Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556341/Gau-16170.inp" -scrdir="/scratch/webmo-13362/556341/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 16171. 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 24-Dec-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb --------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) 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=1,6=6,7=1,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 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=1,6=6,7=1,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 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; -------------------------- C8H17O(+1) tertiary cation -------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C O 1 B1 H 2 B2 1 A1 C 2 B3 1 A2 3 D1 0 C 4 B4 2 A3 1 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 5 B8 6 A7 1 D6 0 H 5 B9 6 A8 1 D7 0 C 4 B10 5 A9 6 D8 0 H 11 B11 4 A10 5 D9 0 H 11 B12 4 A11 5 D10 0 H 11 B13 4 A12 5 D11 0 C 4 B14 5 A13 6 D12 0 H 15 B15 4 A14 5 D13 0 H 15 B16 4 A15 5 D14 0 H 15 B17 4 A16 5 D15 0 C 1 B18 2 A17 3 D16 0 H 19 B19 1 A18 2 D17 0 H 19 B20 1 A19 2 D18 0 H 19 B21 1 A20 2 D19 0 C 1 B22 2 A21 3 D20 0 H 23 B23 1 A22 2 D21 0 H 23 B24 1 A23 2 D22 0 H 23 B25 1 A24 2 D23 0 Variables: B1 1.5044 B2 1.05195 B3 1.50469 B4 1.54062 B5 1.54042 B6 1.11467 B7 1.11521 B8 1.11521 B9 1.11467 B10 1.53289 B11 1.11379 B12 1.11326 B13 1.11295 B14 1.53171 B15 1.11385 B16 1.11348 B17 1.11336 B18 1.53135 B19 1.11332 B20 1.11381 B21 1.11345 B22 1.53319 B23 1.11325 B24 1.11294 B25 1.11376 A1 122.51648 A2 114.09968 A3 101.79915 A4 101.61442 A5 109.71184 A6 112.71607 A7 112.59614 A8 108.65051 A9 112.06612 A10 111.41836 A11 110.39582 A12 110.70751 A13 112.38231 A14 111.11194 A15 110.4855 A16 110.79772 A17 110.10834 A18 110.71675 A19 111.15229 A20 110.43769 A21 108.46435 A22 110.52394 A23 110.75519 A24 111.35559 D1 -170.18305 D2 9.36536 D3 -178.22761 D4 88.78757 D5 -151.26792 D6 158.61158 D7 -82.30048 D8 88.22646 D9 64.62964 D10 -174.86293 D11 -56.28612 D12 -145.15776 D13 -60.25418 D14 60.40983 D15 179.16789 D16 -58.85325 D17 66.34186 D18 -173.00863 D19 -52.27564 D20 63.57808 D21 -63.98727 D22 54.71787 D23 175.57775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5044 estimate D2E/DX2 ! ! R2 R(1,6) 1.5404 estimate D2E/DX2 ! ! R3 R(1,19) 1.5314 estimate D2E/DX2 ! ! R4 R(1,23) 1.5332 estimate D2E/DX2 ! ! R5 R(2,3) 1.0519 estimate D2E/DX2 ! ! R6 R(2,4) 1.5047 estimate D2E/DX2 ! ! R7 R(4,5) 1.5406 estimate D2E/DX2 ! ! R8 R(4,11) 1.5329 estimate D2E/DX2 ! ! R9 R(4,15) 1.5317 estimate D2E/DX2 ! ! R10 R(5,6) 1.5376 estimate D2E/DX2 ! ! R11 R(5,9) 1.1152 estimate D2E/DX2 ! ! R12 R(5,10) 1.1147 estimate D2E/DX2 ! ! R13 R(6,7) 1.1147 estimate D2E/DX2 ! ! R14 R(6,8) 1.1152 estimate D2E/DX2 ! ! R15 R(11,12) 1.1138 estimate D2E/DX2 ! ! R16 R(11,13) 1.1133 estimate D2E/DX2 ! ! R17 R(11,14) 1.1129 estimate D2E/DX2 ! ! R18 R(15,16) 1.1139 estimate D2E/DX2 ! ! R19 R(15,17) 1.1135 estimate D2E/DX2 ! ! R20 R(15,18) 1.1134 estimate D2E/DX2 ! ! R21 R(19,20) 1.1133 estimate D2E/DX2 ! ! R22 R(19,21) 1.1138 estimate D2E/DX2 ! ! R23 R(19,22) 1.1134 estimate D2E/DX2 ! ! R24 R(23,24) 1.1133 estimate D2E/DX2 ! ! R25 R(23,25) 1.1129 estimate D2E/DX2 ! ! R26 R(23,26) 1.1138 estimate D2E/DX2 ! ! A1 A(2,1,6) 101.6144 estimate D2E/DX2 ! ! A2 A(2,1,19) 110.1083 estimate D2E/DX2 ! ! A3 A(2,1,23) 108.4643 estimate D2E/DX2 ! ! A4 A(6,1,19) 112.4557 estimate D2E/DX2 ! ! A5 A(6,1,23) 112.0369 estimate D2E/DX2 ! ! A6 A(19,1,23) 111.6409 estimate D2E/DX2 ! ! A7 A(1,2,3) 122.5165 estimate D2E/DX2 ! ! A8 A(1,2,4) 114.0997 estimate D2E/DX2 ! ! A9 A(3,2,4) 122.6138 estimate D2E/DX2 ! ! A10 A(2,4,5) 101.7991 estimate D2E/DX2 ! ! A11 A(2,4,11) 107.8281 estimate D2E/DX2 ! ! A12 A(2,4,15) 110.6592 estimate D2E/DX2 ! ! A13 A(5,4,11) 112.0661 estimate D2E/DX2 ! ! A14 A(5,4,15) 112.3823 estimate D2E/DX2 ! ! A15 A(11,4,15) 111.5962 estimate D2E/DX2 ! ! A16 A(4,5,6) 105.484 estimate D2E/DX2 ! ! A17 A(4,5,9) 112.689 estimate D2E/DX2 ! ! A18 A(4,5,10) 109.7562 estimate D2E/DX2 ! ! A19 A(6,5,9) 112.5961 estimate D2E/DX2 ! ! A20 A(6,5,10) 108.6505 estimate D2E/DX2 ! ! A21 A(9,5,10) 107.601 estimate D2E/DX2 ! ! A22 A(1,6,5) 105.4343 estimate D2E/DX2 ! ! A23 A(1,6,7) 109.7118 estimate D2E/DX2 ! ! A24 A(1,6,8) 112.7161 estimate D2E/DX2 ! ! A25 A(5,6,7) 108.6282 estimate D2E/DX2 ! ! A26 A(5,6,8) 112.6304 estimate D2E/DX2 ! ! A27 A(7,6,8) 107.6505 estimate D2E/DX2 ! ! A28 A(4,11,12) 111.4184 estimate D2E/DX2 ! ! A29 A(4,11,13) 110.3958 estimate D2E/DX2 ! ! A30 A(4,11,14) 110.7075 estimate D2E/DX2 ! ! A31 A(12,11,13) 108.403 estimate D2E/DX2 ! ! A32 A(12,11,14) 108.5584 estimate D2E/DX2 ! ! A33 A(13,11,14) 107.2267 estimate D2E/DX2 ! ! A34 A(4,15,16) 111.1119 estimate D2E/DX2 ! ! A35 A(4,15,17) 110.4855 estimate D2E/DX2 ! ! A36 A(4,15,18) 110.7977 estimate D2E/DX2 ! ! A37 A(16,15,17) 108.6404 estimate D2E/DX2 ! ! A38 A(16,15,18) 108.406 estimate D2E/DX2 ! ! A39 A(17,15,18) 107.2809 estimate D2E/DX2 ! ! A40 A(1,19,20) 110.7167 estimate D2E/DX2 ! ! A41 A(1,19,21) 111.1523 estimate D2E/DX2 ! ! A42 A(1,19,22) 110.4377 estimate D2E/DX2 ! ! A43 A(20,19,21) 108.4844 estimate D2E/DX2 ! ! A44 A(20,19,22) 107.2335 estimate D2E/DX2 ! ! A45 A(21,19,22) 108.6993 estimate D2E/DX2 ! ! A46 A(1,23,24) 110.5239 estimate D2E/DX2 ! ! A47 A(1,23,25) 110.7552 estimate D2E/DX2 ! ! A48 A(1,23,26) 111.3556 estimate D2E/DX2 ! ! A49 A(24,23,25) 107.2403 estimate D2E/DX2 ! ! A50 A(24,23,26) 108.3102 estimate D2E/DX2 ! ! A51 A(25,23,26) 108.5221 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -178.2276 estimate D2E/DX2 ! ! D2 D(6,1,2,4) 11.5893 estimate D2E/DX2 ! ! D3 D(19,1,2,3) -58.8532 estimate D2E/DX2 ! ! D4 D(19,1,2,4) 130.9637 estimate D2E/DX2 ! ! D5 D(23,1,2,3) 63.5781 estimate D2E/DX2 ! ! D6 D(23,1,2,4) -106.605 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -28.0153 estimate D2E/DX2 ! ! D8 D(2,1,6,7) 88.7876 estimate D2E/DX2 ! ! D9 D(2,1,6,8) -151.2679 estimate D2E/DX2 ! ! D10 D(19,1,6,5) -145.7079 estimate D2E/DX2 ! ! D11 D(19,1,6,7) -28.905 estimate D2E/DX2 ! ! D12 D(19,1,6,8) 91.0395 estimate D2E/DX2 ! ! D13 D(23,1,6,5) 87.5801 estimate D2E/DX2 ! ! D14 D(23,1,6,7) -155.617 estimate D2E/DX2 ! ! D15 D(23,1,6,8) -35.6725 estimate D2E/DX2 ! ! D16 D(2,1,19,20) 66.3419 estimate D2E/DX2 ! ! D17 D(2,1,19,21) -173.0086 estimate D2E/DX2 ! ! D18 D(2,1,19,22) -52.2756 estimate D2E/DX2 ! ! D19 D(6,1,19,20) 178.8801 estimate D2E/DX2 ! ! D20 D(6,1,19,21) -60.4704 estimate D2E/DX2 ! ! D21 D(6,1,19,22) 60.2626 estimate D2E/DX2 ! ! D22 D(23,1,19,20) -54.1959 estimate D2E/DX2 ! ! D23 D(23,1,19,21) 66.4536 estimate D2E/DX2 ! ! D24 D(23,1,19,22) -172.8134 estimate D2E/DX2 ! ! D25 D(2,1,23,24) -63.9873 estimate D2E/DX2 ! ! D26 D(2,1,23,25) 54.7179 estimate D2E/DX2 ! ! D27 D(2,1,23,26) 175.5778 estimate D2E/DX2 ! ! D28 D(6,1,23,24) -175.3416 estimate D2E/DX2 ! ! D29 D(6,1,23,25) -56.6365 estimate D2E/DX2 ! ! D30 D(6,1,23,26) 64.2234 estimate D2E/DX2 ! ! D31 D(19,1,23,24) 57.5074 estimate D2E/DX2 ! ! D32 D(19,1,23,25) 176.2125 estimate D2E/DX2 ! ! D33 D(19,1,23,26) -62.9276 estimate D2E/DX2 ! ! D34 D(1,2,4,5) 9.3654 estimate D2E/DX2 ! ! D35 D(1,2,4,11) -108.6902 estimate D2E/DX2 ! ! D36 D(1,2,4,15) 129.0024 estimate D2E/DX2 ! ! D37 D(3,2,4,5) -160.8069 estimate D2E/DX2 ! ! D38 D(3,2,4,11) 81.1376 estimate D2E/DX2 ! ! D39 D(3,2,4,15) -41.1699 estimate D2E/DX2 ! ! D40 D(2,4,5,6) -26.7453 estimate D2E/DX2 ! ! D41 D(2,4,5,9) -149.9729 estimate D2E/DX2 ! ! D42 D(2,4,5,10) 90.1324 estimate D2E/DX2 ! ! D43 D(11,4,5,6) 88.2265 estimate D2E/DX2 ! ! D44 D(11,4,5,9) -35.0011 estimate D2E/DX2 ! ! D45 D(11,4,5,10) -154.8958 estimate D2E/DX2 ! ! D46 D(15,4,5,6) -145.1578 estimate D2E/DX2 ! ! D47 D(15,4,5,9) 91.6147 estimate D2E/DX2 ! ! D48 D(15,4,5,10) -28.28 estimate D2E/DX2 ! ! D49 D(2,4,11,12) 175.8615 estimate D2E/DX2 ! ! D50 D(2,4,11,13) -63.6311 estimate D2E/DX2 ! ! D51 D(2,4,11,14) 54.9457 estimate D2E/DX2 ! ! D52 D(5,4,11,12) 64.6296 estimate D2E/DX2 ! ! D53 D(5,4,11,13) -174.8629 estimate D2E/DX2 ! ! D54 D(5,4,11,14) -56.2861 estimate D2E/DX2 ! ! D55 D(15,4,11,12) -62.4101 estimate D2E/DX2 ! ! D56 D(15,4,11,13) 58.0974 estimate D2E/DX2 ! ! D57 D(15,4,11,14) 176.6742 estimate D2E/DX2 ! ! D58 D(2,4,15,16) -173.3092 estimate D2E/DX2 ! ! D59 D(2,4,15,17) -52.6451 estimate D2E/DX2 ! ! D60 D(2,4,15,18) 66.1129 estimate D2E/DX2 ! ! D61 D(5,4,15,16) -60.2542 estimate D2E/DX2 ! ! D62 D(5,4,15,17) 60.4098 estimate D2E/DX2 ! ! D63 D(5,4,15,18) 179.1679 estimate D2E/DX2 ! ! D64 D(11,4,15,16) 66.6138 estimate D2E/DX2 ! ! D65 D(11,4,15,17) -172.7222 estimate D2E/DX2 ! ! D66 D(11,4,15,18) -53.9641 estimate D2E/DX2 ! ! D67 D(4,5,6,1) 35.3249 estimate D2E/DX2 ! ! D68 D(4,5,6,7) -82.2119 estimate D2E/DX2 ! ! D69 D(4,5,6,8) 158.6321 estimate D2E/DX2 ! ! D70 D(9,5,6,1) 158.6116 estimate D2E/DX2 ! ! D71 D(9,5,6,7) 41.0747 estimate D2E/DX2 ! ! D72 D(9,5,6,8) -78.0813 estimate D2E/DX2 ! ! D73 D(10,5,6,1) -82.3005 estimate D2E/DX2 ! ! D74 D(10,5,6,7) 160.1627 estimate D2E/DX2 ! ! D75 D(10,5,6,8) 41.0067 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= 156 maximum allowed number of steps= 156. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.504400 3 1 0 0.887041 0.000000 2.069866 4 6 0 -1.353427 -0.234190 2.118804 5 6 0 -2.193621 -0.628626 0.889169 6 6 0 -1.508155 0.046668 -0.310124 7 1 0 -1.848267 1.106810 -0.364066 8 1 0 -1.763567 -0.440175 -1.280397 9 1 0 -3.265618 -0.338016 0.989469 10 1 0 -2.155886 -1.733379 0.745693 11 6 0 -1.823101 1.087411 2.737305 12 1 0 -2.855544 1.000943 3.146089 13 1 0 -1.142359 1.392635 3.563601 14 1 0 -1.809015 1.903141 1.980308 15 6 0 -1.286686 -1.352969 3.162837 16 1 0 -2.303080 -1.615076 3.535541 17 1 0 -0.821207 -2.265655 2.726760 18 1 0 -0.661949 -1.046035 4.031788 19 6 0 0.743783 1.230712 -0.526473 20 1 0 1.825694 1.176835 -0.269479 21 1 0 0.647441 1.315751 -1.632850 22 1 0 0.339854 2.157871 -0.060664 23 6 0 0.647114 -1.302352 -0.485583 24 1 0 1.715390 -1.346652 -0.175488 25 1 0 0.137487 -2.185896 -0.040323 26 1 0 0.600921 -1.389128 -1.594992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.504400 0.000000 3 H 2.251930 1.051948 0.000000 4 C 2.525062 1.504693 2.253206 0.000000 5 C 2.449034 2.363399 3.358526 1.540620 0.000000 6 C 1.540418 2.359916 3.376906 2.450003 1.537592 7 H 2.184871 2.851716 3.825045 2.864924 2.168318 8 H 2.223363 3.325510 4.294618 3.430046 2.219792 9 H 3.428930 3.323201 4.304195 2.223208 1.115209 10 H 2.865050 2.868464 3.743988 2.185622 1.114670 11 C 3.463957 2.454835 2.995465 1.532895 2.549054 12 H 4.365077 3.442552 4.020832 2.199369 2.861350 13 H 3.992953 2.735823 2.879088 2.185989 3.513295 14 H 3.288784 2.668514 3.301316 2.189731 2.783586 15 C 3.672822 2.497299 2.783918 1.531706 2.552796 16 H 4.518041 3.469608 3.864395 2.194500 2.826366 17 H 3.639065 2.702173 2.912527 2.186257 2.817822 18 H 4.217544 2.814259 2.709741 2.190146 3.520838 19 C 1.531352 2.488435 2.876830 3.679908 3.753602 20 H 2.188771 2.804415 2.781824 4.219206 4.555990 21 H 2.194671 3.463050 3.936841 4.525560 4.267647 22 H 2.185312 2.687254 3.081392 3.652292 3.883973 23 C 1.533190 2.464734 2.878196 3.453400 3.227016 24 H 2.187882 2.752827 2.746133 3.989860 4.114538 25 H 2.190586 2.680151 3.129356 3.270139 2.953491 26 H 2.198814 3.449204 3.929723 4.352659 3.815611 6 7 8 9 10 6 C 0.000000 7 H 1.114668 0.000000 8 H 1.115205 1.800000 0.000000 9 H 2.219369 2.434843 2.723763 0.000000 10 H 2.168611 3.064779 2.435433 1.799436 0.000000 11 C 3.235608 3.101534 4.298720 2.677242 3.469023 12 H 3.830340 3.653355 4.781528 2.571377 3.705123 13 H 4.117181 4.000822 5.216265 3.758928 4.328950 14 H 2.963627 2.476242 4.015644 2.850655 3.856017 15 C 3.750932 4.336465 4.561024 3.109635 2.596691 16 H 4.264086 4.777284 4.986454 3.006633 2.796231 17 H 3.878324 4.688451 4.503079 3.564985 2.447307 18 H 4.556562 5.036429 5.458932 4.066458 3.674603 19 C 2.553428 2.600087 3.105974 4.564459 4.337318 20 H 3.520437 3.675845 4.064415 5.459045 5.035167 21 H 2.829624 2.807495 3.003408 4.992347 4.776328 22 H 2.816833 2.446356 3.558367 4.509064 4.692628 23 C 2.548692 3.470700 2.680758 4.291293 3.091705 24 H 3.514358 4.330668 3.761073 5.213915 3.998114 25 H 2.786624 3.858748 2.863447 4.007025 2.466202 26 H 2.856677 3.707210 2.567155 4.768060 3.632810 11 12 13 14 15 11 C 0.000000 12 H 1.113786 0.000000 13 H 1.113255 1.806307 0.000000 14 H 1.112950 1.807824 1.792167 0.000000 15 C 2.534615 2.828869 2.778450 3.503348 0.000000 16 H 2.858495 2.701934 3.224033 3.878233 1.113851 17 H 3.499565 3.871050 3.766501 4.348771 1.113477 18 H 2.752372 3.128329 2.529250 3.771202 1.113364 19 C 4.154718 5.147394 4.506935 3.640453 4.940569 20 H 4.728896 5.797502 4.852671 4.335916 5.278978 21 H 5.025333 5.933655 5.496581 4.408414 5.819066 22 H 3.694982 4.672506 3.989717 2.974575 5.036128 23 C 4.711682 5.546425 5.182767 4.731636 4.129542 24 H 5.189407 6.118620 5.445292 5.256428 4.489645 25 H 4.719498 5.409935 5.237572 4.959036 3.603092 26 H 5.547786 6.335412 6.114599 5.424905 5.118721 16 17 18 19 20 16 H 0.000000 17 H 1.809234 0.000000 18 H 1.806482 1.793303 0.000000 19 C 5.820811 5.025664 5.285585 0.000000 20 H 6.270543 5.275819 5.443383 1.113319 0.000000 21 H 6.633821 5.830059 6.275401 1.113815 1.807307 22 H 5.844049 5.355873 5.293088 1.113446 1.792695 23 C 4.997087 3.661020 4.710201 2.535238 2.753565 24 H 5.476484 3.962566 4.841826 2.776691 2.527645 25 H 4.366807 2.929539 4.303541 3.503876 3.769683 26 H 5.899715 4.633388 5.776955 2.832967 3.137072 21 22 23 24 25 21 H 0.000000 22 H 1.809847 0.000000 23 C 2.858441 3.499730 0.000000 24 H 3.217578 3.766558 1.113254 0.000000 25 H 3.880428 4.348525 1.112936 1.792311 0.000000 26 H 2.705543 3.873438 1.113755 1.805225 1.807376 26 26 H 0.000000 Stoichiometry C8H17O(1+) Framework group C1[X(C8H17O)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.262936 -0.003366 -0.061211 2 8 0 0.000711 -0.004380 -0.879750 3 1 0 0.002152 0.142236 -1.921430 4 6 0 -1.262121 0.001874 -0.061631 5 6 0 -0.716962 0.252453 1.357355 6 6 0 0.718275 -0.299104 1.349027 7 1 0 0.677250 -1.400913 1.512795 8 1 0 1.351165 0.139336 2.155812 9 1 0 -1.349855 -0.211854 2.149539 10 1 0 -0.676565 1.348281 1.557399 11 6 0 -1.913129 -1.379703 -0.192784 12 1 0 -2.817837 -1.465798 0.451118 13 1 0 -2.213514 -1.568454 -1.247999 14 1 0 -1.196429 -2.181309 0.094316 15 6 0 -2.203782 1.115540 -0.529763 16 1 0 -3.085543 1.205340 0.144847 17 1 0 -1.670985 2.093038 -0.551102 18 1 0 -2.569846 0.915793 -1.562080 19 6 0 2.215337 -1.093450 -0.560899 20 1 0 2.575249 -0.861202 -1.588519 21 1 0 3.099641 -1.192532 0.109006 22 1 0 1.691927 -2.075040 -0.608675 23 6 0 1.899362 1.388544 -0.151876 24 1 0 2.208274 1.609052 -1.198434 25 1 0 1.172215 2.175117 0.150094 26 1 0 2.797526 1.467213 0.502007 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4707568 1.2096111 1.1493403 Standard basis: 6-31G(d) (6D, 7F) There are 169 symmetry adapted cartesian basis functions of A symmetry. There are 169 symmetry adapted basis functions of A symmetry. 169 basis functions, 320 primitive gaussians, 169 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 522.9253145115 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 26. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 169 RedAO= T EigKep= 2.76D-03 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Inv3: Mode=1 IEnd= 8751792. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 1708. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1690 162. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 1708. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1270 1145. Error on total polarization charges = 0.00813 SCF Done: E(RB3LYP) = -390.127789932 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0115 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.29194 -10.30292 -10.30290 -10.21754 -10.21724 Alpha occ. eigenvalues -- -10.20700 -10.20583 -10.20474 -10.20372 -1.14433 Alpha occ. eigenvalues -- -0.84978 -0.84590 -0.75226 -0.71681 -0.70800 Alpha occ. eigenvalues -- -0.65925 -0.65824 -0.63092 -0.53124 -0.51678 Alpha occ. eigenvalues -- -0.48751 -0.46989 -0.46360 -0.44668 -0.44004 Alpha occ. eigenvalues -- -0.43683 -0.41865 -0.40837 -0.40387 -0.39527 Alpha occ. eigenvalues -- -0.38815 -0.37593 -0.35662 -0.35408 -0.34512 Alpha occ. eigenvalues -- -0.34211 Alpha virt. eigenvalues -- -0.01330 0.05192 0.07044 0.07355 0.09199 Alpha virt. eigenvalues -- 0.09521 0.11992 0.12397 0.12848 0.14087 Alpha virt. eigenvalues -- 0.15262 0.15450 0.15686 0.15989 0.16943 Alpha virt. eigenvalues -- 0.17713 0.18431 0.19886 0.20032 0.20751 Alpha virt. eigenvalues -- 0.21175 0.21760 0.22746 0.25022 0.26002 Alpha virt. eigenvalues -- 0.27029 0.47312 0.47681 0.48543 0.49355 Alpha virt. eigenvalues -- 0.49716 0.51994 0.52847 0.55267 0.55516 Alpha virt. eigenvalues -- 0.57353 0.60243 0.61207 0.62620 0.66096 Alpha virt. eigenvalues -- 0.66417 0.67006 0.71230 0.71781 0.73971 Alpha virt. eigenvalues -- 0.75667 0.77244 0.78454 0.80681 0.82437 Alpha virt. eigenvalues -- 0.83452 0.84162 0.84823 0.87424 0.87796 Alpha virt. eigenvalues -- 0.87990 0.88477 0.89364 0.89634 0.90682 Alpha virt. eigenvalues -- 0.92381 0.93109 0.94604 0.94648 0.96089 Alpha virt. eigenvalues -- 0.98128 0.99268 1.02141 1.04214 1.09635 Alpha virt. eigenvalues -- 1.23191 1.24142 1.29271 1.31532 1.34595 Alpha virt. eigenvalues -- 1.41691 1.46370 1.49829 1.51813 1.63821 Alpha virt. eigenvalues -- 1.64268 1.66212 1.70417 1.74213 1.75342 Alpha virt. eigenvalues -- 1.77766 1.78037 1.80429 1.80984 1.84345 Alpha virt. eigenvalues -- 1.85357 1.88526 1.92093 1.95503 1.99819 Alpha virt. eigenvalues -- 2.02706 2.03911 2.05732 2.07822 2.09875 Alpha virt. eigenvalues -- 2.11710 2.13265 2.17157 2.17904 2.19789 Alpha virt. eigenvalues -- 2.21446 2.22429 2.23037 2.24064 2.26625 Alpha virt. eigenvalues -- 2.28258 2.28760 2.42713 2.44226 2.49629 Alpha virt. eigenvalues -- 2.53473 2.60090 2.60489 2.67103 2.68982 Alpha virt. eigenvalues -- 2.69868 2.74244 2.84016 2.89754 3.92003 Alpha virt. eigenvalues -- 4.14337 4.15318 4.26991 4.27271 4.29972 Alpha virt. eigenvalues -- 4.46678 4.63432 4.66470 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.715636 0.117540 -0.009041 -0.039169 -0.040708 0.376251 2 O 0.117540 8.365255 0.229471 0.116687 -0.039737 -0.040771 3 H -0.009041 0.229471 0.254670 -0.009459 0.003116 0.003239 4 C -0.039169 0.116687 -0.009459 4.714430 0.376780 -0.040378 5 C -0.040708 -0.039737 0.003116 0.376780 5.129063 0.321332 6 C 0.376251 -0.040771 0.003239 -0.040378 0.321332 5.130274 7 H -0.037220 0.000310 -0.000175 -0.001730 -0.036587 0.372599 8 H -0.028242 0.002207 -0.000052 0.004049 -0.022330 0.374811 9 H 0.004089 0.002225 -0.000049 -0.028570 0.374886 -0.022601 10 H -0.001764 0.000487 -0.000186 -0.037459 0.372708 -0.036592 11 C 0.000921 -0.046506 0.000745 0.389877 -0.062811 -0.002691 12 H -0.000036 0.002705 -0.000087 -0.024017 -0.002683 0.000196 13 H -0.000120 -0.000840 0.001025 -0.025461 0.004773 -0.000212 14 H 0.000645 -0.001135 -0.000104 -0.026875 -0.005552 0.001361 15 C 0.002608 -0.034456 0.000001 0.394895 -0.053489 0.003900 16 H -0.000050 0.002379 -0.000078 -0.022557 -0.003519 0.000132 17 H -0.000013 -0.000527 0.000283 -0.025926 -0.006016 -0.000015 18 H -0.000120 -0.001720 0.001752 -0.027733 0.004792 -0.000196 19 C 0.395895 -0.037011 0.000288 0.002769 0.003885 -0.054483 20 H -0.027343 -0.001584 0.001482 -0.000122 -0.000197 0.004751 21 H -0.023070 0.002421 -0.000089 -0.000053 0.000135 -0.003267 22 H -0.025401 -0.000328 0.000015 -0.000015 -0.000004 -0.005899 23 C 0.388855 -0.044309 -0.000099 0.000712 -0.002618 -0.061426 24 H -0.025836 -0.001177 0.001714 -0.000125 -0.000216 0.004781 25 H -0.027179 -0.001188 -0.000065 0.000686 0.001382 -0.005660 26 H -0.023508 0.002683 -0.000074 -0.000030 0.000196 -0.003050 7 8 9 10 11 12 1 C -0.037220 -0.028242 0.004089 -0.001764 0.000921 -0.000036 2 O 0.000310 0.002207 0.002225 0.000487 -0.046506 0.002705 3 H -0.000175 -0.000052 -0.000049 -0.000186 0.000745 -0.000087 4 C -0.001730 0.004049 -0.028570 -0.037459 0.389877 -0.024017 5 C -0.036587 -0.022330 0.374886 0.372708 -0.062811 -0.002683 6 C 0.372599 0.374811 -0.022601 -0.036592 -0.002691 0.000196 7 H 0.542487 -0.027015 -0.005735 0.004531 0.001365 0.000069 8 H -0.027015 0.502422 0.000125 -0.005755 -0.000000 -0.000007 9 H -0.005735 0.000125 0.503298 -0.027054 -0.003686 0.001341 10 H 0.004531 -0.005755 -0.027054 0.543032 0.004931 -0.000000 11 C 0.001365 -0.000000 -0.003686 0.004931 5.153678 0.364966 12 H 0.000069 -0.000007 0.001341 -0.000000 0.364966 0.512940 13 H -0.000083 0.000003 0.000144 -0.000149 0.363650 -0.022611 14 H 0.002443 -0.000029 0.000352 -0.000007 0.364834 -0.022351 15 C 0.000011 -0.000126 0.001247 -0.005839 -0.070492 -0.000952 16 H -0.000006 -0.000002 0.000439 0.000169 -0.000268 0.000660 17 H -0.000002 -0.000008 -0.000000 0.004056 0.004924 -0.000017 18 H 0.000006 0.000002 -0.000112 0.000164 -0.005360 0.000044 19 C -0.005811 0.001344 -0.000119 0.000006 -0.000290 0.000004 20 H 0.000159 -0.000109 0.000002 0.000006 0.000013 -0.000000 21 H 0.000145 0.000390 -0.000002 -0.000006 -0.000000 -0.000000 22 H 0.004100 -0.000009 -0.000009 -0.000002 0.000115 0.000006 23 C 0.004925 -0.004093 -0.000006 0.001342 0.000029 0.000004 24 H -0.000147 0.000144 0.000003 -0.000080 -0.000002 -0.000000 25 H -0.000010 0.000348 -0.000026 0.002441 0.000020 0.000000 26 H 0.000010 0.001488 -0.000006 0.000080 0.000004 -0.000000 13 14 15 16 17 18 1 C -0.000120 0.000645 0.002608 -0.000050 -0.000013 -0.000120 2 O -0.000840 -0.001135 -0.034456 0.002379 -0.000527 -0.001720 3 H 0.001025 -0.000104 0.000001 -0.000078 0.000283 0.001752 4 C -0.025461 -0.026875 0.394895 -0.022557 -0.025926 -0.027733 5 C 0.004773 -0.005552 -0.053489 -0.003519 -0.006016 0.004792 6 C -0.000212 0.001361 0.003900 0.000132 -0.000015 -0.000196 7 H -0.000083 0.002443 0.000011 -0.000006 -0.000002 0.000006 8 H 0.000003 -0.000029 -0.000126 -0.000002 -0.000008 0.000002 9 H 0.000144 0.000352 0.001247 0.000439 -0.000000 -0.000112 10 H -0.000149 -0.000007 -0.005839 0.000169 0.004056 0.000164 11 C 0.363650 0.364834 -0.070492 -0.000268 0.004924 -0.005360 12 H -0.022611 -0.022351 -0.000952 0.000660 -0.000017 0.000044 13 H 0.532258 -0.027168 -0.005422 -0.000041 -0.000049 0.003945 14 H -0.027168 0.532355 0.004775 -0.000023 -0.000166 -0.000021 15 C -0.005422 0.004775 5.148981 0.366872 0.361643 0.364287 16 H -0.000041 -0.000023 0.366872 0.501696 -0.020727 -0.023279 17 H -0.000049 -0.000166 0.361643 -0.020727 0.529081 -0.027962 18 H 0.003945 -0.000021 0.364287 -0.023279 -0.027962 0.533355 19 C 0.000026 -0.000245 -0.000099 0.000002 -0.000001 -0.000001 20 H -0.000000 -0.000004 -0.000001 0.000000 0.000000 0.000000 21 H 0.000000 0.000011 0.000002 -0.000000 -0.000000 0.000000 22 H 0.000010 0.000927 -0.000000 -0.000000 -0.000001 0.000000 23 C -0.000002 0.000021 -0.000274 0.000000 0.000138 0.000014 24 H -0.000000 -0.000000 0.000026 0.000000 0.000008 -0.000001 25 H -0.000000 -0.000003 -0.000244 0.000013 0.001040 -0.000005 26 H -0.000000 0.000000 0.000004 -0.000000 0.000007 -0.000000 19 20 21 22 23 24 1 C 0.395895 -0.027343 -0.023070 -0.025401 0.388855 -0.025836 2 O -0.037011 -0.001584 0.002421 -0.000328 -0.044309 -0.001177 3 H 0.000288 0.001482 -0.000089 0.000015 -0.000099 0.001714 4 C 0.002769 -0.000122 -0.000053 -0.000015 0.000712 -0.000125 5 C 0.003885 -0.000197 0.000135 -0.000004 -0.002618 -0.000216 6 C -0.054483 0.004751 -0.003267 -0.005899 -0.061426 0.004781 7 H -0.005811 0.000159 0.000145 0.004100 0.004925 -0.000147 8 H 0.001344 -0.000109 0.000390 -0.000009 -0.004093 0.000144 9 H -0.000119 0.000002 -0.000002 -0.000009 -0.000006 0.000003 10 H 0.000006 0.000006 -0.000006 -0.000002 0.001342 -0.000080 11 C -0.000290 0.000013 -0.000000 0.000115 0.000029 -0.000002 12 H 0.000004 -0.000000 -0.000000 0.000006 0.000004 -0.000000 13 H 0.000026 -0.000000 0.000000 0.000010 -0.000002 -0.000000 14 H -0.000245 -0.000004 0.000011 0.000927 0.000021 -0.000000 15 C -0.000099 -0.000001 0.000002 -0.000000 -0.000274 0.000026 16 H 0.000002 0.000000 -0.000000 -0.000000 0.000000 0.000000 17 H -0.000001 0.000000 -0.000000 -0.000001 0.000138 0.000008 18 H -0.000001 0.000000 0.000000 0.000000 0.000014 -0.000001 19 C 5.143279 0.364345 0.366533 0.361733 -0.070958 -0.005544 20 H 0.364345 0.534362 -0.023463 -0.027571 -0.005251 0.003937 21 H 0.366533 -0.023463 0.505391 -0.021117 -0.000256 -0.000023 22 H 0.361733 -0.027571 -0.021117 0.529544 0.004901 -0.000043 23 C -0.070958 -0.005251 -0.000256 0.004901 5.158949 0.363929 24 H -0.005544 0.003937 -0.000023 -0.000043 0.363929 0.531581 25 H 0.004782 -0.000023 -0.000024 -0.000165 0.364675 -0.027505 26 H -0.000776 0.000013 0.000639 -0.000021 0.365026 -0.022479 25 26 1 C -0.027179 -0.023508 2 O -0.001188 0.002683 3 H -0.000065 -0.000074 4 C 0.000686 -0.000030 5 C 0.001382 0.000196 6 C -0.005660 -0.003050 7 H -0.000010 0.000010 8 H 0.000348 0.001488 9 H -0.000026 -0.000006 10 H 0.002441 0.000080 11 C 0.000020 0.000004 12 H 0.000000 -0.000000 13 H -0.000000 -0.000000 14 H -0.000003 0.000000 15 C -0.000244 0.000004 16 H 0.000013 -0.000000 17 H 0.001040 0.000007 18 H -0.000005 -0.000000 19 C 0.004782 -0.000776 20 H -0.000023 0.000013 21 H -0.000024 0.000639 22 H -0.000165 -0.000021 23 C 0.364675 0.365026 24 H -0.027505 -0.022479 25 H 0.531688 -0.021974 26 H -0.021974 0.509893 Mulliken charges: 1 1 C 0.306379 2 O -0.593080 3 H 0.521755 4 C 0.308795 5 C -0.316580 6 C -0.316386 7 H 0.181360 8 H 0.200443 9 H 0.199826 10 H 0.180942 11 C -0.457965 12 H 0.189824 13 H 0.176325 14 H 0.175958 15 C -0.477857 16 H 0.198188 17 H 0.180248 18 H 0.178147 19 C -0.469554 20 H 0.176595 21 H 0.195703 22 H 0.179235 23 C -0.464230 24 H 0.177057 25 H 0.176997 26 H 0.191875 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.306379 2 O -0.071325 4 C 0.308795 5 C 0.064187 6 C 0.065418 11 C 0.084141 15 C 0.078726 19 C 0.081979 23 C 0.081699 Electronic spatial extent (au): = 1288.8634 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= 0.3311 Z= -2.1395 Tot= 2.1650 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.8693 YY= -52.1988 ZZ= -44.8145 XY= 0.0039 XZ= 0.0135 YZ= -0.6898 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7582 YY= -5.5712 ZZ= 1.8130 XY= 0.0039 XZ= 0.0135 YZ= -0.6898 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1346 YYY= 0.1957 ZZZ= -17.3767 XYY= -0.0168 XXY= 0.2257 XXZ= 0.4039 XZZ= 0.0815 YZZ= 1.4021 YYZ= -0.9464 XYZ= 0.8360 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -907.1047 YYYY= -392.5278 ZZZZ= -262.0983 XXXY= -2.2907 XXXZ= 0.0835 YYYX= -1.3146 YYYZ= -0.2737 ZZZX= 0.2351 ZZZY= -3.2718 XXYY= -220.2055 XXZZ= -200.2166 YYZZ= -118.4339 XXYZ= -0.1012 YYXZ= -0.1205 ZZXY= 3.4299 N-N= 5.229253145115D+02 E-N=-1.936106136062D+03 KE= 3.856983642900D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.005641625 -0.003408163 -0.038336475 2 8 0.037252042 0.003022164 0.023630784 3 1 -0.044814235 -0.001797778 -0.028802182 4 6 -0.033542004 -0.003518457 0.020163857 5 6 -0.001350705 -0.014616414 -0.008472448 6 6 -0.011048996 0.012986979 0.000933368 7 1 0.005326636 -0.010818518 -0.002032471 8 1 0.006906825 0.005508510 0.013145086 9 1 0.015529765 -0.002163754 0.001507214 10 1 -0.001891527 0.011299552 0.004177222 11 6 0.006770899 0.014179659 0.002088046 12 1 0.012595724 -0.002233221 -0.005520173 13 1 -0.007910475 -0.003152574 -0.007335576 14 1 -0.002364677 -0.008309303 0.008067597 15 6 0.015418591 -0.007541748 0.004279041 16 1 0.011078258 0.005908123 -0.006657852 17 1 -0.007076240 0.008418115 0.004372357 18 1 -0.008020889 -0.002818266 -0.007305821 19 6 0.008261657 0.011201409 0.010940916 20 1 -0.010132873 0.000215906 -0.004808245 21 1 -0.000631719 -0.004262367 0.013448991 22 1 0.003103482 -0.009272653 -0.006919309 23 6 0.006919306 -0.011991511 0.007144315 24 1 -0.010164909 0.000573675 -0.004351613 25 1 0.004631571 0.008480686 -0.006667179 26 1 -0.000487133 0.004109948 0.013310549 ------------------------------------------------------------------- Cartesian Forces: Max 0.044814235 RMS 0.012507054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053271403 RMS 0.006409424 Search for a local minimum. Step number 1 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00304 0.00327 0.00331 0.00347 0.00347 Eigenvalues --- 0.00351 0.00386 0.02829 0.02840 0.03989 Eigenvalues --- 0.04024 0.04652 0.05025 0.05445 0.05446 Eigenvalues --- 0.05488 0.05488 0.05574 0.05590 0.05605 Eigenvalues --- 0.05610 0.05622 0.06007 0.06910 0.07107 Eigenvalues --- 0.07249 0.07433 0.07841 0.09976 0.11616 Eigenvalues --- 0.13038 0.15673 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16640 Eigenvalues --- 0.17747 0.25300 0.27307 0.27868 0.29131 Eigenvalues --- 0.29158 0.29266 0.29299 0.30769 0.31281 Eigenvalues --- 0.32055 0.32055 0.32111 0.32111 0.32196 Eigenvalues --- 0.32199 0.32202 0.32206 0.32235 0.32238 Eigenvalues --- 0.32246 0.32251 0.32258 0.32258 0.32290 Eigenvalues --- 0.32291 0.39608 RFO step: Lambda=-2.25125409D-02 EMin= 3.04330095D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03299533 RMS(Int)= 0.00075465 Iteration 2 RMS(Cart)= 0.00101438 RMS(Int)= 0.00036943 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00036942 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84290 0.00151 0.00000 0.00857 0.00847 2.85137 R2 2.91097 -0.00258 0.00000 -0.01141 -0.01134 2.89963 R3 2.89384 -0.00577 0.00000 -0.01828 -0.01828 2.87556 R4 2.89731 -0.00361 0.00000 -0.01149 -0.01149 2.88581 R5 1.98789 -0.05327 0.00000 -0.12726 -0.12726 1.86063 R6 2.84346 0.00210 0.00000 0.01046 0.01045 2.85391 R7 2.91135 -0.00281 0.00000 -0.01173 -0.01153 2.89982 R8 2.89675 -0.00346 0.00000 -0.01101 -0.01101 2.88574 R9 2.89451 -0.00602 0.00000 -0.01909 -0.01909 2.87542 R10 2.90563 0.00464 0.00000 0.01141 0.01125 2.91687 R11 2.10744 -0.01536 0.00000 -0.04476 -0.04476 2.06268 R12 2.10642 -0.01180 0.00000 -0.03434 -0.03434 2.07208 R13 2.10642 -0.01182 0.00000 -0.03439 -0.03439 2.07203 R14 2.10743 -0.01542 0.00000 -0.04496 -0.04496 2.06247 R15 2.10475 -0.01353 0.00000 -0.03927 -0.03927 2.06548 R16 2.10375 -0.01114 0.00000 -0.03229 -0.03229 2.07146 R17 2.10317 -0.01161 0.00000 -0.03361 -0.03361 2.06956 R18 2.10487 -0.01373 0.00000 -0.03986 -0.03986 2.06501 R19 2.10417 -0.01157 0.00000 -0.03355 -0.03355 2.07062 R20 2.10395 -0.01098 0.00000 -0.03181 -0.03181 2.07214 R21 2.10387 -0.01097 0.00000 -0.03180 -0.03180 2.07207 R22 2.10480 -0.01363 0.00000 -0.03955 -0.03955 2.06525 R23 2.10411 -0.01174 0.00000 -0.03405 -0.03405 2.07006 R24 2.10374 -0.01099 0.00000 -0.03186 -0.03186 2.07189 R25 2.10314 -0.01152 0.00000 -0.03335 -0.03335 2.06979 R26 2.10469 -0.01356 0.00000 -0.03934 -0.03934 2.06535 A1 1.77351 -0.00504 0.00000 -0.04329 -0.04293 1.73058 A2 1.92175 -0.00087 0.00000 -0.03090 -0.03019 1.89156 A3 1.89306 0.00046 0.00000 -0.01000 -0.00964 1.88342 A4 1.96272 0.00290 0.00000 0.02845 0.02667 1.98940 A5 1.95541 0.00267 0.00000 0.02980 0.02895 1.98436 A6 1.94850 -0.00061 0.00000 0.01737 0.01597 1.96447 A7 2.13832 -0.00292 0.00000 -0.02438 -0.02413 2.11419 A8 1.99142 0.00595 0.00000 0.04471 0.04411 2.03553 A9 2.14002 -0.00313 0.00000 -0.02444 -0.02435 2.11567 A10 1.77673 -0.00488 0.00000 -0.04118 -0.04078 1.73595 A11 1.88196 0.00040 0.00000 -0.01100 -0.01052 1.87144 A12 1.93137 -0.00100 0.00000 -0.03195 -0.03141 1.89996 A13 1.95592 0.00266 0.00000 0.03035 0.02943 1.98535 A14 1.96144 0.00282 0.00000 0.02743 0.02569 1.98713 A15 1.94772 -0.00048 0.00000 0.01800 0.01661 1.96433 A16 1.84104 0.00115 0.00000 0.00742 0.00693 1.84797 A17 1.96679 -0.00366 0.00000 -0.03462 -0.03465 1.93214 A18 1.91561 0.00013 0.00000 0.00077 0.00066 1.91626 A19 1.96517 0.00107 0.00000 0.00083 0.00093 1.96611 A20 1.89631 0.00110 0.00000 0.02592 0.02580 1.92211 A21 1.87799 0.00033 0.00000 0.00176 0.00146 1.87945 A22 1.84018 0.00133 0.00000 0.00702 0.00653 1.84671 A23 1.91483 0.00015 0.00000 0.00276 0.00256 1.91739 A24 1.96727 -0.00379 0.00000 -0.03667 -0.03676 1.93051 A25 1.89592 0.00134 0.00000 0.03034 0.03003 1.92595 A26 1.96577 0.00081 0.00000 -0.00247 -0.00232 1.96345 A27 1.87886 0.00032 0.00000 0.00150 0.00126 1.88012 A28 1.94462 -0.00597 0.00000 -0.03903 -0.03901 1.90561 A29 1.92677 0.00189 0.00000 0.01325 0.01302 1.93979 A30 1.93221 0.00250 0.00000 0.01704 0.01686 1.94907 A31 1.89199 0.00098 0.00000 -0.00114 -0.00116 1.89083 A32 1.89470 0.00086 0.00000 -0.00076 -0.00069 1.89401 A33 1.87146 -0.00008 0.00000 0.01204 0.01163 1.88309 A34 1.93927 -0.00661 0.00000 -0.04406 -0.04407 1.89520 A35 1.92834 0.00209 0.00000 0.01543 0.01514 1.94348 A36 1.93378 0.00219 0.00000 0.01576 0.01548 1.94926 A37 1.89613 0.00108 0.00000 -0.00139 -0.00140 1.89473 A38 1.89204 0.00102 0.00000 -0.00193 -0.00194 1.89010 A39 1.87240 0.00046 0.00000 0.01778 0.01726 1.88966 A40 1.93237 0.00244 0.00000 0.01713 0.01685 1.94922 A41 1.93997 -0.00668 0.00000 -0.04440 -0.04440 1.89557 A42 1.92750 0.00202 0.00000 0.01502 0.01472 1.94222 A43 1.89341 0.00090 0.00000 -0.00266 -0.00264 1.89077 A44 1.87158 0.00039 0.00000 0.01740 0.01687 1.88844 A45 1.89716 0.00116 0.00000 -0.00082 -0.00084 1.89632 A46 1.92901 0.00157 0.00000 0.01129 0.01106 1.94006 A47 1.93304 0.00256 0.00000 0.01750 0.01733 1.95038 A48 1.94352 -0.00577 0.00000 -0.03787 -0.03785 1.90567 A49 1.87170 0.00001 0.00000 0.01227 0.01189 1.88359 A50 1.89037 0.00102 0.00000 -0.00113 -0.00118 1.88918 A51 1.89407 0.00080 0.00000 -0.00076 -0.00067 1.89340 D1 -3.11066 0.00016 0.00000 -0.00633 -0.00628 -3.11694 D2 0.20227 0.00099 0.00000 0.02149 0.02165 0.22392 D3 -1.02718 0.00041 0.00000 -0.01038 -0.00985 -1.03703 D4 2.28575 0.00125 0.00000 0.01745 0.01807 2.30382 D5 1.10965 -0.00059 0.00000 -0.01477 -0.01472 1.09493 D6 -1.86061 0.00024 0.00000 0.01305 0.01320 -1.84740 D7 -0.48896 -0.00095 0.00000 -0.02913 -0.02862 -0.51758 D8 1.54964 0.00140 0.00000 0.01153 0.01167 1.56131 D9 -2.64012 -0.00057 0.00000 -0.00868 -0.00846 -2.64858 D10 -2.54308 0.00166 0.00000 0.01917 0.01989 -2.52319 D11 -0.50449 0.00401 0.00000 0.05983 0.06019 -0.44430 D12 1.58894 0.00204 0.00000 0.03963 0.04006 1.62900 D13 1.52856 -0.00205 0.00000 -0.05184 -0.05187 1.47669 D14 -2.71603 0.00031 0.00000 -0.01118 -0.01158 -2.72761 D15 -0.62260 -0.00167 0.00000 -0.03138 -0.03171 -0.65431 D16 1.15788 0.00312 0.00000 0.02904 0.02931 1.18719 D17 -3.01957 0.00143 0.00000 0.00753 0.00764 -3.01193 D18 -0.91238 -0.00018 0.00000 -0.01288 -0.01289 -0.92527 D19 3.12205 -0.00191 0.00000 -0.02622 -0.02637 3.09568 D20 -1.05541 -0.00360 0.00000 -0.04774 -0.04804 -1.10344 D21 1.05178 -0.00521 0.00000 -0.06814 -0.06857 0.98321 D22 -0.94590 0.00353 0.00000 0.05112 0.05144 -0.89446 D23 1.15983 0.00184 0.00000 0.02961 0.02977 1.18960 D24 -3.01616 0.00023 0.00000 0.00920 0.00924 -3.00693 D25 -1.11679 -0.00217 0.00000 -0.00946 -0.00969 -1.12648 D26 0.95501 0.00046 0.00000 0.02409 0.02407 0.97908 D27 3.06441 -0.00068 0.00000 0.00950 0.00932 3.07373 D28 -3.06029 0.00221 0.00000 0.03257 0.03258 -3.02771 D29 -0.98849 0.00484 0.00000 0.06612 0.06634 -0.92215 D30 1.12091 0.00370 0.00000 0.05153 0.05159 1.17250 D31 1.00369 -0.00334 0.00000 -0.04374 -0.04378 0.95991 D32 3.07549 -0.00071 0.00000 -0.01019 -0.01002 3.06547 D33 -1.09829 -0.00185 0.00000 -0.02478 -0.02477 -1.12306 D34 0.16346 0.00028 0.00000 -0.00263 -0.00267 0.16079 D35 -1.89700 -0.00056 0.00000 -0.01276 -0.01274 -1.90974 D36 2.25152 0.00040 0.00000 -0.00807 -0.00763 2.24388 D37 -2.80661 0.00109 0.00000 0.02520 0.02525 -2.78136 D38 1.41612 0.00025 0.00000 0.01508 0.01518 1.43129 D39 -0.71855 0.00121 0.00000 0.01976 0.02028 -0.69827 D40 -0.46679 -0.00059 0.00000 -0.01596 -0.01574 -0.48253 D41 -2.61752 -0.00049 0.00000 -0.00109 -0.00096 -2.61848 D42 1.57311 0.00140 0.00000 0.01881 0.01882 1.59193 D43 1.53984 -0.00167 0.00000 -0.03838 -0.03859 1.50125 D44 -0.61088 -0.00157 0.00000 -0.02352 -0.02381 -0.63469 D45 -2.70344 0.00031 0.00000 -0.00361 -0.00403 -2.70747 D46 -2.53348 0.00213 0.00000 0.03291 0.03342 -2.50006 D47 1.59898 0.00223 0.00000 0.04777 0.04821 1.64719 D48 -0.49358 0.00411 0.00000 0.06768 0.06799 -0.42559 D49 3.06936 -0.00066 0.00000 0.00953 0.00943 3.07879 D50 -1.11057 -0.00211 0.00000 -0.00884 -0.00902 -1.11959 D51 0.95898 0.00057 0.00000 0.02521 0.02526 0.98424 D52 1.12800 0.00359 0.00000 0.04945 0.04952 1.17752 D53 -3.05193 0.00215 0.00000 0.03108 0.03107 -3.02086 D54 -0.98238 0.00482 0.00000 0.06513 0.06535 -0.91703 D55 -1.08926 -0.00194 0.00000 -0.02628 -0.02632 -1.11558 D56 1.01399 -0.00339 0.00000 -0.04465 -0.04476 0.96923 D57 3.08355 -0.00071 0.00000 -0.01060 -0.01049 3.07306 D58 -3.02482 0.00137 0.00000 0.00605 0.00617 -3.01865 D59 -0.91883 -0.00025 0.00000 -0.01459 -0.01460 -0.93343 D60 1.15389 0.00304 0.00000 0.02737 0.02762 1.18151 D61 -1.05163 -0.00359 0.00000 -0.04798 -0.04823 -1.09987 D62 1.05435 -0.00522 0.00000 -0.06861 -0.06900 0.98535 D63 3.12707 -0.00192 0.00000 -0.02665 -0.02678 3.10029 D64 1.16263 0.00187 0.00000 0.02957 0.02971 1.19234 D65 -3.01457 0.00024 0.00000 0.00894 0.00894 -3.00563 D66 -0.94185 0.00354 0.00000 0.05090 0.05117 -0.89069 D67 0.61654 0.00368 0.00000 0.04821 0.04851 0.66504 D68 -1.43487 0.00216 0.00000 0.02653 0.02668 -1.40819 D69 2.76865 0.00036 0.00000 0.00600 0.00614 2.77479 D70 2.76829 0.00057 0.00000 0.01080 0.01088 2.77917 D71 0.71689 -0.00095 0.00000 -0.01087 -0.01094 0.70594 D72 -1.36278 -0.00274 0.00000 -0.03140 -0.03149 -1.39426 D73 -1.43641 0.00238 0.00000 0.03073 0.03086 -1.40555 D74 2.79537 0.00086 0.00000 0.00905 0.00904 2.80440 D75 0.71570 -0.00094 0.00000 -0.01148 -0.01150 0.70420 Item Value Threshold Converged? Maximum Force 0.053271 0.000450 NO RMS Force 0.006409 0.000300 NO Maximum Displacement 0.188782 0.001800 NO RMS Displacement 0.033109 0.001200 NO Predicted change in Energy=-1.294525D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007637 -0.003997 -0.031555 2 8 0 -0.043225 0.004898 1.476881 3 1 0 0.787142 -0.009036 2.005785 4 6 0 -1.387295 -0.231698 2.123624 5 6 0 -2.195932 -0.636873 0.883994 6 6 0 -1.514803 0.062334 -0.311706 7 1 0 -1.836177 1.108735 -0.375072 8 1 0 -1.749907 -0.415696 -1.264280 9 1 0 -3.243552 -0.351826 0.996525 10 1 0 -2.158774 -1.725219 0.755838 11 6 0 -1.831047 1.092294 2.741740 12 1 0 -2.832062 0.973748 3.164317 13 1 0 -1.151963 1.400903 3.544981 14 1 0 -1.860219 1.896039 1.998417 15 6 0 -1.247761 -1.340161 3.156639 16 1 0 -2.242365 -1.594656 3.530956 17 1 0 -0.799214 -2.239066 2.719161 18 1 0 -0.629981 -1.026507 4.006548 19 6 0 0.763178 1.221334 -0.500513 20 1 0 1.826397 1.154973 -0.240801 21 1 0 0.678648 1.291439 -1.587867 22 1 0 0.359457 2.138430 -0.057896 23 6 0 0.642668 -1.311503 -0.478308 24 1 0 1.689578 -1.362879 -0.156714 25 1 0 0.121515 -2.184146 -0.070206 26 1 0 0.616570 -1.371232 -1.569300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.508881 0.000000 3 H 2.186882 0.984603 0.000000 4 C 2.569066 1.510225 2.188982 0.000000 5 C 2.455076 2.323259 3.248281 1.534517 0.000000 6 C 1.534417 2.316869 3.267233 2.456328 1.543543 7 H 2.167887 2.804079 3.714794 2.870843 2.182158 8 H 2.173618 3.256321 4.158764 3.412219 2.205208 9 H 3.413074 3.255777 4.169245 2.174965 1.091522 10 H 2.865307 2.826439 3.631264 2.167169 1.096496 11 C 3.495403 2.445119 2.934190 1.527069 2.564055 12 H 4.375723 3.400547 3.925137 2.150231 2.863325 13 H 4.009343 2.730416 2.849067 2.177389 3.510449 14 H 3.341105 2.673926 3.261578 2.183254 2.787522 15 C 3.672577 2.466107 2.690203 1.521604 2.560968 16 H 4.496186 3.407934 3.744095 2.137611 2.815299 17 H 3.631607 2.673978 2.828156 2.174863 2.808146 18 H 4.211782 2.794154 2.654531 2.179598 3.514877 19 C 1.521681 2.457659 2.792117 3.690790 3.758474 20 H 2.179604 2.787219 2.735346 4.223882 4.544778 21 H 2.138048 3.401318 3.823263 4.512564 4.253433 22 H 2.173809 2.658881 3.008871 3.664380 3.888377 23 C 1.527107 2.454816 2.808560 3.472287 3.220038 24 H 2.177789 2.746280 2.706231 3.993327 4.087463 25 H 2.184313 2.685615 3.079594 3.301734 2.945355 26 H 2.150262 3.407093 3.829609 4.353355 3.803697 6 7 8 9 10 6 C 0.000000 7 H 1.096472 0.000000 8 H 1.091414 1.766925 0.000000 9 H 2.207163 2.448514 2.710405 0.000000 10 H 2.179380 3.068277 2.441906 1.766602 0.000000 11 C 3.237957 3.116859 4.281217 2.669538 3.462599 12 H 3.827347 3.679304 4.765930 2.574062 3.679471 13 H 4.098470 3.990028 5.175573 3.733822 4.308784 14 H 2.969589 2.500775 4.000185 2.823171 3.840136 15 C 3.750697 4.337777 4.544372 3.102593 2.596548 16 H 4.247471 4.767637 4.962535 2.995053 2.779444 17 H 3.872295 4.675184 4.482890 3.536091 2.442760 18 H 4.540463 5.021230 5.423002 4.043042 3.659579 19 C 2.562836 2.604815 3.094964 4.557394 4.335712 20 H 3.516036 3.665326 4.037878 5.431924 5.017010 21 H 2.819666 2.797963 2.986117 4.976249 4.758586 22 H 2.808460 2.445748 3.525385 4.504981 4.683102 23 C 2.563175 3.465960 2.672945 4.266007 3.089070 24 H 3.510458 4.311323 3.735495 5.166039 3.971632 25 H 2.789719 3.842989 2.838213 3.977309 2.468336 26 H 2.859966 3.686785 2.570273 4.745860 3.637872 11 12 13 14 15 11 C 0.000000 12 H 1.093003 0.000000 13 H 1.096170 1.774851 0.000000 14 H 1.095164 1.776069 1.771622 0.000000 15 C 2.535587 2.804326 2.770094 3.491357 0.000000 16 H 2.830502 2.660613 3.187874 3.831404 1.092756 17 H 3.487571 3.827898 3.749105 4.329469 1.095724 18 H 2.744379 3.091849 2.525436 3.753312 1.096529 19 C 4.154378 5.139847 4.479513 3.685389 4.896927 20 H 4.719785 5.773119 4.823200 4.376576 5.217158 21 H 5.008365 5.916862 5.450619 4.435406 5.757318 22 H 3.705492 4.682407 3.976061 3.035480 5.001698 23 C 4.718709 5.528547 5.173461 4.763080 4.097241 24 H 5.179162 6.077360 5.423597 5.278845 4.427956 25 H 4.738628 5.399819 5.248228 4.985417 3.605518 26 H 5.535780 6.308655 6.080157 5.434901 5.080473 16 17 18 19 20 16 H 0.000000 17 H 1.776783 0.000000 18 H 1.774475 1.776599 0.000000 19 C 5.763317 4.978126 5.225637 0.000000 20 H 6.192045 5.212937 5.369601 1.096490 0.000000 21 H 6.562332 5.761860 6.195390 1.092885 1.774976 22 H 5.795279 5.311971 5.245523 1.095429 1.775544 23 C 4.947503 3.628113 4.670630 2.535799 2.746111 24 H 5.395629 3.902878 4.777683 2.766690 2.522968 25 H 4.347849 2.937912 4.304044 3.492018 3.753057 26 H 5.851157 4.598748 5.723880 2.808059 3.100049 21 22 23 24 25 21 H 0.000000 22 H 1.777664 0.000000 23 C 2.829791 3.486974 0.000000 24 H 3.180500 3.746752 1.096396 0.000000 25 H 3.833194 4.329137 1.095287 1.772226 0.000000 26 H 2.663459 3.829906 1.092938 1.773926 1.775723 26 26 H 0.000000 Stoichiometry C8H17O(1+) Framework group C1[X(C8H17O)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.284923 -0.009063 -0.041727 2 8 0 0.001298 -0.010364 -0.834839 3 1 0 0.003375 0.145808 -1.806976 4 6 0 -1.284101 0.005723 -0.042204 5 6 0 -0.713138 0.260139 1.359230 6 6 0 0.714334 -0.326966 1.346726 7 1 0 0.681372 -1.412700 1.496214 8 1 0 1.347124 0.096977 2.128411 9 1 0 -1.347639 -0.193729 2.122665 10 1 0 -0.675966 1.338392 1.554915 11 6 0 -1.931481 -1.368004 -0.202553 12 1 0 -2.834449 -1.413408 0.411649 13 1 0 -2.214151 -1.552556 -1.245447 14 1 0 -1.257014 -2.172011 0.110580 15 6 0 -2.167447 1.131089 -0.560403 16 1 0 -3.037767 1.220380 0.094339 17 1 0 -1.633721 2.088032 -0.563534 18 1 0 -2.521831 0.931806 -1.578771 19 6 0 2.194758 -1.093663 -0.599719 20 1 0 2.543581 -0.849553 -1.610176 21 1 0 3.067113 -1.186455 0.052036 22 1 0 1.682355 -2.061062 -0.639048 23 6 0 1.901095 1.384189 -0.147734 24 1 0 2.190481 1.611366 -1.180561 25 1 0 1.205925 2.161876 0.186323 26 1 0 2.797172 1.429087 0.476399 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4864450 1.2173883 1.1545810 Standard basis: 6-31G(d) (6D, 7F) There are 169 symmetry adapted cartesian basis functions of A symmetry. There are 169 symmetry adapted basis functions of A symmetry. 169 basis functions, 320 primitive gaussians, 169 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 525.7188711249 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 26. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 169 RedAO= T EigKep= 2.71D-03 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 Initial guess from the checkpoint file: "/scratch/webmo-13362/556341/Gau-16171.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999990 -0.002564 0.000207 0.003744 Ang= -0.52 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Inv3: Mode=1 IEnd= 8548032. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1662. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1384 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1662. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1403 533. Error on total polarization charges = 0.00792 SCF Done: E(RB3LYP) = -390.140843768 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0101 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.002572836 -0.002645439 -0.015345546 2 8 0.011757600 0.004774745 0.007664534 3 1 -0.005644148 -0.001282668 -0.003337841 4 6 -0.013707864 -0.001365180 0.008310905 5 6 0.003161475 -0.002808967 -0.004582936 6 6 -0.003454734 0.002795302 0.004387371 7 1 0.000738410 -0.001219821 -0.000217013 8 1 -0.000024337 -0.000867675 0.000201059 9 1 0.000088719 0.001030349 -0.000367756 10 1 -0.000303583 0.001267041 0.000663093 11 6 0.004477271 0.002635556 -0.001282529 12 1 -0.000314696 -0.000776285 0.000369725 13 1 -0.000650371 -0.001137527 -0.000304891 14 1 -0.001226907 -0.001331367 0.000124197 15 6 0.006762393 -0.000846482 -0.000658463 16 1 -0.000673695 0.000177586 0.000313260 17 1 -0.001815587 0.000594835 -0.000174549 18 1 -0.001599613 0.000451004 -0.000319119 19 6 0.001675374 0.002258618 0.005960195 20 1 -0.000882662 -0.000839287 -0.001286407 21 1 0.000090056 -0.000333471 -0.000747559 22 1 -0.000739888 -0.001059328 -0.001357312 23 6 0.000946418 -0.001853162 0.004922630 24 1 -0.000835361 0.000713929 -0.000931541 25 1 -0.000526596 0.000975904 -0.001487007 26 1 0.000129491 0.000691789 -0.000516500 ------------------------------------------------------------------- Cartesian Forces: Max 0.015345546 RMS 0.003635053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006974127 RMS 0.001201362 Search for a local minimum. Step number 2 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.31D-02 DEPred=-1.29D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.77D-01 DXNew= 5.0454D-01 1.1316D+00 Trust test= 1.01D+00 RLast= 3.77D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00307 0.00327 0.00331 0.00347 0.00351 Eigenvalues --- 0.00360 0.00402 0.02818 0.02946 0.03642 Eigenvalues --- 0.03795 0.04792 0.04994 0.05387 0.05428 Eigenvalues --- 0.05437 0.05441 0.05528 0.05672 0.05675 Eigenvalues --- 0.05753 0.05753 0.06278 0.07145 0.07166 Eigenvalues --- 0.07326 0.07703 0.08175 0.09997 0.11265 Eigenvalues --- 0.12975 0.15596 0.15888 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16175 0.16722 Eigenvalues --- 0.17795 0.25268 0.27027 0.27823 0.28416 Eigenvalues --- 0.29140 0.29229 0.29284 0.29535 0.31307 Eigenvalues --- 0.32030 0.32055 0.32106 0.32111 0.32170 Eigenvalues --- 0.32197 0.32201 0.32205 0.32236 0.32242 Eigenvalues --- 0.32249 0.32254 0.32258 0.32282 0.32290 Eigenvalues --- 0.34626 0.38567 RFO step: Lambda=-1.36154901D-03 EMin= 3.07402016D-03 Quartic linear search produced a step of 0.13997. Iteration 1 RMS(Cart)= 0.03470840 RMS(Int)= 0.00075778 Iteration 2 RMS(Cart)= 0.00088620 RMS(Int)= 0.00030203 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00030203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85137 0.00697 0.00119 0.02623 0.02763 2.87901 R2 2.89963 0.00172 -0.00159 0.00525 0.00353 2.90316 R3 2.87556 -0.00069 -0.00256 -0.00027 -0.00283 2.87273 R4 2.88581 -0.00116 -0.00161 -0.00301 -0.00461 2.88120 R5 1.86063 -0.00654 -0.01781 -0.00259 -0.02040 1.84023 R6 2.85391 0.00690 0.00146 0.02691 0.02863 2.88254 R7 2.89982 0.00172 -0.00161 0.00765 0.00596 2.90577 R8 2.88574 -0.00164 -0.00154 -0.00493 -0.00647 2.87927 R9 2.87542 -0.00060 -0.00267 0.00018 -0.00249 2.87293 R10 2.91687 -0.00052 0.00157 -0.00661 -0.00530 2.91157 R11 2.06268 0.00014 -0.00627 0.00630 0.00004 2.06272 R12 2.07208 -0.00134 -0.00481 -0.00027 -0.00508 2.06700 R13 2.07203 -0.00137 -0.00481 -0.00039 -0.00520 2.06683 R14 2.06247 0.00021 -0.00629 0.00658 0.00029 2.06276 R15 2.06548 0.00052 -0.00550 0.00693 0.00143 2.06691 R16 2.07146 -0.00096 -0.00452 0.00082 -0.00369 2.06777 R17 2.06956 -0.00103 -0.00470 0.00075 -0.00396 2.06560 R18 2.06501 0.00068 -0.00558 0.00755 0.00197 2.06698 R19 2.07062 -0.00116 -0.00470 0.00026 -0.00444 2.06618 R20 2.07214 -0.00102 -0.00445 0.00054 -0.00391 2.06823 R21 2.07207 -0.00111 -0.00445 0.00021 -0.00424 2.06783 R22 2.06525 0.00071 -0.00554 0.00764 0.00210 2.06736 R23 2.07006 -0.00116 -0.00477 0.00034 -0.00442 2.06564 R24 2.07189 -0.00110 -0.00446 0.00028 -0.00418 2.06771 R25 2.06979 -0.00109 -0.00467 0.00051 -0.00416 2.06563 R26 2.06535 0.00047 -0.00551 0.00675 0.00124 2.06660 A1 1.73058 -0.00104 -0.00601 -0.00853 -0.01436 1.71622 A2 1.89156 -0.00050 -0.00423 -0.00991 -0.01405 1.87751 A3 1.88342 0.00030 -0.00135 0.00170 0.00046 1.88387 A4 1.98940 0.00088 0.00373 0.00527 0.00855 1.99794 A5 1.98436 0.00016 0.00405 0.00377 0.00753 1.99189 A6 1.96447 -0.00000 0.00223 0.00474 0.00669 1.97116 A7 2.11419 0.00089 -0.00338 -0.00445 -0.01010 2.10409 A8 2.03553 -0.00134 0.00617 -0.00620 -0.00144 2.03409 A9 2.11567 0.00031 -0.00341 -0.00906 -0.01466 2.10100 A10 1.73595 -0.00096 -0.00571 -0.00186 -0.00730 1.72865 A11 1.87144 -0.00010 -0.00147 -0.00582 -0.00722 1.86421 A12 1.89996 -0.00035 -0.00440 -0.01025 -0.01459 1.88536 A13 1.98535 0.00033 0.00412 0.00511 0.00891 1.99426 A14 1.98713 0.00088 0.00360 0.00656 0.00973 1.99686 A15 1.96433 -0.00002 0.00232 0.00343 0.00540 1.96973 A16 1.84797 0.00157 0.00097 0.00800 0.00870 1.85667 A17 1.93214 -0.00094 -0.00485 0.00040 -0.00434 1.92780 A18 1.91626 -0.00009 0.00009 0.00007 0.00011 1.91638 A19 1.96611 -0.00075 0.00013 -0.01160 -0.01140 1.95470 A20 1.92211 -0.00024 0.00361 0.00127 0.00491 1.92701 A21 1.87945 0.00044 0.00020 0.00200 0.00214 1.88159 A22 1.84671 0.00155 0.00091 0.00362 0.00416 1.85087 A23 1.91739 -0.00009 0.00036 0.00132 0.00165 1.91904 A24 1.93051 -0.00098 -0.00515 0.00018 -0.00487 1.92564 A25 1.92595 -0.00014 0.00420 0.00383 0.00809 1.93404 A26 1.96345 -0.00079 -0.00032 -0.01155 -0.01181 1.95164 A27 1.88012 0.00043 0.00018 0.00274 0.00287 1.88299 A28 1.90561 -0.00102 -0.00546 -0.00516 -0.01065 1.89496 A29 1.93979 -0.00051 0.00182 -0.00388 -0.00212 1.93767 A30 1.94907 -0.00011 0.00236 -0.00116 0.00115 1.95022 A31 1.89083 0.00033 -0.00016 -0.00137 -0.00158 1.88925 A32 1.89401 0.00025 -0.00010 -0.00107 -0.00118 1.89283 A33 1.88309 0.00110 0.00163 0.01281 0.01436 1.89745 A34 1.89520 -0.00054 -0.00617 -0.00172 -0.00791 1.88729 A35 1.94348 -0.00010 0.00212 -0.00037 0.00168 1.94516 A36 1.94926 -0.00020 0.00217 -0.00186 0.00023 1.94949 A37 1.89473 -0.00007 -0.00020 -0.00370 -0.00391 1.89082 A38 1.89010 -0.00016 -0.00027 -0.00567 -0.00597 1.88413 A39 1.88966 0.00108 0.00242 0.01302 0.01532 1.90499 A40 1.94922 -0.00017 0.00236 -0.00199 0.00029 1.94951 A41 1.89557 -0.00055 -0.00621 -0.00159 -0.00783 1.88775 A42 1.94222 -0.00024 0.00206 -0.00133 0.00066 1.94288 A43 1.89077 -0.00017 -0.00037 -0.00563 -0.00602 1.88475 A44 1.88844 0.00112 0.00236 0.01310 0.01536 1.90380 A45 1.89632 0.00003 -0.00012 -0.00278 -0.00292 1.89340 A46 1.94006 -0.00014 0.00155 -0.00080 0.00068 1.94074 A47 1.95038 0.00007 0.00243 0.00036 0.00273 1.95311 A48 1.90567 -0.00105 -0.00530 -0.00605 -0.01137 1.89430 A49 1.88359 0.00090 0.00166 0.01233 0.01390 1.89749 A50 1.88918 0.00010 -0.00017 -0.00373 -0.00394 1.88525 A51 1.89340 0.00015 -0.00009 -0.00215 -0.00225 1.89115 D1 -3.11694 -0.00061 -0.00088 -0.06174 -0.06267 3.10357 D2 0.22392 0.00015 0.00303 0.04829 0.05120 0.27512 D3 -1.03703 -0.00030 -0.00138 -0.06353 -0.06476 -1.10179 D4 2.30382 0.00046 0.00253 0.04650 0.04912 2.35294 D5 1.09493 -0.00042 -0.00206 -0.06264 -0.06467 1.03025 D6 -1.84740 0.00034 0.00185 0.04739 0.04920 -1.79820 D7 -0.51758 -0.00046 -0.00401 -0.03022 -0.03424 -0.55182 D8 1.56131 0.00022 0.00163 -0.02292 -0.02133 1.53997 D9 -2.64858 0.00009 -0.00118 -0.01859 -0.01977 -2.66835 D10 -2.52319 0.00038 0.00278 -0.01593 -0.01306 -2.53625 D11 -0.44430 0.00105 0.00842 -0.00863 -0.00015 -0.44445 D12 1.62900 0.00092 0.00561 -0.00430 0.00141 1.63041 D13 1.47669 -0.00063 -0.00726 -0.03158 -0.03891 1.43778 D14 -2.72761 0.00005 -0.00162 -0.02428 -0.02601 -2.75362 D15 -0.65431 -0.00008 -0.00444 -0.01995 -0.02445 -0.67876 D16 1.18719 0.00090 0.00410 -0.00583 -0.00171 1.18548 D17 -3.01193 0.00022 0.00107 -0.01504 -0.01397 -3.02590 D18 -0.92527 -0.00025 -0.00180 -0.02029 -0.02212 -0.94739 D19 3.09568 -0.00021 -0.00369 -0.01927 -0.02298 3.07270 D20 -1.10344 -0.00089 -0.00672 -0.02848 -0.03523 -1.13868 D21 0.98321 -0.00135 -0.00960 -0.03373 -0.04339 0.93982 D22 -0.89446 0.00086 0.00720 -0.00429 0.00297 -0.89150 D23 1.18960 0.00018 0.00417 -0.01350 -0.00929 1.18031 D24 -3.00693 -0.00028 0.00129 -0.01875 -0.01745 -3.02437 D25 -1.12648 -0.00054 -0.00136 0.03609 0.03475 -1.09172 D26 0.97908 0.00056 0.00337 0.05153 0.05495 1.03403 D27 3.07373 0.00010 0.00130 0.04506 0.04639 3.12012 D28 -3.02771 0.00046 0.00456 0.04349 0.04801 -2.97970 D29 -0.92215 0.00156 0.00929 0.05892 0.06821 -0.85394 D30 1.17250 0.00110 0.00722 0.05246 0.05964 1.23214 D31 0.95991 -0.00097 -0.00613 0.02780 0.02165 0.98156 D32 3.06547 0.00013 -0.00140 0.04323 0.04185 3.10732 D33 -1.12306 -0.00033 -0.00347 0.03677 0.03328 -1.08978 D34 0.16079 -0.00054 -0.00037 -0.04837 -0.04861 0.11218 D35 -1.90974 -0.00045 -0.00178 -0.05111 -0.05269 -1.96243 D36 2.24388 -0.00016 -0.00107 -0.04583 -0.04666 2.19722 D37 -2.78136 0.00015 0.00353 0.06119 0.06449 -2.71687 D38 1.43129 0.00024 0.00212 0.05845 0.06042 1.49171 D39 -0.69827 0.00053 0.00284 0.06373 0.06644 -0.63183 D40 -0.48253 -0.00002 -0.00220 0.02312 0.02092 -0.46162 D41 -2.61848 0.00045 -0.00013 0.03195 0.03183 -2.58664 D42 1.59193 0.00054 0.00263 0.02920 0.03180 1.62373 D43 1.50125 -0.00054 -0.00540 0.01728 0.01181 1.51305 D44 -0.63469 -0.00007 -0.00333 0.02612 0.02272 -0.61197 D45 -2.70747 0.00002 -0.00056 0.02336 0.02269 -2.68478 D46 -2.50006 0.00059 0.00468 0.03350 0.03827 -2.46179 D47 1.64719 0.00106 0.00675 0.04233 0.04918 1.69637 D48 -0.42559 0.00115 0.00952 0.03958 0.04915 -0.37644 D49 3.07879 0.00011 0.00132 0.05138 0.05274 3.13153 D50 -1.11959 -0.00045 -0.00126 0.04399 0.04278 -1.07682 D51 0.98424 0.00053 0.00354 0.05685 0.06045 1.04469 D52 1.17752 0.00115 0.00693 0.05449 0.06138 1.23890 D53 -3.02086 0.00059 0.00435 0.04710 0.05141 -2.96945 D54 -0.91703 0.00158 0.00915 0.05996 0.06909 -0.84794 D55 -1.11558 -0.00040 -0.00368 0.03695 0.03324 -1.08234 D56 0.96923 -0.00096 -0.00627 0.02956 0.02327 0.99250 D57 3.07306 0.00002 -0.00147 0.04242 0.04095 3.11401 D58 -3.01865 0.00002 0.00086 -0.02235 -0.02150 -3.04015 D59 -0.93343 -0.00048 -0.00204 -0.02824 -0.03033 -0.96375 D60 1.18151 0.00070 0.00387 -0.01310 -0.00923 1.17228 D61 -1.09987 -0.00089 -0.00675 -0.02726 -0.03402 -1.13389 D62 0.98535 -0.00139 -0.00966 -0.03315 -0.04284 0.94251 D63 3.10029 -0.00021 -0.00375 -0.01801 -0.02175 3.07855 D64 1.19234 0.00039 0.00416 -0.01044 -0.00625 1.18609 D65 -3.00563 -0.00011 0.00125 -0.01633 -0.01507 -3.02070 D66 -0.89069 0.00107 0.00716 -0.00119 0.00602 -0.88466 D67 0.66504 0.00124 0.00679 0.00841 0.01521 0.68025 D68 -1.40819 0.00052 0.00373 0.00273 0.00647 -1.40172 D69 2.77479 0.00059 0.00086 0.00433 0.00517 2.77996 D70 2.77917 0.00068 0.00152 0.00740 0.00889 2.78807 D71 0.70594 -0.00003 -0.00153 0.00172 0.00015 0.70610 D72 -1.39426 0.00004 -0.00441 0.00331 -0.00115 -1.39541 D73 -1.40555 0.00058 0.00432 0.00308 0.00740 -1.39815 D74 2.80440 -0.00014 0.00127 -0.00260 -0.00134 2.80306 D75 0.70420 -0.00007 -0.00161 -0.00100 -0.00264 0.70156 Item Value Threshold Converged? Maximum Force 0.006974 0.000450 NO RMS Force 0.001201 0.000300 NO Maximum Displacement 0.180686 0.001800 NO RMS Displacement 0.034676 0.001200 NO Predicted change in Energy=-1.050634D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004587 0.002570 -0.044137 2 8 0 -0.050168 0.052497 1.477868 3 1 0 0.769448 -0.009939 2.000008 4 6 0 -1.402202 -0.221660 2.128723 5 6 0 -2.197373 -0.621704 0.874890 6 6 0 -1.514852 0.080264 -0.314762 7 1 0 -1.828814 1.125842 -0.381222 8 1 0 -1.755504 -0.403011 -1.263472 9 1 0 -3.243783 -0.328374 0.977116 10 1 0 -2.165339 -1.707490 0.746603 11 6 0 -1.856561 1.084665 2.767916 12 1 0 -2.831804 0.922809 3.235904 13 1 0 -1.154321 1.407763 3.542366 14 1 0 -1.955834 1.883940 2.028926 15 6 0 -1.218823 -1.341631 3.140312 16 1 0 -2.203817 -1.610981 3.532280 17 1 0 -0.777891 -2.229235 2.678564 18 1 0 -0.594775 -1.027711 3.982844 19 6 0 0.783487 1.212435 -0.519658 20 1 0 1.839868 1.141291 -0.243302 21 1 0 0.721752 1.252052 -1.611194 22 1 0 0.370047 2.140005 -0.115277 23 6 0 0.634335 -1.320427 -0.451643 24 1 0 1.665680 -1.388852 -0.092642 25 1 0 0.073166 -2.178277 -0.072147 26 1 0 0.651906 -1.376211 -1.543674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.523505 0.000000 3 H 2.185821 0.973807 0.000000 4 C 2.593246 1.525375 2.185739 0.000000 5 C 2.458179 2.329939 3.231435 1.537670 0.000000 6 C 1.536286 2.315079 3.253356 2.464644 1.540736 7 H 2.168679 2.787806 3.702866 2.880552 2.183476 8 H 2.171862 3.260460 4.144899 3.415361 2.194463 9 H 3.412458 3.254994 4.153761 2.174628 1.091543 10 H 2.866780 2.847148 3.614648 2.168023 1.093808 11 C 3.536719 2.447990 2.946823 1.523646 2.571264 12 H 4.427038 3.403768 3.920010 2.139959 2.891783 13 H 4.019883 2.705190 2.844228 2.171372 3.510288 14 H 3.412405 2.699891 3.318852 2.179454 2.769186 15 C 3.663600 2.464360 2.650833 1.520288 2.570601 16 H 4.497879 3.409688 3.708301 2.131378 2.835565 17 H 3.604449 2.679095 2.789260 2.173119 2.802200 18 H 4.198378 2.781789 2.613159 2.177021 3.520304 19 C 1.520182 2.455717 2.800556 3.721261 3.767540 20 H 2.176779 2.778513 2.739265 4.242070 4.545088 21 H 2.131770 3.402514 3.825661 4.546426 4.267655 22 H 2.171184 2.659395 3.042402 3.708620 3.898604 23 C 1.524665 2.465051 2.783204 3.465986 3.204134 24 H 2.174443 2.736443 2.661544 3.963420 4.055591 25 H 2.182412 2.719210 3.079013 3.293764 2.911211 26 H 2.140242 3.415235 3.799763 4.363353 3.812759 6 7 8 9 10 6 C 0.000000 7 H 1.093719 0.000000 8 H 1.091567 1.766672 0.000000 9 H 2.196619 2.441713 2.690869 0.000000 10 H 2.178462 3.068062 2.431055 1.765824 0.000000 11 C 3.260137 3.149530 4.298312 2.669837 3.460807 12 H 3.879623 3.759097 4.812546 2.614825 3.682291 13 H 4.095080 3.991111 5.170726 3.736380 4.306188 14 H 2.990081 2.529754 4.013746 2.767571 3.819242 15 C 3.747928 4.343007 4.534572 3.131544 2.599921 16 H 4.258488 4.790232 4.965824 3.042281 2.787614 17 H 3.851870 4.660822 4.453141 3.548072 2.435098 18 H 4.532502 5.020529 5.409378 4.067028 3.660878 19 C 2.570244 2.617399 3.099903 4.564354 4.338773 20 H 3.519237 3.671306 4.043800 5.430731 5.013697 21 H 2.838349 2.834458 2.999491 4.992251 4.759559 22 H 2.799138 2.436030 3.507599 4.510653 4.687669 23 C 2.568984 3.472217 2.685525 4.250331 3.069819 24 H 3.510474 4.314910 3.747963 5.135350 3.934790 25 H 2.771583 3.824951 2.813336 3.940208 2.429588 26 H 2.885548 3.710194 2.611753 4.756967 3.645818 11 12 13 14 15 11 C 0.000000 12 H 1.093759 0.000000 13 H 1.094215 1.772865 0.000000 14 H 1.093070 1.774231 1.777546 0.000000 15 C 2.536198 2.781822 2.779384 3.490368 0.000000 16 H 2.823358 2.627223 3.195991 3.812616 1.093801 17 H 3.486180 3.803231 3.757074 4.327561 1.093377 18 H 2.744137 3.060514 2.537449 3.761381 1.094459 19 C 4.218332 5.220964 4.504808 3.801326 4.891613 20 H 4.768043 5.828991 4.833990 4.485744 5.193202 21 H 5.084519 6.019180 5.486628 4.562809 5.750639 22 H 3.792668 4.792060 4.029669 3.173783 5.024456 23 C 4.728065 5.535723 5.156978 4.809383 4.041879 24 H 5.167907 6.053954 5.383934 5.322366 4.332965 25 H 4.736729 5.385052 5.237471 5.003294 3.562177 26 H 5.562206 6.345558 6.072955 5.494758 5.043863 16 17 18 19 20 16 H 0.000000 17 H 1.773226 0.000000 18 H 1.769810 1.782789 0.000000 19 C 5.771816 4.950921 5.214440 0.000000 20 H 6.179111 5.172080 5.337825 1.094246 0.000000 21 H 6.573526 5.724537 6.182543 1.093998 1.770192 22 H 5.830896 5.311644 5.268767 1.093089 1.781626 23 C 4.900119 3.552254 4.610973 2.538161 2.748959 24 H 5.306826 3.789046 4.674363 2.779802 2.540604 25 H 4.300973 2.879810 4.267657 3.493100 3.764314 26 H 5.828858 4.538641 5.676096 2.786936 3.072465 21 22 23 24 25 21 H 0.000000 22 H 1.774803 0.000000 23 C 2.823093 3.486772 0.000000 24 H 3.189260 3.759256 1.094183 0.000000 25 H 3.815297 4.328689 1.093084 1.777558 0.000000 26 H 2.630058 3.805724 1.093596 1.770139 1.773032 26 26 H 0.000000 Stoichiometry C8H17O(1+) Framework group C1[X(C8H17O)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.297396 -0.011936 -0.036760 2 8 0 0.001246 -0.026333 -0.837295 3 1 0 0.000962 0.205309 -1.783150 4 6 0 -1.295797 0.004667 -0.035118 5 6 0 -0.706144 0.210757 1.369967 6 6 0 0.715404 -0.382462 1.335892 7 1 0 0.685397 -1.470077 1.447306 8 1 0 1.341924 0.019209 2.134422 9 1 0 -1.333024 -0.272782 2.121417 10 1 0 -0.668287 1.278801 1.602909 11 6 0 -1.972079 -1.345442 -0.238465 12 1 0 -2.903538 -1.358353 0.334707 13 1 0 -2.216286 -1.507272 -1.292733 14 1 0 -1.342322 -2.169703 0.106211 15 6 0 -2.134303 1.167371 -0.541378 16 1 0 -3.015921 1.255946 0.099952 17 1 0 -1.580450 2.109032 -0.496704 18 1 0 -2.478500 1.001645 -1.567002 19 6 0 2.218082 -1.063291 -0.635044 20 1 0 2.550856 -0.785159 -1.639672 21 1 0 3.102725 -1.144905 0.003374 22 1 0 1.730343 -2.040588 -0.677982 23 6 0 1.877771 1.396140 -0.108116 24 1 0 2.127989 1.669201 -1.137710 25 1 0 1.188198 2.142348 0.294991 26 1 0 2.797987 1.423189 0.482158 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4821829 1.2127803 1.1516055 Standard basis: 6-31G(d) (6D, 7F) There are 169 symmetry adapted cartesian basis functions of A symmetry. There are 169 symmetry adapted basis functions of A symmetry. 169 basis functions, 320 primitive gaussians, 169 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 525.1546691765 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 26. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 169 RedAO= T EigKep= 2.73D-03 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 Initial guess from the checkpoint file: "/scratch/webmo-13362/556341/Gau-16171.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999887 -0.014973 0.000455 0.001472 Ang= -1.72 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Inv3: Mode=1 IEnd= 8467200. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 265. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1512 827. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 265. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1253 1100. Error on total polarization charges = 0.00792 SCF Done: E(RB3LYP) = -390.142220197 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0100 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000041630 -0.001835886 -0.007238805 2 8 0.001740253 0.006932465 0.000828872 3 1 0.002500937 -0.002286332 0.001735574 4 6 -0.006704214 -0.002523264 0.003026700 5 6 0.001588361 -0.000139314 -0.000826042 6 6 -0.000006774 -0.000282753 0.002016476 7 1 0.000195701 0.000254346 0.000090791 8 1 -0.000097583 -0.000293787 -0.000338024 9 1 -0.000363024 0.000409172 -0.000073637 10 1 -0.000241701 -0.000166448 0.000243434 11 6 0.001839771 0.000280095 -0.001047057 12 1 -0.000250159 -0.000140601 0.000263839 13 1 -0.000011389 -0.000183463 0.000145469 14 1 -0.000268141 -0.000014677 -0.000321260 15 6 0.001343165 0.000078084 -0.000843153 16 1 -0.000281063 -0.000265720 0.000423556 17 1 -0.000298229 -0.000196224 -0.000239938 18 1 -0.000168638 0.000239724 0.000163453 19 6 -0.000166587 0.000239841 0.001904541 20 1 0.000254400 -0.000317320 -0.000131946 21 1 0.000132876 0.000009043 -0.000461155 22 1 -0.000407866 -0.000099272 -0.000080221 23 6 -0.000523020 0.000266710 0.001693415 24 1 0.000209985 0.000144629 -0.000193490 25 1 -0.000260128 -0.000141311 -0.000338530 26 1 0.000201437 0.000032263 -0.000402861 ------------------------------------------------------------------- Cartesian Forces: Max 0.007238805 RMS 0.001628184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004113423 RMS 0.000624129 Search for a local minimum. Step number 3 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.38D-03 DEPred=-1.05D-03 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 3.37D-01 DXNew= 8.4853D-01 1.0097D+00 Trust test= 1.31D+00 RLast= 3.37D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00239 0.00309 0.00329 0.00344 0.00350 Eigenvalues --- 0.00393 0.00409 0.02771 0.02971 0.03348 Eigenvalues --- 0.03525 0.04858 0.04981 0.05344 0.05394 Eigenvalues --- 0.05418 0.05438 0.05493 0.05762 0.05770 Eigenvalues --- 0.05829 0.05829 0.06418 0.07203 0.07238 Eigenvalues --- 0.07355 0.07770 0.08337 0.10045 0.11087 Eigenvalues --- 0.12966 0.15084 0.15868 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16066 0.16168 0.17099 Eigenvalues --- 0.17816 0.24364 0.25350 0.27921 0.28350 Eigenvalues --- 0.29140 0.29222 0.29280 0.29501 0.31314 Eigenvalues --- 0.32055 0.32090 0.32111 0.32144 0.32197 Eigenvalues --- 0.32201 0.32205 0.32236 0.32240 0.32247 Eigenvalues --- 0.32254 0.32257 0.32278 0.32290 0.32425 Eigenvalues --- 0.33856 0.45393 RFO step: Lambda=-1.00079305D-03 EMin= 2.38572340D-03 Quartic linear search produced a step of 0.67223. Iteration 1 RMS(Cart)= 0.05294307 RMS(Int)= 0.00302326 Iteration 2 RMS(Cart)= 0.00271634 RMS(Int)= 0.00205406 Iteration 3 RMS(Cart)= 0.00001053 RMS(Int)= 0.00205402 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00205402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87901 0.00359 0.01858 0.01818 0.03865 2.91765 R2 2.90316 -0.00017 0.00238 -0.00455 -0.00314 2.90002 R3 2.87273 -0.00061 -0.00190 -0.00320 -0.00511 2.86762 R4 2.88120 -0.00062 -0.00310 -0.00313 -0.00623 2.87497 R5 1.84023 0.00318 -0.01372 0.01281 -0.00091 1.83932 R6 2.88254 0.00411 0.01925 0.02236 0.04343 2.92597 R7 2.90577 -0.00017 0.00400 -0.00146 0.00163 2.90740 R8 2.87927 -0.00085 -0.00435 -0.00419 -0.00854 2.87073 R9 2.87293 -0.00015 -0.00167 -0.00080 -0.00247 2.87045 R10 2.91157 -0.00001 -0.00357 -0.00311 -0.00853 2.90304 R11 2.06272 0.00045 0.00003 0.00184 0.00187 2.06458 R12 2.06700 0.00014 -0.00342 0.00073 -0.00269 2.06431 R13 2.06683 0.00018 -0.00350 0.00093 -0.00257 2.06426 R14 2.06276 0.00045 0.00019 0.00183 0.00202 2.06479 R15 2.06691 0.00036 0.00096 0.00137 0.00233 2.06924 R16 2.06777 0.00003 -0.00248 0.00015 -0.00233 2.06543 R17 2.06560 0.00023 -0.00266 0.00113 -0.00153 2.06407 R18 2.06698 0.00047 0.00133 0.00186 0.00318 2.07017 R19 2.06618 0.00014 -0.00298 0.00070 -0.00228 2.06391 R20 2.06823 0.00010 -0.00263 0.00049 -0.00214 2.06609 R21 2.06783 0.00023 -0.00285 0.00115 -0.00170 2.06613 R22 2.06736 0.00045 0.00141 0.00176 0.00317 2.07053 R23 2.06564 0.00004 -0.00297 0.00024 -0.00273 2.06290 R24 2.06771 0.00013 -0.00281 0.00068 -0.00213 2.06557 R25 2.06563 0.00012 -0.00280 0.00061 -0.00219 2.06344 R26 2.06660 0.00040 0.00084 0.00156 0.00239 2.06899 A1 1.71622 -0.00019 -0.00965 -0.00622 -0.01474 1.70148 A2 1.87751 -0.00058 -0.00945 -0.01459 -0.02461 1.85290 A3 1.88387 0.00020 0.00031 0.00032 0.00071 1.88458 A4 1.99794 0.00040 0.00575 0.00587 0.01091 2.00885 A5 1.99189 -0.00019 0.00506 0.00397 0.00825 2.00014 A6 1.97116 0.00025 0.00450 0.00659 0.01115 1.98231 A7 2.10409 0.00082 -0.00679 -0.01974 -0.04330 2.06079 A8 2.03409 -0.00149 -0.00097 -0.01265 -0.02076 2.01332 A9 2.10100 0.00035 -0.00986 -0.02465 -0.05039 2.05061 A10 1.72865 0.00008 -0.00491 0.00471 0.00107 1.72972 A11 1.86421 -0.00079 -0.00486 -0.01678 -0.02184 1.84238 A12 1.88536 0.00007 -0.00981 -0.00463 -0.01489 1.87047 A13 1.99426 0.00006 0.00599 0.00322 0.00846 2.00272 A14 1.99686 -0.00014 0.00654 0.00172 0.00773 2.00459 A15 1.96973 0.00058 0.00363 0.00838 0.01195 1.98168 A16 1.85667 0.00059 0.00585 0.00472 0.00968 1.86635 A17 1.92780 -0.00038 -0.00292 -0.00213 -0.00454 1.92326 A18 1.91638 -0.00003 0.00008 -0.00088 -0.00086 1.91551 A19 1.95470 -0.00019 -0.00767 -0.00262 -0.01015 1.94455 A20 1.92701 -0.00010 0.00330 0.00191 0.00556 1.93257 A21 1.88159 0.00010 0.00144 -0.00097 0.00034 1.88194 A22 1.85087 0.00104 0.00280 0.00182 0.00322 1.85409 A23 1.91904 -0.00029 0.00111 -0.00267 -0.00145 1.91759 A24 1.92564 -0.00047 -0.00327 -0.00101 -0.00367 1.92197 A25 1.93404 -0.00021 0.00544 0.00308 0.00928 1.94332 A26 1.95164 -0.00034 -0.00794 -0.00291 -0.01083 1.94081 A27 1.88299 0.00025 0.00193 0.00158 0.00333 1.88632 A28 1.89496 -0.00009 -0.00716 -0.00128 -0.00849 1.88647 A29 1.93767 -0.00007 -0.00142 -0.00015 -0.00162 1.93605 A30 1.95022 -0.00016 0.00078 -0.00099 -0.00024 1.94998 A31 1.88925 -0.00002 -0.00106 -0.00117 -0.00230 1.88695 A32 1.89283 0.00007 -0.00079 0.00004 -0.00078 1.89205 A33 1.89745 0.00028 0.00965 0.00352 0.01316 1.91061 A34 1.88729 0.00044 -0.00532 0.00395 -0.00139 1.88589 A35 1.94516 -0.00014 0.00113 -0.00097 0.00014 1.94529 A36 1.94949 -0.00021 0.00015 -0.00182 -0.00171 1.94778 A37 1.89082 -0.00020 -0.00263 -0.00197 -0.00461 1.88621 A38 1.88413 -0.00021 -0.00401 -0.00257 -0.00661 1.87752 A39 1.90499 0.00032 0.01030 0.00327 0.01353 1.91852 A40 1.94951 -0.00017 0.00020 -0.00142 -0.00126 1.94825 A41 1.88775 0.00016 -0.00526 0.00122 -0.00408 1.88366 A42 1.94288 -0.00037 0.00045 -0.00307 -0.00265 1.94023 A43 1.88475 -0.00009 -0.00405 -0.00138 -0.00547 1.87928 A44 1.90380 0.00042 0.01032 0.00429 0.01459 1.91839 A45 1.89340 0.00005 -0.00196 0.00040 -0.00159 1.89181 A46 1.94074 -0.00006 0.00045 -0.00027 0.00011 1.94085 A47 1.95311 0.00017 0.00183 0.00276 0.00454 1.95765 A48 1.89430 -0.00004 -0.00764 -0.00133 -0.00901 1.88529 A49 1.89749 0.00017 0.00934 0.00349 0.01276 1.91024 A50 1.88525 -0.00014 -0.00265 -0.00346 -0.00617 1.87908 A51 1.89115 -0.00011 -0.00151 -0.00148 -0.00300 1.88815 D1 3.10357 -0.00079 -0.04213 -0.13467 -0.17595 2.92762 D2 0.27512 0.00026 0.03442 0.06670 0.09955 0.37466 D3 -1.10179 -0.00064 -0.04353 -0.13597 -0.17829 -1.28008 D4 2.35294 0.00041 0.03302 0.06540 0.09721 2.45014 D5 1.03025 -0.00056 -0.04348 -0.13637 -0.17871 0.85154 D6 -1.79820 0.00049 0.03307 0.06500 0.09678 -1.70142 D7 -0.55182 -0.00030 -0.02302 -0.03933 -0.06309 -0.61491 D8 1.53997 -0.00010 -0.01434 -0.03603 -0.05089 1.48908 D9 -2.66835 -0.00026 -0.01329 -0.03636 -0.04996 -2.71831 D10 -2.53625 0.00034 -0.00878 -0.02108 -0.03020 -2.56645 D11 -0.44445 0.00054 -0.00010 -0.01778 -0.01801 -0.46246 D12 1.63041 0.00038 0.00095 -0.01811 -0.01707 1.61334 D13 1.43778 -0.00025 -0.02616 -0.04099 -0.06757 1.37021 D14 -2.75362 -0.00005 -0.01748 -0.03769 -0.05537 -2.80899 D15 -0.67876 -0.00021 -0.01643 -0.03803 -0.05443 -0.73319 D16 1.18548 0.00019 -0.00115 0.00414 0.00266 1.18814 D17 -3.02590 0.00008 -0.00939 0.00238 -0.00733 -3.03323 D18 -0.94739 0.00003 -0.01487 0.00182 -0.01338 -0.96078 D19 3.07270 -0.00019 -0.01545 -0.00899 -0.02414 3.04856 D20 -1.13868 -0.00030 -0.02369 -0.01075 -0.03414 -1.17281 D21 0.93982 -0.00035 -0.02917 -0.01132 -0.04019 0.89964 D22 -0.89150 0.00018 0.00199 0.00944 0.01146 -0.88004 D23 1.18031 0.00007 -0.00625 0.00768 0.00147 1.18178 D24 -3.02437 0.00002 -0.01173 0.00711 -0.00458 -3.02896 D25 -1.09172 -0.00003 0.02336 -0.00297 0.02095 -1.07078 D26 1.03403 0.00027 0.03694 0.00328 0.04079 1.07482 D27 3.12012 0.00021 0.03118 0.00227 0.03398 -3.12908 D28 -2.97970 0.00018 0.03227 0.00238 0.03422 -2.94548 D29 -0.85394 0.00048 0.04585 0.00862 0.05407 -0.79988 D30 1.23214 0.00042 0.04009 0.00761 0.04726 1.27940 D31 0.98156 -0.00047 0.01455 -0.01691 -0.00248 0.97908 D32 3.10732 -0.00017 0.02813 -0.01066 0.01736 3.12468 D33 -1.08978 -0.00024 0.02237 -0.01167 0.01056 -1.07922 D34 0.11218 -0.00050 -0.03268 -0.06674 -0.09783 0.01434 D35 -1.96243 -0.00032 -0.03542 -0.06649 -0.10007 -2.06250 D36 2.19722 -0.00059 -0.03137 -0.06434 -0.09417 2.10304 D37 -2.71687 0.00047 0.04335 0.13332 0.17469 -2.54218 D38 1.49171 0.00064 0.04061 0.13358 0.17245 1.66416 D39 -0.63183 0.00037 0.04466 0.13572 0.17834 -0.45348 D40 -0.46162 0.00040 0.01406 0.03609 0.04994 -0.41168 D41 -2.58664 0.00048 0.02140 0.03757 0.05889 -2.52775 D42 1.62373 0.00061 0.02138 0.04063 0.06178 1.68551 D43 1.51305 -0.00046 0.00794 0.02049 0.02834 1.54139 D44 -0.61197 -0.00037 0.01527 0.02198 0.03729 -0.57468 D45 -2.68478 -0.00025 0.01525 0.02504 0.04018 -2.64460 D46 -2.46179 0.00032 0.02572 0.03812 0.06371 -2.39808 D47 1.69637 0.00041 0.03306 0.03960 0.07267 1.76903 D48 -0.37644 0.00053 0.03304 0.04266 0.07556 -0.30088 D49 3.13153 -0.00001 0.03545 -0.00628 0.02970 -3.12196 D50 -1.07682 -0.00013 0.02876 -0.00861 0.02069 -1.05613 D51 1.04469 0.00007 0.04064 -0.00490 0.03627 1.08097 D52 1.23890 0.00032 0.04126 -0.00374 0.03713 1.27603 D53 -2.96945 0.00020 0.03456 -0.00608 0.02812 -2.94133 D54 -0.84794 0.00040 0.04644 -0.00236 0.04371 -0.80423 D55 -1.08234 -0.00010 0.02234 -0.01797 0.00420 -1.07814 D56 0.99250 -0.00023 0.01564 -0.02030 -0.00480 0.98769 D57 3.11401 -0.00003 0.02753 -0.01658 0.01078 3.12479 D58 -3.04015 -0.00028 -0.01446 -0.01063 -0.02555 -3.06570 D59 -0.96375 -0.00033 -0.02039 -0.01113 -0.03199 -0.99574 D60 1.17228 -0.00017 -0.00621 -0.00890 -0.01557 1.15671 D61 -1.13389 -0.00021 -0.02287 -0.00683 -0.02929 -1.16318 D62 0.94251 -0.00027 -0.02880 -0.00733 -0.03573 0.90678 D63 3.07855 -0.00010 -0.01462 -0.00510 -0.01932 3.05923 D64 1.18609 0.00032 -0.00420 0.00815 0.00403 1.19012 D65 -3.02070 0.00026 -0.01013 0.00766 -0.00241 -3.02311 D66 -0.88466 0.00042 0.00405 0.00988 0.01400 -0.87066 D67 0.68025 0.00040 0.01023 0.00428 0.01423 0.69449 D68 -1.40172 0.00023 0.00435 0.00472 0.00893 -1.39279 D69 2.77996 0.00029 0.00348 0.00255 0.00570 2.78566 D70 2.78807 0.00020 0.00598 0.00318 0.00895 2.79702 D71 0.70610 0.00004 0.00010 0.00362 0.00365 0.70975 D72 -1.39541 0.00009 -0.00077 0.00145 0.00042 -1.39499 D73 -1.39815 0.00014 0.00498 0.00151 0.00641 -1.39175 D74 2.80306 -0.00003 -0.00090 0.00195 0.00110 2.80417 D75 0.70156 0.00003 -0.00177 -0.00021 -0.00213 0.69943 Item Value Threshold Converged? Maximum Force 0.004113 0.000450 NO RMS Force 0.000624 0.000300 NO Maximum Displacement 0.188402 0.001800 NO RMS Displacement 0.053273 0.001200 NO Predicted change in Energy=-8.865553D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005852 0.018286 -0.057097 2 8 0 -0.060221 0.152194 1.480079 3 1 0 0.746104 -0.050121 1.986313 4 6 0 -1.419975 -0.204645 2.129038 5 6 0 -2.200321 -0.593159 0.861288 6 6 0 -1.515023 0.111275 -0.319443 7 1 0 -1.816343 1.159114 -0.386469 8 1 0 -1.762471 -0.373943 -1.266644 9 1 0 -3.245852 -0.290106 0.954264 10 1 0 -2.176742 -1.677499 0.731083 11 6 0 -1.896694 1.070329 2.803520 12 1 0 -2.851496 0.857981 3.295733 13 1 0 -1.186146 1.397301 3.566944 14 1 0 -2.052152 1.875580 2.082110 15 6 0 -1.168159 -1.346372 3.098750 16 1 0 -2.133542 -1.662954 3.508505 17 1 0 -0.715364 -2.204264 2.596914 18 1 0 -0.540988 -1.031456 3.937110 19 6 0 0.808008 1.198153 -0.555385 20 1 0 1.857081 1.118418 -0.257898 21 1 0 0.771561 1.194555 -1.650450 22 1 0 0.391465 2.142541 -0.199990 23 6 0 0.612722 -1.331368 -0.389307 24 1 0 1.632453 -1.404798 -0.002624 25 1 0 0.017744 -2.162806 -0.005886 26 1 0 0.663442 -1.421607 -1.479266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.543956 0.000000 3 H 2.178449 0.973326 0.000000 4 C 2.613165 1.548358 2.176269 0.000000 5 C 2.456215 2.349145 3.200311 1.538530 0.000000 6 C 1.534623 2.314390 3.233458 2.470607 1.536225 7 H 2.165145 2.753516 3.695738 2.888723 2.185130 8 H 2.168538 3.273983 4.120623 3.417107 2.183544 9 H 3.408161 3.258889 4.130185 2.172838 1.092530 10 H 2.865254 2.896280 3.573093 2.167089 1.092384 11 C 3.586811 2.442765 2.984564 1.519127 2.575199 12 H 4.477080 3.403813 3.934712 2.130634 2.907982 13 H 4.053203 2.678246 2.885657 2.165289 3.508711 14 H 3.494724 2.701905 3.398197 2.174669 2.758085 15 C 3.629411 2.468466 2.565577 1.518978 2.576611 16 H 4.479638 3.421686 3.634647 2.130440 2.855991 17 H 3.533683 2.688760 2.673772 2.171143 2.795202 18 H 4.164375 2.769326 2.534805 2.173789 3.522240 19 C 1.517480 2.447646 2.832358 3.760037 3.777010 20 H 2.172816 2.762282 2.763374 4.264628 4.543630 21 H 2.127617 3.402733 3.843944 4.587496 4.282152 22 H 2.165811 2.643508 3.116642 3.770274 3.915063 23 C 1.521369 2.479600 2.702398 3.426868 3.165778 24 H 2.170755 2.736381 2.564495 3.911735 4.011890 25 H 2.181820 2.751980 2.993794 3.234089 2.852296 26 H 2.131621 3.429032 3.728008 4.340677 3.790205 6 7 8 9 10 6 C 0.000000 7 H 1.092361 0.000000 8 H 1.092638 1.768579 0.000000 9 H 2.186140 2.437478 2.672056 0.000000 10 H 2.177428 3.070046 2.421114 1.765691 0.000000 11 C 3.289127 3.192236 4.320900 2.662848 3.453112 12 H 3.925968 3.836774 4.849628 2.637441 3.668975 13 H 4.106827 4.010406 5.180061 3.730392 4.298579 14 H 3.027992 2.581242 4.044555 2.717932 3.803310 15 C 3.732170 4.341008 4.511706 3.167227 2.594751 16 H 4.264229 4.820322 4.959970 3.105816 2.777797 17 H 3.808716 4.628719 4.401544 3.572907 2.427846 18 H 4.513627 5.011832 5.385481 4.094296 3.656730 19 C 2.575548 2.630072 3.095923 4.574685 4.339713 20 H 3.519830 3.675898 4.043001 5.430764 5.006692 21 H 2.858940 2.880304 3.004798 5.012820 4.755301 22 H 2.788369 2.424112 3.479925 4.525500 4.696306 23 C 2.571653 3.478917 2.707014 4.216397 3.025920 24 H 3.507913 4.314531 3.766420 5.094707 3.888787 25 H 2.760278 3.813642 2.821118 3.883291 2.365251 26 H 2.905276 3.742146 2.651012 4.741829 3.608014 11 12 13 14 15 11 C 0.000000 12 H 1.094993 0.000000 13 H 1.092980 1.771387 0.000000 14 H 1.092259 1.774074 1.784223 0.000000 15 C 2.541332 2.780575 2.783392 3.492274 0.000000 16 H 2.832655 2.629799 3.204080 3.816078 1.095485 17 H 3.487289 3.798519 3.759503 4.324021 1.092172 18 H 2.745991 3.052832 2.540101 3.765037 1.093327 19 C 4.314395 5.323420 4.583657 3.949153 4.871607 20 H 4.844112 5.904813 4.895756 4.618554 5.147266 21 H 5.193541 6.140403 5.576282 4.729604 5.724834 22 H 3.925097 4.938316 4.151389 3.354178 5.048428 23 C 4.717994 5.511222 5.131616 4.847059 3.916414 24 H 5.143499 6.008754 5.342104 5.355681 4.179158 25 H 4.691588 5.315860 5.185443 4.995273 3.422235 26 H 5.577302 6.352316 6.068892 5.561411 4.931394 16 17 18 19 20 16 H 0.000000 17 H 1.770661 0.000000 18 H 1.765990 1.789416 0.000000 19 C 5.775280 4.882018 5.193598 0.000000 20 H 6.151983 5.080122 5.288741 1.093348 0.000000 21 H 6.574177 5.639417 6.156195 1.095677 1.767300 22 H 5.883059 5.286062 5.297105 1.091642 1.788914 23 C 4.779629 3.382791 4.487636 2.542479 2.750845 24 H 5.155327 3.592909 4.514946 2.785787 2.546024 25 H 4.150762 2.704392 4.139970 3.496071 3.770026 26 H 5.723568 4.373660 5.562373 2.781654 3.060758 21 22 23 24 25 21 H 0.000000 22 H 1.773974 0.000000 23 C 2.827720 3.486093 0.000000 24 H 3.195794 3.763325 1.093054 0.000000 25 H 3.813752 4.325893 1.091924 1.783781 0.000000 26 H 2.623986 3.796534 1.094863 1.766277 1.771200 26 26 H 0.000000 Stoichiometry C8H17O(1+) Framework group C1[X(C8H17O)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.308294 -0.015708 -0.027729 2 8 0 0.003722 -0.062415 -0.852176 3 1 0 0.001769 0.356659 -1.730662 4 6 0 -1.304815 0.001406 -0.026907 5 6 0 -0.698473 0.113702 1.382636 6 6 0 0.716373 -0.480337 1.309738 7 1 0 0.691640 -1.571828 1.345618 8 1 0 1.336069 -0.127826 2.137730 9 1 0 -1.319492 -0.422363 2.104156 10 1 0 -0.662327 1.162358 1.686474 11 6 0 -2.026950 -1.305583 -0.306277 12 1 0 -2.973318 -1.295539 0.244446 13 1 0 -2.254208 -1.406279 -1.370616 14 1 0 -1.444391 -2.168164 0.024797 15 6 0 -2.069318 1.228549 -0.492684 16 1 0 -2.960686 1.331980 0.135690 17 1 0 -1.471655 2.136312 -0.384960 18 1 0 -2.405432 1.124437 -1.527841 19 6 0 2.259616 -0.997518 -0.686351 20 1 0 2.573603 -0.652715 -1.675256 21 1 0 3.155435 -1.071073 -0.059769 22 1 0 1.810917 -1.989677 -0.763633 23 6 0 1.815222 1.418715 -0.031728 24 1 0 2.039191 1.756013 -1.047028 25 1 0 1.106195 2.107508 0.432108 26 1 0 2.747221 1.450154 0.541958 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4736196 1.2145389 1.1533793 Standard basis: 6-31G(d) (6D, 7F) There are 169 symmetry adapted cartesian basis functions of A symmetry. There are 169 symmetry adapted basis functions of A symmetry. 169 basis functions, 320 primitive gaussians, 169 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 524.8875343979 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 26. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 169 RedAO= T EigKep= 2.73D-03 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 Initial guess from the checkpoint file: "/scratch/webmo-13362/556341/Gau-16171.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999597 -0.028335 0.001370 0.000840 Ang= -3.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Inv3: Mode=1 IEnd= 8296707. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 281. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 612 238. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 281. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1457 733. Error on total polarization charges = 0.00788 SCF Done: E(RB3LYP) = -390.143634554 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0100 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.002013041 -0.000771798 0.001761362 2 8 -0.000647749 0.008089369 -0.000699097 3 1 0.003230583 -0.003763120 0.001883970 4 6 0.000878167 -0.002744656 -0.002039492 5 6 -0.001242538 0.001120697 0.002492259 6 6 0.002215691 -0.002520134 -0.001694022 7 1 -0.000392248 0.000897315 0.000357278 8 1 -0.000042592 0.000645264 -0.000430373 9 1 -0.000179290 -0.000309996 0.000068534 10 1 -0.000351208 -0.000687265 -0.000313498 11 6 -0.000971920 -0.001512723 0.000167877 12 1 -0.000112254 0.000538699 0.000053984 13 1 0.000276855 0.000765703 -0.000007614 14 1 0.000380819 0.000605768 -0.000315752 15 6 -0.003141622 0.000784212 -0.000003961 16 1 0.000410476 -0.000277120 -0.000006055 17 1 0.000487645 -0.000658387 0.000198993 18 1 0.000961217 -0.000195654 0.000452308 19 6 -0.000797131 -0.001371624 -0.002293184 20 1 0.000554001 0.000359019 0.000704684 21 1 0.000078034 0.000331458 0.000184855 22 1 0.000177200 0.000576383 0.000647661 23 6 -0.000789322 0.001543390 -0.002024283 24 1 0.000615990 -0.000294604 0.000544212 25 1 0.000262610 -0.000649798 0.000198505 26 1 0.000151626 -0.000500398 0.000110849 ------------------------------------------------------------------- Cartesian Forces: Max 0.008089369 RMS 0.001502723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004435619 RMS 0.000595357 Search for a local minimum. Step number 4 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.41D-03 DEPred=-8.87D-04 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 5.76D-01 DXNew= 1.4270D+00 1.7278D+00 Trust test= 1.60D+00 RLast= 5.76D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00121 0.00329 0.00342 0.00348 0.00361 Eigenvalues --- 0.00374 0.00445 0.02826 0.03011 0.03372 Eigenvalues --- 0.03871 0.04966 0.05028 0.05334 0.05374 Eigenvalues --- 0.05407 0.05462 0.05764 0.05835 0.05865 Eigenvalues --- 0.05885 0.05931 0.06888 0.07240 0.07254 Eigenvalues --- 0.07384 0.08275 0.08597 0.10120 0.10530 Eigenvalues --- 0.12955 0.13793 0.15926 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16026 0.16162 0.16523 0.17192 Eigenvalues --- 0.17690 0.24397 0.25565 0.27936 0.28705 Eigenvalues --- 0.29141 0.29236 0.29299 0.29550 0.31279 Eigenvalues --- 0.32055 0.32094 0.32111 0.32146 0.32198 Eigenvalues --- 0.32204 0.32205 0.32237 0.32241 0.32253 Eigenvalues --- 0.32255 0.32257 0.32289 0.32291 0.32961 Eigenvalues --- 0.33849 0.44645 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.59331878D-03. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 Iteration 1 RMS(Cart)= 0.08016287 RMS(Int)= 0.06519898 Iteration 2 RMS(Cart)= 0.02849994 RMS(Int)= 0.02956398 Iteration 3 RMS(Cart)= 0.01996092 RMS(Int)= 0.01622037 Iteration 4 RMS(Cart)= 0.00202131 RMS(Int)= 0.01615146 Iteration 5 RMS(Cart)= 0.00007043 RMS(Int)= 0.01615140 Iteration 6 RMS(Cart)= 0.00000397 RMS(Int)= 0.01615140 Iteration 7 RMS(Cart)= 0.00000019 RMS(Int)= 0.01615140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91765 0.00108 0.07729 0.00453 0.09038 3.00803 R2 2.90002 -0.00074 -0.00629 -0.00180 -0.01379 2.88623 R3 2.86762 0.00017 -0.01021 0.00211 -0.00810 2.85952 R4 2.87497 0.00026 -0.01246 0.00221 -0.01025 2.86472 R5 1.83932 0.00444 -0.00181 0.00299 0.00117 1.84050 R6 2.92597 0.00194 0.08686 0.00723 0.10327 3.02924 R7 2.90740 -0.00064 0.00325 -0.00231 -0.00268 2.90472 R8 2.87073 0.00042 -0.01708 0.00341 -0.01367 2.85706 R9 2.87045 0.00046 -0.00495 0.00235 -0.00259 2.86786 R10 2.90304 0.00116 -0.01705 0.00500 -0.02126 2.88179 R11 2.06458 0.00009 0.00373 -0.00164 0.00209 2.06667 R12 2.06431 0.00072 -0.00538 0.00138 -0.00400 2.06031 R13 2.06426 0.00094 -0.00513 0.00248 -0.00266 2.06160 R14 2.06479 0.00010 0.00405 -0.00148 0.00256 2.06735 R15 2.06924 0.00002 0.00466 -0.00115 0.00351 2.07275 R16 2.06543 0.00040 -0.00467 0.00042 -0.00425 2.06118 R17 2.06407 0.00060 -0.00307 0.00077 -0.00230 2.06177 R18 2.07017 -0.00029 0.00637 -0.00314 0.00322 2.07339 R19 2.06391 0.00063 -0.00456 0.00107 -0.00349 2.06042 R20 2.06609 0.00085 -0.00428 0.00273 -0.00155 2.06454 R21 2.06613 0.00068 -0.00339 0.00118 -0.00222 2.06391 R22 2.07053 -0.00018 0.00634 -0.00238 0.00397 2.07450 R23 2.06290 0.00065 -0.00547 0.00151 -0.00396 2.05894 R24 2.06557 0.00079 -0.00427 0.00214 -0.00212 2.06345 R25 2.06344 0.00042 -0.00438 0.00002 -0.00437 2.05907 R26 2.06899 -0.00006 0.00479 -0.00183 0.00296 2.07196 A1 1.70148 0.00034 -0.02948 0.01515 -0.00911 1.69237 A2 1.85290 -0.00035 -0.04922 0.00126 -0.04906 1.80384 A3 1.88458 0.00044 0.00142 0.00875 0.00817 1.89275 A4 2.00885 0.00006 0.02182 -0.00535 0.01247 2.02133 A5 2.00014 -0.00014 0.01649 -0.00208 0.01314 2.01328 A6 1.98231 -0.00024 0.02230 -0.01139 0.01187 1.99417 A7 2.06079 0.00029 -0.08660 -0.02762 -0.24167 1.81912 A8 2.01332 -0.00110 -0.04153 -0.01492 -0.08263 1.93069 A9 2.05061 0.00015 -0.10077 -0.02708 -0.25100 1.79961 A10 1.72972 0.00072 0.00215 0.01343 0.02129 1.75101 A11 1.84238 -0.00093 -0.04367 -0.00649 -0.04942 1.79296 A12 1.87047 0.00061 -0.02979 0.01566 -0.01858 1.85189 A13 2.00272 -0.00027 0.01693 -0.01071 0.00205 2.00478 A14 2.00459 -0.00047 0.01546 -0.00153 0.01372 2.01831 A15 1.98168 0.00040 0.02390 -0.00526 0.01910 2.00078 A16 1.86635 -0.00030 0.01936 -0.00607 0.00714 1.87348 A17 1.92326 0.00014 -0.00907 0.00022 -0.00593 1.91734 A18 1.91551 0.00021 -0.00173 0.00646 0.00516 1.92068 A19 1.94455 0.00022 -0.02030 0.00258 -0.01872 1.92583 A20 1.93257 -0.00001 0.01111 0.00103 0.01654 1.94911 A21 1.88194 -0.00024 0.00068 -0.00399 -0.00419 1.87774 A22 1.85409 0.00055 0.00644 0.00261 0.00615 1.86024 A23 1.91759 -0.00026 -0.00290 -0.00379 -0.00691 1.91068 A24 1.92197 -0.00001 -0.00733 0.00486 -0.00067 1.92130 A25 1.94332 -0.00047 0.01856 -0.01140 0.00767 1.95099 A26 1.94081 0.00020 -0.02166 0.01209 -0.00840 1.93241 A27 1.88632 -0.00001 0.00666 -0.00424 0.00200 1.88833 A28 1.88647 0.00084 -0.01698 0.00986 -0.00721 1.87926 A29 1.93605 0.00049 -0.00324 0.00461 0.00131 1.93737 A30 1.94998 -0.00032 -0.00048 -0.00502 -0.00556 1.94442 A31 1.88695 -0.00030 -0.00461 0.00248 -0.00221 1.88474 A32 1.89205 -0.00019 -0.00156 -0.00127 -0.00294 1.88911 A33 1.91061 -0.00051 0.02632 -0.01024 0.01605 1.92666 A34 1.88589 0.00052 -0.00279 0.00184 -0.00097 1.88493 A35 1.94529 0.00048 0.00027 0.00557 0.00577 1.95107 A36 1.94778 0.00018 -0.00342 0.00331 -0.00019 1.94759 A37 1.88621 -0.00042 -0.00921 -0.00364 -0.01285 1.87337 A38 1.87752 -0.00013 -0.01323 0.00170 -0.01157 1.86594 A39 1.91852 -0.00066 0.02707 -0.00891 0.01803 1.93656 A40 1.94825 -0.00001 -0.00251 -0.00007 -0.00261 1.94564 A41 1.88366 0.00059 -0.00816 0.00629 -0.00193 1.88174 A42 1.94023 -0.00007 -0.00530 -0.00049 -0.00582 1.93441 A43 1.87928 0.00001 -0.01093 0.00403 -0.00696 1.87232 A44 1.91839 -0.00042 0.02917 -0.00987 0.01930 1.93769 A45 1.89181 -0.00009 -0.00319 0.00063 -0.00262 1.88919 A46 1.94085 -0.00015 0.00022 -0.00253 -0.00255 1.93830 A47 1.95765 0.00057 0.00909 0.00515 0.01412 1.97177 A48 1.88529 0.00074 -0.01801 0.00717 -0.01090 1.87440 A49 1.91024 -0.00050 0.02551 -0.00772 0.01754 1.92778 A50 1.87908 -0.00020 -0.01234 0.00038 -0.01213 1.86695 A51 1.88815 -0.00048 -0.00599 -0.00240 -0.00833 1.87982 D1 2.92762 -0.00087 -0.35190 -0.15618 -0.48354 2.44409 D2 0.37466 0.00017 0.19909 -0.03135 0.14593 0.52059 D3 -1.28008 -0.00077 -0.35658 -0.15549 -0.48771 -1.76780 D4 2.45014 0.00026 0.19441 -0.03066 0.14175 2.59190 D5 0.85154 -0.00101 -0.35742 -0.16349 -0.49665 0.35489 D6 -1.70142 0.00002 0.19357 -0.03866 0.13282 -1.56860 D7 -0.61491 -0.00008 -0.12617 0.01735 -0.10789 -0.72280 D8 1.48908 -0.00046 -0.10179 0.00316 -0.09890 1.39018 D9 -2.71831 -0.00065 -0.09991 -0.00141 -0.10110 -2.81940 D10 -2.56645 0.00011 -0.06040 0.00922 -0.05028 -2.61673 D11 -0.46246 -0.00027 -0.03601 -0.00497 -0.04129 -0.50375 D12 1.61334 -0.00046 -0.03414 -0.00954 -0.04349 1.56985 D13 1.37021 0.00057 -0.13513 0.03517 -0.09905 1.27116 D14 -2.80899 0.00019 -0.11075 0.02098 -0.09006 -2.89905 D15 -0.73319 0.00001 -0.10887 0.01641 -0.09226 -0.82545 D16 1.18814 -0.00033 0.00533 -0.00633 -0.00317 1.18497 D17 -3.03323 0.00005 -0.01466 0.00247 -0.01434 -3.04757 D18 -0.96078 0.00027 -0.02676 0.00685 -0.02205 -0.98283 D19 3.04856 -0.00010 -0.04829 0.01005 -0.03673 3.01183 D20 -1.17281 0.00028 -0.06827 0.01885 -0.04790 -1.22071 D21 0.89964 0.00050 -0.08038 0.02323 -0.05561 0.84403 D22 -0.88004 -0.00051 0.02292 -0.01146 0.01208 -0.86796 D23 1.18178 -0.00013 0.00294 -0.00266 0.00091 1.18269 D24 -3.02896 0.00009 -0.00917 0.00172 -0.00680 -3.03576 D25 -1.07078 0.00045 0.04189 0.01393 0.05809 -1.01269 D26 1.07482 0.00010 0.08158 0.00576 0.08970 1.16453 D27 -3.12908 0.00033 0.06797 0.01053 0.08071 -3.04837 D28 -2.94548 -0.00015 0.06844 -0.00835 0.05781 -2.88767 D29 -0.79988 -0.00050 0.10813 -0.01652 0.08942 -0.71046 D30 1.27940 -0.00028 0.09452 -0.01175 0.08043 1.35983 D31 0.97908 0.00017 -0.00496 0.01453 0.00954 0.98862 D32 3.12468 -0.00018 0.03473 0.00636 0.04115 -3.11735 D33 -1.07922 0.00005 0.02112 0.01113 0.03217 -1.04706 D34 0.01434 -0.00029 -0.19566 0.02978 -0.14458 -0.13023 D35 -2.06250 0.00002 -0.20015 0.03820 -0.13842 -2.20092 D36 2.10304 -0.00027 -0.18835 0.03973 -0.12681 1.97624 D37 -2.54218 0.00069 0.34937 0.15408 0.47581 -2.06637 D38 1.66416 0.00100 0.34489 0.16249 0.48197 2.14613 D39 -0.45348 0.00071 0.35669 0.16402 0.49358 0.04010 D40 -0.41168 0.00063 0.09988 -0.01270 0.08178 -0.32990 D41 -2.52775 0.00047 0.11778 -0.01223 0.10350 -2.42426 D42 1.68551 0.00055 0.12357 -0.01144 0.10910 1.79461 D43 1.54139 -0.00014 0.05667 -0.01652 0.03717 1.57856 D44 -0.57468 -0.00029 0.07458 -0.01604 0.05889 -0.51580 D45 -2.64460 -0.00021 0.08036 -0.01525 0.06448 -2.58012 D46 -2.39808 -0.00032 0.12743 -0.03812 0.08563 -2.31245 D47 1.76903 -0.00048 0.14533 -0.03764 0.10734 1.87638 D48 -0.30088 -0.00040 0.15112 -0.03685 0.11294 -0.18794 D49 -3.12196 -0.00018 0.05939 -0.00271 0.05998 -3.06198 D50 -1.05613 0.00026 0.04138 0.00899 0.05367 -1.00246 D51 1.08097 -0.00029 0.07255 -0.00445 0.07136 1.15233 D52 1.27603 -0.00039 0.07426 -0.01017 0.06211 1.33814 D53 -2.94133 0.00005 0.05625 0.00153 0.05581 -2.88552 D54 -0.80423 -0.00049 0.08742 -0.01191 0.07350 -0.73073 D55 -1.07814 0.00019 0.00841 0.00940 0.01651 -1.06163 D56 0.98769 0.00062 -0.00961 0.02109 0.01020 0.99789 D57 3.12479 0.00008 0.02157 0.00766 0.02790 -3.13050 D58 -3.06570 -0.00050 -0.05110 -0.02236 -0.07525 -3.14095 D59 -0.99574 -0.00040 -0.06397 -0.02240 -0.08821 -1.08395 D60 1.15671 -0.00077 -0.03115 -0.02749 -0.06043 1.09628 D61 -1.16318 0.00051 -0.05859 0.00241 -0.05417 -1.21735 D62 0.90678 0.00061 -0.07147 0.00237 -0.06713 0.83965 D63 3.05923 0.00024 -0.03864 -0.00273 -0.03935 3.01988 D64 1.19012 0.00003 0.00805 -0.02145 -0.01358 1.17654 D65 -3.02311 0.00012 -0.00482 -0.02149 -0.02654 -3.04965 D66 -0.87066 -0.00024 0.02800 -0.02658 0.00124 -0.86942 D67 0.69449 -0.00032 0.02847 -0.00788 0.01930 0.71379 D68 -1.39279 -0.00008 0.01786 0.00144 0.01955 -1.37324 D69 2.78566 0.00011 0.01140 0.00634 0.01755 2.80322 D70 2.79702 -0.00022 0.01791 -0.00996 0.00571 2.80273 D71 0.70975 0.00002 0.00730 -0.00064 0.00595 0.71570 D72 -1.39499 0.00022 0.00084 0.00427 0.00396 -1.39103 D73 -1.39175 -0.00038 0.01281 -0.01258 -0.00109 -1.39284 D74 2.80417 -0.00014 0.00220 -0.00326 -0.00085 2.80332 D75 0.69943 0.00005 -0.00426 0.00164 -0.00284 0.69659 Item Value Threshold Converged? Maximum Force 0.004436 0.000450 NO RMS Force 0.000595 0.000300 NO Maximum Displacement 0.462698 0.001800 NO RMS Displacement 0.089708 0.001200 NO Predicted change in Energy=-7.861122D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007512 0.044646 -0.064891 2 8 0 -0.050975 0.325661 1.501286 3 1 0 0.600535 -0.294970 1.874016 4 6 0 -1.436456 -0.181966 2.127686 5 6 0 -2.198329 -0.554505 0.845705 6 6 0 -1.510115 0.156145 -0.314851 7 1 0 -1.792546 1.208466 -0.369935 8 1 0 -1.768739 -0.317198 -1.266630 9 1 0 -3.240042 -0.231225 0.925474 10 1 0 -2.198514 -1.636564 0.712150 11 6 0 -1.951608 1.049043 2.838356 12 1 0 -2.868190 0.767088 3.370769 13 1 0 -1.230476 1.405781 3.574835 14 1 0 -2.197699 1.843086 2.131737 15 6 0 -1.085267 -1.340399 3.043014 16 1 0 -2.015354 -1.713569 3.489676 17 1 0 -0.633778 -2.167321 2.494226 18 1 0 -0.442767 -1.021199 3.866952 19 6 0 0.835691 1.181212 -0.600592 20 1 0 1.874073 1.097892 -0.272466 21 1 0 0.833593 1.113502 -1.696276 22 1 0 0.412471 2.144488 -0.317584 23 6 0 0.587429 -1.331551 -0.288976 24 1 0 1.586634 -1.402503 0.145612 25 1 0 -0.047531 -2.135102 0.083034 26 1 0 0.698711 -1.468308 -1.371139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.591782 0.000000 3 H 2.060199 0.973948 0.000000 4 C 2.626905 1.603004 2.055833 0.000000 5 C 2.447008 2.411558 2.993062 1.537111 0.000000 6 C 1.527326 2.335847 3.074002 2.466928 1.524977 7 H 2.152643 2.704419 3.608666 2.880662 2.179566 8 H 2.162643 3.320443 3.934159 3.413222 2.168599 9 H 3.392075 3.288135 3.956492 2.168101 1.093636 10 H 2.868928 3.014132 3.314285 2.168025 1.090270 11 C 3.635542 2.433813 3.041341 1.511891 2.569610 12 H 4.528704 3.409769 3.924320 2.120335 2.927673 13 H 4.073810 2.618680 3.022902 2.158150 3.496800 14 H 3.585593 2.703419 3.530979 2.163410 2.720721 15 C 3.569170 2.494482 2.302478 1.517605 2.585479 16 H 4.444963 3.459905 3.386097 2.129776 2.892661 17 H 3.440070 2.746005 2.326775 2.172620 2.786864 18 H 4.096933 2.750256 2.363827 2.171814 3.525300 19 C 1.513192 2.436398 2.891037 3.803211 3.782826 20 H 2.166282 2.729166 2.858208 4.284668 4.534886 21 H 2.123989 3.409920 3.845139 4.631851 4.293771 22 H 2.156288 2.613657 3.284728 3.848411 3.931169 23 C 1.515945 2.521696 2.398585 3.355282 3.106727 24 H 2.163297 2.739738 2.277367 3.815417 3.941469 25 H 2.185128 2.840213 2.648338 3.150311 2.775948 26 H 2.119921 3.468599 3.452158 4.295974 3.760622 6 7 8 9 10 6 C 0.000000 7 H 1.090954 0.000000 8 H 1.093994 1.769825 0.000000 9 H 2.163588 2.417859 2.641486 0.000000 10 H 2.177712 3.070816 2.416817 1.762176 0.000000 11 C 3.306796 3.216186 4.330239 2.637853 3.434269 12 H 3.975099 3.917230 4.887734 2.667278 3.646130 13 H 4.095051 3.989494 5.167027 3.706381 4.288115 14 H 3.050301 2.612519 4.049659 2.616165 3.758084 15 C 3.700729 4.318006 4.481864 3.218276 2.599993 16 H 4.269136 4.846084 4.963176 3.205048 2.784624 17 H 3.749316 4.576253 4.342249 3.605837 2.430205 18 H 4.473572 4.974387 5.348597 4.135348 3.662527 19 C 2.575891 2.638480 3.077644 4.575528 4.343910 20 H 3.513034 3.669580 4.032483 5.418098 5.003268 21 H 2.884066 2.943604 3.000605 5.027561 4.749427 22 H 2.765837 2.396033 3.423195 4.531011 4.708923 23 C 2.571692 3.481741 2.745223 4.163549 2.976032 24 H 3.497322 4.301372 3.798795 5.027612 3.834462 25 H 2.747231 3.798645 2.844103 3.811375 2.295879 26 H 2.938282 3.791291 2.724754 4.724255 3.572439 11 12 13 14 15 11 C 0.000000 12 H 1.096852 0.000000 13 H 1.090731 1.769655 0.000000 14 H 1.091044 1.772718 1.791448 0.000000 15 C 2.549875 2.779881 2.800968 3.493208 0.000000 16 H 2.839068 2.625858 3.217706 3.811436 1.097190 17 H 3.492863 3.791000 3.780321 4.319793 1.090326 18 H 2.760527 3.053989 2.568278 3.780858 1.092506 19 C 4.428642 5.446278 4.664082 4.135838 4.829541 20 H 4.931069 5.989295 4.953256 4.786945 5.069060 21 H 5.322066 6.284755 5.668370 4.937075 5.671378 22 H 4.092533 5.124833 4.289042 3.592075 5.067669 23 C 4.679118 5.453377 5.072160 4.867763 3.728290 24 H 5.077411 5.912209 5.251870 5.366537 3.941808 25 H 4.621265 5.214214 5.111740 4.964513 3.235728 26 H 5.575042 6.340778 6.036953 5.623581 4.762740 16 17 18 19 20 16 H 0.000000 17 H 1.762261 0.000000 18 H 1.759189 1.798460 0.000000 19 C 5.765285 4.790606 5.142374 0.000000 20 H 6.098006 4.960395 5.195486 1.092174 0.000000 21 H 6.557662 5.520623 6.093894 1.097776 1.763540 22 H 5.939206 5.252866 5.316328 1.089546 1.798244 23 C 4.604197 3.152153 4.292943 2.544153 2.749167 24 H 4.924819 3.321319 4.255847 2.792188 2.551350 25 H 3.956669 2.481647 3.964219 3.499337 3.777723 26 H 5.572596 4.147914 5.379635 2.762691 3.028851 21 22 23 24 25 21 H 0.000000 22 H 1.772306 0.000000 23 C 2.831850 3.480558 0.000000 24 H 3.207788 3.764885 1.091930 0.000000 25 H 3.807329 4.322845 1.089614 1.791958 0.000000 26 H 2.605695 3.774150 1.096432 1.758770 1.765251 26 26 H 0.000000 Stoichiometry C8H17O(1+) Framework group C1[X(C8H17O)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.315536 -0.019616 -0.013354 2 8 0 0.009492 -0.119850 -0.917772 3 1 0 0.006154 0.710780 -1.426315 4 6 0 -1.311294 -0.000198 -0.017311 5 6 0 -0.690175 -0.031580 1.388369 6 6 0 0.710056 -0.620427 1.253590 7 1 0 0.685278 -1.707471 1.164693 8 1 0 1.323569 -0.362622 2.121900 9 1 0 -1.301119 -0.651380 2.050664 10 1 0 -0.665345 0.974173 1.808526 11 6 0 -2.087115 -1.240952 -0.397373 12 1 0 -3.054905 -1.199183 0.117138 13 1 0 -2.277379 -1.269478 -1.471003 14 1 0 -1.569857 -2.147221 -0.078787 15 6 0 -1.973946 1.306359 -0.413451 16 1 0 -2.884973 1.420231 0.187289 17 1 0 -1.335592 2.164471 -0.201414 18 1 0 -2.283108 1.298775 -1.461272 19 6 0 2.314073 -0.890980 -0.743695 20 1 0 2.602549 -0.452168 -1.701333 21 1 0 3.220257 -0.952578 -0.127134 22 1 0 1.923475 -1.899249 -0.877625 23 6 0 1.718116 1.438381 0.087946 24 1 0 1.897445 1.865474 -0.900863 25 1 0 0.996508 2.041601 0.638099 26 1 0 2.669599 1.478723 0.631284 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4608218 1.2235621 1.1601274 Standard basis: 6-31G(d) (6D, 7F) There are 169 symmetry adapted cartesian basis functions of A symmetry. There are 169 symmetry adapted basis functions of A symmetry. 169 basis functions, 320 primitive gaussians, 169 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 524.9281273218 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 26. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 169 RedAO= T EigKep= 2.73D-03 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 Initial guess from the checkpoint file: "/scratch/webmo-13362/556341/Gau-16171.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999070 -0.043030 0.002810 0.000423 Ang= -4.94 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Inv3: Mode=1 IEnd= 8157603. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 1647. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1449 694. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 1647. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1646 485. Error on total polarization charges = 0.00766 SCF Done: E(RB3LYP) = -390.140111579 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0098 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.007536297 0.010706514 0.007689176 2 8 0.000324984 -0.019008210 -0.002101414 3 1 0.010004908 0.005030093 0.005885670 4 6 0.003396661 0.006140740 -0.007911859 5 6 -0.005830370 0.001474669 0.007016565 6 6 0.004122928 -0.004615030 -0.009253162 7 1 -0.001305117 0.001557410 0.000324361 8 1 -0.000155025 0.001601940 -0.000686799 9 1 -0.000323304 -0.001351123 0.000773018 10 1 -0.000112073 -0.001763373 -0.001268561 11 6 -0.005404637 -0.004132184 0.002989337 12 1 0.000132359 0.001427145 -0.000347332 13 1 0.001078609 0.001718890 0.000380176 14 1 0.000916012 0.001875907 -0.000071217 15 6 -0.006744091 0.002454837 0.002087419 16 1 0.000648767 0.000177324 -0.001145550 17 1 0.002040329 -0.001836686 0.000180878 18 1 0.002002901 -0.000497250 0.000313540 19 6 -0.000732076 -0.004111352 -0.007941551 20 1 0.000380571 0.001438536 0.001713189 21 1 -0.000150586 0.000831472 0.000919387 22 1 0.001129535 0.001943421 0.001423398 23 6 0.000220838 0.002531368 -0.004331099 24 1 0.001920087 -0.001620623 0.001277337 25 1 0.000224994 -0.001617157 0.001195474 26 1 -0.000250907 -0.000357280 0.000889617 ------------------------------------------------------------------- Cartesian Forces: Max 0.019008210 RMS 0.004176016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005744856 RMS 0.001580588 Search for a local minimum. Step number 5 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 4 DE= 3.52D-03 DEPred=-7.86D-04 R=-4.48D+00 Trust test=-4.48D+00 RLast= 1.39D+00 DXMaxT set to 7.14D-01 ITU= -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00315 0.00330 0.00345 0.00349 0.00366 Eigenvalues --- 0.00486 0.00989 0.02958 0.03109 0.03226 Eigenvalues --- 0.03724 0.04925 0.05056 0.05229 0.05311 Eigenvalues --- 0.05398 0.05407 0.05813 0.05908 0.05926 Eigenvalues --- 0.05946 0.05976 0.06342 0.06835 0.07291 Eigenvalues --- 0.07453 0.08501 0.08790 0.09291 0.10225 Eigenvalues --- 0.12539 0.13170 0.15900 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16019 0.16031 0.16165 0.16370 0.17050 Eigenvalues --- 0.17525 0.23592 0.25446 0.28027 0.28579 Eigenvalues --- 0.29140 0.29256 0.29293 0.29631 0.31115 Eigenvalues --- 0.32055 0.32094 0.32112 0.32146 0.32198 Eigenvalues --- 0.32204 0.32205 0.32237 0.32243 0.32254 Eigenvalues --- 0.32257 0.32263 0.32289 0.32293 0.32917 Eigenvalues --- 0.33770 0.44422 RFO step: Lambda=-9.02747016D-04 EMin= 3.14982956D-03 Quartic linear search produced a step of -0.63874. Iteration 1 RMS(Cart)= 0.08853160 RMS(Int)= 0.00835443 Iteration 2 RMS(Cart)= 0.00793639 RMS(Int)= 0.00325279 Iteration 3 RMS(Cart)= 0.00020061 RMS(Int)= 0.00324958 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00324958 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.00803 0.00073 -0.05773 0.01222 -0.04887 2.95916 R2 2.88623 0.00031 0.00881 -0.00001 0.01060 2.89683 R3 2.85952 0.00180 0.00518 0.00080 0.00598 2.86550 R4 2.86472 0.00195 0.00655 0.00096 0.00750 2.87223 R5 1.84050 0.00574 -0.00075 0.00766 0.00691 1.84740 R6 3.02924 0.00257 -0.06596 0.01453 -0.05494 2.97429 R7 2.90472 0.00057 0.00171 -0.00184 0.00138 2.90610 R8 2.85706 0.00323 0.00873 0.00212 0.01085 2.86791 R9 2.86786 0.00015 0.00166 -0.00021 0.00144 2.86930 R10 2.88179 0.00472 0.01358 0.00398 0.02128 2.90307 R11 2.06667 -0.00003 -0.00133 0.00001 -0.00133 2.06535 R12 2.06031 0.00190 0.00255 0.00180 0.00435 2.06466 R13 2.06160 0.00183 0.00170 0.00194 0.00364 2.06524 R14 2.06735 -0.00006 -0.00164 0.00001 -0.00163 2.06572 R15 2.07275 -0.00065 -0.00224 -0.00062 -0.00286 2.06989 R16 2.06118 0.00153 0.00271 0.00118 0.00389 2.06507 R17 2.06177 0.00121 0.00147 0.00120 0.00267 2.06444 R18 2.07339 -0.00107 -0.00206 -0.00112 -0.00317 2.07021 R19 2.06042 0.00215 0.00223 0.00208 0.00430 2.06472 R20 2.06454 0.00126 0.00099 0.00130 0.00229 2.06682 R21 2.06391 0.00078 0.00142 0.00080 0.00221 2.06612 R22 2.07450 -0.00098 -0.00253 -0.00094 -0.00347 2.07102 R23 2.05894 0.00164 0.00253 0.00140 0.00393 2.06287 R24 2.06345 0.00237 0.00136 0.00248 0.00384 2.06729 R25 2.05907 0.00147 0.00279 0.00119 0.00397 2.06305 R26 2.07196 -0.00086 -0.00189 -0.00088 -0.00277 2.06918 A1 1.69237 0.00195 0.00582 0.01539 0.01776 1.71013 A2 1.80384 0.00113 0.03134 -0.00206 0.03065 1.83449 A3 1.89275 -0.00159 -0.00522 -0.00687 -0.01084 1.88191 A4 2.02133 -0.00108 -0.00797 -0.00203 -0.00888 2.01245 A5 2.01328 0.00046 -0.00839 0.00194 -0.00560 2.00768 A6 1.99417 -0.00044 -0.00758 -0.00421 -0.01297 1.98120 A7 1.81912 0.00348 0.15436 -0.00565 0.17474 1.99386 A8 1.93069 -0.00063 0.05278 -0.00287 0.05130 1.98199 A9 1.79961 0.00472 0.16033 -0.00371 0.18239 1.98200 A10 1.75101 0.00139 -0.01360 0.00765 -0.00946 1.74154 A11 1.79296 0.00071 0.03157 -0.00316 0.02909 1.82205 A12 1.85189 -0.00035 0.01187 -0.00189 0.01199 1.86388 A13 2.00478 -0.00025 -0.00131 -0.00164 -0.00159 2.00319 A14 2.01831 -0.00017 -0.00876 0.00166 -0.00649 2.01182 A15 2.00078 -0.00083 -0.01220 -0.00189 -0.01515 1.98564 A16 1.87348 -0.00094 -0.00456 -0.00400 -0.00920 1.86428 A17 1.91734 0.00042 0.00379 -0.00403 0.00013 1.91746 A18 1.92068 0.00041 -0.00330 0.00673 0.00363 1.92431 A19 1.92583 0.00045 0.01196 -0.00358 0.00924 1.93508 A20 1.94911 0.00022 -0.01056 0.00724 -0.00373 1.94537 A21 1.87774 -0.00053 0.00268 -0.00241 0.00008 1.87783 A22 1.86024 0.00020 -0.00393 0.00778 0.00246 1.86271 A23 1.91068 -0.00018 0.00441 -0.00561 -0.00094 1.90973 A24 1.92130 0.00052 0.00043 0.00328 0.00413 1.92543 A25 1.95099 -0.00136 -0.00490 -0.01117 -0.01584 1.93515 A26 1.93241 0.00124 0.00537 0.00952 0.01537 1.94778 A27 1.88833 -0.00041 -0.00128 -0.00368 -0.00512 1.88321 A28 1.87926 0.00189 0.00460 0.00487 0.00946 1.88872 A29 1.93737 0.00040 -0.00084 0.00091 0.00006 1.93742 A30 1.94442 0.00046 0.00355 -0.00060 0.00295 1.94737 A31 1.88474 -0.00047 0.00141 0.00040 0.00179 1.88653 A32 1.88911 -0.00076 0.00188 -0.00097 0.00090 1.89002 A33 1.92666 -0.00149 -0.01025 -0.00438 -0.01464 1.91201 A34 1.88493 -0.00063 0.00062 -0.00043 0.00018 1.88511 A35 1.95107 0.00149 -0.00369 0.00355 -0.00012 1.95094 A36 1.94759 0.00053 0.00012 0.00120 0.00135 1.94894 A37 1.87337 -0.00028 0.00821 -0.00238 0.00582 1.87919 A38 1.86594 0.00057 0.00739 0.00093 0.00832 1.87427 A39 1.93656 -0.00174 -0.01152 -0.00307 -0.01455 1.92201 A40 1.94564 -0.00000 0.00167 -0.00103 0.00063 1.94627 A41 1.88174 0.00104 0.00123 0.00407 0.00529 1.88702 A42 1.93441 0.00098 0.00372 0.00008 0.00378 1.93819 A43 1.87232 0.00028 0.00445 0.00214 0.00658 1.87889 A44 1.93769 -0.00180 -0.01233 -0.00520 -0.01754 1.92015 A45 1.88919 -0.00045 0.00167 0.00035 0.00201 1.89120 A46 1.93830 0.00145 0.00163 0.00300 0.00467 1.94297 A47 1.97177 0.00064 -0.00902 0.00341 -0.00557 1.96620 A48 1.87440 0.00035 0.00696 -0.00007 0.00688 1.88128 A49 1.92778 -0.00168 -0.01120 -0.00262 -0.01374 1.91404 A50 1.86695 -0.00043 0.00775 -0.00207 0.00569 1.87263 A51 1.87982 -0.00039 0.00532 -0.00205 0.00324 1.88307 D1 2.44409 0.00369 0.30886 -0.07340 0.23176 2.67585 D2 0.52059 -0.00317 -0.09321 -0.06519 -0.15591 0.36469 D3 -1.76780 0.00350 0.31152 -0.07092 0.23754 -1.53025 D4 2.59190 -0.00336 -0.09054 -0.06272 -0.15012 2.44177 D5 0.35489 0.00282 0.31723 -0.08025 0.23358 0.58848 D6 -1.56860 -0.00403 -0.08484 -0.07204 -0.15409 -1.72268 D7 -0.72280 0.00224 0.06891 0.03272 0.10203 -0.62076 D8 1.39018 0.00063 0.06317 0.02078 0.08399 1.47417 D9 -2.81940 0.00034 0.06457 0.01482 0.07964 -2.73976 D10 -2.61673 0.00019 0.03212 0.02720 0.05965 -2.55708 D11 -0.50375 -0.00142 0.02638 0.01526 0.04160 -0.46215 D12 1.56985 -0.00171 0.02778 0.00930 0.03725 1.60710 D13 1.27116 0.00168 0.06327 0.03427 0.09767 1.36883 D14 -2.89905 0.00007 0.05753 0.02233 0.07963 -2.81942 D15 -0.82545 -0.00023 0.05893 0.01637 0.07528 -0.75018 D16 1.18497 -0.00211 0.00203 -0.02146 -0.01801 1.16696 D17 -3.04757 -0.00114 0.00916 -0.01696 -0.00637 -3.05394 D18 -0.98283 -0.00049 0.01409 -0.01402 0.00149 -0.98134 D19 3.01183 0.00040 0.02346 -0.00535 0.01679 3.02862 D20 -1.22071 0.00137 0.03059 -0.00085 0.02842 -1.19228 D21 0.84403 0.00202 0.03552 0.00209 0.03629 0.88032 D22 -0.86796 -0.00068 -0.00771 -0.00974 -0.01756 -0.88552 D23 1.18269 0.00029 -0.00058 -0.00524 -0.00592 1.17676 D24 -3.03576 0.00094 0.00435 -0.00230 0.00194 -3.03382 D25 -1.01269 0.00075 -0.03710 0.04077 0.00204 -1.01065 D26 1.16453 0.00015 -0.05730 0.04224 -0.01672 1.14781 D27 -3.04837 0.00028 -0.05155 0.04167 -0.01152 -3.05989 D28 -2.88767 -0.00088 -0.03692 0.02526 -0.01020 -2.89787 D29 -0.71046 -0.00149 -0.05712 0.02673 -0.02897 -0.73942 D30 1.35983 -0.00136 -0.05137 0.02616 -0.02376 1.33607 D31 0.98862 0.00086 -0.00609 0.03134 0.02546 1.01408 D32 -3.11735 0.00026 -0.02629 0.03281 0.00670 -3.11065 D33 -1.04706 0.00038 -0.02055 0.03224 0.01190 -1.03516 D34 -0.13023 0.00319 0.09235 0.06835 0.15836 0.02812 D35 -2.20092 0.00273 0.08841 0.06844 0.15387 -2.04706 D36 1.97624 0.00348 0.08100 0.07287 0.15147 2.12771 D37 -2.06637 -0.00284 -0.30392 0.07774 -0.22238 -2.28875 D38 2.14613 -0.00330 -0.30786 0.07782 -0.22687 1.91925 D39 0.04010 -0.00255 -0.31527 0.08225 -0.22927 -0.18917 D40 -0.32990 -0.00105 -0.05224 -0.04183 -0.09262 -0.42252 D41 -2.42426 -0.00126 -0.06611 -0.03283 -0.09833 -2.52259 D42 1.79461 -0.00112 -0.06968 -0.03151 -0.10072 1.69389 D43 1.57856 0.00046 -0.02374 -0.04182 -0.06476 1.51380 D44 -0.51580 0.00024 -0.03761 -0.03282 -0.07048 -0.58627 D45 -2.58012 0.00038 -0.04119 -0.03150 -0.07287 -2.65298 D46 -2.31245 -0.00140 -0.05469 -0.04489 -0.09847 -2.41092 D47 1.87638 -0.00162 -0.06856 -0.03589 -0.10418 1.77219 D48 -0.18794 -0.00148 -0.07214 -0.03457 -0.10658 -0.29452 D49 -3.06198 0.00048 -0.03831 0.02157 -0.01853 -3.08051 D50 -1.00246 0.00127 -0.03428 0.02551 -0.01055 -1.01301 D51 1.15233 -0.00003 -0.04558 0.02007 -0.02730 1.12504 D52 1.33814 -0.00144 -0.03967 0.01503 -0.02321 1.31493 D53 -2.88552 -0.00065 -0.03565 0.01898 -0.01523 -2.90075 D54 -0.73073 -0.00195 -0.04695 0.01354 -0.03198 -0.76271 D55 -1.06163 0.00011 -0.01054 0.01653 0.00634 -1.05529 D56 0.99789 0.00090 -0.00651 0.02048 0.01432 1.01222 D57 -3.13050 -0.00040 -0.01782 0.01504 -0.00242 -3.13292 D58 -3.14095 -0.00016 0.04806 -0.02905 0.02038 -3.12057 D59 -1.08395 -0.00002 0.05634 -0.03017 0.02755 -1.05640 D60 1.09628 -0.00077 0.03860 -0.03060 0.00935 1.10563 D61 -1.21735 0.00122 0.03460 -0.02015 0.01312 -1.20423 D62 0.83965 0.00136 0.04288 -0.02128 0.02029 0.85994 D63 3.01988 0.00061 0.02513 -0.02170 0.00209 3.02197 D64 1.17654 -0.00038 0.00867 -0.02311 -0.01448 1.16206 D65 -3.04965 -0.00025 0.01695 -0.02424 -0.00731 -3.05696 D66 -0.86942 -0.00100 -0.00079 -0.02466 -0.02551 -0.89493 D67 0.71379 -0.00125 -0.01233 0.00488 -0.00814 0.70565 D68 -1.37324 -0.00038 -0.01248 0.01318 0.00040 -1.37284 D69 2.80322 0.00020 -0.01121 0.01887 0.00719 2.81041 D70 2.80273 -0.00105 -0.00364 -0.00446 -0.00833 2.79440 D71 0.71570 -0.00019 -0.00380 0.00384 0.00021 0.71591 D72 -1.39103 0.00040 -0.00253 0.00953 0.00700 -1.38403 D73 -1.39284 -0.00127 0.00070 -0.00515 -0.00449 -1.39733 D74 2.80332 -0.00041 0.00054 0.00315 0.00405 2.80737 D75 0.69659 0.00018 0.00181 0.00884 0.01084 0.70743 Item Value Threshold Converged? Maximum Force 0.005745 0.000450 NO RMS Force 0.001581 0.000300 NO Maximum Displacement 0.316566 0.001800 NO RMS Displacement 0.090615 0.001200 NO Predicted change in Energy=-2.905005D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006400 0.021470 -0.063620 2 8 0 -0.035025 0.158141 1.496063 3 1 0 0.724473 -0.258167 1.949446 4 6 0 -1.426424 -0.207937 2.134223 5 6 0 -2.198757 -0.607182 0.865734 6 6 0 -1.516718 0.104759 -0.312394 7 1 0 -1.819564 1.153681 -0.361672 8 1 0 -1.770572 -0.363443 -1.267007 9 1 0 -3.243598 -0.299144 0.954752 10 1 0 -2.184017 -1.692368 0.739750 11 6 0 -1.894228 1.081153 2.784313 12 1 0 -2.836321 0.879566 3.305455 13 1 0 -1.168083 1.434581 3.520514 14 1 0 -2.073166 1.863151 2.042746 15 6 0 -1.173858 -1.334225 3.120696 16 1 0 -2.135056 -1.620039 3.561778 17 1 0 -0.758478 -2.217565 2.629825 18 1 0 -0.520780 -1.016038 3.938290 19 6 0 0.797206 1.211843 -0.549996 20 1 0 1.843968 1.141719 -0.242141 21 1 0 0.772523 1.214981 -1.645653 22 1 0 0.364896 2.148748 -0.193679 23 6 0 0.628192 -1.317593 -0.401778 24 1 0 1.634748 -1.398384 0.019022 25 1 0 0.023276 -2.164689 -0.072610 26 1 0 0.725005 -1.376392 -1.490867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.565921 0.000000 3 H 2.159817 0.977602 0.000000 4 C 2.626710 1.573929 2.159403 0.000000 5 C 2.462789 2.380078 3.137119 1.537842 0.000000 6 C 1.532934 2.338542 3.204774 2.468170 1.536237 7 H 2.158309 2.761676 3.715737 2.870200 2.179668 8 H 2.169931 3.304350 4.072088 3.422131 2.188912 9 H 3.408713 3.285889 4.091050 2.168315 1.092934 10 H 2.885248 2.935057 3.461158 2.173024 1.092573 11 C 3.577365 2.442985 3.057511 1.517633 2.573744 12 H 4.482795 3.411981 3.976487 2.131257 2.927310 13 H 4.023980 2.647929 2.985870 2.164812 3.504132 14 H 3.478519 2.712921 3.512190 2.171647 2.739284 15 C 3.652497 2.482646 2.476568 1.518369 2.581446 16 H 4.513229 3.440818 3.554042 2.129344 2.880727 17 H 3.582394 2.729978 2.549765 2.174943 2.789221 18 H 4.166089 2.753022 2.465872 2.174369 3.524681 19 C 1.516355 2.447295 2.900591 3.763686 3.780071 20 H 2.170413 2.742152 2.831255 4.261941 4.541990 21 H 2.129323 3.411659 3.885512 4.598643 4.296027 22 H 2.163352 2.641530 3.242764 3.765888 3.910221 23 C 1.519916 2.493881 2.580679 3.447329 3.178507 24 H 2.171677 2.718926 2.419759 3.906662 4.004832 25 H 2.186378 2.803511 2.866220 3.286430 2.871193 26 H 2.127441 3.442991 3.617483 4.374381 3.833229 6 7 8 9 10 6 C 0.000000 7 H 1.092878 0.000000 8 H 1.093133 1.767398 0.000000 9 H 2.179658 2.423128 2.666487 0.000000 10 H 2.186769 3.073427 2.442141 1.763522 0.000000 11 C 3.268861 3.147706 4.302945 2.659569 3.457836 12 H 3.928169 3.815331 4.856778 2.661021 3.690960 13 H 4.071997 3.946479 5.149392 3.727828 4.306110 14 H 2.991365 2.519700 4.000469 2.688710 3.788377 15 C 3.738227 4.328222 4.533258 3.169626 2.611052 16 H 4.285612 4.815238 5.002903 3.125734 2.823378 17 H 3.824234 4.630363 4.432539 3.558375 2.424949 18 H 4.507372 4.988406 5.392864 4.102338 3.668029 19 C 2.576109 2.624182 3.096629 4.568966 4.357244 20 H 3.517732 3.665501 4.047316 5.421437 5.022034 21 H 2.872421 2.893317 3.016973 5.018358 4.783718 22 H 2.780730 2.406293 3.467472 4.509135 4.703448 23 C 2.575211 3.478550 2.722699 4.227076 3.058114 24 H 3.507280 4.311639 3.784333 5.087453 3.897286 25 H 2.753084 3.806731 2.808730 3.899770 2.398992 26 H 2.933928 3.761806 2.702608 4.784489 3.679390 11 12 13 14 15 11 C 0.000000 12 H 1.095338 0.000000 13 H 1.092790 1.771245 0.000000 14 H 1.092456 1.773211 1.785118 0.000000 15 C 2.542860 2.774670 2.797531 3.491983 0.000000 16 H 2.821150 2.608735 3.204285 3.800513 1.095510 17 H 3.492182 3.790267 3.781438 4.327275 1.092604 18 H 2.759753 3.058681 2.568867 3.780572 1.093716 19 C 4.287017 5.308242 4.525597 3.922443 4.882780 20 H 4.810115 5.878713 4.828644 4.591854 5.152306 21 H 5.172433 6.135937 5.522994 4.703442 5.744992 22 H 3.887394 4.909435 4.081089 3.320740 5.048163 23 C 4.718872 5.529369 5.117171 4.836338 3.956701 24 H 5.123339 5.998346 5.304904 5.336825 4.184826 25 H 4.730150 5.371788 5.223469 5.009322 3.509987 26 H 5.583643 6.385695 6.049736 5.550750 4.987382 16 17 18 19 20 16 H 0.000000 17 H 1.766504 0.000000 18 H 1.764218 1.792274 0.000000 19 C 5.790026 4.928718 5.181241 0.000000 20 H 6.158713 5.128910 5.265355 1.093345 0.000000 21 H 6.603687 5.692631 6.150650 1.095939 1.767259 22 H 5.878518 5.319665 5.279533 1.091626 1.790003 23 C 4.841155 3.453031 4.499696 2.539405 2.748056 24 H 5.177998 3.635228 4.489226 2.799739 2.562051 25 H 4.261903 2.813733 4.207460 3.496832 3.778359 26 H 5.811070 4.459642 5.581898 2.754888 3.025273 21 22 23 24 25 21 H 0.000000 22 H 1.773784 0.000000 23 C 2.825241 3.482549 0.000000 24 H 3.216247 3.773581 1.093963 0.000000 25 H 3.802368 4.328638 1.091717 1.786746 0.000000 26 H 2.596426 3.773459 1.094964 1.762918 1.767849 26 26 H 0.000000 Stoichiometry C8H17O(1+) Framework group C1[X(C8H17O)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.314054 -0.014709 -0.020625 2 8 0 0.005421 -0.047106 -0.880008 3 1 0 0.004706 0.575484 -1.633724 4 6 0 -1.312595 0.003207 -0.021199 5 6 0 -0.703182 0.109430 1.386740 6 6 0 0.709455 -0.488847 1.305851 7 1 0 0.671122 -1.580986 1.317924 8 1 0 1.332119 -0.165227 2.144003 9 1 0 -1.319549 -0.442606 2.100780 10 1 0 -0.677529 1.152751 1.710065 11 6 0 -2.005796 -1.314194 -0.316389 12 1 0 -2.968928 -1.318737 0.205265 13 1 0 -2.198890 -1.424114 -1.386353 14 1 0 -1.419612 -2.164977 0.038600 15 6 0 -2.091438 1.221694 -0.483949 16 1 0 -3.004795 1.288268 0.117290 17 1 0 -1.527024 2.144972 -0.333028 18 1 0 -2.395075 1.133167 -1.530936 19 6 0 2.252884 -0.997473 -0.693015 20 1 0 2.557667 -0.647614 -1.683019 21 1 0 3.155893 -1.081660 -0.077736 22 1 0 1.796122 -1.985928 -0.770291 23 6 0 1.832873 1.413911 -0.016705 24 1 0 2.020543 1.771780 -1.033300 25 1 0 1.161023 2.103865 0.497519 26 1 0 2.791299 1.420303 0.512753 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4642283 1.2098023 1.1500703 Standard basis: 6-31G(d) (6D, 7F) There are 169 symmetry adapted cartesian basis functions of A symmetry. There are 169 symmetry adapted basis functions of A symmetry. 169 basis functions, 320 primitive gaussians, 169 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 523.8283493023 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 26. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 169 RedAO= T EigKep= 2.79D-03 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/556341/Gau-16171.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999984 -0.005563 0.000355 -0.000823 Ang= -0.65 deg. B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999292 0.037518 -0.002440 -0.001243 Ang= 4.31 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. Inv3: Mode=1 IEnd= 8256843. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 1654. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1459 693. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 1654. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 1454 728. Error on total polarization charges = 0.00784 SCF Done: E(RB3LYP) = -390.144561100 A.U. after 9 cycles NFock= 9 Conv=0.88D-08 -V/T= 2.0101 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.001909786 -0.000033339 0.005638736 2 8 -0.001058873 0.002105801 -0.000673203 3 1 0.000293770 -0.001230949 -0.000140889 4 6 0.003978324 -0.001710323 -0.004000569 5 6 -0.001401746 0.002047257 0.002746167 6 6 0.002213066 -0.001352858 -0.001425663 7 1 -0.000692976 0.000585144 -0.000038209 8 1 0.000140711 0.000220809 0.000025969 9 1 -0.000310608 -0.000544590 0.000160728 10 1 0.000733387 -0.000528510 -0.000510424 11 6 -0.001614240 -0.001271363 0.000446522 12 1 -0.000112067 0.000360902 -0.000326370 13 1 0.000353984 0.000542932 -0.000099038 14 1 0.000583676 0.000809735 0.000004870 15 6 -0.003036195 0.000730205 0.000150538 16 1 0.000195947 -0.000115108 -0.000178567 17 1 0.001001169 -0.000352787 -0.000025342 18 1 0.000755737 -0.000183517 0.000203534 19 6 -0.000651426 -0.001115092 -0.002789988 20 1 0.000362463 0.000497426 0.000770805 21 1 -0.000209256 0.000239870 0.000237835 22 1 0.000515303 0.000603020 0.000718089 23 6 -0.000589387 0.001188199 -0.002433291 24 1 0.000514290 -0.000457719 0.000407594 25 1 -0.000030776 -0.000548742 0.001075944 26 1 -0.000024490 -0.000486402 0.000054220 ------------------------------------------------------------------- Cartesian Forces: Max 0.005638736 RMS 0.001349999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001956505 RMS 0.000459562 Search for a local minimum. Step number 6 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 6 DE= -9.27D-04 DEPred=-2.91D-03 R= 3.19D-01 Trust test= 3.19D-01 RLast= 6.90D-01 DXMaxT set to 7.14D-01 ITU= 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00329 0.00344 0.00350 0.00386 Eigenvalues --- 0.00438 0.00545 0.02976 0.03063 0.03346 Eigenvalues --- 0.03854 0.04939 0.05058 0.05273 0.05346 Eigenvalues --- 0.05416 0.05442 0.05821 0.05859 0.05869 Eigenvalues --- 0.05876 0.06049 0.06734 0.07000 0.07309 Eigenvalues --- 0.07389 0.08360 0.08691 0.09864 0.10173 Eigenvalues --- 0.12942 0.13184 0.15971 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16015 Eigenvalues --- 0.16028 0.16034 0.16217 0.16432 0.17041 Eigenvalues --- 0.17768 0.24378 0.25408 0.28055 0.28964 Eigenvalues --- 0.29145 0.29256 0.29317 0.29869 0.31262 Eigenvalues --- 0.32059 0.32094 0.32112 0.32145 0.32198 Eigenvalues --- 0.32204 0.32206 0.32238 0.32244 0.32255 Eigenvalues --- 0.32257 0.32263 0.32289 0.32309 0.32773 Eigenvalues --- 0.33822 0.44531 RFO step: Lambda=-4.13116063D-04 EMin= 2.34146971D-03 Quartic linear search produced a step of 0.03775. Iteration 1 RMS(Cart)= 0.01960625 RMS(Int)= 0.00045095 Iteration 2 RMS(Cart)= 0.00036173 RMS(Int)= 0.00026148 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00026148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95916 -0.00196 0.00157 0.00113 0.00293 2.96209 R2 2.89683 -0.00133 -0.00012 -0.00451 -0.00477 2.89205 R3 2.86550 0.00052 -0.00008 0.00143 0.00135 2.86684 R4 2.87223 0.00041 -0.00010 0.00072 0.00062 2.87284 R5 1.84740 0.00069 0.00031 -0.00083 -0.00053 1.84687 R6 2.97429 -0.00142 0.00182 0.00408 0.00616 2.98046 R7 2.90610 -0.00188 -0.00005 -0.00507 -0.00522 2.90088 R8 2.86791 0.00063 -0.00011 0.00135 0.00125 2.86916 R9 2.86930 -0.00014 -0.00004 -0.00112 -0.00116 2.86814 R10 2.90307 -0.00031 0.00000 -0.00187 -0.00212 2.90094 R11 2.06535 0.00016 0.00003 0.00057 0.00060 2.06594 R12 2.06466 0.00059 0.00001 0.00119 0.00121 2.06587 R13 2.06524 0.00076 0.00004 0.00168 0.00172 2.06696 R14 2.06572 -0.00015 0.00004 -0.00039 -0.00035 2.06537 R15 2.06989 -0.00013 0.00002 -0.00024 -0.00022 2.06967 R16 2.06507 0.00035 -0.00001 0.00065 0.00064 2.06571 R17 2.06444 0.00048 0.00001 0.00093 0.00095 2.06539 R18 2.07021 -0.00021 0.00000 -0.00042 -0.00041 2.06980 R19 2.06472 0.00068 0.00003 0.00169 0.00172 2.06645 R20 2.06682 0.00055 0.00003 0.00110 0.00113 2.06795 R21 2.06612 0.00053 -0.00000 0.00094 0.00094 2.06706 R22 2.07102 -0.00023 0.00002 -0.00045 -0.00043 2.07059 R23 2.06287 0.00055 -0.00000 0.00110 0.00110 2.06397 R24 2.06729 0.00065 0.00006 0.00169 0.00176 2.06905 R25 2.06305 0.00077 -0.00001 0.00187 0.00186 2.06491 R26 2.06918 -0.00002 0.00001 0.00003 0.00003 2.06922 A1 1.71013 0.00070 0.00033 0.00425 0.00473 1.71486 A2 1.83449 -0.00005 -0.00069 0.00256 0.00178 1.83627 A3 1.88191 -0.00013 -0.00010 -0.00137 -0.00150 1.88041 A4 2.01245 -0.00030 0.00014 -0.00031 -0.00026 2.01219 A5 2.00768 -0.00050 0.00028 -0.00481 -0.00454 2.00314 A6 1.98120 0.00038 -0.00004 0.00093 0.00094 1.98215 A7 1.99386 -0.00005 -0.00253 -0.02290 -0.02746 1.96640 A8 1.98199 -0.00060 -0.00118 -0.01405 -0.01569 1.96630 A9 1.98200 0.00002 -0.00259 -0.02066 -0.02537 1.95663 A10 1.74154 0.00071 0.00045 0.00743 0.00806 1.74960 A11 1.82205 -0.00025 -0.00077 -0.00297 -0.00375 1.81829 A12 1.86388 0.00006 -0.00025 0.00176 0.00140 1.86527 A13 2.00319 -0.00028 0.00002 -0.00347 -0.00350 1.99968 A14 2.01182 -0.00046 0.00027 -0.00103 -0.00083 2.01099 A15 1.98564 0.00034 0.00015 -0.00027 -0.00007 1.98557 A16 1.86428 -0.00025 -0.00008 -0.00327 -0.00341 1.86087 A17 1.91746 0.00036 -0.00022 0.00417 0.00400 1.92147 A18 1.92431 -0.00012 0.00033 -0.00206 -0.00178 1.92253 A19 1.93508 0.00031 -0.00036 0.00602 0.00563 1.94071 A20 1.94537 -0.00029 0.00048 -0.00610 -0.00557 1.93980 A21 1.87783 -0.00000 -0.00016 0.00134 0.00120 1.87902 A22 1.86271 -0.00050 0.00033 -0.00553 -0.00526 1.85744 A23 1.90973 0.00033 -0.00030 0.00634 0.00602 1.91576 A24 1.92543 0.00017 0.00013 -0.00155 -0.00137 1.92406 A25 1.93515 0.00002 -0.00031 0.00072 0.00047 1.93562 A26 1.94778 0.00015 0.00026 0.00062 0.00086 1.94864 A27 1.88321 -0.00017 -0.00012 -0.00044 -0.00057 1.88264 A28 1.88872 0.00045 0.00009 0.00318 0.00326 1.89199 A29 1.93742 0.00006 0.00005 -0.00084 -0.00079 1.93663 A30 1.94737 0.00030 -0.00010 0.00114 0.00104 1.94841 A31 1.88653 0.00004 -0.00002 0.00236 0.00234 1.88887 A32 1.89002 -0.00020 -0.00008 -0.00023 -0.00031 1.88970 A33 1.91201 -0.00064 0.00005 -0.00541 -0.00536 1.90666 A34 1.88511 0.00021 -0.00003 0.00120 0.00116 1.88627 A35 1.95094 0.00006 0.00021 0.00025 0.00046 1.95141 A36 1.94894 0.00016 0.00004 0.00044 0.00048 1.94942 A37 1.87919 0.00005 -0.00027 0.00090 0.00063 1.87982 A38 1.87427 0.00007 -0.00012 0.00161 0.00148 1.87575 A39 1.92201 -0.00055 0.00013 -0.00417 -0.00404 1.91797 A40 1.94627 0.00002 -0.00007 -0.00087 -0.00095 1.94532 A41 1.88702 0.00024 0.00013 0.00272 0.00284 1.88986 A42 1.93819 0.00030 -0.00008 0.00072 0.00064 1.93883 A43 1.87889 0.00021 -0.00001 0.00334 0.00332 1.88221 A44 1.92015 -0.00069 0.00007 -0.00641 -0.00635 1.91380 A45 1.89120 -0.00006 -0.00002 0.00083 0.00081 1.89201 A46 1.94297 0.00030 0.00008 0.00190 0.00197 1.94494 A47 1.96620 -0.00040 0.00032 -0.00284 -0.00251 1.96368 A48 1.88128 0.00078 -0.00015 0.00448 0.00433 1.88560 A49 1.91404 -0.00043 0.00014 -0.00445 -0.00431 1.90973 A50 1.87263 -0.00022 -0.00024 0.00005 -0.00020 1.87243 A51 1.88307 -0.00000 -0.00019 0.00117 0.00098 1.88404 D1 2.67585 -0.00030 -0.00950 -0.04710 -0.05624 2.61961 D2 0.36469 0.00034 -0.00038 0.02071 0.02008 0.38477 D3 -1.53025 -0.00036 -0.00944 -0.04500 -0.05412 -1.58437 D4 2.44177 0.00027 -0.00032 0.02281 0.02220 2.46397 D5 0.58848 -0.00001 -0.00993 -0.04322 -0.05282 0.53565 D6 -1.72268 0.00062 -0.00080 0.02458 0.02350 -1.69919 D7 -0.62076 -0.00007 -0.00022 -0.01937 -0.01963 -0.64039 D8 1.47417 -0.00015 -0.00056 -0.01823 -0.01883 1.45534 D9 -2.73976 -0.00005 -0.00081 -0.01581 -0.01666 -2.75642 D10 -2.55708 -0.00031 0.00035 -0.02460 -0.02426 -2.58135 D11 -0.46215 -0.00038 0.00001 -0.02346 -0.02346 -0.48561 D12 1.60710 -0.00028 -0.00024 -0.02104 -0.02129 1.58581 D13 1.36883 -0.00001 -0.00005 -0.02026 -0.02032 1.34851 D14 -2.81942 -0.00008 -0.00039 -0.01911 -0.01952 -2.83895 D15 -0.75018 0.00002 -0.00064 -0.01670 -0.01735 -0.76752 D16 1.16696 -0.00051 -0.00080 0.00694 0.00609 1.17305 D17 -3.05394 -0.00009 -0.00078 0.01220 0.01137 -3.04257 D18 -0.98134 0.00017 -0.00078 0.01532 0.01449 -0.96685 D19 3.02862 0.00017 -0.00075 0.01331 0.01261 3.04123 D20 -1.19228 0.00059 -0.00073 0.01858 0.01789 -1.17439 D21 0.88032 0.00084 -0.00073 0.02170 0.02102 0.90133 D22 -0.88552 -0.00051 -0.00021 0.00648 0.00628 -0.87924 D23 1.17676 -0.00010 -0.00019 0.01175 0.01156 1.18833 D24 -3.03382 0.00016 -0.00018 0.01487 0.01469 -3.01913 D25 -1.01065 0.00031 0.00227 -0.02591 -0.02356 -1.03420 D26 1.14781 -0.00033 0.00275 -0.03244 -0.02960 1.11820 D27 -3.05989 -0.00006 0.00261 -0.02976 -0.02707 -3.08695 D28 -2.89787 -0.00021 0.00180 -0.02787 -0.02614 -2.92402 D29 -0.73942 -0.00085 0.00228 -0.03440 -0.03219 -0.77161 D30 1.33607 -0.00058 0.00214 -0.03172 -0.02965 1.30642 D31 1.01408 0.00038 0.00132 -0.02311 -0.02179 0.99229 D32 -3.11065 -0.00026 0.00181 -0.02964 -0.02783 -3.13848 D33 -1.03516 0.00001 0.00166 -0.02695 -0.02530 -1.06046 D34 0.02812 -0.00022 0.00052 -0.01424 -0.01345 0.01467 D35 -2.04706 -0.00010 0.00058 -0.01234 -0.01148 -2.05854 D36 2.12771 -0.00039 0.00093 -0.01138 -0.01018 2.11753 D37 -2.28875 0.00044 0.00957 0.05420 0.06348 -2.22528 D38 1.91925 0.00056 0.00963 0.05609 0.06545 1.98470 D39 -0.18917 0.00027 0.00998 0.05706 0.06675 -0.12242 D40 -0.42252 0.00022 -0.00041 0.00246 0.00196 -0.42055 D41 -2.52259 -0.00020 0.00019 -0.00518 -0.00503 -2.52762 D42 1.69389 -0.00036 0.00032 -0.00814 -0.00788 1.68601 D43 1.51380 0.00022 -0.00104 0.00193 0.00084 1.51464 D44 -0.58627 -0.00020 -0.00044 -0.00571 -0.00616 -0.59243 D45 -2.65298 -0.00036 -0.00032 -0.00868 -0.00900 -2.66198 D46 -2.41092 -0.00008 -0.00048 -0.00360 -0.00414 -2.41506 D47 1.77219 -0.00051 0.00012 -0.01124 -0.01114 1.76106 D48 -0.29452 -0.00066 0.00024 -0.01421 -0.01398 -0.30850 D49 -3.08051 -0.00004 0.00156 -0.02178 -0.02012 -3.10063 D50 -1.01301 0.00032 0.00163 -0.01744 -0.01572 -1.02872 D51 1.12504 -0.00025 0.00166 -0.02420 -0.02243 1.10260 D52 1.31493 -0.00060 0.00147 -0.02739 -0.02600 1.28892 D53 -2.90075 -0.00025 0.00153 -0.02305 -0.02160 -2.92235 D54 -0.76271 -0.00082 0.00157 -0.02980 -0.02832 -0.79102 D55 -1.05529 0.00005 0.00086 -0.02163 -0.02078 -1.07607 D56 1.01222 0.00041 0.00093 -0.01729 -0.01638 0.99584 D57 -3.13292 -0.00016 0.00096 -0.02404 -0.02310 3.12716 D58 -3.12057 -0.00014 -0.00207 0.01228 0.01015 -3.11042 D59 -1.05640 0.00010 -0.00229 0.01428 0.01193 -1.04448 D60 1.10563 -0.00045 -0.00193 0.00932 0.00733 1.11297 D61 -1.20423 0.00053 -0.00155 0.02184 0.02035 -1.18388 D62 0.85994 0.00077 -0.00177 0.02383 0.02213 0.88207 D63 3.02197 0.00022 -0.00141 0.01888 0.01753 3.03951 D64 1.16206 -0.00005 -0.00106 0.01494 0.01388 1.17594 D65 -3.05696 0.00019 -0.00128 0.01694 0.01566 -3.04130 D66 -0.89493 -0.00036 -0.00092 0.01198 0.01107 -0.88386 D67 0.70565 -0.00041 0.00042 0.00852 0.00889 0.71454 D68 -1.37284 -0.00053 0.00075 0.00381 0.00455 -1.36830 D69 2.81041 -0.00043 0.00093 0.00346 0.00436 2.81477 D70 2.79440 0.00005 -0.00010 0.01497 0.01484 2.80924 D71 0.71591 -0.00007 0.00023 0.01027 0.01049 0.72640 D72 -1.38403 0.00003 0.00041 0.00991 0.01031 -1.37372 D73 -1.39733 0.00006 -0.00021 0.01666 0.01641 -1.38092 D74 2.80737 -0.00005 0.00012 0.01196 0.01206 2.81943 D75 0.70743 0.00004 0.00030 0.01160 0.01188 0.71931 Item Value Threshold Converged? Maximum Force 0.001957 0.000450 NO RMS Force 0.000460 0.000300 NO Maximum Displacement 0.102234 0.001800 NO RMS Displacement 0.019680 0.001200 NO Predicted change in Energy=-2.173645D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007213 0.030499 -0.058097 2 8 0 -0.028579 0.180648 1.502021 3 1 0 0.712660 -0.286074 1.935488 4 6 0 -1.422378 -0.206195 2.130672 5 6 0 -2.191840 -0.605618 0.863844 6 6 0 -1.514506 0.118687 -0.307980 7 1 0 -1.821951 1.167592 -0.348587 8 1 0 -1.766458 -0.341958 -1.266550 9 1 0 -3.241715 -0.314573 0.954677 10 1 0 -2.158749 -1.690008 0.729257 11 6 0 -1.904561 1.076636 2.784170 12 1 0 -2.858077 0.873273 3.283134 13 1 0 -1.192014 1.423800 3.536952 14 1 0 -2.065076 1.868302 2.047926 15 6 0 -1.164663 -1.333808 3.113347 16 1 0 -2.126301 -1.640224 3.538816 17 1 0 -0.724405 -2.206779 2.623581 18 1 0 -0.526904 -1.010556 3.941773 19 6 0 0.803147 1.210512 -0.560474 20 1 0 1.852429 1.131598 -0.261693 21 1 0 0.765102 1.212311 -1.655523 22 1 0 0.388404 2.154219 -0.199479 23 6 0 0.614903 -1.317498 -0.385234 24 1 0 1.632065 -1.395831 0.012300 25 1 0 0.016040 -2.154680 -0.018510 26 1 0 0.683881 -1.403647 -1.474640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.567472 0.000000 3 H 2.143086 0.977322 0.000000 4 C 2.617141 1.577189 2.145429 0.000000 5 C 2.455039 2.388552 3.112339 1.535078 0.000000 6 C 1.530408 2.342631 3.187044 2.461922 1.535112 7 H 2.161166 2.759528 3.708693 2.862460 2.179697 8 H 2.166570 3.310336 4.049963 3.417300 2.188389 9 H 3.406874 3.296827 4.074296 2.169031 1.093249 10 H 2.865167 2.938391 3.416287 2.169771 1.093212 11 C 3.573907 2.442542 3.070356 1.518293 2.569077 12 H 4.472306 3.414404 3.988785 2.134163 2.912723 13 H 4.033536 2.653291 3.019294 2.165080 3.501956 14 H 3.470973 2.700650 3.517072 2.173349 2.745614 15 C 3.641302 2.486088 2.451416 1.517754 2.577910 16 H 4.496625 3.444495 3.530451 2.129511 2.868829 17 H 3.565273 2.727980 2.495543 2.175422 2.795310 18 H 4.165674 2.760378 2.467098 2.174617 3.522732 19 C 1.517068 2.450770 2.911663 3.768592 3.781131 20 H 2.170746 2.748306 2.852450 4.270534 4.543222 21 H 2.131882 3.415310 3.891436 4.597010 4.289007 22 H 2.164876 2.638932 3.258567 3.778901 3.924923 23 C 1.520244 2.494041 2.541485 3.422760 3.153533 24 H 2.174075 2.731719 2.403231 3.902865 3.996475 25 H 2.185661 2.787070 2.791967 3.237997 2.837759 26 H 2.130957 3.446462 3.588701 4.343788 3.791455 6 7 8 9 10 6 C 0.000000 7 H 1.093788 0.000000 8 H 1.092946 1.767619 0.000000 9 H 2.182949 2.431263 2.666643 0.000000 10 H 2.182267 3.072631 2.440160 1.765064 0.000000 11 C 3.260551 3.135166 4.294160 2.659039 3.455662 12 H 3.907772 3.788084 4.834051 2.641944 3.685344 13 H 4.073182 3.944601 5.149904 3.727111 4.302735 14 H 2.985728 2.508661 3.995019 2.710095 3.795950 15 C 3.733310 4.321344 4.530940 3.164307 2.607484 16 H 4.273862 4.805035 4.990644 3.111153 2.810187 17 H 3.824408 4.628689 4.438079 3.564061 2.431637 18 H 4.506767 4.982837 5.395382 4.096014 3.666720 19 C 2.574363 2.633985 3.084084 4.580663 4.341572 20 H 3.516302 3.675584 4.034532 5.433348 5.003299 21 H 2.865047 2.898780 2.995972 5.019870 4.760204 22 H 2.788589 2.425148 3.465974 4.539249 4.704108 23 C 2.569626 3.480700 2.720160 4.204131 3.012308 24 H 3.506743 4.316434 3.781013 5.080445 3.869217 25 H 2.755823 3.811122 2.832113 3.866012 2.346228 26 H 2.917448 3.762773 2.678552 4.743202 3.608284 11 12 13 14 15 11 C 0.000000 12 H 1.095224 0.000000 13 H 1.093127 1.772927 0.000000 14 H 1.092957 1.773322 1.782418 0.000000 15 C 2.542842 2.787057 2.790087 3.492759 0.000000 16 H 2.828424 2.630311 3.203301 3.812643 1.095291 17 H 3.492759 3.804509 3.772798 4.328401 1.093516 18 H 2.755786 3.068711 2.555844 3.773652 1.094311 19 C 4.305374 5.318986 4.562352 3.932320 4.882908 20 H 4.836866 5.900966 4.876855 4.606943 5.154800 21 H 5.182314 6.134550 5.553091 4.706991 5.740107 22 H 3.914209 4.930422 4.122153 3.339483 5.055014 23 C 4.703689 5.506178 5.114998 4.822020 3.925199 24 H 5.128750 6.000714 5.324369 5.335465 4.176365 25 H 4.688830 5.322584 5.187121 4.978512 3.446218 26 H 5.566803 6.353444 6.052230 5.538130 4.946880 16 17 18 19 20 16 H 0.000000 17 H 1.767471 0.000000 18 H 1.765482 1.790974 0.000000 19 C 5.789001 4.914213 5.193496 0.000000 20 H 6.160938 5.109759 5.283860 1.093843 0.000000 21 H 6.593810 5.676225 6.159557 1.095711 1.769621 22 H 5.890364 5.312844 5.291839 1.092205 1.786895 23 C 4.797553 3.411382 4.485635 2.541058 2.746781 24 H 5.159589 3.609622 4.500038 2.794315 2.551770 25 H 4.184359 2.744379 4.157842 3.498253 3.772411 26 H 5.752203 4.407233 5.563996 2.771958 3.043717 21 22 23 24 25 21 H 0.000000 22 H 1.774586 0.000000 23 C 2.834807 3.484053 0.000000 24 H 3.214913 3.767545 1.094892 0.000000 25 H 3.818054 4.328743 1.092701 1.785591 0.000000 26 H 2.623462 3.791010 1.094982 1.763548 1.769287 26 26 H 0.000000 Stoichiometry C8H17O(1+) Framework group C1[X(C8H17O)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.309687 -0.016003 -0.021871 2 8 0 0.006824 -0.054961 -0.892503 3 1 0 0.007631 0.617327 -1.601858 4 6 0 -1.307393 0.001863 -0.022370 5 6 0 -0.699715 0.097234 1.384079 6 6 0 0.707978 -0.508772 1.296186 7 1 0 0.663095 -1.601639 1.296582 8 1 0 1.333724 -0.198548 2.136861 9 1 0 -1.320932 -0.448307 2.099389 10 1 0 -0.660273 1.140809 1.707355 11 6 0 -2.007567 -1.312082 -0.319890 12 1 0 -2.959078 -1.327329 0.222245 13 1 0 -2.220901 -1.408481 -1.387655 14 1 0 -1.412925 -2.168717 0.007419 15 6 0 -2.083434 1.224837 -0.475883 16 1 0 -2.986575 1.301521 0.139030 17 1 0 -1.508456 2.144782 -0.338490 18 1 0 -2.402579 1.137514 -1.518974 19 6 0 2.268319 -0.978859 -0.696727 20 1 0 2.581395 -0.610046 -1.677773 21 1 0 3.163011 -1.068495 -0.070569 22 1 0 1.820743 -1.969523 -0.802430 23 6 0 1.807573 1.420188 0.002749 24 1 0 2.020735 1.787170 -1.006544 25 1 0 1.105854 2.097844 0.495057 26 1 0 2.748247 1.443368 0.562732 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4656768 1.2140167 1.1529409 Standard basis: 6-31G(d) (6D, 7F) There are 169 symmetry adapted cartesian basis functions of A symmetry. There are 169 symmetry adapted basis functions of A symmetry. 169 basis functions, 320 primitive gaussians, 169 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 524.1890136180 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 26. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 169 RedAO= T EigKep= 2.78D-03 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 Initial guess from the checkpoint file: "/scratch/webmo-13362/556341/Gau-16171.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999989 -0.004530 0.000512 -0.001408 Ang= -0.55 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Inv3: Mode=1 IEnd= 8127948. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 1641. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1450 707. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 1641. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1215 321. Error on total polarization charges = 0.00781 SCF Done: E(RB3LYP) = -390.144791430 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0101 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.001145549 0.001199512 0.003882620 2 8 -0.001366250 -0.000073151 -0.001184644 3 1 0.001102858 -0.000405313 0.000379744 4 6 0.002386659 0.000079637 -0.002319626 5 6 -0.001175581 0.000724597 0.001507940 6 6 0.000844703 -0.000954081 -0.001560705 7 1 -0.000057079 0.000179444 -0.000016942 8 1 0.000018883 0.000203820 -0.000107436 9 1 0.000109281 -0.000394886 0.000231290 10 1 0.000084159 -0.000157544 -0.000329632 11 6 -0.000751498 -0.000564762 0.000439073 12 1 0.000037120 0.000122828 -0.000225087 13 1 0.000128229 0.000321722 -0.000021733 14 1 0.000338095 0.000292108 -0.000068705 15 6 -0.001578149 0.000399542 0.000545967 16 1 0.000139640 -0.000108963 -0.000200686 17 1 0.000318949 -0.000211419 0.000219894 18 1 0.000363276 -0.000194312 0.000006744 19 6 -0.000172910 -0.000765272 -0.001351488 20 1 0.000112881 0.000252045 0.000398571 21 1 -0.000155280 0.000049172 0.000240556 22 1 0.000110771 0.000246906 0.000379081 23 6 -0.000071494 0.000316554 -0.001527406 24 1 0.000156544 -0.000122220 0.000266089 25 1 0.000348351 -0.000205563 0.000248329 26 1 -0.000126608 -0.000230401 0.000168191 ------------------------------------------------------------------- Cartesian Forces: Max 0.003882620 RMS 0.000825114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001439265 RMS 0.000270684 Search for a local minimum. Step number 7 out of a maximum of 156 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 6 7 DE= -2.30D-04 DEPred=-2.17D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.14D-01 DXNew= 1.2000D+00 6.4253D-01 Trust test= 1.06D+00 RLast= 2.14D-01 DXMaxT set to 7.14D-01 ITU= 1 0 -1 1 1 1 0 Eigenvalues --- 0.00258 0.00307 0.00332 0.00344 0.00352 Eigenvalues --- 0.00445 0.00825 0.02939 0.03045 0.03361 Eigenvalues --- 0.03652 0.04889 0.05081 0.05192 0.05331 Eigenvalues --- 0.05427 0.05450 0.05465 0.05813 0.05828 Eigenvalues --- 0.05849 0.05860 0.06685 0.06874 0.07272 Eigenvalues --- 0.07352 0.08265 0.08660 0.09616 0.10148 Eigenvalues --- 0.12881 0.13155 0.15886 0.15993 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16029 0.16061 0.16154 0.16426 0.16685 Eigenvalues --- 0.17749 0.23524 0.25390 0.27757 0.28140 Eigenvalues --- 0.29163 0.29255 0.29453 0.29753 0.31156 Eigenvalues --- 0.32077 0.32091 0.32112 0.32148 0.32198 Eigenvalues --- 0.32204 0.32204 0.32241 0.32241 0.32253 Eigenvalues --- 0.32258 0.32265 0.32289 0.32334 0.32486 Eigenvalues --- 0.33853 0.44434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-1.98978298D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.24774 -0.24774 Iteration 1 RMS(Cart)= 0.01865885 RMS(Int)= 0.00020809 Iteration 2 RMS(Cart)= 0.00024086 RMS(Int)= 0.00006025 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00006025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96209 -0.00144 0.00073 -0.01173 -0.01097 2.95113 R2 2.89205 -0.00043 -0.00118 0.00030 -0.00092 2.89114 R3 2.86684 -0.00012 0.00033 -0.00038 -0.00004 2.86680 R4 2.87284 0.00052 0.00015 0.00202 0.00217 2.87501 R5 1.84687 0.00120 -0.00013 0.00032 0.00019 1.84706 R6 2.98046 -0.00084 0.00153 -0.01183 -0.01025 2.97020 R7 2.90088 -0.00043 -0.00129 -0.00187 -0.00318 2.89770 R8 2.86916 0.00028 0.00031 0.00091 0.00122 2.87038 R9 2.86814 0.00033 -0.00029 0.00105 0.00077 2.86891 R10 2.90094 0.00033 -0.00053 0.00125 0.00068 2.90162 R11 2.06594 -0.00019 0.00015 -0.00069 -0.00054 2.06540 R12 2.06587 0.00019 0.00030 0.00020 0.00050 2.06637 R13 2.06696 0.00020 0.00043 0.00008 0.00050 2.06746 R14 2.06537 -0.00000 -0.00009 -0.00016 -0.00025 2.06512 R15 2.06967 -0.00016 -0.00005 -0.00058 -0.00064 2.06904 R16 2.06571 0.00018 0.00016 0.00041 0.00056 2.06627 R17 2.06539 0.00020 0.00023 0.00035 0.00058 2.06597 R18 2.06980 -0.00017 -0.00010 -0.00033 -0.00043 2.06937 R19 2.06645 0.00020 0.00043 0.00023 0.00066 2.06711 R20 2.06795 0.00016 0.00028 0.00001 0.00029 2.06824 R21 2.06706 0.00020 0.00023 0.00039 0.00063 2.06769 R22 2.07059 -0.00023 -0.00011 -0.00068 -0.00078 2.06981 R23 2.06397 0.00029 0.00027 0.00064 0.00092 2.06488 R24 2.06905 0.00024 0.00043 0.00013 0.00056 2.06961 R25 2.06491 0.00006 0.00046 0.00008 0.00054 2.06545 R26 2.06922 -0.00015 0.00001 -0.00038 -0.00037 2.06884 A1 1.71486 0.00038 0.00117 0.00519 0.00637 1.72123 A2 1.83627 -0.00007 0.00044 0.00241 0.00285 1.83912 A3 1.88041 0.00008 -0.00037 0.00252 0.00217 1.88258 A4 2.01219 -0.00020 -0.00006 -0.00277 -0.00286 2.00933 A5 2.00314 -0.00002 -0.00113 -0.00266 -0.00381 1.99933 A6 1.98215 -0.00008 0.00023 -0.00228 -0.00207 1.98008 A7 1.96640 -0.00008 -0.00680 0.01410 0.00684 1.97323 A8 1.96630 0.00003 -0.00389 0.00598 0.00188 1.96818 A9 1.95663 0.00024 -0.00628 0.01732 0.01058 1.96722 A10 1.74960 0.00034 0.00200 0.00009 0.00211 1.75171 A11 1.81829 -0.00025 -0.00093 0.00058 -0.00035 1.81795 A12 1.86527 0.00027 0.00035 0.00616 0.00650 1.87177 A13 1.99968 -0.00004 -0.00087 -0.00146 -0.00234 1.99734 A14 2.01099 -0.00022 -0.00021 -0.00161 -0.00185 2.00914 A15 1.98557 -0.00003 -0.00002 -0.00218 -0.00220 1.98337 A16 1.86087 -0.00039 -0.00085 -0.00050 -0.00139 1.85948 A17 1.92147 0.00017 0.00099 0.00098 0.00198 1.92345 A18 1.92253 0.00011 -0.00044 -0.00108 -0.00156 1.92097 A19 1.94071 0.00023 0.00140 0.00499 0.00640 1.94711 A20 1.93980 0.00003 -0.00138 -0.00474 -0.00612 1.93368 A21 1.87902 -0.00013 0.00030 0.00035 0.00066 1.87968 A22 1.85744 -0.00018 -0.00130 -0.00022 -0.00160 1.85584 A23 1.91576 -0.00015 0.00149 -0.00008 0.00143 1.91718 A24 1.92406 0.00023 -0.00034 -0.00045 -0.00075 1.92331 A25 1.93562 -0.00008 0.00012 0.00039 0.00054 1.93616 A26 1.94864 0.00026 0.00021 0.00078 0.00100 1.94964 A27 1.88264 -0.00009 -0.00014 -0.00043 -0.00058 1.88206 A28 1.89199 0.00013 0.00081 0.00008 0.00089 1.89288 A29 1.93663 0.00018 -0.00020 0.00037 0.00018 1.93681 A30 1.94841 -0.00006 0.00026 -0.00015 0.00011 1.94852 A31 1.88887 0.00002 0.00058 0.00158 0.00216 1.89103 A32 1.88970 0.00002 -0.00008 0.00091 0.00083 1.89053 A33 1.90666 -0.00028 -0.00133 -0.00269 -0.00401 1.90264 A34 1.88627 0.00002 0.00029 0.00029 0.00058 1.88685 A35 1.95141 0.00031 0.00011 0.00024 0.00036 1.95176 A36 1.94942 0.00015 0.00012 0.00069 0.00081 1.95023 A37 1.87982 -0.00015 0.00016 0.00031 0.00046 1.88028 A38 1.87575 0.00007 0.00037 0.00183 0.00219 1.87794 A39 1.91797 -0.00041 -0.00100 -0.00323 -0.00423 1.91374 A40 1.94532 0.00005 -0.00024 0.00053 0.00029 1.94562 A41 1.88986 0.00001 0.00070 -0.00036 0.00034 1.89020 A42 1.93883 -0.00005 0.00016 -0.00076 -0.00060 1.93823 A43 1.88221 0.00017 0.00082 0.00259 0.00341 1.88562 A44 1.91380 -0.00024 -0.00157 -0.00273 -0.00431 1.90949 A45 1.89201 0.00008 0.00020 0.00089 0.00109 1.89310 A46 1.94494 -0.00009 0.00049 -0.00117 -0.00069 1.94425 A47 1.96368 0.00029 -0.00062 -0.00039 -0.00102 1.96266 A48 1.88560 0.00026 0.00107 0.00254 0.00361 1.88921 A49 1.90973 -0.00031 -0.00107 -0.00337 -0.00445 1.90528 A50 1.87243 0.00002 -0.00005 0.00204 0.00199 1.87442 A51 1.88404 -0.00018 0.00024 0.00064 0.00088 1.88492 D1 2.61961 0.00018 -0.01393 0.01672 0.00285 2.62245 D2 0.38477 -0.00011 0.00497 -0.02442 -0.01952 0.36525 D3 -1.58437 0.00010 -0.01341 0.01652 0.00318 -1.58119 D4 2.46397 -0.00019 0.00550 -0.02462 -0.01918 2.44479 D5 0.53565 0.00001 -0.01309 0.01646 0.00343 0.53908 D6 -1.69919 -0.00028 0.00582 -0.02468 -0.01893 -1.71812 D7 -0.64039 0.00019 -0.00486 0.01930 0.01442 -0.62597 D8 1.45534 -0.00009 -0.00467 0.01959 0.01491 1.47025 D9 -2.75642 -0.00015 -0.00413 0.01874 0.01461 -2.74181 D10 -2.58135 0.00012 -0.00601 0.01453 0.00851 -2.57284 D11 -0.48561 -0.00015 -0.00581 0.01482 0.00900 -0.47661 D12 1.58581 -0.00022 -0.00527 0.01397 0.00870 1.59452 D13 1.34851 0.00048 -0.00503 0.02421 0.01915 1.36766 D14 -2.83895 0.00021 -0.00484 0.02450 0.01964 -2.81930 D15 -0.76752 0.00014 -0.00430 0.02365 0.01935 -0.74817 D16 1.17305 -0.00027 0.00151 0.00201 0.00352 1.17657 D17 -3.04257 -0.00003 0.00282 0.00526 0.00808 -3.03449 D18 -0.96685 0.00004 0.00359 0.00568 0.00928 -0.95757 D19 3.04123 0.00005 0.00312 0.00837 0.01149 3.05272 D20 -1.17439 0.00030 0.00443 0.01163 0.01606 -1.15834 D21 0.90133 0.00037 0.00521 0.01204 0.01725 0.91858 D22 -0.87924 -0.00028 0.00156 -0.00136 0.00019 -0.87905 D23 1.18833 -0.00003 0.00286 0.00189 0.00475 1.19308 D24 -3.01913 0.00004 0.00364 0.00231 0.00595 -3.01319 D25 -1.03420 0.00024 -0.00584 -0.02129 -0.02713 -1.06133 D26 1.11820 -0.00002 -0.00733 -0.02689 -0.03422 1.08398 D27 -3.08695 0.00010 -0.00671 -0.02467 -0.03138 -3.11833 D28 -2.92402 -0.00025 -0.00648 -0.02774 -0.03421 -2.95823 D29 -0.77161 -0.00051 -0.00797 -0.03334 -0.04131 -0.81291 D30 1.30642 -0.00039 -0.00735 -0.03111 -0.03846 1.26796 D31 0.99229 0.00016 -0.00540 -0.01800 -0.02341 0.96888 D32 -3.13848 -0.00010 -0.00690 -0.02360 -0.03050 3.11420 D33 -1.06046 0.00002 -0.00627 -0.02138 -0.02766 -1.08812 D34 0.01467 0.00013 -0.00333 0.02152 0.01826 0.03294 D35 -2.05854 0.00013 -0.00284 0.02288 0.02011 -2.03843 D36 2.11753 0.00016 -0.00252 0.02216 0.01972 2.13725 D37 -2.22528 0.00002 0.01573 -0.01773 -0.00208 -2.22736 D38 1.98470 0.00001 0.01621 -0.01638 -0.00023 1.98446 D39 -0.12242 0.00004 0.01654 -0.01709 -0.00062 -0.12304 D40 -0.42055 0.00009 0.00049 -0.00902 -0.00853 -0.42909 D41 -2.52762 -0.00004 -0.00125 -0.01528 -0.01653 -2.54415 D42 1.68601 -0.00005 -0.00195 -0.01565 -0.01760 1.66841 D43 1.51464 -0.00003 0.00021 -0.00883 -0.00862 1.50602 D44 -0.59243 -0.00015 -0.00153 -0.01509 -0.01662 -0.60905 D45 -2.66198 -0.00017 -0.00223 -0.01546 -0.01769 -2.67968 D46 -2.41506 -0.00035 -0.00103 -0.01568 -0.01670 -2.43176 D47 1.76106 -0.00048 -0.00276 -0.02195 -0.02470 1.73635 D48 -0.30850 -0.00049 -0.00346 -0.02231 -0.02578 -0.33427 D49 -3.10063 -0.00009 -0.00498 -0.02220 -0.02718 -3.12781 D50 -1.02872 0.00011 -0.00389 -0.01999 -0.02388 -1.05260 D51 1.10260 -0.00016 -0.00556 -0.02328 -0.02883 1.07377 D52 1.28892 -0.00034 -0.00644 -0.02203 -0.02848 1.26044 D53 -2.92235 -0.00013 -0.00535 -0.01982 -0.02518 -2.94753 D54 -0.79102 -0.00040 -0.00702 -0.02311 -0.03013 -0.82116 D55 -1.07607 0.00006 -0.00515 -0.01553 -0.02068 -1.09675 D56 0.99584 0.00027 -0.00406 -0.01332 -0.01738 0.97846 D57 3.12716 -0.00000 -0.00572 -0.01661 -0.02233 3.10483 D58 -3.11042 -0.00013 0.00251 0.01184 0.01435 -3.09607 D59 -1.04448 -0.00012 0.00295 0.01255 0.01550 -1.02898 D60 1.11297 -0.00031 0.00182 0.00903 0.01083 1.12380 D61 -1.18388 0.00034 0.00504 0.01494 0.01999 -1.16389 D62 0.88207 0.00036 0.00548 0.01565 0.02114 0.90320 D63 3.03951 0.00016 0.00434 0.01213 0.01648 3.05598 D64 1.17594 0.00002 0.00344 0.00847 0.01191 1.18785 D65 -3.04130 0.00004 0.00388 0.00917 0.01305 -3.02825 D66 -0.88386 -0.00016 0.00274 0.00565 0.00839 -0.87547 D67 0.71454 -0.00041 0.00220 -0.00835 -0.00617 0.70837 D68 -1.36830 -0.00008 0.00113 -0.00834 -0.00722 -1.37552 D69 2.81477 -0.00010 0.00108 -0.00859 -0.00752 2.80725 D70 2.80924 -0.00033 0.00368 -0.00464 -0.00097 2.80827 D71 0.72640 0.00000 0.00260 -0.00463 -0.00202 0.72438 D72 -1.37372 -0.00001 0.00255 -0.00487 -0.00232 -1.37604 D73 -1.38092 -0.00032 0.00406 -0.00403 0.00002 -1.38091 D74 2.81943 0.00001 0.00299 -0.00402 -0.00103 2.81840 D75 0.71931 -0.00000 0.00294 -0.00426 -0.00134 0.71797 Item Value Threshold Converged? Maximum Force 0.001439 0.000450 NO RMS Force 0.000271 0.000300 YES Maximum Displacement 0.088715 0.001800 NO RMS Displacement 0.018656 0.001200 NO Predicted change in Energy=-1.022396D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007882 0.028764 -0.052987 2 8 0 -0.024877 0.161996 1.502896 3 1 0 0.719362 -0.301456 1.934951 4 6 0 -1.417377 -0.209576 2.130044 5 6 0 -2.190066 -0.611178 0.867912 6 6 0 -1.514389 0.111031 -0.306628 7 1 0 -1.826567 1.158571 -0.353103 8 1 0 -1.761845 -0.354727 -1.263750 9 1 0 -3.241331 -0.327562 0.962626 10 1 0 -2.149216 -1.695424 0.732151 11 6 0 -1.891910 1.082154 2.773028 12 1 0 -2.860720 0.897168 3.248387 13 1 0 -1.190009 1.417722 3.541343 14 1 0 -2.018130 1.877797 2.033944 15 6 0 -1.178295 -1.332175 3.123734 16 1 0 -2.146996 -1.634449 3.535328 17 1 0 -0.730695 -2.208986 2.646871 18 1 0 -0.550639 -1.007081 3.959329 19 6 0 0.794759 1.216431 -0.549613 20 1 0 1.846890 1.138363 -0.259536 21 1 0 0.744836 1.231997 -1.643660 22 1 0 0.382425 2.154811 -0.170939 23 6 0 0.619209 -1.313331 -0.399642 24 1 0 1.648115 -1.380855 -0.030541 25 1 0 0.042473 -2.156431 -0.010825 26 1 0 0.656116 -1.402947 -1.490128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.561669 0.000000 3 H 2.142389 0.977421 0.000000 4 C 2.609426 1.571763 2.147593 0.000000 5 C 2.453469 2.385172 3.114365 1.533397 0.000000 6 C 1.529923 2.344274 3.191311 2.459587 1.535471 7 H 2.161977 2.771999 3.721374 2.864486 2.180602 8 H 2.165501 3.307324 4.048569 3.414317 2.189321 9 H 3.407878 3.298050 4.078380 2.168776 1.092963 10 H 2.859122 2.925214 3.408609 2.167357 1.093475 11 C 3.556059 2.438388 3.071724 1.518940 2.566269 12 H 4.448807 3.410165 3.997349 2.135138 2.896817 13 H 4.030613 2.662640 3.030143 2.166002 3.501969 14 H 3.437339 2.683103 3.500401 2.174228 2.753941 15 C 3.648777 2.487978 2.465094 1.518160 2.575315 16 H 4.496453 3.444036 3.543175 2.130125 2.857279 17 H 3.580393 2.725512 2.499633 2.176300 2.801329 18 H 4.179264 2.770782 2.491770 2.175669 3.521550 19 C 1.517045 2.448761 2.912512 3.756009 3.776072 20 H 2.171187 2.750085 2.856601 4.264091 4.541921 21 H 2.131806 3.411477 3.893403 4.581936 4.280064 22 H 2.164793 2.634185 3.252929 3.758209 3.917604 23 C 1.521392 2.492206 2.546419 3.430054 3.160971 24 H 2.174824 2.744216 2.427107 3.929029 4.016374 25 H 2.186182 2.769655 2.772211 3.241099 2.853807 26 H 2.134494 3.445430 3.598396 4.339257 3.779948 6 7 8 9 10 6 C 0.000000 7 H 1.094054 0.000000 8 H 1.092817 1.767353 0.000000 9 H 2.187624 2.437477 2.673270 0.000000 10 H 2.178382 3.070369 2.435395 1.765469 0.000000 11 C 3.251136 3.127748 4.286855 2.661916 3.456346 12 H 3.881849 3.756133 4.809798 2.620980 3.682284 13 H 4.076708 3.954628 5.153397 3.728770 4.301548 14 H 2.975482 2.500395 3.990568 2.739992 3.805228 15 C 3.736735 4.325791 4.532764 3.152103 2.606589 16 H 4.267027 4.798284 4.981685 3.086149 2.803840 17 H 3.836641 4.641252 4.449101 3.560861 2.437642 18 H 4.514132 4.991504 5.401217 4.084336 3.666598 19 C 2.571598 2.629318 3.084599 4.578298 4.334607 20 H 3.515086 3.674703 4.032459 5.434391 4.998265 21 H 2.854526 2.878027 2.990898 5.011435 4.752874 22 H 2.791658 2.430087 3.477055 4.536381 4.695646 23 C 2.567042 3.477684 2.708325 4.210854 3.015150 24 H 3.507618 4.315802 3.768497 5.099264 3.885921 25 H 2.766352 3.820955 2.841042 3.882749 2.359670 26 H 2.898947 3.744050 2.645098 4.728906 3.590816 11 12 13 14 15 11 C 0.000000 12 H 1.094888 0.000000 13 H 1.093425 1.774281 0.000000 14 H 1.093264 1.773828 1.780367 0.000000 15 C 2.541894 2.795722 2.781451 3.492404 0.000000 16 H 2.833038 2.645907 3.198689 3.821863 1.095063 17 H 3.492269 3.814056 3.763517 4.328391 1.093866 18 H 2.751585 3.077024 2.542278 3.766054 1.094467 19 C 4.275063 5.281029 4.551456 3.876147 4.886902 20 H 4.814377 5.875822 4.873139 4.554689 5.167380 21 H 5.146068 6.086401 5.537363 4.644977 5.744689 22 H 3.871710 4.877648 4.098401 3.271225 5.044778 23 C 4.702117 5.504937 5.124772 4.802208 3.955446 24 H 5.143753 6.022488 5.352135 5.321867 4.235613 25 H 4.688295 5.326862 5.187628 4.970127 3.463399 26 H 5.553617 6.333419 6.056407 5.507627 4.965661 16 17 18 19 20 16 H 0.000000 17 H 1.767869 0.000000 18 H 1.766840 1.788727 0.000000 19 C 5.785170 4.927271 5.204293 0.000000 20 H 6.167707 5.127951 5.305648 1.094175 0.000000 21 H 6.587953 5.694402 6.171323 1.095296 1.771748 22 H 5.873064 5.312421 5.284628 1.092689 1.784845 23 C 4.820684 3.450460 4.523601 2.540277 2.745475 24 H 5.213694 3.676013 4.570919 2.782723 2.537402 25 H 4.200171 2.768374 4.175513 3.497488 3.764763 26 H 5.759014 4.437082 5.595494 2.786563 3.064402 21 22 23 24 25 21 H 0.000000 22 H 1.775341 0.000000 23 C 2.835853 3.483731 0.000000 24 H 3.200791 3.758008 1.095190 0.000000 25 H 3.826344 4.327587 1.092987 1.783253 0.000000 26 H 2.640904 3.804315 1.094784 1.764920 1.769924 26 26 H 0.000000 Stoichiometry C8H17O(1+) Framework group C1[X(C8H17O)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.305215 -0.014789 -0.024615 2 8 0 0.006003 -0.052824 -0.890302 3 1 0 0.008302 0.604981 -1.613240 4 6 0 -1.304155 0.002325 -0.023769 5 6 0 -0.701053 0.123623 1.380817 6 6 0 0.708540 -0.480500 1.304955 7 1 0 0.667316 -1.573466 1.331024 8 1 0 1.335512 -0.149292 2.136493 9 1 0 -1.325467 -0.403583 2.106578 10 1 0 -0.657455 1.174213 1.680900 11 6 0 -1.989217 -1.324690 -0.301075 12 1 0 -2.927141 -1.355065 0.262979 13 1 0 -2.223239 -1.429686 -1.363990 14 1 0 -1.371842 -2.170539 0.012952 15 6 0 -2.101127 1.207768 -0.489121 16 1 0 -2.995619 1.286982 0.137594 17 1 0 -1.534357 2.136936 -0.379757 18 1 0 -2.432516 1.098747 -1.526499 19 6 0 2.256088 -0.996525 -0.682991 20 1 0 2.576590 -0.644439 -1.668147 21 1 0 3.145423 -1.090685 -0.050623 22 1 0 1.795768 -1.982572 -0.781924 23 6 0 1.820767 1.416578 -0.019337 24 1 0 2.063494 1.757577 -1.031387 25 1 0 1.111657 2.113995 0.433865 26 1 0 2.745212 1.445744 0.566413 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4675867 1.2153138 1.1539920 Standard basis: 6-31G(d) (6D, 7F) There are 169 symmetry adapted cartesian basis functions of A symmetry. There are 169 symmetry adapted basis functions of A symmetry. 169 basis functions, 320 primitive gaussians, 169 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 524.4348741951 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 26. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 169 RedAO= T EigKep= 2.77D-03 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 Initial guess from the checkpoint file: "/scratch/webmo-13362/556341/Gau-16171.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999967 0.008083 -0.000474 -0.000615 Ang= 0.93 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Inv3: Mode=1 IEnd= 8207148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1654. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1654 191. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1654. Iteration 1 A^-1*A deviation from orthogonality is 1.47D-15 for 1221 1110. Error on total polarization charges = 0.00781 SCF Done: E(RB3LYP) = -390.144918531 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0100 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000226621 0.000346956 0.001648971 2 8 -0.000750557 0.000376316 -0.000722527 3 1 0.000890891 -0.000725838 0.000326642 4 6 0.001012666 0.000304699 -0.000679650 5 6 -0.000394547 -0.000295919 0.000339037 6 6 -0.000124562 -0.000234549 -0.000936036 7 1 -0.000002737 0.000051752 0.000019693 8 1 -0.000036010 0.000174074 -0.000067263 9 1 0.000101471 -0.000111353 0.000065658 10 1 -0.000192865 -0.000190853 -0.000106179 11 6 -0.000343642 -0.000081556 0.000368616 12 1 0.000023012 0.000103068 0.000003886 13 1 -0.000002264 0.000085742 -0.000029389 14 1 0.000048967 0.000004704 -0.000048418 15 6 -0.000375717 0.000255224 0.000294880 16 1 0.000068134 0.000003239 -0.000128446 17 1 0.000019792 -0.000083574 0.000055685 18 1 0.000091899 -0.000029809 -0.000041769 19 6 0.000100573 -0.000126740 -0.000503105 20 1 0.000019662 0.000055876 0.000081764 21 1 0.000047710 0.000075654 0.000058862 22 1 -0.000021145 0.000033835 0.000038214 23 6 0.000162066 0.000070393 -0.000338647 24 1 -0.000048225 0.000015491 0.000184115 25 1 0.000027628 -0.000101712 -0.000063008 26 1 -0.000095578 0.000024879 0.000178413 ------------------------------------------------------------------- Cartesian Forces: Max 0.001648971 RMS 0.000353464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001169109 RMS 0.000155101 Search for a local minimum. Step number 8 out of a maximum of 156 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 6 7 8 DE= -1.27D-04 DEPred=-1.02D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.62D-01 DXNew= 1.2000D+00 4.8606D-01 Trust test= 1.24D+00 RLast= 1.62D-01 DXMaxT set to 7.14D-01 ITU= 1 1 0 -1 1 1 1 0 Eigenvalues --- 0.00222 0.00330 0.00343 0.00348 0.00385 Eigenvalues --- 0.00447 0.00828 0.02766 0.03134 0.03387 Eigenvalues --- 0.03470 0.04722 0.05007 0.05197 0.05328 Eigenvalues --- 0.05392 0.05437 0.05473 0.05793 0.05806 Eigenvalues --- 0.05838 0.05848 0.06677 0.06899 0.07258 Eigenvalues --- 0.07340 0.08058 0.08608 0.09654 0.10149 Eigenvalues --- 0.12910 0.13144 0.15800 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16009 Eigenvalues --- 0.16049 0.16097 0.16120 0.16310 0.16730 Eigenvalues --- 0.17792 0.22601 0.25315 0.28013 0.28659 Eigenvalues --- 0.29179 0.29260 0.29515 0.30006 0.31120 Eigenvalues --- 0.32079 0.32090 0.32125 0.32151 0.32199 Eigenvalues --- 0.32204 0.32229 0.32237 0.32241 0.32256 Eigenvalues --- 0.32258 0.32265 0.32290 0.32336 0.32457 Eigenvalues --- 0.33833 0.44191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 RFO step: Lambda=-4.60802195D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.04954 0.21220 -0.26174 Iteration 1 RMS(Cart)= 0.00886039 RMS(Int)= 0.00005604 Iteration 2 RMS(Cart)= 0.00005499 RMS(Int)= 0.00003199 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95113 -0.00067 0.00022 -0.00315 -0.00290 2.94823 R2 2.89114 0.00033 -0.00129 0.00188 0.00057 2.89171 R3 2.86680 0.00022 0.00035 0.00038 0.00073 2.86753 R4 2.87501 0.00001 0.00027 0.00007 0.00034 2.87535 R5 1.84706 0.00117 -0.00013 0.00244 0.00231 1.84937 R6 2.97020 -0.00029 0.00110 -0.00252 -0.00138 2.96882 R7 2.89770 0.00035 -0.00152 0.00130 -0.00024 2.89746 R8 2.87038 0.00030 0.00039 0.00071 0.00110 2.87148 R9 2.86891 -0.00001 -0.00027 0.00002 -0.00025 2.86865 R10 2.90162 0.00044 -0.00052 0.00145 0.00090 2.90252 R11 2.06540 -0.00012 0.00013 -0.00042 -0.00029 2.06511 R12 2.06637 0.00019 0.00034 0.00035 0.00069 2.06706 R13 2.06746 0.00006 0.00047 -0.00016 0.00031 2.06778 R14 2.06512 -0.00001 -0.00010 0.00004 -0.00006 2.06506 R15 2.06904 -0.00004 -0.00009 -0.00011 -0.00019 2.06884 R16 2.06627 0.00001 0.00019 -0.00005 0.00014 2.06641 R17 2.06597 0.00002 0.00028 -0.00006 0.00021 2.06618 R18 2.06937 -0.00011 -0.00013 -0.00017 -0.00030 2.06907 R19 2.06711 0.00006 0.00048 -0.00005 0.00044 2.06754 R20 2.06824 0.00001 0.00031 -0.00026 0.00005 2.06829 R21 2.06769 0.00004 0.00028 -0.00005 0.00023 2.06792 R22 2.06981 -0.00006 -0.00015 -0.00010 -0.00025 2.06956 R23 2.06488 0.00005 0.00033 0.00001 0.00034 2.06522 R24 2.06961 0.00001 0.00049 -0.00025 0.00024 2.06985 R25 2.06545 0.00004 0.00051 -0.00009 0.00043 2.06587 R26 2.06884 -0.00018 -0.00001 -0.00048 -0.00049 2.06835 A1 1.72123 0.00022 0.00155 0.00327 0.00484 1.72607 A2 1.83912 -0.00004 0.00061 -0.00000 0.00060 1.83972 A3 1.88258 -0.00005 -0.00029 -0.00096 -0.00125 1.88133 A4 2.00933 -0.00003 -0.00021 -0.00001 -0.00026 2.00907 A5 1.99933 -0.00003 -0.00138 -0.00044 -0.00181 1.99752 A6 1.98008 -0.00002 0.00014 -0.00124 -0.00110 1.97897 A7 1.97323 -0.00012 -0.00685 0.00099 -0.00607 1.96716 A8 1.96818 0.00015 -0.00401 0.00153 -0.00255 1.96563 A9 1.96722 0.00002 -0.00612 0.00303 -0.00336 1.96386 A10 1.75171 0.00009 0.00221 0.00006 0.00228 1.75399 A11 1.81795 0.00003 -0.00100 0.00098 -0.00001 1.81794 A12 1.87177 0.00002 0.00069 0.00047 0.00114 1.87292 A13 1.99734 0.00007 -0.00103 0.00055 -0.00048 1.99686 A14 2.00914 -0.00005 -0.00031 0.00002 -0.00032 2.00882 A15 1.98337 -0.00013 -0.00013 -0.00167 -0.00180 1.98156 A16 1.85948 -0.00021 -0.00096 -0.00112 -0.00211 1.85737 A17 1.92345 0.00006 0.00115 -0.00136 -0.00020 1.92326 A18 1.92097 0.00011 -0.00054 0.00213 0.00156 1.92252 A19 1.94711 0.00006 0.00179 -0.00024 0.00154 1.94865 A20 1.93368 0.00010 -0.00176 0.00146 -0.00029 1.93339 A21 1.87968 -0.00011 0.00035 -0.00082 -0.00046 1.87922 A22 1.85584 -0.00023 -0.00146 -0.00048 -0.00192 1.85392 A23 1.91718 -0.00005 0.00165 -0.00135 0.00028 1.91746 A24 1.92331 0.00019 -0.00040 0.00117 0.00077 1.92408 A25 1.93616 0.00005 0.00015 -0.00044 -0.00030 1.93586 A26 1.94964 0.00012 0.00027 0.00153 0.00180 1.95144 A27 1.88206 -0.00008 -0.00018 -0.00045 -0.00062 1.88144 A28 1.89288 0.00016 0.00090 0.00026 0.00115 1.89403 A29 1.93681 0.00007 -0.00020 0.00023 0.00003 1.93684 A30 1.94852 -0.00011 0.00028 -0.00069 -0.00041 1.94810 A31 1.89103 -0.00006 0.00072 -0.00008 0.00063 1.89166 A32 1.89053 -0.00002 -0.00004 0.00011 0.00007 1.89060 A33 1.90264 -0.00003 -0.00160 0.00018 -0.00142 1.90122 A34 1.88685 -0.00007 0.00033 -0.00079 -0.00046 1.88640 A35 1.95176 0.00011 0.00014 0.00035 0.00049 1.95226 A36 1.95023 0.00001 0.00017 0.00020 0.00036 1.95059 A37 1.88028 -0.00005 0.00019 -0.00058 -0.00039 1.87989 A38 1.87794 0.00007 0.00050 0.00069 0.00118 1.87912 A39 1.91374 -0.00008 -0.00127 0.00010 -0.00117 1.91257 A40 1.94562 0.00000 -0.00023 0.00015 -0.00008 1.94553 A41 1.89020 0.00016 0.00076 0.00042 0.00117 1.89137 A42 1.93823 -0.00007 0.00014 -0.00070 -0.00057 1.93766 A43 1.88562 -0.00003 0.00104 0.00006 0.00109 1.88671 A44 1.90949 -0.00003 -0.00188 0.00030 -0.00158 1.90791 A45 1.89310 -0.00004 0.00027 -0.00021 0.00005 1.89315 A46 1.94425 -0.00013 0.00048 -0.00077 -0.00030 1.94395 A47 1.96266 0.00017 -0.00071 0.00087 0.00016 1.96282 A48 1.88921 -0.00007 0.00131 -0.00100 0.00031 1.88953 A49 1.90528 -0.00004 -0.00135 0.00016 -0.00119 1.90409 A50 1.87442 0.00014 0.00005 0.00131 0.00135 1.87577 A51 1.88492 -0.00006 0.00030 -0.00054 -0.00024 1.88468 D1 2.62245 -0.00001 -0.01458 -0.00868 -0.02320 2.59926 D2 0.36525 -0.00006 0.00429 -0.01519 -0.01092 0.35433 D3 -1.58119 0.00003 -0.01401 -0.00739 -0.02134 -1.60253 D4 2.44479 -0.00002 0.00486 -0.01390 -0.00906 2.43573 D5 0.53908 -0.00005 -0.01366 -0.00935 -0.02295 0.51613 D6 -1.71812 -0.00010 0.00521 -0.01586 -0.01067 -1.72879 D7 -0.62597 0.00005 -0.00442 0.00906 0.00464 -0.62133 D8 1.47025 -0.00005 -0.00419 0.00751 0.00332 1.47357 D9 -2.74181 -0.00007 -0.00364 0.00684 0.00321 -2.73860 D10 -2.57284 -0.00001 -0.00593 0.00722 0.00131 -2.57153 D11 -0.47661 -0.00011 -0.00569 0.00567 -0.00002 -0.47663 D12 1.59452 -0.00013 -0.00514 0.00501 -0.00013 1.59438 D13 1.36766 0.00010 -0.00437 0.00964 0.00528 1.37294 D14 -2.81930 0.00000 -0.00414 0.00809 0.00395 -2.81535 D15 -0.74817 -0.00002 -0.00358 0.00743 0.00384 -0.74434 D16 1.17657 -0.00017 0.00177 -0.00708 -0.00531 1.17126 D17 -3.03449 -0.00010 0.00338 -0.00665 -0.00328 -3.03777 D18 -0.95757 -0.00009 0.00425 -0.00707 -0.00283 -0.96039 D19 3.05272 0.00005 0.00387 -0.00320 0.00067 3.05339 D20 -1.15834 0.00012 0.00548 -0.00278 0.00270 -1.15564 D21 0.91858 0.00013 0.00636 -0.00320 0.00316 0.92174 D22 -0.87905 -0.00006 0.00165 -0.00524 -0.00358 -0.88263 D23 1.19308 0.00000 0.00326 -0.00482 -0.00155 1.19153 D24 -3.01319 0.00001 0.00414 -0.00523 -0.00110 -3.01428 D25 -1.06133 0.00016 -0.00751 0.01135 0.00385 -1.05748 D26 1.08398 0.00013 -0.00944 0.01162 0.00219 1.08617 D27 -3.11833 0.00011 -0.00864 0.01082 0.00219 -3.11614 D28 -2.95823 -0.00005 -0.00854 0.00820 -0.00035 -2.95858 D29 -0.81291 -0.00008 -0.01047 0.00847 -0.00201 -0.81493 D30 1.26796 -0.00011 -0.00967 0.00766 -0.00201 1.26594 D31 0.96888 0.00006 -0.00686 0.01002 0.00316 0.97204 D32 3.11420 0.00003 -0.00880 0.01029 0.00149 3.11569 D33 -1.08812 0.00001 -0.00799 0.00949 0.00149 -1.08662 D34 0.03294 0.00014 -0.00262 0.01557 0.01298 0.04591 D35 -2.03843 0.00001 -0.00201 0.01461 0.01262 -2.02581 D36 2.13725 0.00014 -0.00169 0.01581 0.01415 2.15140 D37 -2.22736 0.00015 0.01651 0.01013 0.02662 -2.20073 D38 1.98446 0.00003 0.01712 0.00917 0.02627 2.01073 D39 -0.12304 0.00015 0.01744 0.01037 0.02780 -0.09525 D40 -0.42909 -0.00010 0.00009 -0.00918 -0.00912 -0.43821 D41 -2.54415 -0.00007 -0.00214 -0.00744 -0.00959 -2.55374 D42 1.66841 -0.00004 -0.00293 -0.00691 -0.00986 1.65854 D43 1.50602 0.00002 -0.00021 -0.00781 -0.00803 1.49798 D44 -0.60905 0.00005 -0.00243 -0.00606 -0.00850 -0.61756 D45 -2.67968 0.00008 -0.00323 -0.00554 -0.00878 -2.68845 D46 -2.43176 -0.00016 -0.00191 -0.00978 -0.01171 -2.44347 D47 1.73635 -0.00013 -0.00414 -0.00804 -0.01218 1.72417 D48 -0.33427 -0.00010 -0.00494 -0.00751 -0.01245 -0.34672 D49 -3.12781 0.00004 -0.00661 0.00265 -0.00395 -3.13176 D50 -1.05260 0.00011 -0.00530 0.00284 -0.00244 -1.05504 D51 1.07377 0.00003 -0.00730 0.00276 -0.00453 1.06925 D52 1.26044 -0.00011 -0.00822 0.00180 -0.00643 1.25401 D53 -2.94753 -0.00005 -0.00690 0.00199 -0.00492 -2.95245 D54 -0.82116 -0.00013 -0.00890 0.00191 -0.00701 -0.82817 D55 -1.09675 0.00003 -0.00646 0.00298 -0.00348 -1.10024 D56 0.97846 0.00009 -0.00515 0.00318 -0.00197 0.97649 D57 3.10483 0.00001 -0.00715 0.00309 -0.00406 3.10077 D58 -3.09607 -0.00001 0.00337 -0.00100 0.00237 -3.09371 D59 -1.02898 -0.00005 0.00389 -0.00200 0.00188 -1.02710 D60 1.12380 -0.00007 0.00246 -0.00146 0.00099 1.12479 D61 -1.16389 0.00009 0.00632 -0.00063 0.00569 -1.15820 D62 0.90320 0.00005 0.00684 -0.00163 0.00521 0.90841 D63 3.05598 0.00003 0.00541 -0.00109 0.00432 3.06030 D64 1.18785 0.00000 0.00422 -0.00159 0.00264 1.19048 D65 -3.02825 -0.00004 0.00475 -0.00259 0.00216 -3.02609 D66 -0.87547 -0.00005 0.00331 -0.00205 0.00126 -0.87420 D67 0.70837 -0.00014 0.00202 -0.00087 0.00113 0.70950 D68 -1.37552 0.00003 0.00083 0.00129 0.00211 -1.37340 D69 2.80725 0.00002 0.00077 0.00112 0.00189 2.80914 D70 2.80827 -0.00017 0.00383 -0.00337 0.00045 2.80872 D71 0.72438 0.00000 0.00265 -0.00121 0.00143 0.72581 D72 -1.37604 -0.00001 0.00258 -0.00138 0.00121 -1.37483 D73 -1.38091 -0.00020 0.00429 -0.00357 0.00070 -1.38021 D74 2.81840 -0.00003 0.00311 -0.00142 0.00168 2.82007 D75 0.71797 -0.00004 0.00304 -0.00158 0.00145 0.71943 Item Value Threshold Converged? Maximum Force 0.001169 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.055318 0.001800 NO RMS Displacement 0.008867 0.001200 NO Predicted change in Energy=-2.240042D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008841 0.029065 -0.050816 2 8 0 -0.020022 0.152940 1.504355 3 1 0 0.718214 -0.330728 1.927217 4 6 0 -1.414494 -0.211332 2.129573 5 6 0 -2.188084 -0.617268 0.869539 6 6 0 -1.515659 0.108371 -0.305375 7 1 0 -1.830622 1.155343 -0.349697 8 1 0 -1.762140 -0.355455 -1.263650 9 1 0 -3.240251 -0.338435 0.966630 10 1 0 -2.143197 -1.701593 0.732741 11 6 0 -1.886666 1.085216 2.765938 12 1 0 -2.858996 0.907618 3.236668 13 1 0 -1.186748 1.420760 3.536176 14 1 0 -2.004172 1.879023 2.023283 15 6 0 -1.182636 -1.328666 3.130678 16 1 0 -2.154097 -1.626532 3.538544 17 1 0 -0.734479 -2.209541 2.661359 18 1 0 -0.557633 -1.000745 3.967193 19 6 0 0.791207 1.220237 -0.544408 20 1 0 1.843605 1.143819 -0.254401 21 1 0 0.740313 1.240807 -1.638194 22 1 0 0.377620 2.156310 -0.160903 23 6 0 0.620240 -1.310053 -0.406054 24 1 0 1.649333 -1.378170 -0.037206 25 1 0 0.045591 -2.156681 -0.021199 26 1 0 0.655855 -1.393682 -1.496797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.560137 0.000000 3 H 2.137914 0.978642 0.000000 4 C 2.605330 1.571033 2.145611 0.000000 5 C 2.452325 2.386777 3.106019 1.533268 0.000000 6 C 1.530226 2.348199 3.188647 2.457930 1.535946 7 H 2.162572 2.778596 3.726837 2.861424 2.180932 8 H 2.166305 3.309877 4.041583 3.414028 2.190997 9 H 3.407677 3.301586 4.073356 2.168405 1.092808 10 H 2.857378 2.922764 3.390238 2.168646 1.093841 11 C 3.546235 2.438256 3.081193 1.519521 2.566249 12 H 4.438783 3.410311 4.005571 2.136421 2.894599 13 H 4.023779 2.664004 3.047186 2.166593 3.502454 14 H 3.421341 2.680578 3.507651 2.174535 2.756160 15 C 3.652825 2.488324 2.461184 1.518027 2.574833 16 H 4.497402 3.443650 3.539159 2.129555 2.853657 17 H 3.590794 2.725881 2.485803 2.176708 2.803376 18 H 4.184026 2.772289 2.497640 2.175829 3.521489 19 C 1.517433 2.448397 2.918862 3.750291 3.775162 20 H 2.171562 2.747394 2.863609 4.258518 4.540835 21 H 2.132914 3.411331 3.896456 4.576895 4.279799 22 H 2.164866 2.635279 3.265212 3.750157 3.916297 23 C 1.521570 2.489969 2.532357 3.431725 3.161293 24 H 2.174865 2.739973 2.413105 3.929819 4.015834 25 H 2.186624 2.768749 2.753698 3.246852 2.855260 26 H 2.134688 3.443220 3.585755 4.339914 3.780258 6 7 8 9 10 6 C 0.000000 7 H 1.094220 0.000000 8 H 1.092784 1.767062 0.000000 9 H 2.189029 2.439496 2.675677 0.000000 10 H 2.178866 3.071068 2.437799 1.765342 0.000000 11 C 3.244201 3.116929 4.281194 2.663923 3.459191 12 H 3.871618 3.739110 4.801178 2.617456 3.686462 13 H 4.072845 3.947789 5.150179 3.730176 4.303851 14 H 2.965890 2.486939 3.981883 2.749823 3.808626 15 C 3.739310 4.324720 4.537960 3.146020 2.609953 16 H 4.265349 4.791856 4.983004 3.074682 2.806828 17 H 3.845058 4.646551 4.460876 3.556970 2.441734 18 H 4.516945 4.990467 5.406380 4.079029 3.669725 19 C 2.571968 2.629851 3.085400 4.578794 4.333466 20 H 3.515595 3.675481 4.033336 5.434481 4.996539 21 H 2.854511 2.877019 2.991757 5.012385 4.753281 22 H 2.792747 2.431854 3.479021 4.536967 4.694308 23 C 2.565956 3.476792 2.706005 4.210902 3.014422 24 H 3.506978 4.315834 3.766730 5.098702 3.883388 25 H 2.765632 3.820679 2.838307 3.883115 2.359305 26 H 2.896744 3.741114 2.641774 4.728812 3.591704 11 12 13 14 15 11 C 0.000000 12 H 1.094785 0.000000 13 H 1.093500 1.774665 0.000000 14 H 1.093377 1.773882 1.779616 0.000000 15 C 2.540772 2.796853 2.779171 3.491492 0.000000 16 H 2.832317 2.647627 3.197149 3.821964 1.094905 17 H 3.491976 3.815919 3.761508 4.328466 1.094096 18 H 2.749650 3.077627 2.538749 3.763552 1.094494 19 C 4.260004 5.264813 4.539129 3.852426 4.888683 20 H 4.800084 5.861554 4.860886 4.531419 5.170114 21 H 5.130459 6.068800 5.524496 4.620166 5.748223 22 H 3.852354 4.855760 4.081259 3.243530 5.041226 23 C 4.699301 5.503870 5.124815 4.791599 3.969784 24 H 5.140932 6.022301 5.352236 5.310652 4.249469 25 H 4.691657 5.332940 5.193425 4.966723 3.482596 26 H 5.547996 6.328970 6.053684 5.493387 4.979739 16 17 18 19 20 16 H 0.000000 17 H 1.767673 0.000000 18 H 1.767498 1.788202 0.000000 19 C 5.783546 4.936400 5.206407 0.000000 20 H 6.167893 5.137432 5.309139 1.094297 0.000000 21 H 6.587705 5.706669 6.174916 1.095162 1.772440 22 H 5.865611 5.316257 5.280423 1.092870 1.784094 23 C 4.832904 3.471796 4.539642 2.539830 2.746108 24 H 5.226256 3.695402 4.587849 2.783047 2.538768 25 H 4.217991 2.794176 4.196110 3.497609 3.765706 26 H 5.771023 4.459699 5.610895 2.785308 3.064835 21 22 23 24 25 21 H 0.000000 22 H 1.775410 0.000000 23 C 2.835397 3.483481 0.000000 24 H 3.201331 3.758338 1.095317 0.000000 25 H 3.826257 4.328008 1.093213 1.782786 0.000000 26 H 2.639633 3.803219 1.094524 1.765685 1.769740 26 26 H 0.000000 Stoichiometry C8H17O(1+) Framework group C1[X(C8H17O)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.302972 -0.014716 -0.025316 2 8 0 0.006224 -0.048531 -0.892107 3 1 0 0.010110 0.622821 -1.604154 4 6 0 -1.302302 0.002429 -0.024174 5 6 0 -0.701107 0.136320 1.379944 6 6 0 0.707926 -0.470865 1.308640 7 1 0 0.664514 -1.563712 1.342054 8 1 0 1.336700 -0.136050 2.137325 9 1 0 -1.327419 -0.382922 2.109568 10 1 0 -0.655395 1.189612 1.671447 11 6 0 -1.978899 -1.331310 -0.293060 12 1 0 -2.913851 -1.367786 0.275350 13 1 0 -2.216125 -1.442846 -1.354675 14 1 0 -1.352902 -2.171054 0.020678 15 6 0 -2.110482 1.197985 -0.495233 16 1 0 -3.002678 1.274614 0.134790 17 1 0 -1.550988 2.132849 -0.395018 18 1 0 -2.444333 1.079483 -1.530810 19 6 0 2.250848 -1.002969 -0.679140 20 1 0 2.570738 -0.657603 -1.667006 21 1 0 3.140344 -1.097720 -0.047318 22 1 0 1.786592 -1.987831 -0.773361 23 6 0 1.825531 1.414307 -0.025982 24 1 0 2.067557 1.750497 -1.039944 25 1 0 1.120095 2.117200 0.425037 26 1 0 2.750323 1.441598 0.558824 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4673519 1.2159045 1.1548331 Standard basis: 6-31G(d) (6D, 7F) There are 169 symmetry adapted cartesian basis functions of A symmetry. There are 169 symmetry adapted basis functions of A symmetry. 169 basis functions, 320 primitive gaussians, 169 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 524.4970872919 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 26. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 169 RedAO= T EigKep= 2.78D-03 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 Initial guess from the checkpoint file: "/scratch/webmo-13362/556341/Gau-16171.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999996 0.002832 -0.000218 -0.000495 Ang= 0.33 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Inv3: Mode=1 IEnd= 8246892. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 285. Iteration 1 A*A^-1 deviation from orthogonality is 1.70D-15 for 1516 562. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 285. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 1362 272. Error on total polarization charges = 0.00782 SCF Done: E(RB3LYP) = -390.144944792 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0101 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000089033 0.000282659 0.000519695 2 8 -0.000085360 -0.000313223 -0.000158929 3 1 0.000092177 -0.000053478 -0.000038838 4 6 0.000264953 0.000329124 -0.000080649 5 6 -0.000089761 -0.000264512 -0.000039602 6 6 -0.000219101 -0.000013449 -0.000337310 7 1 0.000014838 -0.000041590 0.000009882 8 1 0.000022609 0.000057895 0.000003234 9 1 0.000021389 -0.000006688 0.000022247 10 1 -0.000109059 0.000002078 0.000042761 11 6 -0.000090541 0.000085531 0.000079794 12 1 0.000036124 0.000013201 0.000009755 13 1 -0.000020133 -0.000037213 -0.000037483 14 1 -0.000064994 -0.000039924 0.000030745 15 6 0.000058341 0.000022384 0.000196949 16 1 0.000029917 0.000008454 -0.000042133 17 1 -0.000082028 0.000002341 0.000015099 18 1 -0.000022330 0.000021577 -0.000040524 19 6 0.000068374 0.000048926 -0.000077731 20 1 -0.000029253 -0.000035641 -0.000031941 21 1 0.000043641 0.000013739 0.000024946 22 1 -0.000010988 -0.000024666 -0.000057784 23 6 0.000108492 -0.000113468 -0.000029438 24 1 -0.000038522 0.000030370 0.000026548 25 1 -0.000002485 0.000004041 -0.000082253 26 1 0.000014668 0.000021534 0.000072960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000519695 RMS 0.000118836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000267885 RMS 0.000059313 Search for a local minimum. Step number 9 out of a maximum of 156 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 6 7 8 9 DE= -2.63D-05 DEPred=-2.24D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 7.84D-02 DXNew= 1.2000D+00 2.3527D-01 Trust test= 1.17D+00 RLast= 7.84D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 0 -1 1 1 1 0 Eigenvalues --- 0.00222 0.00331 0.00343 0.00351 0.00389 Eigenvalues --- 0.00445 0.00823 0.02744 0.03179 0.03233 Eigenvalues --- 0.03432 0.04749 0.04995 0.05236 0.05339 Eigenvalues --- 0.05409 0.05442 0.05481 0.05796 0.05802 Eigenvalues --- 0.05835 0.05843 0.06701 0.06927 0.07247 Eigenvalues --- 0.07331 0.07902 0.08604 0.09593 0.10154 Eigenvalues --- 0.12919 0.13145 0.15808 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16008 0.16011 Eigenvalues --- 0.16051 0.16081 0.16215 0.16498 0.16836 Eigenvalues --- 0.17777 0.22059 0.25297 0.28015 0.28538 Eigenvalues --- 0.29194 0.29258 0.29554 0.29909 0.31028 Eigenvalues --- 0.32081 0.32097 0.32122 0.32157 0.32199 Eigenvalues --- 0.32204 0.32217 0.32239 0.32242 0.32255 Eigenvalues --- 0.32261 0.32265 0.32291 0.32336 0.32511 Eigenvalues --- 0.33711 0.45193 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 RFO step: Lambda=-9.60136283D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.64881 -0.73255 -0.05599 0.13973 Iteration 1 RMS(Cart)= 0.00570738 RMS(Int)= 0.00002677 Iteration 2 RMS(Cart)= 0.00002146 RMS(Int)= 0.00002273 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94823 -0.00024 -0.00137 -0.00070 -0.00210 2.94613 R2 2.89171 0.00027 0.00111 0.00012 0.00125 2.89296 R3 2.86753 0.00009 0.00029 0.00027 0.00056 2.86809 R4 2.87535 0.00008 -0.00005 0.00053 0.00048 2.87583 R5 1.84937 0.00008 0.00156 -0.00136 0.00020 1.84956 R6 2.96882 -0.00007 -0.00090 -0.00056 -0.00148 2.96734 R7 2.89746 0.00023 0.00084 -0.00040 0.00044 2.89790 R8 2.87148 0.00008 0.00044 0.00006 0.00050 2.87198 R9 2.86865 0.00005 -0.00006 0.00022 0.00016 2.86881 R10 2.90252 0.00023 0.00082 0.00017 0.00102 2.90354 R11 2.06511 -0.00002 -0.00023 0.00023 0.00001 2.06512 R12 2.06706 -0.00001 0.00024 -0.00021 0.00003 2.06709 R13 2.06778 -0.00004 -0.00008 0.00001 -0.00007 2.06771 R14 2.06506 -0.00004 0.00003 -0.00022 -0.00019 2.06487 R15 2.06884 -0.00003 -0.00004 -0.00011 -0.00016 2.06869 R16 2.06641 -0.00005 -0.00004 -0.00010 -0.00015 2.06627 R17 2.06618 -0.00005 -0.00004 -0.00010 -0.00014 2.06605 R18 2.06907 -0.00005 -0.00010 -0.00007 -0.00017 2.06889 R19 2.06754 -0.00003 -0.00001 -0.00000 -0.00002 2.06752 R20 2.06829 -0.00004 -0.00015 0.00001 -0.00014 2.06815 R21 2.06792 -0.00003 -0.00003 -0.00002 -0.00005 2.06787 R22 2.06956 -0.00003 -0.00004 -0.00010 -0.00014 2.06942 R23 2.06522 -0.00003 -0.00001 -0.00005 -0.00006 2.06517 R24 2.06985 -0.00003 -0.00014 0.00008 -0.00006 2.06979 R25 2.06587 -0.00003 -0.00003 0.00009 0.00006 2.06593 R26 2.06835 -0.00007 -0.00029 0.00002 -0.00027 2.06808 A1 1.72607 0.00001 0.00195 0.00002 0.00193 1.72800 A2 1.83972 0.00003 -0.00010 0.00125 0.00116 1.84088 A3 1.88133 -0.00001 -0.00078 -0.00001 -0.00078 1.88055 A4 2.00907 0.00003 0.00011 0.00019 0.00032 2.00939 A5 1.99752 0.00002 -0.00022 -0.00071 -0.00093 1.99660 A6 1.97897 -0.00008 -0.00067 -0.00044 -0.00112 1.97785 A7 1.96716 -0.00007 -0.00067 -0.00043 -0.00095 1.96622 A8 1.96563 0.00017 0.00038 0.00043 0.00078 1.96641 A9 1.96386 0.00000 0.00048 0.00009 0.00075 1.96461 A10 1.75399 -0.00002 0.00018 0.00010 0.00025 1.75425 A11 1.81794 0.00009 0.00055 0.00131 0.00186 1.81980 A12 1.87292 -0.00001 0.00000 -0.00028 -0.00026 1.87266 A13 1.99686 0.00005 0.00037 -0.00028 0.00010 1.99696 A14 2.00882 0.00003 0.00006 -0.00016 -0.00007 2.00875 A15 1.98156 -0.00011 -0.00097 -0.00043 -0.00141 1.98015 A16 1.85737 -0.00008 -0.00077 -0.00006 -0.00084 1.85653 A17 1.92326 0.00002 -0.00085 0.00044 -0.00041 1.92285 A18 1.92252 0.00002 0.00139 -0.00103 0.00038 1.92291 A19 1.94865 0.00002 -0.00032 0.00046 0.00015 1.94880 A20 1.93339 0.00008 0.00110 -0.00000 0.00110 1.93449 A21 1.87922 -0.00004 -0.00052 0.00017 -0.00036 1.87886 A22 1.85392 -0.00006 -0.00038 0.00023 -0.00017 1.85375 A23 1.91746 -0.00001 -0.00078 0.00075 -0.00002 1.91745 A24 1.92408 0.00004 0.00076 -0.00075 0.00001 1.92409 A25 1.93586 -0.00000 -0.00030 -0.00028 -0.00058 1.93528 A26 1.95144 0.00006 0.00096 0.00001 0.00098 1.95242 A27 1.88144 -0.00002 -0.00027 0.00005 -0.00022 1.88122 A28 1.89403 0.00001 0.00022 -0.00030 -0.00008 1.89395 A29 1.93684 -0.00005 0.00012 -0.00082 -0.00070 1.93614 A30 1.94810 0.00004 -0.00042 0.00130 0.00087 1.94898 A31 1.89166 0.00000 -0.00010 -0.00001 -0.00010 1.89156 A32 1.89060 -0.00003 0.00002 -0.00024 -0.00021 1.89038 A33 1.90122 0.00003 0.00016 0.00004 0.00020 1.90143 A34 1.88640 -0.00002 -0.00051 0.00032 -0.00019 1.88621 A35 1.95226 0.00002 0.00023 -0.00033 -0.00010 1.95216 A36 1.95059 -0.00003 0.00010 -0.00024 -0.00014 1.95045 A37 1.87989 -0.00003 -0.00038 0.00005 -0.00033 1.87956 A38 1.87912 0.00003 0.00038 0.00011 0.00049 1.87960 A39 1.91257 0.00003 0.00016 0.00012 0.00029 1.91286 A40 1.94553 -0.00004 0.00005 -0.00050 -0.00044 1.94509 A41 1.89137 0.00005 0.00034 0.00011 0.00045 1.89182 A42 1.93766 0.00001 -0.00041 0.00076 0.00036 1.93802 A43 1.88671 -0.00003 -0.00004 -0.00022 -0.00026 1.88646 A44 1.90791 0.00003 0.00022 -0.00017 0.00006 1.90797 A45 1.89315 -0.00003 -0.00017 -0.00001 -0.00018 1.89297 A46 1.94395 -0.00006 -0.00041 0.00010 -0.00031 1.94365 A47 1.96282 0.00006 0.00054 -0.00047 0.00007 1.96289 A48 1.88953 -0.00003 -0.00071 0.00073 0.00003 1.88955 A49 1.90409 0.00002 0.00020 -0.00007 0.00013 1.90422 A50 1.87577 0.00003 0.00074 -0.00062 0.00012 1.87589 A51 1.88468 -0.00002 -0.00037 0.00034 -0.00003 1.88465 D1 2.59926 0.00001 -0.00743 -0.00090 -0.00838 2.59088 D2 0.35433 -0.00007 -0.00825 -0.00103 -0.00928 0.34506 D3 -1.60253 0.00007 -0.00655 -0.00028 -0.00686 -1.60939 D4 2.43573 -0.00002 -0.00737 -0.00040 -0.00776 2.42797 D5 0.51613 -0.00001 -0.00780 -0.00012 -0.00795 0.50819 D6 -1.72879 -0.00010 -0.00862 -0.00024 -0.00885 -1.73764 D7 -0.62133 0.00005 0.00455 0.00109 0.00563 -0.61570 D8 1.47357 0.00001 0.00354 0.00129 0.00483 1.47840 D9 -2.73860 -0.00000 0.00318 0.00136 0.00455 -2.73405 D10 -2.57153 -0.00000 0.00352 -0.00044 0.00308 -2.56845 D11 -0.47663 -0.00005 0.00251 -0.00024 0.00227 -0.47436 D12 1.59438 -0.00006 0.00216 -0.00017 0.00199 1.59637 D13 1.37294 0.00006 0.00466 0.00082 0.00547 1.37841 D14 -2.81535 0.00001 0.00365 0.00102 0.00467 -2.81068 D15 -0.74434 0.00000 0.00329 0.00109 0.00439 -0.73995 D16 1.17126 -0.00002 -0.00459 0.00225 -0.00233 1.16892 D17 -3.03777 -0.00004 -0.00440 0.00176 -0.00263 -3.04040 D18 -0.96039 -0.00004 -0.00464 0.00227 -0.00235 -0.96275 D19 3.05339 0.00003 -0.00229 0.00308 0.00078 3.05417 D20 -1.15564 0.00001 -0.00209 0.00259 0.00049 -1.15515 D21 0.92174 0.00001 -0.00233 0.00310 0.00076 0.92250 D22 -0.88263 0.00001 -0.00322 0.00170 -0.00151 -0.88415 D23 1.19153 -0.00001 -0.00302 0.00121 -0.00181 1.18972 D24 -3.01428 -0.00001 -0.00326 0.00173 -0.00153 -3.01581 D25 -1.05748 0.00002 0.00806 -0.00055 0.00749 -1.04998 D26 1.08617 0.00005 0.00842 -0.00092 0.00749 1.09366 D27 -3.11614 0.00004 0.00783 -0.00031 0.00751 -3.10864 D28 -2.95858 0.00000 0.00629 -0.00021 0.00609 -2.95249 D29 -0.81493 0.00003 0.00665 -0.00058 0.00608 -0.80885 D30 1.26594 0.00002 0.00606 0.00003 0.00610 1.27204 D31 0.97204 0.00001 0.00705 0.00073 0.00778 0.97982 D32 3.11569 0.00004 0.00741 0.00036 0.00778 3.12347 D33 -1.08662 0.00003 0.00682 0.00097 0.00779 -1.07883 D34 0.04591 0.00009 0.00877 0.00062 0.00938 0.05529 D35 -2.02581 0.00002 0.00811 0.00042 0.00851 -2.01730 D36 2.15140 0.00011 0.00895 0.00038 0.00931 2.16071 D37 -2.20073 0.00005 0.00858 0.00076 0.00936 -2.19137 D38 2.01073 -0.00002 0.00792 0.00056 0.00850 2.01923 D39 -0.09525 0.00007 0.00876 0.00052 0.00930 -0.08595 D40 -0.43821 -0.00006 -0.00548 0.00009 -0.00536 -0.44357 D41 -2.55374 -0.00004 -0.00413 -0.00067 -0.00480 -2.55854 D42 1.65854 -0.00001 -0.00382 -0.00052 -0.00434 1.65421 D43 1.49798 0.00004 -0.00461 0.00157 -0.00303 1.49496 D44 -0.61756 0.00006 -0.00327 0.00080 -0.00246 -0.62002 D45 -2.68845 0.00009 -0.00296 0.00096 -0.00200 -2.69045 D46 -2.44347 -0.00005 -0.00562 0.00043 -0.00518 -2.44866 D47 1.72417 -0.00003 -0.00428 -0.00034 -0.00462 1.71956 D48 -0.34672 0.00001 -0.00397 -0.00019 -0.00415 -0.35088 D49 -3.13176 0.00005 0.00252 0.00324 0.00575 -3.12601 D50 -1.05504 0.00002 0.00261 0.00256 0.00516 -1.04988 D51 1.06925 0.00005 0.00261 0.00294 0.00553 1.07478 D52 1.25401 0.00001 0.00185 0.00249 0.00436 1.25837 D53 -2.95245 -0.00002 0.00194 0.00181 0.00376 -2.94869 D54 -0.82817 0.00001 0.00193 0.00219 0.00414 -0.82403 D55 -1.10024 0.00003 0.00238 0.00349 0.00587 -1.09436 D56 0.97649 -0.00000 0.00247 0.00281 0.00528 0.98177 D57 3.10077 0.00003 0.00246 0.00319 0.00566 3.10643 D58 -3.09371 0.00002 -0.00108 0.00043 -0.00064 -3.09435 D59 -1.02710 -0.00001 -0.00174 0.00050 -0.00123 -1.02833 D60 1.12479 0.00002 -0.00129 0.00024 -0.00104 1.12375 D61 -1.15820 0.00000 -0.00083 0.00031 -0.00053 -1.15873 D62 0.90841 -0.00004 -0.00148 0.00038 -0.00112 0.90729 D63 3.06030 -0.00000 -0.00103 0.00011 -0.00093 3.05937 D64 1.19048 -0.00001 -0.00123 -0.00076 -0.00198 1.18850 D65 -3.02609 -0.00005 -0.00188 -0.00069 -0.00257 -3.02866 D66 -0.87420 -0.00002 -0.00143 -0.00095 -0.00238 -0.87658 D67 0.70950 -0.00004 0.00001 -0.00080 -0.00079 0.70871 D68 -1.37340 0.00002 0.00134 -0.00169 -0.00035 -1.37375 D69 2.80914 0.00000 0.00125 -0.00157 -0.00033 2.80881 D70 2.80872 -0.00006 -0.00170 -0.00004 -0.00174 2.80698 D71 0.72581 -0.00001 -0.00037 -0.00092 -0.00129 0.72452 D72 -1.37483 -0.00002 -0.00046 -0.00080 -0.00127 -1.37611 D73 -1.38021 -0.00005 -0.00184 0.00048 -0.00135 -1.38156 D74 2.82007 0.00000 -0.00051 -0.00041 -0.00091 2.81917 D75 0.71943 -0.00001 -0.00061 -0.00029 -0.00089 0.71854 Item Value Threshold Converged? Maximum Force 0.000268 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.027381 0.001800 NO RMS Displacement 0.005708 0.001200 NO Predicted change in Energy=-4.565170D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008867 0.028630 -0.050175 2 8 0 -0.018204 0.145200 1.504459 3 1 0 0.717772 -0.345207 1.923724 4 6 0 -1.413629 -0.211937 2.129697 5 6 0 -2.188021 -0.620345 0.870670 6 6 0 -1.516386 0.105399 -0.305337 7 1 0 -1.833047 1.151807 -0.350017 8 1 0 -1.761748 -0.358778 -1.263613 9 1 0 -3.240219 -0.341882 0.968538 10 1 0 -2.143153 -1.704875 0.735388 11 6 0 -1.883934 1.087213 2.762757 12 1 0 -2.854287 0.911073 3.237903 13 1 0 -1.181087 1.425187 3.529144 14 1 0 -2.004695 1.878582 2.018132 15 6 0 -1.185787 -1.326269 3.135188 16 1 0 -2.158338 -1.618969 3.543947 17 1 0 -0.741242 -2.210677 2.669112 18 1 0 -0.559413 -0.997319 3.970175 19 6 0 0.789516 1.222440 -0.540992 20 1 0 1.841924 1.146486 -0.251001 21 1 0 0.739079 1.245825 -1.634667 22 1 0 0.374811 2.157127 -0.155406 23 6 0 0.622523 -1.308098 -0.411347 24 1 0 1.649491 -1.378364 -0.037109 25 1 0 0.045907 -2.157555 -0.035688 26 1 0 0.664275 -1.384065 -1.502290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.559026 0.000000 3 H 2.136360 0.978745 0.000000 4 C 2.604432 1.570248 2.145473 0.000000 5 C 2.453127 2.386598 3.102943 1.533502 0.000000 6 C 1.530886 2.349786 3.187980 2.457774 1.536486 7 H 2.163114 2.783163 3.730634 2.860890 2.180964 8 H 2.166820 3.310009 4.038232 3.414279 2.192097 9 H 3.408326 3.302399 4.071619 2.168319 1.092813 10 H 2.859602 2.920558 3.383154 2.169140 1.093856 11 C 3.542465 2.439601 3.086208 1.519784 2.566752 12 H 4.436955 3.410976 4.008106 2.136531 2.897057 13 H 4.016963 2.662708 3.052431 2.166264 3.502228 14 H 3.418119 2.686004 3.516529 2.175333 2.755887 15 C 3.656149 2.487518 2.460420 1.518111 2.575043 16 H 4.500280 3.442670 3.538305 2.129422 2.853865 17 H 3.597970 2.725684 2.482801 2.176702 2.802984 18 H 4.185557 2.770923 2.498883 2.175745 3.521563 19 C 1.517728 2.448822 2.921898 3.747515 3.775496 20 H 2.171488 2.746687 2.866757 4.255779 4.540957 21 H 2.133449 3.411593 3.897946 4.574895 4.281030 22 H 2.165359 2.637700 3.271403 3.746022 3.916030 23 C 1.521821 2.488557 2.527604 3.435751 3.164763 24 H 2.174846 2.734755 2.404242 3.929161 4.015614 25 H 2.186919 2.771073 2.752327 3.256465 2.859184 26 H 2.134822 3.441652 3.580455 4.345446 3.788113 6 7 8 9 10 6 C 0.000000 7 H 1.094185 0.000000 8 H 1.092682 1.766808 0.000000 9 H 2.189616 2.439227 2.677435 0.000000 10 H 2.180146 3.071629 2.439969 1.765123 0.000000 11 C 3.242261 3.113861 4.279892 2.664779 3.460228 12 H 3.872162 3.738189 4.803104 2.620850 3.689373 13 H 4.069092 3.943055 5.146865 3.730852 4.304408 14 H 2.963297 2.483102 3.979278 2.749296 3.808643 15 C 3.741147 4.325097 4.540619 3.143896 2.611309 16 H 4.266443 4.790196 4.985780 3.071506 2.809914 17 H 3.848688 4.649029 4.465118 3.553763 2.441409 18 H 4.517941 4.990486 5.407946 4.077516 3.670520 19 C 2.573033 2.630456 3.087294 4.578706 4.335766 20 H 3.516398 3.676308 4.034557 5.434214 4.998406 21 H 2.855663 2.876630 2.994423 5.013213 4.757211 22 H 2.794404 2.433758 3.481779 4.536159 4.695606 23 C 2.565958 3.476308 2.704129 4.214074 3.020165 24 H 3.506604 4.315987 3.765689 5.098517 3.884264 25 H 2.763047 3.818527 2.830373 3.886355 2.364627 26 H 2.899393 3.740989 2.644573 4.736687 3.604410 11 12 13 14 15 11 C 0.000000 12 H 1.094702 0.000000 13 H 1.093420 1.774467 0.000000 14 H 1.093304 1.773618 1.779622 0.000000 15 C 2.539884 2.792873 2.779520 3.491345 0.000000 16 H 2.830014 2.641802 3.197206 3.818976 1.094812 17 H 3.491503 3.812322 3.761997 4.329217 1.094086 18 H 2.749089 3.073211 2.539591 3.764321 1.094420 19 C 4.252104 5.258735 4.526632 3.845420 4.889994 20 H 4.792523 5.855106 4.848275 4.525638 5.171830 21 H 5.122763 6.063520 5.512183 4.612116 5.750852 22 H 3.842177 4.847089 4.066014 3.234796 5.039596 23 C 4.700508 5.507263 5.123604 4.791614 3.980983 24 H 5.138426 6.020900 5.346983 5.308934 4.254995 25 H 4.699373 5.342658 5.200921 4.971272 3.501794 26 H 5.548983 6.333827 6.050833 5.491961 4.993223 16 17 18 19 20 16 H 0.000000 17 H 1.767375 0.000000 18 H 1.767676 1.788313 0.000000 19 C 5.783613 4.943104 5.205532 0.000000 20 H 6.168587 5.144934 5.308545 1.094269 0.000000 21 H 6.589395 5.715004 6.175114 1.095087 1.772192 22 H 5.861823 5.319886 5.276715 1.092838 1.784083 23 C 4.845016 3.487654 4.548768 2.539353 2.745474 24 H 5.232726 3.705669 4.591599 2.785253 2.541190 25 H 4.238226 2.817511 4.214202 3.497521 3.766792 26 H 5.786781 4.478767 5.620930 2.780943 3.058801 21 22 23 24 25 21 H 0.000000 22 H 1.775211 0.000000 23 C 2.834188 3.483482 0.000000 24 H 3.204280 3.760119 1.095287 0.000000 25 H 3.823639 4.328855 1.093244 1.782869 0.000000 26 H 2.634282 3.799726 1.094382 1.765627 1.769629 26 26 H 0.000000 Stoichiometry C8H17O(1+) Framework group C1[X(C8H17O)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.302414 -0.015034 -0.025726 2 8 0 0.006289 -0.043912 -0.891629 3 1 0 0.011234 0.631112 -1.600332 4 6 0 -1.301959 0.002501 -0.024444 5 6 0 -0.701933 0.142812 1.379804 6 6 0 0.707572 -0.464953 1.311192 7 1 0 0.663487 -1.557576 1.349555 8 1 0 1.337114 -0.127079 2.137917 9 1 0 -1.328786 -0.373857 2.110795 10 1 0 -0.657438 1.197244 1.667404 11 6 0 -1.974637 -1.334280 -0.289520 12 1 0 -2.911961 -1.369749 0.274872 13 1 0 -2.207090 -1.450832 -1.351570 14 1 0 -1.348900 -2.171623 0.030828 15 6 0 -2.115815 1.193035 -0.498711 16 1 0 -3.008762 1.266328 0.130485 17 1 0 -1.561255 2.130922 -0.399438 18 1 0 -2.447793 1.070709 -1.534365 19 6 0 2.247133 -1.008039 -0.677604 20 1 0 2.566862 -0.666061 -1.666668 21 1 0 3.137167 -1.103539 -0.046782 22 1 0 1.780378 -1.991979 -0.768705 23 6 0 1.831410 1.411881 -0.029936 24 1 0 2.067368 1.746928 -1.045673 25 1 0 1.132477 2.117880 0.426399 26 1 0 2.760477 1.434929 0.547969 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4674321 1.2152813 1.1545863 Standard basis: 6-31G(d) (6D, 7F) There are 169 symmetry adapted cartesian basis functions of A symmetry. There are 169 symmetry adapted basis functions of A symmetry. 169 basis functions, 320 primitive gaussians, 169 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 524.4575034121 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 26. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 169 RedAO= T EigKep= 2.79D-03 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 Initial guess from the checkpoint file: "/scratch/webmo-13362/556341/Gau-16171.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.001473 -0.000092 0.000007 Ang= 0.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Inv3: Mode=1 IEnd= 8217075. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1638. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 605 238. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1638. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 1262 998. Error on total polarization charges = 0.00782 SCF Done: E(RB3LYP) = -390.144951784 A.U. after 8 cycles NFock= 8 Conv=0.25D-08 -V/T= 2.0101 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000009912 0.000040571 -0.000004023 2 8 -0.000000530 -0.000012237 -0.000014860 3 1 -0.000043543 -0.000011885 -0.000028025 4 6 -0.000090976 0.000065324 -0.000001047 5 6 0.000046006 -0.000040164 -0.000083434 6 6 -0.000062760 0.000030884 0.000047129 7 1 0.000005173 -0.000017231 -0.000001146 8 1 0.000008634 -0.000028207 -0.000002903 9 1 0.000016274 0.000018332 -0.000016010 10 1 -0.000000468 0.000009145 0.000008290 11 6 0.000096243 0.000037634 -0.000045411 12 1 -0.000005182 -0.000024378 -0.000007650 13 1 -0.000001709 0.000004312 0.000007012 14 1 -0.000022685 -0.000006334 -0.000002100 15 6 0.000086958 -0.000023570 0.000048270 16 1 0.000004854 0.000011001 0.000008364 17 1 -0.000024508 0.000016470 -0.000012660 18 1 -0.000017174 0.000021421 0.000005315 19 6 -0.000003791 0.000004692 0.000074121 20 1 -0.000004614 -0.000019974 -0.000010626 21 1 -0.000011995 -0.000028254 -0.000006989 22 1 -0.000004195 -0.000008638 -0.000016535 23 6 -0.000013896 -0.000070900 0.000064413 24 1 0.000011381 0.000006472 -0.000008834 25 1 -0.000001037 0.000016433 -0.000006764 26 1 0.000023631 0.000009080 0.000006104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096243 RMS 0.000032439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085638 RMS 0.000017539 Search for a local minimum. Step number 10 out of a maximum of 156 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 6 7 8 9 10 DE= -6.99D-06 DEPred=-4.57D-06 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 4.48D-02 DXNew= 1.2000D+00 1.3440D-01 Trust test= 1.53D+00 RLast= 4.48D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 0 -1 1 1 1 0 Eigenvalues --- 0.00194 0.00330 0.00335 0.00344 0.00362 Eigenvalues --- 0.00437 0.00835 0.02819 0.03047 0.03388 Eigenvalues --- 0.03507 0.04762 0.04995 0.05204 0.05333 Eigenvalues --- 0.05412 0.05443 0.05493 0.05797 0.05805 Eigenvalues --- 0.05828 0.05839 0.06705 0.06817 0.07243 Eigenvalues --- 0.07325 0.07847 0.08592 0.09581 0.10168 Eigenvalues --- 0.12931 0.13144 0.15845 0.15957 0.15998 Eigenvalues --- 0.16000 0.16000 0.16001 0.16007 0.16014 Eigenvalues --- 0.16060 0.16129 0.16218 0.16620 0.16725 Eigenvalues --- 0.17730 0.21568 0.25292 0.27882 0.28343 Eigenvalues --- 0.29198 0.29272 0.29573 0.30156 0.31052 Eigenvalues --- 0.32087 0.32094 0.32127 0.32164 0.32199 Eigenvalues --- 0.32205 0.32216 0.32241 0.32248 0.32255 Eigenvalues --- 0.32265 0.32267 0.32290 0.32349 0.32499 Eigenvalues --- 0.33646 0.46229 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 RFO step: Lambda=-7.20877758D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13526 -0.04859 -0.11075 0.02643 -0.00235 Iteration 1 RMS(Cart)= 0.00138175 RMS(Int)= 0.00000166 Iteration 2 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000118 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94613 -0.00009 -0.00026 0.00014 -0.00012 2.94601 R2 2.89296 0.00001 0.00023 -0.00016 0.00007 2.89303 R3 2.86809 -0.00006 0.00014 -0.00031 -0.00017 2.86792 R4 2.87583 0.00002 0.00004 0.00005 0.00009 2.87591 R5 1.84956 -0.00004 0.00022 -0.00022 -0.00000 1.84956 R6 2.96734 -0.00008 -0.00006 0.00007 0.00001 2.96735 R7 2.89790 0.00003 0.00010 -0.00002 0.00008 2.89798 R8 2.87198 -0.00004 0.00014 -0.00027 -0.00014 2.87184 R9 2.86881 0.00003 -0.00002 0.00015 0.00012 2.86894 R10 2.90354 -0.00005 0.00019 -0.00036 -0.00016 2.90337 R11 2.06512 -0.00001 -0.00001 -0.00000 -0.00001 2.06511 R12 2.06709 -0.00001 0.00005 -0.00007 -0.00002 2.06707 R13 2.06771 -0.00001 0.00001 -0.00003 -0.00002 2.06769 R14 2.06487 0.00001 -0.00003 0.00006 0.00004 2.06491 R15 2.06869 0.00001 -0.00002 0.00005 0.00003 2.06871 R16 2.06627 0.00001 -0.00002 0.00005 0.00003 2.06629 R17 2.06605 -0.00001 -0.00001 -0.00000 -0.00001 2.06603 R18 2.06889 -0.00001 -0.00004 0.00003 -0.00001 2.06888 R19 2.06752 -0.00001 0.00002 -0.00003 -0.00000 2.06752 R20 2.06815 -0.00000 -0.00002 0.00002 -0.00000 2.06815 R21 2.06787 -0.00001 0.00000 -0.00001 -0.00001 2.06786 R22 2.06942 0.00000 -0.00002 0.00004 0.00002 2.06943 R23 2.06517 -0.00001 0.00000 -0.00000 -0.00000 2.06516 R24 2.06979 0.00000 0.00000 0.00004 0.00004 2.06984 R25 2.06593 -0.00002 0.00004 -0.00007 -0.00004 2.06590 R26 2.06808 -0.00000 -0.00007 0.00007 -0.00000 2.06808 A1 1.72800 0.00001 0.00054 -0.00011 0.00043 1.72843 A2 1.84088 -0.00001 0.00014 -0.00034 -0.00019 1.84069 A3 1.88055 -0.00001 -0.00027 -0.00001 -0.00029 1.88026 A4 2.00939 0.00000 0.00009 -0.00001 0.00008 2.00946 A5 1.99660 0.00000 -0.00020 0.00022 0.00003 1.99662 A6 1.97785 0.00001 -0.00019 0.00014 -0.00005 1.97780 A7 1.96622 -0.00001 -0.00088 -0.00003 -0.00091 1.96530 A8 1.96641 0.00002 -0.00020 0.00005 -0.00016 1.96625 A9 1.96461 -0.00001 -0.00050 -0.00027 -0.00078 1.96383 A10 1.75425 -0.00001 0.00020 -0.00014 0.00006 1.75430 A11 1.81980 0.00000 0.00025 -0.00045 -0.00020 1.81961 A12 1.87266 -0.00002 -0.00009 -0.00041 -0.00050 1.87216 A13 1.99696 0.00001 0.00002 0.00026 0.00028 1.99724 A14 2.00875 0.00002 0.00001 0.00027 0.00027 2.00902 A15 1.98015 -0.00001 -0.00029 0.00025 -0.00004 1.98011 A16 1.85653 -0.00001 -0.00027 0.00014 -0.00014 1.85639 A17 1.92285 0.00001 -0.00011 0.00008 -0.00003 1.92282 A18 1.92291 -0.00000 0.00022 -0.00009 0.00013 1.92303 A19 1.94880 -0.00001 0.00001 -0.00027 -0.00026 1.94854 A20 1.93449 0.00001 0.00026 -0.00004 0.00022 1.93471 A21 1.87886 0.00000 -0.00010 0.00018 0.00007 1.87893 A22 1.85375 -0.00002 -0.00016 0.00014 -0.00002 1.85373 A23 1.91745 0.00001 0.00000 0.00005 0.00005 1.91749 A24 1.92409 0.00000 0.00008 -0.00017 -0.00009 1.92401 A25 1.93528 0.00001 -0.00012 0.00006 -0.00006 1.93522 A26 1.95242 -0.00000 0.00027 -0.00023 0.00003 1.95246 A27 1.88122 0.00000 -0.00007 0.00016 0.00009 1.88131 A28 1.89395 -0.00005 0.00008 -0.00047 -0.00040 1.89355 A29 1.93614 0.00001 -0.00010 0.00012 0.00003 1.93616 A30 1.94898 0.00002 0.00008 0.00013 0.00022 1.94919 A31 1.89156 0.00001 -0.00001 0.00000 -0.00000 1.89156 A32 1.89038 0.00001 -0.00004 -0.00001 -0.00005 1.89033 A33 1.90143 0.00001 -0.00001 0.00021 0.00020 1.90162 A34 1.88621 0.00001 -0.00008 0.00010 0.00003 1.88624 A35 1.95216 -0.00003 0.00002 -0.00017 -0.00015 1.95201 A36 1.95045 -0.00000 -0.00001 -0.00001 -0.00002 1.95043 A37 1.87956 0.00000 -0.00009 0.00001 -0.00008 1.87948 A38 1.87960 -0.00000 0.00012 -0.00015 -0.00003 1.87958 A39 1.91286 0.00003 0.00003 0.00021 0.00024 1.91310 A40 1.94509 -0.00001 -0.00008 -0.00002 -0.00010 1.94499 A41 1.89182 -0.00004 0.00016 -0.00037 -0.00021 1.89161 A42 1.93802 0.00001 0.00002 0.00009 0.00010 1.93812 A43 1.88646 0.00001 -0.00001 0.00004 0.00003 1.88648 A44 1.90797 0.00001 -0.00004 0.00019 0.00015 1.90812 A45 1.89297 0.00001 -0.00004 0.00007 0.00002 1.89300 A46 1.94365 -0.00000 -0.00005 0.00003 -0.00002 1.94363 A47 1.96289 -0.00000 0.00004 0.00004 0.00008 1.96297 A48 1.88955 -0.00001 -0.00005 -0.00006 -0.00010 1.88945 A49 1.90422 0.00001 0.00001 0.00017 0.00018 1.90440 A50 1.87589 -0.00001 0.00009 -0.00033 -0.00024 1.87565 A51 1.88465 0.00001 -0.00004 0.00013 0.00008 1.88473 D1 2.59088 -0.00001 -0.00334 -0.00038 -0.00372 2.58716 D2 0.34506 -0.00000 -0.00168 -0.00003 -0.00171 0.34334 D3 -1.60939 -0.00001 -0.00298 -0.00055 -0.00353 -1.61292 D4 2.42797 -0.00000 -0.00132 -0.00020 -0.00152 2.42645 D5 0.50819 -0.00001 -0.00327 -0.00058 -0.00384 0.50434 D6 -1.73764 -0.00000 -0.00161 -0.00022 -0.00183 -1.73948 D7 -0.61570 -0.00001 0.00077 0.00006 0.00083 -0.61486 D8 1.47840 -0.00000 0.00054 0.00023 0.00077 1.47917 D9 -2.73405 0.00000 0.00050 0.00035 0.00086 -2.73320 D10 -2.56845 0.00000 0.00027 0.00052 0.00078 -2.56767 D11 -0.47436 0.00000 0.00003 0.00069 0.00072 -0.47364 D12 1.59637 0.00001 -0.00000 0.00081 0.00081 1.59718 D13 1.37841 -0.00001 0.00069 0.00007 0.00076 1.37917 D14 -2.81068 -0.00001 0.00045 0.00024 0.00069 -2.80999 D15 -0.73995 -0.00000 0.00042 0.00036 0.00078 -0.73917 D16 1.16892 0.00000 -0.00085 0.00092 0.00008 1.16900 D17 -3.04040 -0.00001 -0.00081 0.00073 -0.00008 -3.04048 D18 -0.96275 -0.00001 -0.00075 0.00063 -0.00012 -0.96286 D19 3.05417 0.00001 -0.00008 0.00059 0.00051 3.05468 D20 -1.15515 -0.00000 -0.00004 0.00040 0.00035 -1.15480 D21 0.92250 -0.00001 0.00001 0.00030 0.00031 0.92281 D22 -0.88415 0.00002 -0.00051 0.00108 0.00058 -0.88357 D23 1.18972 0.00001 -0.00047 0.00088 0.00042 1.19014 D24 -3.01581 0.00000 -0.00041 0.00079 0.00038 -3.01544 D25 -1.04998 0.00000 0.00195 -0.00042 0.00152 -1.04846 D26 1.09366 0.00001 0.00196 -0.00015 0.00181 1.09547 D27 -3.10864 0.00002 0.00190 -0.00000 0.00189 -3.10675 D28 -2.95249 -0.00001 0.00156 -0.00039 0.00116 -2.95133 D29 -0.80885 0.00001 0.00157 -0.00012 0.00145 -0.80740 D30 1.27204 0.00001 0.00151 0.00002 0.00153 1.27357 D31 0.97982 -0.00002 0.00184 -0.00076 0.00108 0.98090 D32 3.12347 -0.00000 0.00185 -0.00049 0.00136 3.12483 D33 -1.07883 0.00000 0.00179 -0.00035 0.00144 -1.07739 D34 0.05529 0.00000 0.00192 -0.00008 0.00184 0.05713 D35 -2.01730 -0.00001 0.00173 -0.00015 0.00159 -2.01571 D36 2.16071 0.00001 0.00199 -0.00001 0.00197 2.16268 D37 -2.19137 0.00001 0.00377 0.00015 0.00392 -2.18745 D38 2.01923 0.00000 0.00359 0.00008 0.00367 2.02289 D39 -0.08595 0.00002 0.00384 0.00022 0.00405 -0.08190 D40 -0.44357 -0.00001 -0.00131 0.00010 -0.00121 -0.44478 D41 -2.55854 0.00000 -0.00109 0.00030 -0.00080 -2.55934 D42 1.65421 -0.00001 -0.00104 0.00009 -0.00095 1.65326 D43 1.49496 -0.00001 -0.00090 -0.00040 -0.00130 1.49366 D44 -0.62002 0.00000 -0.00068 -0.00021 -0.00089 -0.62091 D45 -2.69045 -0.00001 -0.00063 -0.00042 -0.00104 -2.69149 D46 -2.44866 0.00001 -0.00132 0.00056 -0.00077 -2.44942 D47 1.71956 0.00002 -0.00111 0.00076 -0.00036 1.71920 D48 -0.35088 0.00001 -0.00105 0.00055 -0.00051 -0.35139 D49 -3.12601 0.00001 0.00104 0.00033 0.00138 -3.12464 D50 -1.04988 -0.00000 0.00102 0.00012 0.00114 -1.04874 D51 1.07478 0.00002 0.00100 0.00057 0.00156 1.07634 D52 1.25837 0.00001 0.00066 0.00064 0.00130 1.25967 D53 -2.94869 0.00000 0.00064 0.00043 0.00107 -2.94762 D54 -0.82403 0.00003 0.00061 0.00088 0.00149 -0.82254 D55 -1.09436 -0.00002 0.00094 -0.00031 0.00063 -1.09373 D56 0.98177 -0.00003 0.00092 -0.00052 0.00040 0.98217 D57 3.10643 -0.00000 0.00090 -0.00007 0.00082 3.10725 D58 -3.09435 -0.00000 -0.00020 -0.00063 -0.00083 -3.09518 D59 -1.02833 -0.00001 -0.00035 -0.00065 -0.00099 -1.02932 D60 1.12375 0.00000 -0.00030 -0.00050 -0.00080 1.12295 D61 -1.15873 -0.00002 -0.00001 -0.00092 -0.00093 -1.15966 D62 0.90729 -0.00002 -0.00016 -0.00094 -0.00109 0.90620 D63 3.05937 -0.00001 -0.00011 -0.00080 -0.00090 3.05847 D64 1.18850 0.00001 -0.00029 0.00004 -0.00026 1.18824 D65 -3.02866 0.00001 -0.00044 0.00002 -0.00042 -3.02908 D66 -0.87658 0.00002 -0.00039 0.00016 -0.00023 -0.87681 D67 0.70871 0.00000 0.00016 -0.00003 0.00013 0.70884 D68 -1.37375 -0.00000 0.00032 -0.00020 0.00012 -1.37363 D69 2.80881 -0.00001 0.00031 -0.00028 0.00003 2.80884 D70 2.80698 0.00000 -0.00014 0.00000 -0.00014 2.80684 D71 0.72452 -0.00000 0.00002 -0.00017 -0.00014 0.72438 D72 -1.37611 -0.00001 0.00001 -0.00025 -0.00024 -1.37634 D73 -1.38156 0.00000 -0.00008 0.00002 -0.00006 -1.38163 D74 2.81917 0.00000 0.00008 -0.00015 -0.00007 2.81909 D75 0.71854 -0.00001 0.00007 -0.00023 -0.00017 0.71837 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.008394 0.001800 NO RMS Displacement 0.001382 0.001200 NO Predicted change in Energy=-3.578636D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009054 0.028529 -0.050046 2 8 0 -0.017912 0.143807 1.504622 3 1 0 0.716744 -0.349649 1.922617 4 6 0 -1.413767 -0.212070 2.129632 5 6 0 -2.188031 -0.621026 0.870651 6 6 0 -1.516621 0.104853 -0.305288 7 1 0 -1.833641 1.151141 -0.349953 8 1 0 -1.761718 -0.359467 -1.263586 9 1 0 -3.240251 -0.342607 0.968343 10 1 0 -2.143006 -1.705567 0.735577 11 6 0 -1.883125 1.087803 2.761739 12 1 0 -2.853082 0.911994 3.237844 13 1 0 -1.179608 1.426297 3.527301 14 1 0 -2.004617 1.878515 2.016548 15 6 0 -1.186132 -1.325678 3.136071 16 1 0 -2.158639 -1.617339 3.545660 17 1 0 -0.742621 -2.210810 2.670390 18 1 0 -0.559083 -0.996368 3.970407 19 6 0 0.788919 1.222922 -0.539829 20 1 0 1.841397 1.146774 -0.250164 21 1 0 0.738174 1.247141 -1.633481 22 1 0 0.374107 2.157205 -0.153383 23 6 0 0.622980 -1.307701 -0.412128 24 1 0 1.649562 -1.378232 -0.036815 25 1 0 0.046006 -2.157749 -0.038418 26 1 0 0.666259 -1.382087 -1.503119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.558961 0.000000 3 H 2.135697 0.978744 0.000000 4 C 2.604246 1.570253 2.144962 0.000000 5 C 2.453068 2.386693 3.101290 1.533546 0.000000 6 C 1.530925 2.350196 3.187171 2.457612 1.536399 7 H 2.163173 2.784069 3.731140 2.860590 2.180835 8 H 2.166806 3.310154 4.036677 3.414195 2.192059 9 H 3.408150 3.302675 4.070442 2.168335 1.092808 10 H 2.859728 2.920212 3.380200 2.169265 1.093847 11 C 3.541234 2.439362 3.087023 1.519712 2.566959 12 H 4.436127 3.410625 4.008145 2.136184 2.897593 13 H 4.015142 2.661870 3.053711 2.166231 3.502320 14 H 3.416947 2.686685 3.518430 2.175417 2.755799 15 C 3.656601 2.487117 2.458870 1.518177 2.575357 16 H 4.500967 3.442410 3.536826 2.129496 2.854677 17 H 3.599102 2.725517 2.480491 2.176653 2.802800 18 H 4.185330 2.770011 2.497884 2.175790 3.521767 19 C 1.517638 2.448519 2.922641 3.746605 3.775159 20 H 2.171334 2.746316 2.867944 4.255112 4.540665 21 H 2.133221 3.411261 3.898208 4.573965 4.280583 22 H 2.165352 2.637504 3.272841 3.744611 3.915579 23 C 1.521868 2.488283 2.525409 3.436465 3.165253 24 H 2.174893 2.733697 2.401562 3.929046 4.015466 25 H 2.187002 2.771681 2.750413 3.258380 2.859868 26 H 2.134786 3.441359 3.578288 4.346531 3.789587 6 7 8 9 10 6 C 0.000000 7 H 1.094174 0.000000 8 H 1.092703 1.766872 0.000000 9 H 2.189351 2.438799 2.677285 0.000000 10 H 2.180225 3.071622 2.440087 1.765159 0.000000 11 C 3.241477 3.112729 4.279319 2.665358 3.460605 12 H 3.871872 3.737477 4.803183 2.621937 3.690145 13 H 4.067990 3.941645 5.145912 3.731426 4.304699 14 H 2.962253 2.481659 3.978297 2.749347 3.808633 15 C 3.741470 4.325073 4.541128 3.144022 2.611952 16 H 4.267076 4.790188 4.986847 3.072033 2.811511 17 H 3.849160 4.649249 4.465669 3.553210 2.441281 18 H 4.517869 4.990171 5.408018 4.077800 3.670954 19 C 2.573053 2.630404 3.087640 4.578174 4.335769 20 H 3.516380 3.676396 4.034628 5.433799 4.998301 21 H 2.855349 2.875916 2.994573 5.012449 4.757323 22 H 2.794652 2.434123 3.482518 4.535516 4.695435 23 C 2.566051 3.476314 2.703870 4.214459 3.020961 24 H 3.506613 4.316073 3.765591 5.098346 3.884239 25 H 2.762678 3.818230 2.828908 3.886874 2.365441 26 H 2.900131 3.741195 2.645411 4.738087 3.606713 11 12 13 14 15 11 C 0.000000 12 H 1.094716 0.000000 13 H 1.093435 1.774489 0.000000 14 H 1.093296 1.773590 1.779752 0.000000 15 C 2.539845 2.792178 2.779653 3.491433 0.000000 16 H 2.829882 2.640933 3.197274 3.818757 1.094806 17 H 3.491410 3.811556 3.762154 4.329287 1.094084 18 H 2.749133 3.072610 2.539823 3.764584 1.094419 19 C 4.249521 5.256583 4.523053 3.843008 4.889625 20 H 4.790313 5.853158 4.844982 4.523854 5.171609 21 H 5.120015 6.061291 5.508507 4.609148 5.750737 22 H 3.838834 4.844143 4.061489 3.231810 5.038385 23 C 4.700259 5.507482 5.122809 4.791107 3.982829 24 H 5.137422 6.020160 5.345326 5.308081 4.255716 25 H 4.700641 5.344336 5.202102 4.971857 3.505408 26 H 5.548760 6.334454 6.049742 5.491190 4.995660 16 17 18 19 20 16 H 0.000000 17 H 1.767318 0.000000 18 H 1.767652 1.788463 0.000000 19 C 5.783287 4.943849 5.204286 0.000000 20 H 6.168379 5.145888 5.307409 1.094265 0.000000 21 H 6.589406 5.716073 6.174121 1.095096 1.772213 22 H 5.860452 5.319805 5.274610 1.092837 1.784174 23 C 4.847409 3.490328 4.549815 2.539271 2.745036 24 H 5.233899 3.707382 4.591487 2.785630 2.541255 25 H 4.242419 2.821771 4.217299 3.497466 3.766715 26 H 5.790127 4.482177 5.622253 2.780116 3.057121 21 22 23 24 25 21 H 0.000000 22 H 1.775233 0.000000 23 C 2.834112 3.483455 0.000000 24 H 3.205083 3.760277 1.095310 0.000000 25 H 3.823166 4.328937 1.093225 1.782987 0.000000 26 H 2.633440 3.799175 1.094380 1.765488 1.769666 26 26 H 0.000000 Stoichiometry C8H17O(1+) Framework group C1[X(C8H17O)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.302228 -0.015094 -0.025714 2 8 0 0.006152 -0.042914 -0.891608 3 1 0 0.011136 0.634413 -1.598108 4 6 0 -1.301958 0.002507 -0.024151 5 6 0 -0.701831 0.143904 1.379991 6 6 0 0.707493 -0.464087 1.311607 7 1 0 0.663179 -1.556664 1.350694 8 1 0 1.337257 -0.125710 2.137983 9 1 0 -1.328500 -0.372455 2.111352 10 1 0 -0.657389 1.198503 1.666954 11 6 0 -1.973304 -1.334891 -0.289081 12 1 0 -2.911143 -1.370309 0.274484 13 1 0 -2.204748 -1.452231 -1.351279 14 1 0 -1.347529 -2.171693 0.032581 15 6 0 -2.116680 1.192174 -0.499316 16 1 0 -3.010157 1.264765 0.129198 17 1 0 -1.563052 2.130568 -0.399657 18 1 0 -2.447805 1.069239 -1.535171 19 6 0 2.245844 -1.008965 -0.677661 20 1 0 2.565791 -0.667177 -1.666717 21 1 0 3.135813 -1.105119 -0.046833 22 1 0 1.778255 -1.992518 -0.768643 23 6 0 1.832396 1.411433 -0.030644 24 1 0 2.067143 1.746317 -1.046740 25 1 0 1.134895 2.117992 0.426968 26 1 0 2.762512 1.433517 0.545607 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4671977 1.2154068 1.1547685 Standard basis: 6-31G(d) (6D, 7F) There are 169 symmetry adapted cartesian basis functions of A symmetry. There are 169 symmetry adapted basis functions of A symmetry. 169 basis functions, 320 primitive gaussians, 169 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 524.4698819453 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 26. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 169 RedAO= T EigKep= 2.79D-03 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 Initial guess from the checkpoint file: "/scratch/webmo-13362/556341/Gau-16171.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000198 -0.000042 0.000004 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. Inv3: Mode=1 IEnd= 8217075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1648. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1400 236. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1648. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 1574 215. Error on total polarization charges = 0.00783 SCF Done: E(RB3LYP) = -390.144952227 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0101 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000023329 0.000011289 0.000001505 2 8 0.000016918 -0.000053713 -0.000010094 3 1 -0.000025783 0.000017725 -0.000020679 4 6 -0.000015318 0.000031368 0.000000149 5 6 0.000010869 -0.000000991 -0.000012244 6 6 -0.000011608 0.000017731 0.000025565 7 1 0.000004118 -0.000012864 -0.000014069 8 1 0.000004500 -0.000015718 0.000006950 9 1 0.000002796 0.000000948 -0.000001175 10 1 0.000010017 0.000004840 0.000011742 11 6 0.000009278 0.000010017 -0.000013675 12 1 -0.000009029 0.000007654 -0.000002186 13 1 -0.000008832 -0.000000154 -0.000010120 14 1 -0.000008544 -0.000002399 0.000002665 15 6 0.000016997 -0.000013264 0.000015520 16 1 0.000002175 0.000007626 0.000010028 17 1 -0.000010446 0.000011814 -0.000002310 18 1 -0.000011253 0.000019324 -0.000003354 19 6 0.000009435 0.000004311 0.000008433 20 1 -0.000005883 -0.000003556 -0.000008140 21 1 -0.000000784 -0.000007880 -0.000007347 22 1 0.000004882 -0.000010043 -0.000014787 23 6 -0.000009488 -0.000027524 0.000022442 24 1 -0.000005123 0.000003352 0.000001864 25 1 -0.000002898 0.000005979 0.000008469 26 1 0.000009673 -0.000005869 0.000004848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053713 RMS 0.000013274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035899 RMS 0.000007230 Search for a local minimum. Step number 11 out of a maximum of 156 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 6 7 8 9 10 11 DE= -4.43D-07 DEPred=-3.58D-07 R= 1.24D+00 Trust test= 1.24D+00 RLast= 1.26D-02 DXMaxT set to 7.14D-01 ITU= 0 1 1 1 1 0 -1 1 1 1 0 Eigenvalues --- 0.00199 0.00312 0.00333 0.00344 0.00366 Eigenvalues --- 0.00440 0.00839 0.02797 0.03076 0.03374 Eigenvalues --- 0.03536 0.04754 0.04998 0.05206 0.05331 Eigenvalues --- 0.05397 0.05434 0.05487 0.05769 0.05798 Eigenvalues --- 0.05834 0.05839 0.06546 0.06770 0.07246 Eigenvalues --- 0.07332 0.08118 0.08586 0.09572 0.10172 Eigenvalues --- 0.12923 0.13160 0.15779 0.15856 0.15999 Eigenvalues --- 0.16000 0.16000 0.16005 0.16008 0.16020 Eigenvalues --- 0.16064 0.16136 0.16394 0.16496 0.16753 Eigenvalues --- 0.17544 0.21830 0.25385 0.27940 0.28477 Eigenvalues --- 0.29201 0.29274 0.29623 0.30297 0.31285 Eigenvalues --- 0.32087 0.32094 0.32121 0.32150 0.32189 Eigenvalues --- 0.32202 0.32211 0.32240 0.32248 0.32257 Eigenvalues --- 0.32270 0.32278 0.32287 0.32336 0.32515 Eigenvalues --- 0.33604 0.45741 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 RFO step: Lambda=-7.56958572D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.07739 -0.04246 -0.04857 0.01027 0.00350 RFO-DIIS coefs: -0.00012 Iteration 1 RMS(Cart)= 0.00024310 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94601 -0.00002 -0.00001 -0.00011 -0.00012 2.94589 R2 2.89303 0.00000 0.00004 -0.00003 0.00002 2.89305 R3 2.86792 0.00001 -0.00000 0.00001 0.00001 2.86793 R4 2.87591 -0.00001 0.00001 -0.00002 -0.00001 2.87591 R5 1.84956 -0.00004 -0.00003 -0.00002 -0.00005 1.84951 R6 2.96735 0.00000 0.00000 -0.00003 -0.00002 2.96733 R7 2.89798 -0.00002 0.00004 -0.00007 -0.00004 2.89794 R8 2.87184 -0.00001 -0.00001 -0.00001 -0.00002 2.87182 R9 2.86894 0.00001 0.00002 0.00003 0.00005 2.86898 R10 2.90337 -0.00001 0.00001 -0.00004 -0.00003 2.90334 R11 2.06511 -0.00000 0.00001 -0.00001 -0.00001 2.06510 R12 2.06707 -0.00001 -0.00001 -0.00000 -0.00002 2.06706 R13 2.06769 -0.00001 -0.00001 -0.00001 -0.00002 2.06766 R14 2.06491 -0.00000 -0.00000 -0.00000 -0.00000 2.06491 R15 2.06871 0.00001 0.00000 0.00003 0.00003 2.06874 R16 2.06629 -0.00001 -0.00001 -0.00002 -0.00003 2.06627 R17 2.06603 -0.00001 -0.00001 -0.00002 -0.00003 2.06600 R18 2.06888 -0.00000 -0.00000 -0.00000 -0.00001 2.06888 R19 2.06752 -0.00000 -0.00001 -0.00000 -0.00001 2.06751 R20 2.06815 -0.00001 -0.00001 -0.00001 -0.00002 2.06813 R21 2.06786 -0.00001 -0.00001 -0.00001 -0.00002 2.06784 R22 2.06943 0.00000 0.00000 0.00001 0.00001 2.06944 R23 2.06516 -0.00001 -0.00001 -0.00002 -0.00003 2.06514 R24 2.06984 -0.00001 -0.00000 -0.00001 -0.00002 2.06982 R25 2.06590 -0.00001 -0.00001 -0.00001 -0.00002 2.06587 R26 2.06808 0.00000 -0.00000 0.00000 -0.00000 2.06808 A1 1.72843 -0.00000 0.00001 -0.00001 -0.00000 1.72843 A2 1.84069 0.00001 0.00001 0.00012 0.00013 1.84082 A3 1.88026 -0.00001 -0.00004 -0.00013 -0.00017 1.88009 A4 2.00946 -0.00000 0.00003 0.00001 0.00005 2.00951 A5 1.99662 -0.00000 0.00001 -0.00006 -0.00006 1.99656 A6 1.97780 0.00001 -0.00002 0.00007 0.00005 1.97785 A7 1.96530 -0.00001 -0.00005 -0.00004 -0.00009 1.96521 A8 1.96625 0.00001 0.00004 0.00004 0.00008 1.96633 A9 1.96383 -0.00000 -0.00003 0.00003 0.00001 1.96384 A10 1.75430 -0.00001 -0.00002 -0.00005 -0.00007 1.75423 A11 1.81961 0.00002 0.00005 0.00016 0.00021 1.81981 A12 1.87216 -0.00001 -0.00009 -0.00006 -0.00015 1.87201 A13 1.99724 0.00000 0.00004 0.00000 0.00004 1.99728 A14 2.00902 0.00001 0.00003 -0.00002 0.00000 2.00902 A15 1.98011 -0.00001 -0.00002 -0.00001 -0.00003 1.98008 A16 1.85639 0.00001 -0.00001 0.00001 0.00001 1.85639 A17 1.92282 -0.00000 -0.00002 0.00004 0.00002 1.92284 A18 1.92303 -0.00001 0.00001 -0.00010 -0.00009 1.92294 A19 1.94854 0.00000 -0.00006 0.00006 -0.00000 1.94854 A20 1.93471 -0.00000 0.00008 -0.00006 0.00002 1.93473 A21 1.87893 0.00000 -0.00000 0.00005 0.00005 1.87897 A22 1.85373 -0.00000 0.00002 -0.00003 -0.00001 1.85372 A23 1.91749 0.00000 -0.00001 0.00007 0.00006 1.91755 A24 1.92401 -0.00000 -0.00001 -0.00007 -0.00008 1.92393 A25 1.93522 0.00001 -0.00002 0.00014 0.00011 1.93533 A26 1.95246 -0.00001 0.00001 -0.00011 -0.00010 1.95236 A27 1.88131 -0.00000 0.00001 0.00001 0.00002 1.88132 A28 1.89355 -0.00000 -0.00005 0.00000 -0.00005 1.89350 A29 1.93616 -0.00001 -0.00002 0.00000 -0.00002 1.93614 A30 1.94919 0.00001 0.00005 0.00004 0.00009 1.94928 A31 1.89156 0.00000 -0.00002 -0.00001 -0.00003 1.89153 A32 1.89033 -0.00001 -0.00002 -0.00004 -0.00006 1.89028 A33 1.90162 0.00000 0.00005 0.00001 0.00006 1.90169 A34 1.88624 0.00001 0.00000 0.00009 0.00009 1.88633 A35 1.95201 -0.00001 -0.00002 -0.00007 -0.00009 1.95191 A36 1.95043 -0.00001 -0.00001 -0.00008 -0.00009 1.95034 A37 1.87948 0.00000 -0.00001 0.00002 0.00000 1.87948 A38 1.87958 -0.00000 -0.00001 -0.00001 -0.00002 1.87955 A39 1.91310 0.00002 0.00006 0.00006 0.00012 1.91322 A40 1.94499 0.00000 -0.00002 0.00004 0.00002 1.94501 A41 1.89161 -0.00000 -0.00002 -0.00002 -0.00004 1.89157 A42 1.93812 0.00000 0.00003 0.00001 0.00004 1.93816 A43 1.88648 -0.00000 -0.00003 0.00002 -0.00001 1.88647 A44 1.90812 -0.00000 0.00005 -0.00002 0.00003 1.90815 A45 1.89300 -0.00000 -0.00001 -0.00003 -0.00004 1.89296 A46 1.94363 -0.00001 -0.00001 -0.00007 -0.00007 1.94356 A47 1.96297 -0.00001 0.00001 -0.00004 -0.00003 1.96294 A48 1.88945 0.00000 -0.00002 0.00005 0.00002 1.88947 A49 1.90440 0.00001 0.00005 0.00002 0.00006 1.90447 A50 1.87565 -0.00000 -0.00004 -0.00001 -0.00005 1.87560 A51 1.88473 0.00001 0.00001 0.00006 0.00007 1.88480 D1 2.58716 -0.00000 -0.00028 0.00004 -0.00024 2.58692 D2 0.34334 -0.00000 -0.00024 -0.00000 -0.00024 0.34310 D3 -1.61292 0.00000 -0.00024 0.00009 -0.00015 -1.61307 D4 2.42645 0.00000 -0.00020 0.00005 -0.00015 2.42630 D5 0.50434 0.00001 -0.00028 0.00017 -0.00011 0.50423 D6 -1.73948 0.00001 -0.00024 0.00012 -0.00011 -1.73959 D7 -0.61486 0.00000 0.00015 -0.00003 0.00012 -0.61474 D8 1.47917 0.00001 0.00013 0.00015 0.00028 1.47945 D9 -2.73320 0.00001 0.00013 0.00016 0.00029 -2.73291 D10 -2.56767 -0.00001 0.00012 -0.00016 -0.00004 -2.56771 D11 -0.47364 0.00000 0.00010 0.00002 0.00012 -0.47352 D12 1.59718 0.00000 0.00010 0.00003 0.00013 1.59731 D13 1.37917 -0.00001 0.00011 -0.00021 -0.00010 1.37906 D14 -2.80999 -0.00000 0.00009 -0.00003 0.00006 -2.80993 D15 -0.73917 -0.00000 0.00009 -0.00002 0.00007 -0.73910 D16 1.16900 -0.00000 -0.00001 0.00013 0.00011 1.16911 D17 -3.04048 -0.00000 -0.00008 0.00016 0.00009 -3.04039 D18 -0.96286 -0.00000 -0.00008 0.00012 0.00004 -0.96283 D19 3.05468 0.00000 0.00002 0.00019 0.00021 3.05488 D20 -1.15480 0.00000 -0.00004 0.00022 0.00018 -1.15462 D21 0.92281 -0.00000 -0.00005 0.00018 0.00013 0.92294 D22 -0.88357 0.00000 0.00004 0.00018 0.00022 -0.88335 D23 1.19014 0.00000 -0.00002 0.00021 0.00019 1.19033 D24 -3.01544 0.00000 -0.00003 0.00017 0.00014 -3.01530 D25 -1.04846 -0.00001 0.00042 0.00001 0.00043 -1.04803 D26 1.09547 -0.00001 0.00048 -0.00005 0.00043 1.09590 D27 -3.10675 -0.00000 0.00048 0.00003 0.00052 -3.10623 D28 -2.95133 0.00000 0.00042 0.00014 0.00056 -2.95077 D29 -0.80740 0.00000 0.00049 0.00008 0.00056 -0.80684 D30 1.27357 0.00001 0.00049 0.00016 0.00065 1.27422 D31 0.98090 0.00000 0.00039 0.00011 0.00050 0.98140 D32 3.12483 0.00000 0.00046 0.00005 0.00051 3.12533 D33 -1.07739 0.00001 0.00045 0.00013 0.00059 -1.07680 D34 0.05713 0.00000 0.00023 0.00004 0.00027 0.05740 D35 -2.01571 -0.00000 0.00018 0.00000 0.00018 -2.01553 D36 2.16268 0.00000 0.00022 -0.00003 0.00018 2.16287 D37 -2.18745 0.00001 0.00028 0.00004 0.00032 -2.18713 D38 2.02289 0.00000 0.00023 0.00000 0.00023 2.02312 D39 -0.08190 0.00000 0.00027 -0.00004 0.00023 -0.08166 D40 -0.44478 -0.00000 -0.00013 -0.00007 -0.00020 -0.44498 D41 -2.55934 -0.00001 -0.00004 -0.00017 -0.00021 -2.55955 D42 1.65326 -0.00001 -0.00003 -0.00019 -0.00022 1.65304 D43 1.49366 0.00001 -0.00007 0.00008 0.00002 1.49367 D44 -0.62091 0.00001 0.00002 -0.00001 0.00000 -0.62090 D45 -2.69149 0.00001 0.00003 -0.00004 -0.00001 -2.69150 D46 -2.44942 0.00001 -0.00002 0.00005 0.00002 -2.44940 D47 1.71920 0.00000 0.00006 -0.00005 0.00001 1.71921 D48 -0.35139 0.00001 0.00007 -0.00008 -0.00000 -0.35139 D49 -3.12464 0.00000 0.00045 -0.00018 0.00027 -3.12436 D50 -1.04874 -0.00000 0.00038 -0.00019 0.00019 -1.04855 D51 1.07634 0.00000 0.00047 -0.00015 0.00032 1.07666 D52 1.25967 0.00000 0.00043 -0.00021 0.00022 1.25989 D53 -2.94762 -0.00000 0.00036 -0.00022 0.00014 -2.94748 D54 -0.82254 0.00000 0.00045 -0.00018 0.00027 -0.82227 D55 -1.09373 -0.00000 0.00037 -0.00016 0.00020 -1.09352 D56 0.98217 -0.00000 0.00030 -0.00018 0.00012 0.98229 D57 3.10725 0.00000 0.00039 -0.00014 0.00025 3.10750 D58 -3.09518 0.00001 -0.00017 -0.00018 -0.00035 -3.09553 D59 -1.02932 0.00001 -0.00020 -0.00015 -0.00035 -1.02967 D60 1.12295 0.00001 -0.00015 -0.00018 -0.00033 1.12263 D61 -1.15966 -0.00001 -0.00023 -0.00029 -0.00053 -1.16019 D62 0.90620 -0.00001 -0.00026 -0.00026 -0.00052 0.90568 D63 3.05847 -0.00001 -0.00021 -0.00029 -0.00050 3.05797 D64 1.18824 -0.00001 -0.00016 -0.00033 -0.00049 1.18775 D65 -3.02908 -0.00000 -0.00019 -0.00029 -0.00049 -3.02957 D66 -0.87681 -0.00000 -0.00015 -0.00032 -0.00047 -0.87728 D67 0.70884 0.00000 -0.00001 0.00007 0.00006 0.70890 D68 -1.37363 -0.00000 -0.00001 -0.00006 -0.00007 -1.37369 D69 2.80884 -0.00001 -0.00001 -0.00009 -0.00010 2.80874 D70 2.80684 0.00001 -0.00007 0.00016 0.00009 2.80693 D71 0.72438 -0.00000 -0.00007 0.00003 -0.00004 0.72434 D72 -1.37634 -0.00000 -0.00007 -0.00000 -0.00007 -1.37642 D73 -1.38163 0.00001 -0.00006 0.00022 0.00016 -1.38147 D74 2.81909 0.00000 -0.00006 0.00008 0.00003 2.81912 D75 0.71837 0.00000 -0.00006 0.00005 -0.00000 0.71837 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001066 0.001800 YES RMS Displacement 0.000243 0.001200 YES Predicted change in Energy=-3.773896D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.559 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5309 -DE/DX = 0.0 ! ! R3 R(1,19) 1.5176 -DE/DX = 0.0 ! ! R4 R(1,23) 1.5219 -DE/DX = 0.0 ! ! R5 R(2,3) 0.9787 -DE/DX = 0.0 ! ! R6 R(2,4) 1.5703 -DE/DX = 0.0 ! ! R7 R(4,5) 1.5335 -DE/DX = 0.0 ! ! R8 R(4,11) 1.5197 -DE/DX = 0.0 ! ! R9 R(4,15) 1.5182 -DE/DX = 0.0 ! ! R10 R(5,6) 1.5364 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0928 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0938 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0942 -DE/DX = 0.0 ! ! R14 R(6,8) 1.0927 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0947 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0934 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0933 -DE/DX = 0.0 ! ! R18 R(15,16) 1.0948 -DE/DX = 0.0 ! ! R19 R(15,17) 1.0941 -DE/DX = 0.0 ! ! R20 R(15,18) 1.0944 -DE/DX = 0.0 ! ! R21 R(19,20) 1.0943 -DE/DX = 0.0 ! ! R22 R(19,21) 1.0951 -DE/DX = 0.0 ! ! R23 R(19,22) 1.0928 -DE/DX = 0.0 ! ! R24 R(23,24) 1.0953 -DE/DX = 0.0 ! ! R25 R(23,25) 1.0932 -DE/DX = 0.0 ! ! R26 R(23,26) 1.0944 -DE/DX = 0.0 ! ! A1 A(2,1,6) 99.0319 -DE/DX = 0.0 ! ! A2 A(2,1,19) 105.4639 -DE/DX = 0.0 ! ! A3 A(2,1,23) 107.7311 -DE/DX = 0.0 ! ! A4 A(6,1,19) 115.1339 -DE/DX = 0.0 ! ! A5 A(6,1,23) 114.3979 -DE/DX = 0.0 ! ! A6 A(19,1,23) 113.3196 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.6034 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.6578 -DE/DX = 0.0 ! ! A9 A(3,2,4) 112.5192 -DE/DX = 0.0 ! ! A10 A(2,4,5) 100.5143 -DE/DX = 0.0 ! ! A11 A(2,4,11) 104.2557 -DE/DX = 0.0 ! ! A12 A(2,4,15) 107.2667 -DE/DX = 0.0 ! ! A13 A(5,4,11) 114.4333 -DE/DX = 0.0 ! ! A14 A(5,4,15) 115.1082 -DE/DX = 0.0 ! ! A15 A(11,4,15) 113.4519 -DE/DX = 0.0 ! ! A16 A(4,5,6) 106.3632 -DE/DX = 0.0 ! ! A17 A(4,5,9) 110.1697 -DE/DX = 0.0 ! ! A18 A(4,5,10) 110.1817 -DE/DX = 0.0 ! ! A19 A(6,5,9) 111.6432 -DE/DX = 0.0 ! ! A20 A(6,5,10) 110.8507 -DE/DX = 0.0 ! ! A21 A(9,5,10) 107.6546 -DE/DX = 0.0 ! ! A22 A(1,6,5) 106.2108 -DE/DX = 0.0 ! ! A23 A(1,6,7) 109.8642 -DE/DX = 0.0 ! ! A24 A(1,6,8) 110.2375 -DE/DX = 0.0 ! ! A25 A(5,6,7) 110.8797 -DE/DX = 0.0 ! ! A26 A(5,6,8) 111.8676 -DE/DX = 0.0 ! ! A27 A(7,6,8) 107.7909 -DE/DX = 0.0 ! ! A28 A(4,11,12) 108.4925 -DE/DX = 0.0 ! ! A29 A(4,11,13) 110.934 -DE/DX = 0.0 ! ! A30 A(4,11,14) 111.6805 -DE/DX = 0.0 ! ! A31 A(12,11,13) 108.3784 -DE/DX = 0.0 ! ! A32 A(12,11,14) 108.308 -DE/DX = 0.0 ! ! A33 A(13,11,14) 108.9549 -DE/DX = 0.0 ! ! A34 A(4,15,16) 108.0735 -DE/DX = 0.0 ! ! A35 A(4,15,17) 111.8417 -DE/DX = 0.0 ! ! A36 A(4,15,18) 111.7513 -DE/DX = 0.0 ! ! A37 A(16,15,17) 107.6861 -DE/DX = 0.0 ! ! A38 A(16,15,18) 107.6918 -DE/DX = 0.0 ! ! A39 A(17,15,18) 109.6126 -DE/DX = 0.0 ! ! A40 A(1,19,20) 111.4399 -DE/DX = 0.0 ! ! A41 A(1,19,21) 108.3815 -DE/DX = 0.0 ! ! A42 A(1,19,22) 111.0464 -DE/DX = 0.0 ! ! A43 A(20,19,21) 108.0876 -DE/DX = 0.0 ! ! A44 A(20,19,22) 109.3273 -DE/DX = 0.0 ! ! A45 A(21,19,22) 108.4608 -DE/DX = 0.0 ! ! A46 A(1,23,24) 111.3619 -DE/DX = 0.0 ! ! A47 A(1,23,25) 112.4698 -DE/DX = 0.0 ! ! A48 A(1,23,26) 108.2574 -DE/DX = 0.0 ! ! A49 A(24,23,25) 109.1142 -DE/DX = 0.0 ! ! A50 A(24,23,26) 107.4667 -DE/DX = 0.0 ! ! A51 A(25,23,26) 107.9872 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 148.2333 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) 19.6721 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) -92.4133 -DE/DX = 0.0 ! ! D4 D(19,1,2,4) 139.0255 -DE/DX = 0.0 ! ! D5 D(23,1,2,3) 28.8966 -DE/DX = 0.0 ! ! D6 D(23,1,2,4) -99.6646 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -35.229 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 84.75 -DE/DX = 0.0 ! ! D9 D(2,1,6,8) -156.6008 -DE/DX = 0.0 ! ! D10 D(19,1,6,5) -147.1166 -DE/DX = 0.0 ! ! D11 D(19,1,6,7) -27.1376 -DE/DX = 0.0 ! ! D12 D(19,1,6,8) 91.5116 -DE/DX = 0.0 ! ! D13 D(23,1,6,5) 79.0205 -DE/DX = 0.0 ! ! D14 D(23,1,6,7) -161.0006 -DE/DX = 0.0 ! ! D15 D(23,1,6,8) -42.3514 -DE/DX = 0.0 ! ! D16 D(2,1,19,20) 66.9788 -DE/DX = 0.0 ! ! D17 D(2,1,19,21) -174.2065 -DE/DX = 0.0 ! ! D18 D(2,1,19,22) -55.1681 -DE/DX = 0.0 ! ! D19 D(6,1,19,20) 175.0202 -DE/DX = 0.0 ! ! D20 D(6,1,19,21) -66.1651 -DE/DX = 0.0 ! ! D21 D(6,1,19,22) 52.8734 -DE/DX = 0.0 ! ! D22 D(23,1,19,20) -50.6249 -DE/DX = 0.0 ! ! D23 D(23,1,19,21) 68.1898 -DE/DX = 0.0 ! ! D24 D(23,1,19,22) -172.7717 -DE/DX = 0.0 ! ! D25 D(2,1,23,24) -60.0723 -DE/DX = 0.0 ! ! D26 D(2,1,23,25) 62.7656 -DE/DX = 0.0 ! ! D27 D(2,1,23,26) -178.0034 -DE/DX = 0.0 ! ! D28 D(6,1,23,24) -169.0985 -DE/DX = 0.0 ! ! D29 D(6,1,23,25) -46.2606 -DE/DX = 0.0 ! ! D30 D(6,1,23,26) 72.9704 -DE/DX = 0.0 ! ! D31 D(19,1,23,24) 56.2014 -DE/DX = 0.0 ! ! D32 D(19,1,23,25) 179.0393 -DE/DX = 0.0 ! ! D33 D(19,1,23,26) -61.7297 -DE/DX = 0.0 ! ! D34 D(1,2,4,5) 3.2733 -DE/DX = 0.0 ! ! D35 D(1,2,4,11) -115.4917 -DE/DX = 0.0 ! ! D36 D(1,2,4,15) 123.9127 -DE/DX = 0.0 ! ! D37 D(3,2,4,5) -125.3317 -DE/DX = 0.0 ! ! D38 D(3,2,4,11) 115.9032 -DE/DX = 0.0 ! ! D39 D(3,2,4,15) -4.6924 -DE/DX = 0.0 ! ! D40 D(2,4,5,6) -25.4839 -DE/DX = 0.0 ! ! D41 D(2,4,5,9) -146.6393 -DE/DX = 0.0 ! ! D42 D(2,4,5,10) 94.7247 -DE/DX = 0.0 ! ! D43 D(11,4,5,6) 85.5802 -DE/DX = 0.0 ! ! D44 D(11,4,5,9) -35.5753 -DE/DX = 0.0 ! ! D45 D(11,4,5,10) -154.2113 -DE/DX = 0.0 ! ! D46 D(15,4,5,6) -140.3415 -DE/DX = 0.0 ! ! D47 D(15,4,5,9) 98.5031 -DE/DX = 0.0 ! ! D48 D(15,4,5,10) -20.1329 -DE/DX = 0.0 ! ! D49 D(2,4,11,12) -179.0285 -DE/DX = 0.0 ! ! D50 D(2,4,11,13) -60.0884 -DE/DX = 0.0 ! ! D51 D(2,4,11,14) 61.67 -DE/DX = 0.0 ! ! D52 D(5,4,11,12) 72.1737 -DE/DX = 0.0 ! ! D53 D(5,4,11,13) -168.8862 -DE/DX = 0.0 ! ! D54 D(5,4,11,14) -47.1278 -DE/DX = 0.0 ! ! D55 D(15,4,11,12) -62.6661 -DE/DX = 0.0 ! ! D56 D(15,4,11,13) 56.2741 -DE/DX = 0.0 ! ! D57 D(15,4,11,14) 178.0324 -DE/DX = 0.0 ! ! D58 D(2,4,15,16) -177.3407 -DE/DX = 0.0 ! ! D59 D(2,4,15,17) -58.9757 -DE/DX = 0.0 ! ! D60 D(2,4,15,18) 64.3405 -DE/DX = 0.0 ! ! D61 D(5,4,15,16) -66.4436 -DE/DX = 0.0 ! ! D62 D(5,4,15,17) 51.9213 -DE/DX = 0.0 ! ! D63 D(5,4,15,18) 175.2375 -DE/DX = 0.0 ! ! D64 D(11,4,15,16) 68.0813 -DE/DX = 0.0 ! ! D65 D(11,4,15,17) -173.5538 -DE/DX = 0.0 ! ! D66 D(11,4,15,18) -50.2376 -DE/DX = 0.0 ! ! D67 D(4,5,6,1) 40.6135 -DE/DX = 0.0 ! ! D68 D(4,5,6,7) -78.703 -DE/DX = 0.0 ! ! D69 D(4,5,6,8) 160.9347 -DE/DX = 0.0 ! ! D70 D(9,5,6,1) 160.8202 -DE/DX = 0.0 ! ! D71 D(9,5,6,7) 41.5038 -DE/DX = 0.0 ! ! D72 D(9,5,6,8) -78.8586 -DE/DX = 0.0 ! ! D73 D(10,5,6,1) -79.1613 -DE/DX = 0.0 ! ! D74 D(10,5,6,7) 161.5222 -DE/DX = 0.0 ! ! D75 D(10,5,6,8) 41.1598 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009054 0.028529 -0.050046 2 8 0 -0.017912 0.143807 1.504622 3 1 0 0.716744 -0.349649 1.922617 4 6 0 -1.413767 -0.212070 2.129632 5 6 0 -2.188031 -0.621026 0.870651 6 6 0 -1.516621 0.104853 -0.305288 7 1 0 -1.833641 1.151141 -0.349953 8 1 0 -1.761718 -0.359467 -1.263586 9 1 0 -3.240251 -0.342607 0.968343 10 1 0 -2.143006 -1.705567 0.735577 11 6 0 -1.883125 1.087803 2.761739 12 1 0 -2.853082 0.911994 3.237844 13 1 0 -1.179608 1.426297 3.527301 14 1 0 -2.004617 1.878515 2.016548 15 6 0 -1.186132 -1.325678 3.136071 16 1 0 -2.158639 -1.617339 3.545660 17 1 0 -0.742621 -2.210810 2.670390 18 1 0 -0.559083 -0.996368 3.970407 19 6 0 0.788919 1.222922 -0.539829 20 1 0 1.841397 1.146774 -0.250164 21 1 0 0.738174 1.247141 -1.633481 22 1 0 0.374107 2.157205 -0.153383 23 6 0 0.622980 -1.307701 -0.412128 24 1 0 1.649562 -1.378232 -0.036815 25 1 0 0.046006 -2.157749 -0.038418 26 1 0 0.666259 -1.382087 -1.503119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.558961 0.000000 3 H 2.135697 0.978744 0.000000 4 C 2.604246 1.570253 2.144962 0.000000 5 C 2.453068 2.386693 3.101290 1.533546 0.000000 6 C 1.530925 2.350196 3.187171 2.457612 1.536399 7 H 2.163173 2.784069 3.731140 2.860590 2.180835 8 H 2.166806 3.310154 4.036677 3.414195 2.192059 9 H 3.408150 3.302675 4.070442 2.168335 1.092808 10 H 2.859728 2.920212 3.380200 2.169265 1.093847 11 C 3.541234 2.439362 3.087023 1.519712 2.566959 12 H 4.436127 3.410625 4.008145 2.136184 2.897593 13 H 4.015142 2.661870 3.053711 2.166231 3.502320 14 H 3.416947 2.686685 3.518430 2.175417 2.755799 15 C 3.656601 2.487117 2.458870 1.518177 2.575357 16 H 4.500967 3.442410 3.536826 2.129496 2.854677 17 H 3.599102 2.725517 2.480491 2.176653 2.802800 18 H 4.185330 2.770011 2.497884 2.175790 3.521767 19 C 1.517638 2.448519 2.922641 3.746605 3.775159 20 H 2.171334 2.746316 2.867944 4.255112 4.540665 21 H 2.133221 3.411261 3.898208 4.573965 4.280583 22 H 2.165352 2.637504 3.272841 3.744611 3.915579 23 C 1.521868 2.488283 2.525409 3.436465 3.165253 24 H 2.174893 2.733697 2.401562 3.929046 4.015466 25 H 2.187002 2.771681 2.750413 3.258380 2.859868 26 H 2.134786 3.441359 3.578288 4.346531 3.789587 6 7 8 9 10 6 C 0.000000 7 H 1.094174 0.000000 8 H 1.092703 1.766872 0.000000 9 H 2.189351 2.438799 2.677285 0.000000 10 H 2.180225 3.071622 2.440087 1.765159 0.000000 11 C 3.241477 3.112729 4.279319 2.665358 3.460605 12 H 3.871872 3.737477 4.803183 2.621937 3.690145 13 H 4.067990 3.941645 5.145912 3.731426 4.304699 14 H 2.962253 2.481659 3.978297 2.749347 3.808633 15 C 3.741470 4.325073 4.541128 3.144022 2.611952 16 H 4.267076 4.790188 4.986847 3.072033 2.811511 17 H 3.849160 4.649249 4.465669 3.553210 2.441281 18 H 4.517869 4.990171 5.408018 4.077800 3.670954 19 C 2.573053 2.630404 3.087640 4.578174 4.335769 20 H 3.516380 3.676396 4.034628 5.433799 4.998301 21 H 2.855349 2.875916 2.994573 5.012449 4.757323 22 H 2.794652 2.434123 3.482518 4.535516 4.695435 23 C 2.566051 3.476314 2.703870 4.214459 3.020961 24 H 3.506613 4.316073 3.765591 5.098346 3.884239 25 H 2.762678 3.818230 2.828908 3.886874 2.365441 26 H 2.900131 3.741195 2.645411 4.738087 3.606713 11 12 13 14 15 11 C 0.000000 12 H 1.094716 0.000000 13 H 1.093435 1.774489 0.000000 14 H 1.093296 1.773590 1.779752 0.000000 15 C 2.539845 2.792178 2.779653 3.491433 0.000000 16 H 2.829882 2.640933 3.197274 3.818757 1.094806 17 H 3.491410 3.811556 3.762154 4.329287 1.094084 18 H 2.749133 3.072610 2.539823 3.764584 1.094419 19 C 4.249521 5.256583 4.523053 3.843008 4.889625 20 H 4.790313 5.853158 4.844982 4.523854 5.171609 21 H 5.120015 6.061291 5.508507 4.609148 5.750737 22 H 3.838834 4.844143 4.061489 3.231810 5.038385 23 C 4.700259 5.507482 5.122809 4.791107 3.982829 24 H 5.137422 6.020160 5.345326 5.308081 4.255716 25 H 4.700641 5.344336 5.202102 4.971857 3.505408 26 H 5.548760 6.334454 6.049742 5.491190 4.995660 16 17 18 19 20 16 H 0.000000 17 H 1.767318 0.000000 18 H 1.767652 1.788463 0.000000 19 C 5.783287 4.943849 5.204286 0.000000 20 H 6.168379 5.145888 5.307409 1.094265 0.000000 21 H 6.589406 5.716073 6.174121 1.095096 1.772213 22 H 5.860452 5.319805 5.274610 1.092837 1.784174 23 C 4.847409 3.490328 4.549815 2.539271 2.745036 24 H 5.233899 3.707382 4.591487 2.785630 2.541255 25 H 4.242419 2.821771 4.217299 3.497466 3.766715 26 H 5.790127 4.482177 5.622253 2.780116 3.057121 21 22 23 24 25 21 H 0.000000 22 H 1.775233 0.000000 23 C 2.834112 3.483455 0.000000 24 H 3.205083 3.760277 1.095310 0.000000 25 H 3.823166 4.328937 1.093225 1.782987 0.000000 26 H 2.633440 3.799175 1.094380 1.765488 1.769666 26 26 H 0.000000 Stoichiometry C8H17O(1+) Framework group C1[X(C8H17O)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.302228 -0.015094 -0.025714 2 8 0 0.006152 -0.042914 -0.891608 3 1 0 0.011136 0.634413 -1.598108 4 6 0 -1.301958 0.002507 -0.024151 5 6 0 -0.701831 0.143904 1.379991 6 6 0 0.707493 -0.464087 1.311607 7 1 0 0.663179 -1.556664 1.350694 8 1 0 1.337257 -0.125710 2.137983 9 1 0 -1.328500 -0.372455 2.111352 10 1 0 -0.657389 1.198503 1.666954 11 6 0 -1.973304 -1.334891 -0.289081 12 1 0 -2.911143 -1.370309 0.274484 13 1 0 -2.204748 -1.452231 -1.351279 14 1 0 -1.347529 -2.171693 0.032581 15 6 0 -2.116680 1.192174 -0.499316 16 1 0 -3.010157 1.264765 0.129198 17 1 0 -1.563052 2.130568 -0.399657 18 1 0 -2.447805 1.069239 -1.535171 19 6 0 2.245844 -1.008965 -0.677661 20 1 0 2.565791 -0.667177 -1.666717 21 1 0 3.135813 -1.105119 -0.046833 22 1 0 1.778255 -1.992518 -0.768643 23 6 0 1.832396 1.411433 -0.030644 24 1 0 2.067143 1.746317 -1.046740 25 1 0 1.134895 2.117992 0.426968 26 1 0 2.762512 1.433517 0.545607 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4671977 1.2154068 1.1547685 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.27777 -10.30170 -10.30079 -10.21510 -10.21485 Alpha occ. eigenvalues -- -10.20592 -10.20490 -10.19987 -10.19957 -1.13530 Alpha occ. eigenvalues -- -0.85510 -0.84858 -0.76070 -0.72722 -0.71794 Alpha occ. eigenvalues -- -0.66809 -0.64490 -0.61640 -0.54130 -0.51676 Alpha occ. eigenvalues -- -0.49421 -0.47689 -0.46960 -0.45346 -0.44693 Alpha occ. eigenvalues -- -0.43007 -0.42211 -0.41289 -0.40436 -0.39672 Alpha occ. eigenvalues -- -0.39533 -0.38778 -0.36514 -0.36222 -0.35694 Alpha occ. eigenvalues -- -0.35458 Alpha virt. eigenvalues -- 0.00545 0.04648 0.05173 0.07995 0.09591 Alpha virt. eigenvalues -- 0.09897 0.12490 0.12845 0.13566 0.14925 Alpha virt. eigenvalues -- 0.15087 0.15313 0.15972 0.16344 0.17228 Alpha virt. eigenvalues -- 0.17799 0.18494 0.20062 0.20080 0.20532 Alpha virt. eigenvalues -- 0.21403 0.22174 0.24147 0.25565 0.26365 Alpha virt. eigenvalues -- 0.27039 0.46461 0.47311 0.48114 0.48941 Alpha virt. eigenvalues -- 0.50809 0.52241 0.53350 0.55331 0.56232 Alpha virt. eigenvalues -- 0.56650 0.60678 0.61848 0.63409 0.65440 Alpha virt. eigenvalues -- 0.66926 0.67724 0.70633 0.73009 0.73696 Alpha virt. eigenvalues -- 0.76613 0.77908 0.79047 0.81996 0.83031 Alpha virt. eigenvalues -- 0.84671 0.86015 0.86742 0.87942 0.88315 Alpha virt. eigenvalues -- 0.88894 0.89739 0.90539 0.90776 0.91687 Alpha virt. eigenvalues -- 0.93105 0.94573 0.95777 0.96450 0.96914 Alpha virt. eigenvalues -- 0.99043 1.00361 1.01646 1.05676 1.10259 Alpha virt. eigenvalues -- 1.20383 1.25462 1.27450 1.29393 1.35937 Alpha virt. eigenvalues -- 1.39553 1.46337 1.49256 1.50910 1.57945 Alpha virt. eigenvalues -- 1.63513 1.64596 1.71281 1.73699 1.74592 Alpha virt. eigenvalues -- 1.76585 1.78053 1.81411 1.82866 1.85982 Alpha virt. eigenvalues -- 1.87225 1.88943 1.89615 1.95811 2.01677 Alpha virt. eigenvalues -- 2.02921 2.04697 2.06387 2.08486 2.12550 Alpha virt. eigenvalues -- 2.13885 2.15861 2.16171 2.19760 2.21469 Alpha virt. eigenvalues -- 2.22996 2.24298 2.25910 2.26730 2.28499 Alpha virt. eigenvalues -- 2.29906 2.37123 2.43415 2.48524 2.49788 Alpha virt. eigenvalues -- 2.51402 2.58895 2.60174 2.64511 2.69638 Alpha virt. eigenvalues -- 2.70360 2.75826 2.82753 2.89299 3.88537 Alpha virt. eigenvalues -- 4.15516 4.15893 4.27698 4.28788 4.30343 Alpha virt. eigenvalues -- 4.45805 4.65646 4.67105 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.735129 0.116343 -0.009977 -0.033940 -0.038343 0.377612 2 O 0.116343 8.365898 0.233567 0.115843 -0.045409 -0.051729 3 H -0.009977 0.233567 0.276176 -0.011674 0.003154 0.004414 4 C -0.033940 0.115843 -0.011674 4.730034 0.378605 -0.040683 5 C -0.038343 -0.045409 0.003154 0.378605 5.115374 0.333829 6 C 0.377612 -0.051729 0.004414 -0.040683 0.333829 5.115027 7 H -0.034522 -0.000096 -0.000162 -0.001858 -0.034368 0.374316 8 H -0.030644 0.002679 -0.000110 0.004090 -0.022420 0.374689 9 H 0.004220 0.002635 -0.000086 -0.031833 0.374753 -0.023158 10 H -0.002337 0.000792 -0.000177 -0.036758 0.375019 -0.033636 11 C 0.000872 -0.047432 0.002415 0.393833 -0.060795 -0.002699 12 H -0.000047 0.002907 -0.000126 -0.026988 -0.002040 0.000204 13 H -0.000060 -0.000954 0.000283 -0.023211 0.004696 -0.000218 14 H 0.000482 -0.001343 -0.000089 -0.025974 -0.005646 0.001548 15 C 0.002293 -0.031570 0.000757 0.397392 -0.051617 0.003532 16 H -0.000059 0.002729 -0.000085 -0.024405 -0.003486 0.000090 17 H -0.000045 -0.001571 0.001750 -0.025601 -0.006183 0.000005 18 H -0.000089 -0.002405 0.001731 -0.026664 0.004772 -0.000181 19 C 0.399935 -0.043017 0.000870 0.003180 0.003755 -0.053828 20 H -0.024999 -0.001721 0.000870 -0.000106 -0.000187 0.004572 21 H -0.026648 0.002893 -0.000128 -0.000076 0.000117 -0.002760 22 H -0.023383 -0.000677 -0.000104 -0.000054 0.000032 -0.005668 23 C 0.390700 -0.036040 -0.000456 -0.000391 -0.003255 -0.059413 24 H -0.024955 -0.002736 0.003766 -0.000109 -0.000228 0.004799 25 H -0.027453 -0.001532 0.000005 0.000749 0.002009 -0.006359 26 H -0.024602 0.002840 -0.000059 -0.000009 0.000145 -0.002849 7 8 9 10 11 12 1 C -0.034522 -0.030644 0.004220 -0.002337 0.000872 -0.000047 2 O -0.000096 0.002679 0.002635 0.000792 -0.047432 0.002907 3 H -0.000162 -0.000110 -0.000086 -0.000177 0.002415 -0.000126 4 C -0.001858 0.004090 -0.031833 -0.036758 0.393833 -0.026988 5 C -0.034368 -0.022420 0.374753 0.375019 -0.060795 -0.002040 6 C 0.374316 0.374689 -0.023158 -0.033636 -0.002699 0.000204 7 H 0.526863 -0.026219 -0.004930 0.004159 0.001403 0.000039 8 H -0.026219 0.500632 -0.000167 -0.005030 0.000019 -0.000007 9 H -0.004930 -0.000167 0.502595 -0.026735 -0.003266 0.001236 10 H 0.004159 -0.005030 -0.026735 0.529425 0.004774 -0.000062 11 C 0.001403 0.000019 -0.003266 0.004774 5.131587 0.365737 12 H 0.000039 -0.000007 0.001236 -0.000062 0.365737 0.513690 13 H -0.000099 0.000003 0.000128 -0.000151 0.366623 -0.022516 14 H 0.002535 -0.000045 0.000488 0.000026 0.370164 -0.023113 15 C 0.000026 -0.000141 0.001616 -0.005409 -0.066551 -0.001954 16 H -0.000005 -0.000001 0.000411 0.000329 -0.001009 0.001123 17 H -0.000001 -0.000007 0.000009 0.003819 0.004902 -0.000010 18 H 0.000006 0.000003 -0.000130 0.000131 -0.005316 0.000161 19 C -0.005678 0.001561 -0.000112 -0.000008 -0.000326 0.000006 20 H 0.000097 -0.000113 0.000002 0.000005 0.000007 -0.000000 21 H 0.000180 0.000362 -0.000002 -0.000006 0.000003 -0.000000 22 H 0.004302 -0.000026 -0.000009 -0.000001 0.000107 0.000004 23 C 0.004887 -0.004264 0.000058 0.001344 0.000065 0.000004 24 H -0.000143 0.000100 0.000002 -0.000089 -0.000003 -0.000000 25 H 0.000011 0.000324 -0.000036 0.002840 0.000012 0.000000 26 H -0.000017 0.001597 -0.000006 0.000092 0.000004 -0.000000 13 14 15 16 17 18 1 C -0.000060 0.000482 0.002293 -0.000059 -0.000045 -0.000089 2 O -0.000954 -0.001343 -0.031570 0.002729 -0.001571 -0.002405 3 H 0.000283 -0.000089 0.000757 -0.000085 0.001750 0.001731 4 C -0.023211 -0.025974 0.397392 -0.024405 -0.025601 -0.026664 5 C 0.004696 -0.005646 -0.051617 -0.003486 -0.006183 0.004772 6 C -0.000218 0.001548 0.003532 0.000090 0.000005 -0.000181 7 H -0.000099 0.002535 0.000026 -0.000005 -0.000001 0.000006 8 H 0.000003 -0.000045 -0.000141 -0.000001 -0.000007 0.000003 9 H 0.000128 0.000488 0.001616 0.000411 0.000009 -0.000130 10 H -0.000151 0.000026 -0.005409 0.000329 0.003819 0.000131 11 C 0.366623 0.370164 -0.066551 -0.001009 0.004902 -0.005316 12 H -0.022516 -0.023113 -0.001954 0.001123 -0.000010 0.000161 13 H 0.517971 -0.025876 -0.004873 -0.000037 -0.000062 0.003697 14 H -0.025876 0.518473 0.004684 -0.000029 -0.000159 -0.000031 15 C -0.004873 0.004684 5.158534 0.366953 0.365302 0.367401 16 H -0.000037 -0.000029 0.366953 0.493344 -0.020246 -0.022485 17 H -0.000062 -0.000159 0.365302 -0.020246 0.515048 -0.027780 18 H 0.003697 -0.000031 0.367401 -0.022485 -0.027780 0.514487 19 C 0.000012 -0.000169 -0.000093 0.000003 -0.000005 -0.000002 20 H 0.000001 -0.000001 -0.000003 0.000000 0.000000 0.000001 21 H 0.000000 0.000006 0.000002 -0.000000 0.000000 0.000000 22 H 0.000010 0.000378 -0.000000 -0.000000 -0.000001 0.000000 23 C -0.000003 0.000016 -0.000313 0.000007 0.000364 0.000007 24 H -0.000000 -0.000000 0.000001 -0.000000 0.000003 -0.000001 25 H -0.000000 -0.000003 -0.000231 0.000017 0.001141 -0.000008 26 H -0.000000 0.000000 0.000010 -0.000000 0.000010 -0.000000 19 20 21 22 23 24 1 C 0.399935 -0.024999 -0.026648 -0.023383 0.390700 -0.024955 2 O -0.043017 -0.001721 0.002893 -0.000677 -0.036040 -0.002736 3 H 0.000870 0.000870 -0.000128 -0.000104 -0.000456 0.003766 4 C 0.003180 -0.000106 -0.000076 -0.000054 -0.000391 -0.000109 5 C 0.003755 -0.000187 0.000117 0.000032 -0.003255 -0.000228 6 C -0.053828 0.004572 -0.002760 -0.005668 -0.059413 0.004799 7 H -0.005678 0.000097 0.000180 0.004302 0.004887 -0.000143 8 H 0.001561 -0.000113 0.000362 -0.000026 -0.004264 0.000100 9 H -0.000112 0.000002 -0.000002 -0.000009 0.000058 0.000002 10 H -0.000008 0.000005 -0.000006 -0.000001 0.001344 -0.000089 11 C -0.000326 0.000007 0.000003 0.000107 0.000065 -0.000003 12 H 0.000006 -0.000000 -0.000000 0.000004 0.000004 -0.000000 13 H 0.000012 0.000001 0.000000 0.000010 -0.000003 -0.000000 14 H -0.000169 -0.000001 0.000006 0.000378 0.000016 -0.000000 15 C -0.000093 -0.000003 0.000002 -0.000000 -0.000313 0.000001 16 H 0.000003 0.000000 -0.000000 -0.000000 0.000007 -0.000000 17 H -0.000005 0.000000 0.000000 -0.000001 0.000364 0.000003 18 H -0.000002 0.000001 0.000000 0.000000 0.000007 -0.000001 19 C 5.123054 0.368305 0.365990 0.366608 -0.068857 -0.005159 20 H 0.368305 0.521560 -0.024021 -0.025764 -0.004718 0.003587 21 H 0.365990 -0.024021 0.512696 -0.021874 -0.000940 0.000063 22 H 0.366608 -0.025764 -0.021874 0.516392 0.004828 -0.000058 23 C -0.068857 -0.004718 -0.000940 0.004828 5.168187 0.366194 24 H -0.005159 0.003587 0.000063 -0.000058 0.366194 0.515429 25 H 0.004751 -0.000030 -0.000045 -0.000158 0.369034 -0.027441 26 H -0.001517 0.000015 0.001021 -0.000010 0.365544 -0.021817 25 26 1 C -0.027453 -0.024602 2 O -0.001532 0.002840 3 H 0.000005 -0.000059 4 C 0.000749 -0.000009 5 C 0.002009 0.000145 6 C -0.006359 -0.002849 7 H 0.000011 -0.000017 8 H 0.000324 0.001597 9 H -0.000036 -0.000006 10 H 0.002840 0.000092 11 C 0.000012 0.000004 12 H 0.000000 -0.000000 13 H -0.000000 -0.000000 14 H -0.000003 0.000000 15 C -0.000231 0.000010 16 H 0.000017 -0.000000 17 H 0.001141 0.000010 18 H -0.000008 -0.000000 19 C 0.004751 -0.001517 20 H -0.000030 0.000015 21 H -0.000045 0.001021 22 H -0.000158 -0.000010 23 C 0.369034 0.365544 24 H -0.027441 -0.021817 25 H 0.515114 -0.021498 26 H -0.021498 0.498162 Mulliken charges: 1 1 C 0.274517 2 O -0.580894 3 H 0.493476 4 C 0.286607 5 C -0.322283 6 C -0.311453 7 H 0.189273 8 H 0.203137 9 H 0.202319 10 H 0.187641 11 C -0.455128 12 H 0.191755 13 H 0.184637 14 H 0.183679 15 C -0.505748 16 H 0.206843 17 H 0.189316 18 H 0.192694 19 C -0.459259 20 H 0.182642 21 H 0.193166 22 H 0.185125 23 C -0.492589 24 H 0.188795 25 H 0.188786 26 H 0.202945 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.274517 2 O -0.087418 4 C 0.286607 5 C 0.067677 6 C 0.080957 11 C 0.104942 15 C 0.083105 19 C 0.101675 23 C 0.087937 Electronic spatial extent (au): = 1280.3640 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0240 Y= 1.3573 Z= -1.0164 Tot= 1.6959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.1862 YY= -50.1333 ZZ= -47.7444 XY= 0.1012 XZ= 0.0829 YZ= -2.4198 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1685 YY= -3.7787 ZZ= -1.3898 XY= 0.1012 XZ= 0.0829 YZ= -2.4198 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5318 YYY= 1.3135 ZZZ= -9.1934 XYY= -0.1469 XXY= 1.1907 XXZ= -0.9528 XZZ= 0.1959 YZZ= 4.1695 YYZ= -2.1197 XYZ= 0.5873 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -884.4828 YYYY= -382.2690 ZZZZ= -281.3337 XXXY= -1.0556 XXXZ= 0.6684 YYYX= -0.6846 YYYZ= -1.4413 ZZZX= 1.2964 ZZZY= -9.1750 XXYY= -215.1987 XXZZ= -197.4319 YYZZ= -113.7144 XXYZ= -0.3854 YYXZ= -0.6334 ZZXY= 2.6669 N-N= 5.244698819453D+02 E-N=-1.939567123212D+03 KE= 3.862611750554D+02 B after Tr= 0.004322 -0.042900 -0.000881 Rot= 0.999993 -0.002224 -0.000392 0.003087 Ang= -0.44 deg. Final structure in terms of initial Z-matrix: C O,1,B1 H,2,B2,1,A1 C,2,B3,1,A2,3,D1,0 C,4,B4,2,A3,1,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,6,B7,1,A6,2,D5,0 H,5,B8,6,A7,1,D6,0 H,5,B9,6,A8,1,D7,0 C,4,B10,5,A9,6,D8,0 H,11,B11,4,A10,5,D9,0 H,11,B12,4,A11,5,D10,0 H,11,B13,4,A12,5,D11,0 C,4,B14,5,A13,6,D12,0 H,15,B15,4,A14,5,D13,0 H,15,B16,4,A15,5,D14,0 H,15,B17,4,A16,5,D15,0 C,1,B18,2,A17,3,D16,0 H,19,B19,1,A18,2,D17,0 H,19,B20,1,A19,2,D18,0 H,19,B21,1,A20,2,D19,0 C,1,B22,2,A21,3,D20,0 H,23,B23,1,A22,2,D21,0 H,23,B24,1,A23,2,D22,0 H,23,B25,1,A24,2,D23,0 Variables: B1=1.55896104 B2=0.9787436 B3=1.57025347 B4=1.53354584 B5=1.53092527 B6=1.09417372 B7=1.09270287 B8=1.09280752 B9=1.09384723 B10=1.51971223 B11=1.09471562 B12=1.09343529 B13=1.09329628 B14=1.51817665 B15=1.09480608 B16=1.0940839 B17=1.09441865 B18=1.51763767 B19=1.09426499 B20=1.09509583 B21=1.09283731 B22=1.52186799 B23=1.09531025 B24=1.09322471 B25=1.09438035 A1=112.60343808 A2=112.65783061 A3=100.51426446 A4=99.03185499 A5=109.86421129 A6=110.23751586 A7=111.64315569 A8=110.85067421 A9=114.43334148 A10=108.492496 A11=110.93403285 A12=111.68054072 A13=115.10821168 A14=108.07346637 A15=111.84173472 A16=111.75133806 A17=105.46385781 A18=111.43987593 A19=108.38148739 A20=111.04635528 A21=107.73107436 A22=111.36185739 A23=112.46982693 A24=108.25740139 D1=-128.56120917 D2=3.27334687 D3=148.23333797 D4=84.75002327 D5=-156.60077912 D6=160.8202434 D7=-79.16132751 D8=85.58017336 D9=72.17370998 D10=-168.88617675 D11=-47.12784358 D12=-140.34151105 D13=-66.4436088 D14=51.92133781 D15=175.23752937 D16=-92.41329964 D17=66.97879854 D18=-174.20652398 D19=-55.16805072 D20=28.89662874 D21=-60.07234698 D22=62.76558715 D23=-178.00343889 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-31G(d)\C8H17O1(1+)\BESSELMAN\24-Dec -2020\0\\#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Conn ectivity\\C8H17O(+1) tertiary cation\\1,1\C,-0.0090543735,0.0285288263 ,-0.0500459947\O,-0.0179120418,0.1438070845,1.5046218145\H,0.716744368 6,-0.3496492741,1.922616804\C,-1.4137666938,-0.2120700191,2.1296315938 \C,-2.1880307442,-0.621026024,0.8706506488\C,-1.5166213353,0.104852504 4,-0.3052884794\H,-1.8336410601,1.1511410632,-0.3499525352\H,-1.761717 5132,-0.359466779,-1.2635864618\H,-3.2402509199,-0.3426070172,0.968343 2066\H,-2.1430062566,-1.705567264,0.735577148\C,-1.8831247214,1.087802 5059,2.761738957\H,-2.8530823904,0.9119939991,3.2378437581\H,-1.179607 5438,1.4262971162,3.5273013031\H,-2.0046170574,1.8785152055,2.01654783 71\C,-1.1861319018,-1.3256780749,3.1360707803\H,-2.1586392943,-1.61733 89007,3.5456604394\H,-0.742620988,-2.2108104246,2.6703902275\H,-0.5590 828379,-0.996368454,3.9704069436\C,0.7889186173,1.2229221411,-0.539829 437\H,1.8413973353,1.146774403,-0.2501642309\H,0.7381736887,1.24714101 ,-1.6334807877\H,0.3741069261,2.157204524,-0.1533827098\C,0.6229803253 ,-1.307701244,-0.412128193\H,1.6495618489,-1.3782321008,-0.0368145764\ H,0.0460057794,-2.1577490107,-0.0384178458\H,0.6662594984,-1.382087341 2,-1.5031194773\\Version=ES64L-G16RevC.01\State=1-A\HF=-390.1449522\RM SD=2.962e-09\RMSF=1.327e-05\Dipole=0.4452482,-0.4263783,0.255203\Quadr upole=0.9500513,-3.4843962,2.5343449,-0.7191845,-1.903963,-1.110639\PG =C01 [X(C8H17O1)]\\@ The archive entry for this job was punched. IT PROBABLY IS NOT POSSIBLE FOR A SCIENTIST TO INTERROGATE NATURE FROM A WHOLLY DISINTERESTED VIEWPOINT. EVEN IF HE HAS NO PARTICULAR AXE TO GRIND, HE IS LIKELY TO HAVE A DISTINCTIVE WAY OF VIEWING NATURE. -- JOHN LOSEE Job cpu time: 0 days 1 hours 10 minutes 26.9 seconds. Elapsed time: 0 days 0 hours 5 minutes 59.9 seconds. File lengths (MBytes): RWF= 76 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 24 16:08:31 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=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-13362/556341/Gau-16171.chk" -------------------------- C8H17O(+1) tertiary cation -------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0090543735,0.0285288263,-0.0500459947 O,0,-0.0179120418,0.1438070845,1.5046218145 H,0,0.7167443686,-0.3496492741,1.922616804 C,0,-1.4137666938,-0.2120700191,2.1296315938 C,0,-2.1880307442,-0.621026024,0.8706506488 C,0,-1.5166213353,0.1048525044,-0.3052884794 H,0,-1.8336410601,1.1511410632,-0.3499525352 H,0,-1.7617175132,-0.359466779,-1.2635864618 H,0,-3.2402509199,-0.3426070172,0.9683432066 H,0,-2.1430062566,-1.705567264,0.735577148 C,0,-1.8831247214,1.0878025059,2.761738957 H,0,-2.8530823904,0.9119939991,3.2378437581 H,0,-1.1796075438,1.4262971162,3.5273013031 H,0,-2.0046170574,1.8785152055,2.0165478371 C,0,-1.1861319018,-1.3256780749,3.1360707803 H,0,-2.1586392943,-1.6173389007,3.5456604394 H,0,-0.742620988,-2.2108104246,2.6703902275 H,0,-0.5590828379,-0.996368454,3.9704069436 C,0,0.7889186173,1.2229221411,-0.539829437 H,0,1.8413973353,1.146774403,-0.2501642309 H,0,0.7381736887,1.24714101,-1.6334807877 H,0,0.3741069261,2.157204524,-0.1533827098 C,0,0.6229803253,-1.307701244,-0.412128193 H,0,1.6495618489,-1.3782321008,-0.0368145764 H,0,0.0460057794,-2.1577490107,-0.0384178458 H,0,0.6662594984,-1.3820873412,-1.5031194773 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.559 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5309 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.5176 calculate D2E/DX2 analytically ! ! R4 R(1,23) 1.5219 calculate D2E/DX2 analytically ! ! R5 R(2,3) 0.9787 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.5703 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.5335 calculate D2E/DX2 analytically ! ! R8 R(4,11) 1.5197 calculate D2E/DX2 analytically ! ! R9 R(4,15) 1.5182 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.5364 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0928 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.0938 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.0942 calculate D2E/DX2 analytically ! ! R14 R(6,8) 1.0927 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0947 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0934 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0933 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.0948 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.0941 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.0944 calculate D2E/DX2 analytically ! ! R21 R(19,20) 1.0943 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.0951 calculate D2E/DX2 analytically ! ! R23 R(19,22) 1.0928 calculate D2E/DX2 analytically ! ! R24 R(23,24) 1.0953 calculate D2E/DX2 analytically ! ! R25 R(23,25) 1.0932 calculate D2E/DX2 analytically ! ! R26 R(23,26) 1.0944 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 99.0319 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 105.4639 calculate D2E/DX2 analytically ! ! A3 A(2,1,23) 107.7311 calculate D2E/DX2 analytically ! ! A4 A(6,1,19) 115.1339 calculate D2E/DX2 analytically ! ! A5 A(6,1,23) 114.3979 calculate D2E/DX2 analytically ! ! A6 A(19,1,23) 113.3196 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.6034 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 112.6578 calculate D2E/DX2 analytically ! ! A9 A(3,2,4) 112.5192 calculate D2E/DX2 analytically ! ! A10 A(2,4,5) 100.5143 calculate D2E/DX2 analytically ! ! A11 A(2,4,11) 104.2557 calculate D2E/DX2 analytically ! ! A12 A(2,4,15) 107.2667 calculate D2E/DX2 analytically ! ! A13 A(5,4,11) 114.4333 calculate D2E/DX2 analytically ! ! A14 A(5,4,15) 115.1082 calculate D2E/DX2 analytically ! ! A15 A(11,4,15) 113.4519 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 106.3632 calculate D2E/DX2 analytically ! ! A17 A(4,5,9) 110.1697 calculate D2E/DX2 analytically ! ! A18 A(4,5,10) 110.1817 calculate D2E/DX2 analytically ! ! A19 A(6,5,9) 111.6432 calculate D2E/DX2 analytically ! ! A20 A(6,5,10) 110.8507 calculate D2E/DX2 analytically ! ! A21 A(9,5,10) 107.6546 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 106.2108 calculate D2E/DX2 analytically ! ! A23 A(1,6,7) 109.8642 calculate D2E/DX2 analytically ! ! A24 A(1,6,8) 110.2375 calculate D2E/DX2 analytically ! ! A25 A(5,6,7) 110.8797 calculate D2E/DX2 analytically ! ! A26 A(5,6,8) 111.8676 calculate D2E/DX2 analytically ! ! A27 A(7,6,8) 107.7909 calculate D2E/DX2 analytically ! ! A28 A(4,11,12) 108.4925 calculate D2E/DX2 analytically ! ! A29 A(4,11,13) 110.934 calculate D2E/DX2 analytically ! ! A30 A(4,11,14) 111.6805 calculate D2E/DX2 analytically ! ! A31 A(12,11,13) 108.3784 calculate D2E/DX2 analytically ! ! A32 A(12,11,14) 108.308 calculate D2E/DX2 analytically ! ! A33 A(13,11,14) 108.9549 calculate D2E/DX2 analytically ! ! A34 A(4,15,16) 108.0735 calculate D2E/DX2 analytically ! ! A35 A(4,15,17) 111.8417 calculate D2E/DX2 analytically ! ! A36 A(4,15,18) 111.7513 calculate D2E/DX2 analytically ! ! A37 A(16,15,17) 107.6861 calculate D2E/DX2 analytically ! ! A38 A(16,15,18) 107.6918 calculate D2E/DX2 analytically ! ! A39 A(17,15,18) 109.6126 calculate D2E/DX2 analytically ! ! A40 A(1,19,20) 111.4399 calculate D2E/DX2 analytically ! ! A41 A(1,19,21) 108.3815 calculate D2E/DX2 analytically ! ! A42 A(1,19,22) 111.0464 calculate D2E/DX2 analytically ! ! A43 A(20,19,21) 108.0876 calculate D2E/DX2 analytically ! ! A44 A(20,19,22) 109.3273 calculate D2E/DX2 analytically ! ! A45 A(21,19,22) 108.4608 calculate D2E/DX2 analytically ! ! A46 A(1,23,24) 111.3619 calculate D2E/DX2 analytically ! ! A47 A(1,23,25) 112.4698 calculate D2E/DX2 analytically ! ! A48 A(1,23,26) 108.2574 calculate D2E/DX2 analytically ! ! A49 A(24,23,25) 109.1142 calculate D2E/DX2 analytically ! ! A50 A(24,23,26) 107.4667 calculate D2E/DX2 analytically ! ! A51 A(25,23,26) 107.9872 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 148.2333 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) 19.6721 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,3) -92.4133 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,4) 139.0255 calculate D2E/DX2 analytically ! ! D5 D(23,1,2,3) 28.8966 calculate D2E/DX2 analytically ! ! D6 D(23,1,2,4) -99.6646 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -35.229 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) 84.75 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,8) -156.6008 calculate D2E/DX2 analytically ! ! D10 D(19,1,6,5) -147.1166 calculate D2E/DX2 analytically ! ! D11 D(19,1,6,7) -27.1376 calculate D2E/DX2 analytically ! ! D12 D(19,1,6,8) 91.5116 calculate D2E/DX2 analytically ! ! D13 D(23,1,6,5) 79.0205 calculate D2E/DX2 analytically ! ! D14 D(23,1,6,7) -161.0006 calculate D2E/DX2 analytically ! ! D15 D(23,1,6,8) -42.3514 calculate D2E/DX2 analytically ! ! D16 D(2,1,19,20) 66.9788 calculate D2E/DX2 analytically ! ! D17 D(2,1,19,21) -174.2065 calculate D2E/DX2 analytically ! ! D18 D(2,1,19,22) -55.1681 calculate D2E/DX2 analytically ! ! D19 D(6,1,19,20) 175.0202 calculate D2E/DX2 analytically ! ! D20 D(6,1,19,21) -66.1651 calculate D2E/DX2 analytically ! ! D21 D(6,1,19,22) 52.8734 calculate D2E/DX2 analytically ! ! D22 D(23,1,19,20) -50.6249 calculate D2E/DX2 analytically ! ! D23 D(23,1,19,21) 68.1898 calculate D2E/DX2 analytically ! ! D24 D(23,1,19,22) -172.7717 calculate D2E/DX2 analytically ! ! D25 D(2,1,23,24) -60.0723 calculate D2E/DX2 analytically ! ! D26 D(2,1,23,25) 62.7656 calculate D2E/DX2 analytically ! ! D27 D(2,1,23,26) -178.0034 calculate D2E/DX2 analytically ! ! D28 D(6,1,23,24) -169.0985 calculate D2E/DX2 analytically ! ! D29 D(6,1,23,25) -46.2606 calculate D2E/DX2 analytically ! ! D30 D(6,1,23,26) 72.9704 calculate D2E/DX2 analytically ! ! D31 D(19,1,23,24) 56.2014 calculate D2E/DX2 analytically ! ! D32 D(19,1,23,25) 179.0393 calculate D2E/DX2 analytically ! ! D33 D(19,1,23,26) -61.7297 calculate D2E/DX2 analytically ! ! D34 D(1,2,4,5) 3.2733 calculate D2E/DX2 analytically ! ! D35 D(1,2,4,11) -115.4917 calculate D2E/DX2 analytically ! ! D36 D(1,2,4,15) 123.9127 calculate D2E/DX2 analytically ! ! D37 D(3,2,4,5) -125.3317 calculate D2E/DX2 analytically ! ! D38 D(3,2,4,11) 115.9032 calculate D2E/DX2 analytically ! ! D39 D(3,2,4,15) -4.6924 calculate D2E/DX2 analytically ! ! D40 D(2,4,5,6) -25.4839 calculate D2E/DX2 analytically ! ! D41 D(2,4,5,9) -146.6393 calculate D2E/DX2 analytically ! ! D42 D(2,4,5,10) 94.7247 calculate D2E/DX2 analytically ! ! D43 D(11,4,5,6) 85.5802 calculate D2E/DX2 analytically ! ! D44 D(11,4,5,9) -35.5753 calculate D2E/DX2 analytically ! ! D45 D(11,4,5,10) -154.2113 calculate D2E/DX2 analytically ! ! D46 D(15,4,5,6) -140.3415 calculate D2E/DX2 analytically ! ! D47 D(15,4,5,9) 98.5031 calculate D2E/DX2 analytically ! ! D48 D(15,4,5,10) -20.1329 calculate D2E/DX2 analytically ! ! D49 D(2,4,11,12) -179.0285 calculate D2E/DX2 analytically ! ! D50 D(2,4,11,13) -60.0884 calculate D2E/DX2 analytically ! ! D51 D(2,4,11,14) 61.67 calculate D2E/DX2 analytically ! ! D52 D(5,4,11,12) 72.1737 calculate D2E/DX2 analytically ! ! D53 D(5,4,11,13) -168.8862 calculate D2E/DX2 analytically ! ! D54 D(5,4,11,14) -47.1278 calculate D2E/DX2 analytically ! ! D55 D(15,4,11,12) -62.6661 calculate D2E/DX2 analytically ! ! D56 D(15,4,11,13) 56.2741 calculate D2E/DX2 analytically ! ! D57 D(15,4,11,14) 178.0324 calculate D2E/DX2 analytically ! ! D58 D(2,4,15,16) -177.3407 calculate D2E/DX2 analytically ! ! D59 D(2,4,15,17) -58.9757 calculate D2E/DX2 analytically ! ! D60 D(2,4,15,18) 64.3405 calculate D2E/DX2 analytically ! ! D61 D(5,4,15,16) -66.4436 calculate D2E/DX2 analytically ! ! D62 D(5,4,15,17) 51.9213 calculate D2E/DX2 analytically ! ! D63 D(5,4,15,18) 175.2375 calculate D2E/DX2 analytically ! ! D64 D(11,4,15,16) 68.0813 calculate D2E/DX2 analytically ! ! D65 D(11,4,15,17) -173.5538 calculate D2E/DX2 analytically ! ! D66 D(11,4,15,18) -50.2376 calculate D2E/DX2 analytically ! ! D67 D(4,5,6,1) 40.6135 calculate D2E/DX2 analytically ! ! D68 D(4,5,6,7) -78.703 calculate D2E/DX2 analytically ! ! D69 D(4,5,6,8) 160.9347 calculate D2E/DX2 analytically ! ! D70 D(9,5,6,1) 160.8202 calculate D2E/DX2 analytically ! ! D71 D(9,5,6,7) 41.5038 calculate D2E/DX2 analytically ! ! D72 D(9,5,6,8) -78.8586 calculate D2E/DX2 analytically ! ! D73 D(10,5,6,1) -79.1613 calculate D2E/DX2 analytically ! ! D74 D(10,5,6,7) 161.5222 calculate D2E/DX2 analytically ! ! D75 D(10,5,6,8) 41.1598 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 -0.009054 0.028529 -0.050046 2 8 0 -0.017912 0.143807 1.504622 3 1 0 0.716744 -0.349649 1.922617 4 6 0 -1.413767 -0.212070 2.129632 5 6 0 -2.188031 -0.621026 0.870651 6 6 0 -1.516621 0.104853 -0.305288 7 1 0 -1.833641 1.151141 -0.349953 8 1 0 -1.761718 -0.359467 -1.263586 9 1 0 -3.240251 -0.342607 0.968343 10 1 0 -2.143006 -1.705567 0.735577 11 6 0 -1.883125 1.087803 2.761739 12 1 0 -2.853082 0.911994 3.237844 13 1 0 -1.179608 1.426297 3.527301 14 1 0 -2.004617 1.878515 2.016548 15 6 0 -1.186132 -1.325678 3.136071 16 1 0 -2.158639 -1.617339 3.545660 17 1 0 -0.742621 -2.210810 2.670390 18 1 0 -0.559083 -0.996368 3.970407 19 6 0 0.788919 1.222922 -0.539829 20 1 0 1.841397 1.146774 -0.250164 21 1 0 0.738174 1.247141 -1.633481 22 1 0 0.374107 2.157205 -0.153383 23 6 0 0.622980 -1.307701 -0.412128 24 1 0 1.649562 -1.378232 -0.036815 25 1 0 0.046006 -2.157749 -0.038418 26 1 0 0.666259 -1.382087 -1.503119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.558961 0.000000 3 H 2.135697 0.978744 0.000000 4 C 2.604246 1.570253 2.144962 0.000000 5 C 2.453068 2.386693 3.101290 1.533546 0.000000 6 C 1.530925 2.350196 3.187171 2.457612 1.536399 7 H 2.163173 2.784069 3.731140 2.860590 2.180835 8 H 2.166806 3.310154 4.036677 3.414195 2.192059 9 H 3.408150 3.302675 4.070442 2.168335 1.092808 10 H 2.859728 2.920212 3.380200 2.169265 1.093847 11 C 3.541234 2.439362 3.087023 1.519712 2.566959 12 H 4.436127 3.410625 4.008145 2.136184 2.897593 13 H 4.015142 2.661870 3.053711 2.166231 3.502320 14 H 3.416947 2.686685 3.518430 2.175417 2.755799 15 C 3.656601 2.487117 2.458870 1.518177 2.575357 16 H 4.500967 3.442410 3.536826 2.129496 2.854677 17 H 3.599102 2.725517 2.480491 2.176653 2.802800 18 H 4.185330 2.770011 2.497884 2.175790 3.521767 19 C 1.517638 2.448519 2.922641 3.746605 3.775159 20 H 2.171334 2.746316 2.867944 4.255112 4.540665 21 H 2.133221 3.411261 3.898208 4.573965 4.280583 22 H 2.165352 2.637504 3.272841 3.744611 3.915579 23 C 1.521868 2.488283 2.525409 3.436465 3.165253 24 H 2.174893 2.733697 2.401562 3.929046 4.015466 25 H 2.187002 2.771681 2.750413 3.258380 2.859868 26 H 2.134786 3.441359 3.578288 4.346531 3.789587 6 7 8 9 10 6 C 0.000000 7 H 1.094174 0.000000 8 H 1.092703 1.766872 0.000000 9 H 2.189351 2.438799 2.677285 0.000000 10 H 2.180225 3.071622 2.440087 1.765159 0.000000 11 C 3.241477 3.112729 4.279319 2.665358 3.460605 12 H 3.871872 3.737477 4.803183 2.621937 3.690145 13 H 4.067990 3.941645 5.145912 3.731426 4.304699 14 H 2.962253 2.481659 3.978297 2.749347 3.808633 15 C 3.741470 4.325073 4.541128 3.144022 2.611952 16 H 4.267076 4.790188 4.986847 3.072033 2.811511 17 H 3.849160 4.649249 4.465669 3.553210 2.441281 18 H 4.517869 4.990171 5.408018 4.077800 3.670954 19 C 2.573053 2.630404 3.087640 4.578174 4.335769 20 H 3.516380 3.676396 4.034628 5.433799 4.998301 21 H 2.855349 2.875916 2.994573 5.012449 4.757323 22 H 2.794652 2.434123 3.482518 4.535516 4.695435 23 C 2.566051 3.476314 2.703870 4.214459 3.020961 24 H 3.506613 4.316073 3.765591 5.098346 3.884239 25 H 2.762678 3.818230 2.828908 3.886874 2.365441 26 H 2.900131 3.741195 2.645411 4.738087 3.606713 11 12 13 14 15 11 C 0.000000 12 H 1.094716 0.000000 13 H 1.093435 1.774489 0.000000 14 H 1.093296 1.773590 1.779752 0.000000 15 C 2.539845 2.792178 2.779653 3.491433 0.000000 16 H 2.829882 2.640933 3.197274 3.818757 1.094806 17 H 3.491410 3.811556 3.762154 4.329287 1.094084 18 H 2.749133 3.072610 2.539823 3.764584 1.094419 19 C 4.249521 5.256583 4.523053 3.843008 4.889625 20 H 4.790313 5.853158 4.844982 4.523854 5.171609 21 H 5.120015 6.061291 5.508507 4.609148 5.750737 22 H 3.838834 4.844143 4.061489 3.231810 5.038385 23 C 4.700259 5.507482 5.122809 4.791107 3.982829 24 H 5.137422 6.020160 5.345326 5.308081 4.255716 25 H 4.700641 5.344336 5.202102 4.971857 3.505408 26 H 5.548760 6.334454 6.049742 5.491190 4.995660 16 17 18 19 20 16 H 0.000000 17 H 1.767318 0.000000 18 H 1.767652 1.788463 0.000000 19 C 5.783287 4.943849 5.204286 0.000000 20 H 6.168379 5.145888 5.307409 1.094265 0.000000 21 H 6.589406 5.716073 6.174121 1.095096 1.772213 22 H 5.860452 5.319805 5.274610 1.092837 1.784174 23 C 4.847409 3.490328 4.549815 2.539271 2.745036 24 H 5.233899 3.707382 4.591487 2.785630 2.541255 25 H 4.242419 2.821771 4.217299 3.497466 3.766715 26 H 5.790127 4.482177 5.622253 2.780116 3.057121 21 22 23 24 25 21 H 0.000000 22 H 1.775233 0.000000 23 C 2.834112 3.483455 0.000000 24 H 3.205083 3.760277 1.095310 0.000000 25 H 3.823166 4.328937 1.093225 1.782987 0.000000 26 H 2.633440 3.799175 1.094380 1.765488 1.769666 26 26 H 0.000000 Stoichiometry C8H17O(1+) Framework group C1[X(C8H17O)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.302228 -0.015094 -0.025714 2 8 0 0.006152 -0.042914 -0.891608 3 1 0 0.011136 0.634413 -1.598108 4 6 0 -1.301958 0.002507 -0.024151 5 6 0 -0.701831 0.143904 1.379991 6 6 0 0.707493 -0.464087 1.311607 7 1 0 0.663179 -1.556664 1.350694 8 1 0 1.337257 -0.125710 2.137983 9 1 0 -1.328500 -0.372455 2.111352 10 1 0 -0.657389 1.198503 1.666954 11 6 0 -1.973304 -1.334891 -0.289081 12 1 0 -2.911143 -1.370309 0.274484 13 1 0 -2.204748 -1.452231 -1.351279 14 1 0 -1.347529 -2.171693 0.032581 15 6 0 -2.116680 1.192174 -0.499316 16 1 0 -3.010157 1.264765 0.129198 17 1 0 -1.563052 2.130568 -0.399657 18 1 0 -2.447805 1.069239 -1.535171 19 6 0 2.245844 -1.008965 -0.677661 20 1 0 2.565791 -0.667177 -1.666717 21 1 0 3.135813 -1.105119 -0.046833 22 1 0 1.778255 -1.992518 -0.768643 23 6 0 1.832396 1.411433 -0.030644 24 1 0 2.067143 1.746317 -1.046740 25 1 0 1.134895 2.117992 0.426968 26 1 0 2.762512 1.433517 0.545607 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4671977 1.2154068 1.1547685 Standard basis: 6-31G(d) (6D, 7F) There are 169 symmetry adapted cartesian basis functions of A symmetry. There are 169 symmetry adapted basis functions of A symmetry. 169 basis functions, 320 primitive gaussians, 169 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 524.4698819453 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 26. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 169 RedAO= T EigKep= 2.79D-03 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 Initial guess from the checkpoint file: "/scratch/webmo-13362/556341/Gau-16171.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. Inv3: Mode=1 IEnd= 8217075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1648. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1400 236. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1648. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1574 215. Error on total polarization charges = 0.00783 SCF Done: E(RB3LYP) = -390.144952227 A.U. after 1 cycles NFock= 1 Conv=0.16D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 169 NBasis= 169 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 169 NOA= 36 NOB= 36 NVA= 133 NVB= 133 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 27 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=115145006. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.91D-15 1.23D-09 XBig12= 5.37D+01 3.23D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.91D-15 1.23D-09 XBig12= 1.88D+00 3.05D-01. 78 vectors produced by pass 2 Test12= 5.91D-15 1.23D-09 XBig12= 1.34D-02 1.31D-02. 78 vectors produced by pass 3 Test12= 5.91D-15 1.23D-09 XBig12= 1.44D-05 5.10D-04. 78 vectors produced by pass 4 Test12= 5.91D-15 1.23D-09 XBig12= 8.44D-09 8.29D-06. 29 vectors produced by pass 5 Test12= 5.91D-15 1.23D-09 XBig12= 4.55D-12 2.25D-07. 3 vectors produced by pass 6 Test12= 5.91D-15 1.23D-09 XBig12= 3.10D-15 7.54D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 422 with 81 vectors. Isotropic polarizability for W= 0.000000 106.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.27777 -10.30170 -10.30079 -10.21510 -10.21485 Alpha occ. eigenvalues -- -10.20592 -10.20490 -10.19987 -10.19957 -1.13530 Alpha occ. eigenvalues -- -0.85510 -0.84858 -0.76070 -0.72722 -0.71794 Alpha occ. eigenvalues -- -0.66809 -0.64490 -0.61640 -0.54130 -0.51676 Alpha occ. eigenvalues -- -0.49421 -0.47689 -0.46960 -0.45346 -0.44693 Alpha occ. eigenvalues -- -0.43007 -0.42211 -0.41289 -0.40436 -0.39672 Alpha occ. eigenvalues -- -0.39533 -0.38778 -0.36514 -0.36222 -0.35694 Alpha occ. eigenvalues -- -0.35458 Alpha virt. eigenvalues -- 0.00545 0.04648 0.05173 0.07995 0.09591 Alpha virt. eigenvalues -- 0.09897 0.12490 0.12845 0.13566 0.14925 Alpha virt. eigenvalues -- 0.15087 0.15313 0.15972 0.16344 0.17228 Alpha virt. eigenvalues -- 0.17799 0.18494 0.20062 0.20080 0.20532 Alpha virt. eigenvalues -- 0.21403 0.22174 0.24147 0.25565 0.26365 Alpha virt. eigenvalues -- 0.27039 0.46461 0.47311 0.48114 0.48941 Alpha virt. eigenvalues -- 0.50809 0.52241 0.53350 0.55331 0.56232 Alpha virt. eigenvalues -- 0.56650 0.60678 0.61848 0.63409 0.65440 Alpha virt. eigenvalues -- 0.66926 0.67724 0.70633 0.73009 0.73696 Alpha virt. eigenvalues -- 0.76613 0.77908 0.79047 0.81996 0.83031 Alpha virt. eigenvalues -- 0.84671 0.86015 0.86742 0.87942 0.88315 Alpha virt. eigenvalues -- 0.88894 0.89739 0.90539 0.90776 0.91687 Alpha virt. eigenvalues -- 0.93105 0.94573 0.95777 0.96450 0.96914 Alpha virt. eigenvalues -- 0.99043 1.00361 1.01646 1.05676 1.10259 Alpha virt. eigenvalues -- 1.20383 1.25462 1.27450 1.29393 1.35937 Alpha virt. eigenvalues -- 1.39553 1.46337 1.49256 1.50910 1.57945 Alpha virt. eigenvalues -- 1.63513 1.64596 1.71281 1.73699 1.74592 Alpha virt. eigenvalues -- 1.76585 1.78053 1.81411 1.82866 1.85982 Alpha virt. eigenvalues -- 1.87225 1.88943 1.89615 1.95811 2.01677 Alpha virt. eigenvalues -- 2.02921 2.04697 2.06387 2.08486 2.12550 Alpha virt. eigenvalues -- 2.13885 2.15861 2.16171 2.19760 2.21469 Alpha virt. eigenvalues -- 2.22996 2.24298 2.25910 2.26730 2.28499 Alpha virt. eigenvalues -- 2.29906 2.37123 2.43415 2.48524 2.49788 Alpha virt. eigenvalues -- 2.51402 2.58895 2.60174 2.64511 2.69638 Alpha virt. eigenvalues -- 2.70360 2.75826 2.82753 2.89299 3.88537 Alpha virt. eigenvalues -- 4.15516 4.15893 4.27698 4.28788 4.30343 Alpha virt. eigenvalues -- 4.45805 4.65646 4.67105 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.735130 0.116343 -0.009977 -0.033940 -0.038343 0.377612 2 O 0.116343 8.365899 0.233567 0.115843 -0.045409 -0.051729 3 H -0.009977 0.233567 0.276176 -0.011674 0.003154 0.004414 4 C -0.033940 0.115843 -0.011674 4.730034 0.378605 -0.040683 5 C -0.038343 -0.045409 0.003154 0.378605 5.115374 0.333829 6 C 0.377612 -0.051729 0.004414 -0.040683 0.333829 5.115027 7 H -0.034522 -0.000096 -0.000162 -0.001858 -0.034368 0.374316 8 H -0.030644 0.002679 -0.000110 0.004090 -0.022420 0.374689 9 H 0.004220 0.002635 -0.000086 -0.031833 0.374753 -0.023158 10 H -0.002337 0.000792 -0.000177 -0.036758 0.375019 -0.033636 11 C 0.000872 -0.047432 0.002415 0.393833 -0.060795 -0.002699 12 H -0.000047 0.002907 -0.000126 -0.026988 -0.002040 0.000204 13 H -0.000060 -0.000954 0.000283 -0.023211 0.004696 -0.000218 14 H 0.000482 -0.001343 -0.000089 -0.025974 -0.005646 0.001548 15 C 0.002293 -0.031570 0.000757 0.397392 -0.051617 0.003532 16 H -0.000059 0.002729 -0.000085 -0.024405 -0.003486 0.000090 17 H -0.000045 -0.001571 0.001750 -0.025601 -0.006183 0.000005 18 H -0.000089 -0.002405 0.001731 -0.026664 0.004772 -0.000181 19 C 0.399935 -0.043017 0.000870 0.003180 0.003755 -0.053828 20 H -0.024999 -0.001721 0.000870 -0.000106 -0.000187 0.004572 21 H -0.026648 0.002893 -0.000128 -0.000076 0.000117 -0.002760 22 H -0.023383 -0.000677 -0.000104 -0.000054 0.000032 -0.005668 23 C 0.390700 -0.036040 -0.000456 -0.000391 -0.003255 -0.059413 24 H -0.024955 -0.002736 0.003766 -0.000109 -0.000228 0.004799 25 H -0.027453 -0.001532 0.000005 0.000749 0.002009 -0.006359 26 H -0.024602 0.002840 -0.000059 -0.000009 0.000145 -0.002849 7 8 9 10 11 12 1 C -0.034522 -0.030644 0.004220 -0.002337 0.000872 -0.000047 2 O -0.000096 0.002679 0.002635 0.000792 -0.047432 0.002907 3 H -0.000162 -0.000110 -0.000086 -0.000177 0.002415 -0.000126 4 C -0.001858 0.004090 -0.031833 -0.036758 0.393833 -0.026988 5 C -0.034368 -0.022420 0.374753 0.375019 -0.060795 -0.002040 6 C 0.374316 0.374689 -0.023158 -0.033636 -0.002699 0.000204 7 H 0.526863 -0.026219 -0.004930 0.004159 0.001403 0.000039 8 H -0.026219 0.500632 -0.000167 -0.005030 0.000019 -0.000007 9 H -0.004930 -0.000167 0.502595 -0.026735 -0.003266 0.001236 10 H 0.004159 -0.005030 -0.026735 0.529426 0.004774 -0.000062 11 C 0.001403 0.000019 -0.003266 0.004774 5.131587 0.365737 12 H 0.000039 -0.000007 0.001236 -0.000062 0.365737 0.513690 13 H -0.000099 0.000003 0.000128 -0.000151 0.366623 -0.022516 14 H 0.002535 -0.000045 0.000488 0.000026 0.370164 -0.023113 15 C 0.000026 -0.000141 0.001616 -0.005409 -0.066551 -0.001954 16 H -0.000005 -0.000001 0.000411 0.000329 -0.001009 0.001123 17 H -0.000001 -0.000007 0.000009 0.003819 0.004902 -0.000010 18 H 0.000006 0.000003 -0.000130 0.000131 -0.005316 0.000161 19 C -0.005678 0.001561 -0.000112 -0.000008 -0.000326 0.000006 20 H 0.000097 -0.000113 0.000002 0.000005 0.000007 -0.000000 21 H 0.000180 0.000362 -0.000002 -0.000006 0.000003 -0.000000 22 H 0.004302 -0.000026 -0.000009 -0.000001 0.000107 0.000004 23 C 0.004887 -0.004264 0.000058 0.001344 0.000065 0.000004 24 H -0.000143 0.000100 0.000002 -0.000089 -0.000003 -0.000000 25 H 0.000011 0.000324 -0.000036 0.002840 0.000012 0.000000 26 H -0.000017 0.001597 -0.000006 0.000092 0.000004 -0.000000 13 14 15 16 17 18 1 C -0.000060 0.000482 0.002293 -0.000059 -0.000045 -0.000089 2 O -0.000954 -0.001343 -0.031570 0.002729 -0.001571 -0.002405 3 H 0.000283 -0.000089 0.000757 -0.000085 0.001750 0.001731 4 C -0.023211 -0.025974 0.397392 -0.024405 -0.025601 -0.026664 5 C 0.004696 -0.005646 -0.051617 -0.003486 -0.006183 0.004772 6 C -0.000218 0.001548 0.003532 0.000090 0.000005 -0.000181 7 H -0.000099 0.002535 0.000026 -0.000005 -0.000001 0.000006 8 H 0.000003 -0.000045 -0.000141 -0.000001 -0.000007 0.000003 9 H 0.000128 0.000488 0.001616 0.000411 0.000009 -0.000130 10 H -0.000151 0.000026 -0.005409 0.000329 0.003819 0.000131 11 C 0.366623 0.370164 -0.066551 -0.001009 0.004902 -0.005316 12 H -0.022516 -0.023113 -0.001954 0.001123 -0.000010 0.000161 13 H 0.517971 -0.025876 -0.004873 -0.000037 -0.000062 0.003697 14 H -0.025876 0.518473 0.004684 -0.000029 -0.000159 -0.000031 15 C -0.004873 0.004684 5.158534 0.366953 0.365302 0.367401 16 H -0.000037 -0.000029 0.366953 0.493344 -0.020246 -0.022485 17 H -0.000062 -0.000159 0.365302 -0.020246 0.515048 -0.027780 18 H 0.003697 -0.000031 0.367401 -0.022485 -0.027780 0.514488 19 C 0.000012 -0.000169 -0.000093 0.000003 -0.000005 -0.000002 20 H 0.000001 -0.000001 -0.000003 0.000000 0.000000 0.000001 21 H 0.000000 0.000006 0.000002 -0.000000 0.000000 0.000000 22 H 0.000010 0.000378 -0.000000 -0.000000 -0.000001 0.000000 23 C -0.000003 0.000016 -0.000313 0.000007 0.000364 0.000007 24 H -0.000000 -0.000000 0.000001 -0.000000 0.000003 -0.000001 25 H -0.000000 -0.000003 -0.000231 0.000017 0.001141 -0.000008 26 H -0.000000 0.000000 0.000010 -0.000000 0.000010 -0.000000 19 20 21 22 23 24 1 C 0.399935 -0.024999 -0.026648 -0.023383 0.390700 -0.024955 2 O -0.043017 -0.001721 0.002893 -0.000677 -0.036040 -0.002736 3 H 0.000870 0.000870 -0.000128 -0.000104 -0.000456 0.003766 4 C 0.003180 -0.000106 -0.000076 -0.000054 -0.000391 -0.000109 5 C 0.003755 -0.000187 0.000117 0.000032 -0.003255 -0.000228 6 C -0.053828 0.004572 -0.002760 -0.005668 -0.059413 0.004799 7 H -0.005678 0.000097 0.000180 0.004302 0.004887 -0.000143 8 H 0.001561 -0.000113 0.000362 -0.000026 -0.004264 0.000100 9 H -0.000112 0.000002 -0.000002 -0.000009 0.000058 0.000002 10 H -0.000008 0.000005 -0.000006 -0.000001 0.001344 -0.000089 11 C -0.000326 0.000007 0.000003 0.000107 0.000065 -0.000003 12 H 0.000006 -0.000000 -0.000000 0.000004 0.000004 -0.000000 13 H 0.000012 0.000001 0.000000 0.000010 -0.000003 -0.000000 14 H -0.000169 -0.000001 0.000006 0.000378 0.000016 -0.000000 15 C -0.000093 -0.000003 0.000002 -0.000000 -0.000313 0.000001 16 H 0.000003 0.000000 -0.000000 -0.000000 0.000007 -0.000000 17 H -0.000005 0.000000 0.000000 -0.000001 0.000364 0.000003 18 H -0.000002 0.000001 0.000000 0.000000 0.000007 -0.000001 19 C 5.123053 0.368305 0.365990 0.366608 -0.068857 -0.005159 20 H 0.368305 0.521560 -0.024021 -0.025764 -0.004718 0.003587 21 H 0.365990 -0.024021 0.512696 -0.021874 -0.000940 0.000063 22 H 0.366608 -0.025764 -0.021874 0.516392 0.004828 -0.000058 23 C -0.068857 -0.004718 -0.000940 0.004828 5.168187 0.366194 24 H -0.005159 0.003587 0.000063 -0.000058 0.366194 0.515429 25 H 0.004751 -0.000030 -0.000045 -0.000158 0.369034 -0.027441 26 H -0.001517 0.000015 0.001021 -0.000010 0.365544 -0.021817 25 26 1 C -0.027453 -0.024602 2 O -0.001532 0.002840 3 H 0.000005 -0.000059 4 C 0.000749 -0.000009 5 C 0.002009 0.000145 6 C -0.006359 -0.002849 7 H 0.000011 -0.000017 8 H 0.000324 0.001597 9 H -0.000036 -0.000006 10 H 0.002840 0.000092 11 C 0.000012 0.000004 12 H 0.000000 -0.000000 13 H -0.000000 -0.000000 14 H -0.000003 0.000000 15 C -0.000231 0.000010 16 H 0.000017 -0.000000 17 H 0.001141 0.000010 18 H -0.000008 -0.000000 19 C 0.004751 -0.001517 20 H -0.000030 0.000015 21 H -0.000045 0.001021 22 H -0.000158 -0.000010 23 C 0.369034 0.365544 24 H -0.027441 -0.021817 25 H 0.515114 -0.021498 26 H -0.021498 0.498162 Mulliken charges: 1 1 C 0.274517 2 O -0.580894 3 H 0.493476 4 C 0.286607 5 C -0.322283 6 C -0.311453 7 H 0.189273 8 H 0.203137 9 H 0.202319 10 H 0.187641 11 C -0.455128 12 H 0.191755 13 H 0.184637 14 H 0.183679 15 C -0.505748 16 H 0.206843 17 H 0.189316 18 H 0.192694 19 C -0.459258 20 H 0.182642 21 H 0.193165 22 H 0.185125 23 C -0.492589 24 H 0.188795 25 H 0.188786 26 H 0.202945 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.274517 2 O -0.087418 4 C 0.286607 5 C 0.067677 6 C 0.080957 11 C 0.104942 15 C 0.083105 19 C 0.101675 23 C 0.087938 APT charges: 1 1 C 0.784905 2 O -0.997853 3 H 0.366417 4 C 0.798035 5 C -0.004769 6 C 0.013540 7 H -0.012423 8 H 0.029118 9 H 0.027430 10 H -0.013471 11 C -0.035359 12 H 0.024598 13 H 0.009020 14 H 0.010853 15 C -0.059050 16 H 0.043009 17 H 0.005211 18 H 0.008846 19 C -0.026499 20 H 0.005853 21 H 0.025796 22 H 0.007187 23 C -0.068822 24 H 0.008825 25 H 0.012067 26 H 0.037539 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.784905 2 O -0.631436 4 C 0.798035 5 C 0.009189 6 C 0.030235 11 C 0.009110 15 C -0.001984 19 C 0.012336 23 C -0.010390 Electronic spatial extent (au): = 1280.3640 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0240 Y= 1.3573 Z= -1.0164 Tot= 1.6959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.1862 YY= -50.1333 ZZ= -47.7444 XY= 0.1012 XZ= 0.0829 YZ= -2.4198 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1685 YY= -3.7787 ZZ= -1.3898 XY= 0.1012 XZ= 0.0829 YZ= -2.4198 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5318 YYY= 1.3135 ZZZ= -9.1934 XYY= -0.1469 XXY= 1.1907 XXZ= -0.9528 XZZ= 0.1959 YZZ= 4.1695 YYZ= -2.1197 XYZ= 0.5874 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -884.4829 YYYY= -382.2690 ZZZZ= -281.3337 XXXY= -1.0556 XXXZ= 0.6684 YYYX= -0.6846 YYYZ= -1.4413 ZZZX= 1.2964 ZZZY= -9.1750 XXYY= -215.1988 XXZZ= -197.4320 YYZZ= -113.7144 XXYZ= -0.3854 YYXZ= -0.6334 ZZXY= 2.6669 N-N= 5.244698819453D+02 E-N=-1.939567120883D+03 KE= 3.862611742798D+02 Exact polarizability: 116.774 -0.019 102.191 -0.076 -1.360 100.844 Approx polarizability: 119.198 0.127 109.556 -0.112 -1.431 112.190 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 --- -4.4888 0.0004 0.0004 0.0009 22.1062 35.3563 Low frequencies --- 82.1294 169.9855 226.0475 Diagonal vibrational polarizability: 29.0389757 14.6438762 26.5765222 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 -- 81.8381 169.9476 226.0403 Red. masses -- 2.8791 2.3142 1.2210 Frc consts -- 0.0114 0.0394 0.0368 IR Inten -- 3.6003 0.0135 0.0753 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.01 -0.00 -0.03 -0.01 -0.00 0.00 0.01 2 8 -0.00 0.18 -0.01 -0.00 -0.01 -0.02 -0.01 0.01 0.03 3 1 0.02 0.36 0.16 0.01 -0.01 -0.02 -0.02 0.02 0.05 4 6 -0.00 0.01 -0.00 0.01 0.03 0.00 0.00 -0.01 0.02 5 6 -0.01 0.08 -0.01 0.05 0.10 -0.03 -0.01 -0.02 0.03 6 6 -0.03 0.04 0.01 -0.05 -0.11 -0.06 0.02 0.01 0.02 7 1 -0.05 0.04 0.05 -0.21 -0.11 -0.19 0.04 0.01 0.05 8 1 -0.03 0.05 0.01 0.00 -0.30 -0.02 0.01 0.05 0.01 9 1 -0.03 0.13 0.02 -0.00 0.25 0.04 0.01 -0.06 0.02 10 1 0.01 0.09 -0.08 0.21 0.12 -0.12 -0.04 -0.03 0.05 11 6 0.16 -0.07 -0.01 0.00 0.00 0.17 -0.01 -0.00 0.03 12 1 0.15 -0.18 -0.02 -0.00 0.10 0.16 0.07 -0.05 0.17 13 1 0.19 -0.09 -0.01 0.02 -0.15 0.18 -0.17 0.06 0.05 14 1 0.24 -0.00 -0.00 -0.02 0.04 0.30 0.05 -0.01 -0.12 15 6 -0.15 -0.09 -0.00 -0.01 -0.03 -0.12 0.06 -0.01 -0.08 16 1 -0.17 -0.21 -0.01 -0.01 0.04 -0.12 -0.23 -0.23 -0.47 17 1 -0.27 -0.02 0.01 -0.02 -0.01 -0.24 -0.08 0.03 0.32 18 1 -0.13 -0.13 -0.01 -0.02 -0.16 -0.10 0.52 0.13 -0.24 19 6 -0.12 -0.10 -0.03 0.03 0.07 -0.10 -0.04 0.01 -0.05 20 1 -0.08 -0.10 -0.01 0.01 0.17 -0.07 -0.13 0.01 -0.08 21 1 -0.13 -0.23 -0.03 0.04 0.05 -0.12 0.02 0.02 -0.13 22 1 -0.24 -0.04 -0.06 0.07 0.06 -0.18 -0.04 0.00 -0.01 23 6 0.16 -0.06 0.04 -0.03 -0.02 0.16 0.00 0.00 0.01 24 1 0.16 -0.05 0.04 0.09 0.07 0.22 -0.11 0.05 -0.00 25 1 0.25 -0.00 0.08 -0.08 -0.05 0.13 0.05 -0.01 0.12 26 1 0.18 -0.18 0.00 -0.10 -0.06 0.28 0.07 -0.03 -0.10 4 5 6 A A A Frequencies -- 239.6413 241.6670 268.9694 Red. masses -- 1.0544 1.2522 1.2247 Frc consts -- 0.0357 0.0431 0.0522 IR Inten -- 0.3048 1.3823 0.8653 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.01 -0.00 0.02 0.01 -0.01 -0.01 -0.02 2 8 -0.00 0.00 -0.01 -0.00 -0.00 0.05 0.00 0.02 -0.01 3 1 -0.01 0.02 0.00 -0.02 -0.06 -0.00 0.01 0.08 0.04 4 6 -0.00 -0.00 0.00 0.00 -0.02 0.01 0.01 0.03 0.02 5 6 0.01 -0.00 -0.00 -0.02 -0.03 0.02 0.02 0.00 0.02 6 6 -0.00 -0.01 -0.02 0.02 0.03 0.03 -0.01 -0.04 -0.02 7 1 -0.01 -0.01 -0.04 0.07 0.03 0.07 -0.04 -0.04 -0.08 8 1 0.01 -0.03 -0.02 -0.00 0.09 0.02 0.03 -0.11 -0.02 9 1 0.01 0.00 0.00 -0.00 -0.09 -0.00 0.01 0.00 0.02 10 1 0.02 -0.00 -0.00 -0.08 -0.04 0.06 0.06 -0.00 0.04 11 6 -0.01 0.00 0.02 -0.01 -0.02 -0.01 0.05 0.01 0.00 12 1 -0.01 0.02 0.04 -0.25 0.18 -0.40 -0.12 0.10 -0.27 13 1 -0.03 -0.01 0.03 0.43 -0.20 -0.08 0.37 -0.12 -0.05 14 1 -0.02 -0.00 0.03 -0.21 -0.01 0.42 -0.06 0.04 0.30 15 6 -0.00 -0.00 -0.00 0.05 -0.01 -0.04 -0.00 0.02 0.03 16 1 -0.03 -0.03 -0.03 0.08 0.12 -0.01 -0.15 -0.17 -0.16 17 1 -0.02 0.00 0.04 0.12 -0.04 -0.15 -0.12 0.06 0.29 18 1 0.04 0.01 -0.02 -0.00 -0.07 -0.02 0.24 0.14 -0.06 19 6 0.03 0.00 0.03 -0.06 0.02 -0.07 0.00 -0.03 0.03 20 1 0.45 0.21 0.24 -0.12 0.05 -0.08 0.10 -0.03 0.06 21 1 -0.22 -0.36 0.33 -0.02 -0.04 -0.14 -0.05 -0.07 0.11 22 1 -0.14 0.12 -0.40 -0.10 0.04 -0.08 -0.02 -0.01 -0.02 23 6 -0.01 0.01 -0.02 0.02 0.01 0.02 -0.07 0.00 -0.05 24 1 -0.24 0.08 -0.05 -0.14 0.08 0.00 0.17 -0.12 -0.04 25 1 0.10 -0.02 0.20 0.12 -0.01 0.18 -0.23 0.02 -0.33 26 1 0.13 -0.04 -0.25 0.12 -0.05 -0.14 -0.22 0.14 0.19 7 8 9 A A A Frequencies -- 286.7869 296.6481 345.3807 Red. masses -- 1.2429 2.3085 2.1315 Frc consts -- 0.0602 0.1197 0.1498 IR Inten -- 1.2863 0.6764 4.9905 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.00 -0.05 -0.04 0.01 -0.02 0.04 -0.01 2 8 0.00 -0.01 0.02 -0.00 -0.01 0.00 -0.01 0.13 -0.01 3 1 -0.02 -0.08 -0.05 0.03 0.04 0.05 -0.02 0.29 0.14 4 6 0.01 -0.02 -0.00 0.06 0.03 -0.00 -0.01 0.01 0.01 5 6 -0.01 -0.04 0.01 0.01 0.04 0.02 -0.05 -0.15 0.05 6 6 0.04 0.06 0.02 -0.02 -0.02 0.04 -0.03 -0.08 -0.06 7 1 0.11 0.06 0.09 -0.05 -0.02 0.06 0.00 -0.08 -0.20 8 1 0.01 0.15 0.00 0.01 -0.02 0.01 -0.03 -0.18 -0.01 9 1 0.02 -0.11 -0.02 -0.04 0.07 0.00 -0.03 -0.35 -0.07 10 1 -0.09 -0.05 0.05 0.04 0.04 0.02 -0.12 -0.20 0.26 11 6 -0.02 -0.01 0.01 0.19 -0.03 -0.02 0.01 -0.01 0.11 12 1 0.04 -0.03 0.11 0.26 -0.25 0.08 0.07 0.02 0.21 13 1 -0.14 0.03 0.03 0.10 0.02 -0.01 -0.09 -0.10 0.14 14 1 0.01 -0.03 -0.09 0.38 0.06 -0.17 0.05 0.03 0.13 15 6 0.04 -0.01 -0.03 0.11 0.07 -0.01 0.05 0.02 -0.09 16 1 0.08 0.09 0.01 0.21 0.25 0.10 0.10 0.24 -0.05 17 1 0.10 -0.03 -0.13 0.24 0.01 -0.17 0.16 -0.02 -0.31 18 1 -0.01 -0.07 -0.01 -0.03 0.01 0.04 -0.02 -0.15 -0.05 19 6 -0.07 -0.01 -0.05 -0.10 -0.05 -0.03 -0.00 0.00 0.08 20 1 0.11 0.12 0.04 -0.12 -0.04 -0.03 -0.01 -0.11 0.04 21 1 -0.16 -0.29 0.03 -0.09 -0.13 -0.06 -0.00 0.12 0.10 22 1 -0.24 0.10 -0.29 -0.16 -0.02 -0.05 0.05 -0.03 0.20 23 6 0.02 0.02 0.03 -0.19 0.01 -0.00 0.04 0.02 -0.08 24 1 0.41 -0.08 0.09 -0.38 0.07 -0.03 0.03 -0.07 -0.11 25 1 -0.15 0.07 -0.31 -0.22 -0.10 0.11 0.05 0.08 -0.13 26 1 -0.21 0.07 0.40 -0.11 0.12 -0.13 0.04 0.05 -0.10 10 11 12 A A A Frequencies -- 365.1313 370.5201 410.0579 Red. masses -- 2.2601 2.2330 2.0427 Frc consts -- 0.1775 0.1806 0.2024 IR Inten -- 1.4988 4.7275 9.6120 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 0.06 -0.04 -0.01 0.04 0.00 0.12 0.00 2 8 0.03 0.04 0.09 -0.03 -0.04 0.11 -0.00 -0.01 0.05 3 1 0.06 0.12 0.16 -0.02 -0.20 -0.05 -0.09 -0.24 -0.16 4 6 0.04 0.03 0.06 -0.06 0.01 0.05 0.01 -0.07 0.02 5 6 0.08 0.01 0.07 -0.07 0.04 0.05 0.06 0.04 -0.01 6 6 0.06 -0.07 0.06 -0.10 -0.05 0.03 -0.02 -0.07 -0.08 7 1 0.01 -0.07 0.00 -0.19 -0.05 -0.08 -0.17 -0.07 -0.38 8 1 0.09 -0.13 0.06 -0.09 -0.19 0.08 0.02 -0.38 0.01 9 1 0.06 0.05 0.09 -0.09 0.12 0.09 0.06 0.22 0.11 10 1 0.14 0.01 0.06 0.01 0.06 -0.01 0.20 0.09 -0.19 11 6 -0.06 0.12 -0.09 0.07 -0.04 -0.05 -0.03 -0.05 -0.05 12 1 -0.07 0.14 -0.12 0.06 -0.23 -0.07 -0.04 -0.06 -0.06 13 1 -0.07 0.33 -0.12 0.11 0.04 -0.07 -0.03 0.05 -0.06 14 1 -0.16 -0.01 -0.24 0.19 0.02 -0.13 -0.07 -0.10 -0.12 15 6 -0.08 -0.11 -0.10 0.02 0.04 -0.01 0.07 -0.05 0.02 16 1 -0.06 -0.07 -0.07 0.00 0.13 -0.04 0.05 0.00 -0.01 17 1 -0.20 -0.01 -0.36 0.09 -0.01 -0.03 0.12 -0.08 0.04 18 1 -0.13 -0.40 -0.05 0.04 0.02 -0.01 0.09 -0.02 0.01 19 6 0.01 -0.02 -0.02 0.05 0.13 -0.06 -0.12 -0.02 0.07 20 1 -0.01 0.03 -0.01 0.05 0.35 0.02 -0.11 -0.20 0.01 21 1 0.03 -0.09 -0.06 0.04 0.12 -0.05 -0.12 -0.08 0.06 22 1 -0.03 -0.00 -0.07 0.16 0.10 -0.26 -0.28 0.04 0.22 23 6 -0.07 0.01 -0.06 0.10 -0.07 -0.12 0.05 0.13 -0.01 24 1 -0.16 -0.08 -0.11 0.18 -0.30 -0.18 0.04 0.11 -0.01 25 1 -0.15 -0.03 -0.13 0.18 0.12 -0.29 0.09 0.17 0.00 26 1 -0.05 0.20 -0.10 0.08 -0.09 -0.10 0.06 0.09 -0.03 13 14 15 A A A Frequencies -- 432.5489 451.9806 530.1276 Red. masses -- 1.8652 2.1867 3.4746 Frc consts -- 0.2056 0.2632 0.5753 IR Inten -- 39.8664 21.6242 14.2181 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.08 -0.09 -0.02 -0.12 0.16 -0.04 0.01 2 8 0.02 0.07 -0.05 -0.09 0.04 -0.04 -0.03 0.15 0.18 3 1 0.04 0.52 0.38 -0.15 0.26 0.17 -0.04 -0.18 -0.13 4 6 0.04 -0.10 -0.05 -0.08 -0.05 0.13 -0.16 -0.02 -0.01 5 6 -0.00 0.04 -0.06 0.06 0.05 0.08 -0.01 0.01 -0.08 6 6 -0.04 -0.01 0.07 0.05 0.06 -0.04 0.05 -0.01 -0.02 7 1 -0.06 -0.01 0.09 0.06 0.06 0.07 0.07 -0.00 0.03 8 1 -0.08 0.00 0.10 0.16 0.14 -0.16 -0.06 0.05 0.03 9 1 -0.07 0.24 0.03 0.15 0.12 0.21 0.06 0.13 0.07 10 1 0.07 0.10 -0.26 0.09 0.08 -0.04 0.05 0.04 -0.20 11 6 -0.09 -0.07 0.01 -0.03 -0.05 -0.07 -0.06 -0.15 -0.00 12 1 -0.08 0.11 0.04 -0.09 -0.18 -0.18 -0.06 -0.26 0.01 13 1 -0.15 -0.08 0.02 0.09 0.14 -0.11 -0.05 -0.24 0.00 14 1 -0.21 -0.14 0.04 -0.03 -0.09 -0.16 0.06 -0.04 0.04 15 6 0.10 -0.04 0.05 0.08 -0.02 -0.03 -0.05 0.12 -0.03 16 1 0.14 0.00 0.10 0.03 0.23 -0.13 -0.07 0.31 -0.08 17 1 0.18 -0.09 0.12 0.21 -0.09 -0.13 0.15 0.00 0.01 18 1 0.05 0.08 0.06 0.16 -0.14 -0.04 -0.00 0.22 -0.06 19 6 -0.00 0.04 -0.02 0.05 0.01 0.04 0.14 -0.14 -0.06 20 1 -0.07 0.16 -0.00 0.16 -0.04 0.06 0.15 -0.17 -0.07 21 1 0.04 0.00 -0.08 -0.04 0.18 0.19 0.15 -0.18 -0.07 22 1 0.01 0.04 -0.10 0.19 -0.06 0.07 0.09 -0.12 -0.03 23 6 -0.03 -0.02 -0.04 -0.01 -0.06 0.05 -0.03 0.04 0.01 24 1 -0.04 -0.15 -0.09 0.10 0.06 0.12 -0.14 0.11 0.00 25 1 -0.05 0.03 -0.14 0.02 -0.06 0.10 -0.24 -0.15 -0.01 26 1 -0.02 0.11 -0.06 -0.06 -0.23 0.13 -0.04 0.31 0.01 16 17 18 A A A Frequencies -- 550.6035 576.2767 623.8227 Red. masses -- 3.7259 3.0012 3.7988 Frc consts -- 0.6655 0.5872 0.8710 IR Inten -- 109.7727 96.6927 142.2215 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.09 -0.11 -0.03 -0.12 -0.18 0.01 -0.04 2 8 0.26 -0.06 -0.06 0.07 0.16 0.16 0.29 0.02 0.03 3 1 0.27 0.23 0.22 0.02 -0.45 -0.42 0.44 -0.06 -0.04 4 6 -0.11 -0.02 0.16 0.13 -0.03 -0.04 -0.14 0.00 0.02 5 6 -0.15 0.08 0.11 -0.06 0.03 -0.03 0.09 -0.06 -0.06 6 6 -0.13 0.09 -0.07 -0.07 0.05 -0.05 0.09 -0.07 0.03 7 1 -0.33 0.09 -0.21 -0.10 0.05 0.01 0.29 -0.07 0.19 8 1 -0.08 -0.17 -0.00 -0.00 0.08 -0.12 0.07 0.20 -0.07 9 1 -0.03 -0.12 0.08 -0.09 -0.02 -0.09 0.06 0.16 0.07 10 1 -0.32 0.06 0.20 -0.14 0.03 -0.03 0.29 -0.03 -0.22 11 6 -0.03 -0.01 0.01 -0.00 0.04 0.01 -0.04 -0.06 0.01 12 1 -0.05 -0.07 -0.02 0.03 0.27 0.08 -0.02 -0.08 0.05 13 1 -0.01 0.13 -0.01 -0.12 0.04 0.04 -0.08 -0.15 0.03 14 1 -0.05 -0.05 -0.07 -0.15 -0.07 0.02 0.01 0.01 0.07 15 6 0.02 -0.04 0.04 0.09 -0.13 0.06 -0.08 0.09 -0.03 16 1 0.01 0.02 0.03 0.13 -0.24 0.12 -0.09 0.12 -0.04 17 1 0.04 -0.06 0.04 0.04 -0.10 0.08 -0.04 0.06 0.00 18 1 0.03 -0.07 0.05 0.03 -0.08 0.07 -0.08 0.13 -0.03 19 6 0.07 -0.09 -0.09 0.02 -0.01 -0.02 -0.12 0.10 0.05 20 1 -0.01 -0.11 -0.12 0.12 -0.02 0.01 -0.12 0.09 0.05 21 1 0.12 -0.20 -0.18 -0.04 0.16 0.10 -0.14 0.15 0.07 22 1 -0.05 -0.04 -0.10 0.17 -0.07 -0.02 -0.08 0.08 0.04 23 6 0.00 0.07 -0.00 -0.06 -0.09 -0.01 -0.04 -0.07 -0.01 24 1 -0.05 0.19 0.02 -0.05 -0.00 0.02 -0.03 -0.14 -0.04 25 1 -0.08 -0.04 0.06 -0.07 -0.13 0.02 0.06 0.05 -0.05 26 1 -0.00 0.14 0.00 -0.08 -0.15 0.01 -0.02 -0.15 -0.06 19 20 21 A A A Frequencies -- 754.8891 772.3310 809.5426 Red. masses -- 1.9695 2.1088 2.9626 Frc consts -- 0.6612 0.7411 1.1439 IR Inten -- 11.0080 30.6041 6.9461 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.00 0.03 -0.05 0.01 -0.07 -0.11 0.00 -0.11 2 8 0.01 -0.04 0.09 -0.02 -0.10 0.17 0.00 -0.01 0.01 3 1 0.04 0.19 0.31 -0.00 0.41 0.66 0.01 0.05 0.07 4 6 0.05 -0.00 -0.08 0.00 -0.00 -0.00 0.11 0.00 -0.11 5 6 0.05 0.07 0.02 -0.04 -0.05 -0.13 -0.01 0.04 0.19 6 6 0.06 0.10 -0.10 -0.01 -0.01 -0.07 0.01 -0.08 0.16 7 1 -0.23 0.11 -0.36 0.14 -0.01 0.01 -0.06 -0.08 0.13 8 1 0.21 -0.29 -0.05 -0.13 0.15 -0.05 0.22 -0.15 0.03 9 1 0.23 -0.29 -0.07 -0.08 0.11 -0.04 -0.22 0.14 0.09 10 1 -0.27 0.02 0.24 0.08 -0.02 -0.24 0.06 0.05 0.14 11 6 -0.03 -0.08 -0.03 0.04 0.08 0.01 -0.03 -0.11 -0.05 12 1 -0.01 -0.02 0.02 0.06 0.06 0.03 0.02 0.08 0.06 13 1 -0.08 -0.15 -0.01 0.05 0.05 0.02 -0.16 -0.24 -0.01 14 1 -0.06 -0.09 -0.00 0.09 0.12 0.03 -0.12 -0.15 0.03 15 6 -0.03 0.06 -0.04 0.01 -0.01 -0.00 -0.04 0.08 -0.06 16 1 0.03 -0.06 0.07 0.05 -0.08 0.06 0.06 -0.14 0.10 17 1 -0.09 0.09 0.03 -0.05 0.03 0.02 -0.16 0.15 0.02 18 1 -0.14 0.17 -0.02 -0.05 -0.00 0.02 -0.21 0.23 -0.03 19 6 -0.04 0.05 0.03 0.02 -0.03 -0.02 0.04 -0.07 -0.07 20 1 -0.07 0.08 0.04 0.10 -0.10 -0.02 0.21 -0.17 -0.05 21 1 -0.02 0.03 0.01 -0.05 0.03 0.08 -0.07 0.08 0.11 22 1 -0.05 0.05 0.01 0.05 -0.05 0.02 0.16 -0.13 -0.01 23 6 -0.04 -0.10 0.00 0.02 0.07 -0.01 0.03 0.14 -0.03 24 1 -0.02 -0.10 0.01 0.12 0.15 0.04 0.16 0.27 0.05 25 1 -0.04 -0.12 0.02 0.07 0.10 0.04 0.13 0.18 0.06 26 1 -0.05 -0.11 0.02 -0.03 -0.09 0.06 -0.01 -0.10 0.05 22 23 24 A A A Frequencies -- 937.3892 940.2049 955.0043 Red. masses -- 1.7647 1.7673 1.4627 Frc consts -- 0.9136 0.9205 0.7860 IR Inten -- 2.8749 7.5807 0.1774 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.07 -0.00 -0.01 0.05 -0.03 0.02 -0.07 -0.02 2 8 0.00 -0.00 -0.01 -0.00 0.01 -0.01 0.00 -0.02 0.00 3 1 -0.09 0.00 -0.00 0.06 0.00 -0.01 0.00 -0.01 0.01 4 6 -0.01 -0.07 -0.03 -0.06 -0.03 0.01 0.00 -0.07 0.00 5 6 -0.08 -0.06 0.12 0.01 0.01 -0.10 -0.00 0.00 0.00 6 6 0.01 0.03 -0.04 0.09 0.02 0.17 0.01 -0.00 -0.00 7 1 0.17 0.01 -0.15 -0.21 0.01 -0.22 -0.09 0.00 0.04 8 1 0.04 0.00 -0.04 0.05 -0.43 0.38 0.06 -0.03 -0.03 9 1 -0.08 0.32 0.39 -0.04 -0.10 -0.22 0.05 -0.03 0.03 10 1 0.14 0.04 -0.27 -0.24 0.01 -0.05 -0.10 0.02 -0.03 11 6 0.08 0.06 -0.03 0.03 0.05 0.01 0.08 0.02 0.00 12 1 0.15 0.36 0.11 0.02 0.06 0.00 0.08 0.34 0.03 13 1 -0.13 -0.04 0.03 0.02 0.08 0.01 -0.07 0.15 0.03 14 1 -0.09 -0.02 0.09 0.02 0.05 0.01 -0.17 -0.17 -0.01 15 6 -0.05 0.01 -0.03 -0.03 -0.03 0.03 -0.08 0.01 -0.01 16 1 -0.01 0.13 0.01 -0.08 0.22 -0.08 -0.09 0.29 -0.07 17 1 0.10 -0.09 0.07 0.18 -0.16 0.03 0.20 -0.16 0.06 18 1 -0.06 0.21 -0.05 0.11 0.00 -0.02 0.03 0.18 -0.07 19 6 0.05 0.03 0.01 0.02 0.00 -0.04 -0.09 0.00 0.01 20 1 -0.05 -0.11 -0.06 0.13 -0.17 -0.06 0.03 0.18 0.11 21 1 0.10 -0.21 -0.10 -0.05 -0.01 0.07 -0.15 0.29 0.14 22 1 -0.23 0.15 0.10 -0.03 0.02 0.08 0.22 -0.13 -0.08 23 6 -0.05 -0.08 -0.01 -0.05 -0.03 -0.05 0.09 0.03 -0.00 24 1 0.03 -0.05 0.02 0.13 0.13 0.05 -0.10 0.17 0.00 25 1 0.01 -0.06 0.04 0.06 -0.01 0.10 -0.19 -0.23 -0.02 26 1 -0.06 -0.22 0.01 -0.10 -0.33 0.06 0.05 0.38 0.04 25 26 27 A A A Frequencies -- 957.2382 967.4445 999.3948 Red. masses -- 1.7725 1.8391 1.5937 Frc consts -- 0.9569 1.0142 0.9378 IR Inten -- 1.7256 6.4072 0.2153 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.02 -0.04 0.11 0.04 -0.07 0.02 0.00 -0.00 2 8 0.00 -0.00 -0.01 0.02 -0.01 0.00 -0.00 -0.00 0.01 3 1 0.00 0.02 0.02 -0.13 0.02 0.03 -0.01 0.02 0.03 4 6 -0.09 0.04 -0.05 0.11 0.02 0.07 -0.00 0.00 0.01 5 6 -0.08 0.02 0.05 -0.04 -0.02 -0.03 -0.10 0.11 -0.02 6 6 0.09 -0.03 0.03 -0.04 -0.02 0.03 0.09 -0.11 -0.03 7 1 0.08 -0.04 -0.06 0.08 -0.02 0.01 0.16 -0.10 0.18 8 1 0.15 -0.12 0.02 -0.24 0.07 0.14 0.22 0.11 -0.22 9 1 -0.13 0.14 0.10 -0.22 0.11 -0.09 -0.26 -0.05 -0.26 10 1 -0.04 0.05 -0.05 0.10 -0.02 -0.03 -0.16 0.05 0.20 11 6 -0.06 0.06 -0.03 -0.02 -0.08 0.04 0.01 -0.02 0.05 12 1 0.00 -0.24 0.05 -0.10 -0.10 -0.10 -0.08 -0.02 -0.11 13 1 0.04 -0.25 -0.01 0.06 0.17 -0.01 0.09 0.30 0.00 14 1 0.29 0.38 0.13 -0.13 -0.24 -0.14 -0.10 -0.18 -0.14 15 6 0.08 -0.07 -0.01 -0.01 0.09 0.02 -0.02 -0.03 -0.03 16 1 0.17 -0.29 0.15 -0.09 -0.01 -0.08 0.06 0.05 0.07 17 1 -0.03 -0.02 0.10 -0.21 0.23 -0.17 0.14 -0.14 0.14 18 1 -0.11 0.01 0.04 0.05 -0.19 0.03 -0.07 0.23 -0.04 19 6 -0.07 0.05 0.00 -0.04 0.08 -0.01 0.02 0.05 -0.01 20 1 0.06 0.01 0.04 0.10 -0.13 -0.03 0.08 -0.21 -0.08 21 1 -0.15 0.17 0.14 -0.14 0.07 0.13 -0.05 -0.08 0.05 22 1 0.02 0.00 0.07 -0.15 0.12 0.18 -0.19 0.13 0.18 23 6 0.05 -0.04 -0.02 0.02 -0.08 -0.06 -0.01 -0.00 0.04 24 1 -0.06 0.17 0.02 0.01 0.24 0.05 -0.04 -0.25 -0.05 25 1 -0.20 -0.32 0.03 -0.18 -0.37 0.10 0.06 0.15 -0.08 26 1 -0.01 0.20 0.07 -0.08 -0.03 0.10 0.06 0.04 -0.08 28 29 30 A A A Frequencies -- 1030.4994 1038.4541 1062.3261 Red. masses -- 1.4466 1.3025 1.5244 Frc consts -- 0.9051 0.8276 1.0136 IR Inten -- 4.0293 2.7407 3.8020 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.02 -0.02 -0.01 0.01 0.03 -0.03 -0.02 2 8 0.00 0.01 0.01 -0.00 0.02 -0.01 -0.01 -0.01 0.02 3 1 -0.03 0.00 0.00 0.01 -0.02 -0.04 0.12 0.02 0.06 4 6 -0.04 -0.01 -0.02 0.01 0.00 0.01 -0.02 0.04 -0.02 5 6 0.10 -0.01 0.02 -0.04 -0.01 -0.01 0.04 0.08 0.01 6 6 -0.09 -0.00 0.02 0.05 -0.00 -0.01 -0.04 -0.08 -0.02 7 1 -0.07 0.00 0.13 0.14 -0.01 -0.15 0.03 -0.07 0.27 8 1 -0.33 0.11 0.16 0.12 -0.06 -0.03 -0.07 0.18 -0.10 9 1 0.29 -0.14 0.09 -0.19 0.08 -0.08 0.04 -0.12 -0.13 10 1 0.17 -0.06 0.18 0.04 -0.01 -0.03 0.02 0.00 0.30 11 6 -0.00 0.02 0.05 -0.01 -0.01 0.06 0.00 -0.01 -0.08 12 1 -0.07 -0.10 -0.08 -0.10 -0.13 -0.11 0.11 0.16 0.12 13 1 0.12 0.22 -0.00 0.14 0.26 -0.00 -0.18 -0.29 -0.00 14 1 0.02 -0.01 -0.09 -0.02 -0.09 -0.13 -0.01 0.06 0.13 15 6 -0.00 -0.04 -0.10 0.00 -0.00 -0.04 -0.02 -0.05 0.05 16 1 0.20 -0.13 0.21 0.07 -0.06 0.07 -0.08 0.18 -0.08 17 1 0.10 -0.14 0.26 0.00 -0.01 0.07 0.16 -0.15 -0.01 18 1 -0.27 0.43 -0.07 -0.10 0.14 -0.02 0.16 -0.09 -0.00 19 6 0.00 0.03 -0.02 0.00 -0.05 0.09 0.01 0.05 0.06 20 1 0.06 -0.10 -0.04 -0.31 0.37 0.13 -0.16 0.05 0.00 21 1 -0.05 -0.01 0.05 0.23 -0.08 -0.24 0.11 -0.16 -0.12 22 1 -0.07 0.05 0.08 0.10 -0.07 -0.27 -0.19 0.15 0.03 23 6 -0.00 -0.01 -0.03 -0.00 0.02 -0.07 0.00 0.02 -0.08 24 1 0.03 0.10 0.02 0.13 0.32 0.06 0.15 0.34 0.06 25 1 -0.02 -0.08 0.04 -0.00 -0.10 0.13 -0.00 -0.12 0.13 26 1 -0.04 -0.06 0.04 -0.10 -0.17 0.10 -0.10 -0.18 0.10 31 32 33 A A A Frequencies -- 1120.8634 1142.7392 1154.0009 Red. masses -- 1.4710 1.6729 1.5778 Frc consts -- 1.0889 1.2871 1.2380 IR Inten -- 75.0737 32.5673 69.2315 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 0.07 0.02 0.01 0.03 -0.10 0.08 -0.05 2 8 0.01 -0.01 -0.00 -0.03 0.01 -0.02 -0.02 -0.02 0.01 3 1 0.24 0.01 0.01 0.03 -0.04 -0.06 -0.09 0.04 0.06 4 6 0.03 0.07 -0.04 -0.11 0.04 0.08 -0.03 0.07 0.02 5 6 -0.02 0.02 0.04 -0.05 0.05 -0.04 0.05 -0.00 -0.02 6 6 0.00 0.03 -0.05 0.07 -0.04 -0.01 -0.01 0.04 0.04 7 1 0.32 0.01 -0.24 0.14 -0.04 -0.04 0.18 0.03 -0.27 8 1 -0.24 0.08 0.11 -0.27 0.02 0.22 -0.08 -0.04 0.13 9 1 -0.17 0.08 -0.03 0.19 -0.08 0.07 -0.34 0.07 -0.30 10 1 0.30 -0.04 0.22 -0.05 0.02 0.08 0.30 -0.08 0.24 11 6 -0.03 -0.02 0.00 0.09 -0.05 -0.05 0.02 -0.03 -0.04 12 1 -0.04 -0.07 -0.03 0.13 0.41 0.07 0.05 0.12 0.04 13 1 0.00 -0.03 -0.01 -0.24 0.00 0.02 -0.13 -0.09 0.00 14 1 0.01 -0.01 -0.03 -0.26 -0.26 0.08 -0.08 -0.07 0.05 15 6 -0.03 -0.06 0.03 0.09 0.02 -0.04 0.01 -0.04 -0.01 16 1 -0.05 0.20 -0.04 0.16 -0.35 0.12 0.05 0.01 0.04 17 1 0.19 -0.19 0.03 -0.21 0.19 0.04 0.07 -0.08 0.09 18 1 0.13 0.03 -0.03 -0.16 -0.07 0.06 -0.02 0.05 -0.01 19 6 -0.06 -0.05 -0.06 -0.03 -0.02 -0.00 0.06 -0.02 0.02 20 1 0.19 0.03 0.05 0.02 0.07 0.04 -0.08 -0.02 -0.03 21 1 -0.16 0.27 0.15 -0.03 0.10 0.03 0.14 -0.14 -0.12 22 1 0.28 -0.21 -0.04 0.12 -0.09 -0.05 -0.05 0.04 -0.09 23 6 -0.05 -0.00 -0.01 -0.03 0.01 -0.01 0.07 -0.06 0.05 24 1 0.08 -0.05 0.01 0.05 -0.01 0.01 -0.24 -0.09 -0.04 25 1 0.09 0.09 0.05 0.06 0.07 0.03 -0.19 -0.20 -0.12 26 1 -0.05 -0.19 -0.01 -0.03 -0.12 -0.00 0.08 0.35 -0.01 34 35 36 A A A Frequencies -- 1202.3546 1250.6710 1270.5103 Red. masses -- 1.5680 1.6726 2.0310 Frc consts -- 1.3355 1.5414 1.9316 IR Inten -- 27.0215 0.5607 16.6738 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.09 0.04 -0.13 0.06 0.03 -0.03 0.13 0.16 2 8 -0.06 0.00 0.00 -0.01 -0.00 -0.01 0.03 -0.00 0.00 3 1 0.73 -0.03 -0.02 0.15 0.01 0.00 -0.17 0.01 0.02 4 6 -0.05 0.09 -0.05 0.04 -0.04 -0.09 -0.10 -0.07 -0.06 5 6 -0.01 -0.07 0.01 -0.06 0.08 0.01 0.06 0.02 -0.01 6 6 -0.00 0.07 -0.01 0.05 -0.07 -0.01 -0.10 -0.02 0.02 7 1 -0.11 0.07 -0.07 0.31 -0.09 -0.13 0.15 -0.03 0.01 8 1 0.17 -0.08 -0.08 -0.35 0.07 0.23 0.50 0.07 -0.47 9 1 -0.01 0.08 0.11 0.48 -0.14 0.32 -0.04 -0.05 -0.14 10 1 0.14 -0.04 -0.09 -0.16 0.09 0.01 0.01 -0.02 0.12 11 6 0.03 -0.04 0.04 -0.02 0.01 0.04 0.04 0.01 0.02 12 1 -0.05 0.06 -0.09 -0.06 -0.07 -0.05 -0.00 0.11 -0.04 13 1 0.00 0.18 0.02 0.11 0.10 -0.00 -0.00 0.14 0.02 14 1 -0.12 -0.20 -0.09 0.06 0.02 -0.09 -0.01 -0.03 -0.01 15 6 0.03 -0.02 0.02 -0.01 0.02 0.04 0.04 0.03 0.02 16 1 0.03 -0.10 0.02 -0.09 0.05 -0.07 -0.03 -0.12 -0.06 17 1 0.02 -0.01 -0.02 0.00 0.03 -0.13 -0.09 0.11 -0.07 18 1 0.06 -0.10 0.02 0.11 -0.09 0.01 -0.04 -0.15 0.06 19 6 0.03 0.06 -0.02 0.04 -0.01 -0.00 0.01 -0.03 -0.07 20 1 0.06 -0.18 -0.09 -0.00 -0.11 -0.06 0.22 -0.12 -0.03 21 1 -0.04 -0.11 0.04 0.06 -0.12 -0.05 -0.05 0.03 0.04 22 1 -0.15 0.12 0.16 -0.01 0.01 -0.04 0.15 -0.11 0.04 23 6 0.03 0.02 -0.02 0.06 -0.03 -0.01 0.02 -0.04 -0.06 24 1 0.03 0.15 0.02 -0.12 0.10 -0.01 0.00 0.17 0.01 25 1 -0.01 -0.05 0.03 -0.12 -0.18 -0.03 -0.06 -0.24 0.12 26 1 0.01 0.10 0.02 -0.00 0.16 0.07 -0.11 -0.05 0.14 37 38 39 A A A Frequencies -- 1306.2184 1327.4724 1345.7815 Red. masses -- 2.4294 1.9793 1.6102 Frc consts -- 2.4422 2.0550 1.7182 IR Inten -- 28.0398 24.6926 43.9247 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.01 0.15 0.00 0.10 -0.00 -0.05 -0.15 0.06 2 8 -0.02 0.01 -0.03 0.02 -0.02 -0.00 0.05 0.01 -0.01 3 1 0.23 -0.06 -0.10 -0.30 0.04 0.06 -0.51 -0.02 -0.04 4 6 0.13 0.01 0.22 0.04 0.22 0.00 0.02 -0.02 0.01 5 6 0.01 -0.01 -0.03 -0.08 -0.05 -0.07 -0.09 0.02 -0.07 6 6 0.01 -0.01 -0.05 -0.00 -0.03 0.04 0.02 0.06 0.02 7 1 0.09 -0.01 -0.10 -0.24 -0.01 0.21 0.11 0.04 -0.22 8 1 -0.01 0.07 -0.07 0.30 -0.03 -0.18 0.12 -0.10 0.01 9 1 -0.08 -0.00 -0.11 0.44 -0.04 0.38 0.19 -0.08 0.11 10 1 -0.33 0.07 -0.30 0.01 -0.02 -0.17 0.55 -0.11 0.31 11 6 -0.04 0.01 -0.07 0.00 -0.05 0.00 -0.01 0.00 -0.01 12 1 0.10 -0.12 0.17 -0.05 -0.04 -0.07 0.03 0.01 0.04 13 1 -0.04 -0.30 -0.04 -0.09 -0.07 0.02 0.01 -0.03 -0.01 14 1 -0.00 0.12 0.16 -0.12 -0.17 -0.06 0.02 0.04 0.03 15 6 -0.04 -0.01 -0.08 -0.02 -0.06 -0.00 -0.01 0.00 -0.00 16 1 0.12 0.09 0.14 0.08 0.11 0.12 -0.01 0.04 -0.01 17 1 -0.01 -0.05 0.17 0.14 -0.17 0.12 -0.00 0.00 0.02 18 1 -0.12 0.30 -0.09 0.13 0.02 -0.05 -0.01 -0.02 0.00 19 6 0.02 0.01 -0.06 -0.00 -0.03 0.00 0.02 0.04 -0.03 20 1 0.14 -0.18 -0.08 0.03 0.04 0.03 -0.05 -0.08 -0.08 21 1 -0.06 -0.09 0.06 0.04 0.05 -0.05 -0.10 -0.11 0.13 22 1 0.04 -0.01 0.12 0.06 -0.05 -0.07 -0.07 0.06 0.15 23 6 0.03 -0.01 -0.05 0.00 -0.02 -0.01 0.01 0.03 -0.02 24 1 -0.00 0.21 0.01 -0.05 -0.04 -0.02 0.02 0.14 0.02 25 1 -0.01 -0.14 0.10 -0.04 -0.08 0.01 0.09 0.09 0.03 26 1 -0.08 0.05 0.13 -0.03 -0.02 0.04 -0.04 0.03 0.06 40 41 42 A A A Frequencies -- 1386.0451 1402.1285 1438.2068 Red. masses -- 1.5908 1.4402 1.2967 Frc consts -- 1.8006 1.6682 1.5803 IR Inten -- 42.0889 47.2231 5.2658 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 -0.09 0.01 0.09 -0.02 0.00 -0.03 -0.00 2 8 -0.03 0.00 0.00 -0.04 0.00 -0.00 0.01 -0.00 0.00 3 1 0.29 -0.01 0.00 0.43 -0.01 -0.02 -0.08 -0.00 0.00 4 6 0.03 -0.01 0.04 0.04 -0.09 0.05 -0.00 0.05 -0.01 5 6 -0.01 0.03 -0.05 -0.09 0.01 -0.05 0.01 -0.01 0.00 6 6 -0.13 -0.01 0.11 0.04 -0.00 0.00 -0.01 0.01 -0.00 7 1 0.62 -0.06 -0.36 -0.39 0.03 0.25 0.06 0.00 -0.00 8 1 0.32 -0.06 -0.20 0.11 -0.00 -0.06 -0.00 -0.04 0.02 9 1 0.28 -0.11 0.10 0.09 -0.07 0.04 -0.00 0.05 0.03 10 1 -0.07 0.02 -0.00 0.51 -0.11 0.28 -0.09 0.01 -0.04 11 6 -0.01 -0.01 -0.02 -0.03 0.00 -0.02 -0.04 -0.08 -0.01 12 1 0.04 0.02 0.07 0.09 0.06 0.17 0.02 0.37 0.11 13 1 0.04 0.01 -0.03 0.15 0.05 -0.06 0.15 0.26 -0.08 14 1 0.03 0.05 0.05 0.09 0.13 0.08 0.28 0.17 0.02 15 6 -0.01 0.00 -0.02 -0.00 0.02 -0.01 0.05 -0.07 0.02 16 1 0.03 -0.00 0.04 -0.00 -0.00 -0.01 -0.09 0.31 -0.20 17 1 -0.01 0.00 0.01 -0.06 0.06 -0.02 -0.28 0.14 -0.04 18 1 0.01 0.04 -0.02 -0.04 0.05 -0.00 -0.19 0.25 0.05 19 6 -0.02 0.01 0.03 -0.02 -0.02 0.01 -0.03 0.04 0.01 20 1 -0.00 0.00 0.03 0.10 0.00 0.05 0.08 -0.13 -0.01 21 1 0.05 0.06 -0.06 0.09 0.04 -0.13 0.03 -0.19 -0.10 22 1 -0.02 0.02 -0.08 0.05 -0.04 -0.08 0.19 -0.07 -0.01 23 6 -0.03 -0.01 0.03 0.00 -0.02 0.01 0.02 0.05 0.00 24 1 0.10 -0.04 0.04 -0.02 -0.04 -0.01 -0.08 -0.15 -0.08 25 1 0.02 0.10 -0.07 -0.08 -0.08 -0.02 -0.16 -0.12 -0.01 26 1 0.09 0.06 -0.16 0.02 -0.04 -0.03 0.01 -0.23 0.03 43 44 45 A A A Frequencies -- 1441.9255 1452.8573 1455.6857 Red. masses -- 1.2624 1.2091 1.2124 Frc consts -- 1.5464 1.5037 1.5137 IR Inten -- 40.7730 6.7563 7.3291 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.01 2 8 0.00 0.00 0.00 0.01 -0.00 -0.00 0.01 -0.00 0.00 3 1 -0.01 0.00 0.00 -0.08 0.00 0.00 -0.08 0.00 0.00 4 6 0.00 -0.02 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.01 5 6 0.00 0.00 -0.00 0.02 -0.01 0.00 0.00 -0.00 0.01 6 6 -0.00 0.01 0.00 0.00 0.00 -0.01 0.01 -0.00 -0.00 7 1 0.04 0.00 -0.05 0.02 0.00 0.03 -0.10 0.00 -0.01 8 1 -0.00 -0.00 0.01 -0.03 -0.02 0.02 -0.05 0.06 0.01 9 1 -0.01 0.03 0.01 -0.04 0.06 0.01 -0.02 -0.03 -0.03 10 1 0.01 -0.01 0.05 -0.10 0.00 0.00 0.01 0.01 -0.04 11 6 0.02 0.04 0.00 -0.05 -0.08 -0.01 0.00 -0.01 0.00 12 1 -0.02 -0.18 -0.08 0.07 0.39 0.20 -0.02 0.04 -0.03 13 1 -0.10 -0.14 0.05 0.25 0.27 -0.11 -0.01 -0.00 0.01 14 1 -0.14 -0.09 -0.02 0.28 0.19 0.02 0.03 0.01 -0.03 15 6 -0.03 0.04 -0.01 -0.06 0.06 -0.02 0.01 -0.01 0.00 16 1 0.06 -0.18 0.14 0.14 -0.30 0.29 -0.02 0.03 -0.03 17 1 0.17 -0.09 0.03 0.30 -0.17 0.06 -0.01 0.01 0.00 18 1 0.14 -0.16 -0.04 0.29 -0.28 -0.09 -0.03 0.01 0.01 19 6 -0.06 0.07 0.03 0.00 0.00 -0.00 -0.06 0.06 0.03 20 1 0.21 -0.25 0.00 -0.03 0.01 -0.01 0.25 -0.22 0.03 21 1 0.10 -0.33 -0.25 -0.02 -0.01 0.03 0.12 -0.30 -0.28 22 1 0.36 -0.13 -0.04 0.00 -0.00 0.01 0.34 -0.14 -0.03 23 6 0.03 0.08 0.01 -0.00 -0.00 -0.01 -0.04 -0.09 -0.01 24 1 -0.12 -0.24 -0.12 0.00 0.00 -0.00 0.21 0.28 0.17 25 1 -0.24 -0.19 -0.00 0.05 0.02 0.03 0.30 0.25 0.02 26 1 0.01 -0.34 0.04 -0.02 0.04 0.03 0.01 0.44 -0.11 46 47 48 A A A Frequencies -- 1500.6946 1501.5081 1502.8041 Red. masses -- 1.0551 1.0604 1.0535 Frc consts -- 1.4001 1.4085 1.4018 IR Inten -- 1.0864 0.8889 0.4064 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 2 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 1 0.03 -0.00 0.00 -0.03 0.01 0.01 -0.05 0.01 0.01 4 6 -0.00 -0.01 0.00 -0.01 0.02 -0.01 0.00 0.01 -0.00 5 6 -0.01 0.01 0.01 0.01 -0.02 -0.02 0.00 -0.00 0.00 6 6 -0.00 -0.00 -0.00 0.01 -0.02 0.02 -0.00 0.01 -0.01 7 1 0.01 -0.00 0.05 -0.17 -0.02 -0.23 0.04 0.01 0.07 8 1 0.01 -0.03 0.00 -0.02 0.27 -0.08 0.00 -0.08 0.02 9 1 0.01 -0.11 -0.07 -0.01 0.21 0.13 0.00 -0.01 -0.00 10 1 0.07 0.03 -0.09 -0.16 -0.05 0.17 0.00 0.00 -0.03 11 6 0.01 -0.01 0.01 -0.02 0.01 -0.02 0.01 -0.02 -0.04 12 1 -0.10 0.05 -0.16 0.19 -0.12 0.31 0.07 -0.26 0.07 13 1 -0.17 0.02 0.04 0.30 0.01 -0.08 -0.17 0.38 -0.03 14 1 0.11 0.07 0.01 -0.22 -0.13 0.03 -0.14 0.07 0.48 15 6 -0.01 -0.01 -0.00 0.01 0.00 0.01 -0.01 -0.01 0.04 16 1 0.11 0.05 0.17 -0.12 -0.12 -0.16 -0.06 -0.25 -0.02 17 1 -0.11 0.06 -0.05 0.13 -0.07 -0.06 0.11 -0.03 -0.47 18 1 0.20 0.05 -0.07 -0.15 0.03 0.06 0.12 0.35 -0.06 19 6 0.00 -0.00 -0.04 0.01 0.01 -0.02 -0.01 -0.00 0.00 20 1 -0.05 0.33 0.07 -0.17 0.11 -0.03 0.07 -0.00 0.02 21 1 -0.09 -0.28 0.07 -0.12 -0.19 0.14 0.04 0.02 -0.06 22 1 0.13 -0.10 0.41 0.13 -0.07 0.13 -0.02 0.01 0.01 23 6 0.01 -0.02 0.03 -0.01 0.00 0.02 0.00 -0.00 -0.00 24 1 -0.07 0.28 0.10 0.18 0.07 0.08 -0.07 0.01 -0.01 25 1 -0.17 0.08 -0.39 -0.14 -0.06 -0.11 0.05 0.04 0.00 26 1 0.13 -0.18 -0.18 0.14 -0.05 -0.23 -0.04 0.01 0.07 49 50 51 A A A Frequencies -- 1507.2865 1518.6924 1522.9635 Red. masses -- 1.0481 1.0640 1.0763 Frc consts -- 1.4029 1.4458 1.4709 IR Inten -- 1.6306 13.6153 12.9763 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.01 -0.01 -0.03 0.02 -0.02 0.00 -0.01 2 8 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 3 1 0.01 -0.01 -0.01 -0.07 -0.00 -0.01 0.04 -0.00 -0.01 4 6 0.00 -0.02 0.01 -0.02 -0.01 -0.02 0.03 -0.01 0.01 5 6 -0.00 -0.00 -0.01 0.02 -0.01 -0.01 0.01 -0.02 -0.05 6 6 0.01 -0.01 0.01 0.02 -0.02 0.02 -0.00 0.01 -0.01 7 1 -0.13 -0.00 -0.10 -0.15 -0.01 -0.27 0.06 0.00 0.09 8 1 -0.01 0.14 -0.05 -0.04 0.28 -0.06 -0.00 -0.11 0.04 9 1 -0.01 0.06 0.03 -0.04 0.18 0.08 0.00 0.34 0.21 10 1 -0.01 -0.03 0.08 -0.12 -0.05 0.17 -0.20 -0.10 0.33 11 6 0.02 -0.01 0.00 0.00 0.00 -0.00 0.01 -0.02 -0.00 12 1 -0.12 0.01 -0.21 0.05 -0.07 0.07 -0.12 -0.03 -0.23 13 1 -0.26 0.09 0.05 0.05 0.07 -0.02 -0.30 0.13 0.05 14 1 0.12 0.12 0.11 -0.07 -0.02 0.07 0.12 0.14 0.17 15 6 -0.01 -0.01 -0.00 -0.01 -0.02 -0.01 0.00 0.02 -0.01 16 1 0.12 0.07 0.17 0.19 0.23 0.24 -0.08 0.01 -0.13 17 1 -0.14 0.08 -0.07 -0.26 0.13 0.04 0.09 -0.06 0.20 18 1 0.21 0.08 -0.08 0.28 -0.01 -0.10 -0.20 -0.15 0.07 19 6 0.02 0.02 0.02 -0.02 -0.02 0.00 -0.00 -0.01 -0.02 20 1 -0.31 -0.23 -0.18 0.33 -0.00 0.12 0.15 0.22 0.11 21 1 -0.14 -0.02 0.23 0.19 0.24 -0.24 0.06 -0.05 -0.11 22 1 0.11 -0.01 -0.30 -0.24 0.10 0.02 -0.06 -0.01 0.27 23 6 -0.02 0.01 -0.00 0.01 0.00 0.00 -0.01 0.01 -0.01 24 1 0.35 -0.11 0.04 -0.03 0.09 0.02 0.15 -0.11 -0.01 25 1 -0.09 -0.17 0.15 -0.03 0.03 -0.10 0.01 -0.08 0.15 26 1 0.12 0.08 -0.22 0.02 -0.07 -0.02 0.02 0.11 -0.05 52 53 54 A A A Frequencies -- 1523.7881 1526.0909 1528.1079 Red. masses -- 1.0635 1.0638 1.0778 Frc consts -- 1.4550 1.4598 1.4828 IR Inten -- 23.5897 8.7440 6.4864 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.01 0.01 -0.04 0.03 0.01 -0.03 2 8 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.01 -0.00 0.00 3 1 0.00 0.01 0.01 0.06 -0.00 -0.00 0.09 -0.00 0.00 4 6 0.01 0.01 0.04 -0.01 -0.01 0.01 0.01 -0.00 -0.02 5 6 -0.01 -0.00 -0.00 0.00 0.00 -0.01 -0.01 0.01 0.02 6 6 0.02 -0.02 0.03 -0.00 -0.01 0.02 0.01 -0.03 0.04 7 1 -0.20 -0.02 -0.32 -0.03 -0.01 -0.10 -0.18 -0.02 -0.27 8 1 -0.01 0.34 -0.10 0.01 0.09 -0.03 -0.01 0.32 -0.09 9 1 0.01 -0.03 -0.01 0.00 0.06 0.03 0.02 -0.12 -0.04 10 1 0.02 0.00 -0.03 -0.02 -0.02 0.08 0.06 0.04 -0.11 11 6 0.00 -0.02 0.02 -0.00 0.02 0.01 0.01 -0.02 -0.02 12 1 -0.17 0.23 -0.26 -0.00 0.08 0.01 0.00 -0.13 -0.02 13 1 -0.17 -0.14 0.06 0.10 -0.18 0.01 -0.15 0.26 -0.01 14 1 0.26 0.11 -0.19 0.01 -0.06 -0.21 -0.02 0.09 0.29 15 6 0.00 0.01 0.02 -0.01 -0.02 0.01 0.01 0.01 -0.02 16 1 -0.15 -0.29 -0.16 0.08 -0.02 0.13 -0.00 0.14 -0.04 17 1 0.24 -0.11 -0.24 -0.12 0.08 -0.26 -0.03 -0.01 0.30 18 1 -0.15 0.17 0.04 0.21 0.23 -0.09 -0.11 -0.25 0.05 19 6 -0.00 -0.01 0.00 0.00 -0.00 -0.02 0.00 0.01 0.00 20 1 0.10 -0.02 0.03 -0.05 0.27 0.06 -0.17 0.04 -0.04 21 1 0.06 0.13 -0.07 -0.05 -0.22 0.03 -0.09 -0.14 0.11 22 1 -0.11 0.05 -0.03 0.09 -0.07 0.30 0.12 -0.05 0.02 23 6 0.01 0.00 0.00 -0.00 0.01 -0.03 0.02 -0.01 -0.01 24 1 -0.10 0.06 -0.00 -0.02 -0.29 -0.12 -0.30 -0.04 -0.09 25 1 -0.03 0.04 -0.10 0.21 -0.03 0.37 0.16 0.13 0.03 26 1 -0.01 -0.10 0.03 -0.17 0.20 0.25 -0.17 -0.00 0.29 55 56 57 A A A Frequencies -- 1533.7826 3066.1064 3069.8644 Red. masses -- 1.0797 1.0354 1.0353 Frc consts -- 1.4965 5.7352 5.7485 IR Inten -- 4.1964 7.5343 7.3065 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 2 8 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 3 1 -0.07 0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 4 6 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 5 6 -0.02 0.02 0.05 0.00 -0.00 -0.00 -0.00 0.00 0.00 6 6 0.01 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 7 1 -0.04 -0.01 -0.12 -0.00 0.00 -0.00 -0.00 -0.01 0.00 8 1 -0.04 0.11 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.01 9 1 0.03 -0.36 -0.20 -0.01 -0.01 0.02 0.01 0.01 -0.01 10 1 0.22 0.11 -0.36 0.00 0.04 0.01 -0.00 -0.03 -0.01 11 6 -0.00 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 12 1 0.03 -0.03 0.06 -0.13 -0.00 0.08 -0.02 -0.00 0.01 13 1 0.02 0.10 -0.02 -0.03 -0.01 -0.13 -0.00 -0.00 -0.02 14 1 -0.02 0.01 0.09 0.08 -0.09 0.04 0.01 -0.02 0.01 15 6 0.00 0.01 -0.00 -0.03 0.04 -0.02 0.00 -0.00 0.00 16 1 -0.02 0.00 -0.03 0.43 -0.03 -0.30 -0.02 0.00 0.01 17 1 0.04 -0.03 0.08 -0.30 -0.48 -0.06 0.01 0.02 0.00 18 1 -0.05 -0.08 0.03 0.17 0.07 0.55 -0.01 -0.00 -0.02 19 6 -0.00 -0.02 -0.02 0.00 -0.00 -0.00 0.03 -0.02 -0.01 20 1 0.19 0.17 0.11 -0.00 -0.00 0.01 -0.13 -0.16 0.43 21 1 0.09 0.03 -0.13 -0.01 0.00 -0.01 -0.41 0.04 -0.30 22 1 -0.12 0.02 0.21 0.00 0.01 0.00 0.19 0.37 0.03 23 6 -0.02 0.03 -0.00 -0.00 -0.00 0.00 -0.01 -0.03 0.00 24 1 0.38 -0.22 0.01 0.00 0.01 -0.02 0.08 0.11 -0.34 25 1 -0.13 -0.25 0.25 -0.01 0.01 0.01 -0.20 0.19 0.13 26 1 0.11 0.08 -0.21 0.01 0.00 0.01 0.27 0.00 0.17 58 59 60 A A A Frequencies -- 3074.3173 3074.5490 3092.0011 Red. masses -- 1.0359 1.0364 1.0656 Frc consts -- 5.7684 5.7721 6.0024 IR Inten -- 6.4728 6.5783 6.2954 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 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 1 -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 -0.00 0.00 -0.00 0.00 -0.00 5 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.03 0.02 6 6 -0.00 0.01 -0.00 -0.00 0.01 -0.00 0.02 -0.06 0.03 7 1 -0.00 -0.07 0.00 -0.00 -0.09 0.00 0.04 0.79 -0.02 8 1 0.01 0.01 0.02 0.03 0.02 0.04 -0.22 -0.13 -0.29 9 1 -0.03 -0.03 0.03 -0.01 -0.01 0.01 0.08 0.07 -0.09 10 1 0.00 0.08 0.02 0.00 0.06 0.02 -0.02 -0.40 -0.10 11 6 -0.03 -0.04 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 12 1 0.51 0.01 -0.31 -0.04 -0.00 0.02 0.06 0.00 -0.04 13 1 0.11 0.05 0.53 -0.01 -0.00 -0.04 0.01 0.01 0.06 14 1 -0.31 0.40 -0.16 0.02 -0.03 0.01 -0.02 0.03 -0.01 15 6 -0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 16 1 0.09 -0.01 -0.06 0.00 -0.00 -0.00 0.02 -0.00 -0.01 17 1 -0.07 -0.12 -0.01 0.00 0.00 0.00 -0.01 -0.02 -0.00 18 1 0.04 0.02 0.14 -0.00 -0.00 -0.00 0.01 0.00 0.03 19 6 0.00 -0.00 -0.00 0.02 -0.02 -0.01 0.00 -0.00 -0.00 20 1 -0.01 -0.01 0.04 -0.09 -0.11 0.30 -0.02 -0.02 0.05 21 1 -0.04 0.00 -0.03 -0.28 0.03 -0.20 -0.04 0.00 -0.03 22 1 0.02 0.03 0.00 0.13 0.27 0.02 0.01 0.03 0.00 23 6 0.00 0.00 -0.00 0.02 0.04 -0.00 0.00 0.01 -0.00 24 1 -0.00 -0.00 0.01 -0.11 -0.15 0.48 -0.02 -0.02 0.07 25 1 0.01 -0.01 -0.00 0.29 -0.28 -0.19 0.03 -0.03 -0.02 26 1 -0.01 -0.00 -0.00 -0.37 -0.00 -0.24 -0.05 -0.00 -0.03 61 62 63 A A A Frequencies -- 3095.3162 3140.2960 3140.5723 Red. masses -- 1.0614 1.1025 1.1026 Frc consts -- 5.9915 6.4055 6.4077 IR Inten -- 21.0002 3.6440 3.6747 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 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 3 1 -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 0.02 -0.04 -0.04 0.01 0.02 -0.01 -0.01 -0.01 0.01 6 6 0.01 -0.02 0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 7 1 0.02 0.34 -0.01 0.00 0.08 -0.00 -0.00 -0.01 0.00 8 1 -0.16 -0.10 -0.22 0.12 0.07 0.16 -0.04 -0.02 -0.05 9 1 -0.28 -0.25 0.33 -0.14 -0.11 0.16 0.08 0.07 -0.10 10 1 0.04 0.71 0.18 -0.00 -0.11 -0.03 0.00 0.07 0.02 11 6 -0.00 0.00 0.00 -0.01 0.01 0.02 0.02 -0.01 -0.02 12 1 -0.01 -0.00 0.01 0.15 0.01 -0.09 -0.18 -0.01 0.11 13 1 -0.01 -0.00 -0.03 -0.03 -0.01 -0.12 0.04 0.01 0.16 14 1 0.02 -0.03 0.01 0.05 -0.07 0.03 -0.05 0.07 -0.03 15 6 0.00 -0.00 0.00 0.02 -0.00 -0.04 -0.03 0.00 0.06 16 1 -0.03 0.00 0.02 -0.31 0.02 0.21 0.46 -0.04 -0.32 17 1 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.04 0.08 0.02 18 1 -0.02 -0.00 -0.05 0.10 0.04 0.30 -0.13 -0.05 -0.39 19 6 0.00 -0.00 -0.00 -0.02 0.01 -0.05 -0.02 0.01 -0.04 20 1 -0.01 -0.01 0.02 -0.11 -0.12 0.34 -0.10 -0.10 0.29 21 1 -0.01 0.00 -0.01 0.35 -0.04 0.24 0.29 -0.03 0.20 22 1 0.00 0.01 0.00 0.03 0.08 -0.00 0.03 0.07 -0.00 23 6 -0.00 0.00 0.00 0.02 -0.01 0.04 0.01 -0.00 0.03 24 1 0.00 0.01 -0.03 0.08 0.10 -0.31 0.06 0.08 -0.26 25 1 0.01 -0.01 -0.01 0.03 -0.02 -0.01 0.05 -0.04 -0.02 26 1 0.03 0.00 0.02 -0.31 -0.01 -0.18 -0.22 -0.00 -0.13 64 65 66 A A A Frequencies -- 3141.5375 3144.6816 3146.1392 Red. masses -- 1.1020 1.1050 1.1025 Frc consts -- 6.4078 6.4381 6.4294 IR Inten -- 0.3007 13.4269 16.8976 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 8 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -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 0.03 0.05 -0.03 -0.00 -0.01 0.00 0.01 0.02 -0.01 6 6 -0.02 -0.02 -0.03 0.02 0.02 0.02 0.00 0.01 0.01 7 1 0.01 0.15 -0.01 -0.01 -0.15 0.01 -0.00 -0.08 0.00 8 1 0.26 0.14 0.34 -0.17 -0.09 -0.23 -0.05 -0.03 -0.06 9 1 -0.36 -0.30 0.42 0.05 0.04 -0.06 -0.10 -0.08 0.11 10 1 -0.01 -0.29 -0.08 0.00 0.04 0.01 -0.00 -0.11 -0.03 11 6 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.01 12 1 0.02 0.00 -0.01 -0.05 -0.00 0.03 0.05 0.00 -0.03 13 1 -0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.00 -0.05 14 1 0.01 -0.02 0.01 -0.03 0.04 -0.02 0.01 -0.02 0.01 15 6 -0.04 -0.02 0.02 -0.05 -0.05 -0.04 0.01 0.01 0.01 16 1 0.31 -0.03 -0.22 0.12 -0.02 -0.10 0.01 0.00 -0.00 17 1 0.15 0.26 0.03 0.36 0.61 0.06 -0.05 -0.09 -0.01 18 1 -0.02 -0.01 -0.05 0.16 0.06 0.53 -0.03 -0.01 -0.10 19 6 0.01 0.00 0.02 -0.01 -0.00 -0.01 -0.03 0.00 -0.05 20 1 0.04 0.04 -0.10 -0.02 -0.02 0.05 -0.11 -0.12 0.33 21 1 -0.12 0.01 -0.08 0.07 -0.01 0.05 0.37 -0.04 0.26 22 1 -0.02 -0.05 -0.00 0.02 0.04 0.00 0.05 0.12 0.00 23 6 0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.01 0.00 -0.07 24 1 -0.01 -0.02 0.06 -0.01 -0.01 0.03 -0.12 -0.17 0.51 25 1 -0.04 0.04 0.03 0.03 -0.03 -0.02 -0.12 0.12 0.07 26 1 0.00 -0.00 0.00 0.08 0.00 0.05 0.40 0.01 0.23 67 68 69 A A A Frequencies -- 3148.5256 3150.0517 3154.1840 Red. masses -- 1.1025 1.1046 1.1039 Frc consts -- 6.4392 6.4579 6.4707 IR Inten -- 21.5122 20.9997 17.6254 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 8 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 1 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 -0.02 -0.04 0.02 0.01 0.02 -0.00 6 6 0.01 0.02 0.02 -0.03 -0.04 -0.04 0.00 0.01 0.00 7 1 -0.01 -0.15 0.01 0.01 0.35 -0.02 -0.00 -0.05 0.00 8 1 -0.14 -0.08 -0.19 0.33 0.18 0.44 -0.03 -0.01 -0.03 9 1 0.02 0.02 -0.02 0.25 0.21 -0.30 -0.08 -0.07 0.10 10 1 -0.00 -0.03 -0.01 0.01 0.32 0.09 -0.01 -0.14 -0.04 11 6 -0.06 0.02 0.05 -0.02 0.01 0.00 0.01 -0.01 0.01 12 1 0.60 0.02 -0.36 0.17 0.01 -0.10 -0.02 -0.00 0.01 13 1 -0.10 -0.04 -0.41 -0.00 0.00 0.01 -0.01 -0.01 -0.07 14 1 0.20 -0.27 0.12 0.12 -0.16 0.07 -0.06 0.07 -0.03 15 6 -0.01 -0.00 0.02 -0.01 -0.01 -0.00 0.01 0.01 0.00 16 1 0.21 -0.02 -0.15 0.07 -0.01 -0.05 -0.02 0.00 0.01 17 1 0.02 0.04 0.01 0.08 0.13 0.01 -0.04 -0.07 -0.01 18 1 -0.05 -0.02 -0.16 0.02 0.01 0.07 -0.01 -0.01 -0.05 19 6 -0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 -0.00 20 1 0.02 0.02 -0.07 -0.04 -0.04 0.11 -0.01 -0.01 0.03 21 1 -0.03 0.00 -0.02 0.05 -0.00 0.03 0.02 -0.00 0.01 22 1 0.02 0.04 0.00 -0.04 -0.08 -0.01 -0.01 -0.03 -0.00 23 6 0.00 -0.00 0.01 -0.02 0.01 -0.01 -0.08 0.03 0.03 24 1 0.02 0.02 -0.07 -0.02 -0.02 0.08 0.04 0.09 -0.25 25 1 0.02 -0.02 -0.01 0.08 -0.08 -0.06 0.51 -0.51 -0.34 26 1 -0.06 -0.00 -0.03 0.21 0.01 0.13 0.38 0.01 0.25 70 71 72 A A A Frequencies -- 3155.3842 3157.8258 3656.7092 Red. masses -- 1.1049 1.1046 1.0678 Frc consts -- 6.4816 6.4895 8.4124 IR Inten -- 17.3678 26.1491 198.9508 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 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.04 -0.05 3 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.69 0.72 4 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 5 6 0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 6 6 0.00 0.01 0.00 -0.01 -0.01 -0.01 0.00 -0.00 0.00 7 1 -0.00 -0.07 0.00 0.00 0.10 -0.01 -0.00 0.00 0.00 8 1 -0.05 -0.02 -0.06 0.07 0.04 0.10 0.00 -0.00 0.00 9 1 -0.04 -0.04 0.05 0.03 0.02 -0.03 0.00 -0.00 0.00 10 1 -0.00 -0.06 -0.02 0.00 0.05 0.01 0.00 0.00 0.00 11 6 -0.04 0.04 -0.07 0.01 -0.01 0.02 -0.00 -0.00 0.00 12 1 -0.00 0.01 -0.01 -0.01 -0.00 0.01 -0.00 -0.00 0.00 13 1 0.13 0.07 0.64 -0.03 -0.02 -0.14 0.00 -0.00 -0.00 14 1 0.40 -0.52 0.19 -0.11 0.14 -0.05 0.00 -0.00 0.00 15 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 16 1 -0.04 0.00 0.03 0.01 -0.00 -0.00 -0.00 0.00 -0.00 17 1 -0.01 -0.02 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 1 0.01 0.00 0.02 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 19 6 -0.01 -0.02 0.01 -0.05 -0.07 0.02 -0.00 0.00 0.00 20 1 0.04 0.04 -0.12 0.13 0.14 -0.42 0.00 0.00 -0.00 21 1 0.04 -0.01 0.03 0.17 -0.03 0.13 0.00 -0.00 -0.00 22 1 0.09 0.19 0.02 0.35 0.72 0.07 -0.00 -0.00 -0.00 23 6 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 24 1 0.01 0.01 -0.04 0.00 0.01 -0.02 0.00 0.00 -0.01 25 1 0.05 -0.05 -0.03 0.02 -0.02 -0.01 -0.00 -0.00 0.00 26 1 0.03 0.00 0.02 0.02 0.00 0.01 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 8 and mass 15.99491 Atom 3 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 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 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 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 Molecular mass: 129.12794 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 731.494348 1484.886535 1562.859755 X 1.000000 0.000609 0.000006 Y -0.000609 0.999807 -0.019646 Z -0.000018 0.019646 0.999807 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11841 0.05833 0.05542 Rotational constants (GHZ): 2.46720 1.21541 1.15477 Zero-point vibrational energy 635001.4 (Joules/Mol) 151.76898 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.75 244.52 325.22 344.79 347.70 (Kelvin) 386.99 412.62 426.81 496.93 525.34 533.10 589.98 622.34 650.30 762.74 792.20 829.13 897.54 1086.12 1111.21 1164.75 1348.69 1352.75 1374.04 1377.25 1391.94 1437.91 1482.66 1494.10 1528.45 1612.67 1644.15 1660.35 1729.92 1799.44 1827.98 1879.36 1909.94 1936.28 1994.21 2017.35 2069.26 2074.61 2090.34 2094.41 2159.16 2160.34 2162.20 2168.65 2185.06 2191.20 2192.39 2195.70 2198.61 2206.77 4411.44 4416.85 4423.26 4423.59 4448.70 4453.47 4518.19 4518.58 4519.97 4524.50 4526.59 4530.03 4532.22 4538.17 4539.89 4543.41 5261.19 Zero-point correction= 0.241859 (Hartree/Particle) Thermal correction to Energy= 0.252348 Thermal correction to Enthalpy= 0.253292 Thermal correction to Gibbs Free Energy= 0.207772 Sum of electronic and zero-point Energies= -389.903093 Sum of electronic and thermal Energies= -389.892604 Sum of electronic and thermal Enthalpies= -389.891660 Sum of electronic and thermal Free Energies= -389.937180 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 158.351 42.101 95.804 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.480 Rotational 0.889 2.981 28.919 Vibrational 156.573 36.139 26.405 Vibration 1 0.600 1.962 3.846 Vibration 2 0.625 1.879 2.436 Vibration 3 0.650 1.801 1.910 Vibration 4 0.657 1.780 1.806 Vibration 5 0.658 1.777 1.791 Vibration 6 0.673 1.730 1.603 Vibration 7 0.684 1.698 1.493 Vibration 8 0.690 1.680 1.436 Vibration 9 0.724 1.585 1.187 Vibration 10 0.738 1.544 1.100 Vibration 11 0.743 1.533 1.078 Vibration 12 0.774 1.448 0.926 Vibration 13 0.793 1.399 0.850 Vibration 14 0.811 1.357 0.790 Vibration 15 0.885 1.183 0.587 Vibration 16 0.906 1.138 0.543 Vibration 17 0.933 1.083 0.492 Q Log10(Q) Ln(Q) Total Bot 0.270005D-95 -95.568628 -220.054898 Total V=0 0.477326D+16 15.678815 36.101806 Vib (Bot) 0.100376-108 -108.998370 -250.978021 Vib (Bot) 1 0.251575D+01 0.400667 0.922571 Vib (Bot) 2 0.118583D+01 0.074023 0.170444 Vib (Bot) 3 0.872839D+00 -0.059066 -0.136004 Vib (Bot) 4 0.818359D+00 -0.087056 -0.200454 Vib (Bot) 5 0.810749D+00 -0.091114 -0.209797 Vib (Bot) 6 0.718902D+00 -0.143330 -0.330030 Vib (Bot) 7 0.667975D+00 -0.175240 -0.403504 Vib (Bot) 8 0.642289D+00 -0.192270 -0.442717 Vib (Bot) 9 0.535785D+00 -0.271009 -0.624022 Vib (Bot) 10 0.500262D+00 -0.300803 -0.692624 Vib (Bot) 11 0.491186D+00 -0.308754 -0.710933 Vib (Bot) 12 0.431437D+00 -0.365082 -0.840633 Vib (Bot) 13 0.402016D+00 -0.395757 -0.911264 Vib (Bot) 14 0.378802D+00 -0.421588 -0.970742 Vib (Bot) 15 0.301644D+00 -0.520506 -1.198509 Vib (Bot) 16 0.284853D+00 -0.545378 -1.255780 Vib (Bot) 17 0.265410D+00 -0.576082 -1.326479 Vib (V=0) 0.177449D+03 2.249073 5.178682 Vib (V=0) 1 0.306495D+01 0.486424 1.120033 Vib (V=0) 2 0.178693D+01 0.252108 0.580501 Vib (V=0) 3 0.150591D+01 0.177798 0.409395 Vib (V=0) 4 0.145902D+01 0.164060 0.377762 Vib (V=0) 5 0.145253D+01 0.162125 0.373307 Vib (V=0) 6 0.137568D+01 0.138518 0.318950 Vib (V=0) 7 0.133438D+01 0.125280 0.288467 Vib (V=0) 8 0.131396D+01 0.118583 0.273047 Vib (V=0) 9 0.123285D+01 0.090909 0.209327 Vib (V=0) 10 0.120729D+01 0.081812 0.188380 Vib (V=0) 11 0.120090D+01 0.079507 0.183073 Vib (V=0) 12 0.116041D+01 0.064611 0.148771 Vib (V=0) 13 0.114157D+01 0.057504 0.132408 Vib (V=0) 14 0.112729D+01 0.052035 0.119815 Vib (V=0) 15 0.108394D+01 0.035006 0.080605 Vib (V=0) 16 0.107545D+01 0.031590 0.072738 Vib (V=0) 17 0.106608D+01 0.027788 0.063985 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.576746D+08 7.760984 17.870327 Rotational 0.466399D+06 5.668758 13.052797 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023344 0.000011306 0.000001449 2 8 0.000016940 -0.000053707 -0.000010087 3 1 -0.000025779 0.000017722 -0.000020677 4 6 -0.000015371 0.000031345 0.000000184 5 6 0.000010867 -0.000000994 -0.000012255 6 6 -0.000011618 0.000017720 0.000025575 7 1 0.000004119 -0.000012861 -0.000014070 8 1 0.000004503 -0.000015715 0.000006954 9 1 0.000002804 0.000000947 -0.000001174 10 1 0.000010019 0.000004846 0.000011742 11 6 0.000009277 0.000010022 -0.000013671 12 1 -0.000009022 0.000007653 -0.000002191 13 1 -0.000008832 -0.000000154 -0.000010120 14 1 -0.000008543 -0.000002396 0.000002662 15 6 0.000016993 -0.000013265 0.000015517 16 1 0.000002184 0.000007630 0.000010023 17 1 -0.000010445 0.000011816 -0.000002311 18 1 -0.000011251 0.000019326 -0.000003354 19 6 0.000009435 0.000004310 0.000008436 20 1 -0.000005885 -0.000003557 -0.000008139 21 1 -0.000000785 -0.000007883 -0.000007341 22 1 0.000004882 -0.000010045 -0.000014787 23 6 -0.000009493 -0.000027534 0.000022445 24 1 -0.000005120 0.000003353 0.000001866 25 1 -0.000002896 0.000005980 0.000008469 26 1 0.000009672 -0.000005867 0.000004853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053707 RMS 0.000013275 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035894 RMS 0.000007229 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 --- 0.00185 0.00256 0.00272 0.00338 0.00366 Eigenvalues --- 0.00489 0.00899 0.02319 0.02683 0.02749 Eigenvalues --- 0.03275 0.04117 0.04236 0.04427 0.04486 Eigenvalues --- 0.04498 0.04561 0.04680 0.04706 0.04804 Eigenvalues --- 0.04843 0.05396 0.05664 0.06519 0.06611 Eigenvalues --- 0.06793 0.06936 0.07328 0.08908 0.09540 Eigenvalues --- 0.10080 0.10233 0.11691 0.12797 0.12849 Eigenvalues --- 0.13167 0.13208 0.14282 0.15012 0.15247 Eigenvalues --- 0.15305 0.15734 0.15953 0.16030 0.17016 Eigenvalues --- 0.17545 0.18993 0.21646 0.23865 0.26099 Eigenvalues --- 0.27214 0.29008 0.29188 0.31881 0.32766 Eigenvalues --- 0.34000 0.34114 0.34261 0.34273 0.34300 Eigenvalues --- 0.34400 0.34446 0.34495 0.34545 0.34622 Eigenvalues --- 0.34883 0.34984 0.35036 0.35161 0.35206 Eigenvalues --- 0.35240 0.48033 Angle between quadratic step and forces= 69.13 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024730 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94601 -0.00002 0.00000 -0.00016 -0.00016 2.94585 R2 2.89303 0.00000 0.00000 0.00003 0.00003 2.89306 R3 2.86792 0.00001 0.00000 0.00000 0.00000 2.86792 R4 2.87591 -0.00001 0.00000 0.00002 0.00002 2.87593 R5 1.84956 -0.00004 0.00000 -0.00008 -0.00008 1.84948 R6 2.96735 0.00000 0.00000 0.00007 0.00007 2.96742 R7 2.89798 -0.00002 0.00000 -0.00006 -0.00006 2.89792 R8 2.87184 -0.00001 0.00000 -0.00006 -0.00006 2.87178 R9 2.86894 0.00001 0.00000 0.00005 0.00005 2.86899 R10 2.90337 -0.00001 0.00000 -0.00005 -0.00005 2.90333 R11 2.06511 -0.00000 0.00000 -0.00001 -0.00001 2.06510 R12 2.06707 -0.00001 0.00000 -0.00002 -0.00002 2.06705 R13 2.06769 -0.00001 0.00000 -0.00003 -0.00003 2.06766 R14 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R15 2.06871 0.00001 0.00000 0.00003 0.00003 2.06874 R16 2.06629 -0.00001 0.00000 -0.00003 -0.00003 2.06626 R17 2.06603 -0.00001 0.00000 -0.00003 -0.00003 2.06600 R18 2.06888 -0.00000 0.00000 -0.00001 -0.00001 2.06888 R19 2.06752 -0.00000 0.00000 -0.00002 -0.00002 2.06750 R20 2.06815 -0.00001 0.00000 -0.00002 -0.00002 2.06813 R21 2.06786 -0.00001 0.00000 -0.00003 -0.00003 2.06783 R22 2.06943 0.00000 0.00000 0.00001 0.00001 2.06945 R23 2.06516 -0.00001 0.00000 -0.00003 -0.00003 2.06514 R24 2.06984 -0.00001 0.00000 -0.00001 -0.00001 2.06983 R25 2.06590 -0.00001 0.00000 -0.00002 -0.00002 2.06587 R26 2.06808 0.00000 0.00000 -0.00000 -0.00000 2.06808 A1 1.72843 -0.00000 0.00000 0.00001 0.00001 1.72844 A2 1.84069 0.00001 0.00000 0.00014 0.00014 1.84084 A3 1.88026 -0.00001 0.00000 -0.00017 -0.00017 1.88010 A4 2.00946 -0.00000 0.00000 0.00001 0.00001 2.00947 A5 1.99662 -0.00000 0.00000 -0.00006 -0.00006 1.99656 A6 1.97780 0.00001 0.00000 0.00006 0.00006 1.97786 A7 1.96530 -0.00001 0.00000 -0.00010 -0.00010 1.96520 A8 1.96625 0.00001 0.00000 0.00008 0.00008 1.96633 A9 1.96383 -0.00000 0.00000 -0.00001 -0.00001 1.96382 A10 1.75430 -0.00001 0.00000 -0.00010 -0.00010 1.75421 A11 1.81961 0.00002 0.00000 0.00019 0.00019 1.81979 A12 1.87216 -0.00001 0.00000 -0.00021 -0.00021 1.87195 A13 1.99724 0.00000 0.00000 0.00005 0.00005 1.99729 A14 2.00902 0.00001 0.00000 0.00006 0.00006 2.00908 A15 1.98011 -0.00001 0.00000 -0.00002 -0.00002 1.98009 A16 1.85639 0.00001 0.00000 0.00003 0.00003 1.85642 A17 1.92282 -0.00000 0.00000 0.00004 0.00004 1.92286 A18 1.92303 -0.00001 0.00000 -0.00011 -0.00011 1.92292 A19 1.94854 0.00000 0.00000 0.00003 0.00003 1.94857 A20 1.93471 -0.00000 0.00000 -0.00003 -0.00003 1.93468 A21 1.87893 0.00000 0.00000 0.00005 0.00005 1.87897 A22 1.85373 -0.00000 0.00000 -0.00001 -0.00001 1.85371 A23 1.91749 0.00000 0.00000 0.00008 0.00008 1.91757 A24 1.92401 -0.00000 0.00000 -0.00009 -0.00009 1.92392 A25 1.93522 0.00001 0.00000 0.00015 0.00015 1.93536 A26 1.95246 -0.00001 0.00000 -0.00014 -0.00014 1.95232 A27 1.88131 -0.00000 0.00000 0.00001 0.00001 1.88132 A28 1.89355 -0.00000 0.00000 -0.00008 -0.00008 1.89347 A29 1.93616 -0.00001 0.00000 -0.00001 -0.00001 1.93616 A30 1.94919 0.00001 0.00000 0.00010 0.00010 1.94930 A31 1.89156 0.00000 0.00000 -0.00003 -0.00003 1.89153 A32 1.89033 -0.00001 0.00000 -0.00007 -0.00007 1.89027 A33 1.90162 0.00000 0.00000 0.00007 0.00007 1.90169 A34 1.88624 0.00001 0.00000 0.00010 0.00010 1.88634 A35 1.95201 -0.00001 0.00000 -0.00008 -0.00008 1.95192 A36 1.95043 -0.00001 0.00000 -0.00013 -0.00013 1.95030 A37 1.87948 0.00000 0.00000 0.00003 0.00003 1.87950 A38 1.87958 -0.00000 0.00000 -0.00005 -0.00005 1.87953 A39 1.91310 0.00002 0.00000 0.00014 0.00014 1.91324 A40 1.94499 0.00000 0.00000 0.00004 0.00004 1.94503 A41 1.89161 -0.00000 0.00000 -0.00005 -0.00005 1.89156 A42 1.93812 0.00000 0.00000 0.00002 0.00002 1.93815 A43 1.88648 -0.00000 0.00000 0.00000 0.00000 1.88649 A44 1.90812 -0.00000 0.00000 0.00003 0.00003 1.90815 A45 1.89300 -0.00000 0.00000 -0.00005 -0.00005 1.89295 A46 1.94363 -0.00001 0.00000 -0.00008 -0.00008 1.94355 A47 1.96297 -0.00001 0.00000 -0.00006 -0.00006 1.96291 A48 1.88945 0.00000 0.00000 0.00006 0.00006 1.88951 A49 1.90440 0.00001 0.00000 0.00007 0.00007 1.90447 A50 1.87565 -0.00000 0.00000 -0.00008 -0.00008 1.87557 A51 1.88473 0.00001 0.00000 0.00008 0.00008 1.88481 D1 2.58716 -0.00000 0.00000 -0.00030 -0.00030 2.58686 D2 0.34334 -0.00000 0.00000 -0.00026 -0.00026 0.34309 D3 -1.61292 0.00000 0.00000 -0.00024 -0.00024 -1.61315 D4 2.42645 0.00000 0.00000 -0.00020 -0.00020 2.42625 D5 0.50434 0.00001 0.00000 -0.00018 -0.00018 0.50417 D6 -1.73948 0.00001 0.00000 -0.00014 -0.00014 -1.73961 D7 -0.61486 0.00000 0.00000 0.00013 0.00013 -0.61473 D8 1.47917 0.00001 0.00000 0.00035 0.00035 1.47951 D9 -2.73320 0.00001 0.00000 0.00035 0.00035 -2.73284 D10 -2.56767 -0.00001 0.00000 -0.00004 -0.00004 -2.56771 D11 -0.47364 0.00000 0.00000 0.00017 0.00017 -0.47347 D12 1.59718 0.00000 0.00000 0.00018 0.00018 1.59736 D13 1.37917 -0.00001 0.00000 -0.00008 -0.00008 1.37909 D14 -2.80999 -0.00000 0.00000 0.00014 0.00014 -2.80985 D15 -0.73917 -0.00000 0.00000 0.00015 0.00015 -0.73902 D16 1.16900 -0.00000 0.00000 0.00021 0.00021 1.16921 D17 -3.04048 -0.00000 0.00000 0.00021 0.00021 -3.04027 D18 -0.96286 -0.00000 0.00000 0.00013 0.00013 -0.96273 D19 3.05468 0.00000 0.00000 0.00031 0.00031 3.05499 D20 -1.15480 0.00000 0.00000 0.00030 0.00030 -1.15450 D21 0.92281 -0.00000 0.00000 0.00023 0.00023 0.92304 D22 -0.88357 0.00000 0.00000 0.00029 0.00029 -0.88328 D23 1.19014 0.00000 0.00000 0.00028 0.00028 1.19042 D24 -3.01544 0.00000 0.00000 0.00021 0.00021 -3.01523 D25 -1.04846 -0.00001 0.00000 0.00030 0.00030 -1.04816 D26 1.09547 -0.00001 0.00000 0.00028 0.00028 1.09575 D27 -3.10675 -0.00000 0.00000 0.00039 0.00039 -3.10635 D28 -2.95133 0.00000 0.00000 0.00041 0.00041 -2.95091 D29 -0.80740 0.00000 0.00000 0.00040 0.00040 -0.80700 D30 1.27357 0.00001 0.00000 0.00051 0.00051 1.27408 D31 0.98090 0.00000 0.00000 0.00040 0.00040 0.98130 D32 3.12483 0.00000 0.00000 0.00039 0.00039 3.12522 D33 -1.07739 0.00001 0.00000 0.00050 0.00050 -1.07689 D34 0.05713 0.00000 0.00000 0.00028 0.00028 0.05741 D35 -2.01571 -0.00000 0.00000 0.00020 0.00020 -2.01551 D36 2.16268 0.00000 0.00000 0.00022 0.00022 2.16291 D37 -2.18745 0.00001 0.00000 0.00037 0.00037 -2.18709 D38 2.02289 0.00000 0.00000 0.00028 0.00028 2.02317 D39 -0.08190 0.00000 0.00000 0.00030 0.00030 -0.08159 D40 -0.44478 -0.00000 0.00000 -0.00021 -0.00021 -0.44498 D41 -2.55934 -0.00001 0.00000 -0.00028 -0.00028 -2.55962 D42 1.65326 -0.00001 0.00000 -0.00029 -0.00029 1.65297 D43 1.49366 0.00001 0.00000 -0.00002 -0.00002 1.49363 D44 -0.62091 0.00001 0.00000 -0.00010 -0.00010 -0.62100 D45 -2.69149 0.00001 0.00000 -0.00011 -0.00011 -2.69160 D46 -2.44942 0.00001 0.00000 0.00007 0.00007 -2.44935 D47 1.71920 0.00000 0.00000 0.00000 0.00000 1.71920 D48 -0.35139 0.00001 0.00000 -0.00001 -0.00001 -0.35140 D49 -3.12464 0.00000 0.00000 0.00012 0.00012 -3.12452 D50 -1.04874 -0.00000 0.00000 0.00002 0.00002 -1.04872 D51 1.07634 0.00000 0.00000 0.00018 0.00018 1.07653 D52 1.25967 0.00000 0.00000 0.00010 0.00010 1.25977 D53 -2.94762 -0.00000 0.00000 0.00001 0.00001 -2.94761 D54 -0.82254 0.00000 0.00000 0.00017 0.00017 -0.82237 D55 -1.09373 -0.00000 0.00000 -0.00003 -0.00003 -1.09376 D56 0.98217 -0.00000 0.00000 -0.00012 -0.00012 0.98205 D57 3.10725 0.00000 0.00000 0.00004 0.00004 3.10729 D58 -3.09518 0.00001 0.00000 -0.00047 -0.00047 -3.09565 D59 -1.02932 0.00001 0.00000 -0.00042 -0.00042 -1.02974 D60 1.12295 0.00001 0.00000 -0.00040 -0.00040 1.12256 D61 -1.15966 -0.00001 0.00000 -0.00068 -0.00068 -1.16034 D62 0.90620 -0.00001 0.00000 -0.00064 -0.00064 0.90556 D63 3.05847 -0.00001 0.00000 -0.00061 -0.00061 3.05786 D64 1.18824 -0.00001 0.00000 -0.00056 -0.00056 1.18769 D65 -3.02908 -0.00000 0.00000 -0.00051 -0.00051 -3.02960 D66 -0.87681 -0.00000 0.00000 -0.00048 -0.00048 -0.87730 D67 0.70884 0.00000 0.00000 0.00006 0.00006 0.70890 D68 -1.37363 -0.00000 0.00000 -0.00011 -0.00011 -1.37373 D69 2.80884 -0.00001 0.00000 -0.00013 -0.00013 2.80871 D70 2.80684 0.00001 0.00000 0.00014 0.00014 2.80699 D71 0.72438 -0.00000 0.00000 -0.00003 -0.00003 0.72435 D72 -1.37634 -0.00000 0.00000 -0.00005 -0.00005 -1.37639 D73 -1.38163 0.00001 0.00000 0.00020 0.00020 -1.38143 D74 2.81909 0.00000 0.00000 0.00003 0.00003 2.81912 D75 0.71837 0.00000 0.00000 0.00000 0.00000 0.71838 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001066 0.001800 YES RMS Displacement 0.000247 0.001200 YES Predicted change in Energy=-4.087125D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.559 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5309 -DE/DX = 0.0 ! ! R3 R(1,19) 1.5176 -DE/DX = 0.0 ! ! R4 R(1,23) 1.5219 -DE/DX = 0.0 ! ! R5 R(2,3) 0.9787 -DE/DX = 0.0 ! ! R6 R(2,4) 1.5703 -DE/DX = 0.0 ! ! R7 R(4,5) 1.5335 -DE/DX = 0.0 ! ! R8 R(4,11) 1.5197 -DE/DX = 0.0 ! ! R9 R(4,15) 1.5182 -DE/DX = 0.0 ! ! R10 R(5,6) 1.5364 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0928 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0938 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0942 -DE/DX = 0.0 ! ! R14 R(6,8) 1.0927 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0947 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0934 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0933 -DE/DX = 0.0 ! ! R18 R(15,16) 1.0948 -DE/DX = 0.0 ! ! R19 R(15,17) 1.0941 -DE/DX = 0.0 ! ! R20 R(15,18) 1.0944 -DE/DX = 0.0 ! ! R21 R(19,20) 1.0943 -DE/DX = 0.0 ! ! R22 R(19,21) 1.0951 -DE/DX = 0.0 ! ! R23 R(19,22) 1.0928 -DE/DX = 0.0 ! ! R24 R(23,24) 1.0953 -DE/DX = 0.0 ! ! R25 R(23,25) 1.0932 -DE/DX = 0.0 ! ! R26 R(23,26) 1.0944 -DE/DX = 0.0 ! ! A1 A(2,1,6) 99.0319 -DE/DX = 0.0 ! ! A2 A(2,1,19) 105.4639 -DE/DX = 0.0 ! ! A3 A(2,1,23) 107.7311 -DE/DX = 0.0 ! ! A4 A(6,1,19) 115.1339 -DE/DX = 0.0 ! ! A5 A(6,1,23) 114.3979 -DE/DX = 0.0 ! ! A6 A(19,1,23) 113.3196 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.6034 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.6578 -DE/DX = 0.0 ! ! A9 A(3,2,4) 112.5192 -DE/DX = 0.0 ! ! A10 A(2,4,5) 100.5143 -DE/DX = 0.0 ! ! A11 A(2,4,11) 104.2557 -DE/DX = 0.0 ! ! A12 A(2,4,15) 107.2667 -DE/DX = 0.0 ! ! A13 A(5,4,11) 114.4333 -DE/DX = 0.0 ! ! A14 A(5,4,15) 115.1082 -DE/DX = 0.0 ! ! A15 A(11,4,15) 113.4519 -DE/DX = 0.0 ! ! A16 A(4,5,6) 106.3632 -DE/DX = 0.0 ! ! A17 A(4,5,9) 110.1697 -DE/DX = 0.0 ! ! A18 A(4,5,10) 110.1817 -DE/DX = 0.0 ! ! A19 A(6,5,9) 111.6432 -DE/DX = 0.0 ! ! A20 A(6,5,10) 110.8507 -DE/DX = 0.0 ! ! A21 A(9,5,10) 107.6546 -DE/DX = 0.0 ! ! A22 A(1,6,5) 106.2108 -DE/DX = 0.0 ! ! A23 A(1,6,7) 109.8642 -DE/DX = 0.0 ! ! A24 A(1,6,8) 110.2375 -DE/DX = 0.0 ! ! A25 A(5,6,7) 110.8797 -DE/DX = 0.0 ! ! A26 A(5,6,8) 111.8676 -DE/DX = 0.0 ! ! A27 A(7,6,8) 107.7909 -DE/DX = 0.0 ! ! A28 A(4,11,12) 108.4925 -DE/DX = 0.0 ! ! A29 A(4,11,13) 110.934 -DE/DX = 0.0 ! ! A30 A(4,11,14) 111.6805 -DE/DX = 0.0 ! ! A31 A(12,11,13) 108.3784 -DE/DX = 0.0 ! ! A32 A(12,11,14) 108.308 -DE/DX = 0.0 ! ! A33 A(13,11,14) 108.9549 -DE/DX = 0.0 ! ! A34 A(4,15,16) 108.0735 -DE/DX = 0.0 ! ! A35 A(4,15,17) 111.8417 -DE/DX = 0.0 ! ! A36 A(4,15,18) 111.7513 -DE/DX = 0.0 ! ! A37 A(16,15,17) 107.6861 -DE/DX = 0.0 ! ! A38 A(16,15,18) 107.6918 -DE/DX = 0.0 ! ! A39 A(17,15,18) 109.6126 -DE/DX = 0.0 ! ! A40 A(1,19,20) 111.4399 -DE/DX = 0.0 ! ! A41 A(1,19,21) 108.3815 -DE/DX = 0.0 ! ! A42 A(1,19,22) 111.0464 -DE/DX = 0.0 ! ! A43 A(20,19,21) 108.0876 -DE/DX = 0.0 ! ! A44 A(20,19,22) 109.3273 -DE/DX = 0.0 ! ! A45 A(21,19,22) 108.4608 -DE/DX = 0.0 ! ! A46 A(1,23,24) 111.3619 -DE/DX = 0.0 ! ! A47 A(1,23,25) 112.4698 -DE/DX = 0.0 ! ! A48 A(1,23,26) 108.2574 -DE/DX = 0.0 ! ! A49 A(24,23,25) 109.1142 -DE/DX = 0.0 ! ! A50 A(24,23,26) 107.4667 -DE/DX = 0.0 ! ! A51 A(25,23,26) 107.9872 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 148.2333 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) 19.6721 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) -92.4133 -DE/DX = 0.0 ! ! D4 D(19,1,2,4) 139.0255 -DE/DX = 0.0 ! ! D5 D(23,1,2,3) 28.8966 -DE/DX = 0.0 ! ! D6 D(23,1,2,4) -99.6646 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -35.229 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 84.75 -DE/DX = 0.0 ! ! D9 D(2,1,6,8) -156.6008 -DE/DX = 0.0 ! ! D10 D(19,1,6,5) -147.1166 -DE/DX = 0.0 ! ! D11 D(19,1,6,7) -27.1376 -DE/DX = 0.0 ! ! D12 D(19,1,6,8) 91.5116 -DE/DX = 0.0 ! ! D13 D(23,1,6,5) 79.0205 -DE/DX = 0.0 ! ! D14 D(23,1,6,7) -161.0006 -DE/DX = 0.0 ! ! D15 D(23,1,6,8) -42.3514 -DE/DX = 0.0 ! ! D16 D(2,1,19,20) 66.9788 -DE/DX = 0.0 ! ! D17 D(2,1,19,21) -174.2065 -DE/DX = 0.0 ! ! D18 D(2,1,19,22) -55.1681 -DE/DX = 0.0 ! ! D19 D(6,1,19,20) 175.0202 -DE/DX = 0.0 ! ! D20 D(6,1,19,21) -66.1651 -DE/DX = 0.0 ! ! D21 D(6,1,19,22) 52.8734 -DE/DX = 0.0 ! ! D22 D(23,1,19,20) -50.6249 -DE/DX = 0.0 ! ! D23 D(23,1,19,21) 68.1898 -DE/DX = 0.0 ! ! D24 D(23,1,19,22) -172.7717 -DE/DX = 0.0 ! ! D25 D(2,1,23,24) -60.0723 -DE/DX = 0.0 ! ! D26 D(2,1,23,25) 62.7656 -DE/DX = 0.0 ! ! D27 D(2,1,23,26) -178.0034 -DE/DX = 0.0 ! ! D28 D(6,1,23,24) -169.0985 -DE/DX = 0.0 ! ! D29 D(6,1,23,25) -46.2606 -DE/DX = 0.0 ! ! D30 D(6,1,23,26) 72.9704 -DE/DX = 0.0 ! ! D31 D(19,1,23,24) 56.2014 -DE/DX = 0.0 ! ! D32 D(19,1,23,25) 179.0393 -DE/DX = 0.0 ! ! D33 D(19,1,23,26) -61.7297 -DE/DX = 0.0 ! ! D34 D(1,2,4,5) 3.2733 -DE/DX = 0.0 ! ! D35 D(1,2,4,11) -115.4917 -DE/DX = 0.0 ! ! D36 D(1,2,4,15) 123.9127 -DE/DX = 0.0 ! ! D37 D(3,2,4,5) -125.3317 -DE/DX = 0.0 ! ! D38 D(3,2,4,11) 115.9032 -DE/DX = 0.0 ! ! D39 D(3,2,4,15) -4.6924 -DE/DX = 0.0 ! ! D40 D(2,4,5,6) -25.4839 -DE/DX = 0.0 ! ! D41 D(2,4,5,9) -146.6393 -DE/DX = 0.0 ! ! D42 D(2,4,5,10) 94.7247 -DE/DX = 0.0 ! ! D43 D(11,4,5,6) 85.5802 -DE/DX = 0.0 ! ! D44 D(11,4,5,9) -35.5753 -DE/DX = 0.0 ! ! D45 D(11,4,5,10) -154.2113 -DE/DX = 0.0 ! ! D46 D(15,4,5,6) -140.3415 -DE/DX = 0.0 ! ! D47 D(15,4,5,9) 98.5031 -DE/DX = 0.0 ! ! D48 D(15,4,5,10) -20.1329 -DE/DX = 0.0 ! ! D49 D(2,4,11,12) -179.0285 -DE/DX = 0.0 ! ! D50 D(2,4,11,13) -60.0884 -DE/DX = 0.0 ! ! D51 D(2,4,11,14) 61.67 -DE/DX = 0.0 ! ! D52 D(5,4,11,12) 72.1737 -DE/DX = 0.0 ! ! D53 D(5,4,11,13) -168.8862 -DE/DX = 0.0 ! ! D54 D(5,4,11,14) -47.1278 -DE/DX = 0.0 ! ! D55 D(15,4,11,12) -62.6661 -DE/DX = 0.0 ! ! D56 D(15,4,11,13) 56.2741 -DE/DX = 0.0 ! ! D57 D(15,4,11,14) 178.0324 -DE/DX = 0.0 ! ! D58 D(2,4,15,16) -177.3407 -DE/DX = 0.0 ! ! D59 D(2,4,15,17) -58.9757 -DE/DX = 0.0 ! ! D60 D(2,4,15,18) 64.3405 -DE/DX = 0.0 ! ! D61 D(5,4,15,16) -66.4436 -DE/DX = 0.0 ! ! D62 D(5,4,15,17) 51.9213 -DE/DX = 0.0 ! ! D63 D(5,4,15,18) 175.2375 -DE/DX = 0.0 ! ! D64 D(11,4,15,16) 68.0813 -DE/DX = 0.0 ! ! D65 D(11,4,15,17) -173.5538 -DE/DX = 0.0 ! ! D66 D(11,4,15,18) -50.2376 -DE/DX = 0.0 ! ! D67 D(4,5,6,1) 40.6135 -DE/DX = 0.0 ! ! D68 D(4,5,6,7) -78.703 -DE/DX = 0.0 ! ! D69 D(4,5,6,8) 160.9347 -DE/DX = 0.0 ! ! D70 D(9,5,6,1) 160.8202 -DE/DX = 0.0 ! ! D71 D(9,5,6,7) 41.5038 -DE/DX = 0.0 ! ! D72 D(9,5,6,8) -78.8586 -DE/DX = 0.0 ! ! D73 D(10,5,6,1) -79.1613 -DE/DX = 0.0 ! ! D74 D(10,5,6,7) 161.5222 -DE/DX = 0.0 ! ! D75 D(10,5,6,8) 41.1598 -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 0.667213D+00 0.169589D+01 0.565686D+01 x 0.445248D+00 0.113171D+01 0.377497D+01 y -0.426378D+00 -0.108375D+01 -0.361499D+01 z 0.255203D+00 0.648661D+00 0.216370D+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 0.106603D+03 0.157969D+02 0.175765D+02 aniso 0.154826D+02 0.229428D+01 0.255273D+01 xx 0.106162D+03 0.157315D+02 0.175037D+02 yx -0.538847D+00 -0.798489D-01 -0.888439D-01 yy 0.101626D+03 0.150593D+02 0.167558D+02 zx -0.697692D+01 -0.103387D+01 -0.115034D+01 zy -0.194149D+01 -0.287700D+00 -0.320109D+00 zz 0.112022D+03 0.165999D+02 0.184699D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.06814219 -0.02772786 -0.08204348 8 -1.83653945 1.99804980 0.89129314 1 -1.71019448 2.27402611 2.71577564 6 -4.62027153 1.46530340 0.01255711 6 -4.26284872 -1.05092675 -1.37997021 6 -1.49670621 -1.11312054 -2.25983864 1 -1.23659183 0.04129553 -3.95542127 1 -0.87286356 -3.03149750 -2.70086020 1 -5.57165982 -1.17558708 -2.97249647 1 -4.66703083 -2.63188136 -0.11111061 6 -5.26093747 3.68585198 -1.69219377 1 -7.20634630 3.46131079 -2.35893061 1 -5.12782969 5.47116073 -0.66043668 1 -4.01592068 3.76797111 -3.33890925 6 -6.24698875 1.33060444 2.37189026 1 -8.17931614 0.86999296 1.79376616 1 -5.60754964 -0.15179795 3.66349210 1 -6.30391983 3.14216140 3.36801825 6 2.40423395 1.43630310 -0.87213918 1 3.34280108 2.29822188 0.75642995 1 3.73250847 0.11825687 -1.75587355 1 1.93012799 2.90519442 -2.24417449 6 0.55548752 -1.87577292 2.06693386 1 1.35614620 -0.91804039 3.71796892 1 -1.15040255 -2.89265146 2.63598606 1 1.94337548 -3.26709273 1.42276962 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.667213D+00 0.169589D+01 0.565686D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.667213D+00 0.169589D+01 0.565686D+01 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 0.106603D+03 0.157969D+02 0.175765D+02 aniso 0.154826D+02 0.229428D+01 0.255273D+01 xx 0.115226D+03 0.170747D+02 0.189982D+02 yx -0.484960D+01 -0.718637D+00 -0.799591D+00 yy 0.101569D+03 0.150510D+02 0.167465D+02 zx -0.238075D+00 -0.352791D-01 -0.392533D-01 zy -0.201113D+00 -0.298019D-01 -0.331591D-01 zz 0.103014D+03 0.152650D+02 0.169846D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-31G(d)\C8H17O1(1+)\BESSELMAN\24-Dec -2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq\\C8H17O(+1) tertiary cation\\1,1\C,-0.0090543735,0.0285288263, -0.0500459947\O,-0.0179120418,0.1438070845,1.5046218145\H,0.7167443686 ,-0.3496492741,1.922616804\C,-1.4137666938,-0.2120700191,2.1296315938\ C,-2.1880307442,-0.621026024,0.8706506488\C,-1.5166213353,0.1048525044 ,-0.3052884794\H,-1.8336410601,1.1511410632,-0.3499525352\H,-1.7617175 132,-0.359466779,-1.2635864618\H,-3.2402509199,-0.3426070172,0.9683432 066\H,-2.1430062566,-1.705567264,0.735577148\C,-1.8831247214,1.0878025 059,2.761738957\H,-2.8530823904,0.9119939991,3.2378437581\H,-1.1796075 438,1.4262971162,3.5273013031\H,-2.0046170574,1.8785152055,2.016547837 1\C,-1.1861319018,-1.3256780749,3.1360707803\H,-2.1586392943,-1.617338 9007,3.5456604394\H,-0.742620988,-2.2108104246,2.6703902275\H,-0.55908 28379,-0.996368454,3.9704069436\C,0.7889186173,1.2229221411,-0.5398294 37\H,1.8413973353,1.146774403,-0.2501642309\H,0.7381736887,1.24714101, -1.6334807877\H,0.3741069261,2.157204524,-0.1533827098\C,0.6229803253, -1.307701244,-0.412128193\H,1.6495618489,-1.3782321008,-0.0368145764\H ,0.0460057794,-2.1577490107,-0.0384178458\H,0.6662594984,-1.3820873412 ,-1.5031194773\\Version=ES64L-G16RevC.01\State=1-A\HF=-390.1449522\RMS D=1.649e-09\RMSF=1.327e-05\ZeroPoint=0.2418593\Thermal=0.2523479\ETot= -389.8926043\HTot=-389.8916601\GTot=-389.9371797\Dipole=0.4452478,-0.4 263785,0.2552028\DipoleDeriv=0.4287883,0.0440978,-0.0522381,-0.0134667 ,0.5612165,0.0753902,-0.3561886,-0.029276,1.3647096,-1.0817163,-0.0939 521,0.3731973,-0.0796373,-0.5027586,0.0197407,0.3904217,0.0064863,-1.4 090839,0.3931099,0.0224618,0.0868022,0.0115215,0.3741283,0.0111858,0.0 981547,0.0107543,0.3320133,1.1019049,-0.0117889,-0.5996817,0.0229563,0 .531027,-0.0579887,-0.3231696,-0.0639113,0.7611727,-0.032613,-0.037522 7,0.0684074,0.0430647,0.0848937,0.0490196,-0.0605474,0.025984,-0.06658 82,-0.016502,-0.0348945,-0.0655255,-0.0571189,0.0787213,-0.0659871,0.0 639835,0.0373382,-0.0216005,0.0116282,0.0325895,0.0210114,0.0542751,-0 .1253802,0.0315445,0.0323491,-0.007281,0.0764832,0.0928592,-0.0108495, 0.0126231,-0.0161007,0.0664228,-0.0578883,-0.0239113,-0.0423521,-0.071 9285,-0.0731186,0.0229659,0.0308839,0.0424543,0.0827553,-0.0031559,0.0 635422,0.0083341,0.0726528,0.0871595,0.0438824,0.0017791,-0.0040812,-0 .1377988,-0.0205232,-0.0005147,-0.0113719,0.0102257,-0.0198118,0.01801 03,0.0666479,0.0605302,-0.0741367,-0.0319818,0.0524444,-0.0251771,-0.0 121298,-0.0440681,-0.0323604,0.0825118,-0.0464107,0.0599091,-0.007406, 0.0682795,-0.0005823,0.057952,-0.0011753,-0.0327487,-0.114103,0.004537 6,0.0427776,-0.0520686,-0.0835635,-0.0603941,-0.0145434,0.0974165,0.01 34486,-0.0140774,0.0273483,-0.0379931,0.0735063,-0.0198306,0.1154323,- 0.0268657,-0.0646398,0.0130543,0.0749024,-0.0329845,-0.0601581,0.09070 48,0.0862781,0.0725522,-0.0523535,-0.0394549,-0.0248996,0.0465816,-0.0 144443,0.0975526,0.0391023,0.0396093,0.0267988,0.0709303,0.0585844,0.0 902415,0.0099729,0.0726466,-0.0510463,-0.0484108,0.0469211,-0.0861691, 0.0080935,0.029082,-0.0186812,-0.1267461,-0.0632043,0.0293805,-0.03967 11,-0.0821217,-0.0174674,-0.0319239,0.0341174,-0.0432594,0.0559933,-0. 0324141,-0.0517627,0.0437411,0.0414381,0.0209777,-0.0618529,-0.1109216 ,-0.0111989,-0.0288194,0.0148492,0.0474103,0.0441069,-0.0708686,0.0128 637,0.0810689,0.0834049,-0.0224956,-0.0116923,-0.0370203,0.07619,-0.00 30575,-0.0021622,-0.0015302,-0.0822068,0.0250491,0.0681841,0.0487011,0 .0349743,-0.07852,-0.0392338,0.036997,-0.0723334,0.0750325,0.0166632,0 .0526766,0.0497815,0.0450133,-0.1034036,-0.0689653,0.0495386,0.0088794 ,-0.1197264,-0.0876489,0.0255836,-0.0637724,-0.0047551,0.051029,-0.036 1788,-0.1011509,-0.0029885,0.0630964,0.0142948,-0.0865321,0.0519629,-0 .063853,-0.0529862,0.0494471,0.0405763,0.0789374,0.0748935,0.097608,0. 0139872,-0.0051039,0.0313199,0.0925303,0.0050273,0.0134955,-0.0045041, -0.0775209\Polar=106.1617482,-0.5388471,101.6255205,-6.9769166,-1.9414 938,112.021723\Quadrupole=0.9500514,-3.4843971,2.5343456,-0.7191841,-1 .9039643,-1.1106393\PG=C01 [X(C8H17O1)]\NImag=0\\0.53530992,0.00023626 ,0.52329461,-0.02487171,-0.01962661,0.28993079,-0.08454616,0.00602956, -0.01972924,0.49608759,0.01019491,-0.05129967,0.00418659,-0.17574931,0 .23387861,0.00540648,-0.02216572,-0.02353361,0.12753694,-0.11106988,0. 33369017,0.00433066,-0.00216905,-0.00631951,-0.27822538,0.16394800,-0. 12049305,0.29190161,-0.00653204,0.00155195,-0.00169117,0.19279761,-0.1 3343408,0.11660021,-0.17282410,0.13094629,-0.02223176,0.01615110,-0.00 620946,-0.11661507,0.09829217,-0.12475804,0.12991345,-0.10409268,0.128 51111,0.00887364,-0.00109730,0.05041848,-0.03822550,0.01478853,-0.0411 0778,-0.01432411,-0.00613050,0.00173109,0.31772796,0.00473861,-0.00307 982,0.00946672,-0.00386055,-0.05004969,0.00799557,0.01370373,0.0031934 3,-0.01042098,-0.05557912,0.51126388,0.01338997,0.00645925,-0.01939783 ,-0.02024586,0.00362798,-0.06169482,-0.00951106,-0.00890774,0.00985714 ,0.07485795,0.00756305,0.50739074,-0.02684456,-0.01773490,0.01844913,- 0.04391533,-0.01239955,-0.00977161,-0.00247925,-0.00351566,0.00204730, -0.09105535,-0.00852484,-0.03608797,0.59808345,-0.00725524,0.00190916, -0.00320714,-0.00491913,0.00067585,-0.00042429,-0.00012485,-0.00036873 ,0.00031216,-0.01391365,-0.09474246,-0.02861254,-0.03281407,0.59359656 ,0.01005190,0.00049836,0.00073465,-0.00109542,0.00198854,0.00352518,-0 .00025278,0.00006934,-0.00155654,-0.04355814,-0.02355846,-0.13968319,- 0.01728367,0.02528620,0.42090034,-0.17166614,0.00815442,-0.01904572,-0 .01054652,0.00041632,-0.01781361,-0.00102559,-0.00157405,-0.00023359,0 .00560387,0.00650299,-0.00564513,-0.09201255,-0.01763172,0.03507078,0. 44821133,0.01528609,-0.08562114,0.00226343,-0.00704843,0.00321591,-0.0 0590722,-0.00014627,-0.00079054,-0.00130860,0.00735395,0.00707521,-0.0 0047642,-0.02025034,-0.10747187,0.03491343,-0.03250232,0.59618811,-0.0 0795539,-0.00056173,-0.06878431,-0.03111404,0.00621850,-0.03484366,0.0 0156675,-0.00199385,-0.00610286,-0.00041117,0.01179833,-0.03471573,0.0 3162111,0.03691209,-0.13103299,0.04770494,0.04728106,0.57528995,-0.012 94318,0.03356554,0.00159550,0.00071881,-0.00020225,-0.00042528,-0.0000 5387,-0.00009712,0.00009482,-0.00059957,-0.00000005,-0.00018036,0.0033 4424,-0.01772036,0.00062140,-0.07088590,0.07154532,-0.00463994,0.08250 857,-0.00017411,-0.00070460,-0.00119428,0.00050374,0.00007267,0.000541 98,0.00004075,0.00005284,0.00008549,-0.00028438,-0.00062164,-0.0005035 4,0.00197602,-0.01419211,0.00091860,0.07485291,-0.29435897,0.00687769, -0.07841728,0.31719802,-0.00186412,0.00529041,-0.00102135,-0.00040141, -0.00038610,0.00017237,-0.00004367,-0.00010397,-0.00001035,-0.00001248 ,0.00084928,0.00081287,-0.00607384,0.02510917,-0.00085558,-0.00407555, 0.00639812,-0.05290513,0.00086447,-0.01009302,0.05355594,-0.00435547,- 0.01429043,-0.02608436,-0.00517911,0.00100080,-0.00493275,0.00053697,- 0.00068473,-0.00138339,-0.00441530,-0.00218251,0.00238928,0.00477540,0 .00789406,0.01501444,-0.06285892,-0.02476944,-0.05337783,0.00267888,0. 00392719,0.00916323,0.06671267,0.00017189,-0.00057277,0.00138872,0.000 70711,-0.00013348,0.00285137,0.00009530,0.00020618,0.00037374,-0.00111 168,-0.00130960,0.00254761,0.00466114,0.00650032,0.01594801,-0.0263415 8,-0.10073928,-0.10832470,-0.00763887,-0.01234262,-0.02746269,0.028076 43,0.10610276,-0.00025676,-0.00076750,-0.00382828,-0.00012623,0.000406 71,-0.00001605,0.00005799,-0.00026082,0.00006792,0.00250907,0.00250772 ,-0.00138713,-0.00580456,-0.00914989,-0.01959122,-0.05549192,-0.104793 85,-0.25597210,0.00100699,0.00050388,0.00272155,0.05890395,0.11199767, 0.27685762,0.00047987,-0.00103635,0.00048659,-0.00213160,-0.00005787,- 0.00089377,-0.00010154,-0.00048822,0.00025015,-0.01341163,0.00378682,0 .00239832,-0.30101715,0.06916197,0.02116035,-0.01010513,0.00228855,0.0 0079664,0.00085301,-0.00006273,-0.00036594,0.00000298,-0.00005166,0.00 022265,0.32444778,-0.00152375,-0.00142612,0.00146690,-0.00426328,-0.00 051590,-0.00002670,-0.00044702,-0.00049204,0.00023231,-0.00716780,0.00 139726,0.00175000,0.07360493,-0.06842071,-0.00912289,-0.01657408,0.002 94504,0.00152340,-0.00018186,0.00094833,-0.00068652,0.00030933,0.00013 833,-0.00007046,-0.07416829,0.07189662,0.00043152,0.00256251,-0.006323 55,-0.00549169,-0.00103711,-0.00176151,-0.00035672,-0.00064143,0.00054 908,-0.02420659,0.00838807,0.00285445,0.02294510,-0.00864220,-0.049231 01,0.02638319,-0.00692134,-0.00133999,-0.00088210,-0.00031829,0.001488 97,-0.00039839,-0.00040326,0.00015295,-0.02405010,0.00807543,0.0534460 5,0.00051143,-0.00060782,-0.00059648,-0.00042031,0.00090125,0.00001094 ,-0.00025697,-0.00028601,-0.00004943,0.00108177,-0.01766901,-0.0033365 0,-0.05441648,0.01483655,0.00168904,0.00096753,-0.01386705,-0.00160764 ,-0.00057737,-0.00105612,0.00165514,0.00079676,0.00058906,-0.00046229, 0.00047642,0.03177641,0.00393155,0.05343117,0.00072039,-0.00060337,-0. 00008950,-0.00088635,0.00025798,-0.00006706,-0.00010848,-0.00026611,-0 .00001992,0.00204323,-0.00740590,-0.00174931,0.01303062,-0.31195042,-0 .03459145,0.00114851,-0.01411929,0.00016530,-0.00177081,0.00015366,0.0 0199968,0.00012294,0.00111485,-0.00012479,0.00068763,-0.00726317,-0.00 101633,-0.01473478,0.33675679,-0.00076864,0.00026524,-0.00021211,-0.00 024409,0.00029302,0.00025537,-0.00018989,-0.00022472,0.00023890,0.0029 4114,-0.02897086,-0.00708976,0.00100900,-0.03223323,-0.05169865,-0.002 66394,0.02865369,0.00127558,0.00369497,0.00271030,-0.00353761,-0.00090 509,-0.00026940,0.00136087,0.00012558,-0.00264164,-0.00022129,-0.00066 919,0.03534275,0.06274366,-0.00326688,0.00075932,-0.00425353,-0.031372 00,0.02074196,0.02481414,-0.00249374,0.00073871,0.00333375,-0.07493232 ,0.02393882,0.00138705,0.00792147,-0.01559270,-0.00584844,-0.00025141, -0.00067893,-0.00020338,0.00013988,0.00038246,0.00001726,0.00024192,0. 00031253,-0.00012901,0.00068049,-0.00026144,-0.00002760,-0.00077296,-0 .00156392,-0.00423448,0.57805648,-0.00108980,-0.00002281,-0.00186403,- 0.00305204,0.00646038,0.00330346,-0.00102153,-0.00010050,0.00121530,0. 03433080,-0.17517273,-0.04102066,-0.00075961,-0.00878756,-0.00842871,- 0.00002231,0.00059288,-0.00024097,0.00013473,-0.00030859,0.00029115,0. 00000892,-0.00014823,0.00014141,0.00083602,0.00046574,0.00018414,0.000 32425,0.00082921,-0.00055587,0.03325061,0.52450180,0.00100154,-0.00051 052,0.00079022,0.01603753,-0.00930471,-0.00983572,0.00096998,0.0000491 9,-0.00118063,0.00495358,-0.03768583,-0.10041326,0.00464177,-0.0250550 3,-0.01229429,0.00020383,-0.00038896,0.00022293,0.00001229,-0.00004978 ,-0.00055320,-0.00004977,0.00018190,-0.00000673,0.00131125,-0.00055561 ,0.00103364,-0.00162479,-0.00072561,-0.00387218,0.02432816,-0.04411108 ,0.57646773,-0.00027889,0.00032884,-0.00122248,-0.00038514,0.00142002, 0.00180072,0.00008870,0.00000281,0.00033206,-0.01022124,-0.00290836,0. 00336968,-0.00029186,0.00013373,-0.00062957,0.00011386,-0.00009618,-0. 00005835,-0.00000931,-0.00004864,-0.00001603,0.00006780,-0.00000637,-0 .00003113,0.00034329,-0.00023882,-0.00009818,0.00014971,0.00005937,0.0 0005476,-0.26008637,-0.03842556,0.10461763,0.28086050,0.00092983,-0.00 012781,0.00139557,0.00539170,-0.00313334,-0.00448435,0.00049069,0.0000 9108,-0.00092965,0.02244032,0.00568609,-0.01031760,-0.00008604,0.00053 058,0.00029307,0.00012612,-0.00011492,0.00035086,-0.00007446,0.0001039 3,-0.00004882,-0.00010099,0.00005282,0.00000349,-0.00018534,-0.0001238 6,-0.00022763,-0.00022202,0.00004556,0.00018481,-0.04080112,-0.0571041 6,0.01918925,0.04230841,0.05919169,0.00010066,0.00005944,0.00077396,0. 00231127,-0.00201478,-0.00022048,0.00018613,-0.00022022,-0.00077128,0. 01104800,0.00338871,-0.00747443,0.00010262,0.00032561,0.00040926,-0.00 005893,0.00013471,-0.00015329,0.00001323,-0.00018341,0.00010750,0.0000 4626,-0.00011228,-0.00000700,-0.00043577,-0.00030024,-0.00046235,-0.00 028856,0.00002008,0.00008297,0.10381954,0.01834927,-0.09847088,-0.1150 0853,-0.01970300,0.10324686,0.00012778,-0.00000753,0.00031254,0.001766 22,-0.00004348,-0.00043639,0.00003728,0.00016218,-0.00009989,0.0057088 1,0.00544609,0.01080400,-0.00044354,0.00223926,0.00057518,0.00007408,- 0.00010666,-0.00003710,-0.00002597,-0.00000495,0.00002224,0.00001505,- 0.00003997,-0.00000716,0.00028142,0.00003881,0.00007212,0.00039866,0.0 0013074,0.00054614,-0.16408766,-0.05469468,-0.12555786,-0.01667191,-0. 00807897,-0.02091572,0.17426411,-0.00025028,0.00020890,-0.00033449,-0. 00023259,0.00063474,0.00174494,0.00009000,-0.00004678,-0.00027234,-0.0 2071117,-0.00960168,-0.02083745,0.00258753,-0.00418325,-0.00086449,-0. 00017336,-0.00053293,-0.00007782,0.00004575,0.00014591,-0.00017706,0.0 0013087,0.00020115,-0.00018325,0.00020543,0.00005380,0.00030096,-0.000 43577,-0.00029531,-0.00146118,-0.05085407,-0.07493803,-0.05540924,-0.0 0263798,-0.00211140,-0.00294581,0.05590572,0.08026972,-0.00035030,0.00 022786,-0.00050100,-0.00053868,0.00050064,0.00127132,0.00003241,-0.000 16534,-0.00017200,-0.00789791,-0.00500056,-0.01205710,0.00129198,-0.00 275750,0.00067911,-0.00018360,0.00003377,0.00023486,0.00005736,-0.0000 3753,0.00014245,0.00004729,-0.00002421,-0.00002514,0.00009415,0.000180 42,0.00020416,-0.00024501,-0.00024810,-0.00080908,-0.12377568,-0.05646 064,-0.18111133,0.00933742,0.00526875,0.01216652,0.13515803,0.06447137 ,0.19325763,-0.00003489,0.00025692,0.00040429,0.00117157,-0.00030937,- 0.00100625,0.00011044,-0.00012482,-0.00026430,-0.00422945,0.00899790,- 0.00713484,0.00012814,-0.00065186,-0.00009508,0.00006729,0.00006487,-0 .00008025,0.00012960,-0.00002654,0.00030877,-0.00000572,-0.00012503,0. 00000863,-0.00012663,-0.00012239,0.00002770,-0.00013756,0.00003102,-0. 00004387,-0.05155576,0.01951548,-0.02092938,0.00524782,-0.02164977,0.0 1974253,-0.00178885,0.01623976,-0.01362452,0.05068544,0.00045854,-0.00 005300,0.00014828,-0.00097939,0.00136779,-0.00062401,-0.00018117,0.000 14003,0.00024036,0.00161022,-0.02127773,0.02124394,0.00036974,0.001086 08,0.00098244,0.00023525,-0.00051555,0.00004445,-0.00007479,0.00076454 ,-0.00028250,-0.00009800,0.00031929,-0.00004825,-0.00039954,-0.0001298 9,-0.00021764,-0.00004019,0.00018033,0.00017455,0.02096586,-0.18852406 ,0.13167710,0.00018654,-0.00281252,0.00218143,-0.00037760,0.00900455,- 0.00747998,-0.02416528,0.20474727,0.00015516,-0.00017131,-0.00008327,- 0.00103005,0.00027934,0.00089660,-0.00009315,0.00000281,0.00011561,0.0 0225089,-0.01296360,0.01160755,-0.00007927,0.00040833,0.00054418,0.000 21308,-0.00056024,-0.00020042,0.00004272,-0.00005995,-0.00112173,-0.00 007058,0.00013316,0.00002306,-0.00021158,0.00019762,0.00004566,0.00010 525,0.00019220,0.00018827,-0.02131151,0.13538674,-0.18042658,-0.002478 51,0.00880144,-0.00925809,-0.00052231,0.01593918,-0.01429637,0.0211064 3,-0.14472409,0.19275435,-0.00365574,-0.00340422,-0.00645036,-0.013709 25,-0.02633301,0.03615472,0.00360895,-0.00010884,0.00077906,-0.0797776 1,0.02676904,-0.02869704,0.00200835,0.01300099,-0.01367182,-0.00304721 ,-0.00101079,-0.00216885,0.00017500,0.00013709,-0.00002182,0.00089465, 0.00047292,-0.00071718,-0.00032050,0.00028528,0.00005400,0.00069969,0. 00078512,0.00069926,0.00138034,0.01013918,-0.00930512,0.00034254,-0.00 068576,0.00005673,0.00031667,-0.00077738,0.00031333,-0.00010675,0.0023 5884,0.00115083,0.58581274,-0.00109024,-0.00058997,-0.00162266,-0.0061 9085,-0.00756291,0.00971685,0.00012624,0.00165338,0.00026926,0.0177383 5,-0.14515716,0.05350687,0.00215250,0.00775971,-0.00351196,-0.00093862 ,-0.00062754,-0.00230754,0.00007850,0.00010184,-0.00009001,0.00048700, 0.00031556,-0.00062376,-0.00070526,-0.00019544,-0.00053839,-0.00073613 ,0.00094109,-0.00145429,0.00770664,-0.02746542,0.01807640,-0.00068887, 0.00048885,0.00090208,-0.00043586,0.00139179,0.00128392,0.00161998,-0. 00360414,-0.00219742,0.00129531,0.53888766,0.00044900,0.00118835,0.001 19580,0.00645987,0.01174434,-0.01516260,-0.00034126,0.00073065,0.00140 158,-0.01665198,0.05165355,-0.12926882,-0.00533487,0.01678062,-0.02108 633,-0.00216639,-0.00093953,-0.00262413,0.00001640,0.00018485,-0.00013 534,0.00035364,0.00051992,-0.00074636,-0.00036020,0.00004554,-0.000791 63,0.00039659,0.00186054,0.00092050,-0.00088963,-0.00782647,0.01258074 ,-0.00000815,0.00072356,0.00008300,0.00031286,-0.00078806,0.00014762,0 .00144649,-0.00422213,-0.00111721,-0.00138844,0.06031502,0.54515880,0. 00039457,0.00013744,-0.00016583,0.00247380,0.00153691,-0.00200993,0.00 032548,0.00044664,-0.00054246,0.00269658,0.00015723,-0.00053078,0.0002 0807,0.00002831,-0.00030923,-0.00000255,0.00000112,0.00036082,0.000015 48,0.00000016,-0.00003188,-0.00002246,-0.00001566,0.00001952,0.0000873 0,-0.00004016,-0.00001063,0.00001168,-0.00005417,0.00017925,-0.0003802 8,0.00036879,0.00035238,0.00044395,0.00044094,-0.00044537,0.00006443,0 .00006400,0.00003698,0.00021574,-0.00015633,-0.00005942,-0.26352493,-0 .06422395,0.09056755,0.28290003,-0.00072209,-0.00075673,-0.00154026,-0 .00163897,-0.00236550,0.00543572,0.00074264,-0.00067140,0.00028027,-0. 02175787,-0.00614016,0.00677796,0.00021828,0.00054769,-0.00074781,-0.0 0022991,-0.00013754,-0.00012985,0.00001588,0.00001012,-0.00000442,0.00 010895,0.00003376,-0.00005007,0.00017288,0.00004576,0.00021937,0.00012 258,0.00008776,0.00000963,0.00030813,0.00054498,-0.00073384,0.00045161 ,-0.00086410,0.00029272,-0.00000023,-0.00005047,0.00014410,0.00024519, 0.00034434,-0.00000881,-0.06274015,-0.06568851,0.02766444,0.06893429,0 .06932492,0.00063858,0.00056815,0.00149601,0.00173086,0.00407915,-0.00 419688,-0.00091529,-0.00002383,-0.00085767,0.01998349,0.00387740,-0.00 862229,-0.00059307,-0.00029360,0.00097166,0.00033963,-0.00009423,0.000 30507,-0.00005547,-0.00003988,0.00005286,-0.00010893,-0.00004387,0.000 06819,-0.00017090,0.00007340,-0.00031742,0.00002102,-0.00026539,-0.000 24354,0.00021010,-0.00084149,0.00038171,-0.00035688,0.00026974,0.00024 392,-0.00007270,-0.00001414,0.00006542,-0.00023905,-0.00018597,-0.0001 0357,0.08900455,0.02795620,-0.08376939,-0.09823474,-0.03217985,0.08945 245,0.00016239,-0.00003269,0.00053930,0.00110106,-0.00030556,-0.001135 24,-0.00047127,-0.00102540,0.00015848,-0.00426935,0.00030032,0.0036482 6,0.00001747,0.00072479,0.00058907,0.00008824,-0.00028852,-0.00011949, -0.00006489,-0.00003508,0.00007520,-0.00000571,0.00002288,-0.00003921, 0.00006769,-0.00007374,-0.00004939,-0.00008082,-0.00032664,-0.00063058 ,0.00060727,0.00036043,-0.00098412,0.00027674,-0.00028102,-0.00019241, 0.00002633,0.00028254,0.00019552,0.00041463,0.00035267,0.00023063,-0.0 9354097,0.08899645,0.04466446,-0.01049050,0.02420516,0.01181868,0.0969 2622,-0.00004145,-0.00011999,0.00045128,0.00032282,0.00218020,-0.00135 524,-0.00114623,-0.00211999,0.00062492,0.01026254,-0.02133672,-0.01099 585,-0.00150072,0.00040466,-0.00101849,0.00005644,0.00020165,0.0000640 8,0.00001760,0.00006852,-0.00010105,-0.00007275,-0.00002088,0.00005479 ,-0.00008142,0.00025883,-0.00023333,0.00020159,0.00089430,0.00053534,0 .00011801,-0.00242220,0.00496754,0.00005172,0.00032755,-0.00008528,-0. 00013085,0.00032516,0.00005319,0.00062471,-0.00118172,-0.00069276,0.08 813590,-0.22230401,-0.09402321,-0.00345056,0.00886553,0.00420441,-0.09 647584,0.24236139,-0.00009462,0.00026612,-0.00024313,-0.00117411,-0.00 103792,0.00155571,0.00041638,0.00029775,0.00027029,-0.01090257,0.02039 574,0.00937361,0.00026491,0.00102772,0.00142251,0.00000001,-0.00010101 ,0.00002108,-0.00002390,-0.00004481,0.00006750,0.00001072,-0.00000709, 0.00000636,0.00010169,-0.00003164,0.00006390,-0.00018261,-0.00044035,- 0.00015146,-0.00018623,0.00274454,-0.00304626,-0.00008646,-0.00013526, -0.00010004,0.00011593,0.00018230,0.00000197,-0.00028773,0.00117741,0. 00069358,0.04769687,-0.09651949,-0.10298866,0.00378107,-0.01004488,-0. 00556095,-0.05188388,0.09987668,0.10906821,-0.00011869,0.00013663,0.00 037007,0.00129933,0.00067112,-0.00007217,0.00022357,-0.00004804,0.0001 7237,-0.00397530,-0.00261317,-0.00037764,0.00179713,0.00094971,-0.0002 4162,-0.00027735,-0.00032253,-0.00012098,0.00003608,0.00003906,-0.0000 3499,0.00009589,0.00006562,-0.00009100,0.00001453,-0.00007940,0.000255 73,0.00000391,-0.00012862,0.00007593,-0.00011000,-0.00029958,-0.000065 29,-0.00002345,0.00010171,-0.00006774,-0.00008247,0.00045720,-0.000045 48,0.00010394,0.00006643,0.00020386,-0.13770829,-0.04544632,-0.1178139 1,-0.01541983,-0.00848823,-0.02296090,0.00944647,0.00329764,0.01178735 ,0.14463113,0.00032957,0.00006738,0.00040764,0.00106772,0.00096266,-0. 00124087,-0.00028369,0.00053399,-0.00057123,0.01651703,0.00775503,0.02 069194,-0.00082468,-0.00363831,0.00232590,0.00079893,0.00078849,0.0010 5791,0.00002048,-0.00003757,-0.00006610,-0.00026419,-0.00022275,0.0003 5855,0.00013150,0.00009790,0.00014324,-0.00002156,0.00018593,0.0001937 0,0.00023212,0.00146433,0.00040708,0.00007869,-0.00003910,-0.00006176, 0.00002500,-0.00054701,-0.00001671,-0.00027596,0.00016835,-0.00013648, -0.04856253,-0.07846738,-0.06541760,-0.00415193,-0.00315042,-0.0069482 3,-0.01641444,-0.00651643,-0.01793846,0.05167529,0.08058698,-0.0003565 1,-0.00020966,-0.00071165,-0.00040638,-0.00074390,0.00194261,0.0006923 5,0.00013158,-0.00081170,-0.01283703,-0.00672484,-0.01873001,0.0002808 7,0.00340605,-0.00109590,-0.00078270,-0.00030333,-0.00046475,0.0000910 1,0.00009194,-0.00010568,0.00021057,0.00017373,-0.00024040,-0.00033611 ,0.00016706,-0.00052366,0.00021231,0.00030553,0.00032901,0.00068332,-0 .00130308,0.00052109,0.00007690,0.00004641,0.00006693,-0.00011300,0.00 057562,0.00056388,0.00035055,0.00000565,0.00009788,-0.11698988,-0.0635 2408,-0.20280768,0.00718574,0.00389679,0.01133109,-0.00728703,-0.00295 738,-0.00924742,0.12920272,0.06692539,0.21963992,-0.11839853,-0.049899 79,0.01986371,0.00189024,-0.00034941,0.00051859,0.00084796,0.00057215, -0.00023711,-0.00183399,-0.00022072,-0.00063932,-0.00482437,0.00026319 ,-0.00166827,-0.02010969,-0.02399800,0.01258185,0.00134055,-0.00166037 ,0.00050555,-0.00042986,-0.00024518,-0.00020855,-0.00052529,-0.0006728 9,0.00126995,-0.00007720,-0.00023870,0.00019382,0.00025909,0.00011073, 0.00004313,0.00004625,-0.00006887,-0.00003753,-0.00002420,0.00005921,0 .00005730,-0.00005132,-0.00002231,0.00000352,0.00042246,0.00017259,0.0 0003698,0.00001522,0.00009334,-0.00011459,-0.00002866,-0.00003364,0.00 003308,0.00001329,-0.00005408,0.00007058,0.57111705,-0.05078608,-0.160 12580,0.02851138,0.00076202,0.00195557,0.00386709,0.00020997,-0.000480 69,-0.00000662,0.00012397,0.00030010,-0.00017047,0.00136835,0.00005213 ,-0.00094216,-0.00354495,0.00126774,-0.00120953,0.00177518,0.00080824, -0.00005522,0.00051746,-0.00013355,0.00033876,0.00019695,0.00015556,-0 .00029316,0.00008675,0.00005863,-0.00004101,0.00015535,0.00030178,-0.0 0018322,0.00003094,-0.00016851,-0.00002624,-0.00002425,-0.00002284,-0. 00002170,0.00006835,-0.00009359,0.00004313,0.00041997,-0.00002644,-0.0 0017789,-0.00005055,0.00012345,-0.00013675,-0.00001712,0.00000787,-0.0 0003325,-0.00006067,0.00002551,-0.00002128,-0.04759963,0.53647907,0.01 003098,0.01982794,-0.07307274,0.02428143,0.02455412,-0.03729930,0.0010 7948,0.00101501,-0.00151167,-0.00688280,0.00068974,-0.00249696,-0.0024 7722,0.00006654,-0.00096253,-0.00046126,-0.00541217,0.00732269,0.00017 713,0.00007143,0.00019568,0.00032640,-0.00014676,-0.00034255,-0.000119 36,-0.00020315,0.00089269,0.00013723,-0.00001943,0.00012010,0.00083995 ,0.00040445,-0.00022374,0.00011378,-0.00029894,-0.00012755,-0.00005671 ,0.00003806,0.00006259,-0.00002330,-0.00009814,-0.00004016,0.00252458, 0.00033084,-0.00070336,-0.00005625,0.00055928,-0.00051010,-0.00010577, -0.00006062,0.00004662,-0.00006351,-0.00012129,0.00015763,0.01937791,0 .03724614,0.56918781,-0.01755682,0.00158376,-0.00499237,0.00136705,0.0 0024934,-0.00027480,-0.00120229,-0.00056685,0.00067075,-0.00072040,-0. 00014206,-0.00008550,-0.00058616,0.00007709,-0.00046407,0.00024827,-0. 00254906,0.00179658,0.00041989,-0.00014608,0.00005737,-0.00027697,-0.0 0017918,-0.00011996,-0.00007302,-0.00012898,0.00026484,-0.00005032,-0. 00008456,0.00014849,0.00004227,0.00001862,0.00001945,0.00000770,-0.000 00936,0.00000889,-0.00000064,0.00001740,0.00002589,0.00001618,-0.00003 520,-0.00003427,0.00010191,0.00006845,0.00001380,0.00000357,0.00001281 ,-0.00001506,-0.00000345,-0.00000703,-0.00000536,0.00001422,-0.0000206 5,0.00003221,-0.29733547,0.02002687,-0.06981259,0.32290126,-0.02771646 ,0.00163044,-0.00926869,0.00126903,0.00049491,-0.00103801,-0.00055301, -0.00014337,0.00047242,-0.00045498,-0.00011154,-0.00027508,-0.00154609 ,0.00055192,-0.00038545,-0.00083082,-0.00370401,0.00303341,-0.00014077 ,0.00018689,0.00008544,-0.00002884,0.00003880,-0.00009941,-0.00019433, -0.00023249,0.00047046,0.00005338,-0.00004477,-0.00002828,0.00006309,- 0.00000709,0.00003210,-0.00000012,-0.00000902,-0.00000875,-0.00000085, 0.00002367,0.00001656,-0.00002313,-0.00000279,0.00000681,0.00010374,0. 00007125,0.00000729,-0.00000175,0.00001487,-0.00002030,-0.00000317,-0. 00000516,-0.00000525,0.00001242,-0.00001936,0.00002966,0.02297155,-0.0 5382509,0.00659880,-0.01966580,0.05523588,0.01360841,-0.00013162,0.000 53605,-0.00026471,-0.00065942,0.00176834,0.00059055,0.00038138,-0.0003 3918,0.00054432,-0.00006431,-0.00001130,0.00047921,0.00012531,0.000179 60,0.00097846,0.00182767,0.00018780,-0.00016208,0.00017456,-0.00012615 ,0.00044854,0.00019279,0.00000605,0.00006078,0.00006607,-0.00012330,0. 00000123,0.00002190,-0.00002628,-0.00006182,-0.00004444,0.00001750,-0. 00001226,0.00002404,0.00000588,0.00000799,-0.00000357,-0.00001223,-0.0 0000819,0.00002098,0.00001677,-0.00013948,-0.00002122,0.00002601,-0.00 000075,-0.00003024,0.00003084,0.00000878,0.00000703,-0.00000342,0.0000 0809,0.00001065,-0.00001362,-0.07164256,0.00480951,-0.06869701,0.07567 707,-0.00876338,0.07015739,0.00016773,0.00164417,0.01616783,-0.0015624 1,-0.00290795,0.00403079,-0.00066879,-0.00033548,0.00051467,0.00115641 ,-0.00013482,0.00036039,0.00039857,0.00019500,0.00003303,0.00020089,0. 00009479,-0.00070148,-0.00009978,0.00020808,0.00003734,-0.00030456,-0. 00015066,0.00007263,0.00001184,0.00002320,-0.00009979,0.00000756,0.000 02037,-0.00005270,-0.00016597,-0.00006739,0.00003682,-0.00002461,0.000 04863,0.00004080,0.00001579,-0.00000667,-0.00000906,0.00002724,-0.0000 0497,-0.00000911,-0.00045472,-0.00001476,0.00009841,0.00000645,-0.0000 9923,0.00010271,0.00001932,0.00001680,-0.00002094,0.00001817,0.0000248 8,-0.00002097,-0.04821345,-0.00094731,-0.01417996,0.00060322,0.0008183 0,-0.03220295,0.04849509,0.00354111,0.00014762,0.02388223,-0.00408526, -0.00278300,0.00486279,-0.00027046,0.00004914,0.00015527,0.00179729,-0 .00001160,0.00034727,0.00033856,-0.00004425,0.00010473,0.00036140,0.00 054224,-0.00051738,-0.00008481,0.00006150,-0.00010557,-0.00031975,-0.0 0001364,-0.00003914,-0.00000325,0.00001661,-0.00012857,-0.00001540,-0. 00000362,-0.00001993,-0.00019467,-0.00018081,0.00008285,-0.00003705,0. 00010173,0.00002553,0.00001940,-0.00000640,-0.00000747,-0.00000698,0.0 0004503,-0.00001217,-0.00058349,-0.00003696,0.00013971,0.00002228,-0.0 0013544,0.00012073,0.00003086,0.00001456,-0.00002035,0.00002620,0.0000 2440,-0.00002336,-0.00091085,-0.04891515,0.00450676,0.00020061,-0.0008 7684,0.00244276,0.00229227,0.04979026,-0.00094210,-0.00081010,-0.01182 475,0.00171428,0.00152109,-0.00022431,0.00020460,-0.00000181,0.0000643 9,-0.00120252,0.00007067,0.00038123,0.00010092,0.00004553,-0.00022092, -0.00060775,-0.00032481,0.00061503,0.00020457,0.00000200,-0.00007911,0 .00031798,0.00016223,0.00009605,0.00000090,-0.00000112,0.00005733,-0.0 0001970,-0.00001004,0.00004442,0.00012513,0.00004127,-0.00002942,0.000 00871,-0.00003672,-0.00002334,-0.00001286,0.00000102,0.00000885,-0.000 02745,0.00000271,0.00001436,0.00033525,0.00007015,-0.00008145,-0.00003 273,0.00005429,-0.00006867,-0.00001537,-0.00001386,0.00000419,-0.00001 859,-0.00001218,0.00001895,-0.01274108,0.00611898,-0.31702530,-0.00018 547,-0.00012089,-0.00677275,0.01344675,-0.00677379,0.34338023,0.006078 22,-0.01625298,-0.00828863,0.00034945,0.00062312,-0.00063606,-0.000015 86,0.00006394,0.00003739,0.00004533,-0.00007968,-0.00000787,0.00000481 ,0.00017403,-0.00000401,0.00136755,-0.00112774,-0.00030523,-0.00088799 ,0.00006740,0.00010390,0.00000344,-0.00000257,0.00008145,-0.00000265,0 .00000515,-0.00000377,0.00004700,0.00002624,-0.00008239,0.00001669,-0. 00004612,0.00004148,-0.00000443,0.00001008,-0.00002369,-0.00000257,0.0 0001337,-0.00002434,-0.00029756,0.00003156,0.00049785,0.00002948,0.000 00140,-0.00001673,-0.00000617,0.00000928,-0.00000976,-0.00000216,0.000 00953,-0.00001270,-0.00000804,0.00000688,-0.00000566,-0.09270446,0.091 49297,0.03902223,-0.00949496,0.02606583,0.01233525,0.00001169,-0.00236 683,-0.00079007,0.09636134,0.01030703,-0.02386599,-0.01011359,0.000579 67,0.00133969,-0.00062197,0.00009512,0.00007495,-0.00021613,-0.0000907 4,0.00007424,0.00000235,-0.00014046,0.00029511,0.00001597,0.00176113,0 .00058744,0.00055550,-0.00084298,0.00069029,-0.00012436,0.00015676,0.0 0027296,-0.00001763,-0.00002830,-0.00001152,0.00008320,0.00009116,0.00 009466,-0.00011566,0.00002966,-0.00010058,0.00007018,-0.00000945,0.000 02252,-0.00002461,-0.00000262,0.00000441,0.00000060,-0.00016052,0.0000 2790,0.00009606,0.00008394,0.00001196,-0.00002915,-0.00000651,0.000019 96,-0.00001642,0.00000417,0.00001386,-0.00002677,-0.00000256,-0.000002 29,0.00001121,0.08824071,-0.24550790,-0.08279374,0.00033217,-0.0001723 3,0.00027070,-0.00141387,0.00267126,0.00056524,-0.09555472,0.26709764, -0.00407616,0.01291183,0.00115804,-0.00103124,0.00025714,0.00177094,-0 .00012095,0.00001427,0.00005253,0.00047448,0.00014487,-0.00005667,-0.0 0008167,0.00012807,0.00008596,-0.00039289,-0.00014025,-0.00009054,-0.0 0000573,-0.00019160,0.00012438,-0.00007607,-0.00004765,0.00007048,-0.0 0002008,-0.00002468,-0.00001055,-0.00001197,-0.00000427,-0.00002450,-0 .00007073,-0.00000743,-0.00001258,-0.00001443,0.00001022,0.00002704,0. 00000969,-0.00000548,-0.00000049,0.00042696,0.00001772,-0.00034150,-0. 00013447,-0.00001602,0.00003339,0.00000275,-0.00003237,0.00003115,0.00 001069,-0.00000279,0.00000097,0.00000970,0.00000433,-0.00000670,0.0375 7217,-0.08625161,-0.08310507,-0.00312039,0.00914532,0.00315268,0.01275 749,-0.02813113,-0.00924211,-0.04364088,0.08995933,0.08624690,-0.10499 836,0.04065669,0.01201921,0.00023745,0.00073544,-0.00091473,0.00261606 ,-0.00125099,-0.00108309,-0.00122653,0.00004495,0.00006503,-0.00009898 ,0.00029539,0.00009111,-0.01601570,0.03017812,0.00592953,-0.00570438,- 0.00003308,0.00028553,0.00153581,0.00067194,0.00084656,0.00010113,-0.0 0014653,-0.00001086,-0.00060607,0.00017128,0.00029500,0.00008466,0.000 09051,-0.00000234,0.00002753,-0.00003135,-0.00000489,0.00001040,-0.000 00750,0.00004398,0.00000871,-0.00009281,-0.00005735,0.00018510,0.00023 114,0.00004673,0.00000150,-0.00001032,-0.00008263,-0.00007660,-0.00037 872,0.00084167,0.00002501,-0.00007449,0.00001309,0.00895491,-0.0147282 2,-0.00549421,0.00045742,-0.00069658,-0.00002667,0.00022341,0.00045556 ,0.00004403,-0.00154719,-0.00413704,0.00149403,0.57578252,0.03801393,- 0.17499670,-0.01923342,0.00095727,-0.00089640,-0.00371582,-0.00075720, 0.00112167,-0.00047284,0.00083438,0.00024537,-0.00025203,0.00028973,0. 00100764,-0.00027199,0.00693309,-0.00094504,0.00102870,-0.00139998,0.0 0100381,-0.00041061,-0.00031910,0.00031850,-0.00044582,-0.00008520,-0. 00035307,0.00022456,-0.00023876,-0.00056010,-0.00002262,-0.00016582,-0 .00004833,0.00002936,-0.00002353,0.00006288,0.00004469,0.00001254,-0.0 0000397,-0.00001939,0.00002143,-0.00004152,-0.00000488,-0.00013083,0.0 0049341,-0.00004450,0.00007271,-0.00018761,-0.00006446,-0.00009987,-0. 00023638,0.00063655,0.00004048,-0.00006774,-0.00004666,0.00925089,-0.0 3048389,-0.00475370,0.00123098,0.00144126,-0.00058812,0.00051791,0.000 29833,-0.00076461,-0.00215247,-0.00295924,0.00167636,0.04559668,0.5180 3561,0.00380655,-0.00876233,-0.07188683,0.01924616,-0.03174012,-0.0378 4081,0.00206413,-0.00079341,0.00295376,-0.00625809,-0.00294678,0.00065 192,-0.00000032,0.00019188,-0.00032706,-0.00093162,0.00744602,0.003629 06,-0.00258295,0.00055825,0.00072146,-0.00015790,-0.00008541,0.0003538 1,0.00002652,-0.00004604,0.00026372,0.00056075,-0.00020628,0.00011233, 0.00139034,0.00059303,-0.00050752,0.00031858,-0.00037381,-0.00015163,- 0.00009769,0.00011604,0.00017797,-0.00005184,-0.00006511,-0.00001842,0 .00088376,0.00013002,-0.00013193,-0.00001820,0.00015930,-0.00022037,0. 00061589,0.00050194,-0.00057771,-0.00008844,-0.00006844,0.00006301,-0. 00557143,0.00836675,0.00816065,0.00007229,-0.00032618,0.00001405,-0.00 022488,-0.00083422,-0.00018159,0.00148778,0.00281107,-0.00058174,0.013 04005,-0.03469555,0.57682557,-0.01466617,0.00077743,-0.00499256,0.0017 4549,-0.00077667,-0.00022280,-0.00226898,0.00085629,0.00232385,-0.0005 7889,-0.00038087,-0.00003199,0.00011820,0.00002777,-0.00024514,0.00085 832,0.00282594,0.00065225,-0.00081395,0.00006188,0.00008399,0.00031817 ,-0.00015003,0.00007634,-0.00001712,0.00004785,0.00008287,0.00013335,0 .00007022,0.00000351,0.00015392,0.00005680,-0.00000774,0.00001352,-0.0 0003203,-0.00000928,-0.00000631,0.00002197,0.00002870,0.00000159,-0.00 002791,-0.00001169,0.00008450,0.00007534,0.00003017,0.00000535,-0.0000 0061,-0.00001295,-0.00003302,-0.00001412,-0.00001599,-0.00000051,-0.00 000773,0.00003803,0.00037323,-0.00104063,0.00048855,0.00078036,0.00027 041,-0.00019001,0.00009608,-0.00011548,0.00008664,0.00018469,0.0000138 3,0.00018489,-0.28383283,0.01313640,-0.08786446,0.30854793,0.02961830, -0.00218505,0.01170929,-0.00120977,0.00094401,0.00190994,0.00010736,0. 00029306,-0.00062986,0.00041925,0.00026643,-0.00005612,0.00003567,-0.0 0041086,0.00016110,0.00070415,-0.00515402,-0.00158349,0.00169928,0.000 03684,-0.00009421,-0.00031892,-0.00002107,-0.00000186,0.00005913,0.000 22949,-0.00016467,0.00016032,0.00021009,-0.00013718,-0.00008821,-0.000 02753,0.00005828,-0.00000956,0.00002990,0.00000745,-0.00000189,0.00000 117,-0.00001623,-0.00000608,0.00003224,0.00002719,-0.00003964,-0.00003 245,-0.00004365,0.00000303,-0.00000837,0.00001605,-0.00000337,0.000006 73,-0.00005090,-0.00001128,0.00002606,-0.00000786,0.00074536,0.0015822 8,0.00004416,-0.00028874,-0.00071294,0.00009036,0.00001900,-0.00006421 ,-0.00001901,-0.00027144,0.00023285,-0.00023403,0.01100996,-0.05218385 ,0.00376928,-0.01666642,0.05445319,0.01039711,-0.00281000,-0.00026995, 0.00033555,0.00053355,0.00246707,0.00091545,0.00003516,-0.00032129,0.0 0063768,0.00014309,-0.00014204,-0.00012755,0.00022864,0.00008386,0.000 38648,-0.00188537,0.00007026,0.00050072,0.00002533,0.00021323,0.000161 33,0.00007797,0.00020952,-0.00003237,-0.00004431,0.00004601,-0.0000594 9,-0.00009739,-0.00000972,-0.00011300,-0.00004846,0.00004029,-0.000023 26,0.00002830,0.00002404,0.00000806,-0.00000525,-0.00001181,0.00000619 ,0.00000344,0.00000283,-0.00011329,-0.00004493,0.00000743,-0.00000346, -0.00001218,0.00003258,0.00003350,0.00002872,-0.00000636,0.00001618,0. 00000545,-0.00001223,-0.00014261,0.00059991,-0.00017592,-0.00000993,0. 00037077,0.00013929,-0.00006259,0.00010162,0.00007988,0.00012019,0.000 10266,-0.00007624,-0.08790052,0.00619863,-0.08098520,0.09474119,-0.003 82347,0.08406856,0.00895715,0.01252693,-0.00703291,0.00028057,-0.00071 123,-0.00093256,-0.00018379,-0.00043957,0.00012347,0.00025746,0.000002 80,0.00015466,-0.00064679,0.00079294,0.00036269,0.00064807,-0.00039301 ,-0.00020754,0.00021549,-0.00016221,0.00001357,-0.00005479,-0.00014552 ,-0.00019631,-0.00000010,-0.00010917,-0.00007361,-0.00132381,0.0006613 6,0.00057791,-0.00008230,-0.00001888,-0.00005997,-0.00000172,0.0000018 0,0.00000474,0.00001316,-0.00003103,-0.00001425,0.00000372,0.00000780, 0.00000634,-0.00010532,-0.00023118,0.00006544,-0.00001950,0.00005641,0 .00004146,-0.00009001,0.00016316,-0.00011125,-0.00000313,0.00001846,-0 .00002246,-0.00102389,0.00220978,0.00120025,0.00028320,0.00023011,0.00 007963,-0.00014670,-0.00015027,0.00010271,0.00068000,0.00075593,-0.000 08397,-0.12967412,-0.11255174,0.05091647,-0.01394142,-0.02300688,0.011 89036,0.13670699,-0.01653939,-0.02256257,0.01198894,-0.00003502,0.0020 6622,0.00060408,-0.00027845,-0.00046143,-0.00046031,-0.00007336,-0.000 33321,-0.00057698,-0.00023299,-0.00053975,-0.00007670,-0.00116460,0.00 077242,0.00001488,-0.00010606,0.00010255,0.00000005,0.00027611,-0.0000 1015,0.00016749,0.00000186,0.00041126,0.00002421,0.00073362,0.00053100 ,-0.00024218,0.00011171,0.00000334,0.00004448,-0.00000279,-0.00000815, -0.00000222,-0.00000253,0.00004101,0.00003103,-0.00001626,0.00001074,0 .00000763,0.00009295,-0.00020070,-0.00001026,-0.00003342,0.00008405,0. 00004044,0.00010740,0.00025404,-0.00007321,-0.00000788,0.00002097,0.00 006301,0.00393099,-0.00387880,-0.00284271,0.00005213,0.00026093,-0.000 11051,0.00009864,0.00027913,0.00011601,-0.00090574,-0.00133332,0.00067 550,-0.11007268,-0.21034631,0.07183662,0.00149468,0.00288297,-0.001852 39,0.12022371,0.22885871,-0.00590636,-0.00948313,0.00076088,-0.0009561 8,0.00077465,0.00174312,-0.00034638,-0.00051483,-0.00022644,0.00048650 ,-0.00026453,-0.00011988,0.00034071,-0.00015528,0.00003602,-0.00005171 ,0.00062443,0.00002184,-0.00014014,-0.00003121,-0.00011361,-0.00002686 ,0.00015406,-0.00007844,-0.00003712,0.00003661,-0.00001658,0.00048701, -0.00013951,0.00022480,-0.00004030,-0.00000319,-0.00000630,-0.00001356 ,0.00001928,0.00001225,0.00000189,0.00000980,0.00000188,0.00000017,0.0 0002888,0.00000205,0.00006232,-0.00016883,-0.00014432,-0.00003413,0.00 002268,0.00004428,-0.00011896,0.00020986,-0.00072186,-0.00003136,0.000 07994,0.00004271,0.00088105,-0.00122628,0.00025760,0.00025813,0.000154 32,-0.00012710,-0.00006335,-0.00028355,0.00032871,0.00004483,-0.000394 08,0.00052226,0.04995913,0.07394468,-0.08154631,-0.00581813,-0.0104887 8,0.00411975,-0.05671557,-0.07865528,0.08412618,-0.00206287,-0.0002608 3,0.01341906,-0.00026993,0.00291796,0.00280547,-0.00085625,0.00039207, 0.00025743,0.00064472,-0.00009352,-0.00031272,-0.00017291,-0.00017123, 0.00010826,0.00035536,-0.00048347,0.00009821,0.00009069,-0.00008517,-0 .00025183,-0.00076751,0.00035714,-0.00012451,-0.00001537,0.00010863,0. 00004085,0.00000323,0.00018798,-0.00005991,-0.00002681,-0.00004836,0.0 0001556,-0.00003100,0.00001688,0.00000699,0.00001395,-0.00000298,-0.00 001152,0.00000243,0.00001204,0.00000223,-0.00011109,-0.00004786,0.0000 1316,-0.00000296,-0.00000983,0.00005184,0.00000359,0.00005487,-0.00006 134,0.00000439,0.00002938,0.00001748,0.00030014,-0.00064548,0.00013305 ,0.00005399,-0.00000114,-0.00011685,0.00018156,0.00005900,-0.00009679, -0.00020566,-0.00006154,-0.00006121,-0.04647087,0.00101608,0.00941854, 0.00274450,-0.00265861,-0.03156195,-0.00074840,0.00234737,0.01777837,0 .04734308,-0.00082555,-0.00009616,-0.02748111,0.00376269,-0.00433322,- 0.00669288,0.00066170,-0.00053234,0.00069639,-0.00188731,-0.00090539,0 .00023358,-0.00030312,-0.00016712,0.00001491,-0.00052334,0.00065552,0. 00002070,-0.00014581,0.00005562,0.00026894,0.00043284,0.00005276,0.000 19605,0.00001902,0.00010368,0.00010721,0.00005370,0.00017019,0.0000550 0,0.00038591,0.00019420,-0.00015227,0.00008058,-0.00011831,-0.00004312 ,-0.00002681,0.00003407,0.00004314,-0.00002165,-0.00000197,0.00001008, 0.00029637,-0.00015746,-0.00003591,-0.00002885,0.00010905,-0.00003726, -0.00000523,0.00007863,-0.00009417,-0.00003120,0.00000038,0.00003579,- 0.00043630,0.00054431,0.00079737,-0.00004669,-0.00008402,-0.00004887,0 .00006107,-0.00096988,0.00011776,0.00015950,0.00042147,0.00014433,0.00 152266,-0.04971832,-0.01553653,-0.00052431,-0.00042699,0.00214049,0.00 029951,0.00309504,0.02574931,-0.00292937,0.05199627,0.00020657,-0.0002 6633,-0.00947258,0.00081052,-0.00126358,0.00032901,0.00029407,0.000308 46,0.00074679,-0.00090765,-0.00033177,0.00043171,0.00014099,0.00017676 ,0.00006390,-0.00067410,-0.00001899,0.00003375,0.00010438,0.00000100,0 .00018807,0.00017827,0.00022445,0.00024697,-0.00000229,-0.00005976,0.0 0002423,-0.00005438,-0.00009323,-0.00000059,0.00019662,0.00010176,-0.0 0006522,0.00002752,-0.00005299,-0.00002978,-0.00001729,0.00000036,0.00 001034,-0.00001268,-0.00000152,0.00000458,0.00008250,0.00008300,0.0000 0433,-0.00000027,-0.00000197,-0.00003637,-0.00002701,-0.00003992,0.000 05075,-0.00000838,-0.00001238,-0.00000330,-0.00000611,0.00089477,-0.00 011009,0.00007401,-0.00008369,0.00001408,-0.00005190,0.00012437,0.0006 8011,0.00007943,-0.00004993,0.00027199,0.01056262,-0.01797653,-0.31897 021,0.00060175,-0.00044179,-0.00959384,-0.00008930,-0.00071162,-0.0091 4348,-0.01150788,0.01949109,0.34432485\\-0.00002334,-0.00001131,-0.000 00145,-0.00001694,0.00005371,0.00001009,0.00002578,-0.00001772,0.00002 068,0.00001537,-0.00003134,-0.00000018,-0.00001087,0.00000099,0.000012 25,0.00001162,-0.00001772,-0.00002558,-0.00000412,0.00001286,0.0000140 7,-0.00000450,0.00001571,-0.00000695,-0.00000280,-0.00000095,0.0000011 7,-0.00001002,-0.00000485,-0.00001174,-0.00000928,-0.00001002,0.000013 67,0.00000902,-0.00000765,0.00000219,0.00000883,0.00000015,0.00001012, 0.00000854,0.00000240,-0.00000266,-0.00001699,0.00001327,-0.00001552,- 0.00000218,-0.00000763,-0.00001002,0.00001044,-0.00001182,0.00000231,0 .00001125,-0.00001933,0.00000335,-0.00000943,-0.00000431,-0.00000844,0 .00000589,0.00000356,0.00000814,0.00000078,0.00000788,0.00000734,-0.00 000488,0.00001005,0.00001479,0.00000949,0.00002753,-0.00002244,0.00000 512,-0.00000335,-0.00000187,0.00000290,-0.00000598,-0.00000847,-0.0000 0967,0.00000587,-0.00000485\\\@ The archive entry for this job was punched. A MAN IS EXACTLY AS GREAT AS THE TIDE SURGING BENEATH HIM. - BISMARCK Job cpu time: 0 days 0 hours 40 minutes 57.3 seconds. Elapsed time: 0 days 0 hours 3 minutes 25.7 seconds. File lengths (MBytes): RWF= 142 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 24 16:11:57 2020.