2.7493 1.7424 IR Inten -- 0.8059 10.5855 1.5166 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.01 0.05 -0.03 -0.02 0.01 0.00 -0.05 0.00 2 6 0.04 -0.05 -0.01 0.02 0.09 -0.02 0.02 0.15 -0.02 3 6 -0.01 0.01 -0.00 0.11 -0.09 0.04 0.04 -0.02 0.01 4 6 0.01 0.02 -0.00 -0.06 -0.05 -0.00 -0.10 -0.04 -0.01 5 6 0.00 -0.03 0.01 0.02 0.26 -0.05 0.00 -0.01 0.00 6 6 -0.03 0.01 -0.01 0.06 -0.07 0.03 0.07 -0.05 0.02 7 6 0.02 0.02 0.01 -0.12 -0.08 -0.00 -0.03 -0.02 -0.00 8 1 -0.01 -0.01 -0.03 0.36 0.17 0.03 -0.28 -0.16 -0.02 9 1 -0.00 -0.01 -0.00 0.29 -0.21 0.10 -0.39 0.22 -0.12 10 6 0.01 0.00 0.00 -0.05 -0.03 -0.00 0.00 0.00 -0.00 11 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.01 0.01 -0.00 12 1 -0.00 -0.01 0.00 0.03 0.14 -0.02 -0.01 -0.06 0.01 13 1 -0.01 -0.00 -0.00 0.07 0.09 0.04 -0.03 -0.03 -0.01 14 1 -0.01 -0.00 0.00 0.08 0.07 -0.04 -0.04 -0.02 0.01 15 8 -0.00 0.00 -0.00 0.03 -0.02 0.01 -0.00 0.00 -0.00 16 1 -0.06 -0.02 -0.01 -0.33 -0.20 -0.02 0.34 0.21 0.03 17 1 -0.05 0.03 -0.03 -0.44 0.23 -0.13 0.27 -0.16 0.09 18 6 -0.04 -0.03 0.03 -0.01 -0.01 0.02 -0.05 0.01 0.06 19 6 0.01 -0.01 0.01 0.00 0.01 -0.01 0.01 0.02 -0.03 20 1 0.01 0.00 0.01 -0.00 -0.03 0.01 -0.01 -0.06 0.05 21 1 -0.04 -0.06 -0.05 -0.01 0.01 0.01 -0.05 0.03 0.05 22 1 -0.04 -0.01 -0.02 0.00 -0.04 -0.01 -0.00 -0.07 -0.04 23 6 -0.00 0.05 -0.05 -0.00 0.01 -0.01 0.01 0.01 -0.02 24 1 0.05 -0.06 0.10 0.01 -0.02 0.03 -0.01 -0.04 0.06 25 1 0.16 -0.05 0.06 0.04 -0.02 0.02 0.07 -0.00 0.02 26 1 -0.15 0.00 -0.01 -0.02 0.01 0.00 -0.05 0.02 0.04 27 1 0.57 0.22 0.08 0.12 -0.03 -0.09 0.31 -0.12 -0.36 28 1 0.30 -0.03 -0.20 0.23 0.02 -0.07 0.19 0.04 0.05 29 1 0.53 0.07 -0.29 -0.04 0.02 -0.04 -0.15 0.02 -0.03 49 50 51 A A A Frequencies -- 1368.8672 1372.1197 1386.9007 Red. masses -- 1.4573 1.3701 1.3144 Frc consts -- 1.6089 1.5199 1.4895 IR Inten -- 1.2814 4.1216 46.6705 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.01 -0.02 -0.05 0.03 0.02 -0.01 -0.00 0.00 2 6 -0.02 -0.00 0.01 0.02 0.04 -0.01 0.01 0.02 -0.00 3 6 -0.01 0.00 -0.00 0.03 -0.00 0.01 -0.01 0.01 -0.00 4 6 0.01 -0.00 0.00 -0.05 -0.02 -0.01 -0.01 -0.01 0.00 5 6 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.00 6 6 -0.00 0.01 -0.00 0.04 -0.02 0.01 -0.01 -0.00 -0.00 7 6 -0.00 -0.01 -0.00 -0.03 -0.00 -0.00 0.02 0.00 0.00 8 1 0.04 0.02 0.01 -0.06 -0.02 -0.02 -0.06 -0.05 -0.00 9 1 0.06 -0.03 0.02 -0.17 0.10 -0.05 -0.04 0.01 -0.01 10 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.04 0.03 0.00 11 6 -0.00 -0.01 0.00 0.01 0.01 -0.00 -0.09 -0.13 0.01 12 1 0.00 0.03 -0.00 -0.01 -0.06 0.01 0.08 0.47 -0.08 13 1 0.02 0.02 0.01 -0.04 -0.05 -0.02 0.31 0.45 0.22 14 1 0.02 0.01 -0.01 -0.05 -0.04 0.02 0.40 0.36 -0.24 15 8 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 16 1 -0.02 -0.02 0.00 0.13 0.09 0.01 0.06 0.03 0.01 17 1 -0.01 0.01 0.01 0.07 -0.02 0.01 0.11 -0.06 0.03 18 6 -0.13 -0.07 -0.06 0.04 -0.07 -0.10 0.01 -0.01 -0.01 19 6 0.04 -0.03 0.01 -0.00 -0.02 0.03 -0.00 -0.00 0.00 20 1 -0.01 0.16 0.10 0.00 0.11 -0.02 0.00 0.00 -0.00 21 1 -0.09 -0.02 0.08 0.06 -0.04 -0.04 0.01 -0.00 -0.01 22 1 -0.06 0.16 -0.02 0.01 0.10 0.05 0.00 0.00 0.00 23 6 0.01 0.05 -0.00 -0.02 0.02 0.02 -0.00 0.00 0.00 24 1 0.10 -0.02 0.07 0.08 0.03 -0.02 0.00 0.00 -0.00 25 1 0.07 -0.09 0.02 0.00 -0.09 0.01 0.00 -0.01 0.00 26 1 -0.05 -0.02 -0.06 0.07 -0.04 -0.11 0.01 -0.00 -0.01 27 1 0.59 0.34 0.19 -0.25 0.28 0.65 -0.04 0.01 0.05 28 1 -0.31 0.01 0.21 0.36 -0.03 -0.29 0.07 -0.00 -0.04 29 1 -0.37 -0.06 0.23 -0.18 0.03 0.06 -0.02 0.01 -0.00 52 53 54 A A A Frequencies -- 1403.4404 1423.1093 1446.3949 Red. masses -- 1.2460 1.2297 2.6114 Frc consts -- 1.4459 1.4674 3.2188 IR Inten -- 5.6530 5.8442 21.4413 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.00 -0.02 -0.00 0.00 -0.01 -0.04 0.02 2 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.15 -0.03 3 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.15 -0.03 -0.03 4 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.14 -0.04 0.03 5 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.14 -0.02 6 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.14 -0.04 -0.02 7 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.16 -0.01 0.03 8 1 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.41 -0.34 -0.01 9 1 0.01 -0.01 0.00 -0.01 0.01 -0.00 0.21 -0.26 0.09 10 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.05 -0.01 -0.01 11 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.02 -0.00 12 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.05 0.01 13 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.04 -0.06 -0.03 14 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.05 -0.05 0.04 15 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.02 -0.02 0.01 16 1 -0.01 -0.01 -0.00 0.01 0.01 -0.00 -0.22 -0.26 0.01 17 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.29 -0.30 0.11 18 6 0.02 0.02 0.02 0.00 0.01 0.01 0.00 -0.01 -0.01 19 6 -0.02 -0.07 -0.06 -0.01 -0.08 -0.06 -0.00 0.00 -0.00 20 1 -0.13 0.29 0.20 -0.13 0.32 0.21 -0.01 -0.01 0.03 21 1 0.11 0.19 0.33 0.08 0.19 0.36 -0.01 -0.01 -0.01 22 1 0.15 0.32 0.12 0.13 0.38 0.11 0.03 0.01 0.02 23 6 -0.10 -0.02 -0.03 0.09 0.01 0.02 0.00 0.01 0.01 24 1 0.40 -0.10 0.00 -0.38 0.09 -0.01 -0.04 0.01 0.01 25 1 0.31 0.06 0.26 -0.30 0.01 -0.25 -0.01 -0.05 -0.01 26 1 0.37 0.21 0.05 -0.36 -0.18 0.01 0.01 -0.02 -0.04 27 1 -0.04 -0.05 -0.06 -0.02 -0.01 -0.01 -0.03 0.01 0.05 28 1 0.01 0.01 0.01 0.07 0.02 0.00 0.27 -0.02 -0.10 29 1 0.06 -0.00 -0.03 0.09 -0.01 -0.02 -0.19 0.06 -0.03 55 56 57 A A A Frequencies -- 1470.6753 1480.1060 1484.8907 Red. masses -- 1.0581 1.0471 1.0776 Frc consts -- 1.3484 1.3516 1.3999 IR Inten -- 12.3338 10.5863 1.1302 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 -0.04 0.00 -0.05 2 6 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.01 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 0.01 -0.01 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 -0.02 -0.01 -0.00 9 1 -0.02 0.01 -0.01 0.00 -0.00 -0.01 0.00 -0.01 0.00 10 6 -0.01 -0.02 0.00 0.00 -0.00 -0.02 -0.00 0.00 -0.00 11 6 -0.05 0.01 -0.01 0.01 -0.01 -0.05 -0.00 0.00 0.00 12 1 0.08 0.43 -0.08 -0.14 0.14 0.70 0.00 0.00 -0.00 13 1 0.41 -0.43 -0.21 -0.48 -0.04 -0.03 0.00 -0.00 -0.00 14 1 0.27 -0.29 0.49 0.46 0.06 0.14 -0.00 -0.00 0.00 15 8 -0.01 0.03 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 16 1 0.01 0.01 0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 17 1 0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 18 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 19 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 0.00 -0.00 20 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.04 -0.23 -0.00 21 1 0.00 0.00 0.00 -0.00 0.00 0.00 -0.32 -0.04 0.13 22 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.12 0.22 -0.06 23 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.03 24 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.10 0.18 -0.22 25 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.18 -0.10 0.14 26 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.09 -0.18 -0.33 27 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.01 0.01 28 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.20 0.28 0.34 29 1 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.21 -0.32 0.29 58 59 60 A A A Frequencies -- 1490.3207 1497.3981 1504.9356 Red. masses -- 1.0466 1.0722 1.0516 Frc consts -- 1.3696 1.4165 1.4033 IR Inten -- 1.6890 2.4461 4.6788 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 -0.03 0.01 -0.04 -0.00 0.00 0.00 2 6 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 3 6 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 4 6 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 5 6 0.00 0.00 0.00 0.01 0.01 -0.00 0.00 0.01 -0.00 6 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 7 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 -0.01 0.00 -0.02 -0.01 0.00 -0.01 -0.01 -0.00 9 1 0.00 -0.01 0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.00 10 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 12 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 13 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 14 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 15 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 16 1 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 17 1 0.00 -0.00 0.00 0.02 -0.01 0.01 0.01 -0.01 0.00 18 6 0.01 0.00 -0.00 -0.02 -0.02 -0.01 0.03 -0.02 -0.01 19 6 0.00 -0.02 0.03 -0.03 0.01 0.01 0.03 -0.00 0.01 20 1 0.10 0.21 -0.39 -0.05 0.22 0.03 0.11 -0.19 -0.20 21 1 0.17 0.12 0.16 0.35 0.01 -0.21 -0.32 0.02 0.25 22 1 -0.31 -0.01 -0.20 0.17 -0.29 0.10 -0.30 0.28 -0.17 23 6 0.00 0.03 -0.03 0.01 -0.02 -0.01 0.00 -0.03 -0.02 24 1 -0.14 -0.26 0.40 0.21 0.00 -0.07 0.31 -0.06 -0.02 25 1 -0.10 -0.37 -0.14 -0.08 0.34 -0.02 -0.16 0.45 -0.06 26 1 0.20 0.19 0.13 -0.20 0.04 0.22 -0.26 0.12 0.36 27 1 -0.05 -0.03 -0.02 0.04 0.04 0.06 -0.02 -0.01 0.05 28 1 0.08 0.12 0.15 0.18 0.25 0.30 0.04 -0.01 -0.03 29 1 0.09 -0.14 0.13 0.13 -0.29 0.29 -0.03 0.00 0.01 61 62 63 A A A Frequencies -- 1510.9566 1540.5713 1601.5348 Red. masses -- 1.0504 2.3736 5.8577 Frc consts -- 1.4128 3.3191 8.8521 IR Inten -- 13.2166 0.8680 11.9176 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.03 0.00 -0.00 -0.02 -0.04 0.00 2 6 0.01 -0.00 -0.00 0.14 -0.03 0.03 0.05 0.33 -0.05 3 6 -0.00 0.00 -0.00 -0.09 0.11 -0.04 0.04 -0.18 0.04 4 6 -0.00 -0.00 -0.00 -0.11 -0.11 0.00 0.11 0.18 -0.01 5 6 0.00 -0.00 0.00 0.15 0.03 0.02 0.01 -0.32 0.07 6 6 -0.00 0.00 -0.00 -0.09 0.08 -0.03 -0.11 0.22 -0.07 7 6 -0.00 -0.00 0.00 -0.08 -0.08 0.00 -0.12 -0.22 0.02 8 1 0.02 0.01 -0.00 0.39 0.16 0.04 0.39 0.04 0.07 9 1 0.01 -0.00 0.00 0.41 -0.20 0.12 0.42 -0.07 0.09 10 6 -0.00 0.00 -0.00 -0.04 0.00 -0.01 0.05 -0.04 0.02 11 6 0.00 -0.00 -0.00 0.01 0.00 0.00 0.01 -0.00 0.00 12 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.03 0.01 13 1 -0.00 -0.00 -0.00 -0.03 -0.01 -0.00 -0.03 0.05 0.03 14 1 0.00 -0.00 0.00 -0.03 -0.01 -0.01 -0.02 0.03 -0.05 15 8 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.04 0.05 -0.02 16 1 0.01 0.01 0.00 0.43 0.18 0.05 -0.24 -0.01 -0.05 17 1 0.01 -0.00 0.00 0.44 -0.18 0.12 -0.22 -0.03 -0.03 18 6 0.01 0.01 -0.04 -0.00 0.00 0.00 -0.00 -0.01 -0.00 19 6 0.01 0.02 -0.03 0.00 -0.00 0.00 0.00 0.00 0.00 20 1 -0.09 -0.32 0.41 0.01 0.00 -0.02 0.00 0.01 -0.01 21 1 -0.30 -0.17 -0.15 -0.00 0.00 0.01 0.00 0.01 0.01 22 1 0.29 0.12 0.20 -0.02 -0.00 -0.02 -0.02 -0.00 -0.01 23 6 0.01 0.01 -0.03 0.00 0.00 -0.00 0.00 -0.00 -0.00 24 1 -0.02 -0.25 0.35 -0.01 0.01 -0.01 0.02 0.00 -0.01 25 1 -0.17 -0.16 -0.16 0.02 -0.00 0.01 -0.01 0.03 -0.00 26 1 0.10 0.22 0.25 -0.00 -0.01 -0.02 -0.02 -0.00 0.01 27 1 -0.06 0.05 0.05 0.01 0.00 -0.00 0.01 -0.00 0.00 28 1 0.04 0.07 0.10 -0.07 -0.03 -0.04 0.25 0.05 0.00 29 1 0.06 -0.09 0.08 -0.04 0.03 -0.04 -0.17 -0.00 0.02 64 65 66 A A A Frequencies -- 1643.0001 1735.0202 2999.5404 Red. masses -- 5.5561 10.5080 1.0810 Frc consts -- 8.8368 18.6371 5.7304 IR Inten -- 88.4519 223.8686 2.3052 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.00 0.01 -0.00 -0.00 0.00 -0.01 0.01 -0.01 2 6 -0.20 0.01 -0.04 0.03 0.03 -0.00 0.00 0.00 0.00 3 6 0.29 -0.08 0.07 -0.03 -0.02 -0.00 0.00 0.00 -0.00 4 6 -0.27 -0.05 -0.04 0.06 0.07 -0.00 -0.00 0.00 -0.00 5 6 0.17 -0.04 0.04 -0.03 -0.11 0.02 -0.00 0.00 -0.00 6 6 -0.26 0.08 -0.07 0.06 0.01 0.01 0.00 -0.00 0.00 7 6 0.27 0.06 0.04 -0.06 -0.03 -0.01 0.00 -0.00 0.00 8 1 -0.28 -0.24 -0.00 0.07 0.04 0.00 -0.00 0.00 -0.00 9 1 0.27 -0.23 0.10 -0.04 0.08 -0.02 0.00 0.00 -0.00 10 6 -0.04 0.06 -0.02 -0.29 0.64 -0.18 0.00 -0.00 0.00 11 6 0.00 -0.01 0.00 0.01 -0.04 0.01 -0.00 0.00 -0.00 12 1 0.01 0.04 -0.01 0.08 0.29 -0.04 0.00 -0.00 0.00 13 1 -0.01 -0.02 -0.01 0.02 -0.20 -0.07 0.00 -0.00 0.00 14 1 -0.02 -0.02 0.01 -0.02 -0.16 0.14 0.00 -0.00 -0.00 15 8 0.02 -0.03 0.01 0.20 -0.41 0.12 -0.00 0.00 -0.00 16 1 0.25 0.26 -0.00 -0.13 -0.02 -0.02 -0.00 0.00 -0.00 17 1 -0.31 0.28 -0.11 -0.04 -0.01 -0.01 -0.01 -0.01 0.00 18 6 0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.02 -0.06 0.04 19 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 20 1 -0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 21 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.06 -0.16 0.09 22 1 0.01 0.01 0.01 -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 0.01 -0.01 24 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.03 -0.02 25 1 -0.02 -0.00 -0.01 -0.00 0.00 -0.00 -0.02 0.00 0.03 26 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.04 -0.11 0.07 27 1 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.27 0.76 -0.46 28 1 0.01 -0.02 -0.01 0.01 0.00 -0.00 0.06 -0.22 0.12 29 1 0.02 0.02 -0.02 -0.02 0.00 -0.00 0.00 0.03 0.02 67 68 69 A A A Frequencies -- 3011.7970 3013.4173 3019.8515 Red. masses -- 1.0512 1.0396 1.0441 Frc consts -- 5.6180 5.5618 5.6101 IR Inten -- 8.6966 39.3963 45.8363 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 -0.05 -0.01 0.00 -0.02 0.01 0.01 0.03 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 -0.01 0.00 9 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 11 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 12 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 13 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 14 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 17 1 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 18 6 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 19 6 0.00 -0.01 0.00 0.01 -0.04 -0.01 0.00 -0.03 -0.01 20 1 0.03 0.00 0.01 0.30 0.02 0.09 0.28 0.03 0.08 21 1 -0.03 0.08 -0.04 -0.16 0.47 -0.26 -0.13 0.39 -0.22 22 1 -0.02 -0.01 0.03 -0.21 -0.05 0.30 -0.19 -0.05 0.28 23 6 0.03 -0.00 0.01 -0.03 0.00 -0.01 0.03 0.00 0.01 24 1 -0.03 -0.26 -0.18 0.03 0.25 0.17 -0.03 -0.26 -0.18 25 1 -0.15 -0.03 0.23 0.17 0.03 -0.24 -0.17 -0.03 0.25 26 1 -0.13 0.33 -0.21 0.13 -0.33 0.20 -0.11 0.28 -0.18 27 1 0.03 -0.09 0.05 -0.00 0.01 -0.01 -0.06 0.17 -0.10 28 1 0.13 -0.44 0.24 0.06 -0.20 0.11 -0.06 0.21 -0.12 29 1 0.13 0.47 0.35 0.05 0.19 0.14 -0.08 -0.30 -0.23 70 71 72 A A A Frequencies -- 3032.7529 3049.2782 3070.2440 Red. masses -- 1.0374 1.1031 1.0995 Frc consts -- 5.6218 6.0432 6.1063 IR Inten -- 3.0287 15.1474 9.3677 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 -0.09 -0.00 0.00 -0.00 -0.00 2 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 3 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 6 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 8 1 0.00 -0.00 0.00 0.01 -0.01 0.01 -0.00 0.00 -0.00 9 1 0.01 0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 10 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 11 6 0.01 0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.36 0.09 -0.09 -0.00 0.00 -0.00 -0.00 0.00 -0.00 13 1 0.03 -0.24 0.61 0.00 0.00 -0.00 -0.00 0.00 -0.00 14 1 0.23 -0.44 -0.42 0.00 -0.00 -0.00 0.00 -0.00 -0.00 15 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 16 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 17 1 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 18 6 0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 19 6 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.03 -0.05 20 1 0.00 0.00 0.00 0.05 0.01 0.01 0.19 0.03 0.04 21 1 -0.00 0.00 -0.00 0.01 -0.03 0.02 0.12 -0.34 0.18 22 1 0.00 0.00 -0.00 -0.05 -0.01 0.07 -0.29 -0.06 0.40 23 6 0.00 -0.00 0.00 0.00 0.02 -0.00 -0.01 -0.06 0.03 24 1 -0.00 -0.00 -0.00 -0.01 -0.10 -0.07 0.04 0.29 0.22 25 1 -0.00 -0.00 0.00 -0.02 0.00 0.03 0.20 0.02 -0.28 26 1 -0.00 0.00 -0.00 0.03 -0.08 0.05 -0.18 0.42 -0.27 27 1 -0.00 0.00 -0.00 -0.04 0.12 -0.07 -0.01 0.02 -0.01 28 1 -0.00 0.00 -0.00 -0.18 0.61 -0.36 -0.01 0.03 -0.01 29 1 -0.00 -0.00 -0.00 0.14 0.48 0.39 0.01 0.02 0.02 73 74 75 A A A Frequencies -- 3076.7652 3082.3925 3087.7546 Red. masses -- 1.0994 1.1014 1.0991 Frc consts -- 6.1316 6.1653 6.1743 IR Inten -- 56.4268 39.3913 7.3626 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 6 -0.00 0.00 -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 0.01 -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 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 11 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.02 -0.09 12 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.02 13 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.04 -0.28 0.64 14 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.25 0.50 0.43 15 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 16 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 17 1 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 18 6 -0.01 0.02 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 19 6 0.00 0.03 -0.05 -0.01 0.01 -0.02 0.00 0.00 -0.00 20 1 0.16 0.03 0.04 0.11 0.01 0.03 -0.00 -0.00 -0.00 21 1 0.13 -0.37 0.19 0.04 -0.11 0.06 0.00 -0.00 0.00 22 1 -0.29 -0.06 0.41 -0.07 -0.01 0.10 -0.00 -0.00 0.00 23 6 -0.00 0.06 -0.00 0.03 -0.02 -0.08 0.00 -0.00 -0.00 24 1 -0.06 -0.39 -0.29 0.07 0.46 0.31 0.00 0.00 0.00 25 1 -0.06 0.00 0.07 -0.45 -0.09 0.63 -0.00 -0.00 0.00 26 1 0.15 -0.35 0.23 0.05 -0.11 0.05 0.00 -0.00 0.00 27 1 0.06 -0.17 0.10 0.02 -0.04 0.03 0.00 -0.00 0.00 28 1 0.03 -0.10 0.06 -0.00 -0.00 0.00 0.00 -0.00 0.00 29 1 -0.02 -0.07 -0.06 0.00 0.02 0.02 0.00 0.00 0.00 76 77 78 A A A Frequencies -- 3092.1885 3139.0972 3155.8779 Red. masses -- 1.1007 1.1011 1.0890 Frc consts -- 6.2009 6.3929 6.3903 IR Inten -- 35.5807 13.2735 12.0287 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 -0.04 -0.07 0.01 4 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -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 0.01 -0.02 0.00 -0.02 0.04 -0.01 9 1 0.00 0.00 -0.00 0.02 0.03 -0.00 0.01 0.01 -0.00 10 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 -0.00 0.00 -0.00 -0.08 0.04 -0.02 -0.00 0.00 -0.00 12 1 0.00 -0.00 0.00 0.88 -0.20 0.21 0.00 -0.00 0.00 13 1 0.00 -0.00 0.00 -0.00 -0.09 0.24 -0.00 -0.00 0.00 14 1 -0.00 0.00 0.00 0.08 -0.18 -0.17 0.00 -0.00 -0.00 15 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 16 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.08 -0.16 0.05 17 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.51 0.83 -0.06 18 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 -0.09 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 20 1 0.81 0.09 0.25 -0.00 -0.00 -0.00 0.00 0.00 0.00 21 1 0.03 -0.14 0.08 0.00 -0.00 0.00 -0.00 0.00 -0.00 22 1 0.25 0.06 -0.39 -0.00 -0.00 0.00 0.00 0.00 -0.00 23 6 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 24 1 -0.00 -0.03 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 25 1 0.03 0.01 -0.04 -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 0.01 -0.02 0.01 0.00 -0.00 0.00 -0.00 0.01 -0.01 28 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 29 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.01 79 80 81 A A A Frequencies -- 3160.2807 3187.6737 3194.6469 Red. masses -- 1.0885 1.0917 1.0919 Frc consts -- 6.4049 6.5358 6.5657 IR Inten -- 10.6736 8.5248 2.5504 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 -0.01 -0.01 0.00 4 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.04 -0.07 0.02 5 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 6 6 0.01 0.02 -0.00 -0.04 -0.07 0.01 0.00 0.00 -0.00 7 6 0.04 -0.07 0.02 0.01 -0.02 0.01 -0.00 0.00 -0.00 8 1 -0.42 0.81 -0.25 -0.14 0.26 -0.08 0.02 -0.03 0.01 9 1 -0.15 -0.26 0.02 0.49 0.81 -0.07 -0.02 -0.04 0.00 10 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 11 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 12 1 0.02 -0.01 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 13 1 0.00 -0.00 0.01 -0.00 0.01 -0.02 0.00 -0.00 0.00 14 1 0.00 -0.01 -0.01 -0.01 0.01 0.01 0.00 -0.00 -0.00 15 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 16 1 -0.01 0.02 -0.01 -0.03 0.05 -0.01 -0.45 0.83 -0.25 17 1 -0.02 -0.03 0.00 -0.01 -0.01 0.00 0.10 0.16 -0.01 18 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 19 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 20 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 21 1 -0.00 0.01 -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 0.02 -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 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 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 -- 798.325185 5409.602536 5717.238120 X 0.999916 0.012300 -0.004080 Y -0.012206 0.999680 0.022163 Z 0.004352 -0.022112 0.999746 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10849 0.01601 0.01515 Rotational constants (GHZ): 2.26066 0.33362 0.31567 Zero-point vibrational energy 654675.2 (Joules/Mol) 156.47114 (Kcal/Mol) Warning -- explicit consideration of 20 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 51.03 72.76 87.02 97.17 205.72 (Kelvin) 213.14 276.64 324.48 352.72 398.53 406.62 502.57 539.14 577.08 599.74 609.76 678.69 743.90 850.24 874.33 939.61 1006.86 1082.77 1157.69 1203.57 1224.70 1253.55 1286.59 1342.77 1366.87 1378.46 1391.66 1401.27 1439.70 1492.14 1508.01 1568.18 1581.20 1628.14 1649.58 1710.09 1735.64 1761.51 1791.70 1838.40 1892.80 1921.15 1937.51 1969.49 1974.17 1995.44 2019.24 2047.54 2081.04 2115.97 2129.54 2136.43 2144.24 2154.42 2165.27 2173.93 2216.54 2304.25 2363.91 2496.31 4315.67 4333.30 4335.64 4344.89 4363.46 4387.23 4417.40 4426.78 4434.88 4442.59 4448.97 4516.46 4540.60 4546.94 4586.35 4596.38 Zero-point correction= 0.249353 (Hartree/Particle) Thermal correction to Energy= 0.262915 Thermal correction to Enthalpy= 0.263860 Thermal correction to Gibbs Free Energy= 0.208328 Sum of electronic and zero-point Energies= -542.067193 Sum of electronic and thermal Energies= -542.053630 Sum of electronic and thermal Enthalpies= -542.052686 Sum of electronic and thermal Free Energies= -542.108217 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 164.982 50.834 116.876 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.405 Rotational 0.889 2.981 31.579 Vibrational 163.204 44.872 43.891 Vibration 1 0.594 1.982 5.497 Vibration 2 0.595 1.977 4.795 Vibration 3 0.597 1.973 4.441 Vibration 4 0.598 1.970 4.224 Vibration 5 0.616 1.910 2.764 Vibration 6 0.618 1.905 2.696 Vibration 7 0.634 1.851 2.206 Vibration 8 0.650 1.802 1.914 Vibration 9 0.660 1.771 1.765 Vibration 10 0.678 1.716 1.552 Vibration 11 0.682 1.706 1.518 Vibration 12 0.727 1.577 1.169 Vibration 13 0.746 1.524 1.060 Vibration 14 0.767 1.468 0.959 Vibration 15 0.780 1.434 0.903 Vibration 16 0.786 1.418 0.879 Vibration 17 0.829 1.313 0.733 Vibration 18 0.872 1.212 0.617 Vibration 19 0.948 1.051 0.465 Vibration 20 0.966 1.016 0.437 Q Log10(Q) Ln(Q) Total Bot 0.149871D-95 -95.824282 -220.643564 Total V=0 0.741075D+19 18.869862 43.449464 Vib (Bot) 0.917147-110 -110.037561 -253.370848 Vib (Bot) 1 0.583521D+01 0.766056 1.763910 Vib (Bot) 2 0.408736D+01 0.611443 1.407900 Vib (Bot) 3 0.341407D+01 0.533272 1.227904 Vib (Bot) 4 0.305479D+01 0.484981 1.116710 Vib (Bot) 5 0.142097D+01 0.152586 0.351342 Vib (Bot) 6 0.136950D+01 0.136561 0.314443 Vib (Bot) 7 0.104006D+01 0.017057 0.039275 Vib (Bot) 8 0.875035D+00 -0.057975 -0.133492 Vib (Bot) 9 0.797930D+00 -0.098035 -0.225735 Vib (Bot) 10 0.695201D+00 -0.157890 -0.363555 Vib (Bot) 11 0.679349D+00 -0.167907 -0.386621 Vib (Bot) 12 0.528425D+00 -0.277017 -0.637855 Vib (Bot) 13 0.484275D+00 -0.314908 -0.725102 Vib (Bot) 14 0.444028D+00 -0.352589 -0.811867 Vib (Bot) 15 0.422258D+00 -0.374422 -0.862139 Vib (Bot) 16 0.413105D+00 -0.383940 -0.884054 Vib (Bot) 17 0.357061D+00 -0.447258 -1.029850 Vib (Bot) 18 0.313035D+00 -0.504407 -1.161440 Vib (Bot) 19 0.255029D+00 -0.593411 -1.366378 Vib (Bot) 20 0.243770D+00 -0.613020 -1.411530 Vib (V=0) 0.453507D+05 4.656584 10.722180 Vib (V=0) 1 0.635659D+01 0.803224 1.849492 Vib (V=0) 2 0.461783D+01 0.664438 1.529925 Vib (V=0) 3 0.395048D+01 0.596650 1.373838 Vib (V=0) 4 0.359544D+01 0.555751 1.279665 Vib (V=0) 5 0.200638D+01 0.302412 0.696330 Vib (V=0) 6 0.195792D+01 0.291794 0.671881 Vib (V=0) 7 0.165400D+01 0.218536 0.503197 Vib (V=0) 8 0.150781D+01 0.178347 0.410660 Vib (V=0) 9 0.144164D+01 0.158858 0.365784 Vib (V=0) 10 0.135633D+01 0.132366 0.304784 Vib (V=0) 11 0.134351D+01 0.128242 0.295288 Vib (V=0) 12 0.122748D+01 0.089016 0.204967 Vib (V=0) 13 0.119608D+01 0.077759 0.179047 Vib (V=0) 14 0.116870D+01 0.067703 0.155893 Vib (V=0) 15 0.115445D+01 0.062374 0.143622 Vib (V=0) 16 0.114858D+01 0.060161 0.138526 Vib (V=0) 17 0.111440D+01 0.047043 0.108320 Vib (V=0) 18 0.108991D+01 0.037390 0.086093 Vib (V=0) 19 0.106128D+01 0.025832 0.059479 Vib (V=0) 20 0.105626D+01 0.023770 0.054733 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.918686D+08 7.963167 18.335870 Rotational 0.177874D+07 6.250111 14.391413 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006823 0.000007494 0.000018892 2 6 0.000017604 -0.000002371 -0.000043043 3 6 0.000008458 -0.000001986 0.000014979 4 6 0.000018990 0.000013742 -0.000031357 5 6 0.000022971 0.000016780 0.000083483 6 6 -0.000036182 -0.000019066 -0.000044912 7 6 -0.000027550 -0.000005397 0.000041810 8 1 0.000004011 -0.000002674 -0.000003935 9 1 0.000004571 0.000003198 0.000006146 10 6 -0.000038769 -0.000019447 -0.000066611 11 6 -0.000000939 0.000014296 0.000019100 12 1 0.000004971 0.000001145 -0.000006586 13 1 -0.000002817 -0.000005238 -0.000005136 14 1 -0.000000745 0.000002736 -0.000003308 15 8 0.000030427 -0.000001305 0.000019299 16 1 -0.000004898 -0.000000978 0.000007092 17 1 -0.000001414 0.000001702 -0.000000792 18 6 0.000002417 -0.000001364 -0.000006116 19 6 0.000009247 0.000009703 -0.000000202 20 1 -0.000000565 0.000003655 0.000003478 21 1 0.000003059 0.000000651 -0.000001256 22 1 -0.000000534 -0.000002068 0.000001493 23 6 0.000003589 0.000000589 -0.000011928 24 1 -0.000001827 -0.000004241 0.000004818 25 1 -0.000002040 -0.000002256 -0.000001035 26 1 0.000002143 -0.000000655 0.000002103 27 1 -0.000006651 -0.000004430 0.000001413 28 1 0.000001702 -0.000002914 0.000005901 29 1 -0.000002403 0.000000700 -0.000003788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083483 RMS 0.000017815 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000043639 RMS 0.000008017 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 --- 0.00128 0.00191 0.00210 0.00293 0.00334 Eigenvalues --- 0.00409 0.01478 0.01643 0.01739 0.02081 Eigenvalues --- 0.02154 0.02334 0.02515 0.02729 0.02779 Eigenvalues --- 0.03512 0.03521 0.04050 0.04221 0.04374 Eigenvalues --- 0.04512 0.04570 0.04598 0.04654 0.04743 Eigenvalues --- 0.05504 0.05544 0.07908 0.11159 0.11330 Eigenvalues --- 0.11585 0.11878 0.11936 0.12010 0.12283 Eigenvalues --- 0.12693 0.12741 0.13050 0.13057 0.13133 Eigenvalues --- 0.14210 0.14823 0.17587 0.17754 0.18078 Eigenvalues --- 0.19226 0.19261 0.19513 0.19957 0.20274 Eigenvalues --- 0.21446 0.25101 0.26135 0.27651 0.28367 Eigenvalues --- 0.29157 0.30296 0.31791 0.32356 0.32476 Eigenvalues --- 0.32681 0.32848 0.32980 0.33056 0.33231 Eigenvalues --- 0.33276 0.33368 0.33992 0.34169 0.34276 Eigenvalues --- 0.34869 0.35172 0.35468 0.36304 0.36598 Eigenvalues --- 0.40997 0.41415 0.45051 0.45676 0.50163 Eigenvalues --- 0.80531 Angle between quadratic step and forces= 76.23 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00139260 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000201 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85206 -0.00001 0.00000 -0.00006 -0.00006 2.85200 R2 2.92397 0.00000 0.00000 0.00004 0.00004 2.92400 R3 2.06916 -0.00000 0.00000 -0.00001 -0.00001 2.06915 R4 2.06926 0.00000 0.00000 0.00000 0.00000 2.06927 R5 2.64742 0.00001 0.00000 0.00002 0.00002 2.64744 R6 2.63669 0.00003 0.00000 0.00010 0.00010 2.63679 R7 2.61506 -0.00000 0.00000 -0.00002 -0.00002 2.61505 R8 2.05020 -0.00000 0.00000 -0.00000 -0.00000 2.05020 R9 2.64568 0.00002 0.00000 0.00005 0.00005 2.64574 R10 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04568 R11 2.63943 0.00004 0.00000 0.00011 0.00011 2.63954 R12 2.82694 -0.00004 0.00000 -0.00021 -0.00021 2.82673 R13 2.62700 -0.00002 0.00000 -0.00007 -0.00007 2.62693 R14 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04581 R15 2.04917 -0.00000 0.00000 -0.00000 -0.00000 2.04917 R16 2.86598 -0.00000 0.00000 0.00001 0.00001 2.86599 R17 2.29903 0.00004 0.00000 0.00007 0.00007 2.29910 R18 2.05567 -0.00001 0.00000 -0.00002 -0.00002 2.05565 R19 2.06566 -0.00000 0.00000 -0.00002 -0.00002 2.06564 R20 2.06559 -0.00000 0.00000 0.00002 0.00002 2.06561 R21 2.89433 -0.00001 0.00000 -0.00004 -0.00004 2.89428 R22 2.89543 0.00001 0.00000 0.00001 0.00001 2.89544 R23 2.07201 -0.00001 0.00000 -0.00002 -0.00002 2.07199 R24 2.06288 0.00000 0.00000 0.00001 0.00001 2.06288 R25 2.06915 -0.00000 0.00000 -0.00000 -0.00000 2.06915 R26 2.06494 0.00000 0.00000 0.00000 0.00000 2.06494 R27 2.06563 -0.00001 0.00000 -0.00002 -0.00002 2.06561 R28 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R29 2.06844 -0.00000 0.00000 -0.00001 -0.00001 2.06843 A1 2.00237 -0.00001 0.00000 -0.00004 -0.00004 2.00233 A2 1.91165 -0.00000 0.00000 -0.00005 -0.00005 1.91160 A3 1.89890 0.00001 0.00000 0.00007 0.00007 1.89896 A4 1.89749 0.00000 0.00000 -0.00002 -0.00002 1.89747 A5 1.88904 0.00000 0.00000 0.00004 0.00004 1.88908 A6 1.85901 -0.00000 0.00000 0.00000 0.00000 1.85902 A7 2.10379 0.00001 0.00000 0.00005 0.00005 2.10384 A8 2.12075 -0.00000 0.00000 -0.00003 -0.00003 2.12072 A9 2.05863 -0.00000 0.00000 -0.00002 -0.00002 2.05861 A10 2.11517 0.00000 0.00000 0.00001 0.00001 2.11518 A11 2.08404 -0.00000 0.00000 -0.00001 -0.00001 2.08403 A12 2.08396 0.00000 0.00000 0.00000 0.00000 2.08396 A13 2.10579 0.00000 0.00000 0.00002 0.00002 2.10581 A14 2.11197 0.00001 0.00000 0.00007 0.00007 2.11204 A15 2.06542 -0.00001 0.00000 -0.00009 -0.00009 2.06533 A16 2.06723 -0.00000 0.00000 -0.00004 -0.00004 2.06719 A17 2.07254 0.00001 0.00000 0.00005 0.00005 2.07259 A18 2.14341 -0.00000 0.00000 -0.00002 -0.00002 2.14339 A19 2.10538 -0.00000 0.00000 0.00001 0.00001 2.10539 A20 2.10160 -0.00001 0.00000 -0.00009 -0.00009 2.10151 A21 2.07620 0.00001 0.00000 0.00008 0.00008 2.07628 A22 2.11416 0.00000 0.00000 0.00002 0.00002 2.11418 A23 2.08453 -0.00001 0.00000 -0.00007 -0.00007 2.08446 A24 2.08449 0.00000 0.00000 0.00005 0.00005 2.08454 A25 2.07633 0.00001 0.00000 0.00008 0.00008 2.07641 A26 2.10724 -0.00000 0.00000 0.00000 0.00000 2.10724 A27 2.09962 -0.00001 0.00000 -0.00009 -0.00009 2.09953 A28 1.89699 -0.00001 0.00000 -0.00006 -0.00006 1.89692 A29 1.93626 0.00000 0.00000 0.00014 0.00014 1.93640 A30 1.93691 -0.00000 0.00000 -0.00013 -0.00013 1.93678 A31 1.90911 0.00001 0.00000 0.00020 0.00020 1.90932 A32 1.90951 0.00001 0.00000 -0.00009 -0.00009 1.90943 A33 1.87482 -0.00000 0.00000 -0.00006 -0.00006 1.87476 A34 1.95690 -0.00001 0.00000 -0.00011 -0.00011 1.95679 A35 1.92271 0.00001 0.00000 0.00008 0.00008 1.92279 A36 1.87540 0.00000 0.00000 0.00001 0.00001 1.87541 A37 1.93744 0.00000 0.00000 0.00004 0.00004 1.93748 A38 1.88409 0.00000 0.00000 -0.00005 -0.00005 1.88405 A39 1.88436 -0.00000 0.00000 0.00003 0.00003 1.88438 A40 1.95179 -0.00000 0.00000 -0.00003 -0.00003 1.95176 A41 1.93411 -0.00000 0.00000 -0.00002 -0.00002 1.93408 A42 1.93366 0.00001 0.00000 0.00006 0.00006 1.93372 A43 1.88259 0.00000 0.00000 -0.00000 -0.00000 1.88259 A44 1.88130 0.00000 0.00000 0.00001 0.00001 1.88131 A45 1.87762 -0.00000 0.00000 -0.00001 -0.00001 1.87761 A46 1.94617 -0.00000 0.00000 -0.00004 -0.00004 1.94613 A47 1.93854 0.00000 0.00000 0.00000 0.00000 1.93854 A48 1.93620 -0.00000 0.00000 -0.00001 -0.00001 1.93619 A49 1.88237 0.00000 0.00000 0.00003 0.00003 1.88240 A50 1.88015 0.00000 0.00000 0.00002 0.00002 1.88018 A51 1.87760 -0.00000 0.00000 -0.00000 -0.00000 1.87760 D1 1.28603 0.00000 0.00000 -0.00019 -0.00019 1.28584 D2 -1.84987 0.00000 0.00000 -0.00022 -0.00022 -1.85009 D3 -2.85804 -0.00000 0.00000 -0.00028 -0.00028 -2.85832 D4 0.28925 -0.00000 0.00000 -0.00031 -0.00031 0.28894 D5 -0.83240 -0.00000 0.00000 -0.00026 -0.00026 -0.83266 D6 2.31489 -0.00000 0.00000 -0.00029 -0.00029 2.31460 D7 1.11310 -0.00001 0.00000 0.00016 0.00016 1.11326 D8 -3.00308 -0.00000 0.00000 0.00019 0.00019 -3.00289 D9 -0.95442 0.00000 0.00000 0.00027 0.00027 -0.95414 D10 -1.03364 -0.00000 0.00000 0.00026 0.00026 -1.03337 D11 1.13336 0.00000 0.00000 0.00030 0.00030 1.13366 D12 -3.10116 0.00001 0.00000 0.00038 0.00038 -3.10078 D13 -3.04628 -0.00000 0.00000 0.00025 0.00025 -3.04603 D14 -0.87928 0.00000 0.00000 0.00028 0.00028 -0.87900 D15 1.16939 0.00000 0.00000 0.00036 0.00036 1.16975 D16 -3.13031 -0.00000 0.00000 0.00002 0.00002 -3.13029 D17 0.01828 0.00000 0.00000 0.00002 0.00002 0.01830 D18 0.00579 -0.00000 0.00000 0.00005 0.00005 0.00584 D19 -3.12881 0.00000 0.00000 0.00005 0.00005 -3.12875 D20 3.13084 0.00000 0.00000 0.00017 0.00017 3.13101 D21 -0.01406 0.00000 0.00000 0.00016 0.00016 -0.01390 D22 -0.00520 0.00000 0.00000 0.00014 0.00014 -0.00506 D23 3.13309 0.00000 0.00000 0.00013 0.00013 3.13321 D24 -0.00206 -0.00000 0.00000 -0.00016 -0.00016 -0.00222 D25 -3.13818 -0.00000 0.00000 -0.00020 -0.00020 -3.13838 D26 3.13254 -0.00000 0.00000 -0.00017 -0.00017 3.13237 D27 -0.00358 -0.00000 0.00000 -0.00021 -0.00021 -0.00378 D28 -0.00237 0.00000 0.00000 0.00009 0.00009 -0.00228 D29 -3.13980 -0.00000 0.00000 -0.00014 -0.00014 -3.13994 D30 3.13389 0.00000 0.00000 0.00013 0.00013 3.13402 D31 -0.00354 -0.00000 0.00000 -0.00010 -0.00010 -0.00364 D32 0.00295 0.00000 0.00000 0.00010 0.00010 0.00305 D33 -3.13647 0.00000 0.00000 -0.00000 -0.00000 -3.13647 D34 3.14020 0.00000 0.00000 0.00034 0.00034 3.14054 D35 0.00078 0.00000 0.00000 0.00024 0.00024 0.00102 D36 3.14051 -0.00001 0.00000 -0.00308 -0.00308 3.13743 D37 -0.00150 -0.00001 0.00000 -0.00297 -0.00297 -0.00447 D38 0.00327 -0.00001 0.00000 -0.00332 -0.00332 -0.00005 D39 -3.13874 -0.00001 0.00000 -0.00321 -0.00321 3.14124 D40 0.00088 -0.00000 0.00000 -0.00021 -0.00021 0.00067 D41 -3.13741 -0.00000 0.00000 -0.00020 -0.00020 -3.13761 D42 3.14033 -0.00000 0.00000 -0.00011 -0.00011 3.14022 D43 0.00204 -0.00000 0.00000 -0.00010 -0.00010 0.00194 D44 3.13761 0.00000 0.00000 0.00195 0.00195 3.13956 D45 -1.04587 0.00000 0.00000 0.00225 0.00225 -1.04363 D46 1.03701 0.00000 0.00000 0.00218 0.00218 1.03918 D47 -0.00358 -0.00000 0.00000 0.00184 0.00184 -0.00174 D48 2.09613 0.00000 0.00000 0.00214 0.00214 2.09827 D49 -2.10418 -0.00000 0.00000 0.00207 0.00207 -2.10211 D50 -1.01519 0.00001 0.00000 0.00050 0.00050 -1.01469 D51 1.08594 0.00000 0.00000 0.00046 0.00046 1.08640 D52 -3.11439 0.00000 0.00000 0.00047 0.00047 -3.11392 D53 3.10921 -0.00000 0.00000 0.00045 0.00045 3.10966 D54 -1.07284 -0.00000 0.00000 0.00041 0.00041 -1.07243 D55 1.01002 -0.00000 0.00000 0.00042 0.00042 1.01044 D56 1.04718 0.00000 0.00000 0.00042 0.00042 1.04760 D57 -3.13488 -0.00000 0.00000 0.00038 0.00038 -3.13450 D58 -1.05202 -0.00000 0.00000 0.00039 0.00039 -1.05163 D59 1.00977 0.00001 0.00000 0.00045 0.00045 1.01021 D60 3.10986 0.00001 0.00000 0.00046 0.00046 3.11032 D61 -1.08593 0.00001 0.00000 0.00045 0.00045 -1.08547 D62 -3.09521 -0.00000 0.00000 0.00039 0.00039 -3.09482 D63 -0.99513 -0.00000 0.00000 0.00041 0.00041 -0.99472 D64 1.09228 -0.00000 0.00000 0.00040 0.00040 1.09268 D65 -1.03334 -0.00000 0.00000 0.00038 0.00038 -1.03296 D66 1.06675 -0.00000 0.00000 0.00039 0.00039 1.06714 D67 -3.12903 -0.00000 0.00000 0.00038 0.00038 -3.12865 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.008586 0.001800 NO RMS Displacement 0.001393 0.001200 NO Predicted change in Energy=-9.718789D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5092 -DE/DX = 0.0 ! ! R2 R(1,18) 1.5473 -DE/DX = 0.0 ! ! R3 R(1,28) 1.0949 -DE/DX = 0.0 ! ! R4 R(1,29) 1.095 -DE/DX = 0.0 ! ! R5 R(2,3) 1.401 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3953 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3838 -DE/DX = 0.0 ! ! R8 R(3,17) 1.0849 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4001 -DE/DX = 0.0 ! ! R10 R(4,16) 1.0825 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3968 -DE/DX = 0.0 ! ! R12 R(5,10) 1.4958 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3901 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0826 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0844 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5166 -DE/DX = 0.0 ! ! R17 R(10,15) 1.2166 -DE/DX = 0.0 ! ! R18 R(11,12) 1.0878 -DE/DX = 0.0 ! ! R19 R(11,13) 1.0931 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0931 -DE/DX = 0.0 ! ! R21 R(18,19) 1.5316 -DE/DX = 0.0 ! ! R22 R(18,23) 1.5322 -DE/DX = 0.0 ! ! R23 R(18,27) 1.0965 -DE/DX = 0.0 ! ! R24 R(19,20) 1.0916 -DE/DX = 0.0 ! ! R25 R(19,21) 1.0949 -DE/DX = 0.0 ! ! R26 R(19,22) 1.0927 -DE/DX = 0.0 ! ! R27 R(23,24) 1.0931 -DE/DX = 0.0 ! ! R28 R(23,25) 1.0927 -DE/DX = 0.0 ! ! R29 R(23,26) 1.0946 -DE/DX = 0.0 ! ! A1 A(2,1,18) 114.7248 -DE/DX = 0.0 ! ! A2 A(2,1,28) 109.5266 -DE/DX = 0.0 ! ! A3 A(2,1,29) 108.8026 -DE/DX = 0.0 ! ! A4 A(18,1,28) 108.717 -DE/DX = 0.0 ! ! A5 A(18,1,29) 108.2365 -DE/DX = 0.0 ! ! A6 A(28,1,29) 106.5138 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.5414 -DE/DX = 0.0 ! ! A8 A(1,2,7) 121.5082 -DE/DX = 0.0 ! ! A9 A(3,2,7) 117.9496 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.1908 -DE/DX = 0.0 ! ! A11 A(2,3,17) 119.4059 -DE/DX = 0.0 ! ! A12 A(4,3,17) 119.4021 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.6538 -DE/DX = 0.0 ! ! A14 A(3,4,16) 121.0107 -DE/DX = 0.0 ! ! A15 A(5,4,16) 118.3347 -DE/DX = 0.0 ! ! A16 A(4,5,6) 118.4415 -DE/DX = 0.0 ! ! A17 A(4,5,10) 118.7507 -DE/DX = 0.0 ! ! A18 A(6,5,10) 122.8074 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.63 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.4079 -DE/DX = 0.0 ! ! A21 A(7,6,9) 118.962 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.1333 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.4309 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.4355 -DE/DX = 0.0 ! ! A25 A(5,10,11) 118.9696 -DE/DX = 0.0 ! ! A26 A(5,10,15) 120.7359 -DE/DX = 0.0 ! ! A27 A(11,10,15) 120.2945 -DE/DX = 0.0 ! ! A28 A(10,11,12) 108.6857 -DE/DX = 0.0 ! ! A29 A(10,11,13) 110.9474 -DE/DX = 0.0 ! ! A30 A(10,11,14) 110.9695 -DE/DX = 0.0 ! ! A31 A(12,11,13) 109.3958 -DE/DX = 0.0 ! ! A32 A(12,11,14) 109.402 -DE/DX = 0.0 ! ! A33 A(13,11,14) 107.416 -DE/DX = 0.0 ! ! A34 A(1,18,19) 112.1161 -DE/DX = 0.0 ! ! A35 A(1,18,23) 110.1679 -DE/DX = 0.0 ! ! A36 A(1,18,27) 107.4531 -DE/DX = 0.0 ! ! A37 A(19,18,23) 111.0093 -DE/DX = 0.0 ! ! A38 A(19,18,27) 107.948 -DE/DX = 0.0 ! ! A39 A(23,18,27) 107.9673 -DE/DX = 0.0 ! ! A40 A(18,19,20) 111.8274 -DE/DX = 0.0 ! ! A41 A(18,19,21) 110.8147 -DE/DX = 0.0 ! ! A42 A(18,19,22) 110.7939 -DE/DX = 0.0 ! ! A43 A(20,19,21) 107.8642 -DE/DX = 0.0 ! ! A44 A(20,19,22) 107.7912 -DE/DX = 0.0 ! ! A45 A(21,19,22) 107.5791 -DE/DX = 0.0 ! ! A46 A(18,23,24) 111.5051 -DE/DX = 0.0 ! ! A47 A(18,23,25) 111.0704 -DE/DX = 0.0 ! ! A48 A(18,23,26) 110.9355 -DE/DX = 0.0 ! ! A49 A(24,23,25) 107.8533 -DE/DX = 0.0 ! ! A50 A(24,23,26) 107.7262 -DE/DX = 0.0 ! ! A51 A(25,23,26) 107.5785 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) 73.6732 -DE/DX = 0.0 ! ! D2 D(18,1,2,7) -106.0024 -DE/DX = 0.0 ! ! D3 D(28,1,2,3) -163.7696 -DE/DX = 0.0 ! ! D4 D(28,1,2,7) 16.5548 -DE/DX = 0.0 ! ! D5 D(29,1,2,3) -47.7078 -DE/DX = 0.0 ! ! D6 D(29,1,2,7) 132.6166 -DE/DX = 0.0 ! ! D7 D(2,1,18,19) 63.7852 -DE/DX = 0.0 ! ! D8 D(2,1,18,23) -172.0529 -DE/DX = 0.0 ! ! D9 D(2,1,18,27) -54.6684 -DE/DX = 0.0 ! ! D10 D(28,1,18,19) -59.208 -DE/DX = 0.0 ! ! D11 D(28,1,18,23) 64.954 -DE/DX = 0.0 ! ! D12 D(28,1,18,27) -177.6616 -DE/DX = 0.0 ! ! D13 D(29,1,18,19) -174.5248 -DE/DX = 0.0 ! ! D14 D(29,1,18,23) -50.3629 -DE/DX = 0.0 ! ! D15 D(29,1,18,27) 67.0216 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -179.3524 -DE/DX = 0.0 ! ! D17 D(1,2,3,17) 1.0487 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) 0.3345 -DE/DX = 0.0 ! ! D19 D(7,2,3,17) -179.2644 -DE/DX = 0.0 ! ! D20 D(1,2,7,6) 179.3937 -DE/DX = 0.0 ! ! D21 D(1,2,7,8) -0.7963 -DE/DX = 0.0 ! ! D22 D(3,2,7,6) -0.29 -DE/DX = 0.0 ! ! D23 D(3,2,7,8) 179.52 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) -0.1272 -DE/DX = 0.0 ! ! D25 D(2,3,4,16) -179.8158 -DE/DX = 0.0 ! ! D26 D(17,3,4,5) 179.4717 -DE/DX = 0.0 ! ! D27 D(17,3,4,16) -0.2168 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -0.1307 -DE/DX = 0.0 ! ! D29 D(3,4,5,10) -179.9052 -DE/DX = 0.0 ! ! D30 D(16,4,5,6) 179.566 -DE/DX = 0.0 ! ! D31 D(16,4,5,10) -0.2085 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) 0.1747 -DE/DX = 0.0 ! ! D33 D(4,5,6,9) -179.7064 -DE/DX = 0.0 ! ! D34 D(10,5,6,7) 179.9395 -DE/DX = 0.0 ! ! D35 D(10,5,6,9) 0.0584 -DE/DX = 0.0 ! ! D36 D(4,5,10,11) 179.7614 -DE/DX = 0.0 ! ! D37 D(4,5,10,15) -0.2559 -DE/DX = 0.0 ! ! D38 D(6,5,10,11) -0.0027 -DE/DX = 0.0 ! ! D39 D(6,5,10,15) 179.98 -DE/DX = 0.0 ! ! D40 D(5,6,7,2) 0.0384 -DE/DX = 0.0 ! ! D41 D(5,6,7,8) -179.7715 -DE/DX = 0.0 ! ! D42 D(9,6,7,2) 179.9212 -DE/DX = 0.0 ! ! D43 D(9,6,7,8) 0.1113 -DE/DX = 0.0 ! ! D44 D(5,10,11,12) 179.8833 -DE/DX = 0.0 ! ! D45 D(5,10,11,13) -59.7954 -DE/DX = 0.0 ! ! D46 D(5,10,11,14) 59.5407 -DE/DX = 0.0 ! ! D47 D(15,10,11,12) -0.0995 -DE/DX = 0.0 ! ! D48 D(15,10,11,13) 120.2217 -DE/DX = 0.0 ! ! D49 D(15,10,11,14) -120.4421 -DE/DX = 0.0 ! ! D50 D(1,18,19,20) -58.1375 -DE/DX = 0.0 ! ! D51 D(1,18,19,21) 62.2462 -DE/DX = 0.0 ! ! D52 D(1,18,19,22) -178.4142 -DE/DX = 0.0 ! ! D53 D(23,18,19,20) 178.1704 -DE/DX = 0.0 ! ! D54 D(23,18,19,21) -61.4458 -DE/DX = 0.0 ! ! D55 D(23,18,19,22) 57.8938 -DE/DX = 0.0 ! ! D56 D(27,18,19,20) 60.0228 -DE/DX = 0.0 ! ! D57 D(27,18,19,21) -179.5934 -DE/DX = 0.0 ! ! D58 D(27,18,19,22) -60.2538 -DE/DX = 0.0 ! ! D59 D(1,18,23,24) 57.881 -DE/DX = 0.0 ! ! D60 D(1,18,23,25) 178.208 -DE/DX = 0.0 ! ! D61 D(1,18,23,26) -62.1931 -DE/DX = 0.0 ! ! D62 D(19,18,23,24) -177.3202 -DE/DX = 0.0 ! ! D63 D(19,18,23,25) -56.9932 -DE/DX = 0.0 ! ! D64 D(19,18,23,26) 62.6057 -DE/DX = 0.0 ! ! D65 D(27,18,23,24) -59.1843 -DE/DX = 0.0 ! ! D66 D(27,18,23,25) 61.1427 -DE/DX = 0.0 ! ! D67 D(27,18,23,26) -179.2584 -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 0.140260D+01 0.356504D+01 0.118917D+02 x -0.874197D+00 -0.222199D+01 -0.741175D+01 y -0.275956D+00 -0.701409D+00 -0.233965D+01 z -0.106156D+01 -0.269821D+01 -0.900026D+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 0.150074D+03 0.222386D+02 0.247438D+02 aniso 0.931615D+02 0.138051D+02 0.153603D+02 xx 0.137176D+03 0.203274D+02 0.226173D+02 yx 0.842489D+01 0.124844D+01 0.138908D+01 yy 0.106003D+03 0.157080D+02 0.174776D+02 zx -0.387046D+01 -0.573543D+00 -0.638153D+00 zy 0.114065D+02 0.169027D+01 0.188068D+01 zz 0.207042D+03 0.306804D+02 0.341365D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.03162079 0.25410506 0.10387000 6 -1.79464187 0.73250468 -2.08636117 6 -0.89621243 0.66586163 -4.57578200 6 -2.48473484 1.12531761 -6.60162625 6 -5.04500018 1.66679662 -6.21241200 6 -5.95497005 1.72623965 -3.73551673 6 -4.34931885 1.26431448 -1.70829638 1 -5.09636006 1.31248079 0.19924162 1 -7.92619812 2.12987940 -3.36579477 6 -6.69034687 2.14628905 -8.46063005 6 -9.46580123 2.73107377 -8.04988625 1 -10.35365562 3.03063450 -9.87957236 1 -10.41181735 1.17468678 -7.07537709 1 -9.70102418 4.42242859 -6.88771345 8 -5.82338838 2.07104853 -10.58860075 1 -1.78581306 1.06653970 -8.52331345 1 1.07786388 0.23431079 -4.92233282 6 1.81451309 2.44476730 0.68900106 6 0.42839280 4.84535516 1.52144963 1 -0.91095235 5.49246883 0.09216489 1 -0.62218473 4.51767375 3.27367155 1 1.76549994 6.37904562 1.87347562 6 3.74553991 1.61737528 2.68151087 1 4.80610268 -0.04422078 2.06416289 1 5.10168384 3.12484300 3.07198565 1 2.81047194 1.14113043 4.46400674 1 2.84273030 2.87429375 -1.05785209 1 -1.13667434 -0.15521174 1.80468149 1 1.08312660 -1.44279417 -0.29578290 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.140260D+01 0.356504D+01 0.118917D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.140260D+01 0.356504D+01 0.118917D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.150074D+03 0.222386D+02 0.247438D+02 aniso 0.931615D+02 0.138051D+02 0.153603D+02 xx 0.167999D+03 0.248949D+02 0.276993D+02 yx -0.107824D+02 -0.159779D+01 -0.177778D+01 yy 0.104420D+03 0.154735D+02 0.172166D+02 zx 0.343840D+02 0.509519D+01 0.566916D+01 zy -0.270158D+01 -0.400333D+00 -0.445431D+00 zz 0.177802D+03 0.263475D+02 0.293155D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C12H16O1\BESSELMAN\07-A ug-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C12H16O 4′-isobutylacetophenone\\0,1\C,-0.0379059418 ,-0.1411502148,-0.0047158283\C,-0.024513148,-0.0955786156,1.5037794644 \C,1.1643918986,0.1649087054,2.197554809\C,1.1947895615,0.1967237717,3 .5806861562\C,0.0311590144,-0.0294578577,4.3256064763\C,-1.1586373816, 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WHEN IT COMES TO CASH FLOW, IT SEEMS LIKE THE TIDE IS ALWAYS GOING OUT. Job cpu time: 0 days 2 hours 19 minutes 13.8 seconds. Elapsed time: 0 days 2 hours 19 minutes 48.4 seconds. File lengths (MBytes): RWF= 461 Int= 0 D2E= 0 Chk= 20 Scr= 1 Normal termination of Gaussian 16 at Wed Aug 7 00:16:00 2024.