Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556642/Gau-3860.inp" -scrdir="/scratch/webmo-13362/556642/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 3861. 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 2-Jan-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- C10H16O cis-1-decalone ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 C 6 B7 1 A6 2 D5 0 C 8 B8 6 A7 1 D6 0 C 9 B9 8 A8 6 D7 0 C 5 B10 6 A9 1 D8 0 O 11 B11 5 A10 6 D9 0 H 10 B12 9 A11 8 D10 0 H 10 B13 9 A12 8 D11 0 H 9 B14 8 A13 6 D12 0 H 9 B15 8 A14 6 D13 0 H 8 B16 6 A15 1 D14 0 H 8 B17 6 A16 1 D15 0 H 5 B18 6 A17 1 D16 0 H 4 B19 5 A18 6 D17 0 H 4 B20 5 A19 6 D18 0 H 3 B21 4 A20 5 D19 0 H 3 B22 4 A21 5 D20 0 H 2 B23 1 A22 6 D21 0 H 2 B24 1 A23 6 D22 0 H 1 B25 2 A24 3 D23 0 H 1 B26 2 A25 3 D24 0 Variables: B1 1.53201 B2 1.53312 B3 1.53246 B4 1.54169 B5 1.53892 B6 1.1184 B7 1.53571 B8 1.54111 B9 1.5396 B10 1.54599 B11 1.275 B12 1.09 B13 1.09 B14 1.11661 B15 1.11651 B16 1.11589 B17 1.11486 B18 1.11809 B19 1.1165 B20 1.11521 B21 1.11599 B22 1.11682 B23 1.11564 B24 1.11672 B25 1.11665 B26 1.11605 A1 109.74855 A2 109.75662 A3 112.70122 A4 113.34796 A5 105.24365 A6 114.08702 A7 110.59445 A8 112.79421 A9 111.75645 A10 120. A11 109.47122 A12 109.47122 A13 110.12834 A14 108.81519 A15 111.03405 A16 108.96173 A17 106.2887 A18 109.59874 A19 110.02951 A20 109.85724 A21 110.00896 A22 110.04669 A23 109.92498 A24 107.94874 A25 110.04914 D1 60.39707 D2 -57.56703 D3 -56.76143 D4 167.06104 D5 -77.72703 D6 -166.43155 D7 -60. D8 171.48271 D9 -132.77704 D10 166.09581 D11 -73.90419 D12 61.27656 D13 177.6037 D14 -44.64054 D15 72.25787 D16 53.04211 D17 171.90113 D18 -71.0265 D19 63.64937 D20 -178.60327 D21 64.70765 D22 -177.64442 D23 63.72369 D24 179.31704 2 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.532 estimate D2E/DX2 ! ! R2 R(1,6) 1.5389 estimate D2E/DX2 ! ! R3 R(1,26) 1.1166 estimate D2E/DX2 ! ! R4 R(1,27) 1.116 estimate D2E/DX2 ! ! R5 R(2,3) 1.5331 estimate D2E/DX2 ! ! R6 R(2,24) 1.1156 estimate D2E/DX2 ! ! R7 R(2,25) 1.1167 estimate D2E/DX2 ! ! R8 R(3,4) 1.5325 estimate D2E/DX2 ! ! R9 R(3,22) 1.116 estimate D2E/DX2 ! ! R10 R(3,23) 1.1168 estimate D2E/DX2 ! ! R11 R(4,5) 1.5417 estimate D2E/DX2 ! ! R12 R(4,20) 1.1165 estimate D2E/DX2 ! ! R13 R(4,21) 1.1152 estimate D2E/DX2 ! ! R14 R(5,6) 1.5455 estimate D2E/DX2 ! ! R15 R(5,11) 1.546 estimate D2E/DX2 ! ! R16 R(5,19) 1.1181 estimate D2E/DX2 ! ! R17 R(6,7) 1.1184 estimate D2E/DX2 ! ! R18 R(6,8) 1.5357 estimate D2E/DX2 ! ! R19 R(8,9) 1.5411 estimate D2E/DX2 ! ! R20 R(8,17) 1.1159 estimate D2E/DX2 ! ! R21 R(8,18) 1.1149 estimate D2E/DX2 ! ! R22 R(9,10) 1.5396 estimate D2E/DX2 ! ! R23 R(9,15) 1.1166 estimate D2E/DX2 ! ! R24 R(9,16) 1.1165 estimate D2E/DX2 ! ! R25 R(10,11) 1.7017 estimate D2E/DX2 ! ! R26 R(10,13) 1.09 estimate D2E/DX2 ! ! R27 R(10,14) 1.09 estimate D2E/DX2 ! ! R28 R(11,12) 1.275 estimate D2E/DX2 ! ! A1 A(2,1,6) 113.348 estimate D2E/DX2 ! ! A2 A(2,1,26) 107.9487 estimate D2E/DX2 ! ! A3 A(2,1,27) 110.0491 estimate D2E/DX2 ! ! A4 A(6,1,26) 108.7219 estimate D2E/DX2 ! ! A5 A(6,1,27) 110.2089 estimate D2E/DX2 ! ! A6 A(26,1,27) 106.2844 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.7486 estimate D2E/DX2 ! ! A8 A(1,2,24) 110.0467 estimate D2E/DX2 ! ! A9 A(1,2,25) 109.925 estimate D2E/DX2 ! ! A10 A(3,2,24) 110.2271 estimate D2E/DX2 ! ! A11 A(3,2,25) 109.8177 estimate D2E/DX2 ! ! A12 A(24,2,25) 107.0383 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.7566 estimate D2E/DX2 ! ! A14 A(2,3,22) 110.1173 estimate D2E/DX2 ! ! A15 A(2,3,23) 109.894 estimate D2E/DX2 ! ! A16 A(4,3,22) 109.8572 estimate D2E/DX2 ! ! A17 A(4,3,23) 110.009 estimate D2E/DX2 ! ! A18 A(22,3,23) 107.1715 estimate D2E/DX2 ! ! A19 A(3,4,5) 112.7012 estimate D2E/DX2 ! ! A20 A(3,4,20) 109.7188 estimate D2E/DX2 ! ! A21 A(3,4,21) 107.8713 estimate D2E/DX2 ! ! A22 A(5,4,20) 109.5987 estimate D2E/DX2 ! ! A23 A(5,4,21) 110.0295 estimate D2E/DX2 ! ! A24 A(20,4,21) 106.734 estimate D2E/DX2 ! ! A25 A(4,5,6) 113.1787 estimate D2E/DX2 ! ! A26 A(4,5,11) 123.2695 estimate D2E/DX2 ! ! A27 A(4,5,19) 89.951 estimate D2E/DX2 ! ! A28 A(6,5,11) 111.7565 estimate D2E/DX2 ! ! A29 A(6,5,19) 106.2887 estimate D2E/DX2 ! ! A30 A(11,5,19) 108.6996 estimate D2E/DX2 ! ! A31 A(1,6,5) 112.9198 estimate D2E/DX2 ! ! A32 A(1,6,7) 105.2436 estimate D2E/DX2 ! ! A33 A(1,6,8) 114.087 estimate D2E/DX2 ! ! A34 A(5,6,7) 108.8029 estimate D2E/DX2 ! ! A35 A(5,6,8) 109.7624 estimate D2E/DX2 ! ! A36 A(7,6,8) 105.5387 estimate D2E/DX2 ! ! A37 A(6,8,9) 110.5944 estimate D2E/DX2 ! ! A38 A(6,8,17) 111.0341 estimate D2E/DX2 ! ! A39 A(6,8,18) 108.9617 estimate D2E/DX2 ! ! A40 A(9,8,17) 109.5144 estimate D2E/DX2 ! ! A41 A(9,8,18) 110.2289 estimate D2E/DX2 ! ! A42 A(17,8,18) 106.4228 estimate D2E/DX2 ! ! A43 A(8,9,10) 112.7942 estimate D2E/DX2 ! ! A44 A(8,9,15) 110.1283 estimate D2E/DX2 ! ! A45 A(8,9,16) 108.8152 estimate D2E/DX2 ! ! A46 A(10,9,15) 108.4254 estimate D2E/DX2 ! ! A47 A(10,9,16) 110.0345 estimate D2E/DX2 ! ! A48 A(15,9,16) 106.4496 estimate D2E/DX2 ! ! A49 A(9,10,11) 111.558 estimate D2E/DX2 ! ! A50 A(9,10,13) 109.4712 estimate D2E/DX2 ! ! A51 A(9,10,14) 109.4712 estimate D2E/DX2 ! ! A52 A(11,10,13) 108.418 estimate D2E/DX2 ! ! A53 A(11,10,14) 108.418 estimate D2E/DX2 ! ! A54 A(13,10,14) 109.4712 estimate D2E/DX2 ! ! A55 A(5,11,10) 113.0137 estimate D2E/DX2 ! ! A56 A(5,11,12) 120.0 estimate D2E/DX2 ! ! A57 A(10,11,12) 126.9863 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -56.7614 estimate D2E/DX2 ! ! D2 D(6,1,2,24) 64.7076 estimate D2E/DX2 ! ! D3 D(6,1,2,25) -177.6444 estimate D2E/DX2 ! ! D4 D(26,1,2,3) 63.7237 estimate D2E/DX2 ! ! D5 D(26,1,2,24) -174.8072 estimate D2E/DX2 ! ! D6 D(26,1,2,25) -57.1593 estimate D2E/DX2 ! ! D7 D(27,1,2,3) 179.317 estimate D2E/DX2 ! ! D8 D(27,1,2,24) -59.2139 estimate D2E/DX2 ! ! D9 D(27,1,2,25) 58.4341 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 48.511 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 167.061 estimate D2E/DX2 ! ! D12 D(2,1,6,8) -77.727 estimate D2E/DX2 ! ! D13 D(26,1,6,5) -71.5351 estimate D2E/DX2 ! ! D14 D(26,1,6,7) 47.015 estimate D2E/DX2 ! ! D15 D(26,1,6,8) 162.2269 estimate D2E/DX2 ! ! D16 D(27,1,6,5) 172.3453 estimate D2E/DX2 ! ! D17 D(27,1,6,7) -69.1046 estimate D2E/DX2 ! ! D18 D(27,1,6,8) 46.1073 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 60.3971 estimate D2E/DX2 ! ! D20 D(1,2,3,22) -60.6628 estimate D2E/DX2 ! ! D21 D(1,2,3,23) -178.4974 estimate D2E/DX2 ! ! D22 D(24,2,3,4) -60.9637 estimate D2E/DX2 ! ! D23 D(24,2,3,22) 177.9765 estimate D2E/DX2 ! ! D24 D(24,2,3,23) 60.1418 estimate D2E/DX2 ! ! D25 D(25,2,3,4) -178.6552 estimate D2E/DX2 ! ! D26 D(25,2,3,22) 60.285 estimate D2E/DX2 ! ! D27 D(25,2,3,23) -57.5497 estimate D2E/DX2 ! ! D28 D(2,3,4,5) -57.567 estimate D2E/DX2 ! ! D29 D(2,3,4,20) -179.9916 estimate D2E/DX2 ! ! D30 D(2,3,4,21) 64.0995 estimate D2E/DX2 ! ! D31 D(22,3,4,5) 63.6494 estimate D2E/DX2 ! ! D32 D(22,3,4,20) -58.7752 estimate D2E/DX2 ! ! D33 D(22,3,4,21) -174.6841 estimate D2E/DX2 ! ! D34 D(23,3,4,5) -178.6033 estimate D2E/DX2 ! ! D35 D(23,3,4,20) 58.9722 estimate D2E/DX2 ! ! D36 D(23,3,4,21) -56.9367 estimate D2E/DX2 ! ! D37 D(3,4,5,6) 49.4092 estimate D2E/DX2 ! ! D38 D(3,4,5,11) -170.8463 estimate D2E/DX2 ! ! D39 D(3,4,5,19) -58.3333 estimate D2E/DX2 ! ! D40 D(20,4,5,6) 171.9011 estimate D2E/DX2 ! ! D41 D(20,4,5,11) -48.3543 estimate D2E/DX2 ! ! D42 D(20,4,5,19) 64.1587 estimate D2E/DX2 ! ! D43 D(21,4,5,6) -71.0265 estimate D2E/DX2 ! ! D44 D(21,4,5,11) 68.7181 estimate D2E/DX2 ! ! D45 D(21,4,5,19) -178.7689 estimate D2E/DX2 ! ! D46 D(4,5,6,1) -44.089 estimate D2E/DX2 ! ! D47 D(4,5,6,7) -160.5456 estimate D2E/DX2 ! ! D48 D(4,5,6,8) 84.4283 estimate D2E/DX2 ! ! D49 D(11,5,6,1) 171.4827 estimate D2E/DX2 ! ! D50 D(11,5,6,7) 55.0262 estimate D2E/DX2 ! ! D51 D(11,5,6,8) -60.0 estimate D2E/DX2 ! ! D52 D(19,5,6,1) 53.0421 estimate D2E/DX2 ! ! D53 D(19,5,6,7) -63.4144 estimate D2E/DX2 ! ! D54 D(19,5,6,8) -178.4406 estimate D2E/DX2 ! ! D55 D(4,5,11,10) -93.0153 estimate D2E/DX2 ! ! D56 D(4,5,11,12) 86.9847 estimate D2E/DX2 ! ! D57 D(6,5,11,10) 47.223 estimate D2E/DX2 ! ! D58 D(6,5,11,12) -132.777 estimate D2E/DX2 ! ! D59 D(19,5,11,10) 164.2171 estimate D2E/DX2 ! ! D60 D(19,5,11,12) -15.7829 estimate D2E/DX2 ! ! D61 D(1,6,8,9) -166.4315 estimate D2E/DX2 ! ! D62 D(1,6,8,17) -44.6405 estimate D2E/DX2 ! ! D63 D(1,6,8,18) 72.2579 estimate D2E/DX2 ! ! D64 D(5,6,8,9) 65.6963 estimate D2E/DX2 ! ! D65 D(5,6,8,17) -172.5127 estimate D2E/DX2 ! ! D66 D(5,6,8,18) -55.6142 estimate D2E/DX2 ! ! D67 D(7,6,8,9) -51.3928 estimate D2E/DX2 ! ! D68 D(7,6,8,17) 70.3982 estimate D2E/DX2 ! ! D69 D(7,6,8,18) -172.7034 estimate D2E/DX2 ! ! D70 D(6,8,9,10) -60.0 estimate D2E/DX2 ! ! D71 D(6,8,9,15) 61.2766 estimate D2E/DX2 ! ! D72 D(6,8,9,16) 177.6037 estimate D2E/DX2 ! ! D73 D(17,8,9,10) 177.3188 estimate D2E/DX2 ! ! D74 D(17,8,9,15) -61.4047 estimate D2E/DX2 ! ! D75 D(17,8,9,16) 54.9225 estimate D2E/DX2 ! ! D76 D(18,8,9,10) 60.5578 estimate D2E/DX2 ! ! D77 D(18,8,9,15) -178.1656 estimate D2E/DX2 ! ! D78 D(18,8,9,16) -61.8385 estimate D2E/DX2 ! ! D79 D(8,9,10,11) 46.0958 estimate D2E/DX2 ! ! D80 D(8,9,10,13) 166.0958 estimate D2E/DX2 ! ! D81 D(8,9,10,14) -73.9042 estimate D2E/DX2 ! ! D82 D(15,9,10,11) -76.143 estimate D2E/DX2 ! ! D83 D(15,9,10,13) 43.857 estimate D2E/DX2 ! ! D84 D(15,9,10,14) 163.857 estimate D2E/DX2 ! ! D85 D(16,9,10,11) 167.8054 estimate D2E/DX2 ! ! D86 D(16,9,10,13) -72.1946 estimate D2E/DX2 ! ! D87 D(16,9,10,14) 47.8054 estimate D2E/DX2 ! ! D88 D(9,10,11,5) -40.6598 estimate D2E/DX2 ! ! D89 D(9,10,11,12) 139.3402 estimate D2E/DX2 ! ! D90 D(13,10,11,5) -161.2782 estimate D2E/DX2 ! ! D91 D(13,10,11,12) 18.7218 estimate D2E/DX2 ! ! D92 D(14,10,11,5) 79.9587 estimate D2E/DX2 ! ! D93 D(14,10,11,12) -100.0413 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= 162 maximum allowed number of steps= 162. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.532014 3 6 0 1.442954 0.000000 2.050046 4 6 0 2.171228 1.253993 1.554529 5 6 0 2.174032 1.372052 0.017367 6 6 0 0.774449 1.181745 -0.609894 7 1 0 0.896064 0.926520 -1.691972 8 6 0 0.008779 2.512734 -0.584671 9 6 0 0.692103 3.548612 -1.498484 10 6 0 2.142123 3.850363 -1.078074 11 6 0 3.008340 2.422576 -0.751023 12 8 0 4.216131 2.167920 -1.070421 13 1 0 2.649570 4.384705 -1.881240 14 1 0 2.139003 4.465105 -0.177972 15 1 0 0.699192 3.184450 -2.554016 16 1 0 0.088657 4.487979 -1.492164 17 1 0 -1.050066 2.371861 -0.907496 18 1 0 -0.028860 2.889187 0.464032 19 1 0 2.688175 0.381964 -0.056777 20 1 0 3.221979 1.253275 1.932002 21 1 0 1.668850 2.141952 2.004900 22 1 0 1.977697 -0.913512 1.696519 23 1 0 1.445911 -0.027537 3.166524 24 1 0 -0.547121 0.893904 1.914440 25 1 0 -0.538884 -0.901016 1.912579 26 1 0 0.470282 -0.952535 -0.344113 27 1 0 -1.048337 -0.012497 -0.382609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532014 0.000000 3 C 2.506951 1.533125 0.000000 4 C 2.950134 2.507436 1.532455 0.000000 5 C 2.570845 2.983806 2.559060 1.541692 0.000000 6 C 1.538917 2.565944 2.986420 2.577002 1.545479 7 H 2.127002 3.472097 3.893614 3.503292 2.180262 8 C 2.579874 3.285463 3.913109 3.291928 2.520303 9 C 3.913708 4.717582 5.074298 4.095605 3.038311 10 C 4.536103 5.121186 5.009917 3.697646 2.709804 11 C 3.934846 4.486785 4.020609 2.716968 1.545993 12 O 4.860189 5.408171 4.704010 3.450689 2.446806 13 H 5.457557 6.155986 6.011371 4.672760 3.592621 14 H 4.954207 5.237990 5.038423 3.648813 3.099413 15 H 4.141568 5.227355 5.647238 4.772180 3.474471 16 H 4.730366 5.412529 5.875655 4.906944 4.041840 17 H 2.748074 3.560839 4.537392 4.205702 3.499971 18 H 2.926356 3.080393 3.609582 2.950158 2.711815 19 H 2.715770 3.145861 2.476930 1.903675 1.118085 20 H 3.960363 3.480207 2.179350 1.116496 2.185893 21 H 3.375299 2.756200 2.154304 1.115208 2.190489 22 H 2.761153 2.184686 1.115991 2.180755 2.842869 23 H 3.481134 2.182439 1.116821 2.183330 3.522244 24 H 2.182541 1.115641 2.185830 2.765614 3.351445 25 H 2.181785 1.116716 2.181377 3.480943 4.014795 26 H 1.116647 2.156001 2.754162 3.371472 2.904675 27 H 1.116045 2.182877 3.482025 3.965110 3.529960 6 7 8 9 10 6 C 0.000000 7 H 1.118401 0.000000 8 C 1.535714 2.128254 0.000000 9 C 2.529512 2.637121 1.541113 0.000000 10 C 3.035003 3.237035 2.565902 1.539597 0.000000 11 C 2.559266 2.754138 3.005522 2.681718 1.701726 12 O 3.609681 3.598645 4.249313 3.808979 2.670615 13 H 3.923181 3.881965 3.486996 2.162691 1.090000 14 H 3.581761 4.044586 2.918049 2.162691 1.090000 15 H 2.792149 2.424897 2.192303 1.116608 2.168847 16 H 3.489970 3.657296 2.175204 1.116511 2.189691 17 H 2.198590 2.547907 1.115891 2.183841 3.522092 18 H 2.171171 3.058742 1.114860 2.192282 2.831099 19 H 2.146610 2.486376 3.463815 4.011294 3.656639 20 H 3.529413 4.318546 4.271362 4.841186 4.119649 21 H 2.925594 3.967535 3.098256 3.899542 3.556316 22 H 3.340277 4.004687 4.562853 5.636608 5.515425 23 H 4.021761 4.981721 4.752872 5.926160 5.791324 24 H 2.863855 3.884592 3.029058 4.497912 4.992778 25 H 3.524998 4.288560 4.264960 5.740198 6.221528 26 H 2.172167 2.351353 3.504132 4.652108 5.138247 27 H 2.190987 2.525248 2.745016 4.117743 5.058102 11 12 13 14 15 11 C 0.000000 12 O 1.275000 0.000000 13 H 2.292610 2.832963 0.000000 14 H 2.292610 3.223040 1.779963 0.000000 15 H 3.027111 3.950095 2.386884 3.059203 0.000000 16 H 3.652359 4.753586 2.592358 2.435476 1.788707 17 H 4.061737 5.272662 4.322849 3.883817 2.535987 18 H 3.304341 4.571075 3.861459 2.755960 3.118631 19 H 2.179123 2.559640 4.399101 4.121688 4.248080 20 H 2.934540 3.292333 4.967325 3.992577 5.497112 21 H 3.077027 3.993359 4.592803 3.222268 4.776061 22 H 4.264056 4.707629 6.428288 5.698180 6.041103 23 H 4.877644 5.517777 6.811505 5.643568 6.602957 24 H 4.699238 5.763774 6.067266 4.934261 5.173684 25 H 5.542908 6.397408 7.245561 6.351120 6.178538 26 H 4.242485 4.929112 5.966422 5.671248 4.695819 27 H 4.745728 5.739506 5.937659 5.499993 4.241383 16 17 18 19 20 16 H 0.000000 17 H 2.473152 0.000000 18 H 2.529159 1.786499 0.000000 19 H 5.067266 4.319474 3.733590 0.000000 20 H 5.657377 5.250176 3.924168 2.235927 0.000000 21 H 4.497811 3.990916 2.411400 2.896048 1.790886 22 H 6.550746 5.171259 4.472786 2.292834 2.509713 23 H 6.628378 5.346462 4.240954 3.478589 2.513751 24 H 4.992649 3.225002 2.520602 3.822947 3.786235 25 H 6.405259 4.350386 4.089505 3.992282 4.334217 26 H 5.573405 3.698711 3.957407 2.604323 4.197396 27 H 4.772646 2.441448 3.189969 3.771378 5.019482 21 22 23 24 25 21 H 0.000000 22 H 3.086478 0.000000 23 H 2.470983 1.796848 0.000000 24 H 2.544865 3.112708 2.527636 0.000000 25 H 3.760620 2.525869 2.504946 1.794939 0.000000 26 H 4.065744 2.537322 3.759261 3.089580 2.472596 27 H 4.210102 3.780408 4.337955 2.519765 2.513344 26 27 26 H 0.000000 27 H 1.786437 0.000000 Stoichiometry C10H16O Framework group C1[X(C10H16O)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.758678 0.948762 0.937276 2 6 0 2.652119 0.434859 -0.196185 3 6 0 2.384925 -1.056456 -0.430832 4 6 0 0.918158 -1.264500 -0.822919 5 6 0 -0.063225 -0.724060 0.236149 6 6 0 0.258294 0.720174 0.682600 7 1 0 -0.239499 0.912934 1.665386 8 6 0 -0.370044 1.719406 -0.299818 9 6 0 -1.908135 1.642154 -0.242047 10 6 0 -2.449321 0.247089 -0.604357 11 6 0 -1.586477 -0.984560 0.192143 12 8 0 -2.068432 -2.039279 0.722154 13 1 0 -3.497355 0.177039 -0.313121 14 1 0 -2.359695 0.090523 -1.679324 15 1 0 -2.267906 1.905326 0.781729 16 1 0 -2.333409 2.408810 -0.933405 17 1 0 -0.040521 2.761855 -0.076375 18 1 0 -0.010929 1.489269 -1.329860 19 1 0 0.393746 -1.398183 1.002210 20 1 0 0.724241 -2.350716 -0.993492 21 1 0 0.748474 -0.750999 -1.798221 22 1 0 2.616462 -1.637919 0.493142 23 1 0 3.054420 -1.440055 -1.238246 24 1 0 2.456243 1.013384 -1.129778 25 1 0 3.726477 0.590364 0.065782 26 1 0 2.048848 0.413953 1.873590 27 1 0 1.958030 2.031434 1.120683 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6431690 0.9088466 0.6881096 Standard basis: 6-31G(d) (6D, 7F) There are 197 symmetry adapted cartesian basis functions of A symmetry. There are 197 symmetry adapted basis functions of A symmetry. 197 basis functions, 372 primitive gaussians, 197 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 646.8559570037 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 197 RedAO= T EigKep= 3.14D-03 NBF= 197 NBsUse= 197 1.00D-06 EigRej= -1.00D+00 NBFU= 197 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -465.901856521 A.U. after 14 cycles NFock= 14 Conv=0.36D-08 -V/T= 2.0112 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14429 -10.28946 -10.20312 -10.19698 -10.19623 Alpha occ. eigenvalues -- -10.19557 -10.19515 -10.19061 -10.18970 -10.18767 Alpha occ. eigenvalues -- -10.18725 -1.00382 -0.84893 -0.79783 -0.75356 Alpha occ. eigenvalues -- -0.74232 -0.69423 -0.62426 -0.60929 -0.58887 Alpha occ. eigenvalues -- -0.54863 -0.52489 -0.47803 -0.46536 -0.45628 Alpha occ. eigenvalues -- -0.43951 -0.42534 -0.41738 -0.41448 -0.40022 Alpha occ. eigenvalues -- -0.39156 -0.38376 -0.36937 -0.35530 -0.34583 Alpha occ. eigenvalues -- -0.34018 -0.33074 -0.32521 -0.31144 -0.30072 Alpha occ. eigenvalues -- -0.29229 -0.23613 Alpha virt. eigenvalues -- -0.03242 0.06849 0.08514 0.09637 0.11401 Alpha virt. eigenvalues -- 0.12496 0.13082 0.13692 0.14256 0.15100 Alpha virt. eigenvalues -- 0.15956 0.16608 0.17177 0.17353 0.18218 Alpha virt. eigenvalues -- 0.18768 0.19295 0.19650 0.21950 0.22367 Alpha virt. eigenvalues -- 0.24114 0.24613 0.25485 0.26554 0.26691 Alpha virt. eigenvalues -- 0.28864 0.29831 0.32949 0.35174 0.48991 Alpha virt. eigenvalues -- 0.49882 0.52221 0.53774 0.54144 0.54629 Alpha virt. eigenvalues -- 0.55597 0.57262 0.57935 0.61750 0.62362 Alpha virt. eigenvalues -- 0.62674 0.63835 0.64454 0.65921 0.67438 Alpha virt. eigenvalues -- 0.68563 0.71053 0.73734 0.74869 0.75636 Alpha virt. eigenvalues -- 0.76201 0.78201 0.80970 0.82793 0.83708 Alpha virt. eigenvalues -- 0.84292 0.85644 0.86136 0.87060 0.87266 Alpha virt. eigenvalues -- 0.88443 0.88492 0.89804 0.91411 0.92304 Alpha virt. eigenvalues -- 0.93060 0.93946 0.94147 0.95507 0.96356 Alpha virt. eigenvalues -- 0.97914 0.98850 1.05723 1.07576 1.08315 Alpha virt. eigenvalues -- 1.12433 1.13939 1.16168 1.19523 1.21510 Alpha virt. eigenvalues -- 1.26777 1.36894 1.38312 1.41813 1.44935 Alpha virt. eigenvalues -- 1.49236 1.50243 1.52261 1.53494 1.59268 Alpha virt. eigenvalues -- 1.62248 1.64518 1.67627 1.71443 1.72997 Alpha virt. eigenvalues -- 1.73557 1.76953 1.78721 1.80609 1.84031 Alpha virt. eigenvalues -- 1.86040 1.88587 1.89415 1.90645 1.91718 Alpha virt. eigenvalues -- 1.92778 1.93904 1.97394 1.97896 2.01422 Alpha virt. eigenvalues -- 2.02247 2.04689 2.05842 2.07189 2.09005 Alpha virt. eigenvalues -- 2.11078 2.12737 2.16731 2.18868 2.25876 Alpha virt. eigenvalues -- 2.26583 2.27774 2.31842 2.33671 2.36129 Alpha virt. eigenvalues -- 2.37831 2.38583 2.39516 2.40496 2.42831 Alpha virt. eigenvalues -- 2.48119 2.52026 2.55050 2.57942 2.60693 Alpha virt. eigenvalues -- 2.63163 2.67631 2.71414 2.72498 2.74003 Alpha virt. eigenvalues -- 2.77789 2.82356 2.92746 2.94422 3.95859 Alpha virt. eigenvalues -- 4.05669 4.16303 4.21989 4.28918 4.31803 Alpha virt. eigenvalues -- 4.50117 4.53087 4.56051 4.64727 4.69255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.047930 0.374406 -0.045793 -0.018844 -0.026639 0.367798 2 C 0.374406 5.013447 0.376360 -0.043992 -0.015708 -0.037061 3 C -0.045793 0.376360 5.019857 0.371393 -0.030646 -0.014285 4 C -0.018844 -0.043992 0.371393 5.081501 0.353289 -0.032557 5 C -0.026639 -0.015708 -0.030646 0.353289 5.244277 0.330730 6 C 0.367798 -0.037061 -0.014285 -0.032557 0.330730 4.988059 7 H -0.043072 0.005339 -0.000015 0.005567 -0.046925 0.376133 8 C -0.039880 -0.004845 -0.000487 -0.007375 -0.043536 0.365226 9 C 0.004075 0.000050 0.000023 -0.000454 -0.001232 -0.039696 10 C 0.000119 -0.000028 -0.000122 0.001598 -0.101856 -0.003417 11 C 0.002400 0.000040 0.002528 -0.019926 0.301844 -0.021262 12 O -0.000051 -0.000001 -0.000041 -0.000107 -0.063314 0.001828 13 H 0.000006 0.000000 0.000001 -0.000020 0.004022 -0.000083 14 H -0.000010 0.000002 0.000002 0.000207 0.002171 -0.001027 15 H 0.000030 0.000003 -0.000000 0.000020 -0.000029 -0.006711 16 H -0.000162 0.000002 -0.000000 0.000004 -0.000343 0.004722 17 H -0.004849 -0.000238 0.000006 0.000092 0.004763 -0.032874 18 H -0.002811 0.001982 -0.000077 0.003012 -0.006938 -0.043930 19 H -0.002538 -0.002454 -0.010501 -0.068865 0.339625 -0.043208 20 H 0.000046 0.004855 -0.034669 0.368501 -0.037304 0.005105 21 H 0.000275 -0.006763 -0.039509 0.358181 -0.047092 -0.006787 22 H -0.004625 -0.040033 0.369101 -0.042597 -0.006002 -0.001194 23 H 0.004776 -0.033306 0.368144 -0.030512 0.003927 0.000210 24 H -0.041013 0.372234 -0.039638 -0.004832 -0.001170 -0.005083 25 H -0.031490 0.366624 -0.033867 0.004971 0.000251 0.004622 26 H 0.365090 -0.042050 -0.005574 -0.000766 -0.003367 -0.033732 27 H 0.364588 -0.033863 0.005019 0.000105 0.004127 -0.033629 7 8 9 10 11 12 1 C -0.043072 -0.039880 0.004075 0.000119 0.002400 -0.000051 2 C 0.005339 -0.004845 0.000050 -0.000028 0.000040 -0.000001 3 C -0.000015 -0.000487 0.000023 -0.000122 0.002528 -0.000041 4 C 0.005567 -0.007375 -0.000454 0.001598 -0.019926 -0.000107 5 C -0.046925 -0.043536 -0.001232 -0.101856 0.301844 -0.063314 6 C 0.376133 0.365226 -0.039696 -0.003417 -0.021262 0.001828 7 H 0.644810 -0.056099 -0.006666 -0.000025 -0.000697 0.000345 8 C -0.056099 5.067581 0.369329 -0.045310 -0.013787 0.000056 9 C -0.006666 0.369329 5.025726 0.339418 -0.022737 0.001107 10 C -0.000025 -0.045310 0.339418 5.244988 0.309826 -0.048832 11 C -0.000697 -0.013787 -0.022737 0.309826 4.599702 0.507232 12 O 0.000345 0.000056 0.001107 -0.048832 0.507232 8.051595 13 H -0.000077 0.004388 -0.031642 0.352061 -0.020386 0.002629 14 H 0.000088 -0.001797 -0.037294 0.358890 -0.021424 0.000615 15 H 0.007028 -0.037812 0.375312 -0.041777 -0.001811 0.000098 16 H 0.000177 -0.033460 0.363821 -0.030290 0.002409 -0.000030 17 H -0.002456 0.361622 -0.031144 0.004501 0.000255 0.000001 18 H 0.006538 0.368131 -0.038926 -0.003444 -0.001101 -0.000012 19 H -0.005920 0.006091 -0.000128 0.004411 -0.026416 0.000741 20 H -0.000123 -0.000036 -0.000024 0.000209 -0.000826 0.002081 21 H -0.000131 0.002848 0.000052 0.000998 -0.002990 -0.000070 22 H -0.000137 0.000106 0.000000 0.000000 -0.000033 -0.000006 23 H 0.000012 -0.000011 -0.000000 0.000003 -0.000065 0.000000 24 H -0.000041 0.003195 -0.000063 0.000005 -0.000030 0.000000 25 H -0.000156 -0.000012 0.000000 -0.000000 0.000005 -0.000000 26 H -0.006872 0.005361 -0.000159 0.000000 -0.000126 0.000001 27 H -0.001289 -0.007907 0.000107 0.000008 -0.000059 0.000000 13 14 15 16 17 18 1 C 0.000006 -0.000010 0.000030 -0.000162 -0.004849 -0.002811 2 C 0.000000 0.000002 0.000003 0.000002 -0.000238 0.001982 3 C 0.000001 0.000002 -0.000000 -0.000000 0.000006 -0.000077 4 C -0.000020 0.000207 0.000020 0.000004 0.000092 0.003012 5 C 0.004022 0.002171 -0.000029 -0.000343 0.004763 -0.006938 6 C -0.000083 -0.001027 -0.006711 0.004722 -0.032874 -0.043930 7 H -0.000077 0.000088 0.007028 0.000177 -0.002456 0.006538 8 C 0.004388 -0.001797 -0.037812 -0.033460 0.361622 0.368131 9 C -0.031642 -0.037294 0.375312 0.363821 -0.031144 -0.038926 10 C 0.352061 0.358890 -0.041777 -0.030290 0.004501 -0.003444 11 C -0.020386 -0.021424 -0.001811 0.002409 0.000255 -0.001101 12 O 0.002629 0.000615 0.000098 -0.000030 0.000001 -0.000012 13 H 0.558176 -0.027845 -0.005087 -0.001122 -0.000161 0.000002 14 H -0.027845 0.562163 0.005397 -0.006598 -0.000065 0.003530 15 H -0.005087 0.005397 0.598492 -0.035781 -0.003086 0.005161 16 H -0.001122 -0.006598 -0.035781 0.605189 -0.003039 -0.002881 17 H -0.000161 -0.000065 -0.003086 -0.003039 0.605055 -0.035694 18 H 0.000002 0.003530 0.005161 -0.002881 -0.035694 0.612233 19 H -0.000105 -0.000049 -0.000046 0.000016 -0.000178 0.000062 20 H -0.000005 -0.000018 0.000000 0.000000 0.000004 -0.000122 21 H -0.000016 0.000361 -0.000003 0.000011 -0.000150 0.003273 22 H 0.000000 0.000000 -0.000000 0.000000 0.000001 -0.000006 23 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000002 24 H -0.000000 -0.000001 -0.000001 0.000004 0.000352 0.001300 25 H 0.000000 -0.000000 0.000000 -0.000000 -0.000032 -0.000044 26 H -0.000000 -0.000000 -0.000013 0.000003 0.000079 -0.000118 27 H -0.000000 0.000000 0.000011 -0.000004 0.006088 -0.000074 19 20 21 22 23 24 1 C -0.002538 0.000046 0.000275 -0.004625 0.004776 -0.041013 2 C -0.002454 0.004855 -0.006763 -0.040033 -0.033306 0.372234 3 C -0.010501 -0.034669 -0.039509 0.369101 0.368144 -0.039638 4 C -0.068865 0.368501 0.358181 -0.042597 -0.030512 -0.004832 5 C 0.339625 -0.037304 -0.047092 -0.006002 0.003927 -0.001170 6 C -0.043208 0.005105 -0.006787 -0.001194 0.000210 -0.005083 7 H -0.005920 -0.000123 -0.000131 -0.000137 0.000012 -0.000041 8 C 0.006091 -0.000036 0.002848 0.000106 -0.000011 0.003195 9 C -0.000128 -0.000024 0.000052 0.000000 -0.000000 -0.000063 10 C 0.004411 0.000209 0.000998 0.000000 0.000003 0.000005 11 C -0.026416 -0.000826 -0.002990 -0.000033 -0.000065 -0.000030 12 O 0.000741 0.002081 -0.000070 -0.000006 0.000000 0.000000 13 H -0.000105 -0.000005 -0.000016 0.000000 -0.000000 -0.000000 14 H -0.000049 -0.000018 0.000361 0.000000 -0.000000 -0.000001 15 H -0.000046 0.000000 -0.000003 -0.000000 -0.000000 -0.000001 16 H 0.000016 0.000000 0.000011 0.000000 0.000000 0.000004 17 H -0.000178 0.000004 -0.000150 0.000001 -0.000000 0.000352 18 H 0.000062 -0.000122 0.003273 -0.000006 -0.000002 0.001300 19 H 0.643936 -0.007650 0.010176 0.010746 0.000073 0.000309 20 H -0.007650 0.590967 -0.033843 -0.003562 -0.002624 0.000033 21 H 0.010176 -0.033843 0.629883 0.005865 -0.003756 0.004970 22 H 0.010746 -0.003562 0.005865 0.605546 -0.033921 0.005329 23 H 0.000073 -0.002624 -0.003756 -0.033921 0.596773 -0.003111 24 H 0.000309 0.000033 0.004970 0.005329 -0.003111 0.608417 25 H -0.000076 -0.000166 -0.000009 -0.003324 -0.003008 -0.034946 26 H 0.004863 -0.000031 0.000137 0.005840 0.000014 0.005735 27 H -0.000087 0.000014 -0.000024 -0.000001 -0.000168 -0.003418 25 26 27 1 C -0.031490 0.365090 0.364588 2 C 0.366624 -0.042050 -0.033863 3 C -0.033867 -0.005574 0.005019 4 C 0.004971 -0.000766 0.000105 5 C 0.000251 -0.003367 0.004127 6 C 0.004622 -0.033732 -0.033629 7 H -0.000156 -0.006872 -0.001289 8 C -0.000012 0.005361 -0.007907 9 C 0.000000 -0.000159 0.000107 10 C -0.000000 0.000000 0.000008 11 C 0.000005 -0.000126 -0.000059 12 O -0.000000 0.000001 0.000000 13 H 0.000000 -0.000000 -0.000000 14 H -0.000000 -0.000000 0.000000 15 H 0.000000 -0.000013 0.000011 16 H -0.000000 0.000003 -0.000004 17 H -0.000032 0.000079 0.006088 18 H -0.000044 -0.000118 -0.000074 19 H -0.000076 0.004863 -0.000087 20 H -0.000166 -0.000031 0.000014 21 H -0.000009 0.000137 -0.000024 22 H -0.003324 0.005840 -0.000001 23 H -0.003008 0.000014 -0.000168 24 H -0.034946 0.005735 -0.003418 25 H 0.607458 -0.004519 -0.002894 26 H -0.004519 0.613835 -0.034479 27 H -0.002894 -0.034479 0.608192 Mulliken charges: 1 1 C -0.269762 2 C -0.255003 3 C -0.257210 4 C -0.277594 5 C -0.156926 6 C -0.087897 7 H 0.124667 8 C -0.261582 9 C -0.268857 10 C -0.341934 11 C 0.427433 12 O -0.455866 13 H 0.165264 14 H 0.162704 15 H 0.140605 16 H 0.137353 17 H 0.131147 18 H 0.130958 19 H 0.147173 20 H 0.149187 21 H 0.124114 22 H 0.132907 23 H 0.136551 24 H 0.131466 25 H 0.130612 26 H 0.130847 27 H 0.129641 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009273 2 C 0.007075 3 C 0.012248 4 C -0.004294 5 C -0.009753 6 C 0.036770 8 C 0.000523 9 C 0.009101 10 C -0.013966 11 C 0.427433 12 O -0.455866 Electronic spatial extent (au): = 1823.3792 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6324 Y= 2.4721 Z= -1.1657 Tot= 3.1836 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.1224 YY= -73.3967 ZZ= -68.1221 XY= -7.1123 XZ= 2.9089 YZ= 2.5881 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4247 YY= -2.8496 ZZ= 2.4249 XY= -7.1123 XZ= 2.9089 YZ= 2.5881 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6220 YYY= 6.6182 ZZZ= 1.1098 XYY= 12.1338 XXY= 11.5956 XXZ= -4.8766 XZZ= -2.0424 YZZ= -0.3118 YYZ= -4.8587 XYZ= -5.2644 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1427.7357 YYYY= -752.9508 ZZZZ= -271.7972 XXXY= -22.5238 XXXZ= 7.4937 YYYX= -16.5422 YYYZ= 8.8138 ZZZX= -2.8057 ZZZY= -5.8069 XXYY= -391.4228 XXZZ= -282.7946 YYZZ= -171.5559 XXYZ= 10.2076 YYXZ= 11.4420 ZZXY= -1.9223 N-N= 6.468559570037D+02 E-N=-2.373514543182D+03 KE= 4.607461093413D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005646735 -0.009963383 -0.002014918 2 6 -0.008510961 -0.007510899 0.005896588 3 6 -0.000551296 -0.002538701 0.006558671 4 6 0.003922170 0.038360336 0.023055952 5 6 0.013885915 -0.048296320 -0.005040910 6 6 -0.007821249 0.003755334 -0.016023554 7 1 0.002817643 0.002923696 0.009588184 8 6 -0.009110976 0.003352755 0.003754412 9 6 -0.006613134 0.002403253 -0.003760584 10 6 0.022181114 -0.041376559 -0.003302546 11 6 0.043809946 0.007466104 -0.004021139 12 8 -0.086345060 0.029073524 0.017383187 13 1 0.005997336 0.001359959 0.001803473 14 1 0.004791047 -0.000620116 0.005630775 15 1 -0.002494937 0.001945556 0.011097584 16 1 0.008684057 -0.007770999 -0.001154656 17 1 0.010663505 0.000333356 0.002912170 18 1 -0.001210208 -0.000115826 -0.009867105 19 1 0.003402531 0.011527523 -0.027350499 20 1 -0.010686092 0.002098281 -0.006013734 21 1 0.005438957 -0.006350684 0.001317702 22 1 -0.005472709 0.007339287 0.003415797 23 1 0.002642567 0.000931086 -0.012263092 24 1 0.005613458 -0.008704372 -0.001907293 25 1 0.003945191 0.010244886 -0.004023485 26 1 -0.004420592 0.008811709 0.002474316 27 1 0.011088507 0.001321215 0.001854706 ------------------------------------------------------------------- Cartesian Forces: Max 0.086345060 RMS 0.016016435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091954948 RMS 0.009444081 Search for a local minimum. Step number 1 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00427 0.00462 0.00538 0.00606 Eigenvalues --- 0.00644 0.01678 0.01936 0.02484 0.02672 Eigenvalues --- 0.03149 0.03569 0.03896 0.04179 0.04267 Eigenvalues --- 0.04316 0.04578 0.04709 0.04832 0.04898 Eigenvalues --- 0.05141 0.05358 0.05383 0.05708 0.05854 Eigenvalues --- 0.06119 0.06909 0.07051 0.07836 0.07841 Eigenvalues --- 0.07961 0.08013 0.08300 0.08302 0.08417 Eigenvalues --- 0.08792 0.09038 0.10709 0.11783 0.11944 Eigenvalues --- 0.12647 0.14169 0.16238 0.17176 0.18144 Eigenvalues --- 0.19552 0.21392 0.25000 0.25376 0.26983 Eigenvalues --- 0.27411 0.27462 0.28040 0.28113 0.28261 Eigenvalues --- 0.28637 0.28886 0.28955 0.31726 0.31759 Eigenvalues --- 0.31888 0.31899 0.31906 0.31910 0.31920 Eigenvalues --- 0.31922 0.31968 0.31974 0.31984 0.32010 Eigenvalues --- 0.32055 0.32091 0.34813 0.34813 0.74643 RFO step: Lambda=-4.83891072D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.801 Iteration 1 RMS(Cart)= 0.04937166 RMS(Int)= 0.00128728 Iteration 2 RMS(Cart)= 0.00149823 RMS(Int)= 0.00060749 Iteration 3 RMS(Cart)= 0.00000236 RMS(Int)= 0.00060749 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060749 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89509 0.00414 0.00000 0.00832 0.00792 2.90300 R2 2.90813 -0.00064 0.00000 0.00092 0.00078 2.90891 R3 2.11016 -0.01014 0.00000 -0.02209 -0.02209 2.08807 R4 2.10902 -0.01107 0.00000 -0.02407 -0.02407 2.08495 R5 2.89719 0.00104 0.00000 0.00360 0.00308 2.90026 R6 2.10826 -0.01038 0.00000 -0.02255 -0.02255 2.08570 R7 2.11029 -0.01154 0.00000 -0.02515 -0.02515 2.08514 R8 2.89592 0.00190 0.00000 0.00165 0.00178 2.89770 R9 2.10892 -0.00971 0.00000 -0.02112 -0.02112 2.08780 R10 2.11049 -0.01227 0.00000 -0.02675 -0.02675 2.08373 R11 2.91337 0.00950 0.00000 0.02394 0.02436 2.93773 R12 2.10987 -0.01209 0.00000 -0.02633 -0.02633 2.08354 R13 2.10744 -0.00697 0.00000 -0.01513 -0.01513 2.09231 R14 2.92053 -0.00210 0.00000 -0.00070 0.00009 2.92063 R15 2.92150 -0.01938 0.00000 -0.04299 -0.04233 2.87918 R16 2.11287 -0.00683 0.00000 -0.01494 -0.01494 2.09794 R17 2.11347 -0.00964 0.00000 -0.02110 -0.02110 2.09237 R18 2.90208 -0.00052 0.00000 0.00076 0.00095 2.90303 R19 2.91228 -0.00366 0.00000 -0.01259 -0.01328 2.89900 R20 2.10873 -0.01100 0.00000 -0.02392 -0.02392 2.08481 R21 2.10678 -0.00928 0.00000 -0.02012 -0.02012 2.08666 R22 2.90942 0.00303 0.00000 0.00212 0.00175 2.91116 R23 2.11008 -0.01114 0.00000 -0.02427 -0.02427 2.08582 R24 2.10990 -0.01124 0.00000 -0.02447 -0.02447 2.08543 R25 3.21580 -0.05101 0.00000 -0.18214 -0.18221 3.03358 R26 2.05980 0.00213 0.00000 0.00430 0.00430 2.06410 R27 2.05980 0.00429 0.00000 0.00865 0.00865 2.06845 R28 2.40940 -0.09195 0.00000 -0.09261 -0.09261 2.31679 A1 1.97830 -0.00254 0.00000 -0.00632 -0.00691 1.97139 A2 1.88406 0.00252 0.00000 0.01046 0.01090 1.89496 A3 1.92072 0.00090 0.00000 0.00432 0.00419 1.92491 A4 1.89755 -0.00093 0.00000 -0.00259 -0.00253 1.89502 A5 1.92351 0.00064 0.00000 -0.00486 -0.00453 1.91897 A6 1.85501 -0.00045 0.00000 -0.00041 -0.00055 1.85447 A7 1.91547 0.00266 0.00000 0.01344 0.01319 1.92867 A8 1.92068 0.00106 0.00000 -0.00248 -0.00245 1.91823 A9 1.91855 -0.00196 0.00000 0.00043 0.00036 1.91891 A10 1.92382 -0.00396 0.00000 -0.01842 -0.01845 1.90538 A11 1.91668 0.00231 0.00000 0.01165 0.01174 1.92842 A12 1.86817 -0.00020 0.00000 -0.00509 -0.00507 1.86310 A13 1.91561 0.00396 0.00000 0.01261 0.01247 1.92808 A14 1.92191 -0.00340 0.00000 -0.00951 -0.00933 1.91258 A15 1.91801 0.00214 0.00000 0.01029 0.01024 1.92825 A16 1.91737 0.00048 0.00000 -0.00200 -0.00203 1.91534 A17 1.92002 -0.00362 0.00000 -0.00909 -0.00908 1.91094 A18 1.87050 0.00031 0.00000 -0.00278 -0.00281 1.86769 A19 1.96701 -0.01045 0.00000 -0.03392 -0.03334 1.93367 A20 1.91495 0.00478 0.00000 0.01757 0.01699 1.93195 A21 1.88271 0.00207 0.00000 0.00394 0.00416 1.88687 A22 1.91286 0.00114 0.00000 -0.00726 -0.00749 1.90537 A23 1.92038 0.00569 0.00000 0.02992 0.02996 1.95034 A24 1.86286 -0.00279 0.00000 -0.00862 -0.00858 1.85428 A25 1.97534 0.00458 0.00000 0.00271 -0.00010 1.97524 A26 2.15146 -0.01420 0.00000 -0.07064 -0.07132 2.08014 A27 1.56994 0.01697 0.00000 0.13319 0.13351 1.70345 A28 1.95052 0.00290 0.00000 0.00401 0.00225 1.95277 A29 1.85509 -0.00124 0.00000 0.00269 0.00092 1.85600 A30 1.89717 -0.00577 0.00000 -0.03965 -0.03719 1.85998 A31 1.97082 -0.00115 0.00000 -0.01315 -0.01267 1.95815 A32 1.83685 0.00231 0.00000 0.02154 0.02136 1.85821 A33 1.99119 0.00404 0.00000 0.00809 0.00720 1.99839 A34 1.89897 -0.00145 0.00000 -0.01680 -0.01692 1.88205 A35 1.91572 -0.00410 0.00000 -0.00474 -0.00459 1.91112 A36 1.84200 0.00054 0.00000 0.00613 0.00634 1.84834 A37 1.93024 -0.00567 0.00000 -0.01364 -0.01338 1.91685 A38 1.93791 0.00136 0.00000 0.00334 0.00347 1.94138 A39 1.90174 0.00351 0.00000 0.01307 0.01264 1.91438 A40 1.91139 0.00421 0.00000 0.01439 0.01426 1.92565 A41 1.92386 -0.00211 0.00000 -0.01542 -0.01534 1.90852 A42 1.85743 -0.00113 0.00000 -0.00148 -0.00142 1.85600 A43 1.96863 -0.00163 0.00000 -0.00350 -0.00346 1.96517 A44 1.92210 -0.00075 0.00000 -0.00783 -0.00790 1.91420 A45 1.89918 0.00192 0.00000 0.01087 0.01093 1.91011 A46 1.89238 0.00179 0.00000 0.00901 0.00882 1.90120 A47 1.92046 -0.00093 0.00000 -0.00785 -0.00767 1.91280 A48 1.85790 -0.00035 0.00000 -0.00071 -0.00067 1.85722 A49 1.94705 0.00279 0.00000 0.01309 0.01248 1.95954 A50 1.91063 0.00452 0.00000 0.02469 0.02431 1.93494 A51 1.91063 0.00184 0.00000 0.01429 0.01506 1.92569 A52 1.89225 -0.00461 0.00000 -0.01994 -0.01994 1.87231 A53 1.89225 -0.00376 0.00000 -0.02595 -0.02600 1.86625 A54 1.91063 -0.00098 0.00000 -0.00730 -0.00805 1.90258 A55 1.97246 0.00926 0.00000 0.03647 0.03788 2.01034 A56 2.09440 0.00997 0.00000 0.02094 0.02023 2.11463 A57 2.21633 -0.01923 0.00000 -0.05740 -0.05811 2.15822 D1 -0.99067 0.00352 0.00000 0.02146 0.02170 -0.96897 D2 1.12936 0.00099 0.00000 0.00565 0.00566 1.13502 D3 -3.10048 0.00021 0.00000 -0.00180 -0.00177 -3.10225 D4 1.11219 0.00248 0.00000 0.02146 0.02165 1.13384 D5 -3.05096 -0.00004 0.00000 0.00565 0.00561 -3.04535 D6 -0.99762 -0.00083 0.00000 -0.00181 -0.00182 -0.99944 D7 3.12967 0.00384 0.00000 0.02914 0.02947 -3.12404 D8 -1.03348 0.00131 0.00000 0.01333 0.01342 -1.02005 D9 1.01987 0.00053 0.00000 0.00588 0.00599 1.02586 D10 0.84668 0.00081 0.00000 0.01845 0.01884 0.86551 D11 2.91577 -0.00011 0.00000 0.00453 0.00475 2.92051 D12 -1.35659 0.00405 0.00000 0.02949 0.03001 -1.32658 D13 -1.24852 -0.00009 0.00000 0.01107 0.01126 -1.23726 D14 0.82057 -0.00101 0.00000 -0.00285 -0.00283 0.81774 D15 2.83139 0.00314 0.00000 0.02211 0.02244 2.85383 D16 3.00799 0.00063 0.00000 0.01576 0.01587 3.02386 D17 -1.20610 -0.00029 0.00000 0.00184 0.00178 -1.20432 D18 0.80472 0.00386 0.00000 0.02681 0.02705 0.83177 D19 1.05413 0.00083 0.00000 -0.01440 -0.01471 1.03942 D20 -1.05876 -0.00014 0.00000 -0.01395 -0.01418 -1.07294 D21 -3.11537 0.00024 0.00000 -0.01105 -0.01125 -3.12662 D22 -1.06402 0.00034 0.00000 -0.00817 -0.00821 -1.07223 D23 3.10628 -0.00063 0.00000 -0.00772 -0.00768 3.09859 D24 1.04967 -0.00025 0.00000 -0.00482 -0.00476 1.04491 D25 -3.11812 0.00156 0.00000 0.00207 0.00205 -3.11607 D26 1.05217 0.00059 0.00000 0.00251 0.00258 1.05475 D27 -1.00443 0.00097 0.00000 0.00542 0.00550 -0.99893 D28 -1.00473 0.00082 0.00000 -0.00579 -0.00619 -1.01093 D29 -3.14145 0.00311 0.00000 0.01425 0.01419 -3.12726 D30 1.11875 0.00274 0.00000 0.01294 0.01290 1.13164 D31 1.11089 -0.00056 0.00000 -0.01079 -0.01110 1.09979 D32 -1.02582 0.00174 0.00000 0.00925 0.00928 -1.01654 D33 -3.04881 0.00136 0.00000 0.00794 0.00799 -3.04082 D34 -3.11722 -0.00207 0.00000 -0.02084 -0.02109 -3.13831 D35 1.02926 0.00023 0.00000 -0.00080 -0.00071 1.02855 D36 -0.99373 -0.00014 0.00000 -0.00211 -0.00200 -0.99574 D37 0.86235 0.00543 0.00000 0.05302 0.05303 0.91539 D38 -2.98183 -0.00259 0.00000 -0.03692 -0.03490 -3.01673 D39 -1.01811 -0.00146 0.00000 -0.01013 -0.01188 -1.02999 D40 3.00024 0.00519 0.00000 0.04698 0.04708 3.04732 D41 -0.84394 -0.00283 0.00000 -0.04295 -0.04086 -0.88480 D42 1.11978 -0.00170 0.00000 -0.01617 -0.01784 1.10194 D43 -1.23965 0.00581 0.00000 0.04975 0.04974 -1.18991 D44 1.19936 -0.00221 0.00000 -0.04018 -0.03819 1.16116 D45 -3.12011 -0.00108 0.00000 -0.01340 -0.01518 -3.13528 D46 -0.76950 -0.00975 0.00000 -0.06720 -0.06766 -0.83716 D47 -2.80205 -0.01100 0.00000 -0.07527 -0.07588 -2.87793 D48 1.47355 -0.00861 0.00000 -0.07068 -0.07171 1.40184 D49 2.99294 0.00451 0.00000 0.04306 0.04395 3.03689 D50 0.96039 0.00327 0.00000 0.03499 0.03573 0.99612 D51 -1.04720 0.00565 0.00000 0.03957 0.03990 -1.00730 D52 0.92576 0.01064 0.00000 0.08713 0.08692 1.01268 D53 -1.10679 0.00940 0.00000 0.07905 0.07871 -1.02809 D54 -3.11438 0.01178 0.00000 0.08364 0.08287 -3.03150 D55 -1.62342 0.00514 0.00000 0.06998 0.06878 -1.55464 D56 1.51817 0.00628 0.00000 0.07042 0.06924 1.58741 D57 0.82420 -0.00207 0.00000 -0.01876 -0.01844 0.80576 D58 -2.31740 -0.00093 0.00000 -0.01832 -0.01798 -2.33538 D59 2.86613 -0.00547 0.00000 -0.03773 -0.03858 2.82755 D60 -0.27546 -0.00432 0.00000 -0.03728 -0.03812 -0.31359 D61 -2.90478 -0.00582 0.00000 -0.04181 -0.04172 -2.94650 D62 -0.77912 -0.00345 0.00000 -0.03062 -0.03048 -0.80961 D63 1.26114 -0.00191 0.00000 -0.02257 -0.02241 1.23873 D64 1.14662 -0.00404 0.00000 -0.02644 -0.02641 1.12021 D65 -3.01091 -0.00166 0.00000 -0.01525 -0.01517 -3.02609 D66 -0.97065 -0.00012 0.00000 -0.00720 -0.00710 -0.97775 D67 -0.89697 -0.00061 0.00000 -0.00774 -0.00776 -0.90473 D68 1.22868 0.00177 0.00000 0.00345 0.00347 1.23215 D69 -3.01424 0.00331 0.00000 0.01151 0.01155 -3.00270 D70 -1.04720 0.00101 0.00000 0.01022 0.01059 -1.03660 D71 1.06948 0.00165 0.00000 0.01379 0.01391 1.08338 D72 3.09977 0.00192 0.00000 0.01482 0.01491 3.11468 D73 3.09480 0.00022 0.00000 0.00536 0.00560 3.10039 D74 -1.07171 0.00086 0.00000 0.00892 0.00891 -1.06281 D75 0.95858 0.00113 0.00000 0.00995 0.00992 0.96850 D76 1.05693 0.00033 0.00000 0.00762 0.00798 1.06491 D77 -3.10958 0.00098 0.00000 0.01119 0.01129 -3.09828 D78 -1.07928 0.00124 0.00000 0.01222 0.01230 -1.06698 D79 0.80452 0.00058 0.00000 0.00408 0.00400 0.80852 D80 2.89892 -0.00041 0.00000 0.00381 0.00346 2.90238 D81 -1.28987 0.00228 0.00000 0.01874 0.01854 -1.27133 D82 -1.32895 0.00134 0.00000 0.00996 0.01010 -1.31885 D83 0.76545 0.00035 0.00000 0.00969 0.00956 0.77501 D84 2.85984 0.00304 0.00000 0.02462 0.02464 2.88448 D85 2.92876 0.00125 0.00000 0.00999 0.01014 2.93890 D86 -1.26003 0.00026 0.00000 0.00972 0.00961 -1.25042 D87 0.83436 0.00295 0.00000 0.02465 0.02468 0.85905 D88 -0.70965 0.00215 0.00000 0.00542 0.00442 -0.70523 D89 2.43195 0.00091 0.00000 0.00494 0.00395 2.43590 D90 -2.81484 -0.00217 0.00000 -0.02028 -0.02029 -2.83512 D91 0.32676 -0.00341 0.00000 -0.02077 -0.02076 0.30600 D92 1.39554 0.00370 0.00000 0.01426 0.01358 1.40913 D93 -1.74605 0.00246 0.00000 0.01378 0.01312 -1.73294 Item Value Threshold Converged? Maximum Force 0.091955 0.000450 NO RMS Force 0.009444 0.000300 NO Maximum Displacement 0.248699 0.001800 NO RMS Displacement 0.049817 0.001200 NO Predicted change in Energy=-2.735340D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008207 -0.024985 -0.009711 2 6 0 0.004868 -0.002827 1.526277 3 6 0 1.446171 0.050855 2.050903 4 6 0 2.159114 1.305638 1.532692 5 6 0 2.159164 1.338066 -0.021551 6 6 0 0.751259 1.159696 -0.633633 7 1 0 0.876136 0.921772 -1.707770 8 6 0 -0.002812 2.497175 -0.583675 9 6 0 0.709889 3.529644 -1.466562 10 6 0 2.164521 3.781489 -1.026307 11 6 0 2.959291 2.415997 -0.742107 12 8 0 4.125320 2.227512 -1.070597 13 1 0 2.716173 4.323346 -1.797758 14 1 0 2.186051 4.361819 -0.098484 15 1 0 0.707588 3.186374 -2.515590 16 1 0 0.147911 4.479212 -1.447998 17 1 0 -1.051409 2.376888 -0.904766 18 1 0 -0.036790 2.866411 0.456421 19 1 0 2.695878 0.380671 -0.188383 20 1 0 3.199668 1.340378 1.895576 21 1 0 1.651864 2.191498 1.961460 22 1 0 1.993315 -0.851337 1.723338 23 1 0 1.455633 0.051291 3.153526 24 1 0 -0.547790 0.878898 1.894108 25 1 0 -0.516623 -0.891950 1.920000 26 1 0 0.462238 -0.964316 -0.352159 27 1 0 -1.046168 -0.045414 -0.383221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536203 0.000000 3 C 2.523311 1.534754 0.000000 4 C 2.974364 2.520496 1.533399 0.000000 5 C 2.560380 2.972332 2.541720 1.554581 0.000000 6 C 1.539330 2.563937 2.986497 2.587725 1.545529 7 H 2.135841 3.474630 3.900136 3.506277 2.159351 8 C 2.586650 3.271386 3.876214 3.251568 2.516676 9 C 3.908128 4.683213 5.001664 4.005244 2.998577 10 C 4.499273 5.049835 4.889057 3.560666 2.641946 11 C 3.911629 4.441272 3.960346 2.654787 1.523594 12 O 4.825480 5.356892 4.653970 3.390122 2.399453 13 H 5.433907 6.092303 5.888912 4.528661 3.518105 14 H 4.905783 5.142718 4.873572 3.464348 3.024851 15 H 4.135773 5.196297 5.588367 4.693898 3.426885 16 H 4.730838 5.381026 5.791211 4.795938 3.993330 17 H 2.767379 3.562125 4.514899 4.170879 3.488123 18 H 2.928868 3.062492 3.559340 2.901098 2.717814 19 H 2.740174 3.213824 2.585527 2.026272 1.110180 20 H 3.973008 3.485302 2.182143 1.102563 2.181291 21 H 3.399139 2.777957 2.152363 1.107201 2.217664 22 H 2.773519 2.170881 1.104815 2.171722 2.804573 23 H 3.486361 2.180731 1.102663 2.166881 3.497408 24 H 2.175473 1.103708 2.164745 2.764065 3.347863 25 H 2.175753 1.103409 2.181416 3.484102 3.987786 26 H 1.104957 2.159205 2.788082 3.403636 2.879205 27 H 1.103309 2.180062 3.485108 3.971133 3.509840 6 7 8 9 10 6 C 0.000000 7 H 1.107236 0.000000 8 C 1.536219 2.125568 0.000000 9 C 2.512396 2.624274 1.534087 0.000000 10 C 3.004214 3.209721 2.557874 1.540521 0.000000 11 C 2.542728 2.739480 2.967448 2.612442 1.605303 12 O 3.565874 3.559233 4.165488 3.676616 2.502307 13 H 3.901891 3.868403 3.493105 2.182849 1.092276 14 H 3.549452 4.017413 2.916064 2.177890 1.094579 15 H 2.766061 2.410271 2.170705 1.103766 2.166744 16 H 3.470793 3.640491 2.167542 1.103559 2.175168 17 H 2.191958 2.545115 1.103233 2.178677 3.511393 18 H 2.173043 3.049391 1.104214 2.166857 2.807423 19 H 2.141651 2.431622 3.452358 3.936232 3.542600 20 H 3.524805 4.307916 4.211976 4.721848 3.945625 21 H 2.934316 3.959445 3.051082 3.798589 3.423104 22 H 3.338004 4.020511 4.529831 5.569168 5.390078 23 H 4.008401 4.972500 4.698519 5.830976 5.646937 24 H 2.855845 3.873361 3.009190 4.461200 4.930566 25 H 3.512523 4.288366 4.244827 5.702949 6.140871 26 H 2.161987 2.359305 3.500256 4.636690 5.086738 27 H 2.178471 2.526881 2.755636 4.127759 5.036593 11 12 13 14 15 11 C 0.000000 12 O 1.225991 0.000000 13 H 2.193509 2.628113 0.000000 14 H 2.190519 3.043195 1.780461 0.000000 15 H 2.967977 3.832533 2.417106 3.067560 0.000000 16 H 3.557948 4.586106 2.596651 2.447240 1.767603 17 H 4.014188 5.181538 4.333683 3.882163 2.518749 18 H 3.258197 4.479189 3.844840 2.735907 3.080475 19 H 2.125688 2.496483 4.258542 4.014667 4.152247 20 H 2.858691 3.231411 4.772063 3.759362 5.392267 21 H 3.011485 3.913138 4.450758 3.039575 4.682457 22 H 4.205592 4.672347 6.300634 5.525684 5.993723 23 H 4.798831 5.450355 6.659927 5.448829 6.521287 24 H 4.648862 5.696155 6.012283 4.855414 5.132821 25 H 5.487378 6.342109 7.174400 6.243462 6.148649 26 H 4.220646 4.911424 5.927001 5.603891 4.687094 27 H 4.714981 5.690603 5.936513 5.472844 4.250542 16 17 18 19 20 16 H 0.000000 17 H 2.480572 0.000000 18 H 2.502409 1.766894 0.000000 19 H 4.987665 4.305839 3.749953 0.000000 20 H 5.508628 5.194990 3.856761 2.348985 0.000000 21 H 4.372631 3.944275 2.360551 2.998480 1.767609 22 H 6.471293 5.157394 4.421318 2.380361 2.507702 23 H 6.518484 5.306919 4.174518 3.579812 2.507158 24 H 4.961444 3.214234 2.505648 3.886693 3.775765 25 H 6.374511 4.353229 4.061721 4.047840 4.335286 26 H 5.561623 3.709466 3.946809 2.612462 4.225807 27 H 4.799146 2.477818 3.194146 3.771262 5.014026 21 22 23 24 25 21 H 0.000000 22 H 3.071178 0.000000 23 H 2.457644 1.774620 0.000000 24 H 2.562407 3.078975 2.506945 0.000000 25 H 3.769842 2.517959 2.510196 1.771312 0.000000 26 H 4.089890 2.581598 3.782607 3.076249 2.475098 27 H 4.216714 3.784913 4.333237 2.507780 2.510353 26 27 26 H 0.000000 27 H 1.766531 0.000000 Stoichiometry C10H16O Framework group C1[X(C10H16O)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.785309 0.941756 0.931845 2 6 0 2.649101 0.378752 -0.206931 3 6 0 2.326702 -1.102883 -0.444180 4 6 0 0.848526 -1.277750 -0.812596 5 6 0 -0.069819 -0.707723 0.304737 6 6 0 0.277000 0.747306 0.693666 7 1 0 -0.223924 0.969732 1.655733 8 6 0 -0.335474 1.712333 -0.332768 9 6 0 -1.866028 1.619696 -0.285364 10 6 0 -2.382933 0.201153 -0.591549 11 6 0 -1.574668 -0.927990 0.213897 12 8 0 -2.104814 -1.906218 0.728746 13 1 0 -3.435958 0.103430 -0.318322 14 1 0 -2.268607 -0.023669 -1.656672 15 1 0 -2.226052 1.924363 0.712564 16 1 0 -2.299774 2.335028 -1.005091 17 1 0 -0.008428 2.750051 -0.150267 18 1 0 0.015761 1.449560 -1.346116 19 1 0 0.294346 -1.348277 1.135143 20 1 0 0.609473 -2.342578 -0.969563 21 1 0 0.673972 -0.774792 -1.783398 22 1 0 2.554897 -1.682248 0.468442 23 1 0 2.957718 -1.510592 -1.251309 24 1 0 2.460854 0.943918 -1.136081 25 1 0 3.718434 0.507809 0.032613 26 1 0 2.062472 0.428801 1.870454 27 1 0 2.007041 2.011307 1.087361 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6935734 0.9235950 0.7077956 Standard basis: 6-31G(d) (6D, 7F) There are 197 symmetry adapted cartesian basis functions of A symmetry. There are 197 symmetry adapted basis functions of A symmetry. 197 basis functions, 372 primitive gaussians, 197 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 653.3953711275 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 197 RedAO= T EigKep= 2.86D-03 NBF= 197 NBsUse= 197 1.00D-06 EigRej= -1.00D+00 NBFU= 197 Initial guess from the checkpoint file: "/scratch/webmo-13362/556642/Gau-3861.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999895 0.011503 -0.000822 0.008752 Ang= 1.66 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -465.929903598 A.U. after 13 cycles NFock= 13 Conv=0.21D-08 -V/T= 2.0102 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 -0.000966721 -0.003033980 0.001615675 2 6 -0.002423109 -0.002833240 0.001488137 3 6 -0.000432240 -0.000596769 0.002426958 4 6 -0.000167306 0.019753363 0.004567902 5 6 0.007434716 -0.035760364 0.003003886 6 6 -0.006337767 0.004153578 -0.006634061 7 1 0.001201822 0.000546790 0.003538496 8 6 -0.002452588 0.001286513 0.002906095 9 6 -0.003690173 0.005308021 -0.000499425 10 6 0.014488150 -0.027782875 -0.002083362 11 6 0.000848651 0.017808535 0.001125939 12 8 -0.020135944 0.008754982 0.003356904 13 1 0.002350530 0.002241875 0.001881651 14 1 0.000772886 0.001156290 0.002359732 15 1 -0.000796646 0.000222175 0.003482311 16 1 0.003249512 -0.002293801 -0.001101441 17 1 0.003862802 -0.000448852 -0.000162172 18 1 -0.001449474 -0.000029305 -0.003379779 19 1 0.001500048 0.007933680 -0.011317176 20 1 -0.003170148 -0.000162543 -0.002512203 21 1 0.002648719 -0.002513492 -0.001766649 22 1 -0.001519821 0.002464246 0.001362094 23 1 0.000472253 -0.000292756 -0.003517249 24 1 0.000955840 -0.002895961 -0.000411542 25 1 0.001561288 0.003339534 -0.001287169 26 1 -0.001329448 0.002755669 0.001268195 27 1 0.003524170 0.000918688 0.000288251 ------------------------------------------------------------------- Cartesian Forces: Max 0.035760364 RMS 0.007149340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026602906 RMS 0.003416730 Search for a local minimum. Step number 2 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.80D-02 DEPred=-2.74D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 4.14D-01 DXNew= 5.0454D-01 1.2415D+00 Trust test= 1.03D+00 RLast= 4.14D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00427 0.00467 0.00534 0.00598 Eigenvalues --- 0.00661 0.01683 0.01969 0.02455 0.02661 Eigenvalues --- 0.03429 0.03647 0.03952 0.04145 0.04208 Eigenvalues --- 0.04249 0.04624 0.04774 0.04854 0.04892 Eigenvalues --- 0.05207 0.05383 0.05553 0.05668 0.05842 Eigenvalues --- 0.06177 0.06739 0.07119 0.07849 0.07954 Eigenvalues --- 0.07973 0.07979 0.08097 0.08270 0.08359 Eigenvalues --- 0.08753 0.09379 0.10606 0.11732 0.11994 Eigenvalues --- 0.12453 0.13999 0.15714 0.16487 0.17260 Eigenvalues --- 0.19368 0.21197 0.24722 0.25271 0.26921 Eigenvalues --- 0.27392 0.27637 0.27993 0.28093 0.28551 Eigenvalues --- 0.28676 0.28921 0.29141 0.31539 0.31738 Eigenvalues --- 0.31889 0.31901 0.31907 0.31915 0.31921 Eigenvalues --- 0.31948 0.31970 0.31975 0.31981 0.32010 Eigenvalues --- 0.32082 0.32318 0.34791 0.34814 0.76235 RFO step: Lambda=-4.98427193D-03 EMin= 2.30041459D-03 Quartic linear search produced a step of 0.60462. Iteration 1 RMS(Cart)= 0.06875283 RMS(Int)= 0.00259707 Iteration 2 RMS(Cart)= 0.00321971 RMS(Int)= 0.00147941 Iteration 3 RMS(Cart)= 0.00000831 RMS(Int)= 0.00147940 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00147940 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90300 0.00129 0.00479 -0.00262 0.00094 2.90395 R2 2.90891 0.00003 0.00047 0.00161 0.00181 2.91072 R3 2.08807 -0.00330 -0.01336 0.00218 -0.01118 2.07689 R4 2.08495 -0.00343 -0.01455 0.00322 -0.01133 2.07362 R5 2.90026 0.00070 0.00186 -0.00005 0.00007 2.90034 R6 2.08570 -0.00293 -0.01363 0.00443 -0.00921 2.07650 R7 2.08514 -0.00389 -0.01520 0.00184 -0.01336 2.07178 R8 2.89770 0.00160 0.00108 0.00462 0.00597 2.90367 R9 2.08780 -0.00317 -0.01277 0.00205 -0.01072 2.07708 R10 2.08373 -0.00351 -0.01618 0.00502 -0.01116 2.07257 R11 2.93773 -0.00125 0.01473 -0.02501 -0.00908 2.92865 R12 2.08354 -0.00382 -0.01592 0.00316 -0.01276 2.07078 R13 2.09231 -0.00391 -0.00915 -0.00650 -0.01565 2.07665 R14 2.92063 -0.00000 0.00006 0.01345 0.01601 2.93663 R15 2.87918 -0.00278 -0.02559 0.02614 0.00240 2.88158 R16 2.09794 -0.00442 -0.00903 -0.00932 -0.01835 2.07959 R17 2.09237 -0.00341 -0.01276 0.00073 -0.01203 2.08034 R18 2.90303 0.00083 0.00058 0.01031 0.01113 2.91416 R19 2.89900 0.00075 -0.00803 0.01091 0.00092 2.89993 R20 2.08481 -0.00358 -0.01446 0.00240 -0.01207 2.07274 R21 2.08666 -0.00315 -0.01216 0.00136 -0.01080 2.07586 R22 2.91116 0.00241 0.00106 -0.00003 0.00012 2.91128 R23 2.08582 -0.00338 -0.01467 0.00363 -0.01104 2.07477 R24 2.08543 -0.00365 -0.01480 0.00247 -0.01232 2.07310 R25 3.03358 -0.02660 -0.11017 -0.06787 -0.17804 2.85554 R26 2.06410 0.00097 0.00260 0.00085 0.00345 2.06755 R27 2.06845 0.00263 0.00523 0.00473 0.00997 2.07842 R28 2.31679 -0.02140 -0.05600 0.02375 -0.03224 2.28455 A1 1.97139 -0.00149 -0.00418 0.00126 -0.00444 1.96695 A2 1.89496 0.00111 0.00659 -0.00212 0.00584 1.90080 A3 1.92491 0.00034 0.00254 -0.00316 -0.00114 1.92377 A4 1.89502 -0.00014 -0.00153 0.00267 0.00123 1.89625 A5 1.91897 0.00037 -0.00274 -0.00247 -0.00437 1.91461 A6 1.85447 -0.00010 -0.00033 0.00412 0.00352 1.85799 A7 1.92867 0.00132 0.00798 -0.00003 0.00775 1.93642 A8 1.91823 -0.00020 -0.00148 -0.00224 -0.00395 1.91428 A9 1.91891 -0.00038 0.00022 0.00091 0.00133 1.92024 A10 1.90538 -0.00119 -0.01115 0.01018 -0.00124 1.90414 A11 1.92842 0.00052 0.00710 -0.00751 -0.00010 1.92832 A12 1.86310 -0.00014 -0.00307 -0.00128 -0.00433 1.85877 A13 1.92808 0.00090 0.00754 0.00062 0.00790 1.93599 A14 1.91258 -0.00053 -0.00564 0.00382 -0.00131 1.91127 A15 1.92825 0.00027 0.00619 -0.00762 -0.00182 1.92643 A16 1.91534 -0.00033 -0.00123 -0.00746 -0.00892 1.90643 A17 1.91094 -0.00024 -0.00549 0.01300 0.00782 1.91876 A18 1.86769 -0.00012 -0.00170 -0.00250 -0.00423 1.86346 A19 1.93367 -0.00337 -0.02016 0.01231 -0.00631 1.92736 A20 1.93195 0.00150 0.01027 -0.00298 0.00609 1.93804 A21 1.88687 0.00167 0.00251 0.01296 0.01560 1.90247 A22 1.90537 0.00023 -0.00453 -0.00314 -0.00847 1.89690 A23 1.95034 0.00067 0.01811 -0.02948 -0.01133 1.93901 A24 1.85428 -0.00053 -0.00519 0.01007 0.00493 1.85921 A25 1.97524 0.00184 -0.00006 -0.01212 -0.01868 1.95657 A26 2.08014 -0.00817 -0.04312 -0.05385 -0.10017 1.97997 A27 1.70345 0.00796 0.08072 0.02730 0.10864 1.81210 A28 1.95277 0.00108 0.00136 -0.00122 -0.00545 1.94732 A29 1.85600 0.00024 0.00055 0.04084 0.03950 1.89551 A30 1.85998 -0.00132 -0.02248 0.02088 0.00298 1.86296 A31 1.95815 -0.00112 -0.00766 -0.01233 -0.01833 1.93982 A32 1.85821 0.00144 0.01292 0.00427 0.01679 1.87500 A33 1.99839 0.00211 0.00435 -0.00727 -0.00504 1.99336 A34 1.88205 -0.00077 -0.01023 -0.00686 -0.01763 1.86442 A35 1.91112 -0.00184 -0.00278 0.01822 0.01541 1.92653 A36 1.84834 0.00022 0.00383 0.00419 0.00917 1.85751 A37 1.91685 -0.00156 -0.00809 0.01934 0.01100 1.92785 A38 1.94138 0.00019 0.00210 -0.01234 -0.00947 1.93191 A39 1.91438 0.00114 0.00764 0.00015 0.00710 1.92148 A40 1.92565 0.00177 0.00862 -0.00682 0.00138 1.92703 A41 1.90852 -0.00124 -0.00927 0.00078 -0.00791 1.90061 A42 1.85600 -0.00027 -0.00086 -0.00173 -0.00261 1.85339 A43 1.96517 -0.00199 -0.00209 -0.01247 -0.01384 1.95133 A44 1.91420 0.00029 -0.00478 0.00249 -0.00290 1.91130 A45 1.91011 0.00134 0.00661 0.01005 0.01677 1.92688 A46 1.90120 0.00057 0.00533 -0.00668 -0.00232 1.89888 A47 1.91280 0.00030 -0.00463 0.00760 0.00346 1.91626 A48 1.85722 -0.00042 -0.00041 -0.00038 -0.00066 1.85657 A49 1.95954 0.00308 0.00755 0.01466 0.02021 1.97975 A50 1.93494 0.00156 0.01470 0.00206 0.01526 1.95020 A51 1.92569 -0.00092 0.00910 -0.02448 -0.01308 1.91261 A52 1.87231 -0.00225 -0.01206 0.01060 -0.00103 1.87128 A53 1.86625 -0.00083 -0.01572 0.01779 0.00226 1.86851 A54 1.90258 -0.00084 -0.00487 -0.02022 -0.02569 1.87689 A55 2.01034 0.00423 0.02290 0.00860 0.03457 2.04491 A56 2.11463 0.00479 0.01223 0.00457 0.01422 2.12885 A57 2.15822 -0.00902 -0.03514 -0.01314 -0.05035 2.10787 D1 -0.96897 0.00140 0.01312 -0.00371 0.01000 -0.95898 D2 1.13502 0.00063 0.00342 0.00750 0.01085 1.14587 D3 -3.10225 0.00012 -0.00107 0.00515 0.00402 -3.09823 D4 1.13384 0.00103 0.01309 -0.00100 0.01272 1.14656 D5 -3.04535 0.00026 0.00339 0.01020 0.01357 -3.03178 D6 -0.99944 -0.00025 -0.00110 0.00786 0.00675 -0.99270 D7 -3.12404 0.00175 0.01782 0.00098 0.01970 -3.10434 D8 -1.02005 0.00098 0.00812 0.01218 0.02055 -0.99950 D9 1.02586 0.00047 0.00362 0.00983 0.01373 1.03959 D10 0.86551 0.00065 0.01139 0.02875 0.04148 0.90699 D11 2.92051 -0.00001 0.00287 0.01631 0.02031 2.94083 D12 -1.32658 0.00239 0.01815 0.02021 0.03996 -1.28662 D13 -1.23726 0.00031 0.00681 0.02878 0.03611 -1.20115 D14 0.81774 -0.00035 -0.00171 0.01633 0.01495 0.83268 D15 2.85383 0.00205 0.01357 0.02024 0.03459 2.88843 D16 3.02386 0.00030 0.00960 0.02369 0.03361 3.05747 D17 -1.20432 -0.00036 0.00108 0.01125 0.01244 -1.19188 D18 0.83177 0.00204 0.01635 0.01515 0.03209 0.86386 D19 1.03942 -0.00068 -0.00889 -0.02501 -0.03470 1.00472 D20 -1.07294 -0.00050 -0.00857 -0.01860 -0.02779 -1.10074 D21 -3.12662 -0.00019 -0.00680 -0.01331 -0.02075 3.13581 D22 -1.07223 -0.00049 -0.00497 -0.02877 -0.03389 -1.10612 D23 3.09859 -0.00031 -0.00465 -0.02237 -0.02698 3.07161 D24 1.04491 -0.00001 -0.00288 -0.01708 -0.01994 1.02497 D25 -3.11607 0.00008 0.00124 -0.02894 -0.02783 3.13928 D26 1.05475 0.00026 0.00156 -0.02253 -0.02092 1.03383 D27 -0.99893 0.00057 0.00333 -0.01724 -0.01388 -1.01281 D28 -1.01093 0.00030 -0.00374 0.00816 0.00334 -1.00759 D29 -3.12726 0.00127 0.00858 0.00586 0.01418 -3.11307 D30 1.13164 0.00012 0.00780 -0.01211 -0.00448 1.12716 D31 1.09979 0.00000 -0.00671 0.00847 0.00094 1.10073 D32 -1.01654 0.00097 0.00561 0.00617 0.01178 -1.00476 D33 -3.04082 -0.00018 0.00483 -0.01180 -0.00688 -3.04770 D34 -3.13831 -0.00047 -0.01275 0.00870 -0.00483 3.14004 D35 1.02855 0.00049 -0.00043 0.00640 0.00601 1.03456 D36 -0.99574 -0.00066 -0.00121 -0.01157 -0.01266 -1.00839 D37 0.91539 0.00351 0.03207 0.01714 0.04860 0.96398 D38 -3.01673 -0.00195 -0.02110 -0.06171 -0.07728 -3.09401 D39 -1.02999 -0.00142 -0.00718 -0.03929 -0.04870 -1.07869 D40 3.04732 0.00335 0.02846 0.01930 0.04656 3.09388 D41 -0.88480 -0.00211 -0.02470 -0.05955 -0.07932 -0.96411 D42 1.10194 -0.00158 -0.01079 -0.03712 -0.05074 1.05120 D43 -1.18991 0.00324 0.03007 0.01215 0.04074 -1.14917 D44 1.16116 -0.00222 -0.02309 -0.06670 -0.08513 1.07603 D45 -3.13528 -0.00169 -0.00918 -0.04428 -0.05655 3.09135 D46 -0.83716 -0.00532 -0.04091 -0.03104 -0.07231 -0.90947 D47 -2.87793 -0.00596 -0.04588 -0.02499 -0.07185 -2.94977 D48 1.40184 -0.00485 -0.04336 -0.03567 -0.08097 1.32087 D49 3.03689 0.00403 0.02657 0.06575 0.09431 3.13120 D50 0.99612 0.00339 0.02161 0.07180 0.09477 1.09089 D51 -1.00730 0.00450 0.02412 0.06112 0.08565 -0.92165 D52 1.01268 0.00490 0.05255 0.01730 0.06984 1.08252 D53 -1.02809 0.00427 0.04759 0.02335 0.07030 -0.95778 D54 -3.03150 0.00537 0.05011 0.01267 0.06118 -2.97033 D55 -1.55464 0.00277 0.04159 0.07219 0.11052 -1.44412 D56 1.58741 0.00313 0.04186 0.01328 0.05061 1.63801 D57 0.80576 -0.00223 -0.01115 -0.00985 -0.01988 0.78588 D58 -2.33538 -0.00188 -0.01087 -0.06877 -0.07980 -2.41517 D59 2.82755 -0.00215 -0.02333 0.05080 0.02656 2.85411 D60 -0.31359 -0.00180 -0.02305 -0.00812 -0.03336 -0.34694 D61 -2.94650 -0.00372 -0.02522 -0.06229 -0.08660 -3.03309 D62 -0.80961 -0.00243 -0.01843 -0.06592 -0.08371 -0.89332 D63 1.23873 -0.00194 -0.01355 -0.07541 -0.08826 1.15046 D64 1.12021 -0.00233 -0.01597 -0.05517 -0.07070 1.04952 D65 -3.02609 -0.00104 -0.00917 -0.05880 -0.06781 -3.09389 D66 -0.97775 -0.00054 -0.00429 -0.06828 -0.07236 -1.05011 D67 -0.90473 -0.00064 -0.00469 -0.05831 -0.06263 -0.96737 D68 1.23215 0.00065 0.00210 -0.06194 -0.05974 1.17241 D69 -3.00270 0.00114 0.00698 -0.07142 -0.06430 -3.06700 D70 -1.03660 0.00110 0.00641 0.02531 0.03322 -1.00338 D71 1.08338 0.00069 0.00841 0.01014 0.01913 1.10251 D72 3.11468 0.00111 0.00902 0.01688 0.02636 3.14104 D73 3.10039 0.00073 0.00338 0.03236 0.03678 3.13717 D74 -1.06281 0.00032 0.00539 0.01720 0.02269 -1.04012 D75 0.96850 0.00074 0.00600 0.02394 0.02992 0.99841 D76 1.06491 0.00076 0.00483 0.03795 0.04380 1.10871 D77 -3.09828 0.00035 0.00683 0.02278 0.02971 -3.06858 D78 -1.06698 0.00077 0.00744 0.02952 0.03694 -1.03005 D79 0.80852 0.00045 0.00242 0.02506 0.02699 0.83551 D80 2.90238 0.00074 0.00209 0.04992 0.05087 2.95326 D81 -1.27133 0.00010 0.01121 0.00958 0.01992 -1.25142 D82 -1.31885 0.00100 0.00610 0.03486 0.04125 -1.27760 D83 0.77501 0.00129 0.00578 0.05972 0.06513 0.84014 D84 2.88448 0.00065 0.01490 0.01938 0.03417 2.91866 D85 2.93890 0.00102 0.00613 0.03486 0.04143 2.98033 D86 -1.25042 0.00131 0.00581 0.05972 0.06531 -1.18512 D87 0.85905 0.00067 0.01492 0.01938 0.03435 0.89340 D88 -0.70523 0.00087 0.00267 -0.03794 -0.03785 -0.74307 D89 2.43590 0.00051 0.00239 0.02263 0.02132 2.45722 D90 -2.83512 -0.00147 -0.01227 -0.05684 -0.06937 -2.90450 D91 0.30600 -0.00183 -0.01255 0.00374 -0.01020 0.29580 D92 1.40913 0.00104 0.00821 -0.04761 -0.04027 1.36886 D93 -1.73294 0.00069 0.00793 0.01297 0.01890 -1.71403 Item Value Threshold Converged? Maximum Force 0.026603 0.000450 NO RMS Force 0.003417 0.000300 NO Maximum Displacement 0.319071 0.001800 NO RMS Displacement 0.069472 0.001200 NO Predicted change in Energy=-9.745806D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020381 -0.052583 -0.002353 2 6 0 0.005423 0.024112 1.532217 3 6 0 1.446160 0.118319 2.052782 4 6 0 2.166522 1.337473 1.456331 5 6 0 2.164982 1.262856 -0.091645 6 6 0 0.729500 1.116316 -0.668563 7 1 0 0.838680 0.872153 -1.736448 8 6 0 -0.015734 2.464829 -0.603504 9 6 0 0.728594 3.528979 -1.421113 10 6 0 2.179237 3.712267 -0.935892 11 6 0 2.921592 2.408591 -0.755005 12 8 0 4.084705 2.310321 -1.069685 13 1 0 2.764035 4.324465 -1.628914 14 1 0 2.180367 4.222090 0.038662 15 1 0 0.743832 3.234507 -2.478698 16 1 0 0.197400 4.487712 -1.374665 17 1 0 -1.045728 2.356209 -0.964598 18 1 0 -0.090650 2.804712 0.438400 19 1 0 2.727205 0.342657 -0.311127 20 1 0 3.204299 1.390346 1.804209 21 1 0 1.671701 2.253230 1.808698 22 1 0 1.994796 -0.794723 1.781742 23 1 0 1.453353 0.178476 3.147866 24 1 0 -0.556662 0.906530 1.868133 25 1 0 -0.500858 -0.849055 1.960254 26 1 0 0.446093 -0.995765 -0.319694 27 1 0 -1.056212 -0.081224 -0.363362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536702 0.000000 3 C 2.530519 1.534791 0.000000 4 C 2.973644 2.530024 1.536558 0.000000 5 C 2.552286 2.972391 2.534805 1.549775 0.000000 6 C 1.540286 2.561372 2.985852 2.574707 1.554000 7 H 2.144809 3.478169 3.910953 3.489058 2.148744 8 C 2.588198 3.243278 3.833939 3.205634 2.542097 9 C 3.924466 4.639960 4.920919 3.892303 2.994329 10 C 4.459138 4.941611 4.731388 3.370837 2.590863 11 C 3.908845 4.406945 3.912277 2.570493 1.524865 12 O 4.855331 5.351372 4.638598 3.317622 2.395638 13 H 5.436655 6.007971 5.743112 4.335652 3.477860 14 H 4.808098 4.958236 4.629976 3.214186 2.962142 15 H 4.185841 5.190311 5.544204 4.594262 3.406625 16 H 4.748152 5.330154 5.691958 4.670759 3.989638 17 H 2.789181 3.574588 4.508019 4.149370 3.502303 18 H 2.891944 2.989549 3.490662 2.878159 2.783189 19 H 2.792988 3.302648 2.698048 2.104265 1.100469 20 H 3.967905 3.489037 2.184237 1.095808 2.165802 21 H 3.385236 2.796764 2.160622 1.098918 2.198970 22 H 2.791900 2.165724 1.099141 2.163710 2.787862 23 H 3.485565 2.175006 1.096759 2.170985 3.489518 24 H 2.169381 1.098836 2.160247 2.787656 3.372691 25 H 2.171878 1.096338 2.176063 3.485650 3.972047 26 H 1.099043 2.159610 2.805344 3.399726 2.847447 27 H 1.097313 2.175175 3.484169 3.963584 3.500924 6 7 8 9 10 6 C 0.000000 7 H 1.100870 0.000000 8 C 1.542107 2.133121 0.000000 9 C 2.527306 2.677738 1.534576 0.000000 10 C 2.985325 3.241024 2.546464 1.540584 0.000000 11 C 2.546118 2.768103 2.941768 2.551119 1.511087 12 O 3.583845 3.612420 4.129745 3.587772 2.369422 13 H 3.918396 3.954367 3.498117 2.195222 1.094099 14 H 3.500145 4.021594 2.884996 2.172324 1.099853 15 H 2.786311 2.478033 2.164648 1.097922 2.160762 16 H 3.485401 3.689769 2.175355 1.097038 2.172905 17 H 2.185499 2.519755 1.096848 2.175319 3.498588 18 H 2.179150 3.054244 1.098497 2.157200 2.804411 19 H 2.171896 2.424548 3.480346 3.921627 3.470573 20 H 3.509177 4.289631 4.161755 4.594080 3.735000 21 H 2.883945 3.894786 2.951428 3.598425 3.149469 22 H 3.355151 4.061125 4.511797 5.527744 5.266167 23 H 3.996078 4.971472 4.632322 5.711981 5.449007 24 H 2.851850 3.865380 2.971512 4.398666 4.818699 25 H 3.505302 4.292146 4.217822 5.666778 6.031271 26 H 2.159378 2.377064 3.502791 4.665430 5.054608 27 H 2.171639 2.526838 2.760915 4.163885 5.018616 11 12 13 14 15 11 C 0.000000 12 O 1.208930 0.000000 13 H 2.111661 2.472586 0.000000 14 H 2.113788 2.917155 1.769733 0.000000 15 H 2.897567 3.741773 2.447726 3.062035 0.000000 16 H 3.482520 4.466003 2.584358 2.449532 1.757271 17 H 3.973198 5.131714 4.339313 3.859499 2.503284 18 H 3.264158 4.466803 3.838314 2.706708 3.064400 19 H 2.122003 2.507971 4.194367 3.933368 4.122490 20 H 2.768813 3.143364 4.537535 3.490611 5.272392 21 H 2.856386 3.756452 4.159373 2.695956 4.495065 22 H 4.189900 4.705280 6.199225 5.314243 5.995911 23 H 4.728800 5.408929 6.459469 5.152332 6.442125 24 H 4.608177 5.669541 5.910892 4.672390 5.099578 25 H 5.449592 6.339525 7.092740 6.049628 6.158655 26 H 4.231694 4.973147 5.949098 5.510185 4.758692 27 H 4.709086 5.713791 5.967077 5.399591 4.325376 16 17 18 19 20 16 H 0.000000 17 H 2.501365 0.000000 18 H 2.490515 1.755487 0.000000 19 H 4.971167 4.326249 3.816256 0.000000 20 H 5.361004 5.163517 3.836998 2.408302 0.000000 21 H 4.159360 3.884095 2.299506 3.042701 1.758819 22 H 6.410746 5.168708 4.371452 2.492018 2.497585 23 H 6.371831 5.282073 4.077042 3.689754 2.517907 24 H 4.889705 3.219490 2.421652 3.981320 3.792492 25 H 6.331693 4.373255 3.979237 4.123073 4.332142 26 H 5.589573 3.725206 3.912343 2.644791 4.220449 27 H 4.844528 2.510513 3.147025 3.807446 5.001584 21 22 23 24 25 21 H 0.000000 22 H 3.065149 0.000000 23 H 2.479043 1.762547 0.000000 24 H 2.604369 3.067844 2.491575 0.000000 25 H 3.790403 2.502620 2.507026 1.758886 0.000000 26 H 4.072853 2.618192 3.797023 3.067708 2.473136 27 H 4.196312 3.797263 4.323666 2.490939 2.509417 26 27 26 H 0.000000 27 H 1.759321 0.000000 Stoichiometry C10H16O Framework group C1[X(C10H16O)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.844164 0.899998 0.917385 2 6 0 2.640628 0.298295 -0.250970 3 6 0 2.244819 -1.165396 -0.488727 4 6 0 0.738297 -1.288561 -0.764824 5 6 0 -0.077632 -0.702770 0.415393 6 6 0 0.321214 0.765852 0.730017 7 1 0 -0.153181 1.026465 1.688633 8 6 0 -0.272822 1.721406 -0.324560 9 6 0 -1.804439 1.626457 -0.332168 10 6 0 -2.287264 0.188626 -0.602207 11 6 0 -1.585531 -0.849465 0.242377 12 8 0 -2.194696 -1.786295 0.703657 13 1 0 -3.360990 0.081095 -0.421641 14 1 0 -2.100442 -0.071508 -1.654397 15 1 0 -2.196997 1.954921 0.639141 16 1 0 -2.226073 2.306955 -1.082261 17 1 0 0.045495 2.753807 -0.135095 18 1 0 0.104617 1.462875 -1.323258 19 1 0 0.206240 -1.334563 1.270546 20 1 0 0.448559 -2.335860 -0.906287 21 1 0 0.503102 -0.769529 -1.704456 22 1 0 2.500548 -1.763354 0.397366 23 1 0 2.814194 -1.583506 -1.327701 24 1 0 2.448756 0.875807 -1.165905 25 1 0 3.715929 0.377580 -0.052476 26 1 0 2.130622 0.386150 1.845715 27 1 0 2.108580 1.956367 1.052528 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7285817 0.9366262 0.7241817 Standard basis: 6-31G(d) (6D, 7F) There are 197 symmetry adapted cartesian basis functions of A symmetry. There are 197 symmetry adapted basis functions of A symmetry. 197 basis functions, 372 primitive gaussians, 197 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 658.2556143306 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 197 RedAO= T EigKep= 2.49D-03 NBF= 197 NBsUse= 197 1.00D-06 EigRej= -1.00D+00 NBFU= 197 Initial guess from the checkpoint file: "/scratch/webmo-13362/556642/Gau-3861.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999850 0.006854 -0.001681 0.015792 Ang= 1.98 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -465.938381361 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000066431 0.001103512 0.001857945 2 6 0.000387960 -0.000372707 -0.000645376 3 6 -0.000186012 0.001643910 0.000511906 4 6 -0.000181776 0.004503855 -0.000122355 5 6 -0.000717760 -0.011416855 0.000423812 6 6 -0.000729447 0.002214951 -0.002203192 7 1 -0.000673179 -0.000377026 -0.000277679 8 6 0.001951448 0.000010076 0.001603815 9 6 -0.001199975 0.001629432 0.000499252 10 6 -0.004986079 0.004233392 -0.003642101 11 6 -0.008001393 0.000200406 0.010180225 12 8 0.015185893 -0.004854423 -0.004842199 13 1 -0.000115882 0.001665822 0.001232029 14 1 -0.000441948 0.000573731 0.000676761 15 1 -0.000563260 -0.000705995 -0.000472135 16 1 0.000410171 0.000100190 -0.000140868 17 1 0.000160149 -0.001040402 -0.001305534 18 1 -0.001181784 0.000110503 -0.000129385 19 1 0.000404739 0.002391473 -0.004571325 20 1 0.000485942 -0.000543521 0.000552840 21 1 0.000299320 0.000174698 -0.000053596 22 1 0.000127067 -0.000372007 0.000188726 23 1 0.000288297 0.000108481 0.000365419 24 1 -0.000494008 -0.000366095 0.000566636 25 1 -0.000163415 -0.000491732 0.000138449 26 1 0.000193389 -0.000232983 0.000217373 27 1 -0.000324889 0.000109315 -0.000609445 ------------------------------------------------------------------- Cartesian Forces: Max 0.015185893 RMS 0.002988348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016265483 RMS 0.001634924 Search for a local minimum. Step number 3 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -8.48D-03 DEPred=-9.75D-03 R= 8.70D-01 TightC=F SS= 1.41D+00 RLast= 5.31D-01 DXNew= 8.4853D-01 1.5944D+00 Trust test= 8.70D-01 RLast= 5.31D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00435 0.00476 0.00535 0.00582 Eigenvalues --- 0.00660 0.01628 0.01983 0.02424 0.02613 Eigenvalues --- 0.03640 0.03719 0.03965 0.04046 0.04146 Eigenvalues --- 0.04246 0.04622 0.04785 0.04814 0.04904 Eigenvalues --- 0.05210 0.05384 0.05452 0.05603 0.05832 Eigenvalues --- 0.06195 0.06512 0.07224 0.07892 0.07959 Eigenvalues --- 0.08002 0.08044 0.08055 0.08154 0.08313 Eigenvalues --- 0.08785 0.09595 0.10605 0.11691 0.12031 Eigenvalues --- 0.12362 0.13736 0.16148 0.17227 0.19044 Eigenvalues --- 0.19836 0.21117 0.25127 0.25603 0.26958 Eigenvalues --- 0.27345 0.27593 0.27923 0.28165 0.28570 Eigenvalues --- 0.28680 0.28927 0.29158 0.31456 0.31737 Eigenvalues --- 0.31891 0.31902 0.31906 0.31915 0.31921 Eigenvalues --- 0.31951 0.31971 0.31980 0.32001 0.32009 Eigenvalues --- 0.32084 0.32421 0.34776 0.34814 0.82412 RFO step: Lambda=-3.01549073D-03 EMin= 2.35521465D-03 Quartic linear search produced a step of 0.01300. Iteration 1 RMS(Cart)= 0.03131833 RMS(Int)= 0.00087461 Iteration 2 RMS(Cart)= 0.00094681 RMS(Int)= 0.00043091 Iteration 3 RMS(Cart)= 0.00000109 RMS(Int)= 0.00043090 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90395 0.00091 0.00001 0.00197 0.00179 2.90574 R2 2.91072 0.00047 0.00002 0.00251 0.00248 2.91320 R3 2.07689 0.00022 -0.00015 -0.00015 -0.00029 2.07660 R4 2.07362 0.00050 -0.00015 0.00073 0.00058 2.07420 R5 2.90034 0.00057 0.00000 0.00193 0.00167 2.90200 R6 2.07650 0.00013 -0.00012 -0.00025 -0.00037 2.07613 R7 2.07178 0.00052 -0.00017 0.00062 0.00044 2.07222 R8 2.90367 -0.00017 0.00008 -0.00094 -0.00081 2.90287 R9 2.07708 0.00033 -0.00014 0.00021 0.00007 2.07715 R10 2.07257 0.00037 -0.00015 0.00035 0.00021 2.07278 R11 2.92865 0.00080 -0.00012 0.00308 0.00315 2.93180 R12 2.07078 0.00061 -0.00017 0.00094 0.00078 2.07156 R13 2.07665 -0.00001 -0.00020 -0.00126 -0.00146 2.07519 R14 2.93663 0.00007 0.00021 0.00703 0.00742 2.94405 R15 2.88158 0.00035 0.00003 0.00391 0.00445 2.88603 R16 2.07959 -0.00088 -0.00024 -0.00420 -0.00444 2.07515 R17 2.08034 0.00029 -0.00016 -0.00001 -0.00017 2.08017 R18 2.91416 -0.00057 0.00014 0.00029 0.00023 2.91439 R19 2.89993 0.00032 0.00001 -0.00070 -0.00124 2.89869 R20 2.07274 0.00038 -0.00016 0.00029 0.00013 2.07287 R21 2.07586 -0.00001 -0.00014 -0.00083 -0.00097 2.07489 R22 2.91128 0.00146 0.00000 -0.00023 -0.00018 2.91110 R23 2.07477 0.00064 -0.00014 0.00116 0.00102 2.07579 R24 2.07310 -0.00012 -0.00016 -0.00127 -0.00143 2.07167 R25 2.85554 0.00948 -0.00231 0.03418 0.03215 2.88769 R26 2.06755 0.00009 0.00004 0.00052 0.00056 2.06811 R27 2.07842 0.00087 0.00013 0.00324 0.00337 2.08179 R28 2.28455 0.01627 -0.00042 0.01969 0.01927 2.30382 A1 1.96695 -0.00010 -0.00006 0.00797 0.00764 1.97459 A2 1.90080 0.00011 0.00008 -0.00456 -0.00422 1.89658 A3 1.92377 0.00009 -0.00001 0.00276 0.00266 1.92643 A4 1.89625 -0.00006 0.00002 -0.00225 -0.00225 1.89400 A5 1.91461 -0.00004 -0.00006 -0.00388 -0.00376 1.91084 A6 1.85799 0.00001 0.00005 -0.00062 -0.00062 1.85736 A7 1.93642 0.00027 0.00010 0.00341 0.00350 1.93992 A8 1.91428 -0.00005 -0.00005 0.00258 0.00248 1.91676 A9 1.92024 0.00005 0.00002 -0.00134 -0.00129 1.91895 A10 1.90414 -0.00018 -0.00002 0.00190 0.00177 1.90591 A11 1.92832 0.00003 -0.00000 -0.00251 -0.00240 1.92592 A12 1.85877 -0.00014 -0.00006 -0.00428 -0.00434 1.85443 A13 1.93599 0.00036 0.00010 0.00646 0.00637 1.94236 A14 1.91127 -0.00030 -0.00002 -0.00402 -0.00389 1.90738 A15 1.92643 0.00025 -0.00002 0.00347 0.00340 1.92983 A16 1.90643 -0.00027 -0.00012 -0.00397 -0.00406 1.90237 A17 1.91876 -0.00002 0.00010 0.00070 0.00086 1.91962 A18 1.86346 -0.00004 -0.00005 -0.00314 -0.00322 1.86024 A19 1.92736 -0.00064 -0.00008 0.00644 0.00659 1.93395 A20 1.93804 -0.00042 0.00008 -0.00545 -0.00548 1.93256 A21 1.90247 0.00057 0.00020 0.00124 0.00141 1.90388 A22 1.89690 0.00068 -0.00011 0.00116 0.00091 1.89781 A23 1.93901 -0.00008 -0.00015 -0.00330 -0.00344 1.93557 A24 1.85921 -0.00009 0.00006 -0.00049 -0.00040 1.85881 A25 1.95657 0.00055 -0.00024 -0.00060 -0.00171 1.95485 A26 1.97997 -0.00337 -0.00130 -0.05175 -0.05302 1.92696 A27 1.81210 0.00286 0.00141 0.06179 0.06297 1.87507 A28 1.94732 0.00125 -0.00007 0.00713 0.00654 1.95386 A29 1.89551 -0.00052 0.00051 0.00514 0.00507 1.90058 A30 1.86296 -0.00064 0.00004 -0.01634 -0.01553 1.84743 A31 1.93982 -0.00076 -0.00024 -0.01204 -0.01180 1.92802 A32 1.87500 0.00087 0.00022 0.00130 0.00142 1.87642 A33 1.99336 -0.00080 -0.00007 -0.00908 -0.00942 1.98393 A34 1.86442 -0.00022 -0.00023 0.00060 0.00015 1.86457 A35 1.92653 0.00103 0.00020 0.02113 0.02108 1.94761 A36 1.85751 -0.00005 0.00012 -0.00149 -0.00107 1.85644 A37 1.92785 0.00150 0.00014 0.00913 0.00907 1.93692 A38 1.93191 -0.00137 -0.00012 -0.01896 -0.01893 1.91297 A39 1.92148 0.00017 0.00009 0.01150 0.01141 1.93289 A40 1.92703 0.00017 0.00002 -0.00787 -0.00775 1.91928 A41 1.90061 -0.00085 -0.00010 0.00607 0.00575 1.90636 A42 1.85339 0.00033 -0.00003 0.00022 0.00026 1.85365 A43 1.95133 -0.00062 -0.00018 -0.00503 -0.00521 1.94612 A44 1.91130 -0.00014 -0.00004 -0.00514 -0.00516 1.90614 A45 1.92688 0.00029 0.00022 0.00531 0.00551 1.93239 A46 1.89888 0.00052 -0.00003 0.00429 0.00414 1.90302 A47 1.91626 0.00005 0.00004 -0.00025 -0.00011 1.91615 A48 1.85657 -0.00007 -0.00001 0.00110 0.00110 1.85767 A49 1.97975 -0.00032 0.00026 0.00403 0.00445 1.98420 A50 1.95020 0.00016 0.00020 0.00620 0.00590 1.95610 A51 1.91261 -0.00032 -0.00017 -0.00956 -0.00947 1.90314 A52 1.87128 0.00061 -0.00001 0.01300 0.01280 1.88408 A53 1.86851 0.00042 0.00003 -0.00268 -0.00269 1.86583 A54 1.87689 -0.00055 -0.00033 -0.01190 -0.01218 1.86471 A55 2.04491 -0.00174 0.00045 0.00283 0.00239 2.04730 A56 2.12885 -0.00273 0.00018 -0.00970 -0.01245 2.11640 A57 2.10787 0.00454 -0.00065 0.01348 0.00970 2.11757 D1 -0.95898 0.00032 0.00013 0.00640 0.00673 -0.95225 D2 1.14587 0.00024 0.00014 0.01265 0.01285 1.15872 D3 -3.09823 0.00007 0.00005 0.00819 0.00829 -3.08994 D4 1.14656 0.00025 0.00017 0.00557 0.00589 1.15245 D5 -3.03178 0.00017 0.00018 0.01183 0.01201 -3.01977 D6 -0.99270 -0.00001 0.00009 0.00736 0.00745 -0.98524 D7 -3.10434 0.00037 0.00026 0.00373 0.00418 -3.10016 D8 -0.99950 0.00030 0.00027 0.00999 0.01030 -0.98920 D9 1.03959 0.00012 0.00018 0.00552 0.00574 1.04533 D10 0.90699 0.00041 0.00054 0.01102 0.01175 0.91874 D11 2.94083 0.00024 0.00026 0.00596 0.00639 2.94721 D12 -1.28662 0.00028 0.00052 -0.00039 0.00047 -1.28615 D13 -1.20115 0.00038 0.00047 0.01319 0.01373 -1.18742 D14 0.83268 0.00021 0.00019 0.00813 0.00836 0.84105 D15 2.88843 0.00026 0.00045 0.00178 0.00245 2.89088 D16 3.05747 0.00042 0.00044 0.01733 0.01779 3.07526 D17 -1.19188 0.00025 0.00016 0.01227 0.01242 -1.17946 D18 0.86386 0.00030 0.00042 0.00592 0.00651 0.87037 D19 1.00472 -0.00060 -0.00045 -0.02721 -0.02776 0.97695 D20 -1.10074 -0.00029 -0.00036 -0.02376 -0.02421 -1.12494 D21 3.13581 -0.00021 -0.00027 -0.01957 -0.01994 3.11587 D22 -1.10612 -0.00059 -0.00044 -0.03382 -0.03426 -1.14038 D23 3.07161 -0.00029 -0.00035 -0.03037 -0.03070 3.04091 D24 1.02497 -0.00020 -0.00026 -0.02618 -0.02644 0.99853 D25 3.13928 -0.00033 -0.00036 -0.02831 -0.02867 3.11062 D26 1.03383 -0.00002 -0.00027 -0.02486 -0.02511 1.00872 D27 -1.01281 0.00006 -0.00018 -0.02067 -0.02085 -1.03366 D28 -1.00759 0.00052 0.00004 0.01903 0.01888 -0.98871 D29 -3.11307 0.00037 0.00018 0.01687 0.01697 -3.09610 D30 1.12716 0.00038 -0.00006 0.01989 0.01978 1.14695 D31 1.10073 0.00019 0.00001 0.01554 0.01541 1.11614 D32 -1.00476 0.00004 0.00015 0.01337 0.01350 -0.99126 D33 -3.04770 0.00005 -0.00009 0.01639 0.01631 -3.03139 D34 3.14004 -0.00003 -0.00006 0.00983 0.00965 -3.13349 D35 1.03456 -0.00017 0.00008 0.00766 0.00774 1.04230 D36 -1.00839 -0.00016 -0.00016 0.01068 0.01056 -0.99784 D37 0.96398 0.00088 0.00063 0.00309 0.00372 0.96771 D38 -3.09401 0.00023 -0.00100 -0.03131 -0.03136 -3.12537 D39 -1.07869 -0.00043 -0.00063 -0.03863 -0.03994 -1.11863 D40 3.09388 0.00040 0.00061 0.00116 0.00170 3.09558 D41 -0.96411 -0.00025 -0.00103 -0.03323 -0.03339 -0.99750 D42 1.05120 -0.00091 -0.00066 -0.04056 -0.04197 1.00924 D43 -1.14917 0.00065 0.00053 -0.00063 -0.00021 -1.14938 D44 1.07603 0.00000 -0.00111 -0.03503 -0.03529 1.04073 D45 3.09135 -0.00066 -0.00074 -0.04235 -0.04388 3.04747 D46 -0.90947 -0.00135 -0.00094 -0.01255 -0.01353 -0.92299 D47 -2.94977 -0.00185 -0.00093 -0.00802 -0.00905 -2.95883 D48 1.32087 -0.00219 -0.00105 -0.01737 -0.01881 1.30206 D49 3.13120 0.00173 0.00123 0.05242 0.05374 -3.09824 D50 1.09089 0.00123 0.00123 0.05695 0.05821 1.14911 D51 -0.92165 0.00089 0.00111 0.04759 0.04846 -0.87319 D52 1.08252 0.00210 0.00091 0.06506 0.06579 1.14831 D53 -0.95778 0.00160 0.00091 0.06959 0.07026 -0.88752 D54 -2.97033 0.00126 0.00080 0.06024 0.06050 -2.90982 D55 -1.44412 -0.00054 0.00144 -0.00779 -0.00636 -1.45048 D56 1.63801 0.00097 0.00066 0.11890 0.11870 1.75671 D57 0.78588 -0.00153 -0.00026 -0.04579 -0.04569 0.74019 D58 -2.41517 -0.00002 -0.00104 0.08089 0.07936 -2.33581 D59 2.85411 -0.00186 0.00035 -0.04562 -0.04548 2.80863 D60 -0.34694 -0.00035 -0.00043 0.08107 0.07957 -0.26737 D61 -3.03309 -0.00120 -0.00113 -0.02981 -0.03103 -3.06412 D62 -0.89332 -0.00089 -0.00109 -0.04650 -0.04755 -0.94086 D63 1.15046 -0.00121 -0.00115 -0.05065 -0.05182 1.09865 D64 1.04952 -0.00039 -0.00092 -0.02389 -0.02499 1.02452 D65 -3.09389 -0.00008 -0.00088 -0.04058 -0.04151 -3.13540 D66 -1.05011 -0.00040 -0.00094 -0.04473 -0.04578 -1.09589 D67 -0.96737 -0.00063 -0.00081 -0.03444 -0.03537 -1.00274 D68 1.17241 -0.00032 -0.00078 -0.05113 -0.05189 1.12052 D69 -3.06700 -0.00063 -0.00084 -0.05528 -0.05616 -3.12316 D70 -1.00338 -0.00033 0.00043 0.00017 0.00083 -1.00255 D71 1.10251 -0.00017 0.00025 -0.00117 -0.00078 1.10174 D72 3.14104 -0.00017 0.00034 0.00022 0.00070 -3.14145 D73 3.13717 0.00026 0.00048 0.02334 0.02390 -3.12212 D74 -1.04012 0.00042 0.00029 0.02200 0.02229 -1.01783 D75 0.99841 0.00042 0.00039 0.02338 0.02376 1.02217 D76 1.10871 0.00027 0.00057 0.02397 0.02464 1.13335 D77 -3.06858 0.00043 0.00039 0.02263 0.02303 -3.04555 D78 -1.03005 0.00043 0.00048 0.02402 0.02450 -1.00555 D79 0.83551 0.00003 0.00035 0.00856 0.00904 0.84455 D80 2.95326 0.00073 0.00066 0.03321 0.03381 2.98707 D81 -1.25142 -0.00006 0.00026 0.01602 0.01617 -1.23524 D82 -1.27760 0.00025 0.00054 0.01533 0.01603 -1.26156 D83 0.84014 0.00095 0.00085 0.03998 0.04081 0.88095 D84 2.91866 0.00016 0.00044 0.02279 0.02317 2.94183 D85 2.98033 0.00001 0.00054 0.01171 0.01242 2.99274 D86 -1.18512 0.00071 0.00085 0.03636 0.03719 -1.14793 D87 0.89340 -0.00009 0.00045 0.01917 0.01955 0.91295 D88 -0.74307 0.00054 -0.00049 0.01064 0.01003 -0.73304 D89 2.45722 -0.00069 0.00028 -0.11361 -0.11431 2.34291 D90 -2.90450 0.00009 -0.00090 -0.00943 -0.01014 -2.91464 D91 0.29580 -0.00114 -0.00013 -0.13367 -0.13448 0.16132 D92 1.36886 0.00023 -0.00052 -0.00070 -0.00094 1.36792 D93 -1.71403 -0.00100 0.00025 -0.12495 -0.12528 -1.83932 Item Value Threshold Converged? Maximum Force 0.016265 0.000450 NO RMS Force 0.001635 0.000300 NO Maximum Displacement 0.153233 0.001800 NO RMS Displacement 0.031338 0.001200 NO Predicted change in Energy=-1.762773D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022883 -0.048704 0.006007 2 6 0 0.004227 0.038718 1.540930 3 6 0 1.444280 0.139077 2.064830 4 6 0 2.184363 1.329921 1.437245 5 6 0 2.175705 1.230290 -0.110969 6 6 0 0.730560 1.108133 -0.679976 7 1 0 0.828357 0.853437 -1.746410 8 6 0 -0.017979 2.455270 -0.621796 9 6 0 0.730851 3.534259 -1.414231 10 6 0 2.169988 3.718513 -0.896505 11 6 0 2.933266 2.405920 -0.724479 12 8 0 4.078010 2.281189 -1.124821 13 1 0 2.761224 4.369610 -1.547826 14 1 0 2.136902 4.201853 0.092883 15 1 0 0.765381 3.246136 -2.473669 16 1 0 0.195317 4.489809 -1.369930 17 1 0 -1.031154 2.331003 -1.023372 18 1 0 -0.138961 2.788436 0.417404 19 1 0 2.743337 0.331385 -0.385979 20 1 0 3.224348 1.365750 1.781986 21 1 0 1.712319 2.263069 1.772399 22 1 0 1.984549 -0.786643 1.821214 23 1 0 1.451384 0.227236 3.158128 24 1 0 -0.563578 0.918275 1.874079 25 1 0 -0.499233 -0.833748 1.974292 26 1 0 0.440037 -0.997032 -0.300479 27 1 0 -1.058367 -0.077362 -0.356926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537649 0.000000 3 C 2.535071 1.535675 0.000000 4 C 2.970014 2.535932 1.536130 0.000000 5 C 2.546232 2.977235 2.541620 1.551440 0.000000 6 C 1.541597 2.569754 2.997070 2.577859 1.557926 7 H 2.146959 3.485622 3.926223 3.493057 2.152215 8 C 2.581482 3.243086 3.836785 3.218132 2.563937 9 C 3.927189 4.634627 4.913258 3.886221 3.015687 10 C 4.451419 4.916554 4.701969 3.339455 2.609282 11 C 3.911215 4.394882 3.890488 2.528176 1.527220 12 O 4.850206 5.360095 4.658224 3.324905 2.398135 13 H 5.448591 5.991500 5.716908 4.299200 3.501817 14 H 4.768591 4.896615 4.568857 3.171365 2.978801 15 H 4.198348 5.194603 5.541904 4.580462 3.411012 16 H 4.747517 5.321826 5.682108 4.671340 4.016389 17 H 2.781949 3.591967 4.524301 4.170892 3.511124 18 H 2.869161 2.973847 3.498538 2.926632 2.839838 19 H 2.819591 3.361749 2.780467 2.152597 1.098120 20 H 3.962233 3.491175 2.180222 1.096220 2.168244 21 H 3.387530 2.814053 2.160718 1.098143 2.197370 22 H 2.805229 2.163667 1.099180 2.160371 2.799623 23 H 3.490770 2.178333 1.096870 2.171316 3.495391 24 H 2.171888 1.098642 2.162182 2.812731 3.397270 25 H 2.171946 1.096572 2.175277 3.488778 3.970372 26 H 1.098887 2.157195 2.809614 3.387782 2.830091 27 H 1.097620 2.178173 3.489268 3.964189 3.497094 6 7 8 9 10 6 C 0.000000 7 H 1.100780 0.000000 8 C 1.542230 2.132349 0.000000 9 C 2.534801 2.703082 1.533922 0.000000 10 C 2.988799 3.275816 2.541347 1.540488 0.000000 11 C 2.556979 2.808058 2.953443 2.568956 1.528099 12 O 3.574825 3.603484 4.130432 3.585724 2.399704 13 H 3.938780 4.017323 3.499457 2.199562 1.094398 14 H 3.485142 4.038215 2.864408 2.166577 1.101636 15 H 2.790986 2.501576 2.160684 1.098461 2.164141 16 H 3.492599 3.710212 2.178198 1.096282 2.172177 17 H 2.171858 2.482693 1.096917 2.169160 3.491215 18 H 2.187173 3.059741 1.097986 2.160489 2.814719 19 H 2.177394 2.406338 3.491614 3.919924 3.473040 20 H 3.513773 4.295674 4.180659 4.597364 3.717725 21 H 2.883031 3.892360 2.960244 3.568447 3.074219 22 H 3.379145 4.093237 4.526414 5.541665 5.264676 23 H 4.003325 4.983452 4.627202 5.688764 5.398653 24 H 2.869502 3.879386 2.981514 4.396806 4.794773 25 H 3.511187 4.295662 4.217691 5.663451 6.007436 26 H 2.158736 2.380283 3.497344 4.675212 5.058096 27 H 2.170259 2.521266 2.750780 4.166894 5.012194 11 12 13 14 15 11 C 0.000000 12 O 1.219127 0.000000 13 H 2.136253 2.504867 0.000000 14 H 2.127828 2.989925 1.763476 0.000000 15 H 2.909529 3.704596 2.470378 3.062949 0.000000 16 H 3.500795 4.473632 2.574873 2.447957 1.757821 17 H 3.976377 5.110414 4.337407 3.844826 2.483620 18 H 3.299817 4.518695 3.843607 2.698633 3.063597 19 H 2.110534 2.475677 4.202079 3.946847 4.094697 20 H 2.729294 3.164853 4.508359 3.475498 5.262411 21 H 2.783077 3.740415 4.069596 2.599986 4.460068 22 H 4.192025 4.740601 6.208108 5.281613 6.016287 23 H 4.692257 5.427849 6.404760 5.065890 6.426625 24 H 4.603641 5.691685 5.888587 4.609462 5.107640 25 H 5.436990 6.344958 7.078900 5.987169 6.166771 26 H 4.239817 4.965997 5.978681 5.482927 4.778398 27 H 4.715392 5.703929 5.981896 5.359455 4.341924 16 17 18 19 20 16 H 0.000000 17 H 2.506945 0.000000 18 H 2.490176 1.755302 0.000000 19 H 4.975245 4.318741 3.871714 0.000000 20 H 5.373020 5.187585 3.898457 2.449766 0.000000 21 H 4.139311 3.917600 2.353564 3.074573 1.758268 22 H 6.420724 5.187085 4.388755 2.587943 2.484237 23 H 6.344332 5.298469 4.074373 3.773683 2.516621 24 H 4.884196 3.257246 2.408258 4.048209 3.815376 25 H 6.325067 4.391421 3.959029 4.176443 4.328952 26 H 5.595448 3.709824 3.896198 2.660299 4.203782 27 H 4.843238 2.499023 3.107683 3.823725 4.999916 21 22 23 24 25 21 H 0.000000 22 H 3.062227 0.000000 23 H 2.476479 1.760555 0.000000 24 H 2.645471 3.066349 2.487246 0.000000 25 H 3.810774 2.488940 2.516359 1.756066 0.000000 26 H 4.067404 2.632747 3.805735 3.066651 2.466469 27 H 4.205751 3.808768 4.329808 2.492688 2.513827 26 27 26 H 0.000000 27 H 1.759032 0.000000 Stoichiometry C10H16O Framework group C1[X(C10H16O)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.845203 0.890087 0.918084 2 6 0 2.636890 0.297152 -0.259212 3 6 0 2.237051 -1.163098 -0.516305 4 6 0 0.725129 -1.293705 -0.754480 5 6 0 -0.073465 -0.715053 0.443176 6 6 0 0.318492 0.761804 0.747148 7 1 0 -0.145754 1.022989 1.710462 8 6 0 -0.271360 1.731822 -0.296698 9 6 0 -1.801316 1.629755 -0.338343 10 6 0 -2.263227 0.192960 -0.647149 11 6 0 -1.574337 -0.870319 0.207225 12 8 0 -2.208644 -1.766605 0.736940 13 1 0 -3.344452 0.073727 -0.526972 14 1 0 -2.031231 -0.041048 -1.698348 15 1 0 -2.210680 1.936552 0.633723 16 1 0 -2.216014 2.320724 -1.081595 17 1 0 0.029101 2.758918 -0.055817 18 1 0 0.132417 1.520716 -1.295683 19 1 0 0.157481 -1.332275 1.321565 20 1 0 0.443201 -2.344211 -0.891059 21 1 0 0.462544 -0.776500 -1.686931 22 1 0 2.516409 -1.774480 0.353390 23 1 0 2.788045 -1.568306 -1.373822 24 1 0 2.452385 0.887510 -1.167203 25 1 0 3.712889 0.368466 -0.060184 26 1 0 2.138573 0.366327 1.838498 27 1 0 2.109886 1.945306 1.063774 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7149405 0.9366067 0.7264352 Standard basis: 6-31G(d) (6D, 7F) There are 197 symmetry adapted cartesian basis functions of A symmetry. There are 197 symmetry adapted basis functions of A symmetry. 197 basis functions, 372 primitive gaussians, 197 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 657.3811985754 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 197 RedAO= T EigKep= 2.55D-03 NBF= 197 NBsUse= 197 1.00D-06 EigRej= -1.00D+00 NBFU= 197 Initial guess from the checkpoint file: "/scratch/webmo-13362/556642/Gau-3861.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 -0.001483 0.000549 0.001160 Ang= -0.22 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -465.939365615 A.U. after 12 cycles NFock= 12 Conv=0.99D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000311610 0.000280575 0.001052701 2 6 0.000281594 0.000634585 -0.000311120 3 6 0.000199101 0.000234643 0.000157876 4 6 -0.000194775 -0.001993475 -0.000473843 5 6 -0.000798610 0.002364636 0.003300677 6 6 0.000880912 0.001342269 -0.000396617 7 1 -0.000428133 -0.000260473 -0.000044149 8 6 0.000817094 -0.000242111 0.000422649 9 6 0.000993388 -0.001810164 -0.000137752 10 6 0.002166269 0.002080439 0.005011527 11 6 -0.002597157 -0.002736251 -0.013209083 12 8 -0.000068013 0.001166556 0.004144001 13 1 0.000254489 -0.000458227 0.000262860 14 1 -0.000909490 0.000553233 -0.000061823 15 1 -0.000094719 -0.000242720 -0.000278033 16 1 0.000288252 0.000334727 0.000233984 17 1 -0.000316899 -0.000556464 -0.000545947 18 1 -0.000307919 -0.000183195 0.000228324 19 1 -0.000071107 0.000592214 0.000355431 20 1 0.000280697 -0.000356078 0.000472993 21 1 -0.000064877 0.000426185 -0.000761554 22 1 0.000156908 -0.000405396 0.000113236 23 1 -0.000235303 0.000104773 0.000343028 24 1 -0.000345700 0.000084883 0.000300064 25 1 -0.000042210 -0.000484540 -0.000084114 26 1 0.000141270 -0.000397721 -0.000021323 27 1 -0.000296673 -0.000072901 -0.000073993 ------------------------------------------------------------------- Cartesian Forces: Max 0.013209083 RMS 0.001854158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001926500 RMS 0.000551603 Search for a local minimum. Step number 4 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -9.84D-04 DEPred=-1.76D-03 R= 5.58D-01 TightC=F SS= 1.41D+00 RLast= 3.96D-01 DXNew= 1.4270D+00 1.1874D+00 Trust test= 5.58D-01 RLast= 3.96D-01 DXMaxT set to 1.19D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00348 0.00405 0.00450 0.00488 0.00564 Eigenvalues --- 0.00769 0.01776 0.01987 0.02405 0.02804 Eigenvalues --- 0.03595 0.03851 0.03936 0.04084 0.04216 Eigenvalues --- 0.04345 0.04610 0.04762 0.04803 0.04913 Eigenvalues --- 0.05201 0.05341 0.05408 0.05587 0.05849 Eigenvalues --- 0.06157 0.06561 0.07269 0.07932 0.08024 Eigenvalues --- 0.08088 0.08097 0.08110 0.08156 0.08387 Eigenvalues --- 0.08863 0.09661 0.10658 0.11684 0.12083 Eigenvalues --- 0.12368 0.13748 0.16175 0.17294 0.18572 Eigenvalues --- 0.19745 0.21170 0.24911 0.25368 0.26996 Eigenvalues --- 0.27352 0.27599 0.27888 0.28167 0.28580 Eigenvalues --- 0.28747 0.28933 0.29164 0.31450 0.31737 Eigenvalues --- 0.31890 0.31901 0.31909 0.31913 0.31919 Eigenvalues --- 0.31950 0.31972 0.31982 0.31987 0.32010 Eigenvalues --- 0.32081 0.32403 0.34758 0.34815 0.79733 RFO step: Lambda=-2.19130335D-03 EMin= 3.48458831D-03 Quartic linear search produced a step of -0.25739. Iteration 1 RMS(Cart)= 0.04917592 RMS(Int)= 0.00256521 Iteration 2 RMS(Cart)= 0.00278329 RMS(Int)= 0.00123145 Iteration 3 RMS(Cart)= 0.00001033 RMS(Int)= 0.00123142 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00123142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90574 -0.00017 -0.00046 0.00202 0.00157 2.90731 R2 2.91320 0.00065 -0.00064 0.00351 0.00279 2.91598 R3 2.07660 0.00041 0.00008 0.00171 0.00178 2.07838 R4 2.07420 0.00031 -0.00015 0.00242 0.00227 2.07647 R5 2.90200 -0.00015 -0.00043 0.00216 0.00174 2.90375 R6 2.07613 0.00034 0.00009 0.00122 0.00131 2.07745 R7 2.07222 0.00037 -0.00011 0.00265 0.00254 2.07476 R8 2.90287 -0.00009 0.00021 -0.00111 -0.00081 2.90205 R9 2.07715 0.00039 -0.00002 0.00203 0.00201 2.07916 R10 2.07278 0.00035 -0.00005 0.00206 0.00201 2.07479 R11 2.93180 -0.00019 -0.00081 0.00374 0.00292 2.93472 R12 2.07156 0.00040 -0.00020 0.00301 0.00281 2.07436 R13 2.07519 0.00016 0.00038 0.00045 0.00083 2.07602 R14 2.94405 -0.00150 -0.00191 0.00258 0.00095 2.94500 R15 2.88603 0.00064 -0.00115 0.00072 0.00057 2.88660 R16 2.07515 -0.00061 0.00114 -0.00425 -0.00311 2.07204 R17 2.08017 0.00007 0.00004 0.00116 0.00120 2.08138 R18 2.91439 -0.00163 -0.00006 0.00027 -0.00080 2.91360 R19 2.89869 0.00014 0.00032 0.00362 0.00301 2.90170 R20 2.07287 0.00056 -0.00003 0.00259 0.00256 2.07543 R21 2.07489 0.00019 0.00025 0.00045 0.00070 2.07560 R22 2.91110 -0.00004 0.00005 -0.00108 -0.00137 2.90973 R23 2.07579 0.00033 -0.00026 0.00291 0.00265 2.07844 R24 2.07167 0.00016 0.00037 0.00001 0.00038 2.07205 R25 2.88769 -0.00081 -0.00827 0.04141 0.03412 2.92181 R26 2.06811 -0.00029 -0.00015 -0.00036 -0.00051 2.06760 R27 2.08179 0.00022 -0.00087 0.00305 0.00218 2.08397 R28 2.30382 -0.00154 -0.00496 0.02240 0.01744 2.32126 A1 1.97459 0.00014 -0.00197 0.00856 0.00641 1.98100 A2 1.89658 -0.00006 0.00109 -0.00483 -0.00367 1.89291 A3 1.92643 -0.00012 -0.00068 0.00203 0.00138 1.92781 A4 1.89400 0.00006 0.00058 -0.00180 -0.00120 1.89280 A5 1.91084 -0.00004 0.00097 -0.00350 -0.00244 1.90840 A6 1.85736 0.00001 0.00016 -0.00113 -0.00099 1.85637 A7 1.93992 -0.00009 -0.00090 0.00373 0.00276 1.94268 A8 1.91676 -0.00002 -0.00064 0.00398 0.00337 1.92013 A9 1.91895 0.00003 0.00033 -0.00313 -0.00280 1.91615 A10 1.90591 0.00016 -0.00046 0.00295 0.00246 1.90837 A11 1.92592 -0.00006 0.00062 -0.00344 -0.00276 1.92316 A12 1.85443 -0.00002 0.00112 -0.00437 -0.00326 1.85117 A13 1.94236 -0.00045 -0.00164 0.00620 0.00459 1.94694 A14 1.90738 0.00021 0.00100 -0.00456 -0.00360 1.90378 A15 1.92983 -0.00008 -0.00088 0.00307 0.00222 1.93204 A16 1.90237 0.00001 0.00104 -0.00339 -0.00232 1.90005 A17 1.91962 0.00041 -0.00022 0.00114 0.00088 1.92050 A18 1.86024 -0.00007 0.00083 -0.00303 -0.00220 1.85804 A19 1.93395 0.00076 -0.00170 0.00978 0.00807 1.94202 A20 1.93256 -0.00057 0.00141 -0.00815 -0.00680 1.92576 A21 1.90388 0.00025 -0.00036 0.00141 0.00110 1.90498 A22 1.89781 0.00021 -0.00023 0.00531 0.00513 1.90294 A23 1.93557 -0.00093 0.00089 -0.00908 -0.00821 1.92736 A24 1.85881 0.00023 0.00010 0.00014 0.00024 1.85905 A25 1.95485 -0.00005 0.00044 -0.00000 0.00021 1.95507 A26 1.92696 0.00074 0.01365 -0.03720 -0.02356 1.90340 A27 1.87507 -0.00034 -0.01621 0.05456 0.03846 1.91353 A28 1.95386 -0.00022 -0.00168 -0.00533 -0.00645 1.94742 A29 1.90058 0.00004 -0.00131 0.00656 0.00471 1.90529 A30 1.84743 -0.00019 0.00400 -0.01587 -0.01222 1.83521 A31 1.92802 0.00002 0.00304 -0.01444 -0.01114 1.91689 A32 1.87642 0.00006 -0.00037 0.00275 0.00243 1.87885 A33 1.98393 -0.00010 0.00243 -0.01192 -0.00970 1.97424 A34 1.86457 -0.00001 -0.00004 0.00381 0.00358 1.86815 A35 1.94761 0.00000 -0.00543 0.01998 0.01442 1.96203 A36 1.85644 0.00004 0.00027 0.00085 0.00129 1.85773 A37 1.93692 -0.00002 -0.00233 0.01921 0.01632 1.95325 A38 1.91297 -0.00046 0.00487 -0.02246 -0.01718 1.89580 A39 1.93289 0.00009 -0.00294 0.00630 0.00323 1.93612 A40 1.91928 0.00045 0.00199 -0.00595 -0.00346 1.91582 A41 1.90636 -0.00010 -0.00148 0.00245 0.00083 1.90719 A42 1.85365 0.00006 -0.00007 -0.00053 -0.00071 1.85294 A43 1.94612 0.00063 0.00134 -0.00528 -0.00573 1.94039 A44 1.90614 -0.00011 0.00133 -0.00165 0.00072 1.90686 A45 1.93239 -0.00018 -0.00142 0.00160 0.00019 1.93258 A46 1.90302 0.00004 -0.00107 0.00705 0.00628 1.90930 A47 1.91615 -0.00059 0.00003 -0.00400 -0.00318 1.91297 A48 1.85767 0.00019 -0.00028 0.00279 0.00223 1.85990 A49 1.98420 -0.00173 -0.00114 -0.02501 -0.02502 1.95918 A50 1.95610 0.00085 -0.00152 0.01370 0.01239 1.96849 A51 1.90314 -0.00031 0.00244 -0.00800 -0.00623 1.89690 A52 1.88408 -0.00017 -0.00329 0.01344 0.00932 1.89340 A53 1.86583 0.00164 0.00069 0.01173 0.01243 1.87826 A54 1.86471 -0.00015 0.00314 -0.00482 -0.00160 1.86311 A55 2.04730 0.00025 -0.00062 -0.01429 -0.02000 2.02730 A56 2.11640 -0.00020 0.00320 -0.00255 -0.00904 2.10736 A57 2.11757 0.00011 -0.00250 0.02938 0.01622 2.13379 D1 -0.95225 -0.00016 -0.00173 0.00483 0.00317 -0.94908 D2 1.15872 -0.00004 -0.00331 0.01362 0.01035 1.16907 D3 -3.08994 -0.00005 -0.00213 0.00882 0.00673 -3.08321 D4 1.15245 -0.00004 -0.00152 0.00472 0.00322 1.15567 D5 -3.01977 0.00009 -0.00309 0.01351 0.01041 -3.00936 D6 -0.98524 0.00007 -0.00192 0.00871 0.00679 -0.97846 D7 -3.10016 -0.00012 -0.00107 0.00169 0.00067 -3.09950 D8 -0.98920 0.00000 -0.00265 0.01048 0.00785 -0.98135 D9 1.04533 -0.00002 -0.00148 0.00568 0.00423 1.04956 D10 0.91874 0.00007 -0.00302 0.01576 0.01278 0.93152 D11 2.94721 0.00010 -0.00164 0.01416 0.01247 2.95968 D12 -1.28615 0.00013 -0.00012 0.01006 0.01001 -1.27614 D13 -1.18742 0.00001 -0.00353 0.01761 0.01413 -1.17330 D14 0.84105 0.00004 -0.00215 0.01600 0.01382 0.85486 D15 2.89088 0.00007 -0.00063 0.01191 0.01136 2.90224 D16 3.07526 -0.00001 -0.00458 0.02185 0.01729 3.09255 D17 -1.17946 0.00001 -0.00320 0.02024 0.01698 -1.16248 D18 0.87037 0.00005 -0.00168 0.01615 0.01452 0.88489 D19 0.97695 -0.00026 0.00715 -0.03325 -0.02607 0.95088 D20 -1.12494 -0.00012 0.00623 -0.02996 -0.02371 -1.14865 D21 3.11587 -0.00011 0.00513 -0.02533 -0.02017 3.09570 D22 -1.14038 -0.00028 0.00882 -0.04258 -0.03374 -1.17412 D23 3.04091 -0.00015 0.00790 -0.03929 -0.03138 3.00953 D24 0.99853 -0.00013 0.00681 -0.03466 -0.02784 0.97070 D25 3.11062 -0.00032 0.00738 -0.03705 -0.02966 3.08096 D26 1.00872 -0.00018 0.00646 -0.03377 -0.02730 0.98143 D27 -1.03366 -0.00017 0.00537 -0.02913 -0.02375 -1.05741 D28 -0.98871 0.00025 -0.00486 0.02658 0.02176 -0.96695 D29 -3.09610 -0.00015 -0.00437 0.01880 0.01448 -3.08163 D30 1.14695 -0.00025 -0.00509 0.02252 0.01746 1.16441 D31 1.11614 0.00024 -0.00397 0.02259 0.01864 1.13478 D32 -0.99126 -0.00016 -0.00347 0.01481 0.01136 -0.97990 D33 -3.03139 -0.00027 -0.00420 0.01852 0.01434 -3.01705 D34 -3.13349 0.00038 -0.00248 0.01762 0.01515 -3.11834 D35 1.04230 -0.00002 -0.00199 0.00984 0.00787 1.05016 D36 -0.99784 -0.00012 -0.00272 0.01355 0.01085 -0.98699 D37 0.96771 -0.00017 -0.00096 0.00091 -0.00032 0.96739 D38 -3.12537 0.00007 0.00807 -0.03441 -0.02597 3.13185 D39 -1.11863 0.00004 0.01028 -0.04220 -0.03195 -1.15059 D40 3.09558 -0.00025 -0.00044 0.00049 -0.00021 3.09537 D41 -0.99750 -0.00001 0.00859 -0.03483 -0.02586 -1.02336 D42 1.00924 -0.00004 0.01080 -0.04263 -0.03184 0.97739 D43 -1.14938 -0.00037 0.00005 -0.00136 -0.00158 -1.15095 D44 1.04073 -0.00013 0.00908 -0.03668 -0.02722 1.01351 D45 3.04747 -0.00016 0.01129 -0.04447 -0.03321 3.01426 D46 -0.92299 0.00051 0.00348 -0.01409 -0.01052 -0.93351 D47 -2.95883 0.00044 0.00233 -0.01194 -0.00957 -2.96840 D48 1.30206 0.00040 0.00484 -0.02575 -0.02104 1.28102 D49 -3.09824 -0.00026 -0.01383 0.03929 0.02508 -3.07316 D50 1.14911 -0.00033 -0.01498 0.04144 0.02603 1.17514 D51 -0.87319 -0.00037 -0.01247 0.02763 0.01456 -0.85863 D52 1.14831 0.00008 -0.01693 0.05780 0.04089 1.18920 D53 -0.88752 0.00001 -0.01808 0.05995 0.04183 -0.84569 D54 -2.90982 -0.00004 -0.01557 0.04615 0.03037 -2.87945 D55 -1.45048 0.00145 0.00164 0.08186 0.08218 -1.36829 D56 1.75671 -0.00150 -0.03055 -0.13393 -0.16292 1.59379 D57 0.74019 0.00179 0.01176 0.04959 0.06049 0.80068 D58 -2.33581 -0.00116 -0.02043 -0.16620 -0.18461 -2.52042 D59 2.80863 0.00160 0.01171 0.04489 0.05535 2.86398 D60 -0.26737 -0.00135 -0.02048 -0.17091 -0.18975 -0.45712 D61 -3.06412 -0.00045 0.00799 -0.06954 -0.06203 -3.12615 D62 -0.94086 -0.00022 0.01224 -0.07947 -0.06736 -1.00823 D63 1.09865 -0.00037 0.01334 -0.08998 -0.07666 1.02199 D64 1.02452 -0.00040 0.00643 -0.05688 -0.05096 0.97357 D65 -3.13540 -0.00017 0.01068 -0.06682 -0.05629 3.09149 D66 -1.09589 -0.00032 0.01178 -0.07733 -0.06559 -1.16148 D67 -1.00274 -0.00041 0.00910 -0.07236 -0.06368 -1.06642 D68 1.12052 -0.00018 0.01336 -0.08229 -0.06902 1.05150 D69 -3.12316 -0.00033 0.01445 -0.09280 -0.07831 3.08171 D70 -1.00255 -0.00041 -0.00021 0.01254 0.01276 -0.98979 D71 1.10174 -0.00003 0.00020 0.01689 0.01742 1.11916 D72 -3.14145 0.00004 -0.00018 0.02024 0.02068 -3.12076 D73 -3.12212 -0.00011 -0.00615 0.03211 0.02600 -3.09611 D74 -1.01783 0.00027 -0.00574 0.03646 0.03066 -0.98717 D75 1.02217 0.00034 -0.00612 0.03980 0.03392 1.05609 D76 1.13335 -0.00038 -0.00634 0.03471 0.02834 1.16169 D77 -3.04555 0.00000 -0.00593 0.03906 0.03300 -3.01255 D78 -1.00555 0.00007 -0.00631 0.04240 0.03626 -0.96929 D79 0.84455 0.00090 -0.00233 0.05814 0.05684 0.90139 D80 2.98707 0.00002 -0.00870 0.06766 0.05963 3.04670 D81 -1.23524 0.00016 -0.00416 0.06486 0.06113 -1.17412 D82 -1.26156 0.00061 -0.00413 0.05887 0.05544 -1.20612 D83 0.88095 -0.00027 -0.01050 0.06839 0.05823 0.93919 D84 2.94183 -0.00014 -0.00596 0.06559 0.05973 3.00155 D85 2.99274 0.00069 -0.00320 0.05374 0.05097 3.04371 D86 -1.14793 -0.00020 -0.00957 0.06326 0.05376 -1.09417 D87 0.91295 -0.00006 -0.00503 0.06046 0.05525 0.96820 D88 -0.73304 -0.00161 -0.00258 -0.09698 -0.09972 -0.83276 D89 2.34291 0.00133 0.02942 0.11769 0.14839 2.49131 D90 -2.91464 -0.00137 0.00261 -0.10745 -0.10519 -3.01983 D91 0.16132 0.00157 0.03461 0.10722 0.14292 0.30424 D92 1.36792 -0.00193 0.00024 -0.11417 -0.11424 1.25367 D93 -1.83932 0.00101 0.03225 0.10050 0.13387 -1.70545 Item Value Threshold Converged? Maximum Force 0.001926 0.000450 NO RMS Force 0.000552 0.000300 NO Maximum Displacement 0.242464 0.001800 NO RMS Displacement 0.049908 0.001200 NO Predicted change in Energy=-1.588755D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031122 -0.049043 0.018655 2 6 0 0.009463 0.069314 1.552041 3 6 0 1.453549 0.179030 2.065562 4 6 0 2.207660 1.331747 1.386640 5 6 0 2.175072 1.192791 -0.159773 6 6 0 0.719433 1.087657 -0.706365 7 1 0 0.793340 0.813441 -1.770537 8 6 0 -0.027061 2.435682 -0.653939 9 6 0 0.732761 3.540943 -1.401518 10 6 0 2.158453 3.709994 -0.845015 11 6 0 2.925289 2.368874 -0.782127 12 8 0 4.125838 2.287926 -1.029087 13 1 0 2.755645 4.424433 -1.419519 14 1 0 2.092103 4.105005 0.182461 15 1 0 0.785656 3.285742 -2.470056 16 1 0 0.196019 4.494691 -1.334112 17 1 0 -1.022361 2.302919 -1.098856 18 1 0 -0.195912 2.750581 0.384675 19 1 0 2.738163 0.301682 -0.461621 20 1 0 3.252622 1.353969 1.722075 21 1 0 1.760181 2.286379 1.695382 22 1 0 1.981909 -0.763286 1.857200 23 1 0 1.468917 0.309817 3.155569 24 1 0 -0.560388 0.951645 1.876546 25 1 0 -0.488946 -0.797733 2.005070 26 1 0 0.426374 -1.006993 -0.268847 27 1 0 -1.070405 -0.083406 -0.336476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538482 0.000000 3 C 2.538916 1.536596 0.000000 4 C 2.964811 2.540308 1.535700 0.000000 5 C 2.537967 2.980330 2.549592 1.552985 0.000000 6 C 1.543072 2.577106 3.008008 2.579742 1.558429 7 H 2.150539 3.493953 3.943857 3.498100 2.155841 8 C 2.574152 3.235333 3.831498 3.221275 2.576503 9 C 3.935531 4.615071 4.882893 3.850935 3.022584 10 C 4.435146 4.859895 4.629908 3.261711 2.608858 11 C 3.902299 4.386156 3.882109 2.508819 1.527522 12 O 4.882571 5.341255 4.600590 3.229462 2.400108 13 H 5.463186 5.944640 5.644882 4.211832 3.516751 14 H 4.668087 4.743411 4.400807 3.025618 2.933428 15 H 4.240471 5.208181 5.538012 4.551296 3.412965 16 H 4.746271 5.286648 5.635965 4.631782 4.024707 17 H 2.786236 3.616753 4.544731 4.189737 3.512526 18 H 2.828254 2.931572 3.486973 2.965499 2.888719 19 H 2.832421 3.399211 2.837593 2.181407 1.096476 20 H 3.956395 3.492468 2.176035 1.097705 2.174499 21 H 3.387384 2.828593 2.161476 1.098582 2.193095 22 H 2.818277 2.162612 1.100245 2.159063 2.816333 23 H 3.495587 2.181548 1.097933 2.172371 3.502826 24 H 2.175606 1.099337 2.165318 2.836648 3.418696 25 H 2.171632 1.097915 2.175089 3.491249 3.968087 26 H 1.099831 2.155895 2.812687 3.373917 2.812275 27 H 1.098821 2.180810 3.494139 3.964530 3.491851 6 7 8 9 10 6 C 0.000000 7 H 1.101417 0.000000 8 C 1.541809 2.133429 0.000000 9 C 2.549907 2.753019 1.535515 0.000000 10 C 2.994437 3.333188 2.537095 1.539764 0.000000 11 C 2.552070 2.818073 2.955887 2.562142 1.546154 12 O 3.626071 3.718790 4.172427 3.636170 2.434495 13 H 3.973515 4.124697 3.504953 2.207473 1.094129 14 H 3.432000 4.041706 2.824369 2.162167 1.102789 15 H 2.818966 2.569370 2.163653 1.099863 2.169175 16 H 3.503699 3.754846 2.179889 1.096481 2.169357 17 H 2.159805 2.442636 1.098271 2.169046 3.487387 18 H 2.189415 3.062037 1.098358 2.162774 2.824118 19 H 2.180121 2.399478 3.498201 3.924010 3.478454 20 H 3.519274 4.305645 4.191881 4.570491 3.652124 21 H 2.878971 3.888048 2.955644 3.495756 2.939203 22 H 3.404659 4.130283 4.535987 5.541300 5.229088 23 H 4.010149 4.997656 4.611899 5.634639 5.295407 24 H 2.885805 3.892672 2.981637 4.372917 4.733653 25 H 3.516639 4.300621 4.211726 5.649913 5.954099 26 H 2.159830 2.388245 3.493696 4.696865 5.057868 27 H 2.170651 2.516825 2.745024 4.185885 5.007396 11 12 13 14 15 11 C 0.000000 12 O 1.228357 0.000000 13 H 2.158789 2.567982 0.000000 14 H 2.153783 2.984243 1.763140 0.000000 15 H 2.875374 3.772115 2.506212 3.068199 0.000000 16 H 3.503241 4.517337 2.562013 2.459061 1.760568 17 H 3.960885 5.148694 4.344764 3.819578 2.472864 18 H 3.353956 4.570591 3.842992 2.666527 3.065838 19 H 2.100244 2.488538 4.232606 3.911202 4.092763 20 H 2.721803 3.033756 4.420899 3.359377 5.233702 21 H 2.739039 3.608195 3.907023 2.388829 4.393096 22 H 4.203147 4.715610 6.184496 5.149481 6.045726 23 H 4.676130 5.336993 6.286269 4.861192 6.400831 24 H 4.607280 5.673541 5.824120 4.455257 5.113980 25 H 5.427050 6.326423 7.037485 5.832714 6.190810 26 H 4.231372 5.012034 6.020792 5.395448 4.837559 27 H 4.709337 5.753596 6.011011 5.273855 4.398669 16 17 18 19 20 16 H 0.000000 17 H 2.518663 0.000000 18 H 2.479871 1.756213 0.000000 19 H 4.980468 4.307268 3.914348 0.000000 20 H 5.342961 5.208996 3.953676 2.478005 0.000000 21 H 4.062151 3.943422 2.399944 3.090005 1.759967 22 H 6.404702 5.212055 4.388450 2.661393 2.473002 23 H 6.268228 5.317806 4.050536 3.833421 2.515306 24 H 4.840832 3.300360 2.365310 4.095109 3.837287 25 H 6.295162 4.419607 3.911787 4.208029 4.325418 26 H 5.608599 3.707191 3.864414 2.663486 4.186358 27 H 4.853667 2.505609 3.052258 3.830032 4.999225 21 22 23 24 25 21 H 0.000000 22 H 3.061994 0.000000 23 H 2.474628 1.760816 0.000000 24 H 2.683165 3.066698 2.483128 0.000000 25 H 3.829650 2.475515 2.526568 1.755547 0.000000 26 H 4.059992 2.645592 3.814120 3.068009 2.460142 27 H 4.213851 3.819826 4.335569 2.495780 2.516186 26 27 26 H 0.000000 27 H 1.760095 0.000000 Stoichiometry C10H16O Framework group C1[X(C10H16O)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.873883 0.869724 0.895240 2 6 0 2.622331 0.256497 -0.300882 3 6 0 2.184036 -1.195205 -0.549049 4 6 0 0.661257 -1.304136 -0.715343 5 6 0 -0.083522 -0.697975 0.505163 6 6 0 0.338396 0.778172 0.772884 7 1 0 -0.091820 1.065481 1.745245 8 6 0 -0.245147 1.754453 -0.268042 9 6 0 -1.775206 1.655772 -0.351629 10 6 0 -2.223116 0.218162 -0.673385 11 6 0 -1.589620 -0.820009 0.281327 12 8 0 -2.206541 -1.803233 0.683248 13 1 0 -3.310145 0.096813 -0.645819 14 1 0 -1.901423 -0.031055 -1.698347 15 1 0 -2.211796 1.968134 0.608329 16 1 0 -2.167435 2.342091 -1.111494 17 1 0 0.046639 2.776712 0.007722 18 1 0 0.184805 1.571332 -1.262023 19 1 0 0.123031 -1.299087 1.398616 20 1 0 0.364204 -2.354609 -0.830333 21 1 0 0.362220 -0.791996 -1.640097 22 1 0 2.493878 -1.815458 0.305247 23 1 0 2.689344 -1.607526 -1.432288 24 1 0 2.437517 0.852415 -1.206017 25 1 0 3.705013 0.300450 -0.124011 26 1 0 2.182540 0.339495 1.808047 27 1 0 2.166007 1.919936 1.033536 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6877670 0.9495402 0.7301034 Standard basis: 6-31G(d) (6D, 7F) There are 197 symmetry adapted cartesian basis functions of A symmetry. There are 197 symmetry adapted basis functions of A symmetry. 197 basis functions, 372 primitive gaussians, 197 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 657.2887326100 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 197 RedAO= T EigKep= 2.60D-03 NBF= 197 NBsUse= 197 1.00D-06 EigRej= -1.00D+00 NBFU= 197 Initial guess from the checkpoint file: "/scratch/webmo-13362/556642/Gau-3861.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999976 -0.000163 -0.002027 0.006685 Ang= -0.80 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -465.938146512 A.U. after 13 cycles NFock= 13 Conv=0.22D-08 -V/T= 2.0100 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 -0.000872996 -0.000581804 -0.000626391 2 6 -0.000359508 0.000827724 0.000284643 3 6 0.000099219 -0.001625527 -0.001083327 4 6 0.001852779 -0.002576616 -0.000029795 5 6 -0.004435112 0.006106134 -0.008152788 6 6 0.001448716 -0.001730287 0.002281778 7 1 -0.000131595 -0.000191751 0.000526730 8 6 -0.000783000 0.000158862 -0.000388277 9 6 0.001391644 -0.000819927 -0.000646336 10 6 0.003391000 -0.006995592 -0.004333263 11 6 0.016571851 0.009717985 0.014930878 12 8 -0.018346414 0.002192097 -0.003419005 13 1 -0.000025338 -0.000513675 -0.000796544 14 1 0.001445626 -0.002171273 -0.000977921 15 1 0.000117308 0.000278098 0.000459425 16 1 -0.000590472 -0.000164206 -0.000116671 17 1 0.000014998 0.000277005 0.000262590 18 1 0.000304459 -0.000285528 -0.000025469 19 1 -0.000584429 -0.001961264 0.003595809 20 1 -0.000549201 0.000111988 -0.000726941 21 1 0.000045408 -0.000433414 -0.000812218 22 1 -0.000108613 0.000165226 0.000224506 23 1 -0.000327978 0.000331604 -0.000449148 24 1 0.000124013 -0.000061590 -0.000119995 25 1 0.000301059 0.000173948 -0.000444781 26 1 -0.000110845 0.000111989 -0.000106165 27 1 0.000117421 -0.000340207 0.000688677 ------------------------------------------------------------------- Cartesian Forces: Max 0.018346414 RMS 0.003862507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017388989 RMS 0.001777844 Search for a local minimum. Step number 5 out of a maximum of 162 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= 1.22D-03 DEPred=-1.59D-03 R=-7.67D-01 Trust test=-7.67D-01 RLast= 5.56D-01 DXMaxT set to 5.94D-01 ITU= -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00439 0.00451 0.00473 0.00550 0.00591 Eigenvalues --- 0.01249 0.01981 0.02079 0.02438 0.03411 Eigenvalues --- 0.03549 0.03880 0.03916 0.04090 0.04146 Eigenvalues --- 0.04365 0.04603 0.04761 0.04797 0.04951 Eigenvalues --- 0.05215 0.05359 0.05569 0.05742 0.05870 Eigenvalues --- 0.06168 0.06527 0.07337 0.07975 0.08047 Eigenvalues --- 0.08109 0.08128 0.08156 0.08186 0.08450 Eigenvalues --- 0.08848 0.09445 0.10667 0.11605 0.12094 Eigenvalues --- 0.12406 0.13519 0.16101 0.17242 0.19088 Eigenvalues --- 0.19857 0.21018 0.24766 0.25339 0.27014 Eigenvalues --- 0.27336 0.27562 0.27859 0.28017 0.28573 Eigenvalues --- 0.28705 0.28937 0.29255 0.31451 0.31738 Eigenvalues --- 0.31888 0.31902 0.31906 0.31914 0.31923 Eigenvalues --- 0.31952 0.31969 0.31979 0.31990 0.32011 Eigenvalues --- 0.32081 0.32330 0.34797 0.34834 0.83061 RFO step: Lambda=-4.05897184D-04 EMin= 4.39365827D-03 Quartic linear search produced a step of -0.66599. Iteration 1 RMS(Cart)= 0.02888950 RMS(Int)= 0.00098049 Iteration 2 RMS(Cart)= 0.00102422 RMS(Int)= 0.00036799 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00036799 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036799 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90731 -0.00101 -0.00105 -0.00219 -0.00327 2.90404 R2 2.91598 0.00028 -0.00186 0.00154 -0.00029 2.91570 R3 2.07838 -0.00011 -0.00119 0.00088 -0.00031 2.07807 R4 2.07647 -0.00032 -0.00151 0.00049 -0.00102 2.07545 R5 2.90375 -0.00033 -0.00116 -0.00147 -0.00265 2.90110 R6 2.07745 -0.00015 -0.00088 0.00065 -0.00023 2.07722 R7 2.07476 -0.00046 -0.00169 0.00052 -0.00117 2.07359 R8 2.90205 0.00026 0.00054 0.00023 0.00074 2.90279 R9 2.07916 -0.00023 -0.00134 0.00073 -0.00061 2.07855 R10 2.07479 -0.00041 -0.00134 0.00046 -0.00088 2.07391 R11 2.93472 -0.00240 -0.00194 -0.00211 -0.00402 2.93070 R12 2.07436 -0.00074 -0.00187 0.00028 -0.00159 2.07278 R13 2.07602 -0.00062 -0.00055 -0.00008 -0.00064 2.07538 R14 2.94500 -0.00096 -0.00063 -0.00313 -0.00376 2.94125 R15 2.88660 0.00085 -0.00038 0.00142 0.00079 2.88739 R16 2.07204 0.00030 0.00207 -0.00073 0.00134 2.07338 R17 2.08138 -0.00047 -0.00080 -0.00016 -0.00096 2.08042 R18 2.91360 -0.00054 0.00053 -0.00298 -0.00217 2.91143 R19 2.90170 0.00025 -0.00200 0.00157 -0.00020 2.90151 R20 2.07543 -0.00015 -0.00170 0.00117 -0.00054 2.07489 R21 2.07560 -0.00015 -0.00047 0.00038 -0.00009 2.07551 R22 2.90973 -0.00016 0.00091 -0.00085 0.00009 2.90982 R23 2.07844 -0.00051 -0.00176 0.00035 -0.00141 2.07703 R24 2.07205 0.00014 -0.00025 0.00062 0.00037 2.07242 R25 2.92181 -0.01072 -0.02272 -0.01991 -0.04291 2.87890 R26 2.06760 0.00007 0.00034 -0.00051 -0.00018 2.06743 R27 2.08397 -0.00177 -0.00145 -0.00135 -0.00281 2.08116 R28 2.32126 -0.01739 -0.01162 -0.00807 -0.01968 2.30158 A1 1.98100 -0.00033 -0.00427 0.00186 -0.00240 1.97860 A2 1.89291 0.00002 0.00244 -0.00115 0.00125 1.89416 A3 1.92781 -0.00017 -0.00092 -0.00168 -0.00256 1.92525 A4 1.89280 0.00003 0.00080 -0.00041 0.00042 1.89322 A5 1.90840 0.00056 0.00162 0.00206 0.00365 1.91206 A6 1.85637 -0.00010 0.00066 -0.00088 -0.00021 1.85616 A7 1.94268 -0.00046 -0.00184 -0.00181 -0.00374 1.93894 A8 1.92013 0.00026 -0.00225 0.00327 0.00103 1.92117 A9 1.91615 -0.00015 0.00187 -0.00357 -0.00166 1.91449 A10 1.90837 0.00024 -0.00164 0.00306 0.00150 1.90986 A11 1.92316 0.00010 0.00184 -0.00174 0.00007 1.92324 A12 1.85117 0.00003 0.00217 0.00098 0.00313 1.85431 A13 1.94694 0.00021 -0.00306 -0.00007 -0.00312 1.94383 A14 1.90378 0.00003 0.00240 0.00171 0.00409 1.90788 A15 1.93204 -0.00025 -0.00148 -0.00325 -0.00474 1.92730 A16 1.90005 0.00019 0.00155 0.00280 0.00431 1.90436 A17 1.92050 -0.00028 -0.00058 -0.00162 -0.00220 1.91830 A18 1.85804 0.00011 0.00146 0.00062 0.00209 1.86013 A19 1.94202 0.00017 -0.00537 0.00722 0.00186 1.94388 A20 1.92576 0.00034 0.00453 -0.00151 0.00303 1.92879 A21 1.90498 0.00013 -0.00073 0.00093 0.00019 1.90517 A22 1.90294 -0.00028 -0.00342 0.00124 -0.00219 1.90075 A23 1.92736 -0.00051 0.00547 -0.00910 -0.00364 1.92372 A24 1.85905 0.00016 -0.00016 0.00084 0.00068 1.85973 A25 1.95507 0.00031 -0.00014 0.00595 0.00562 1.96069 A26 1.90340 -0.00012 0.01569 0.00610 0.02152 1.92492 A27 1.91353 -0.00202 -0.02562 -0.01881 -0.04437 1.86916 A28 1.94742 0.00091 0.00429 0.00462 0.00881 1.95623 A29 1.90529 -0.00019 -0.00314 -0.00305 -0.00627 1.89902 A30 1.83521 0.00109 0.00814 0.00449 0.01281 1.84801 A31 1.91689 0.00074 0.00742 0.00480 0.01202 1.92891 A32 1.87885 -0.00064 -0.00162 -0.00445 -0.00600 1.87285 A33 1.97424 0.00073 0.00646 0.00137 0.00775 1.98199 A34 1.86815 0.00028 -0.00238 0.00064 -0.00172 1.86643 A35 1.96203 -0.00105 -0.00960 -0.00075 -0.01008 1.95194 A36 1.85773 -0.00011 -0.00086 -0.00212 -0.00309 1.85464 A37 1.95325 -0.00146 -0.01087 -0.00008 -0.01058 1.94267 A38 1.89580 0.00059 0.01144 -0.00273 0.00850 1.90429 A39 1.93612 0.00024 -0.00215 -0.00082 -0.00293 1.93319 A40 1.91582 0.00018 0.00230 0.00079 0.00286 1.91868 A41 1.90719 0.00075 -0.00055 0.00220 0.00165 1.90884 A42 1.85294 -0.00023 0.00047 0.00066 0.00119 1.85413 A43 1.94039 0.00068 0.00382 0.00215 0.00668 1.94707 A44 1.90686 -0.00008 -0.00048 0.00121 0.00038 1.90725 A45 1.93258 -0.00051 -0.00013 -0.00262 -0.00281 1.92977 A46 1.90930 -0.00027 -0.00418 0.00093 -0.00336 1.90594 A47 1.91297 0.00012 0.00212 -0.00204 -0.00024 1.91272 A48 1.85990 0.00004 -0.00148 0.00034 -0.00103 1.85887 A49 1.95918 0.00111 0.01666 -0.01195 0.00477 1.96394 A50 1.96849 -0.00050 -0.00825 0.00228 -0.00615 1.96234 A51 1.89690 0.00093 0.00415 0.00341 0.00764 1.90454 A52 1.89340 -0.00015 -0.00621 -0.00255 -0.00869 1.88471 A53 1.87826 -0.00201 -0.00828 0.00442 -0.00394 1.87432 A54 1.86311 0.00051 0.00107 0.00544 0.00655 1.86966 A55 2.02730 0.00131 0.01332 -0.00430 0.01106 2.03837 A56 2.10736 0.00303 0.00602 0.00407 0.01302 2.12038 A57 2.13379 -0.00361 -0.01080 -0.00189 -0.00975 2.12404 D1 -0.94908 -0.00005 -0.00211 -0.00471 -0.00689 -0.95597 D2 1.16907 0.00012 -0.00690 0.00016 -0.00678 1.16229 D3 -3.08321 0.00023 -0.00448 0.00117 -0.00335 -3.08656 D4 1.15567 -0.00021 -0.00215 -0.00484 -0.00702 1.14865 D5 -3.00936 -0.00004 -0.00693 0.00003 -0.00692 -3.01628 D6 -0.97846 0.00007 -0.00452 0.00104 -0.00349 -0.98194 D7 -3.09950 -0.00041 -0.00044 -0.00750 -0.00798 -3.10748 D8 -0.98135 -0.00023 -0.00523 -0.00262 -0.00787 -0.98922 D9 1.04956 -0.00013 -0.00282 -0.00162 -0.00444 1.04511 D10 0.93152 -0.00046 -0.00851 -0.00778 -0.01622 0.91529 D11 2.95968 -0.00009 -0.00830 -0.00696 -0.01526 2.94441 D12 -1.27614 -0.00022 -0.00667 -0.01165 -0.01849 -1.29462 D13 -1.17330 -0.00030 -0.00941 -0.00723 -0.01656 -1.18985 D14 0.85486 0.00007 -0.00920 -0.00641 -0.01560 0.83927 D15 2.90224 -0.00005 -0.00757 -0.01110 -0.01882 2.88341 D16 3.09255 -0.00050 -0.01151 -0.00707 -0.01851 3.07404 D17 -1.16248 -0.00013 -0.01131 -0.00625 -0.01755 -1.18003 D18 0.88489 -0.00026 -0.00967 -0.01095 -0.02077 0.86412 D19 0.95088 0.00056 0.01736 0.00358 0.02089 0.97178 D20 -1.14865 0.00017 0.01579 -0.00099 0.01478 -1.13387 D21 3.09570 0.00016 0.01343 -0.00088 0.01255 3.10825 D22 -1.17412 0.00036 0.02247 -0.00141 0.02103 -1.15309 D23 3.00953 -0.00002 0.02090 -0.00598 0.01492 3.02445 D24 0.97070 -0.00003 0.01854 -0.00587 0.01268 0.98338 D25 3.08096 0.00012 0.01975 -0.00339 0.01632 3.09728 D26 0.98143 -0.00026 0.01818 -0.00795 0.01021 0.99163 D27 -1.05741 -0.00027 0.01582 -0.00784 0.00797 -1.04944 D28 -0.96695 -0.00005 -0.01449 0.00802 -0.00645 -0.97339 D29 -3.08163 -0.00003 -0.00964 0.00265 -0.00699 -3.08862 D30 1.16441 -0.00050 -0.01163 0.00194 -0.00967 1.15474 D31 1.13478 0.00024 -0.01242 0.01194 -0.00047 1.13431 D32 -0.97990 0.00026 -0.00757 0.00657 -0.00101 -0.98091 D33 -3.01705 -0.00021 -0.00955 0.00586 -0.00369 -3.02074 D34 -3.11834 0.00033 -0.01009 0.01339 0.00330 -3.11504 D35 1.05016 0.00035 -0.00524 0.00801 0.00276 1.05292 D36 -0.98699 -0.00012 -0.00722 0.00731 0.00008 -0.98691 D37 0.96739 -0.00107 0.00021 -0.02119 -0.02096 0.94643 D38 3.13185 0.00021 0.01729 -0.00678 0.01060 -3.14074 D39 -1.15059 0.00036 0.02128 -0.00829 0.01297 -1.13762 D40 3.09537 -0.00073 0.00014 -0.01756 -0.01743 3.07793 D41 -1.02336 0.00055 0.01722 -0.00314 0.01413 -1.00923 D42 0.97739 0.00070 0.02121 -0.00465 0.01649 0.99389 D43 -1.15095 -0.00100 0.00105 -0.02102 -0.01997 -1.17093 D44 1.01351 0.00029 0.01813 -0.00660 0.01159 1.02510 D45 3.01426 0.00043 0.02212 -0.00811 0.01395 3.02821 D46 -0.93351 0.00095 0.00700 0.02213 0.02916 -0.90435 D47 -2.96840 0.00117 0.00637 0.02454 0.03094 -2.93746 D48 1.28102 0.00170 0.01401 0.02714 0.04117 1.32219 D49 -3.07316 0.00022 -0.01671 0.00647 -0.01009 -3.08325 D50 1.17514 0.00043 -0.01733 0.00888 -0.00831 1.16682 D51 -0.85863 0.00097 -0.00970 0.01148 0.00192 -0.85671 D52 1.18920 -0.00153 -0.02723 0.00018 -0.02703 1.16218 D53 -0.84569 -0.00131 -0.02786 0.00259 -0.02524 -0.87093 D54 -2.87945 -0.00078 -0.02022 0.00519 -0.01502 -2.89447 D55 -1.36829 -0.00272 -0.05473 0.00160 -0.05295 -1.42125 D56 1.59379 0.00131 0.10850 -0.01142 0.09689 1.69068 D57 0.80068 -0.00179 -0.04028 0.01672 -0.02339 0.77729 D58 -2.52042 0.00224 0.12295 0.00370 0.12646 -2.39397 D59 2.86398 -0.00090 -0.03686 0.01814 -0.01849 2.84549 D60 -0.45712 0.00314 0.12637 0.00513 0.13135 -0.32577 D61 -3.12615 0.00070 0.04131 -0.01469 0.02683 -3.09932 D62 -1.00823 0.00038 0.04486 -0.01559 0.02933 -0.97890 D63 1.02199 0.00059 0.05105 -0.01687 0.03416 1.05615 D64 0.97357 -0.00004 0.03394 -0.02166 0.01254 0.98611 D65 3.09149 -0.00035 0.03749 -0.02257 0.01504 3.10653 D66 -1.16148 -0.00015 0.04368 -0.02385 0.01987 -1.14160 D67 -1.06642 0.00026 0.04241 -0.02073 0.02183 -1.04459 D68 1.05150 -0.00006 0.04597 -0.02163 0.02434 1.07583 D69 3.08171 0.00014 0.05216 -0.02291 0.02917 3.11088 D70 -0.98979 -0.00004 -0.00850 -0.00174 -0.01049 -1.00027 D71 1.11916 -0.00000 -0.01160 0.00159 -0.01016 1.10900 D72 -3.12076 -0.00030 -0.01377 0.00120 -0.01283 -3.13359 D73 -3.09611 0.00006 -0.01732 0.00122 -0.01618 -3.11229 D74 -0.98717 0.00010 -0.02042 0.00454 -0.01585 -1.00302 D75 1.05609 -0.00020 -0.02259 0.00416 -0.01852 1.03758 D76 1.16169 -0.00019 -0.01888 -0.00128 -0.02019 1.14150 D77 -3.01255 -0.00015 -0.02198 0.00204 -0.01986 -3.03241 D78 -0.96929 -0.00045 -0.02415 0.00166 -0.02253 -0.99182 D79 0.90139 -0.00049 -0.03785 0.02545 -0.01267 0.88871 D80 3.04670 -0.00022 -0.03971 0.01466 -0.02517 3.02152 D81 -1.17412 0.00072 -0.04071 0.02506 -0.01577 -1.18988 D82 -1.20612 -0.00064 -0.03692 0.02195 -0.01520 -1.22133 D83 0.93919 -0.00037 -0.03878 0.01116 -0.02770 0.91148 D84 3.00155 0.00057 -0.03978 0.02156 -0.01829 2.98326 D85 3.04371 -0.00060 -0.03394 0.02217 -0.01190 3.03181 D86 -1.09417 -0.00034 -0.03580 0.01138 -0.02440 -1.11856 D87 0.96820 0.00060 -0.03680 0.02177 -0.01499 0.95321 D88 -0.83276 0.00258 0.06641 -0.02990 0.03639 -0.79637 D89 2.49131 -0.00228 -0.09883 -0.01733 -0.11635 2.37495 D90 -3.01983 0.00256 0.07005 -0.02260 0.04736 -2.97247 D91 0.30424 -0.00230 -0.09518 -0.01003 -0.10538 0.19885 D92 1.25367 0.00308 0.07608 -0.02996 0.04611 1.29978 D93 -1.70545 -0.00177 -0.08915 -0.01739 -0.10663 -1.81208 Item Value Threshold Converged? Maximum Force 0.017389 0.000450 NO RMS Force 0.001778 0.000300 NO Maximum Displacement 0.141561 0.001800 NO RMS Displacement 0.028631 0.001200 NO Predicted change in Energy=-6.143325D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030248 -0.045272 0.019145 2 6 0 0.007760 0.055309 1.552131 3 6 0 1.452099 0.148108 2.064088 4 6 0 2.201380 1.322107 1.416107 5 6 0 2.170977 1.226923 -0.131529 6 6 0 0.722964 1.100605 -0.688135 7 1 0 0.810595 0.827865 -1.751119 8 6 0 -0.025762 2.446509 -0.648334 9 6 0 0.739427 3.533543 -1.416662 10 6 0 2.164384 3.720406 -0.863857 11 6 0 2.923330 2.404406 -0.749668 12 8 0 4.084103 2.302237 -1.103998 13 1 0 2.762655 4.403568 -1.474002 14 1 0 2.105339 4.155052 0.146325 15 1 0 0.797183 3.255018 -2.478333 16 1 0 0.200304 4.487588 -1.373725 17 1 0 -1.025543 2.314608 -1.082629 18 1 0 -0.182066 2.774612 0.388104 19 1 0 2.736748 0.329251 -0.410635 20 1 0 3.245845 1.342907 1.750437 21 1 0 1.747930 2.265928 1.747356 22 1 0 1.980896 -0.788227 1.832830 23 1 0 1.465255 0.253590 3.156394 24 1 0 -0.556040 0.937714 1.886444 25 1 0 -0.494962 -0.815050 1.992362 26 1 0 0.427041 -0.999605 -0.279866 27 1 0 -1.069342 -0.075898 -0.335204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536752 0.000000 3 C 2.533089 1.535195 0.000000 4 C 2.966714 2.536779 1.536091 0.000000 5 C 2.546875 2.981090 2.549777 1.550858 0.000000 6 C 1.542921 2.573509 3.002269 2.581203 1.556441 7 H 2.145512 3.486093 3.928028 3.494264 2.152431 8 C 2.579636 3.249770 3.850189 3.238265 2.565179 9 C 3.932157 4.631110 4.907616 3.879735 3.003565 10 C 4.447070 4.890906 4.673492 3.309296 2.598808 11 C 3.913517 4.395120 3.895206 2.526493 1.527938 12 O 4.868278 5.359130 4.648063 3.294879 2.400426 13 H 5.460949 5.971120 5.687229 4.261826 3.499055 14 H 4.713770 4.814978 4.490004 3.105985 2.942014 15 H 4.220658 5.206339 5.542147 4.568870 3.392339 16 H 4.747638 5.314396 5.675971 4.669876 4.007311 17 H 2.788109 3.621341 4.553489 4.200211 3.507904 18 H 2.847969 2.964052 3.518229 2.974454 2.863943 19 H 2.825110 3.372665 2.794172 2.146944 1.097184 20 H 3.956917 3.490333 2.177945 1.096866 2.170389 21 H 3.389731 2.820132 2.161712 1.098245 2.188312 22 H 2.808226 2.164164 1.099923 2.162356 2.820580 23 H 3.488292 2.176527 1.097466 2.170762 3.500837 24 H 2.174748 1.099216 2.165100 2.823534 3.404774 25 H 2.168433 1.097295 2.173445 3.488520 3.973386 26 H 1.099669 2.155191 2.803945 3.378601 2.832092 27 H 1.098280 2.177015 3.487756 3.964736 3.498356 6 7 8 9 10 6 C 0.000000 7 H 1.100909 0.000000 8 C 1.540661 2.129704 0.000000 9 C 2.539727 2.727200 1.535411 0.000000 10 C 2.995318 3.314630 2.542834 1.539810 0.000000 11 C 2.558377 2.819935 2.951133 2.547403 1.523448 12 O 3.593622 3.648067 4.137564 3.577811 2.398789 13 H 3.960744 4.083256 3.505292 2.203107 1.094036 14 H 3.454986 4.043121 2.844677 2.166776 1.101304 15 H 2.802109 2.533789 2.163290 1.099116 2.166185 16 H 3.494977 3.729404 2.177912 1.096676 2.169365 17 H 2.164881 2.455339 1.097986 2.170830 3.492816 18 H 2.186246 3.058018 1.098310 2.163864 2.822722 19 H 2.174240 2.399079 3.488660 3.907541 3.468853 20 H 3.517139 4.296115 4.204218 4.594729 3.695482 21 H 2.887932 3.896916 2.986289 3.554566 3.017843 22 H 3.391952 4.101957 4.543828 5.547806 5.256763 23 H 4.006099 4.984181 4.637670 5.674307 5.354438 24 H 2.879383 3.887368 2.997125 4.396258 4.765316 25 H 3.512568 4.291538 4.222699 5.661751 5.983349 26 H 2.159892 2.377256 3.495211 4.683943 5.063389 27 H 2.172805 2.521065 2.747662 4.179625 5.014816 11 12 13 14 15 11 C 0.000000 12 O 1.217942 0.000000 13 H 2.132399 2.509725 0.000000 14 H 2.129947 2.985253 1.766149 0.000000 15 H 2.869202 3.687876 2.488157 3.067599 0.000000 16 H 3.484819 4.464573 2.565688 2.459734 1.759447 17 H 3.963903 5.109706 4.343659 3.834056 2.480865 18 H 3.327921 4.544194 3.846078 2.682590 3.066950 19 H 2.110930 2.487728 4.210876 3.917350 4.073991 20 H 2.735200 3.125826 4.471926 3.432504 5.247343 21 H 2.763308 3.686359 3.997039 2.501965 4.442822 22 H 4.213121 4.753884 6.204919 5.224537 6.027863 23 H 4.691408 5.404281 6.351860 4.969066 6.419115 24 H 4.605029 5.686440 5.858198 4.523518 5.123709 25 H 5.437678 6.346082 7.061283 5.905194 6.182410 26 H 4.247288 4.995544 6.006274 5.437720 4.803340 27 H 4.718593 5.727527 6.003888 5.311440 4.378575 16 17 18 19 20 16 H 0.000000 17 H 2.511828 0.000000 18 H 2.486873 1.756734 0.000000 19 H 4.965165 4.306746 3.890662 0.000000 20 H 5.378172 5.216821 3.956804 2.440678 0.000000 21 H 4.131836 3.962744 2.414789 3.063562 1.759468 22 H 6.425476 5.212117 4.411288 2.617863 2.479641 23 H 6.328414 5.331152 4.090555 3.787627 2.516709 24 H 4.878768 3.306307 2.399807 4.060697 3.825835 25 H 6.319170 4.419484 3.944264 4.186618 4.325383 26 H 5.599752 3.706540 3.880967 2.667903 4.189886 27 H 4.849323 2.505011 3.071781 3.828337 4.998374 21 22 23 24 25 21 H 0.000000 22 H 3.064220 0.000000 23 H 2.472811 1.761559 0.000000 24 H 2.663039 3.068842 2.483230 0.000000 25 H 3.818772 2.481137 2.517820 1.757023 0.000000 26 H 4.064244 2.631089 3.802140 3.067988 2.459099 27 H 4.214051 3.809427 4.327124 2.495317 2.508748 26 27 26 H 0.000000 27 H 1.759392 0.000000 Stoichiometry C10H16O Framework group C1[X(C10H16O)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.859459 0.891200 0.897629 2 6 0 2.632514 0.282831 -0.282998 3 6 0 2.224390 -1.178614 -0.516314 4 6 0 0.708115 -1.310057 -0.724182 5 6 0 -0.080277 -0.701433 0.464589 6 6 0 0.327966 0.772680 0.752403 7 1 0 -0.115044 1.044547 1.722884 8 6 0 -0.269589 1.745296 -0.282286 9 6 0 -1.799186 1.625866 -0.341905 10 6 0 -2.242083 0.188245 -0.670695 11 6 0 -1.583593 -0.846424 0.233044 12 8 0 -2.217069 -1.764252 0.722618 13 1 0 -3.326028 0.058569 -0.598841 14 1 0 -1.955050 -0.049590 -1.706995 15 1 0 -2.224355 1.922385 0.627303 16 1 0 -2.210840 2.317010 -1.087264 17 1 0 0.015655 2.771907 -0.017184 18 1 0 0.149548 1.558107 -1.280069 19 1 0 0.147554 -1.310512 1.348290 20 1 0 0.425408 -2.363978 -0.835723 21 1 0 0.428085 -0.810110 -1.661080 22 1 0 2.522400 -1.782787 0.353166 23 1 0 2.757513 -1.591614 -1.382133 24 1 0 2.445546 0.864938 -1.196491 25 1 0 3.711062 0.349062 -0.092196 26 1 0 2.163301 0.372731 1.818574 27 1 0 2.135498 1.945811 1.031106 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7121860 0.9395517 0.7267844 Standard basis: 6-31G(d) (6D, 7F) There are 197 symmetry adapted cartesian basis functions of A symmetry. There are 197 symmetry adapted basis functions of A symmetry. 197 basis functions, 372 primitive gaussians, 197 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 657.5712575645 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 197 RedAO= T EigKep= 2.53D-03 NBF= 197 NBsUse= 197 1.00D-06 EigRej= -1.00D+00 NBFU= 197 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/556642/Gau-3861.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999995 0.002598 -0.000420 0.001919 Ang= 0.37 deg. B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999984 0.002759 0.001575 -0.004774 Ang= 0.66 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -465.939962072 A.U. after 11 cycles NFock= 11 Conv=0.90D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054192 0.000082792 0.000114225 2 6 -0.000025239 -0.000179917 -0.000048425 3 6 0.000090915 0.000197181 -0.000046438 4 6 -0.000239087 0.000302633 0.000008172 5 6 -0.000438271 -0.000714100 -0.000379820 6 6 0.000407150 0.000107528 -0.000086388 7 1 0.000066250 -0.000097704 0.000048309 8 6 -0.000028383 0.000018150 0.000182442 9 6 -0.000385993 0.000015339 0.000070227 10 6 0.000243294 0.000354605 0.000377176 11 6 0.000836840 -0.000122287 0.000377627 12 8 -0.000069376 -0.000376648 -0.000155494 13 1 -0.000213075 0.000139258 -0.000063006 14 1 -0.000339553 -0.000023763 -0.000136454 15 1 0.000054365 -0.000041257 0.000119693 16 1 -0.000115885 -0.000037651 -0.000154812 17 1 0.000106001 0.000126616 -0.000058512 18 1 0.000025607 0.000049630 0.000085583 19 1 0.000125305 -0.000201789 -0.000275535 20 1 -0.000067052 0.000011643 -0.000173748 21 1 -0.000157806 0.000137180 0.000305051 22 1 -0.000099867 0.000069023 0.000025265 23 1 0.000136428 0.000103357 -0.000061298 24 1 0.000113900 -0.000057360 0.000009396 25 1 -0.000042710 0.000025675 -0.000015846 26 1 -0.000016240 0.000048349 0.000019636 27 1 0.000086673 0.000063517 -0.000087026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000836840 RMS 0.000209169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000801733 RMS 0.000134051 Search for a local minimum. Step number 6 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 5 4 6 DE= -5.96D-04 DEPred=-6.14D-04 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 2.66D-01 DXNew= 9.9850D-01 7.9804D-01 Trust test= 9.71D-01 RLast= 2.66D-01 DXMaxT set to 7.98D-01 ITU= 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00372 0.00445 0.00474 0.00560 0.00636 Eigenvalues --- 0.01233 0.01971 0.02061 0.02448 0.03423 Eigenvalues --- 0.03564 0.03871 0.03913 0.04134 0.04290 Eigenvalues --- 0.04350 0.04613 0.04775 0.04796 0.04946 Eigenvalues --- 0.05227 0.05355 0.05578 0.05694 0.05865 Eigenvalues --- 0.06157 0.06606 0.07292 0.07988 0.08085 Eigenvalues --- 0.08096 0.08109 0.08112 0.08195 0.08437 Eigenvalues --- 0.08849 0.09468 0.10631 0.11677 0.12093 Eigenvalues --- 0.12392 0.13708 0.16155 0.17297 0.19069 Eigenvalues --- 0.20050 0.21622 0.24601 0.25910 0.26996 Eigenvalues --- 0.27352 0.27547 0.27849 0.28080 0.28578 Eigenvalues --- 0.28692 0.28962 0.29300 0.31467 0.31738 Eigenvalues --- 0.31887 0.31901 0.31907 0.31914 0.31922 Eigenvalues --- 0.31952 0.31970 0.31976 0.31987 0.32010 Eigenvalues --- 0.32086 0.32441 0.34796 0.34836 0.84030 RFO step: Lambda=-3.63677522D-05 EMin= 3.71885711D-03 Quartic linear search produced a step of -0.02677. Iteration 1 RMS(Cart)= 0.00605213 RMS(Int)= 0.00002149 Iteration 2 RMS(Cart)= 0.00003021 RMS(Int)= 0.00000539 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90404 0.00001 0.00005 0.00005 0.00009 2.90413 R2 2.91570 -0.00012 -0.00007 0.00008 0.00001 2.91571 R3 2.07807 -0.00005 -0.00004 -0.00001 -0.00005 2.07802 R4 2.07545 -0.00006 -0.00003 -0.00005 -0.00008 2.07537 R5 2.90110 -0.00005 0.00002 0.00009 0.00012 2.90121 R6 2.07722 -0.00010 -0.00003 -0.00019 -0.00022 2.07700 R7 2.07359 -0.00001 -0.00004 0.00011 0.00007 2.07366 R8 2.90279 -0.00027 0.00000 -0.00107 -0.00107 2.90172 R9 2.07855 -0.00011 -0.00004 -0.00020 -0.00024 2.07832 R10 2.07391 -0.00005 -0.00003 -0.00003 -0.00006 2.07385 R11 2.93070 0.00003 0.00003 -0.00046 -0.00043 2.93027 R12 2.07278 -0.00012 -0.00003 -0.00024 -0.00027 2.07250 R13 2.07538 0.00028 -0.00001 0.00080 0.00079 2.07618 R14 2.94125 -0.00048 0.00008 -0.00215 -0.00207 2.93917 R15 2.88739 0.00003 -0.00004 0.00046 0.00042 2.88781 R16 2.07338 0.00030 0.00005 0.00062 0.00067 2.07405 R17 2.08042 -0.00002 -0.00001 -0.00006 -0.00006 2.08035 R18 2.91143 0.00004 0.00008 -0.00003 0.00005 2.91148 R19 2.90151 -0.00028 -0.00008 -0.00060 -0.00068 2.90083 R20 2.07489 -0.00009 -0.00005 -0.00005 -0.00011 2.07478 R21 2.07551 0.00009 -0.00002 0.00033 0.00032 2.07582 R22 2.90982 0.00025 0.00003 0.00054 0.00057 2.91039 R23 2.07703 -0.00010 -0.00003 -0.00019 -0.00022 2.07681 R24 2.07242 0.00002 -0.00002 0.00013 0.00011 2.07252 R25 2.87890 0.00080 0.00024 0.00205 0.00228 2.88118 R26 2.06743 0.00001 0.00002 -0.00006 -0.00004 2.06739 R27 2.08116 -0.00012 0.00002 -0.00035 -0.00033 2.08083 R28 2.30158 0.00001 0.00006 -0.00031 -0.00025 2.30133 A1 1.97860 -0.00007 -0.00011 0.00081 0.00070 1.97931 A2 1.89416 0.00005 0.00006 -0.00027 -0.00020 1.89396 A3 1.92525 0.00007 0.00003 0.00052 0.00055 1.92580 A4 1.89322 0.00000 0.00002 -0.00025 -0.00023 1.89299 A5 1.91206 -0.00004 -0.00003 -0.00079 -0.00082 1.91123 A6 1.85616 -0.00001 0.00003 -0.00009 -0.00005 1.85610 A7 1.93894 -0.00004 0.00003 0.00037 0.00039 1.93934 A8 1.92117 0.00004 -0.00012 0.00008 -0.00004 1.92113 A9 1.91449 0.00000 0.00012 -0.00007 0.00005 1.91454 A10 1.90986 -0.00009 -0.00011 -0.00089 -0.00099 1.90887 A11 1.92324 0.00010 0.00007 0.00061 0.00068 1.92391 A12 1.85431 -0.00001 0.00000 -0.00012 -0.00012 1.85419 A13 1.94383 0.00001 -0.00004 -0.00006 -0.00010 1.94373 A14 1.90788 -0.00008 -0.00001 -0.00019 -0.00021 1.90767 A15 1.92730 0.00014 0.00007 0.00081 0.00088 1.92818 A16 1.90436 0.00005 -0.00005 0.00050 0.00045 1.90480 A17 1.91830 -0.00013 0.00004 -0.00119 -0.00116 1.91714 A18 1.86013 0.00001 0.00000 0.00015 0.00015 1.86028 A19 1.94388 -0.00001 -0.00027 0.00052 0.00025 1.94413 A20 1.92879 0.00004 0.00010 -0.00001 0.00009 1.92888 A21 1.90517 -0.00010 -0.00003 -0.00068 -0.00071 1.90446 A22 1.90075 -0.00013 -0.00008 -0.00120 -0.00127 1.89948 A23 1.92372 0.00020 0.00032 0.00094 0.00126 1.92498 A24 1.85973 0.00001 -0.00002 0.00043 0.00041 1.86014 A25 1.96069 -0.00006 -0.00016 -0.00235 -0.00251 1.95818 A26 1.92492 -0.00035 0.00005 -0.00430 -0.00424 1.92067 A27 1.86916 0.00026 0.00016 0.00386 0.00402 1.87318 A28 1.95623 0.00024 -0.00006 0.00040 0.00033 1.95656 A29 1.89902 -0.00007 0.00004 0.00139 0.00144 1.90046 A30 1.84801 -0.00003 -0.00002 0.00153 0.00151 1.84953 A31 1.92891 0.00010 -0.00002 -0.00100 -0.00103 1.92788 A32 1.87285 0.00005 0.00010 0.00017 0.00027 1.87312 A33 1.98199 -0.00026 0.00005 -0.00133 -0.00128 1.98071 A34 1.86643 -0.00012 -0.00005 0.00040 0.00035 1.86678 A35 1.95194 0.00009 -0.00012 -0.00006 -0.00017 1.95178 A36 1.85464 0.00014 0.00005 0.00208 0.00213 1.85677 A37 1.94267 0.00011 -0.00015 -0.00008 -0.00023 1.94244 A38 1.90429 0.00001 0.00023 -0.00030 -0.00007 1.90422 A39 1.93319 0.00001 -0.00001 0.00051 0.00051 1.93369 A40 1.91868 -0.00010 0.00002 -0.00119 -0.00117 1.91751 A41 1.90884 -0.00007 -0.00007 0.00035 0.00029 1.90913 A42 1.85413 0.00004 -0.00001 0.00072 0.00071 1.85484 A43 1.94707 -0.00007 -0.00003 -0.00093 -0.00095 1.94612 A44 1.90725 0.00005 -0.00003 -0.00059 -0.00062 1.90662 A45 1.92977 -0.00005 0.00007 0.00047 0.00054 1.93031 A46 1.90594 -0.00002 -0.00008 -0.00075 -0.00083 1.90511 A47 1.91272 0.00012 0.00009 0.00188 0.00197 1.91469 A48 1.85887 -0.00003 -0.00003 -0.00007 -0.00010 1.85877 A49 1.96394 -0.00003 0.00054 -0.00406 -0.00353 1.96041 A50 1.96234 -0.00014 -0.00017 -0.00045 -0.00062 1.96173 A51 1.90454 -0.00026 -0.00004 -0.00235 -0.00238 1.90216 A52 1.88471 0.00014 -0.00002 0.00257 0.00256 1.88727 A53 1.87432 0.00023 -0.00023 0.00324 0.00301 1.87732 A54 1.86966 0.00008 -0.00013 0.00152 0.00138 1.87104 A55 2.03837 -0.00032 0.00024 -0.00328 -0.00302 2.03535 A56 2.12038 -0.00020 -0.00011 0.00028 0.00021 2.12060 A57 2.12404 0.00052 -0.00017 0.00305 0.00292 2.12696 D1 -0.95597 0.00008 0.00010 0.00314 0.00324 -0.95272 D2 1.16229 -0.00003 -0.00010 0.00232 0.00223 1.16452 D3 -3.08656 -0.00002 -0.00009 0.00218 0.00209 -3.08447 D4 1.14865 0.00008 0.00010 0.00316 0.00327 1.15192 D5 -3.01628 -0.00004 -0.00009 0.00234 0.00225 -3.01403 D6 -0.98194 -0.00002 -0.00009 0.00220 0.00211 -0.97983 D7 -3.10748 0.00014 0.00020 0.00319 0.00339 -3.10409 D8 -0.98922 0.00002 0.00000 0.00237 0.00237 -0.98685 D9 1.04511 0.00004 0.00001 0.00223 0.00224 1.04735 D10 0.91529 0.00007 0.00009 0.00198 0.00207 0.91737 D11 2.94441 0.00001 0.00007 0.00202 0.00209 2.94651 D12 -1.29462 0.00007 0.00023 0.00393 0.00415 -1.29047 D13 -1.18985 0.00004 0.00007 0.00197 0.00203 -1.18782 D14 0.83927 -0.00002 0.00005 0.00200 0.00205 0.84132 D15 2.88341 0.00004 0.00020 0.00391 0.00411 2.88753 D16 3.07404 0.00007 0.00003 0.00264 0.00267 3.07671 D17 -1.18003 0.00001 0.00002 0.00268 0.00269 -1.17734 D18 0.86412 0.00007 0.00017 0.00459 0.00475 0.86887 D19 0.97178 -0.00001 0.00014 -0.00433 -0.00419 0.96758 D20 -1.13387 -0.00003 0.00024 -0.00479 -0.00455 -1.13842 D21 3.10825 -0.00007 0.00020 -0.00532 -0.00512 3.10313 D22 -1.15309 0.00003 0.00034 -0.00407 -0.00373 -1.15682 D23 3.02445 0.00001 0.00044 -0.00453 -0.00409 3.02036 D24 0.98338 -0.00004 0.00041 -0.00507 -0.00466 0.97872 D25 3.09728 0.00003 0.00036 -0.00376 -0.00340 3.09388 D26 0.99163 0.00002 0.00046 -0.00422 -0.00376 0.98788 D27 -1.04944 -0.00003 0.00042 -0.00475 -0.00433 -1.05377 D28 -0.97339 -0.00004 -0.00041 -0.00064 -0.00105 -0.97445 D29 -3.08862 0.00010 -0.00020 0.00053 0.00034 -3.08828 D30 1.15474 0.00013 -0.00021 0.00042 0.00021 1.15495 D31 1.13431 -0.00010 -0.00049 -0.00059 -0.00108 1.13323 D32 -0.98091 0.00004 -0.00028 0.00059 0.00031 -0.98060 D33 -3.02074 0.00007 -0.00029 0.00047 0.00018 -3.02056 D34 -3.11504 -0.00014 -0.00049 -0.00081 -0.00130 -3.11634 D35 1.05292 0.00001 -0.00028 0.00037 0.00009 1.05301 D36 -0.98691 0.00004 -0.00029 0.00026 -0.00004 -0.98695 D37 0.94643 0.00009 0.00057 0.00535 0.00592 0.95234 D38 -3.14074 0.00010 0.00041 0.00079 0.00121 -3.13953 D39 -1.13762 0.00003 0.00051 0.00252 0.00303 -1.13459 D40 3.07793 0.00005 0.00047 0.00485 0.00532 3.08326 D41 -1.00923 0.00006 0.00031 0.00030 0.00062 -1.00861 D42 0.99389 -0.00001 0.00041 0.00203 0.00244 0.99632 D43 -1.17093 0.00009 0.00058 0.00522 0.00579 -1.16514 D44 1.02510 0.00010 0.00042 0.00066 0.00108 1.02618 D45 3.02821 0.00004 0.00052 0.00239 0.00290 3.03112 D46 -0.90435 -0.00011 -0.00050 -0.00509 -0.00559 -0.90994 D47 -2.93746 -0.00016 -0.00057 -0.00499 -0.00556 -2.94302 D48 1.32219 -0.00031 -0.00054 -0.00770 -0.00824 1.31395 D49 -3.08325 0.00020 -0.00040 0.00215 0.00175 -3.08150 D50 1.16682 0.00016 -0.00047 0.00225 0.00178 1.16861 D51 -0.85671 0.00001 -0.00044 -0.00045 -0.00089 -0.85761 D52 1.16218 0.00014 -0.00037 -0.00083 -0.00120 1.16098 D53 -0.87093 0.00009 -0.00044 -0.00073 -0.00117 -0.87210 D54 -2.89447 -0.00006 -0.00041 -0.00344 -0.00385 -2.89832 D55 -1.42125 0.00009 -0.00078 0.01380 0.01302 -1.40823 D56 1.69068 0.00020 0.00177 0.01564 0.01740 1.70808 D57 0.77729 -0.00007 -0.00099 0.00771 0.00672 0.78401 D58 -2.39397 0.00004 0.00156 0.00955 0.01110 -2.38287 D59 2.84549 -0.00003 -0.00099 0.01055 0.00957 2.85506 D60 -0.32577 0.00008 0.00156 0.01239 0.01395 -0.31182 D61 -3.09932 -0.00002 0.00094 -0.00502 -0.00407 -3.10340 D62 -0.97890 -0.00007 0.00102 -0.00676 -0.00574 -0.98464 D63 1.05615 -0.00001 0.00114 -0.00577 -0.00463 1.05152 D64 0.98611 -0.00001 0.00103 -0.00253 -0.00150 0.98461 D65 3.10653 -0.00007 0.00110 -0.00427 -0.00317 3.10337 D66 -1.14160 -0.00001 0.00122 -0.00328 -0.00206 -1.14366 D67 -1.04459 -0.00001 0.00112 -0.00421 -0.00309 -1.04768 D68 1.07583 -0.00006 0.00120 -0.00595 -0.00476 1.07108 D69 3.11088 -0.00000 0.00132 -0.00496 -0.00365 3.10724 D70 -1.00027 -0.00001 -0.00006 -0.00285 -0.00292 -1.00319 D71 1.10900 -0.00004 -0.00019 -0.00478 -0.00498 1.10402 D72 -3.13359 -0.00008 -0.00021 -0.00494 -0.00516 -3.13875 D73 -3.11229 -0.00002 -0.00026 -0.00162 -0.00189 -3.11418 D74 -1.00302 -0.00005 -0.00040 -0.00355 -0.00395 -1.00697 D75 1.03758 -0.00009 -0.00041 -0.00371 -0.00413 1.03345 D76 1.14150 0.00002 -0.00022 -0.00201 -0.00223 1.13927 D77 -3.03241 -0.00001 -0.00035 -0.00395 -0.00430 -3.03671 D78 -0.99182 -0.00004 -0.00037 -0.00411 -0.00447 -0.99629 D79 0.88871 0.00007 -0.00118 0.00943 0.00824 0.89695 D80 3.02152 0.00013 -0.00092 0.00943 0.00850 3.03002 D81 -1.18988 -0.00002 -0.00121 0.00949 0.00827 -1.18161 D82 -1.22133 0.00006 -0.00108 0.01126 0.01018 -1.21114 D83 0.91148 0.00012 -0.00082 0.01126 0.01044 0.92193 D84 2.98326 -0.00003 -0.00111 0.01133 0.01022 2.99348 D85 3.03181 0.00004 -0.00105 0.01071 0.00966 3.04147 D86 -1.11856 0.00010 -0.00079 0.01071 0.00992 -1.10864 D87 0.95321 -0.00005 -0.00108 0.01078 0.00970 0.96291 D88 -0.79637 0.00007 0.00170 -0.01133 -0.00964 -0.80601 D89 2.37495 -0.00003 -0.00086 -0.01313 -0.01399 2.36096 D90 -2.97247 0.00016 0.00155 -0.00986 -0.00830 -2.98077 D91 0.19885 0.00006 -0.00100 -0.01165 -0.01266 0.18620 D92 1.29978 -0.00012 0.00182 -0.01455 -0.01274 1.28704 D93 -1.81208 -0.00022 -0.00073 -0.01635 -0.01709 -1.82917 Item Value Threshold Converged? Maximum Force 0.000802 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.030352 0.001800 NO RMS Displacement 0.006061 0.001200 NO Predicted change in Energy=-1.867983D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029703 -0.046121 0.018561 2 6 0 0.007985 0.056160 1.551490 3 6 0 1.451866 0.154322 2.063922 4 6 0 2.198873 1.326165 1.410774 5 6 0 2.171068 1.222748 -0.136154 6 6 0 0.723291 1.098621 -0.690797 7 1 0 0.808981 0.825349 -1.753767 8 6 0 -0.024327 2.445054 -0.647098 9 6 0 0.741851 3.533183 -1.412170 10 6 0 2.165573 3.718907 -0.854978 11 6 0 2.924322 2.400359 -0.753501 12 8 0 4.080933 2.294332 -1.119655 13 1 0 2.762395 4.409637 -1.457940 14 1 0 2.100907 4.143913 0.158765 15 1 0 0.803473 3.254517 -2.473464 16 1 0 0.201498 4.486689 -1.371362 17 1 0 -1.023519 2.315575 -1.083329 18 1 0 -0.181148 2.770512 0.390274 19 1 0 2.736219 0.323813 -0.413843 20 1 0 3.243064 1.350618 1.745238 21 1 0 1.742764 2.270672 1.737783 22 1 0 1.982285 -0.782226 1.837895 23 1 0 1.465046 0.266210 3.155560 24 1 0 -0.557823 0.937527 1.884770 25 1 0 -0.492876 -0.814839 1.992670 26 1 0 0.427740 -1.000778 -0.279084 27 1 0 -1.068488 -0.077118 -0.336533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536800 0.000000 3 C 2.533521 1.535257 0.000000 4 C 2.964452 2.536277 1.535525 0.000000 5 C 2.545066 2.981275 2.549338 1.550630 0.000000 6 C 1.542927 2.574148 3.001833 2.577929 1.555344 7 H 2.145693 3.486828 3.929164 3.492411 2.151715 8 C 2.578582 3.246790 3.843986 3.229453 2.564148 9 C 3.931120 4.627259 4.899391 3.868184 3.001497 10 C 4.444969 4.884874 4.662148 3.295445 2.597605 11 C 3.912495 4.394687 3.892388 2.522748 1.528161 12 O 4.865243 5.360348 4.650463 3.298874 2.400656 13 H 5.461653 5.966256 5.677034 4.249103 3.500435 14 H 4.702717 4.798930 4.468525 3.084936 2.936853 15 H 4.218837 5.202167 5.533489 4.555545 3.385472 16 H 4.746758 5.311318 5.668686 4.660332 4.007275 17 H 2.789165 3.620943 4.550135 4.193243 3.506679 18 H 2.845088 2.958361 3.508886 2.965140 2.864546 19 H 2.823854 3.373045 2.795999 2.150041 1.097538 20 H 3.955161 3.489827 2.177401 1.096722 2.169139 21 H 3.385986 2.819260 2.161001 1.098665 2.189345 22 H 2.810680 2.163972 1.099798 2.162095 2.820006 23 H 3.488924 2.177197 1.097436 2.169397 3.499831 24 H 2.174675 1.099101 2.164337 2.824019 3.407688 25 H 2.168539 1.097334 2.174021 3.488268 3.972437 26 H 1.099643 2.155067 2.805845 3.377454 2.829079 27 H 1.098237 2.177427 3.488256 3.962061 3.496359 6 7 8 9 10 6 C 0.000000 7 H 1.100875 0.000000 8 C 1.540690 2.131329 0.000000 9 C 2.539255 2.730121 1.535053 0.000000 10 C 2.995502 3.319766 2.541963 1.540110 0.000000 11 C 2.557928 2.820613 2.950907 2.545646 1.524653 12 O 3.589903 3.642208 4.135116 3.573483 2.401681 13 H 3.963494 4.092733 3.504693 2.202922 1.094015 14 H 3.448679 4.042242 2.837632 2.165146 1.101129 15 H 2.798611 2.533546 2.162429 1.098998 2.165750 16 H 3.494917 3.731043 2.178033 1.096732 2.171113 17 H 2.164810 2.455263 1.097928 2.169617 3.491675 18 H 2.186765 3.059563 1.098478 2.163885 2.820852 19 H 2.174606 2.400246 3.489224 3.908224 3.470865 20 H 3.513833 4.294613 4.194866 4.581362 3.678437 21 H 2.882886 3.892535 2.973328 3.538073 2.999760 22 H 3.393661 4.106212 4.540597 5.542955 5.248368 23 H 4.004693 4.984430 4.628801 5.662179 5.338189 24 H 2.881102 3.888405 2.994597 4.392767 4.760166 25 H 3.513031 4.291950 4.220760 5.658867 5.977567 26 H 2.159707 2.377977 3.494790 4.683946 5.062326 27 H 2.172173 2.519502 2.747376 4.179545 5.013756 11 12 13 14 15 11 C 0.000000 12 O 1.217809 0.000000 13 H 2.135334 2.515451 0.000000 14 H 2.133125 2.995966 1.766894 0.000000 15 H 2.861094 3.673758 2.490576 3.066430 0.000000 16 H 3.485440 4.463160 2.563518 2.463034 1.759332 17 H 3.962502 5.104625 4.342646 3.827225 2.480320 18 H 3.330042 4.546643 3.842795 2.673500 3.066714 19 H 2.112533 2.487845 4.217201 3.914674 4.070206 20 H 2.728965 3.130533 4.455221 3.409387 5.232006 21 H 2.760325 3.692228 3.978375 2.476004 4.425474 22 H 4.210893 4.755696 6.198915 5.205804 6.022683 23 H 4.686666 5.406811 6.335257 4.941829 6.407306 24 H 4.607135 5.690830 5.852616 4.508753 5.120135 25 H 5.436561 6.346120 7.056816 5.888984 6.179525 26 H 4.245672 4.991005 6.009402 5.427619 4.802501 27 H 4.717445 5.723075 6.005347 5.301650 4.378414 16 17 18 19 20 16 H 0.000000 17 H 2.509455 0.000000 18 H 2.488984 1.757288 0.000000 19 H 4.967010 4.307082 3.891525 0.000000 20 H 5.366494 5.209190 3.946803 2.443942 0.000000 21 H 4.117404 3.951330 2.401471 3.067036 1.759958 22 H 6.421215 5.211984 4.404316 2.619554 2.479350 23 H 6.316804 5.325507 4.077780 3.789437 2.515213 24 H 4.876015 3.305375 2.394836 4.063371 3.825814 25 H 6.317045 4.420728 3.939491 4.185079 4.325237 26 H 5.599692 3.708255 3.878325 2.664916 4.189629 27 H 4.848925 2.506932 3.069954 3.826554 4.996166 21 22 23 24 25 21 H 0.000000 22 H 3.063916 0.000000 23 H 2.470847 1.761532 0.000000 24 H 2.663003 3.067881 2.481445 0.000000 25 H 3.818826 2.480210 2.520801 1.756885 0.000000 26 H 4.061949 2.635522 3.805002 3.067674 2.458246 27 H 4.209281 3.812155 4.327976 2.494889 2.510129 26 27 26 H 0.000000 27 H 1.759302 0.000000 Stoichiometry C10H16O Framework group C1[X(C10H16O)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.860355 0.884619 0.901419 2 6 0 2.632540 0.278566 -0.281029 3 6 0 2.218684 -1.179995 -0.522552 4 6 0 0.702016 -1.304589 -0.727568 5 6 0 -0.081561 -0.702137 0.467219 6 6 0 0.328537 0.770034 0.756404 7 1 0 -0.113839 1.041822 1.727157 8 6 0 -0.264713 1.744025 -0.279511 9 6 0 -1.793834 1.625696 -0.344140 10 6 0 -2.235209 0.188856 -0.679726 11 6 0 -1.584919 -0.844831 0.233061 12 8 0 -2.222751 -1.755367 0.730208 13 1 0 -3.320119 0.061327 -0.619940 14 1 0 -1.936209 -0.045589 -1.713225 15 1 0 -2.220938 1.916904 0.625693 16 1 0 -2.203641 2.321299 -1.086444 17 1 0 0.019080 2.770243 -0.011582 18 1 0 0.157818 1.558072 -1.276277 19 1 0 0.146095 -1.314206 1.349338 20 1 0 0.415119 -2.356619 -0.844711 21 1 0 0.422276 -0.797546 -1.661226 22 1 0 2.516965 -1.790475 0.342260 23 1 0 2.747143 -1.589967 -1.392621 24 1 0 2.448713 0.865290 -1.192064 25 1 0 3.711158 0.340133 -0.088847 26 1 0 2.163119 0.362484 1.820616 27 1 0 2.137896 1.938297 1.038747 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7138053 0.9396283 0.7286463 Standard basis: 6-31G(d) (6D, 7F) There are 197 symmetry adapted cartesian basis functions of A symmetry. There are 197 symmetry adapted basis functions of A symmetry. 197 basis functions, 372 primitive gaussians, 197 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 657.8146276862 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 197 RedAO= T EigKep= 2.53D-03 NBF= 197 NBsUse= 197 1.00D-06 EigRej= -1.00D+00 NBFU= 197 Initial guess from the checkpoint file: "/scratch/webmo-13362/556642/Gau-3861.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000517 0.000181 0.001023 Ang= -0.13 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -465.939981163 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038723 -0.000085504 -0.000021320 2 6 -0.000065635 -0.000008857 0.000022655 3 6 0.000034741 -0.000040455 0.000050476 4 6 0.000003327 0.000074087 0.000107111 5 6 -0.000138487 0.000100686 -0.000071972 6 6 0.000090823 -0.000074818 0.000031963 7 1 -0.000068287 0.000019351 0.000022449 8 6 -0.000127211 0.000023881 -0.000088885 9 6 -0.000183274 -0.000086740 -0.000078500 10 6 0.000310278 0.000208340 0.000352976 11 6 0.000234894 -0.000140450 -0.000029505 12 8 -0.000067778 -0.000003139 -0.000108174 13 1 -0.000075773 0.000011889 -0.000059559 14 1 -0.000076360 -0.000010825 -0.000117320 15 1 -0.000005752 0.000009775 -0.000011639 16 1 0.000036617 -0.000015185 -0.000024495 17 1 0.000020108 0.000050745 0.000044171 18 1 0.000014724 -0.000027398 -0.000094840 19 1 0.000018986 0.000027797 -0.000017722 20 1 0.000002777 0.000026860 0.000060471 21 1 0.000057003 -0.000124106 0.000061556 22 1 -0.000015089 0.000027473 0.000017072 23 1 0.000001743 -0.000018375 -0.000020135 24 1 0.000011594 -0.000020728 -0.000001281 25 1 0.000011242 0.000043191 -0.000022327 26 1 -0.000015918 0.000020609 -0.000006919 27 1 0.000029429 0.000011896 0.000003692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352976 RMS 0.000086158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000245655 RMS 0.000043805 Search for a local minimum. Step number 7 out of a maximum of 162 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 5 4 6 7 DE= -1.91D-05 DEPred=-1.87D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 6.09D-02 DXNew= 1.3421D+00 1.8283D-01 Trust test= 1.02D+00 RLast= 6.09D-02 DXMaxT set to 7.98D-01 ITU= 1 1 -1 1 1 1 0 Eigenvalues --- 0.00303 0.00446 0.00475 0.00567 0.00648 Eigenvalues --- 0.01304 0.01995 0.02089 0.02419 0.03456 Eigenvalues --- 0.03579 0.03885 0.03990 0.04138 0.04308 Eigenvalues --- 0.04513 0.04668 0.04778 0.04795 0.04957 Eigenvalues --- 0.05252 0.05355 0.05572 0.05685 0.05861 Eigenvalues --- 0.06276 0.06583 0.07275 0.07981 0.08082 Eigenvalues --- 0.08093 0.08095 0.08114 0.08153 0.08437 Eigenvalues --- 0.08776 0.09166 0.10649 0.11653 0.12095 Eigenvalues --- 0.12381 0.13677 0.16142 0.17273 0.18970 Eigenvalues --- 0.19869 0.21582 0.24586 0.25940 0.26806 Eigenvalues --- 0.27349 0.27662 0.27847 0.28016 0.28588 Eigenvalues --- 0.28827 0.29225 0.29420 0.31576 0.31736 Eigenvalues --- 0.31887 0.31906 0.31908 0.31914 0.31935 Eigenvalues --- 0.31953 0.31967 0.31980 0.31994 0.32041 Eigenvalues --- 0.32208 0.32622 0.34802 0.34839 0.82899 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-5.02562501D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.32856 -0.32856 Iteration 1 RMS(Cart)= 0.00226859 RMS(Int)= 0.00000468 Iteration 2 RMS(Cart)= 0.00000521 RMS(Int)= 0.00000180 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90413 0.00003 0.00003 0.00002 0.00005 2.90419 R2 2.91571 0.00004 0.00000 0.00019 0.00019 2.91590 R3 2.07802 -0.00002 -0.00002 -0.00002 -0.00003 2.07799 R4 2.07537 -0.00003 -0.00003 -0.00005 -0.00007 2.07529 R5 2.90121 0.00006 0.00004 0.00013 0.00017 2.90138 R6 2.07700 -0.00002 -0.00007 0.00000 -0.00007 2.07693 R7 2.07366 -0.00005 0.00002 -0.00013 -0.00010 2.07356 R8 2.90172 0.00005 -0.00035 0.00032 -0.00003 2.90169 R9 2.07832 -0.00003 -0.00008 -0.00002 -0.00010 2.07821 R10 2.07385 -0.00002 -0.00002 -0.00002 -0.00004 2.07381 R11 2.93027 0.00025 -0.00014 0.00099 0.00085 2.93111 R12 2.07250 0.00002 -0.00009 0.00017 0.00008 2.07258 R13 2.07618 -0.00011 0.00026 -0.00046 -0.00020 2.07597 R14 2.93917 0.00008 -0.00068 0.00068 -0.00000 2.93917 R15 2.88781 0.00011 0.00014 0.00019 0.00033 2.88814 R16 2.07405 -0.00001 0.00022 -0.00012 0.00010 2.07415 R17 2.08035 -0.00003 -0.00002 -0.00006 -0.00008 2.08027 R18 2.91148 0.00005 0.00002 0.00031 0.00032 2.91181 R19 2.90083 -0.00001 -0.00022 0.00023 0.00001 2.90084 R20 2.07478 -0.00004 -0.00004 -0.00006 -0.00010 2.07468 R21 2.07582 -0.00010 0.00010 -0.00034 -0.00024 2.07558 R22 2.91039 0.00022 0.00019 0.00062 0.00080 2.91119 R23 2.07681 0.00001 -0.00007 0.00010 0.00003 2.07683 R24 2.07252 -0.00003 0.00003 -0.00008 -0.00004 2.07248 R25 2.88118 0.00013 0.00075 -0.00007 0.00068 2.88186 R26 2.06739 -0.00000 -0.00001 -0.00002 -0.00003 2.06735 R27 2.08083 -0.00011 -0.00011 -0.00028 -0.00039 2.08044 R28 2.30133 -0.00003 -0.00008 -0.00005 -0.00013 2.30119 A1 1.97931 0.00005 0.00023 0.00014 0.00037 1.97967 A2 1.89396 -0.00002 -0.00007 0.00004 -0.00003 1.89394 A3 1.92580 0.00000 0.00018 -0.00008 0.00010 1.92590 A4 1.89299 -0.00001 -0.00008 -0.00001 -0.00009 1.89290 A5 1.91123 -0.00003 -0.00027 -0.00004 -0.00031 1.91093 A6 1.85610 0.00001 -0.00002 -0.00006 -0.00008 1.85602 A7 1.93934 0.00000 0.00013 -0.00008 0.00005 1.93939 A8 1.92113 0.00001 -0.00001 0.00015 0.00014 1.92127 A9 1.91454 -0.00002 0.00002 -0.00017 -0.00015 1.91439 A10 1.90887 0.00000 -0.00033 0.00024 -0.00009 1.90878 A11 1.92391 0.00000 0.00022 -0.00011 0.00011 1.92403 A12 1.85419 -0.00000 -0.00004 -0.00003 -0.00007 1.85413 A13 1.94373 0.00002 -0.00003 -0.00017 -0.00021 1.94352 A14 1.90767 -0.00001 -0.00007 0.00014 0.00007 1.90774 A15 1.92818 0.00000 0.00029 -0.00020 0.00009 1.92828 A16 1.90480 0.00001 0.00015 0.00008 0.00022 1.90503 A17 1.91714 -0.00001 -0.00038 0.00028 -0.00010 1.91704 A18 1.86028 -0.00000 0.00005 -0.00012 -0.00007 1.86021 A19 1.94413 -0.00004 0.00008 -0.00009 -0.00001 1.94412 A20 1.92888 -0.00001 0.00003 -0.00015 -0.00012 1.92876 A21 1.90446 -0.00004 -0.00023 -0.00048 -0.00072 1.90374 A22 1.89948 0.00004 -0.00042 0.00077 0.00035 1.89983 A23 1.92498 0.00007 0.00041 0.00045 0.00086 1.92584 A24 1.86014 -0.00003 0.00013 -0.00051 -0.00038 1.85976 A25 1.95818 0.00000 -0.00083 0.00125 0.00042 1.95860 A26 1.92067 0.00007 -0.00139 0.00241 0.00101 1.92169 A27 1.87318 -0.00002 0.00132 -0.00169 -0.00037 1.87281 A28 1.95656 -0.00000 0.00011 -0.00004 0.00006 1.95662 A29 1.90046 -0.00001 0.00047 -0.00090 -0.00043 1.90003 A30 1.84953 -0.00005 0.00050 -0.00132 -0.00082 1.84871 A31 1.92788 -0.00002 -0.00034 0.00063 0.00028 1.92816 A32 1.87312 -0.00001 0.00009 -0.00071 -0.00062 1.87250 A33 1.98071 0.00002 -0.00042 0.00067 0.00025 1.98096 A34 1.86678 0.00002 0.00011 0.00008 0.00020 1.86698 A35 1.95178 0.00003 -0.00005 0.00053 0.00047 1.95225 A36 1.85677 -0.00006 0.00070 -0.00138 -0.00068 1.85609 A37 1.94244 -0.00002 -0.00008 0.00016 0.00008 1.94252 A38 1.90422 0.00004 -0.00002 0.00063 0.00061 1.90483 A39 1.93369 0.00001 0.00017 -0.00042 -0.00025 1.93344 A40 1.91751 -0.00000 -0.00038 0.00035 -0.00004 1.91747 A41 1.90913 0.00000 0.00009 -0.00037 -0.00027 1.90885 A42 1.85484 -0.00002 0.00023 -0.00037 -0.00014 1.85470 A43 1.94612 0.00005 -0.00031 0.00034 0.00002 1.94613 A44 1.90662 -0.00001 -0.00021 0.00026 0.00006 1.90668 A45 1.93031 -0.00000 0.00018 -0.00001 0.00017 1.93049 A46 1.90511 -0.00000 -0.00027 0.00023 -0.00004 1.90507 A47 1.91469 -0.00004 0.00065 -0.00067 -0.00003 1.91466 A48 1.85877 -0.00000 -0.00003 -0.00016 -0.00019 1.85857 A49 1.96041 -0.00008 -0.00116 -0.00098 -0.00215 1.95827 A50 1.96173 -0.00007 -0.00020 -0.00071 -0.00091 1.96082 A51 1.90216 -0.00002 -0.00078 0.00046 -0.00032 1.90184 A52 1.88727 0.00007 0.00084 -0.00014 0.00070 1.88797 A53 1.87732 0.00009 0.00099 0.00101 0.00199 1.87932 A54 1.87104 0.00002 0.00045 0.00049 0.00094 1.87198 A55 2.03535 -0.00001 -0.00099 -0.00022 -0.00122 2.03413 A56 2.12060 0.00004 0.00007 0.00054 0.00061 2.12120 A57 2.12696 -0.00003 0.00096 -0.00027 0.00069 2.12764 D1 -0.95272 -0.00002 0.00107 -0.00089 0.00018 -0.95255 D2 1.16452 -0.00000 0.00073 -0.00054 0.00019 1.16471 D3 -3.08447 -0.00001 0.00069 -0.00058 0.00010 -3.08436 D4 1.15192 -0.00001 0.00107 -0.00079 0.00029 1.15220 D5 -3.01403 0.00000 0.00074 -0.00043 0.00030 -3.01373 D6 -0.97983 -0.00000 0.00069 -0.00048 0.00021 -0.97962 D7 -3.10409 -0.00001 0.00111 -0.00088 0.00023 -3.10385 D8 -0.98685 0.00000 0.00078 -0.00053 0.00025 -0.98660 D9 1.04735 -0.00000 0.00074 -0.00057 0.00016 1.04751 D10 0.91737 -0.00000 0.00068 -0.00197 -0.00129 0.91608 D11 2.94651 0.00001 0.00069 -0.00194 -0.00126 2.94525 D12 -1.29047 -0.00005 0.00136 -0.00372 -0.00236 -1.29283 D13 -1.18782 -0.00000 0.00067 -0.00210 -0.00143 -1.18925 D14 0.84132 0.00001 0.00067 -0.00207 -0.00140 0.83992 D15 2.88753 -0.00005 0.00135 -0.00385 -0.00250 2.88503 D16 3.07671 0.00001 0.00088 -0.00200 -0.00112 3.07559 D17 -1.17734 0.00002 0.00088 -0.00197 -0.00109 -1.17843 D18 0.86887 -0.00004 0.00156 -0.00375 -0.00219 0.86668 D19 0.96758 0.00002 -0.00138 0.00200 0.00062 0.96821 D20 -1.13842 0.00001 -0.00149 0.00192 0.00043 -1.13799 D21 3.10313 0.00003 -0.00168 0.00210 0.00042 3.10355 D22 -1.15682 0.00000 -0.00123 0.00170 0.00047 -1.15635 D23 3.02036 -0.00001 -0.00134 0.00162 0.00028 3.02064 D24 0.97872 0.00001 -0.00153 0.00180 0.00027 0.97899 D25 3.09388 0.00000 -0.00112 0.00166 0.00054 3.09442 D26 0.98788 -0.00000 -0.00123 0.00158 0.00035 0.98822 D27 -1.05377 0.00001 -0.00142 0.00176 0.00034 -1.05343 D28 -0.97445 0.00001 -0.00035 0.00008 -0.00027 -0.97472 D29 -3.08828 -0.00002 0.00011 -0.00074 -0.00062 -3.08890 D30 1.15495 0.00004 0.00007 0.00026 0.00033 1.15527 D31 1.13323 0.00001 -0.00035 0.00019 -0.00016 1.13307 D32 -0.98060 -0.00002 0.00010 -0.00062 -0.00052 -0.98112 D33 -3.02056 0.00004 0.00006 0.00037 0.00043 -3.02012 D34 -3.11634 -0.00000 -0.00043 0.00025 -0.00018 -3.11652 D35 1.05301 -0.00003 0.00003 -0.00056 -0.00054 1.05247 D36 -0.98695 0.00003 -0.00001 0.00043 0.00042 -0.98653 D37 0.95234 -0.00003 0.00194 -0.00261 -0.00066 0.95168 D38 -3.13953 0.00003 0.00040 0.00010 0.00050 -3.13902 D39 -1.13459 -0.00000 0.00100 -0.00114 -0.00015 -1.13474 D40 3.08326 -0.00003 0.00175 -0.00233 -0.00058 3.08267 D41 -1.00861 0.00003 0.00020 0.00038 0.00058 -1.00803 D42 0.99632 -0.00000 0.00080 -0.00087 -0.00007 0.99626 D43 -1.16514 -0.00000 0.00190 -0.00225 -0.00034 -1.16548 D44 1.02618 0.00005 0.00036 0.00047 0.00082 1.02700 D45 3.03112 0.00002 0.00095 -0.00078 0.00017 3.03129 D46 -0.90994 0.00004 -0.00184 0.00340 0.00157 -0.90837 D47 -2.94302 0.00005 -0.00183 0.00387 0.00204 -2.94098 D48 1.31395 0.00008 -0.00271 0.00520 0.00249 1.31644 D49 -3.08150 -0.00006 0.00058 -0.00073 -0.00015 -3.08165 D50 1.16861 -0.00005 0.00059 -0.00026 0.00032 1.16893 D51 -0.85761 -0.00002 -0.00029 0.00107 0.00077 -0.85683 D52 1.16098 0.00001 -0.00039 0.00148 0.00108 1.16206 D53 -0.87210 0.00001 -0.00039 0.00194 0.00156 -0.87055 D54 -2.89832 0.00005 -0.00126 0.00327 0.00201 -2.89631 D55 -1.40823 -0.00002 0.00428 -0.00202 0.00226 -1.40597 D56 1.70808 0.00002 0.00572 0.00027 0.00599 1.71407 D57 0.78401 0.00004 0.00221 0.00142 0.00363 0.78763 D58 -2.38287 0.00008 0.00365 0.00371 0.00736 -2.37551 D59 2.85506 -0.00000 0.00314 -0.00050 0.00264 2.85770 D60 -0.31182 0.00004 0.00458 0.00179 0.00637 -0.30544 D61 -3.10340 0.00001 -0.00134 -0.00036 -0.00170 -3.10510 D62 -0.98464 0.00002 -0.00189 0.00060 -0.00128 -0.98592 D63 1.05152 0.00002 -0.00152 0.00029 -0.00123 1.05029 D64 0.98461 -0.00001 -0.00049 -0.00219 -0.00268 0.98193 D65 3.10337 -0.00001 -0.00104 -0.00122 -0.00226 3.10111 D66 -1.14366 -0.00000 -0.00068 -0.00154 -0.00221 -1.14587 D67 -1.04768 -0.00002 -0.00102 -0.00174 -0.00276 -1.05044 D68 1.07108 -0.00002 -0.00156 -0.00078 -0.00234 1.06874 D69 3.10724 -0.00001 -0.00120 -0.00109 -0.00229 3.10494 D70 -1.00319 -0.00001 -0.00096 0.00058 -0.00038 -1.00357 D71 1.10402 0.00001 -0.00164 0.00126 -0.00038 1.10364 D72 -3.13875 0.00000 -0.00169 0.00121 -0.00048 -3.13923 D73 -3.11418 -0.00004 -0.00062 -0.00056 -0.00118 -3.11536 D74 -1.00697 -0.00001 -0.00130 0.00012 -0.00118 -1.00815 D75 1.03345 -0.00002 -0.00136 0.00007 -0.00128 1.03217 D76 1.13927 -0.00002 -0.00073 -0.00010 -0.00083 1.13844 D77 -3.03671 0.00001 -0.00141 0.00058 -0.00083 -3.03754 D78 -0.99629 -0.00000 -0.00147 0.00054 -0.00093 -0.99723 D79 0.89695 0.00003 0.00271 0.00171 0.00442 0.90137 D80 3.03002 0.00001 0.00279 0.00028 0.00307 3.03309 D81 -1.18161 -0.00002 0.00272 0.00076 0.00347 -1.17814 D82 -1.21114 0.00001 0.00335 0.00102 0.00436 -1.20678 D83 0.92193 -0.00001 0.00343 -0.00042 0.00301 0.92494 D84 2.99348 -0.00004 0.00336 0.00006 0.00342 2.99690 D85 3.04147 0.00004 0.00317 0.00146 0.00463 3.04610 D86 -1.10864 0.00002 0.00326 0.00002 0.00328 -1.10536 D87 0.96291 -0.00001 0.00319 0.00050 0.00369 0.96660 D88 -0.80601 -0.00002 -0.00317 -0.00262 -0.00578 -0.81180 D89 2.36096 -0.00006 -0.00460 -0.00493 -0.00953 2.35143 D90 -2.98077 0.00007 -0.00273 -0.00095 -0.00368 -2.98445 D91 0.18620 0.00003 -0.00416 -0.00327 -0.00742 0.17878 D92 1.28704 -0.00003 -0.00418 -0.00198 -0.00616 1.28088 D93 -1.82917 -0.00007 -0.00561 -0.00429 -0.00991 -1.83908 Item Value Threshold Converged? Maximum Force 0.000246 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.014775 0.001800 NO RMS Displacement 0.002269 0.001200 NO Predicted change in Energy=-2.511757D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030120 -0.045608 0.019552 2 6 0 0.008445 0.056361 1.552509 3 6 0 1.452706 0.153743 2.064280 4 6 0 2.199410 1.325957 1.411493 5 6 0 2.170896 1.223412 -0.135930 6 6 0 0.723162 1.098629 -0.690534 7 1 0 0.808713 0.824003 -1.753121 8 6 0 -0.024868 2.445113 -0.649499 9 6 0 0.743001 3.533029 -1.413183 10 6 0 2.165467 3.719823 -0.851984 11 6 0 2.924258 2.400588 -0.754404 12 8 0 4.078425 2.292862 -1.127474 13 1 0 2.761902 4.412871 -1.452632 14 1 0 2.097332 4.142105 0.162445 15 1 0 0.807760 3.253690 -2.474129 16 1 0 0.202230 4.486371 -1.374762 17 1 0 -1.023161 2.315781 -1.087694 18 1 0 -0.183836 2.771092 0.387248 19 1 0 2.736150 0.324604 -0.414024 20 1 0 3.243674 1.350323 1.745868 21 1 0 1.743365 2.269799 1.740147 22 1 0 1.982737 -0.782770 1.837461 23 1 0 1.466594 0.264983 3.155955 24 1 0 -0.556726 0.937859 1.886401 25 1 0 -0.492665 -0.814463 1.993614 26 1 0 0.426437 -1.000549 -0.278476 27 1 0 -1.069038 -0.075806 -0.335099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536829 0.000000 3 C 2.533658 1.535344 0.000000 4 C 2.964708 2.536156 1.535507 0.000000 5 C 2.545399 2.981447 2.549688 1.551079 0.000000 6 C 1.543028 2.574565 3.002340 2.578664 1.555343 7 H 2.145282 3.486674 3.928935 3.492961 2.151831 8 C 2.579021 3.249013 3.846843 3.232276 2.564700 9 C 3.931551 4.628404 4.900613 3.869249 3.000766 10 C 4.445070 4.884187 4.661496 3.294704 2.597081 11 C 3.912957 4.395363 3.893425 2.524152 1.528335 12 O 4.864592 5.361808 4.653764 3.303325 2.401156 13 H 5.462669 5.965868 5.676516 4.248370 3.500806 14 H 4.699299 4.794688 4.465373 3.082407 2.934827 15 H 4.219698 5.203425 5.533785 4.555316 3.383392 16 H 4.747308 5.313328 5.671187 4.662635 4.007150 17 H 2.790749 3.624895 4.554038 4.196505 3.507296 18 H 2.844754 2.960501 3.513007 2.969403 2.865971 19 H 2.824411 3.373364 2.796143 2.150189 1.097590 20 H 3.955568 3.489761 2.177328 1.096762 2.169821 21 H 3.386267 2.818592 2.160379 1.098558 2.190291 22 H 2.810657 2.164063 1.099744 2.162203 2.820361 23 H 3.489074 2.177328 1.097416 2.169293 3.500161 24 H 2.174775 1.099064 2.164323 2.823552 3.407533 25 H 2.168411 1.097279 2.174141 3.488199 3.972713 26 H 1.099626 2.155060 2.806087 3.378174 2.830098 27 H 1.098198 2.177499 3.488396 3.962105 3.496399 6 7 8 9 10 6 C 0.000000 7 H 1.100831 0.000000 8 C 1.540861 2.130924 0.000000 9 C 2.539473 2.731062 1.535056 0.000000 10 C 2.996159 3.322439 2.542332 1.540534 0.000000 11 C 2.558125 2.821097 2.951327 2.544464 1.525013 12 O 3.588161 3.638681 4.133843 3.569972 2.402399 13 H 3.965029 4.096976 3.504737 2.202644 1.093997 14 H 3.446544 4.042244 2.835977 2.165130 1.100922 15 H 2.798688 2.534409 2.162485 1.099013 2.166103 16 H 3.495187 3.731476 2.178144 1.096709 2.171450 17 H 2.165372 2.454375 1.097876 2.169554 3.492026 18 H 2.186640 3.059001 1.098352 2.163592 2.820463 19 H 2.174327 2.399499 3.489303 3.907039 3.470591 20 H 3.514596 4.295227 4.197584 4.582268 3.677757 21 H 2.884557 3.894461 2.977884 3.541182 2.999981 22 H 3.393663 4.105159 4.542541 5.543443 5.247842 23 H 4.005388 4.984409 4.632375 5.663986 5.337407 24 H 2.881763 3.888896 2.997578 4.394480 4.759034 25 H 3.513233 4.291408 4.222525 5.659844 5.976859 26 H 2.159718 2.376910 3.494842 4.684133 5.063106 27 H 2.172006 2.519205 2.746666 4.179647 5.013581 11 12 13 14 15 11 C 0.000000 12 O 1.217739 0.000000 13 H 2.136156 2.516625 0.000000 14 H 2.134783 3.001386 1.767325 0.000000 15 H 2.857412 3.665231 2.491150 3.066561 0.000000 16 H 3.484935 4.460664 2.561911 2.464333 1.759198 17 H 3.962372 5.101793 4.342542 3.825675 2.480755 18 H 3.331800 4.548621 3.841610 2.670944 3.066536 19 H 2.112097 2.486916 4.218210 3.913275 4.067218 20 H 2.730648 3.137081 4.454403 3.408134 5.231143 21 H 2.763042 3.698147 3.977941 2.473857 4.427586 22 H 4.211649 4.758388 6.198910 5.203192 6.021909 23 H 4.687909 5.411258 6.334182 4.938725 6.408141 24 H 4.607676 5.692460 5.851337 4.503692 5.122413 25 H 5.437235 6.347561 7.056475 5.884628 6.180752 26 H 4.246569 4.990428 6.011502 5.425237 4.802587 27 H 4.717495 5.721435 6.006098 5.297568 4.379882 16 17 18 19 20 16 H 0.000000 17 H 2.509074 0.000000 18 H 2.489158 1.757052 0.000000 19 H 4.966294 4.307092 3.892770 0.000000 20 H 5.368753 5.212203 3.951235 2.444343 0.000000 21 H 4.122008 3.956320 2.407433 3.067550 1.759658 22 H 6.422805 5.214688 4.407617 2.619750 2.479604 23 H 6.320294 5.330404 4.082920 3.789469 2.514820 24 H 4.878845 3.310812 2.397342 4.063382 3.825300 25 H 6.318835 4.424287 3.941065 4.185624 4.325264 26 H 5.599857 3.708667 3.878259 2.666304 4.190631 27 H 4.848761 2.507627 3.067605 3.827011 4.996374 21 22 23 24 25 21 H 0.000000 22 H 3.063486 0.000000 23 H 2.469898 1.761425 0.000000 24 H 2.661930 3.067871 2.481602 0.000000 25 H 3.817951 2.480526 2.520900 1.756768 0.000000 26 H 4.062550 2.635657 3.805104 3.067692 2.458001 27 H 4.209290 3.812236 4.328166 2.495004 2.510124 26 27 26 H 0.000000 27 H 1.759204 0.000000 Stoichiometry C10H16O Framework group C1[X(C10H16O)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.859714 0.885717 0.901215 2 6 0 2.632942 0.279642 -0.280577 3 6 0 2.220392 -1.179467 -0.521582 4 6 0 0.704021 -1.304997 -0.728092 5 6 0 -0.081331 -0.702366 0.466020 6 6 0 0.327895 0.769858 0.756163 7 1 0 -0.114056 1.040751 1.727309 8 6 0 -0.266851 1.745002 -0.278064 9 6 0 -1.795649 1.623386 -0.344280 10 6 0 -2.233637 0.186081 -0.684230 11 6 0 -1.584810 -0.845962 0.232054 12 8 0 -2.223849 -1.752648 0.734487 13 1 0 -3.318639 0.057690 -0.628420 14 1 0 -1.930013 -0.045767 -1.716745 15 1 0 -2.224272 1.910977 0.625979 16 1 0 -2.206599 2.320074 -1.084899 17 1 0 0.014371 2.771391 -0.008302 18 1 0 0.156652 1.561857 -1.274799 19 1 0 0.145912 -1.314334 1.348380 20 1 0 0.418005 -2.357281 -0.845484 21 1 0 0.425811 -0.798847 -1.662565 22 1 0 2.518331 -1.789222 0.343790 23 1 0 2.749866 -1.589649 -1.390908 24 1 0 2.449176 0.865629 -1.192054 25 1 0 3.711339 0.342314 -0.087826 26 1 0 2.162706 0.364505 1.820842 27 1 0 2.136088 1.939726 1.038044 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7139161 0.9390045 0.7285966 Standard basis: 6-31G(d) (6D, 7F) There are 197 symmetry adapted cartesian basis functions of A symmetry. There are 197 symmetry adapted basis functions of A symmetry. 197 basis functions, 372 primitive gaussians, 197 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 657.7450576960 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 197 RedAO= T EigKep= 2.53D-03 NBF= 197 NBsUse= 197 1.00D-06 EigRej= -1.00D+00 NBFU= 197 Initial guess from the checkpoint file: "/scratch/webmo-13362/556642/Gau-3861.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000181 0.000160 -0.000265 Ang= 0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -465.939984040 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001864 -0.000033297 -0.000001272 2 6 -0.000014281 0.000001592 0.000004320 3 6 -0.000009987 -0.000053085 0.000002129 4 6 -0.000004753 0.000048490 -0.000018693 5 6 0.000105529 0.000003948 0.000129796 6 6 -0.000058494 -0.000004936 -0.000069232 7 1 0.000015572 0.000011771 0.000000937 8 6 0.000004450 0.000023350 0.000007359 9 6 -0.000096247 -0.000085865 -0.000059626 10 6 0.000231882 0.000025570 0.000134347 11 6 -0.000129368 0.000032927 -0.000075757 12 8 -0.000042349 0.000012463 -0.000018705 13 1 -0.000016152 -0.000006571 -0.000026537 14 1 -0.000028804 -0.000008846 -0.000036929 15 1 0.000014966 0.000012718 -0.000006967 16 1 0.000026640 -0.000003188 0.000013563 17 1 0.000013792 -0.000019863 0.000016982 18 1 -0.000000744 0.000006656 0.000012891 19 1 -0.000019238 0.000019408 0.000015593 20 1 0.000000294 0.000006081 0.000006944 21 1 0.000016319 -0.000021826 -0.000026968 22 1 -0.000002948 -0.000001161 -0.000000152 23 1 -0.000013004 -0.000014167 -0.000008232 24 1 0.000000767 0.000013139 -0.000007447 25 1 0.000005111 0.000012497 -0.000000379 26 1 -0.000003232 0.000016941 0.000000405 27 1 0.000002416 0.000005255 0.000011628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231882 RMS 0.000046123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099586 RMS 0.000018342 Search for a local minimum. Step number 8 out of a maximum of 162 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 5 4 6 7 8 DE= -2.88D-06 DEPred=-2.51D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.71D-02 DXNew= 1.3421D+00 8.1351D-02 Trust test= 1.15D+00 RLast= 2.71D-02 DXMaxT set to 7.98D-01 ITU= 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00237 0.00459 0.00475 0.00568 0.00674 Eigenvalues --- 0.01255 0.01988 0.02097 0.02438 0.03449 Eigenvalues --- 0.03598 0.03890 0.04001 0.04134 0.04307 Eigenvalues --- 0.04498 0.04646 0.04775 0.04797 0.04963 Eigenvalues --- 0.05249 0.05360 0.05567 0.05687 0.05881 Eigenvalues --- 0.06234 0.06658 0.07314 0.07968 0.08067 Eigenvalues --- 0.08091 0.08095 0.08120 0.08340 0.08437 Eigenvalues --- 0.08732 0.09015 0.10657 0.11647 0.12101 Eigenvalues --- 0.12375 0.13689 0.16158 0.17318 0.18883 Eigenvalues --- 0.20041 0.22431 0.24598 0.26126 0.27053 Eigenvalues --- 0.27375 0.27603 0.27753 0.28040 0.28648 Eigenvalues --- 0.28845 0.29235 0.29810 0.31576 0.31744 Eigenvalues --- 0.31879 0.31900 0.31906 0.31915 0.31930 Eigenvalues --- 0.31952 0.31961 0.31982 0.31989 0.32025 Eigenvalues --- 0.32404 0.32657 0.34705 0.34813 0.83847 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 RFO step: Lambda=-9.82510975D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.24497 -0.14698 -0.09799 Iteration 1 RMS(Cart)= 0.00105674 RMS(Int)= 0.00000169 Iteration 2 RMS(Cart)= 0.00000165 RMS(Int)= 0.00000099 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90419 -0.00002 0.00002 -0.00007 -0.00005 2.90414 R2 2.91590 0.00000 0.00005 -0.00004 0.00000 2.91590 R3 2.07799 -0.00002 -0.00001 -0.00003 -0.00005 2.07795 R4 2.07529 -0.00001 -0.00003 -0.00000 -0.00003 2.07527 R5 2.90138 -0.00000 0.00005 -0.00003 0.00002 2.90140 R6 2.07693 0.00001 -0.00004 0.00005 0.00001 2.07694 R7 2.07356 -0.00001 -0.00002 -0.00003 -0.00004 2.07351 R8 2.90169 0.00005 -0.00011 0.00029 0.00018 2.90187 R9 2.07821 0.00000 -0.00005 0.00003 -0.00002 2.07820 R10 2.07381 -0.00001 -0.00001 -0.00002 -0.00003 2.07378 R11 2.93111 -0.00003 0.00017 -0.00017 -0.00000 2.93111 R12 2.07258 0.00000 -0.00001 0.00003 0.00002 2.07260 R13 2.07597 -0.00003 0.00003 -0.00013 -0.00010 2.07587 R14 2.93917 0.00004 -0.00020 0.00022 0.00002 2.93919 R15 2.88814 0.00000 0.00012 -0.00009 0.00003 2.88817 R16 2.07415 -0.00003 0.00009 -0.00014 -0.00005 2.07410 R17 2.08027 -0.00000 -0.00003 0.00001 -0.00001 2.08025 R18 2.91181 -0.00002 0.00008 -0.00008 0.00001 2.91182 R19 2.90084 -0.00001 -0.00006 0.00007 0.00000 2.90084 R20 2.07468 -0.00002 -0.00004 -0.00003 -0.00006 2.07462 R21 2.07558 0.00001 -0.00003 0.00006 0.00003 2.07561 R22 2.91119 0.00007 0.00025 0.00022 0.00048 2.91166 R23 2.07683 0.00000 -0.00001 0.00003 0.00002 2.07685 R24 2.07248 -0.00001 -0.00000 -0.00004 -0.00004 2.07244 R25 2.88186 -0.00010 0.00039 -0.00074 -0.00035 2.88151 R26 2.06735 0.00000 -0.00001 0.00000 -0.00001 2.06735 R27 2.08044 -0.00003 -0.00013 -0.00006 -0.00019 2.08025 R28 2.30119 -0.00004 -0.00006 -0.00002 -0.00007 2.30112 A1 1.97967 0.00001 0.00016 -0.00030 -0.00014 1.97953 A2 1.89394 -0.00000 -0.00003 0.00016 0.00014 1.89407 A3 1.92590 -0.00000 0.00008 -0.00012 -0.00004 1.92586 A4 1.89290 -0.00000 -0.00004 0.00008 0.00003 1.89294 A5 1.91093 -0.00000 -0.00016 0.00011 -0.00005 1.91088 A6 1.85602 0.00000 -0.00002 0.00011 0.00008 1.85611 A7 1.93939 -0.00000 0.00005 -0.00011 -0.00006 1.93933 A8 1.92127 -0.00000 0.00003 -0.00007 -0.00004 1.92123 A9 1.91439 0.00000 -0.00003 0.00007 0.00004 1.91442 A10 1.90878 0.00001 -0.00012 0.00007 -0.00005 1.90874 A11 1.92403 -0.00001 0.00009 -0.00003 0.00006 1.92409 A12 1.85413 0.00000 -0.00003 0.00008 0.00006 1.85418 A13 1.94352 -0.00000 -0.00006 -0.00005 -0.00011 1.94341 A14 1.90774 0.00001 -0.00000 0.00003 0.00003 1.90777 A15 1.92828 -0.00002 0.00011 -0.00020 -0.00009 1.92819 A16 1.90503 0.00000 0.00010 0.00002 0.00012 1.90514 A17 1.91704 0.00001 -0.00014 0.00022 0.00008 1.91712 A18 1.86021 -0.00000 -0.00000 -0.00001 -0.00002 1.86019 A19 1.94412 -0.00001 0.00002 -0.00029 -0.00027 1.94386 A20 1.92876 0.00001 -0.00002 0.00009 0.00007 1.92882 A21 1.90374 0.00001 -0.00024 0.00025 0.00000 1.90375 A22 1.89983 0.00001 -0.00004 0.00020 0.00016 1.89999 A23 1.92584 -0.00001 0.00034 -0.00026 0.00008 1.92592 A24 1.85976 -0.00000 -0.00005 0.00002 -0.00003 1.85974 A25 1.95860 0.00000 -0.00014 0.00011 -0.00004 1.95856 A26 1.92169 0.00004 -0.00017 0.00099 0.00083 1.92251 A27 1.87281 -0.00000 0.00030 -0.00040 -0.00010 1.87271 A28 1.95662 -0.00004 0.00005 -0.00065 -0.00061 1.95601 A29 1.90003 -0.00001 0.00004 -0.00009 -0.00005 1.89998 A30 1.84871 0.00000 -0.00005 0.00003 -0.00003 1.84869 A31 1.92816 -0.00000 -0.00003 0.00004 0.00001 1.92817 A32 1.87250 -0.00000 -0.00013 0.00028 0.00016 1.87266 A33 1.98096 0.00001 -0.00006 0.00001 -0.00006 1.98090 A34 1.86698 0.00000 0.00008 -0.00001 0.00007 1.86705 A35 1.95225 -0.00000 0.00010 -0.00036 -0.00026 1.95199 A36 1.85609 -0.00000 0.00004 0.00008 0.00012 1.85620 A37 1.94252 -0.00003 -0.00000 -0.00001 -0.00002 1.94250 A38 1.90483 -0.00001 0.00014 -0.00018 -0.00004 1.90479 A39 1.93344 0.00001 -0.00001 -0.00003 -0.00004 1.93340 A40 1.91747 0.00001 -0.00012 0.00028 0.00016 1.91763 A41 1.90885 0.00002 -0.00004 -0.00000 -0.00004 1.90881 A42 1.85470 -0.00000 0.00003 -0.00005 -0.00001 1.85468 A43 1.94613 0.00003 -0.00009 0.00010 0.00001 1.94614 A44 1.90668 0.00000 -0.00005 0.00031 0.00026 1.90694 A45 1.93049 0.00000 0.00010 -0.00007 0.00003 1.93052 A46 1.90507 -0.00001 -0.00009 0.00001 -0.00008 1.90499 A47 1.91466 -0.00003 0.00019 -0.00043 -0.00024 1.91442 A48 1.85857 0.00001 -0.00006 0.00008 0.00002 1.85859 A49 1.95827 -0.00006 -0.00087 -0.00025 -0.00113 1.95714 A50 1.96082 -0.00001 -0.00028 -0.00010 -0.00038 1.96044 A51 1.90184 -0.00000 -0.00031 0.00016 -0.00015 1.90170 A52 1.88797 0.00003 0.00042 -0.00011 0.00031 1.88828 A53 1.87932 0.00003 0.00078 0.00014 0.00092 1.88024 A54 1.87198 0.00001 0.00037 0.00018 0.00055 1.87253 A55 2.03413 0.00006 -0.00059 0.00035 -0.00025 2.03388 A56 2.12120 -0.00001 0.00017 -0.00001 0.00016 2.12137 A57 2.12764 -0.00005 0.00045 -0.00034 0.00012 2.12776 D1 -0.95255 -0.00001 0.00036 -0.00057 -0.00021 -0.95276 D2 1.16471 -0.00000 0.00027 -0.00061 -0.00034 1.16437 D3 -3.08436 -0.00000 0.00023 -0.00050 -0.00027 -3.08464 D4 1.15220 -0.00001 0.00039 -0.00055 -0.00016 1.15204 D5 -3.01373 -0.00000 0.00029 -0.00059 -0.00029 -3.01402 D6 -0.97962 -0.00000 0.00026 -0.00049 -0.00023 -0.97984 D7 -3.10385 -0.00001 0.00039 -0.00040 -0.00001 -3.10386 D8 -0.98660 -0.00000 0.00029 -0.00043 -0.00014 -0.98674 D9 1.04751 -0.00000 0.00026 -0.00033 -0.00007 1.04744 D10 0.91608 -0.00001 -0.00011 0.00020 0.00009 0.91617 D11 2.94525 -0.00000 -0.00010 0.00037 0.00027 2.94552 D12 -1.29283 -0.00001 -0.00017 0.00065 0.00048 -1.29235 D13 -1.18925 -0.00001 -0.00015 0.00013 -0.00002 -1.18927 D14 0.83992 -0.00000 -0.00014 0.00030 0.00016 0.84008 D15 2.88503 -0.00001 -0.00021 0.00058 0.00037 2.88540 D16 3.07559 -0.00001 -0.00001 -0.00009 -0.00011 3.07548 D17 -1.17843 -0.00001 -0.00000 0.00007 0.00007 -1.17836 D18 0.86668 -0.00001 -0.00007 0.00035 0.00028 0.86696 D19 0.96821 0.00001 -0.00026 0.00071 0.00045 0.96866 D20 -1.13799 0.00000 -0.00034 0.00070 0.00036 -1.13763 D21 3.10355 0.00001 -0.00040 0.00081 0.00041 3.10396 D22 -1.15635 0.00001 -0.00025 0.00083 0.00058 -1.15577 D23 3.02064 0.00000 -0.00033 0.00082 0.00049 3.02113 D24 0.97899 0.00001 -0.00039 0.00093 0.00054 0.97953 D25 3.09442 0.00000 -0.00020 0.00070 0.00050 3.09492 D26 0.98822 -0.00000 -0.00028 0.00069 0.00041 0.98863 D27 -1.05343 0.00000 -0.00034 0.00081 0.00046 -1.05297 D28 -0.97472 -0.00001 -0.00017 -0.00025 -0.00042 -0.97514 D29 -3.08890 -0.00001 -0.00012 -0.00037 -0.00049 -3.08939 D30 1.15527 -0.00002 0.00010 -0.00060 -0.00049 1.15478 D31 1.13307 0.00000 -0.00015 -0.00023 -0.00038 1.13269 D32 -0.98112 -0.00000 -0.00010 -0.00035 -0.00045 -0.98156 D33 -3.02012 -0.00001 0.00012 -0.00058 -0.00045 -3.02058 D34 -3.11652 0.00001 -0.00017 -0.00011 -0.00028 -3.11681 D35 1.05247 0.00000 -0.00012 -0.00023 -0.00035 1.05212 D36 -0.98653 -0.00000 0.00010 -0.00046 -0.00036 -0.98689 D37 0.95168 -0.00000 0.00042 -0.00011 0.00030 0.95198 D38 -3.13902 -0.00002 0.00024 -0.00013 0.00011 -3.13891 D39 -1.13474 0.00000 0.00026 0.00019 0.00045 -1.13429 D40 3.08267 0.00000 0.00038 -0.00006 0.00032 3.08300 D41 -1.00803 -0.00001 0.00020 -0.00007 0.00013 -1.00790 D42 0.99626 0.00001 0.00022 0.00025 0.00047 0.99673 D43 -1.16548 -0.00000 0.00048 -0.00006 0.00043 -1.16506 D44 1.02700 -0.00002 0.00031 -0.00007 0.00024 1.02724 D45 3.03129 0.00000 0.00033 0.00025 0.00058 3.03186 D46 -0.90837 0.00000 -0.00016 -0.00006 -0.00023 -0.90860 D47 -2.94098 0.00001 -0.00005 -0.00041 -0.00046 -2.94144 D48 1.31644 0.00001 -0.00020 -0.00031 -0.00050 1.31594 D49 -3.08165 -0.00002 0.00013 -0.00096 -0.00083 -3.08248 D50 1.16893 -0.00002 0.00025 -0.00131 -0.00106 1.16787 D51 -0.85683 -0.00001 0.00010 -0.00121 -0.00110 -0.85794 D52 1.16206 -0.00000 0.00015 -0.00056 -0.00041 1.16165 D53 -0.87055 0.00000 0.00027 -0.00091 -0.00064 -0.87118 D54 -2.89631 0.00001 0.00012 -0.00080 -0.00068 -2.89699 D55 -1.40597 0.00003 0.00183 0.00096 0.00279 -1.40319 D56 1.71407 0.00002 0.00317 0.00127 0.00444 1.71851 D57 0.78763 0.00004 0.00155 0.00137 0.00292 0.79055 D58 -2.37551 0.00003 0.00289 0.00169 0.00458 -2.37093 D59 2.85770 0.00002 0.00158 0.00092 0.00251 2.86021 D60 -0.30544 0.00000 0.00293 0.00124 0.00417 -0.30128 D61 -3.10510 0.00002 -0.00082 0.00043 -0.00038 -3.10548 D62 -0.98592 0.00001 -0.00088 0.00065 -0.00023 -0.98615 D63 1.05029 0.00001 -0.00076 0.00047 -0.00029 1.05000 D64 0.98193 0.00002 -0.00080 0.00067 -0.00013 0.98179 D65 3.10111 0.00001 -0.00086 0.00089 0.00002 3.10113 D66 -1.14587 0.00001 -0.00074 0.00070 -0.00004 -1.14591 D67 -1.05044 0.00002 -0.00098 0.00083 -0.00015 -1.05059 D68 1.06874 0.00001 -0.00104 0.00105 0.00001 1.06875 D69 3.10494 0.00000 -0.00092 0.00086 -0.00006 3.10489 D70 -1.00357 -0.00002 -0.00038 0.00021 -0.00016 -1.00373 D71 1.10364 -0.00002 -0.00058 0.00050 -0.00008 1.10356 D72 -3.13923 -0.00001 -0.00062 0.00074 0.00012 -3.13911 D73 -3.11536 0.00000 -0.00047 0.00027 -0.00020 -3.11556 D74 -1.00815 0.00001 -0.00068 0.00056 -0.00012 -1.00827 D75 1.03217 0.00002 -0.00072 0.00080 0.00008 1.03225 D76 1.13844 -0.00001 -0.00042 0.00017 -0.00025 1.13818 D77 -3.03754 -0.00000 -0.00063 0.00045 -0.00017 -3.03771 D78 -0.99723 0.00001 -0.00067 0.00070 0.00003 -0.99720 D79 0.90137 0.00000 0.00189 -0.00053 0.00135 0.90272 D80 3.03309 -0.00001 0.00158 -0.00094 0.00065 3.03374 D81 -1.17814 -0.00000 0.00166 -0.00066 0.00100 -1.17714 D82 -1.20678 -0.00001 0.00207 -0.00099 0.00107 -1.20571 D83 0.92494 -0.00002 0.00176 -0.00140 0.00036 0.92530 D84 2.99690 -0.00001 0.00184 -0.00112 0.00072 2.99761 D85 3.04610 0.00000 0.00208 -0.00085 0.00123 3.04733 D86 -1.10536 -0.00000 0.00178 -0.00126 0.00052 -1.10484 D87 0.96660 0.00000 0.00185 -0.00098 0.00087 0.96747 D88 -0.81180 -0.00001 -0.00236 -0.00047 -0.00283 -0.81462 D89 2.35143 -0.00000 -0.00371 -0.00079 -0.00449 2.34694 D90 -2.98445 0.00001 -0.00171 -0.00009 -0.00180 -2.98625 D91 0.17878 0.00002 -0.00306 -0.00041 -0.00347 0.17531 D92 1.28088 -0.00003 -0.00276 -0.00032 -0.00308 1.27780 D93 -1.83908 -0.00002 -0.00410 -0.00065 -0.00475 -1.84383 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.010336 0.001800 NO RMS Displacement 0.001057 0.001200 YES Predicted change in Energy=-4.879695D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029824 -0.045887 0.019435 2 6 0 0.008369 0.056560 1.552345 3 6 0 1.452546 0.154101 2.064352 4 6 0 2.199083 1.326609 1.411678 5 6 0 2.171021 1.223504 -0.135715 6 6 0 0.723430 1.098377 -0.690641 7 1 0 0.809204 0.823844 -1.753225 8 6 0 -0.024658 2.444831 -0.649463 9 6 0 0.743403 3.532950 -1.412670 10 6 0 2.165866 3.719835 -0.850804 11 6 0 2.923966 2.400244 -0.755566 12 8 0 4.076583 2.291376 -1.132944 13 1 0 2.761927 4.413591 -1.450998 14 1 0 2.097114 4.140947 0.163961 15 1 0 0.808676 3.254071 -2.473715 16 1 0 0.202698 4.486296 -1.374077 17 1 0 -1.022848 2.315500 -1.087809 18 1 0 -0.183816 2.770553 0.387351 19 1 0 2.736321 0.324567 -0.413205 20 1 0 3.243206 1.351546 1.746491 21 1 0 1.742495 2.270260 1.739946 22 1 0 1.982745 -0.782326 1.837611 23 1 0 1.466149 0.265259 3.156022 24 1 0 -0.556788 0.938252 1.885772 25 1 0 -0.492885 -0.814061 1.993629 26 1 0 0.426924 -1.000791 -0.278330 27 1 0 -1.068657 -0.076206 -0.335407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536803 0.000000 3 C 2.533594 1.535354 0.000000 4 C 2.964812 2.536147 1.535603 0.000000 5 C 2.545416 2.981336 2.549534 1.551078 0.000000 6 C 1.543029 2.574427 3.002208 2.578640 1.555352 7 H 2.145396 3.486668 3.928911 3.493015 2.151886 8 C 2.578978 3.248520 3.846344 3.231678 2.564485 9 C 3.931524 4.627836 4.899916 3.868318 3.000374 10 C 4.445113 4.883594 4.660624 3.293548 2.596738 11 C 3.912679 4.395453 3.893863 2.524894 1.528351 12 O 4.863472 5.362419 4.655772 3.306188 2.401246 13 H 5.462874 5.965389 5.675863 4.247489 3.500828 14 H 4.698333 4.792982 4.463395 3.080210 2.933726 15 H 4.220025 5.203242 5.533393 4.554626 3.383110 16 H 4.747276 5.312651 5.670346 4.661503 4.006701 17 H 2.790741 3.624448 4.553607 4.195972 3.507098 18 H 2.844541 2.959713 3.512240 2.968573 2.865697 19 H 2.824176 3.372971 2.795608 2.150096 1.097566 20 H 3.955789 3.489821 2.177470 1.096775 2.169949 21 H 3.386120 2.818307 2.160426 1.098504 2.190306 22 H 2.810434 2.164086 1.099736 2.162367 2.820074 23 H 3.488972 2.177260 1.097399 2.169423 3.500088 24 H 2.174726 1.099071 2.164303 2.823192 3.407158 25 H 2.168400 1.097255 2.174176 3.488241 3.972678 26 H 1.099601 2.155122 2.806035 3.378382 2.830141 27 H 1.098183 2.177433 3.488316 3.962110 3.496375 6 7 8 9 10 6 C 0.000000 7 H 1.100823 0.000000 8 C 1.540867 2.131013 0.000000 9 C 2.539463 2.731220 1.535059 0.000000 10 C 2.996384 3.322900 2.542552 1.540786 0.000000 11 C 2.557622 2.820032 2.950870 2.543554 1.524830 12 O 3.586435 3.635130 4.132491 3.567890 2.402277 13 H 3.965382 4.097652 3.504787 2.202598 1.093992 14 H 3.445952 4.041967 2.835557 2.165170 1.100823 15 H 2.798864 2.534780 2.162687 1.099023 2.166274 16 H 3.495175 3.731644 2.178150 1.096687 2.171476 17 H 2.165321 2.454431 1.097842 2.169645 3.492309 18 H 2.186626 3.059058 1.098366 2.163575 2.820491 19 H 2.174277 2.399731 3.489175 3.906965 3.470556 20 H 3.514681 4.295446 4.196999 4.581248 3.676329 21 H 2.884364 3.894278 2.977008 3.539994 2.998749 22 H 3.393372 4.105008 4.541998 5.542734 5.246957 23 H 4.005313 4.984407 4.631928 5.663313 5.336512 24 H 2.881406 3.888615 2.996724 4.393480 4.758035 25 H 3.513139 4.291513 4.222031 5.659309 5.976284 26 H 2.159727 2.377129 3.494850 4.684195 5.063196 27 H 2.171960 2.519258 2.746669 4.179720 5.013751 11 12 13 14 15 11 C 0.000000 12 O 1.217699 0.000000 13 H 2.136223 2.516599 0.000000 14 H 2.135243 3.003527 1.767599 0.000000 15 H 2.855786 3.661102 2.491110 3.066588 0.000000 16 H 3.484175 4.459014 2.561417 2.464476 1.759202 17 H 3.961680 5.099688 4.342627 3.825356 2.481155 18 H 3.331921 4.548836 3.841419 2.670304 3.066681 19 H 2.112074 2.486497 4.218742 3.912348 4.067372 20 H 2.731661 3.141487 4.453278 3.405684 5.230361 21 H 2.764118 3.701609 3.976837 2.471629 4.426606 22 H 4.211795 4.759832 6.198357 5.201231 6.021501 23 H 4.688701 5.414310 6.333430 4.936751 6.407747 24 H 4.607574 5.693129 5.850289 4.501676 5.121781 25 H 5.437343 6.348168 7.056033 5.882847 6.180690 26 H 4.246176 4.988861 6.011898 5.424263 4.803051 27 H 4.717030 5.719703 6.006346 5.296777 4.380352 16 17 18 19 20 16 H 0.000000 17 H 2.509237 0.000000 18 H 2.489136 1.757027 0.000000 19 H 4.966137 4.307000 3.892420 0.000000 20 H 5.367429 5.211687 3.950357 2.444567 0.000000 21 H 4.120550 3.955422 2.406342 3.067486 1.759606 22 H 6.421985 5.214230 4.406834 2.619019 2.480016 23 H 6.319436 5.329981 4.082208 3.788963 2.514902 24 H 4.877710 3.310016 2.396185 4.062816 3.824940 25 H 6.318154 4.423830 3.940192 4.185343 4.325426 26 H 5.599916 3.708757 3.878037 2.666097 4.191042 27 H 4.848876 2.507681 3.067467 3.826817 4.996493 21 22 23 24 25 21 H 0.000000 22 H 3.063583 0.000000 23 H 2.470156 1.761395 0.000000 24 H 2.661243 3.067888 2.481679 0.000000 25 H 3.817632 2.480744 2.520695 1.756792 0.000000 26 H 4.062504 2.635434 3.804950 3.067721 2.458194 27 H 4.208987 3.812042 4.328038 2.494949 2.510050 26 27 26 H 0.000000 27 H 1.759227 0.000000 Stoichiometry C10H16O Framework group C1[X(C10H16O)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.859376 0.884960 0.902317 2 6 0 2.632935 0.279972 -0.279783 3 6 0 2.220676 -1.179042 -0.521922 4 6 0 0.704331 -1.304441 -0.729402 5 6 0 -0.081346 -0.702987 0.465090 6 6 0 0.327624 0.769054 0.756565 7 1 0 -0.114903 1.039278 1.727626 8 6 0 -0.266669 1.744612 -0.277539 9 6 0 -1.795387 1.622578 -0.344884 10 6 0 -2.232793 0.185156 -0.686226 11 6 0 -1.585003 -0.845814 0.231693 12 8 0 -2.225104 -1.750017 0.737144 13 1 0 -3.317883 0.056966 -0.631768 14 1 0 -1.927452 -0.046050 -1.718273 15 1 0 -2.225031 1.909372 0.625170 16 1 0 -2.206040 2.319448 -1.085464 17 1 0 0.014217 2.770869 -0.007065 18 1 0 0.157552 1.562050 -1.274092 19 1 0 0.146010 -1.315651 1.346908 20 1 0 0.418366 -2.356603 -0.848120 21 1 0 0.426602 -0.797297 -1.663416 22 1 0 2.518235 -1.789330 0.343195 23 1 0 2.750718 -1.588537 -1.391206 24 1 0 2.449078 0.866581 -1.190850 25 1 0 3.711270 0.342761 -0.086857 26 1 0 2.162084 0.363087 1.821631 27 1 0 2.135536 1.938901 1.039977 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7145973 0.9386919 0.7288535 Standard basis: 6-31G(d) (6D, 7F) There are 197 symmetry adapted cartesian basis functions of A symmetry. There are 197 symmetry adapted basis functions of A symmetry. 197 basis functions, 372 primitive gaussians, 197 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 657.7677934398 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 197 RedAO= T EigKep= 2.53D-03 NBF= 197 NBsUse= 197 1.00D-06 EigRej= -1.00D+00 NBFU= 197 Initial guess from the checkpoint file: "/scratch/webmo-13362/556642/Gau-3861.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000030 0.000096 0.000031 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -465.939984589 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005126 0.000000174 -0.000012722 2 6 0.000008648 0.000003564 -0.000001043 3 6 -0.000011133 -0.000011535 0.000007758 4 6 -0.000016272 0.000002651 -0.000042173 5 6 0.000144566 -0.000015616 0.000145379 6 6 -0.000074845 0.000009363 -0.000034326 7 1 0.000015563 0.000008332 0.000003180 8 6 0.000025503 0.000018564 -0.000000332 9 6 -0.000054481 -0.000023050 -0.000023241 10 6 0.000082278 0.000006985 0.000024071 11 6 -0.000143978 -0.000000301 -0.000051012 12 8 0.000041482 0.000000019 -0.000012496 13 1 0.000000120 -0.000011017 -0.000002975 14 1 -0.000008804 0.000003699 -0.000003983 15 1 0.000010305 0.000003326 0.000008274 16 1 0.000005589 0.000004380 0.000008934 17 1 -0.000004408 -0.000009088 -0.000001228 18 1 -0.000000367 0.000005470 -0.000004081 19 1 -0.000009498 0.000013268 -0.000005184 20 1 -0.000002261 -0.000005773 0.000004906 21 1 0.000005517 -0.000003162 -0.000013063 22 1 0.000004092 0.000001828 -0.000005788 23 1 -0.000004432 -0.000005827 0.000002064 24 1 -0.000001571 0.000000913 -0.000003062 25 1 0.000001405 0.000000963 0.000006876 26 1 -0.000001239 0.000004371 0.000002274 27 1 -0.000006654 -0.000002497 0.000002991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145379 RMS 0.000033570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067580 RMS 0.000011378 Search for a local minimum. Step number 9 out of a maximum of 162 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 5 4 6 7 8 9 DE= -5.50D-07 DEPred=-4.88D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.34D-02 DXMaxT set to 7.98D-01 ITU= 0 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00216 0.00458 0.00477 0.00566 0.00644 Eigenvalues --- 0.01183 0.01992 0.02101 0.02470 0.03442 Eigenvalues --- 0.03637 0.03885 0.04048 0.04142 0.04212 Eigenvalues --- 0.04583 0.04627 0.04779 0.04807 0.04977 Eigenvalues --- 0.05266 0.05367 0.05526 0.05663 0.05846 Eigenvalues --- 0.06267 0.06602 0.07330 0.07893 0.08086 Eigenvalues --- 0.08093 0.08105 0.08177 0.08334 0.08436 Eigenvalues --- 0.08887 0.08958 0.10618 0.11628 0.12099 Eigenvalues --- 0.12382 0.13691 0.16327 0.17311 0.18719 Eigenvalues --- 0.20022 0.21615 0.25083 0.26048 0.27048 Eigenvalues --- 0.27233 0.27395 0.27871 0.28130 0.28605 Eigenvalues --- 0.28844 0.29203 0.29908 0.31536 0.31744 Eigenvalues --- 0.31889 0.31903 0.31909 0.31919 0.31942 Eigenvalues --- 0.31959 0.31976 0.31987 0.32022 0.32162 Eigenvalues --- 0.32471 0.32594 0.34737 0.34863 0.84985 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 RFO step: Lambda=-3.01609561D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.61068 -0.64051 0.00681 0.02301 Iteration 1 RMS(Cart)= 0.00057923 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90414 -0.00000 -0.00003 0.00006 0.00002 2.90416 R2 2.91590 0.00000 -0.00000 -0.00001 -0.00001 2.91589 R3 2.07795 -0.00000 -0.00003 0.00000 -0.00003 2.07792 R4 2.07527 0.00000 -0.00001 0.00002 0.00001 2.07528 R5 2.90140 -0.00000 0.00000 0.00001 0.00001 2.90141 R6 2.07694 -0.00000 0.00001 -0.00002 -0.00001 2.07693 R7 2.07351 0.00000 -0.00003 0.00002 -0.00001 2.07351 R8 2.90187 0.00001 0.00014 -0.00005 0.00008 2.90195 R9 2.07820 0.00000 -0.00000 -0.00000 -0.00000 2.07820 R10 2.07378 0.00000 -0.00002 0.00001 -0.00000 2.07378 R11 2.93111 -0.00004 -0.00002 -0.00018 -0.00020 2.93091 R12 2.07260 -0.00000 0.00002 -0.00002 0.00000 2.07261 R13 2.07587 -0.00001 -0.00007 0.00002 -0.00005 2.07582 R14 2.93919 0.00007 0.00006 0.00022 0.00028 2.93947 R15 2.88817 -0.00001 -0.00000 -0.00005 -0.00005 2.88812 R16 2.07410 -0.00001 -0.00005 0.00001 -0.00004 2.07406 R17 2.08025 -0.00000 -0.00000 -0.00002 -0.00002 2.08023 R18 2.91182 0.00000 -0.00000 0.00006 0.00006 2.91188 R19 2.90084 -0.00001 0.00002 -0.00009 -0.00007 2.90077 R20 2.07462 0.00001 -0.00003 0.00004 0.00001 2.07463 R21 2.07561 -0.00000 0.00002 -0.00003 -0.00002 2.07559 R22 2.91166 0.00002 0.00025 0.00004 0.00029 2.91196 R23 2.07685 -0.00001 0.00002 -0.00005 -0.00004 2.07682 R24 2.07244 0.00000 -0.00003 0.00003 0.00001 2.07244 R25 2.88151 -0.00003 -0.00028 0.00013 -0.00015 2.88136 R26 2.06735 -0.00001 -0.00000 -0.00002 -0.00003 2.06732 R27 2.08025 -0.00000 -0.00010 0.00003 -0.00007 2.08018 R28 2.30112 0.00004 -0.00004 0.00009 0.00005 2.30117 A1 1.97953 0.00000 -0.00011 0.00001 -0.00010 1.97943 A2 1.89407 -0.00001 0.00009 -0.00008 0.00001 1.89408 A3 1.92586 0.00000 -0.00004 0.00006 0.00001 1.92587 A4 1.89294 0.00000 0.00003 -0.00005 -0.00002 1.89292 A5 1.91088 0.00000 -0.00000 0.00008 0.00008 1.91096 A6 1.85611 0.00000 0.00005 -0.00003 0.00003 1.85613 A7 1.93933 0.00000 -0.00005 0.00012 0.00007 1.93940 A8 1.92123 -0.00001 -0.00003 -0.00003 -0.00006 1.92116 A9 1.91442 0.00000 0.00003 0.00003 0.00006 1.91449 A10 1.90874 0.00000 -0.00000 -0.00002 -0.00003 1.90871 A11 1.92409 -0.00001 0.00002 -0.00006 -0.00004 1.92405 A12 1.85418 0.00000 0.00004 -0.00005 -0.00001 1.85417 A13 1.94341 0.00000 -0.00006 0.00005 -0.00000 1.94341 A14 1.90777 0.00001 0.00002 -0.00001 0.00001 1.90778 A15 1.92819 -0.00001 -0.00008 0.00006 -0.00002 1.92817 A16 1.90514 -0.00001 0.00005 -0.00014 -0.00009 1.90505 A17 1.91712 0.00001 0.00008 0.00002 0.00010 1.91722 A18 1.86019 0.00000 -0.00001 0.00002 0.00001 1.86020 A19 1.94386 0.00000 -0.00017 -0.00006 -0.00023 1.94362 A20 1.92882 -0.00000 0.00004 -0.00010 -0.00005 1.92877 A21 1.90375 0.00000 0.00004 0.00006 0.00010 1.90384 A22 1.89999 0.00000 0.00012 -0.00002 0.00010 1.90009 A23 1.92592 -0.00001 -0.00001 0.00008 0.00008 1.92599 A24 1.85974 0.00000 -0.00002 0.00004 0.00003 1.85976 A25 1.95856 -0.00000 0.00002 -0.00009 -0.00006 1.95850 A26 1.92251 0.00004 0.00057 0.00028 0.00085 1.92337 A27 1.87271 -0.00000 -0.00014 0.00022 0.00008 1.87279 A28 1.95601 -0.00004 -0.00038 -0.00034 -0.00072 1.95529 A29 1.89998 0.00000 -0.00005 0.00000 -0.00005 1.89993 A30 1.84869 0.00000 -0.00003 -0.00005 -0.00008 1.84861 A31 1.92817 -0.00001 0.00002 -0.00002 0.00001 1.92818 A32 1.87266 -0.00000 0.00011 0.00001 0.00011 1.87277 A33 1.98090 0.00001 -0.00001 0.00006 0.00005 1.98095 A34 1.86705 0.00000 0.00003 -0.00019 -0.00017 1.86688 A35 1.95199 0.00000 -0.00017 0.00016 -0.00001 1.95197 A36 1.85620 -0.00001 0.00004 -0.00004 0.00001 1.85621 A37 1.94250 -0.00001 -0.00001 0.00011 0.00010 1.94260 A38 1.90479 -0.00000 -0.00004 -0.00001 -0.00005 1.90473 A39 1.93340 0.00001 -0.00003 0.00005 0.00002 1.93342 A40 1.91763 -0.00000 0.00012 -0.00008 0.00004 1.91767 A41 1.90881 0.00001 -0.00002 -0.00006 -0.00008 1.90873 A42 1.85468 -0.00000 -0.00002 -0.00001 -0.00003 1.85465 A43 1.94614 0.00001 0.00003 -0.00006 -0.00003 1.94612 A44 1.90694 -0.00000 0.00017 -0.00004 0.00013 1.90707 A45 1.93052 0.00000 -0.00000 0.00003 0.00003 1.93055 A46 1.90499 -0.00001 -0.00003 -0.00011 -0.00013 1.90486 A47 1.91442 -0.00001 -0.00019 0.00011 -0.00008 1.91434 A48 1.85859 0.00001 0.00002 0.00006 0.00009 1.85868 A49 1.95714 -0.00001 -0.00055 0.00010 -0.00045 1.95669 A50 1.96044 -0.00000 -0.00019 0.00002 -0.00017 1.96027 A51 1.90170 0.00000 -0.00002 -0.00006 -0.00009 1.90161 A52 1.88828 0.00001 0.00011 -0.00006 0.00005 1.88833 A53 1.88024 0.00001 0.00044 0.00002 0.00046 1.88070 A54 1.87253 0.00000 0.00028 -0.00002 0.00026 1.87279 A55 2.03388 0.00004 -0.00005 0.00012 0.00008 2.03395 A56 2.12137 -0.00001 0.00008 -0.00009 -0.00001 2.12136 A57 2.12776 -0.00002 -0.00002 -0.00004 -0.00005 2.12771 D1 -0.95276 -0.00000 -0.00021 0.00038 0.00017 -0.95259 D2 1.16437 0.00000 -0.00026 0.00041 0.00014 1.16451 D3 -3.08464 0.00000 -0.00022 0.00035 0.00013 -3.08451 D4 1.15204 -0.00001 -0.00018 0.00027 0.00008 1.15212 D5 -3.01402 -0.00000 -0.00024 0.00029 0.00005 -3.01397 D6 -0.97984 -0.00000 -0.00019 0.00023 0.00004 -0.97980 D7 -3.10386 -0.00001 -0.00009 0.00022 0.00013 -3.10374 D8 -0.98674 -0.00000 -0.00015 0.00024 0.00010 -0.98664 D9 1.04744 -0.00000 -0.00010 0.00019 0.00009 1.04753 D10 0.91617 -0.00001 0.00005 -0.00015 -0.00011 0.91606 D11 2.94552 -0.00001 0.00015 -0.00039 -0.00023 2.94528 D12 -1.29235 -0.00001 0.00027 -0.00039 -0.00013 -1.29247 D13 -1.18927 0.00000 -0.00001 -0.00002 -0.00003 -1.18930 D14 0.84008 -0.00000 0.00009 -0.00026 -0.00016 0.83992 D15 2.88540 -0.00000 0.00021 -0.00026 -0.00006 2.88534 D16 3.07548 0.00000 -0.00009 -0.00001 -0.00010 3.07538 D17 -1.17836 -0.00000 0.00001 -0.00024 -0.00023 -1.17858 D18 0.86696 -0.00001 0.00013 -0.00025 -0.00012 0.86684 D19 0.96866 -0.00000 0.00035 -0.00024 0.00011 0.96877 D20 -1.13763 0.00000 0.00031 -0.00008 0.00023 -1.13740 D21 3.10396 0.00000 0.00036 -0.00013 0.00023 3.10419 D22 -1.15577 -0.00000 0.00042 -0.00026 0.00017 -1.15561 D23 3.02113 0.00000 0.00038 -0.00010 0.00028 3.02141 D24 0.97953 0.00000 0.00043 -0.00015 0.00028 0.97981 D25 3.09492 -0.00000 0.00037 -0.00015 0.00021 3.09513 D26 0.98863 0.00000 0.00033 -0.00000 0.00033 0.98896 D27 -1.05297 0.00000 0.00037 -0.00005 0.00033 -1.05264 D28 -0.97514 -0.00001 -0.00022 -0.00012 -0.00034 -0.97548 D29 -3.08939 -0.00001 -0.00029 0.00001 -0.00028 -3.08967 D30 1.15478 -0.00001 -0.00032 -0.00002 -0.00034 1.15444 D31 1.13269 -0.00000 -0.00020 -0.00020 -0.00040 1.13229 D32 -0.98156 -0.00000 -0.00027 -0.00007 -0.00033 -0.98190 D33 -3.02058 -0.00000 -0.00029 -0.00010 -0.00039 -3.02097 D34 -3.11681 -0.00000 -0.00014 -0.00025 -0.00039 -3.11720 D35 1.05212 -0.00000 -0.00020 -0.00012 -0.00032 1.05180 D36 -0.98689 -0.00000 -0.00023 -0.00015 -0.00038 -0.98727 D37 0.95198 0.00001 0.00007 0.00034 0.00041 0.95239 D38 -3.13891 -0.00002 0.00003 0.00005 0.00007 -3.13884 D39 -1.13429 0.00000 0.00021 0.00025 0.00046 -1.13382 D40 3.08300 0.00001 0.00009 0.00017 0.00026 3.08326 D41 -1.00790 -0.00002 0.00005 -0.00013 -0.00008 -1.00797 D42 0.99673 0.00000 0.00023 0.00008 0.00031 0.99704 D43 -1.16506 0.00000 0.00014 0.00026 0.00040 -1.16466 D44 1.02724 -0.00002 0.00009 -0.00004 0.00006 1.02730 D45 3.03186 0.00000 0.00028 0.00017 0.00045 3.03231 D46 -0.90860 -0.00000 -0.00006 -0.00026 -0.00031 -0.90892 D47 -2.94144 0.00000 -0.00021 -0.00015 -0.00036 -2.94180 D48 1.31594 0.00001 -0.00019 -0.00007 -0.00026 1.31568 D49 -3.08248 -0.00002 -0.00054 -0.00030 -0.00084 -3.08332 D50 1.16787 -0.00001 -0.00070 -0.00019 -0.00088 1.16698 D51 -0.85794 -0.00001 -0.00068 -0.00011 -0.00078 -0.85872 D52 1.16165 -0.00000 -0.00025 -0.00004 -0.00029 1.16136 D53 -0.87118 0.00000 -0.00041 0.00007 -0.00033 -0.87152 D54 -2.89699 0.00001 -0.00039 0.00015 -0.00024 -2.89723 D55 -1.40319 0.00002 0.00133 0.00031 0.00165 -1.40154 D56 1.71851 0.00001 0.00214 0.00016 0.00229 1.72081 D57 0.79055 0.00002 0.00152 0.00016 0.00168 0.79223 D58 -2.37093 0.00000 0.00232 0.00000 0.00232 -2.36861 D59 2.86021 0.00000 0.00123 -0.00006 0.00118 2.86138 D60 -0.30128 -0.00001 0.00203 -0.00021 0.00182 -0.29946 D61 -3.10548 0.00001 -0.00009 0.00020 0.00011 -3.10537 D62 -0.98615 0.00000 0.00003 0.00015 0.00018 -0.98596 D63 1.05000 0.00000 -0.00003 0.00016 0.00013 1.05012 D64 0.98179 0.00001 0.00003 0.00004 0.00007 0.98187 D65 3.10113 0.00001 0.00015 -0.00000 0.00015 3.10128 D66 -1.14591 0.00001 0.00009 0.00001 0.00009 -1.14582 D67 -1.05059 0.00001 0.00006 0.00021 0.00028 -1.05031 D68 1.06875 0.00001 0.00018 0.00017 0.00035 1.06910 D69 3.10489 0.00001 0.00012 0.00018 0.00030 3.10519 D70 -1.00373 -0.00000 -0.00002 0.00031 0.00029 -1.00344 D71 1.10356 -0.00001 0.00008 0.00011 0.00019 1.10375 D72 -3.13911 -0.00000 0.00021 0.00019 0.00039 -3.13872 D73 -3.11556 0.00001 -0.00005 0.00031 0.00027 -3.11530 D74 -1.00827 0.00000 0.00005 0.00012 0.00017 -1.00810 D75 1.03225 0.00001 0.00018 0.00019 0.00037 1.03262 D76 1.13818 0.00001 -0.00008 0.00040 0.00032 1.13850 D77 -3.03771 -0.00000 0.00002 0.00021 0.00022 -3.03749 D78 -0.99720 0.00000 0.00015 0.00028 0.00043 -0.99677 D79 0.90272 -0.00001 0.00051 -0.00025 0.00025 0.90298 D80 3.03374 -0.00001 0.00011 -0.00024 -0.00014 3.03360 D81 -1.17714 -0.00001 0.00032 -0.00030 0.00002 -1.17711 D82 -1.20571 -0.00000 0.00029 -0.00010 0.00020 -1.20551 D83 0.92530 -0.00001 -0.00011 -0.00009 -0.00020 0.92511 D84 2.99761 -0.00000 0.00010 -0.00014 -0.00004 2.99758 D85 3.04733 -0.00000 0.00039 -0.00017 0.00022 3.04755 D86 -1.10484 -0.00000 -0.00001 -0.00016 -0.00017 -1.10501 D87 0.96747 -0.00000 0.00020 -0.00022 -0.00002 0.96746 D88 -0.81462 -0.00001 -0.00133 -0.00014 -0.00147 -0.81609 D89 2.34694 -0.00000 -0.00214 0.00002 -0.00212 2.34482 D90 -2.98625 -0.00001 -0.00080 -0.00018 -0.00098 -2.98724 D91 0.17531 0.00001 -0.00161 -0.00002 -0.00163 0.17368 D92 1.27780 -0.00002 -0.00141 -0.00014 -0.00155 1.27625 D93 -1.84383 -0.00000 -0.00221 0.00001 -0.00220 -1.84602 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.005593 0.001800 NO RMS Displacement 0.000579 0.001200 YES Predicted change in Energy=-1.503922D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029714 -0.045968 0.019313 2 6 0 0.008352 0.056399 1.552243 3 6 0 1.452445 0.154179 2.064466 4 6 0 2.198822 1.327001 1.412069 5 6 0 2.171222 1.223587 -0.135207 6 6 0 0.723619 1.098400 -0.690501 7 1 0 0.809817 0.824013 -1.753076 8 6 0 -0.024537 2.444856 -0.649428 9 6 0 0.743473 3.533077 -1.412467 10 6 0 2.166122 3.719803 -0.850596 11 6 0 2.923715 2.399948 -0.756262 12 8 0 4.075553 2.290395 -1.135903 13 1 0 2.762069 4.413565 -1.450871 14 1 0 2.097355 4.140677 0.164228 15 1 0 0.808813 3.254483 -2.473563 16 1 0 0.202872 4.486475 -1.373574 17 1 0 -1.022679 2.315415 -1.087862 18 1 0 -0.183849 2.770593 0.387347 19 1 0 2.736498 0.324575 -0.412417 20 1 0 3.242813 1.352240 1.747276 21 1 0 1.741836 2.270511 1.740097 22 1 0 1.982923 -0.782043 1.837539 23 1 0 1.465858 0.265039 3.156168 24 1 0 -0.556977 0.937997 1.885613 25 1 0 -0.492797 -0.814293 1.993501 26 1 0 0.427145 -1.000795 -0.278475 27 1 0 -1.068518 -0.076324 -0.335630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536816 0.000000 3 C 2.533674 1.535362 0.000000 4 C 2.964993 2.536185 1.535648 0.000000 5 C 2.545538 2.981245 2.549282 1.550973 0.000000 6 C 1.543024 2.574350 3.002096 2.578620 1.555499 7 H 2.145470 3.486648 3.928776 3.492918 2.151880 8 C 2.579039 3.248564 3.846283 3.231516 2.564620 9 C 3.931587 4.627873 4.899864 3.868180 3.000601 10 C 4.445162 4.883661 4.660536 3.293360 2.596709 11 C 3.912385 4.395539 3.894178 2.525538 1.528326 12 O 4.862749 5.362741 4.656875 3.307931 2.401239 13 H 5.462867 5.965446 5.675833 4.247417 3.500861 14 H 4.698235 4.792895 4.463069 3.079639 2.933347 15 H 4.220252 5.203422 5.533521 4.554717 3.383579 16 H 4.747343 5.312609 5.670127 4.661104 4.006792 17 H 2.790689 3.624408 4.553498 4.195793 3.507227 18 H 2.844683 2.959861 3.512236 2.968355 2.865771 19 H 2.824114 3.372624 2.795135 2.150047 1.097546 20 H 3.956042 3.489839 2.177471 1.096776 2.169931 21 H 3.386083 2.818253 2.160515 1.098476 2.190247 22 H 2.810420 2.164095 1.099734 2.162338 2.819528 23 H 3.489029 2.177252 1.097398 2.169535 3.499929 24 H 2.174688 1.099066 2.164286 2.823118 3.407101 25 H 2.168453 1.097253 2.174152 3.488269 3.972575 26 H 1.099587 2.155127 2.806167 3.378670 2.830231 27 H 1.098189 2.177459 3.488387 3.962232 3.496549 6 7 8 9 10 6 C 0.000000 7 H 1.100812 0.000000 8 C 1.540898 2.131037 0.000000 9 C 2.539544 2.731199 1.535023 0.000000 10 C 2.996364 3.322595 2.542626 1.540941 0.000000 11 C 2.557102 2.818825 2.950529 2.543234 1.524750 12 O 3.585344 3.632659 4.131738 3.567002 2.402193 13 H 3.965319 4.097255 3.504754 2.202603 1.093978 14 H 3.445745 4.041543 2.835537 2.165212 1.100786 15 H 2.799154 2.535012 2.162738 1.099003 2.166296 16 H 3.495256 3.731760 2.178144 1.096689 2.171553 17 H 2.165312 2.454553 1.097846 2.169645 3.492428 18 H 2.186660 3.059078 1.098357 2.163479 2.820615 19 H 2.174354 2.399772 3.489280 3.907267 3.470577 20 H 3.514758 4.295458 4.196853 4.581127 3.676078 21 H 2.884166 3.894005 2.976625 3.539698 2.998692 22 H 3.393066 4.104645 4.541781 5.542476 5.246547 23 H 4.005280 4.984328 4.632002 5.663422 5.336658 24 H 2.881322 3.888596 2.996756 4.393512 4.758209 25 H 3.513109 4.291584 4.222131 5.659383 5.976351 26 H 2.159696 2.377144 3.494872 4.684229 5.063143 27 H 2.172019 2.519504 2.746764 4.179793 5.013848 11 12 13 14 15 11 C 0.000000 12 O 1.217728 0.000000 13 H 2.136179 2.516405 0.000000 14 H 2.135488 3.004522 1.767727 0.000000 15 H 2.855199 3.659288 2.490899 3.066533 0.000000 16 H 3.483913 4.458353 2.561401 2.464442 1.759245 17 H 3.961202 5.098519 4.342617 3.825430 2.481204 18 H 3.331992 4.548998 3.841462 2.670356 3.066649 19 H 2.111978 2.486151 4.218871 3.911989 4.068003 20 H 2.732621 3.144251 4.453198 3.404922 5.230522 21 H 2.765031 3.703783 3.976912 2.471290 4.426473 22 H 4.211646 4.760288 6.197988 5.200600 6.021435 23 H 4.689381 5.416129 6.333659 4.936706 6.407992 24 H 4.607821 5.693757 5.850449 4.501755 5.121904 25 H 5.437380 6.348392 7.056086 5.882759 6.180921 26 H 4.245727 4.987785 6.011795 5.424050 4.803278 27 H 4.716649 5.718677 6.006352 5.296764 4.380571 16 17 18 19 20 16 H 0.000000 17 H 2.509404 0.000000 18 H 2.488905 1.757005 0.000000 19 H 4.966335 4.307096 3.892435 0.000000 20 H 5.366970 5.211538 3.950081 2.444734 0.000000 21 H 4.119933 3.954985 2.405883 3.067464 1.759603 22 H 6.421613 5.214006 4.406720 2.618164 2.480048 23 H 6.319353 5.329976 4.082365 3.788518 2.514866 24 H 4.877639 3.309941 2.396337 4.062537 3.824805 25 H 6.318171 4.423872 3.940379 4.184951 4.325422 26 H 5.599971 3.708685 3.878144 2.666019 4.191470 27 H 4.849010 2.507663 3.067617 3.826847 4.996685 21 22 23 24 25 21 H 0.000000 22 H 3.063610 0.000000 23 H 2.470494 1.761397 0.000000 24 H 2.661073 3.067888 2.481742 0.000000 25 H 3.817567 2.480837 2.520532 1.756781 0.000000 26 H 4.062572 2.635490 3.805001 3.067684 2.458241 27 H 4.208844 3.812085 4.328076 2.494883 2.510160 26 27 26 H 0.000000 27 H 1.759238 0.000000 Stoichiometry C10H16O Framework group C1[X(C10H16O)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.858979 0.884833 0.902988 2 6 0 2.633052 0.280414 -0.279083 3 6 0 2.221100 -1.178553 -0.522077 4 6 0 0.704831 -1.304049 -0.730390 5 6 0 -0.081157 -0.703616 0.464274 6 6 0 0.327323 0.768551 0.756586 7 1 0 -0.115766 1.038067 1.727575 8 6 0 -0.266927 1.744409 -0.277306 9 6 0 -1.795562 1.622130 -0.345250 10 6 0 -2.232598 0.184523 -0.686990 11 6 0 -1.584947 -0.845863 0.231549 12 8 0 -2.225460 -1.748922 0.738587 13 1 0 -3.317678 0.056260 -0.632788 14 1 0 -1.926764 -0.046393 -1.718917 15 1 0 -2.225745 1.908591 0.624642 16 1 0 -2.206075 2.318946 -1.085962 17 1 0 0.013720 2.770601 -0.006319 18 1 0 0.157599 1.562370 -1.273814 19 1 0 0.146318 -1.316604 1.345811 20 1 0 0.419149 -2.356189 -0.849992 21 1 0 0.427373 -0.796267 -1.664105 22 1 0 2.518189 -1.789168 0.342968 23 1 0 2.751730 -1.587614 -1.391205 24 1 0 2.449416 0.867409 -1.189940 25 1 0 3.711319 0.343238 -0.085800 26 1 0 2.161447 0.362672 1.822202 27 1 0 2.134878 1.938786 1.041127 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7148876 0.9384877 0.7289402 Standard basis: 6-31G(d) (6D, 7F) There are 197 symmetry adapted cartesian basis functions of A symmetry. There are 197 symmetry adapted basis functions of A symmetry. 197 basis functions, 372 primitive gaussians, 197 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 657.7684411799 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 197 RedAO= T EigKep= 2.53D-03 NBF= 197 NBsUse= 197 1.00D-06 EigRej= -1.00D+00 NBFU= 197 Initial guess from the checkpoint file: "/scratch/webmo-13362/556642/Gau-3861.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000036 0.000055 -0.000049 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -465.939984761 A.U. after 7 cycles NFock= 7 Conv=0.73D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006001 0.000008626 -0.000001977 2 6 0.000005682 0.000006538 0.000001255 3 6 -0.000008421 0.000004304 -0.000001612 4 6 -0.000006742 -0.000011731 -0.000034007 5 6 0.000060605 -0.000001993 0.000072534 6 6 -0.000044269 0.000009422 -0.000020651 7 1 0.000003411 0.000000103 -0.000002456 8 6 0.000018759 -0.000002014 0.000007615 9 6 0.000002255 0.000006795 -0.000001988 10 6 -0.000010692 -0.000008364 -0.000023203 11 6 -0.000044725 -0.000002511 -0.000006467 12 8 0.000020939 -0.000000500 -0.000004857 13 1 0.000007651 -0.000004937 0.000004969 14 1 0.000004563 0.000001454 0.000009997 15 1 0.000001589 -0.000000884 -0.000000217 16 1 0.000001236 -0.000001308 0.000002887 17 1 -0.000002398 -0.000005544 -0.000003737 18 1 -0.000002464 -0.000000192 0.000003500 19 1 -0.000006697 0.000003741 -0.000009735 20 1 0.000001198 -0.000003458 0.000006800 21 1 -0.000000203 0.000006159 -0.000004394 22 1 0.000002894 -0.000001388 -0.000001402 23 1 -0.000002827 0.000000515 0.000000163 24 1 -0.000003332 0.000002571 0.000002152 25 1 -0.000001334 -0.000002369 0.000002047 26 1 -0.000000683 -0.000002859 -0.000000821 27 1 -0.000001996 -0.000000175 0.000003605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072534 RMS 0.000014666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030366 RMS 0.000004963 Search for a local minimum. Step number 10 out of a maximum of 162 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 5 4 6 7 8 9 10 DE= -1.72D-07 DEPred=-1.50D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 6.91D-03 DXMaxT set to 7.98D-01 ITU= 0 0 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00206 0.00443 0.00479 0.00571 0.00649 Eigenvalues --- 0.01180 0.01995 0.02101 0.02427 0.03450 Eigenvalues --- 0.03702 0.03866 0.04047 0.04133 0.04160 Eigenvalues --- 0.04552 0.04631 0.04779 0.04797 0.04943 Eigenvalues --- 0.05226 0.05290 0.05367 0.05627 0.05802 Eigenvalues --- 0.06321 0.06506 0.07326 0.07844 0.08087 Eigenvalues --- 0.08098 0.08116 0.08185 0.08315 0.08439 Eigenvalues --- 0.08809 0.09100 0.10567 0.11644 0.12098 Eigenvalues --- 0.12391 0.13694 0.15978 0.17345 0.18742 Eigenvalues --- 0.19927 0.21182 0.24637 0.26167 0.26886 Eigenvalues --- 0.27107 0.27403 0.27889 0.28215 0.28488 Eigenvalues --- 0.28855 0.29361 0.29969 0.31588 0.31747 Eigenvalues --- 0.31894 0.31906 0.31913 0.31919 0.31944 Eigenvalues --- 0.31969 0.31982 0.31986 0.32038 0.32151 Eigenvalues --- 0.32471 0.32773 0.34784 0.34908 0.83750 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 RFO step: Lambda=-4.17868430D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.17947 -0.10983 -0.10629 0.03444 0.00221 Iteration 1 RMS(Cart)= 0.00018715 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90416 -0.00000 -0.00000 0.00000 0.00000 2.90416 R2 2.91589 -0.00001 -0.00001 -0.00002 -0.00003 2.91586 R3 2.07792 0.00000 -0.00001 0.00001 0.00001 2.07793 R4 2.07528 0.00000 0.00000 -0.00000 0.00000 2.07528 R5 2.90141 -0.00001 -0.00000 -0.00002 -0.00002 2.90139 R6 2.07693 0.00000 0.00000 0.00001 0.00001 2.07694 R7 2.07351 0.00000 -0.00000 0.00001 0.00001 2.07352 R8 2.90195 -0.00000 0.00003 -0.00002 0.00001 2.90196 R9 2.07820 0.00000 0.00000 0.00001 0.00001 2.07821 R10 2.07378 -0.00000 -0.00000 -0.00000 -0.00000 2.07378 R11 2.93091 -0.00003 -0.00007 -0.00006 -0.00013 2.93078 R12 2.07261 0.00000 -0.00000 0.00001 0.00001 2.07262 R13 2.07582 0.00000 -0.00001 0.00001 0.00000 2.07582 R14 2.93947 0.00003 0.00006 0.00011 0.00016 2.93963 R15 2.88812 -0.00001 -0.00002 -0.00002 -0.00004 2.88808 R16 2.07406 -0.00000 -0.00002 -0.00001 -0.00002 2.07404 R17 2.08023 0.00000 -0.00000 0.00001 0.00001 2.08024 R18 2.91188 -0.00001 -0.00000 -0.00003 -0.00003 2.91184 R19 2.90077 -0.00000 -0.00001 0.00001 -0.00000 2.90077 R20 2.07463 0.00000 0.00000 0.00001 0.00002 2.07464 R21 2.07559 0.00000 0.00001 -0.00000 0.00001 2.07560 R22 2.91196 -0.00001 0.00006 -0.00004 0.00002 2.91197 R23 2.07682 0.00000 -0.00001 0.00000 -0.00000 2.07681 R24 2.07244 -0.00000 -0.00000 -0.00000 -0.00000 2.07244 R25 2.88136 -0.00001 -0.00008 0.00003 -0.00005 2.88131 R26 2.06732 -0.00000 -0.00000 -0.00001 -0.00001 2.06731 R27 2.08018 0.00001 -0.00001 0.00003 0.00002 2.08020 R28 2.30117 0.00002 0.00001 0.00003 0.00004 2.30121 A1 1.97943 -0.00000 -0.00004 0.00000 -0.00004 1.97939 A2 1.89408 0.00000 0.00001 0.00002 0.00003 1.89411 A3 1.92587 -0.00000 -0.00001 -0.00003 -0.00004 1.92583 A4 1.89292 0.00000 0.00000 0.00001 0.00002 1.89293 A5 1.91096 0.00000 0.00002 0.00001 0.00003 1.91099 A6 1.85613 -0.00000 0.00001 -0.00001 0.00000 1.85614 A7 1.93940 0.00000 0.00001 0.00000 0.00001 1.93941 A8 1.92116 -0.00000 -0.00002 0.00003 0.00001 1.92117 A9 1.91449 0.00000 0.00002 -0.00002 -0.00000 1.91448 A10 1.90871 0.00000 -0.00000 0.00002 0.00002 1.90873 A11 1.92405 -0.00000 -0.00001 -0.00002 -0.00003 1.92402 A12 1.85417 -0.00000 0.00001 -0.00001 -0.00001 1.85417 A13 1.94341 0.00000 -0.00000 0.00005 0.00005 1.94345 A14 1.90778 0.00000 0.00000 0.00001 0.00001 1.90778 A15 1.92817 -0.00001 -0.00001 -0.00001 -0.00003 1.92814 A16 1.90505 -0.00001 -0.00002 -0.00004 -0.00006 1.90500 A17 1.91722 0.00000 0.00003 -0.00001 0.00002 1.91724 A18 1.86020 0.00000 0.00000 0.00000 0.00000 1.86020 A19 1.94362 0.00000 -0.00006 0.00005 -0.00001 1.94361 A20 1.92877 -0.00000 -0.00000 -0.00005 -0.00006 1.92871 A21 1.90384 0.00000 0.00005 -0.00001 0.00004 1.90388 A22 1.90009 0.00000 0.00002 0.00006 0.00008 1.90017 A23 1.92599 -0.00000 -0.00002 -0.00003 -0.00004 1.92595 A24 1.85976 0.00000 0.00002 -0.00002 -0.00000 1.85976 A25 1.95850 -0.00000 -0.00002 0.00000 -0.00002 1.95848 A26 1.92337 0.00001 0.00018 0.00004 0.00022 1.92359 A27 1.87279 0.00001 0.00001 0.00013 0.00014 1.87293 A28 1.95529 -0.00001 -0.00017 -0.00008 -0.00025 1.95504 A29 1.89993 -0.00000 -0.00000 -0.00005 -0.00005 1.89988 A30 1.84861 0.00000 0.00001 -0.00003 -0.00002 1.84859 A31 1.92818 -0.00000 -0.00001 -0.00003 -0.00004 1.92814 A32 1.87277 0.00000 0.00005 0.00001 0.00007 1.87283 A33 1.98095 0.00000 -0.00000 -0.00003 -0.00003 1.98092 A34 1.86688 0.00000 -0.00003 0.00001 -0.00002 1.86686 A35 1.95197 -0.00000 -0.00004 0.00003 -0.00000 1.95197 A36 1.85621 0.00000 0.00003 0.00001 0.00004 1.85625 A37 1.94260 0.00000 0.00001 0.00004 0.00005 1.94265 A38 1.90473 -0.00000 -0.00003 -0.00004 -0.00008 1.90466 A39 1.93342 -0.00000 0.00001 -0.00001 0.00000 1.93342 A40 1.91767 0.00000 0.00002 -0.00002 0.00000 1.91767 A41 1.90873 0.00000 -0.00001 0.00003 0.00003 1.90876 A42 1.85465 0.00000 -0.00000 -0.00001 -0.00001 1.85465 A43 1.94612 -0.00000 -0.00000 -0.00002 -0.00002 1.94610 A44 1.90707 -0.00000 0.00004 -0.00002 0.00003 1.90710 A45 1.93055 0.00000 0.00000 -0.00001 -0.00001 1.93054 A46 1.90486 -0.00000 -0.00003 0.00001 -0.00002 1.90484 A47 1.91434 0.00000 -0.00004 0.00003 -0.00001 1.91433 A48 1.85868 0.00000 0.00002 0.00001 0.00003 1.85871 A49 1.95669 0.00000 -0.00007 0.00007 -0.00001 1.95668 A50 1.96027 0.00000 -0.00002 0.00007 0.00004 1.96032 A51 1.90161 0.00000 -0.00001 0.00001 0.00000 1.90161 A52 1.88833 -0.00000 -0.00000 -0.00005 -0.00005 1.88829 A53 1.88070 -0.00001 0.00007 -0.00007 -0.00001 1.88069 A54 1.87279 -0.00000 0.00005 -0.00004 0.00001 1.87280 A55 2.03395 0.00000 0.00005 -0.00000 0.00004 2.03400 A56 2.12136 0.00000 -0.00001 0.00001 -0.00000 2.12135 A57 2.12771 -0.00000 -0.00003 -0.00001 -0.00004 2.12767 D1 -0.95259 -0.00000 0.00000 -0.00002 -0.00002 -0.95261 D2 1.16451 0.00000 -0.00001 0.00002 0.00001 1.16453 D3 -3.08451 0.00000 -0.00000 0.00001 0.00001 -3.08450 D4 1.15212 -0.00000 -0.00001 0.00001 -0.00001 1.15211 D5 -3.01397 0.00000 -0.00003 0.00005 0.00003 -3.01394 D6 -0.97980 0.00000 -0.00002 0.00004 0.00002 -0.97977 D7 -3.10374 -0.00000 0.00001 -0.00001 -0.00001 -3.10374 D8 -0.98664 -0.00000 -0.00001 0.00004 0.00003 -0.98661 D9 1.04753 -0.00000 -0.00000 0.00003 0.00003 1.04756 D10 0.91606 -0.00000 0.00003 0.00007 0.00010 0.91616 D11 2.94528 -0.00000 0.00002 0.00007 0.00009 2.94537 D12 -1.29247 0.00000 0.00009 0.00007 0.00016 -1.29232 D13 -1.18930 -0.00000 0.00004 0.00003 0.00007 -1.18923 D14 0.83992 -0.00000 0.00003 0.00004 0.00006 0.83998 D15 2.88534 0.00000 0.00010 0.00004 0.00014 2.88548 D16 3.07538 -0.00000 0.00001 0.00003 0.00004 3.07542 D17 -1.17858 -0.00000 -0.00000 0.00003 0.00003 -1.17855 D18 0.86684 0.00000 0.00007 0.00004 0.00010 0.86695 D19 0.96877 -0.00000 0.00004 -0.00009 -0.00005 0.96872 D20 -1.13740 -0.00000 0.00006 -0.00007 -0.00001 -1.13741 D21 3.10419 -0.00000 0.00007 -0.00007 -0.00001 3.10418 D22 -1.15561 -0.00000 0.00006 -0.00014 -0.00008 -1.15568 D23 3.02141 -0.00000 0.00008 -0.00013 -0.00004 3.02136 D24 0.97981 -0.00000 0.00009 -0.00012 -0.00003 0.97977 D25 3.09513 -0.00000 0.00006 -0.00013 -0.00007 3.09507 D26 0.98896 -0.00000 0.00008 -0.00011 -0.00003 0.98893 D27 -1.05264 -0.00000 0.00009 -0.00011 -0.00002 -1.05266 D28 -0.97548 -0.00000 -0.00008 0.00011 0.00003 -0.97545 D29 -3.08967 -0.00001 -0.00006 0.00004 -0.00002 -3.08969 D30 1.15444 -0.00000 -0.00011 0.00010 -0.00001 1.15444 D31 1.13229 0.00000 -0.00009 0.00012 0.00003 1.13233 D32 -0.98190 -0.00000 -0.00007 0.00005 -0.00002 -0.98192 D33 -3.02097 -0.00000 -0.00012 0.00011 -0.00001 -3.02098 D34 -3.11720 0.00000 -0.00008 0.00010 0.00002 -3.11718 D35 1.05180 -0.00000 -0.00006 0.00003 -0.00004 1.05176 D36 -0.98727 -0.00000 -0.00011 0.00009 -0.00002 -0.98729 D37 0.95239 0.00000 0.00011 -0.00008 0.00003 0.95242 D38 -3.13884 -0.00001 -0.00000 -0.00015 -0.00015 -3.13899 D39 -1.13382 -0.00000 0.00011 -0.00009 0.00002 -1.13380 D40 3.08326 0.00000 0.00008 -0.00007 0.00001 3.08326 D41 -1.00797 -0.00001 -0.00003 -0.00014 -0.00017 -1.00815 D42 0.99704 -0.00000 0.00009 -0.00009 -0.00000 0.99704 D43 -1.16466 0.00000 0.00010 -0.00008 0.00002 -1.16463 D44 1.02730 -0.00001 -0.00001 -0.00015 -0.00016 1.02714 D45 3.03231 -0.00000 0.00011 -0.00009 0.00001 3.03232 D46 -0.90892 -0.00000 -0.00012 -0.00002 -0.00013 -0.90905 D47 -2.94180 -0.00000 -0.00016 -0.00002 -0.00018 -2.94197 D48 1.31568 -0.00000 -0.00015 -0.00005 -0.00021 1.31547 D49 -3.08332 -0.00000 -0.00021 -0.00001 -0.00021 -3.08353 D50 1.16698 -0.00000 -0.00025 -0.00001 -0.00026 1.16673 D51 -0.85872 -0.00001 -0.00024 -0.00004 -0.00029 -0.85901 D52 1.16136 0.00000 -0.00012 0.00011 -0.00001 1.16135 D53 -0.87152 0.00000 -0.00016 0.00010 -0.00005 -0.87157 D54 -2.89723 0.00000 -0.00015 0.00007 -0.00008 -2.89731 D55 -1.40154 0.00001 0.00038 0.00007 0.00045 -1.40109 D56 1.72081 0.00000 0.00046 0.00005 0.00051 1.72132 D57 0.79223 0.00000 0.00036 0.00004 0.00040 0.79263 D58 -2.36861 -0.00000 0.00044 0.00002 0.00046 -2.36815 D59 2.86138 -0.00001 0.00027 -0.00008 0.00019 2.86157 D60 -0.29946 -0.00001 0.00035 -0.00011 0.00025 -0.29921 D61 -3.10537 0.00000 0.00006 -0.00005 0.00001 -3.10536 D62 -0.98596 -0.00000 0.00008 -0.00008 -0.00000 -0.98597 D63 1.05012 -0.00000 0.00006 -0.00012 -0.00006 1.05006 D64 0.98187 0.00000 0.00011 -0.00001 0.00009 0.98196 D65 3.10128 0.00000 0.00012 -0.00004 0.00008 3.10136 D66 -1.14582 0.00000 0.00010 -0.00008 0.00002 -1.14580 D67 -1.05031 0.00000 0.00015 -0.00005 0.00010 -1.05021 D68 1.06910 0.00000 0.00016 -0.00008 0.00008 1.06918 D69 3.10519 -0.00000 0.00014 -0.00012 0.00003 3.10521 D70 -1.00344 0.00000 0.00006 0.00011 0.00017 -1.00327 D71 1.10375 -0.00000 0.00005 0.00010 0.00016 1.10391 D72 -3.13872 -0.00000 0.00011 0.00010 0.00021 -3.13851 D73 -3.11530 0.00000 0.00008 0.00016 0.00024 -3.11506 D74 -1.00810 0.00000 0.00007 0.00014 0.00022 -1.00788 D75 1.03262 0.00000 0.00013 0.00014 0.00027 1.03288 D76 1.13850 0.00000 0.00008 0.00016 0.00023 1.13873 D77 -3.03749 -0.00000 0.00007 0.00014 0.00021 -3.03727 D78 -0.99677 0.00000 0.00012 0.00014 0.00026 -0.99651 D79 0.90298 -0.00000 -0.00004 -0.00008 -0.00012 0.90286 D80 3.03360 -0.00000 -0.00011 -0.00004 -0.00015 3.03345 D81 -1.17711 -0.00000 -0.00007 -0.00004 -0.00011 -1.17723 D82 -1.20551 -0.00000 -0.00007 -0.00006 -0.00013 -1.20564 D83 0.92511 -0.00000 -0.00014 -0.00002 -0.00016 0.92495 D84 2.99758 0.00000 -0.00010 -0.00002 -0.00012 2.99746 D85 3.04755 -0.00000 -0.00007 -0.00009 -0.00015 3.04739 D86 -1.10501 -0.00000 -0.00014 -0.00005 -0.00019 -1.10520 D87 0.96746 0.00000 -0.00010 -0.00005 -0.00015 0.96731 D88 -0.81609 -0.00000 -0.00023 -0.00004 -0.00027 -0.81636 D89 2.34482 -0.00000 -0.00031 -0.00002 -0.00033 2.34449 D90 -2.98724 -0.00001 -0.00015 -0.00014 -0.00029 -2.98753 D91 0.17368 -0.00000 -0.00023 -0.00011 -0.00035 0.17333 D92 1.27625 -0.00000 -0.00024 -0.00003 -0.00027 1.27598 D93 -1.84602 0.00000 -0.00032 -0.00001 -0.00033 -1.84636 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001333 0.001800 YES RMS Displacement 0.000187 0.001200 YES Predicted change in Energy=-2.086544D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5368 -DE/DX = 0.0 ! ! R2 R(1,6) 1.543 -DE/DX = 0.0 ! ! R3 R(1,26) 1.0996 -DE/DX = 0.0 ! ! R4 R(1,27) 1.0982 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5354 -DE/DX = 0.0 ! ! R6 R(2,24) 1.0991 -DE/DX = 0.0 ! ! R7 R(2,25) 1.0973 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5356 -DE/DX = 0.0 ! ! R9 R(3,22) 1.0997 -DE/DX = 0.0 ! ! R10 R(3,23) 1.0974 -DE/DX = 0.0 ! ! R11 R(4,5) 1.551 -DE/DX = 0.0 ! ! R12 R(4,20) 1.0968 -DE/DX = 0.0 ! ! R13 R(4,21) 1.0985 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5555 -DE/DX = 0.0 ! ! R15 R(5,11) 1.5283 -DE/DX = 0.0 ! ! R16 R(5,19) 1.0975 -DE/DX = 0.0 ! ! R17 R(6,7) 1.1008 -DE/DX = 0.0 ! ! R18 R(6,8) 1.5409 -DE/DX = 0.0 ! ! R19 R(8,9) 1.535 -DE/DX = 0.0 ! ! R20 R(8,17) 1.0978 -DE/DX = 0.0 ! ! R21 R(8,18) 1.0984 -DE/DX = 0.0 ! ! R22 R(9,10) 1.5409 -DE/DX = 0.0 ! ! R23 R(9,15) 1.099 -DE/DX = 0.0 ! ! R24 R(9,16) 1.0967 -DE/DX = 0.0 ! ! R25 R(10,11) 1.5247 -DE/DX = 0.0 ! ! R26 R(10,13) 1.094 -DE/DX = 0.0 ! ! R27 R(10,14) 1.1008 -DE/DX = 0.0 ! ! R28 R(11,12) 1.2177 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.4131 -DE/DX = 0.0 ! ! A2 A(2,1,26) 108.5228 -DE/DX = 0.0 ! ! A3 A(2,1,27) 110.3443 -DE/DX = 0.0 ! ! A4 A(6,1,26) 108.4561 -DE/DX = 0.0 ! ! A5 A(6,1,27) 109.4898 -DE/DX = 0.0 ! ! A6 A(26,1,27) 106.3486 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.1194 -DE/DX = 0.0 ! ! A8 A(1,2,24) 110.0746 -DE/DX = 0.0 ! ! A9 A(1,2,25) 109.6919 -DE/DX = 0.0 ! ! A10 A(3,2,24) 109.3609 -DE/DX = 0.0 ! ! A11 A(3,2,25) 110.24 -DE/DX = 0.0 ! ! A12 A(24,2,25) 106.2363 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.349 -DE/DX = 0.0 ! ! A14 A(2,3,22) 109.3075 -DE/DX = 0.0 ! ! A15 A(2,3,23) 110.476 -DE/DX = 0.0 ! ! A16 A(4,3,22) 109.1514 -DE/DX = 0.0 ! ! A17 A(4,3,23) 109.8486 -DE/DX = 0.0 ! ! A18 A(22,3,23) 106.5816 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.3615 -DE/DX = 0.0 ! ! A20 A(3,4,20) 110.5103 -DE/DX = 0.0 ! ! A21 A(3,4,21) 109.0823 -DE/DX = 0.0 ! ! A22 A(5,4,20) 108.8671 -DE/DX = 0.0 ! ! A23 A(5,4,21) 110.3513 -DE/DX = 0.0 ! ! A24 A(20,4,21) 106.5566 -DE/DX = 0.0 ! ! A25 A(4,5,6) 112.2138 -DE/DX = 0.0 ! ! A26 A(4,5,11) 110.2008 -DE/DX = 0.0 ! ! A27 A(4,5,19) 107.3028 -DE/DX = 0.0 ! ! A28 A(6,5,11) 112.0299 -DE/DX = 0.0 ! ! A29 A(6,5,19) 108.858 -DE/DX = 0.0 ! ! A30 A(11,5,19) 105.9175 -DE/DX = 0.0 ! ! A31 A(1,6,5) 110.4764 -DE/DX = 0.0 ! ! A32 A(1,6,7) 107.3018 -DE/DX = 0.0 ! ! A33 A(1,6,8) 113.4998 -DE/DX = 0.0 ! ! A34 A(5,6,7) 106.9643 -DE/DX = 0.0 ! ! A35 A(5,6,8) 111.8399 -DE/DX = 0.0 ! ! A36 A(7,6,8) 106.353 -DE/DX = 0.0 ! ! A37 A(6,8,9) 111.3028 -DE/DX = 0.0 ! ! A38 A(6,8,17) 109.1333 -DE/DX = 0.0 ! ! A39 A(6,8,18) 110.7768 -DE/DX = 0.0 ! ! A40 A(9,8,17) 109.8742 -DE/DX = 0.0 ! ! A41 A(9,8,18) 109.3623 -DE/DX = 0.0 ! ! A42 A(17,8,18) 106.2639 -DE/DX = 0.0 ! ! A43 A(8,9,10) 111.5042 -DE/DX = 0.0 ! ! A44 A(8,9,15) 109.2673 -DE/DX = 0.0 ! ! A45 A(8,9,16) 110.6123 -DE/DX = 0.0 ! ! A46 A(10,9,15) 109.1402 -DE/DX = 0.0 ! ! A47 A(10,9,16) 109.6834 -DE/DX = 0.0 ! ! A48 A(15,9,16) 106.4945 -DE/DX = 0.0 ! ! A49 A(9,10,11) 112.1101 -DE/DX = 0.0 ! ! A50 A(9,10,13) 112.3153 -DE/DX = 0.0 ! ! A51 A(9,10,14) 108.954 -DE/DX = 0.0 ! ! A52 A(11,10,13) 108.1934 -DE/DX = 0.0 ! ! A53 A(11,10,14) 107.756 -DE/DX = 0.0 ! ! A54 A(13,10,14) 107.303 -DE/DX = 0.0 ! ! A55 A(5,11,10) 116.537 -DE/DX = 0.0 ! ! A56 A(5,11,12) 121.5448 -DE/DX = 0.0 ! ! A57 A(10,11,12) 121.9086 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -54.5792 -DE/DX = 0.0 ! ! D2 D(6,1,2,24) 66.7216 -DE/DX = 0.0 ! ! D3 D(6,1,2,25) -176.7292 -DE/DX = 0.0 ! ! D4 D(26,1,2,3) 66.0117 -DE/DX = 0.0 ! ! D5 D(26,1,2,24) -172.6875 -DE/DX = 0.0 ! ! D6 D(26,1,2,25) -56.1383 -DE/DX = 0.0 ! ! D7 D(27,1,2,3) -177.831 -DE/DX = 0.0 ! ! D8 D(27,1,2,24) -56.5301 -DE/DX = 0.0 ! ! D9 D(27,1,2,25) 60.019 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 52.4865 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 168.7523 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -74.0533 -DE/DX = 0.0 ! ! D13 D(26,1,6,5) -68.142 -DE/DX = 0.0 ! ! D14 D(26,1,6,7) 48.1237 -DE/DX = 0.0 ! ! D15 D(26,1,6,8) 165.3181 -DE/DX = 0.0 ! ! D16 D(27,1,6,5) 176.2064 -DE/DX = 0.0 ! ! D17 D(27,1,6,7) -67.5279 -DE/DX = 0.0 ! ! D18 D(27,1,6,8) 49.6665 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 55.5067 -DE/DX = 0.0 ! ! D20 D(1,2,3,22) -65.1681 -DE/DX = 0.0 ! ! D21 D(1,2,3,23) 177.8568 -DE/DX = 0.0 ! ! D22 D(24,2,3,4) -66.2114 -DE/DX = 0.0 ! ! D23 D(24,2,3,22) 173.1138 -DE/DX = 0.0 ! ! D24 D(24,2,3,23) 56.1388 -DE/DX = 0.0 ! ! D25 D(25,2,3,4) 177.3379 -DE/DX = 0.0 ! ! D26 D(25,2,3,22) 56.6631 -DE/DX = 0.0 ! ! D27 D(25,2,3,23) -60.3119 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -55.8909 -DE/DX = 0.0 ! ! D29 D(2,3,4,20) -177.025 -DE/DX = 0.0 ! ! D30 D(2,3,4,21) 66.1447 -DE/DX = 0.0 ! ! D31 D(22,3,4,5) 64.8756 -DE/DX = 0.0 ! ! D32 D(22,3,4,20) -56.2585 -DE/DX = 0.0 ! ! D33 D(22,3,4,21) -173.0889 -DE/DX = 0.0 ! ! D34 D(23,3,4,5) -178.6022 -DE/DX = 0.0 ! ! D35 D(23,3,4,20) 60.2637 -DE/DX = 0.0 ! ! D36 D(23,3,4,21) -56.5666 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 54.5681 -DE/DX = 0.0 ! ! D38 D(3,4,5,11) -179.8422 -DE/DX = 0.0 ! ! D39 D(3,4,5,19) -64.9633 -DE/DX = 0.0 ! ! D40 D(20,4,5,6) 176.6576 -DE/DX = 0.0 ! ! D41 D(20,4,5,11) -57.7527 -DE/DX = 0.0 ! ! D42 D(20,4,5,19) 57.1261 -DE/DX = 0.0 ! ! D43 D(21,4,5,6) -66.73 -DE/DX = 0.0 ! ! D44 D(21,4,5,11) 58.8597 -DE/DX = 0.0 ! ! D45 D(21,4,5,19) 173.7385 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -52.0771 -DE/DX = 0.0 ! ! D47 D(4,5,6,7) -168.5526 -DE/DX = 0.0 ! ! D48 D(4,5,6,8) 75.383 -DE/DX = 0.0 ! ! D49 D(11,5,6,1) -176.6612 -DE/DX = 0.0 ! ! D50 D(11,5,6,7) 66.8633 -DE/DX = 0.0 ! ! D51 D(11,5,6,8) -49.2011 -DE/DX = 0.0 ! ! D52 D(19,5,6,1) 66.5412 -DE/DX = 0.0 ! ! D53 D(19,5,6,7) -49.9344 -DE/DX = 0.0 ! ! D54 D(19,5,6,8) -165.9988 -DE/DX = 0.0 ! ! D55 D(4,5,11,10) -80.3024 -DE/DX = 0.0 ! ! D56 D(4,5,11,12) 98.5949 -DE/DX = 0.0 ! ! D57 D(6,5,11,10) 45.3915 -DE/DX = 0.0 ! ! D58 D(6,5,11,12) -135.7111 -DE/DX = 0.0 ! ! D59 D(19,5,11,10) 163.9451 -DE/DX = 0.0 ! ! D60 D(19,5,11,12) -17.1575 -DE/DX = 0.0 ! ! D61 D(1,6,8,9) -177.9248 -DE/DX = 0.0 ! ! D62 D(1,6,8,17) -56.4915 -DE/DX = 0.0 ! ! D63 D(1,6,8,18) 60.1677 -DE/DX = 0.0 ! ! D64 D(5,6,8,9) 56.257 -DE/DX = 0.0 ! ! D65 D(5,6,8,17) 177.6902 -DE/DX = 0.0 ! ! D66 D(5,6,8,18) -65.6506 -DE/DX = 0.0 ! ! D67 D(7,6,8,9) -60.1784 -DE/DX = 0.0 ! ! D68 D(7,6,8,17) 61.2549 -DE/DX = 0.0 ! ! D69 D(7,6,8,18) 177.914 -DE/DX = 0.0 ! ! D70 D(6,8,9,10) -57.4931 -DE/DX = 0.0 ! ! D71 D(6,8,9,15) 63.2403 -DE/DX = 0.0 ! ! D72 D(6,8,9,16) -179.8352 -DE/DX = 0.0 ! ! D73 D(17,8,9,10) -178.4934 -DE/DX = 0.0 ! ! D74 D(17,8,9,15) -57.76 -DE/DX = 0.0 ! ! D75 D(17,8,9,16) 59.1645 -DE/DX = 0.0 ! ! D76 D(18,8,9,10) 65.2314 -DE/DX = 0.0 ! ! D77 D(18,8,9,15) -174.0352 -DE/DX = 0.0 ! ! D78 D(18,8,9,16) -57.1107 -DE/DX = 0.0 ! ! D79 D(8,9,10,11) 51.7369 -DE/DX = 0.0 ! ! D80 D(8,9,10,13) 173.8126 -DE/DX = 0.0 ! ! D81 D(8,9,10,14) -67.4437 -DE/DX = 0.0 ! ! D82 D(15,9,10,11) -69.0709 -DE/DX = 0.0 ! ! D83 D(15,9,10,13) 53.0048 -DE/DX = 0.0 ! ! D84 D(15,9,10,14) 171.7485 -DE/DX = 0.0 ! ! D85 D(16,9,10,11) 174.6117 -DE/DX = 0.0 ! ! D86 D(16,9,10,13) -63.3126 -DE/DX = 0.0 ! ! D87 D(16,9,10,14) 55.4311 -DE/DX = 0.0 ! ! D88 D(9,10,11,5) -46.7586 -DE/DX = 0.0 ! ! D89 D(9,10,11,12) 134.3483 -DE/DX = 0.0 ! ! D90 D(13,10,11,5) -171.1561 -DE/DX = 0.0 ! ! D91 D(13,10,11,12) 9.9509 -DE/DX = 0.0 ! ! D92 D(14,10,11,5) 73.1236 -DE/DX = 0.0 ! ! D93 D(14,10,11,12) -105.7694 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029714 -0.045968 0.019313 2 6 0 0.008352 0.056399 1.552243 3 6 0 1.452445 0.154179 2.064466 4 6 0 2.198822 1.327001 1.412069 5 6 0 2.171222 1.223587 -0.135207 6 6 0 0.723619 1.098400 -0.690501 7 1 0 0.809817 0.824013 -1.753076 8 6 0 -0.024537 2.444856 -0.649428 9 6 0 0.743473 3.533077 -1.412467 10 6 0 2.166122 3.719803 -0.850596 11 6 0 2.923715 2.399948 -0.756262 12 8 0 4.075553 2.290395 -1.135903 13 1 0 2.762069 4.413565 -1.450871 14 1 0 2.097355 4.140677 0.164228 15 1 0 0.808813 3.254483 -2.473563 16 1 0 0.202872 4.486475 -1.373574 17 1 0 -1.022679 2.315415 -1.087862 18 1 0 -0.183849 2.770593 0.387347 19 1 0 2.736498 0.324575 -0.412417 20 1 0 3.242813 1.352240 1.747276 21 1 0 1.741836 2.270511 1.740097 22 1 0 1.982923 -0.782043 1.837539 23 1 0 1.465858 0.265039 3.156168 24 1 0 -0.556977 0.937997 1.885613 25 1 0 -0.492797 -0.814293 1.993501 26 1 0 0.427145 -1.000795 -0.278475 27 1 0 -1.068518 -0.076324 -0.335630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536816 0.000000 3 C 2.533674 1.535362 0.000000 4 C 2.964993 2.536185 1.535648 0.000000 5 C 2.545538 2.981245 2.549282 1.550973 0.000000 6 C 1.543024 2.574350 3.002096 2.578620 1.555499 7 H 2.145470 3.486648 3.928776 3.492918 2.151880 8 C 2.579039 3.248564 3.846283 3.231516 2.564620 9 C 3.931587 4.627873 4.899864 3.868180 3.000601 10 C 4.445162 4.883661 4.660536 3.293360 2.596709 11 C 3.912385 4.395539 3.894178 2.525538 1.528326 12 O 4.862749 5.362741 4.656875 3.307931 2.401239 13 H 5.462867 5.965446 5.675833 4.247417 3.500861 14 H 4.698235 4.792895 4.463069 3.079639 2.933347 15 H 4.220252 5.203422 5.533521 4.554717 3.383579 16 H 4.747343 5.312609 5.670127 4.661104 4.006792 17 H 2.790689 3.624408 4.553498 4.195793 3.507227 18 H 2.844683 2.959861 3.512236 2.968355 2.865771 19 H 2.824114 3.372624 2.795135 2.150047 1.097546 20 H 3.956042 3.489839 2.177471 1.096776 2.169931 21 H 3.386083 2.818253 2.160515 1.098476 2.190247 22 H 2.810420 2.164095 1.099734 2.162338 2.819528 23 H 3.489029 2.177252 1.097398 2.169535 3.499929 24 H 2.174688 1.099066 2.164286 2.823118 3.407101 25 H 2.168453 1.097253 2.174152 3.488269 3.972575 26 H 1.099587 2.155127 2.806167 3.378670 2.830231 27 H 1.098189 2.177459 3.488387 3.962232 3.496549 6 7 8 9 10 6 C 0.000000 7 H 1.100812 0.000000 8 C 1.540898 2.131037 0.000000 9 C 2.539544 2.731199 1.535023 0.000000 10 C 2.996364 3.322595 2.542626 1.540941 0.000000 11 C 2.557102 2.818825 2.950529 2.543234 1.524750 12 O 3.585344 3.632659 4.131738 3.567002 2.402193 13 H 3.965319 4.097255 3.504754 2.202603 1.093978 14 H 3.445745 4.041543 2.835537 2.165212 1.100786 15 H 2.799154 2.535012 2.162738 1.099003 2.166296 16 H 3.495256 3.731760 2.178144 1.096689 2.171553 17 H 2.165312 2.454553 1.097846 2.169645 3.492428 18 H 2.186660 3.059078 1.098357 2.163479 2.820615 19 H 2.174354 2.399772 3.489280 3.907267 3.470577 20 H 3.514758 4.295458 4.196853 4.581127 3.676078 21 H 2.884166 3.894005 2.976625 3.539698 2.998692 22 H 3.393066 4.104645 4.541781 5.542476 5.246547 23 H 4.005280 4.984328 4.632002 5.663422 5.336658 24 H 2.881322 3.888596 2.996756 4.393512 4.758209 25 H 3.513109 4.291584 4.222131 5.659383 5.976351 26 H 2.159696 2.377144 3.494872 4.684229 5.063143 27 H 2.172019 2.519504 2.746764 4.179793 5.013848 11 12 13 14 15 11 C 0.000000 12 O 1.217728 0.000000 13 H 2.136179 2.516405 0.000000 14 H 2.135488 3.004522 1.767727 0.000000 15 H 2.855199 3.659288 2.490899 3.066533 0.000000 16 H 3.483913 4.458353 2.561401 2.464442 1.759245 17 H 3.961202 5.098519 4.342617 3.825430 2.481204 18 H 3.331992 4.548998 3.841462 2.670356 3.066649 19 H 2.111978 2.486151 4.218871 3.911989 4.068003 20 H 2.732621 3.144251 4.453198 3.404922 5.230522 21 H 2.765031 3.703783 3.976912 2.471290 4.426473 22 H 4.211646 4.760288 6.197988 5.200600 6.021435 23 H 4.689381 5.416129 6.333659 4.936706 6.407992 24 H 4.607821 5.693757 5.850449 4.501755 5.121904 25 H 5.437380 6.348392 7.056086 5.882759 6.180921 26 H 4.245727 4.987785 6.011795 5.424050 4.803278 27 H 4.716649 5.718677 6.006352 5.296764 4.380571 16 17 18 19 20 16 H 0.000000 17 H 2.509404 0.000000 18 H 2.488905 1.757005 0.000000 19 H 4.966335 4.307096 3.892435 0.000000 20 H 5.366970 5.211538 3.950081 2.444734 0.000000 21 H 4.119933 3.954985 2.405883 3.067464 1.759603 22 H 6.421613 5.214006 4.406720 2.618164 2.480048 23 H 6.319353 5.329976 4.082365 3.788518 2.514866 24 H 4.877639 3.309941 2.396337 4.062537 3.824805 25 H 6.318171 4.423872 3.940379 4.184951 4.325422 26 H 5.599971 3.708685 3.878144 2.666019 4.191470 27 H 4.849010 2.507663 3.067617 3.826847 4.996685 21 22 23 24 25 21 H 0.000000 22 H 3.063610 0.000000 23 H 2.470494 1.761397 0.000000 24 H 2.661073 3.067888 2.481742 0.000000 25 H 3.817567 2.480837 2.520532 1.756781 0.000000 26 H 4.062572 2.635490 3.805001 3.067684 2.458241 27 H 4.208844 3.812085 4.328076 2.494883 2.510160 26 27 26 H 0.000000 27 H 1.759238 0.000000 Stoichiometry C10H16O Framework group C1[X(C10H16O)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.858979 0.884833 0.902988 2 6 0 2.633052 0.280414 -0.279083 3 6 0 2.221100 -1.178553 -0.522077 4 6 0 0.704831 -1.304049 -0.730390 5 6 0 -0.081157 -0.703616 0.464274 6 6 0 0.327323 0.768551 0.756586 7 1 0 -0.115766 1.038067 1.727575 8 6 0 -0.266927 1.744409 -0.277306 9 6 0 -1.795562 1.622130 -0.345250 10 6 0 -2.232598 0.184523 -0.686990 11 6 0 -1.584947 -0.845863 0.231549 12 8 0 -2.225460 -1.748922 0.738587 13 1 0 -3.317678 0.056260 -0.632788 14 1 0 -1.926764 -0.046393 -1.718917 15 1 0 -2.225745 1.908591 0.624642 16 1 0 -2.206075 2.318946 -1.085962 17 1 0 0.013720 2.770601 -0.006319 18 1 0 0.157599 1.562370 -1.273814 19 1 0 0.146318 -1.316604 1.345811 20 1 0 0.419149 -2.356189 -0.849992 21 1 0 0.427373 -0.796267 -1.664105 22 1 0 2.518189 -1.789168 0.342968 23 1 0 2.751730 -1.587614 -1.391205 24 1 0 2.449416 0.867409 -1.189940 25 1 0 3.711319 0.343238 -0.085800 26 1 0 2.161447 0.362672 1.822202 27 1 0 2.134878 1.938786 1.041127 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7148876 0.9384877 0.7289402 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12908 -10.26374 -10.19380 -10.19199 -10.18969 Alpha occ. eigenvalues -- -10.18913 -10.18820 -10.18663 -10.18430 -10.18344 Alpha occ. eigenvalues -- -10.18304 -1.02782 -0.84835 -0.79935 -0.75658 Alpha occ. eigenvalues -- -0.74244 -0.70245 -0.62406 -0.61567 -0.59810 Alpha occ. eigenvalues -- -0.54541 -0.52106 -0.48230 -0.47045 -0.45899 Alpha occ. eigenvalues -- -0.44174 -0.42881 -0.42253 -0.41330 -0.40655 Alpha occ. eigenvalues -- -0.38963 -0.38272 -0.37401 -0.35603 -0.34887 Alpha occ. eigenvalues -- -0.34036 -0.33549 -0.32759 -0.31090 -0.30510 Alpha occ. eigenvalues -- -0.29884 -0.22930 Alpha virt. eigenvalues -- -0.01000 0.07399 0.08608 0.10215 0.12133 Alpha virt. eigenvalues -- 0.13792 0.14249 0.14590 0.15348 0.15785 Alpha virt. eigenvalues -- 0.16645 0.16917 0.17754 0.18034 0.18882 Alpha virt. eigenvalues -- 0.19176 0.20795 0.21043 0.22858 0.23726 Alpha virt. eigenvalues -- 0.24029 0.25458 0.26637 0.26779 0.27414 Alpha virt. eigenvalues -- 0.28989 0.29957 0.33781 0.37310 0.49606 Alpha virt. eigenvalues -- 0.50539 0.51945 0.54340 0.54563 0.54827 Alpha virt. eigenvalues -- 0.55815 0.56362 0.58902 0.63088 0.63153 Alpha virt. eigenvalues -- 0.63856 0.64663 0.65652 0.68514 0.69130 Alpha virt. eigenvalues -- 0.70051 0.71156 0.73118 0.74669 0.76076 Alpha virt. eigenvalues -- 0.77124 0.80646 0.82109 0.83062 0.84643 Alpha virt. eigenvalues -- 0.84935 0.86321 0.87088 0.87653 0.88402 Alpha virt. eigenvalues -- 0.88674 0.90074 0.90765 0.92559 0.93851 Alpha virt. eigenvalues -- 0.94294 0.94465 0.96323 0.96894 0.98044 Alpha virt. eigenvalues -- 0.99389 1.00285 1.05926 1.08748 1.09624 Alpha virt. eigenvalues -- 1.13143 1.15713 1.16232 1.21377 1.23486 Alpha virt. eigenvalues -- 1.28766 1.35015 1.37670 1.40654 1.45731 Alpha virt. eigenvalues -- 1.47998 1.51860 1.55181 1.57373 1.61327 Alpha virt. eigenvalues -- 1.64943 1.67956 1.70036 1.71680 1.74903 Alpha virt. eigenvalues -- 1.75702 1.78314 1.81240 1.82648 1.84938 Alpha virt. eigenvalues -- 1.86592 1.88601 1.89752 1.91259 1.93035 Alpha virt. eigenvalues -- 1.93190 1.94453 1.98654 1.99685 2.01383 Alpha virt. eigenvalues -- 2.02224 2.03205 2.06327 2.08646 2.11674 Alpha virt. eigenvalues -- 2.13151 2.14948 2.17621 2.21102 2.28322 Alpha virt. eigenvalues -- 2.29573 2.31398 2.34215 2.35318 2.36417 Alpha virt. eigenvalues -- 2.39833 2.40622 2.41060 2.42420 2.46638 Alpha virt. eigenvalues -- 2.50321 2.54675 2.59724 2.61573 2.63505 Alpha virt. eigenvalues -- 2.66238 2.70872 2.71744 2.75403 2.77678 Alpha virt. eigenvalues -- 2.80147 2.83603 2.99271 3.03309 4.05603 Alpha virt. eigenvalues -- 4.10201 4.18676 4.23943 4.30605 4.34410 Alpha virt. eigenvalues -- 4.51894 4.54766 4.59197 4.64304 4.73260 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.040304 0.380201 -0.044436 -0.017691 -0.031647 0.367677 2 C 0.380201 4.998551 0.383631 -0.042836 -0.015972 -0.036619 3 C -0.044436 0.383631 4.996458 0.374317 -0.034421 -0.013704 4 C -0.017691 -0.042836 0.374317 5.051383 0.355766 -0.034524 5 C -0.031647 -0.015972 -0.034421 0.355766 5.257006 0.331577 6 C 0.367677 -0.036619 -0.013704 -0.034524 0.331577 4.979961 7 H -0.040590 0.004964 0.000038 0.005605 -0.046756 0.372390 8 C -0.042173 -0.005516 -0.000778 -0.005540 -0.043054 0.375259 9 C 0.004265 0.000086 0.000058 -0.001170 -0.000725 -0.038992 10 C 0.000061 -0.000044 -0.000153 0.000117 -0.127044 -0.006659 11 C 0.002497 0.000038 0.002945 -0.032886 0.326450 -0.019254 12 O -0.000061 -0.000004 -0.000038 -0.001251 -0.074757 0.002111 13 H 0.000009 0.000000 0.000002 0.000014 0.006225 -0.000069 14 H -0.000007 0.000007 0.000002 0.000914 0.001860 -0.001219 15 H 0.000027 0.000003 -0.000000 0.000065 -0.000214 -0.005501 16 H -0.000152 0.000002 0.000001 -0.000019 -0.000190 0.004485 17 H -0.003893 -0.000246 0.000007 0.000032 0.004836 -0.032438 18 H -0.004145 0.002417 -0.000075 0.002779 -0.005915 -0.041042 19 H -0.002927 -0.000831 -0.004998 -0.037889 0.341948 -0.037826 20 H 0.000006 0.004447 -0.031342 0.368851 -0.039328 0.005251 21 H -0.000042 -0.004812 -0.038488 0.368069 -0.041977 -0.006802 22 H -0.003898 -0.040904 0.373310 -0.041244 -0.004466 -0.001248 23 H 0.004702 -0.032848 0.369419 -0.032955 0.004291 0.000234 24 H -0.040545 0.373245 -0.040614 -0.004692 -0.000567 -0.005306 25 H -0.032111 0.370216 -0.032905 0.004815 0.000180 0.004517 26 H 0.366045 -0.041283 -0.004531 -0.000873 -0.003228 -0.033930 27 H 0.365453 -0.033300 0.004818 0.000207 0.004449 -0.034496 7 8 9 10 11 12 1 C -0.040590 -0.042173 0.004265 0.000061 0.002497 -0.000061 2 C 0.004964 -0.005516 0.000086 -0.000044 0.000038 -0.000004 3 C 0.000038 -0.000778 0.000058 -0.000153 0.002945 -0.000038 4 C 0.005605 -0.005540 -0.001170 0.000117 -0.032886 -0.001251 5 C -0.046756 -0.043054 -0.000725 -0.127044 0.326450 -0.074757 6 C 0.372390 0.375259 -0.038992 -0.006659 -0.019254 0.002111 7 H 0.640522 -0.050140 -0.004945 0.000075 -0.001193 0.000288 8 C -0.050140 5.055570 0.369186 -0.044379 -0.014737 0.000091 9 C -0.004945 0.369186 5.027464 0.332457 -0.024341 0.001643 10 C 0.000075 -0.044379 0.332457 5.311887 0.327294 -0.080095 11 C -0.001193 -0.014737 -0.024341 0.327294 4.499951 0.573178 12 O 0.000288 0.000091 0.001643 -0.080095 0.573178 8.020820 13 H -0.000047 0.004090 -0.026328 0.345229 -0.023892 0.004960 14 H 0.000083 -0.003068 -0.035652 0.350833 -0.028933 0.001116 15 H 0.005898 -0.039661 0.375970 -0.042692 -0.002358 0.000353 16 H -0.000001 -0.030054 0.366806 -0.028632 0.003143 -0.000067 17 H -0.004923 0.364703 -0.030853 0.004563 0.000257 0.000002 18 H 0.006383 0.371098 -0.040636 -0.003763 -0.000773 -0.000008 19 H -0.005521 0.005298 -0.000267 0.007175 -0.030408 0.004446 20 H -0.000147 -0.000041 -0.000008 0.000497 0.000168 0.002435 21 H -0.000067 0.003122 -0.000309 0.002563 -0.005111 -0.000031 22 H -0.000090 0.000106 -0.000001 -0.000001 -0.000014 0.000000 23 H 0.000013 -0.000019 -0.000001 0.000008 -0.000089 0.000000 24 H -0.000051 0.002710 -0.000103 -0.000004 -0.000000 0.000000 25 H -0.000151 0.000058 0.000000 -0.000000 0.000005 -0.000000 26 H -0.005883 0.005405 -0.000162 -0.000005 -0.000065 0.000001 27 H -0.001618 -0.006863 0.000089 0.000010 -0.000067 0.000000 13 14 15 16 17 18 1 C 0.000009 -0.000007 0.000027 -0.000152 -0.003893 -0.004145 2 C 0.000000 0.000007 0.000003 0.000002 -0.000246 0.002417 3 C 0.000002 0.000002 -0.000000 0.000001 0.000007 -0.000075 4 C 0.000014 0.000914 0.000065 -0.000019 0.000032 0.002779 5 C 0.006225 0.001860 -0.000214 -0.000190 0.004836 -0.005915 6 C -0.000069 -0.001219 -0.005501 0.004485 -0.032438 -0.041042 7 H -0.000047 0.000083 0.005898 -0.000001 -0.004923 0.006383 8 C 0.004090 -0.003068 -0.039661 -0.030054 0.364703 0.371098 9 C -0.026328 -0.035652 0.375970 0.366806 -0.030853 -0.040636 10 C 0.345229 0.350833 -0.042692 -0.028632 0.004563 -0.003763 11 C -0.023892 -0.028933 -0.002358 0.003143 0.000257 -0.000773 12 O 0.004960 0.001116 0.000353 -0.000067 0.000002 -0.000008 13 H 0.559467 -0.026552 -0.003431 -0.002195 -0.000143 -0.000016 14 H -0.026552 0.578538 0.005609 -0.006415 -0.000014 0.003877 15 H -0.003431 0.005609 0.599015 -0.037267 -0.004150 0.005732 16 H -0.002195 -0.006415 -0.037267 0.595909 -0.002292 -0.003845 17 H -0.000143 -0.000014 -0.004150 -0.002292 0.599646 -0.036834 18 H -0.000016 0.003877 0.005732 -0.003845 -0.036834 0.605397 19 H -0.000187 -0.000105 -0.000097 0.000019 -0.000148 -0.000049 20 H -0.000033 -0.000067 -0.000001 0.000001 0.000003 -0.000093 21 H -0.000065 0.002270 -0.000007 0.000010 -0.000076 0.002154 22 H 0.000000 0.000000 -0.000000 0.000000 0.000001 -0.000009 23 H -0.000000 -0.000003 -0.000000 0.000000 -0.000000 0.000004 24 H -0.000000 -0.000006 -0.000001 0.000005 0.000246 0.002580 25 H 0.000000 -0.000000 0.000000 -0.000000 -0.000025 -0.000083 26 H -0.000000 -0.000000 -0.000005 0.000003 0.000003 -0.000039 27 H -0.000000 0.000000 -0.000004 0.000000 0.005347 -0.000198 19 20 21 22 23 24 1 C -0.002927 0.000006 -0.000042 -0.003898 0.004702 -0.040545 2 C -0.000831 0.004447 -0.004812 -0.040904 -0.032848 0.373245 3 C -0.004998 -0.031342 -0.038488 0.373310 0.369419 -0.040614 4 C -0.037889 0.368851 0.368069 -0.041244 -0.032955 -0.004692 5 C 0.341948 -0.039328 -0.041977 -0.004466 0.004291 -0.000567 6 C -0.037826 0.005251 -0.006802 -0.001248 0.000234 -0.005306 7 H -0.005521 -0.000147 -0.000067 -0.000090 0.000013 -0.000051 8 C 0.005298 -0.000041 0.003122 0.000106 -0.000019 0.002710 9 C -0.000267 -0.000008 -0.000309 -0.000001 -0.000001 -0.000103 10 C 0.007175 0.000497 0.002563 -0.000001 0.000008 -0.000004 11 C -0.030408 0.000168 -0.005111 -0.000014 -0.000089 -0.000000 12 O 0.004446 0.002435 -0.000031 0.000000 0.000000 0.000000 13 H -0.000187 -0.000033 -0.000065 0.000000 -0.000000 -0.000000 14 H -0.000105 -0.000067 0.002270 0.000000 -0.000003 -0.000006 15 H -0.000097 -0.000001 -0.000007 -0.000000 -0.000000 -0.000001 16 H 0.000019 0.000001 0.000010 0.000000 0.000000 0.000005 17 H -0.000148 0.000003 -0.000076 0.000001 -0.000000 0.000246 18 H -0.000049 -0.000093 0.002154 -0.000009 0.000004 0.002580 19 H 0.608461 -0.004258 0.006027 0.005109 0.000026 0.000125 20 H -0.004258 0.585311 -0.036380 -0.004268 -0.002145 -0.000015 21 H 0.006027 -0.036380 0.611240 0.005861 -0.004226 0.004025 22 H 0.005109 -0.004268 0.005861 0.607781 -0.036444 0.005863 23 H 0.000026 -0.002145 -0.004226 -0.036444 0.601867 -0.004033 24 H 0.000125 -0.000015 0.004025 0.005863 -0.004033 0.610085 25 H -0.000034 -0.000152 -0.000035 -0.004383 -0.002315 -0.037181 26 H 0.003958 -0.000032 0.000138 0.005123 -0.000034 0.005907 27 H -0.000093 0.000014 -0.000031 -0.000054 -0.000155 -0.003907 25 26 27 1 C -0.032111 0.366045 0.365453 2 C 0.370216 -0.041283 -0.033300 3 C -0.032905 -0.004531 0.004818 4 C 0.004815 -0.000873 0.000207 5 C 0.000180 -0.003228 0.004449 6 C 0.004517 -0.033930 -0.034496 7 H -0.000151 -0.005883 -0.001618 8 C 0.000058 0.005405 -0.006863 9 C 0.000000 -0.000162 0.000089 10 C -0.000000 -0.000005 0.000010 11 C 0.000005 -0.000065 -0.000067 12 O -0.000000 0.000001 0.000000 13 H 0.000000 -0.000000 -0.000000 14 H -0.000000 -0.000000 0.000000 15 H 0.000000 -0.000005 -0.000004 16 H -0.000000 0.000003 0.000000 17 H -0.000025 0.000003 0.005347 18 H -0.000083 -0.000039 -0.000198 19 H -0.000034 0.003958 -0.000093 20 H -0.000152 -0.000032 0.000014 21 H -0.000035 0.000138 -0.000031 22 H -0.004383 0.005123 -0.000054 23 H -0.002315 -0.000034 -0.000155 24 H -0.037181 0.005907 -0.003907 25 H 0.602090 -0.004782 -0.002416 26 H -0.004782 0.612440 -0.035968 27 H -0.002416 -0.035968 0.608140 Mulliken charges: 1 1 C -0.266928 2 C -0.262592 3 C -0.258521 4 C -0.279362 5 C -0.164328 6 C -0.093833 7 H 0.125865 8 C -0.270673 9 C -0.273532 10 C -0.349297 11 C 0.448196 12 O -0.455131 13 H 0.162962 14 H 0.156935 15 H 0.142716 16 H 0.140749 17 H 0.136388 18 H 0.135102 19 H 0.143046 20 H 0.151325 21 H 0.132978 22 H 0.133868 23 H 0.134702 24 H 0.132233 25 H 0.134692 26 H 0.131799 27 H 0.130641 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004488 2 C 0.004334 3 C 0.010050 4 C 0.004940 5 C -0.021282 6 C 0.032032 8 C 0.000818 9 C 0.009933 10 C -0.029400 11 C 0.448196 12 O -0.455131 Electronic spatial extent (au): = 1749.6136 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8507 Y= 2.1817 Z= -1.2022 Tot= 3.1032 Quadrupole moment (field-independent basis, Debye-Ang): XX= -71.9146 YY= -71.6036 ZZ= -67.3934 XY= -6.5388 XZ= 3.2055 YZ= 2.4548 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6107 YY= -1.2997 ZZ= 2.9105 XY= -6.5388 XZ= 3.2055 YZ= 2.4548 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.3503 YYY= 3.1672 ZZZ= 1.3669 XYY= 9.0618 XXY= 12.6325 XXZ= -6.0523 XZZ= -1.6132 YZZ= -0.5461 YYZ= -3.6357 XYZ= -5.6775 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1364.3723 YYYY= -699.5403 ZZZZ= -283.0687 XXXY= -23.9447 XXXZ= 12.7584 YYYX= -8.2533 YYYZ= 5.9070 ZZZX= -4.6740 ZZZY= -4.8146 XXYY= -368.8574 XXZZ= -274.4429 YYZZ= -165.3653 XXYZ= 11.2104 YYXZ= 10.0402 ZZXY= -2.6666 N-N= 6.577684411799D+02 E-N=-2.396009128230D+03 KE= 4.614362659242D+02 B after Tr= 0.017803 0.018247 -0.001231 Rot= 0.999987 0.000783 0.004597 0.002101 Ang= 0.59 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 C,6,B7,1,A6,2,D5,0 C,8,B8,6,A7,1,D6,0 C,9,B9,8,A8,6,D7,0 C,5,B10,6,A9,1,D8,0 O,11,B11,5,A10,6,D9,0 H,10,B12,9,A11,8,D10,0 H,10,B13,9,A12,8,D11,0 H,9,B14,8,A13,6,D12,0 H,9,B15,8,A14,6,D13,0 H,8,B16,6,A15,1,D14,0 H,8,B17,6,A16,1,D15,0 H,5,B18,6,A17,1,D16,0 H,4,B19,5,A18,6,D17,0 H,4,B20,5,A19,6,D18,0 H,3,B21,4,A20,5,D19,0 H,3,B22,4,A21,5,D20,0 H,2,B23,1,A22,6,D21,0 H,2,B24,1,A23,6,D22,0 H,1,B25,2,A24,3,D23,0 H,1,B26,2,A25,3,D24,0 Variables: B1=1.53681626 B2=1.53536162 B3=1.53564763 B4=1.550973 B5=1.54302436 B6=1.10081155 B7=1.54089806 B8=1.5350228 B9=1.54094076 B10=1.52832581 B11=1.21772777 B12=1.09397798 B13=1.10078609 B14=1.09900327 B15=1.0966895 B16=1.0978458 B17=1.09835706 B18=1.09754552 B19=1.09677589 B20=1.0984761 B21=1.09973386 B22=1.09739832 B23=1.09906645 B24=1.09725259 B25=1.0995874 B26=1.09818924 A1=111.11938 A2=111.34902776 A3=111.36145993 A4=113.41313604 A5=107.30178927 A6=113.49980778 A7=111.30278801 A8=111.50424968 A9=112.02994777 A10=121.54479297 A11=112.31533975 A12=108.95402561 A13=109.26727845 A14=110.61230749 A15=109.13326414 A16=110.77684597 A17=108.85797911 A18=108.86710825 A19=110.35134721 A20=109.15141226 A21=109.84864171 A22=110.07455246 A23=109.69191401 A24=108.52278059 A25=110.34431496 D1=55.50669589 D2=-55.89085745 D3=-54.57922765 D4=168.75227146 D5=-74.05334553 D6=-177.92475125 D7=-57.49314368 D8=-176.66116083 D9=-135.71112518 D10=173.81255528 D11=-67.44371954 D12=63.24027255 D13=-179.83524443 D14=-56.49147225 D15=60.16769072 D16=66.54119962 D17=176.65758378 D18=-66.73001661 D19=64.87560017 D20=-178.60217262 D21=66.72162774 D22=-176.72923065 D23=66.01165797 D24=-177.83098687 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C10H16O1\BESSELMAN\02-Jan-20 21\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C10H16O cis-1-deca lone\\0,1\C,-0.0297136723,-0.0459678654,0.0193127861\C,0.0083522785,0. 0563985105,1.5522434169\C,1.452444537,0.154178535,2.0644659584\C,2.198 8220004,1.3270007824,1.412068606\C,2.1712217416,1.22358747,-0.13520679 12\C,0.7236192938,1.0984003129,-0.690500627\H,0.8098166915,0.824012598 5,-1.7530764876\C,-0.0245371609,2.4448555787,-0.6494279639\C,0.7434727 147,3.5330773498,-1.4124674102\C,2.1661223193,3.7198031498,-0.85059552 19\C,2.9237145853,2.3999481572,-0.7562622091\O,4.075553009,2.290395117 6,-1.1359032286\H,2.7620685107,4.4135646986,-1.4508711924\H,2.09735482 06,4.1406766079,0.1642279061\H,0.8088125871,3.2544827383,-2.4735630352 \H,0.2028723192,4.4864746273,-1.3735739328\H,-1.0226785291,2.315414895 2,-1.0878618979\H,-0.183848569,2.7705927975,0.3873474998\H,2.736497915 ,0.3245750953,-0.4124174919\H,3.2428126847,1.3522399022,1.7472756993\H ,1.741836182,2.2705108678,1.7400966992\H,1.9829226289,-0.7820434939,1. 8375389296\H,1.4658580211,0.2650385722,3.156167933\H,-0.5569765534,0.9 379966132,1.8856128158\H,-0.4927971785,-0.814293138,1.9935013099\H,0.4 271447741,-1.0007953482,-0.2784745257\H,-1.0685177799,-0.0763243586,-0 .335629613\\Version=ES64L-G16RevC.01\State=1-A\HF=-465.9399848\RMSD=7. 320e-09\RMSF=1.467e-05\Dipole=-1.1457789,0.0144339,0.4214294\Quadrupol e=-5.4573009,3.6274433,1.8298576,-1.253411,3.3826405,0.1067667\PG=C01 [X(C10H16O1)]\\@ The archive entry for this job was punched. SATCHEL PAIGE'S GUIDE TO LONGEVITY 1. AVOID FRIED MEATS, WHICH ANGRY UP THE BLOOD. 2. IF YOUR STOMACH DISPUTES YOU, LIE DOWN AND PACIFY IT WITH COOL THOUGHTS. 3. KEEP THE JUICES FLOWING BY JANGLING AROUND GENTLY AS YOU MOVE. 4. GO VERY LIGHT ON THE VICES, SUCH AS CARRYING ON IN SOCIETY. THE SOCIAL RUMBLE AIN'T RESTFUL. 5. AVOID RUNNING AT ALL TIMES. 6. DON'T LOOK BACK. SOMETHING MAY BE GAINING ON YOU. Job cpu time: 0 days 1 hours 2 minutes 27.7 seconds. Elapsed time: 0 days 0 hours 5 minutes 15.1 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Sat Jan 2 05:14:11 2021. 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-13362/556642/Gau-3861.chk" ---------------------- C10H16O cis-1-decalone ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0297136723,-0.0459678654,0.0193127861 C,0,0.0083522785,0.0563985105,1.5522434169 C,0,1.452444537,0.154178535,2.0644659584 C,0,2.1988220004,1.3270007824,1.412068606 C,0,2.1712217416,1.22358747,-0.1352067912 C,0,0.7236192938,1.0984003129,-0.690500627 H,0,0.8098166915,0.8240125985,-1.7530764876 C,0,-0.0245371609,2.4448555787,-0.6494279639 C,0,0.7434727147,3.5330773498,-1.4124674102 C,0,2.1661223193,3.7198031498,-0.8505955219 C,0,2.9237145853,2.3999481572,-0.7562622091 O,0,4.075553009,2.2903951176,-1.1359032286 H,0,2.7620685107,4.4135646986,-1.4508711924 H,0,2.0973548206,4.1406766079,0.1642279061 H,0,0.8088125871,3.2544827383,-2.4735630352 H,0,0.2028723192,4.4864746273,-1.3735739328 H,0,-1.0226785291,2.3154148952,-1.0878618979 H,0,-0.183848569,2.7705927975,0.3873474998 H,0,2.736497915,0.3245750953,-0.4124174919 H,0,3.2428126847,1.3522399022,1.7472756993 H,0,1.741836182,2.2705108678,1.7400966992 H,0,1.9829226289,-0.7820434939,1.8375389296 H,0,1.4658580211,0.2650385722,3.156167933 H,0,-0.5569765534,0.9379966132,1.8856128158 H,0,-0.4927971785,-0.814293138,1.9935013099 H,0,0.4271447741,-1.0007953482,-0.2784745257 H,0,-1.0685177799,-0.0763243586,-0.335629613 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5368 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.543 calculate D2E/DX2 analytically ! ! R3 R(1,26) 1.0996 calculate D2E/DX2 analytically ! ! R4 R(1,27) 1.0982 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5354 calculate D2E/DX2 analytically ! ! R6 R(2,24) 1.0991 calculate D2E/DX2 analytically ! ! R7 R(2,25) 1.0973 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5356 calculate D2E/DX2 analytically ! ! R9 R(3,22) 1.0997 calculate D2E/DX2 analytically ! ! R10 R(3,23) 1.0974 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.551 calculate D2E/DX2 analytically ! ! R12 R(4,20) 1.0968 calculate D2E/DX2 analytically ! ! R13 R(4,21) 1.0985 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5555 calculate D2E/DX2 analytically ! ! R15 R(5,11) 1.5283 calculate D2E/DX2 analytically ! ! R16 R(5,19) 1.0975 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.1008 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.5409 calculate D2E/DX2 analytically ! ! R19 R(8,9) 1.535 calculate D2E/DX2 analytically ! ! R20 R(8,17) 1.0978 calculate D2E/DX2 analytically ! ! R21 R(8,18) 1.0984 calculate D2E/DX2 analytically ! ! R22 R(9,10) 1.5409 calculate D2E/DX2 analytically ! ! R23 R(9,15) 1.099 calculate D2E/DX2 analytically ! ! R24 R(9,16) 1.0967 calculate D2E/DX2 analytically ! ! R25 R(10,11) 1.5247 calculate D2E/DX2 analytically ! ! R26 R(10,13) 1.094 calculate D2E/DX2 analytically ! ! R27 R(10,14) 1.1008 calculate D2E/DX2 analytically ! ! R28 R(11,12) 1.2177 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 113.4131 calculate D2E/DX2 analytically ! ! A2 A(2,1,26) 108.5228 calculate D2E/DX2 analytically ! ! A3 A(2,1,27) 110.3443 calculate D2E/DX2 analytically ! ! A4 A(6,1,26) 108.4561 calculate D2E/DX2 analytically ! ! A5 A(6,1,27) 109.4898 calculate D2E/DX2 analytically ! ! A6 A(26,1,27) 106.3486 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.1194 calculate D2E/DX2 analytically ! ! A8 A(1,2,24) 110.0746 calculate D2E/DX2 analytically ! ! A9 A(1,2,25) 109.6919 calculate D2E/DX2 analytically ! ! A10 A(3,2,24) 109.3609 calculate D2E/DX2 analytically ! ! A11 A(3,2,25) 110.24 calculate D2E/DX2 analytically ! ! A12 A(24,2,25) 106.2363 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.349 calculate D2E/DX2 analytically ! ! A14 A(2,3,22) 109.3075 calculate D2E/DX2 analytically ! ! A15 A(2,3,23) 110.476 calculate D2E/DX2 analytically ! ! A16 A(4,3,22) 109.1514 calculate D2E/DX2 analytically ! ! A17 A(4,3,23) 109.8486 calculate D2E/DX2 analytically ! ! A18 A(22,3,23) 106.5816 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 111.3615 calculate D2E/DX2 analytically ! ! A20 A(3,4,20) 110.5103 calculate D2E/DX2 analytically ! ! A21 A(3,4,21) 109.0823 calculate D2E/DX2 analytically ! ! A22 A(5,4,20) 108.8671 calculate D2E/DX2 analytically ! ! A23 A(5,4,21) 110.3513 calculate D2E/DX2 analytically ! ! A24 A(20,4,21) 106.5566 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 112.2138 calculate D2E/DX2 analytically ! ! A26 A(4,5,11) 110.2008 calculate D2E/DX2 analytically ! ! A27 A(4,5,19) 107.3028 calculate D2E/DX2 analytically ! ! A28 A(6,5,11) 112.0299 calculate D2E/DX2 analytically ! ! A29 A(6,5,19) 108.858 calculate D2E/DX2 analytically ! ! A30 A(11,5,19) 105.9175 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 110.4764 calculate D2E/DX2 analytically ! ! A32 A(1,6,7) 107.3018 calculate D2E/DX2 analytically ! ! A33 A(1,6,8) 113.4998 calculate D2E/DX2 analytically ! ! A34 A(5,6,7) 106.9643 calculate D2E/DX2 analytically ! ! A35 A(5,6,8) 111.8399 calculate D2E/DX2 analytically ! ! A36 A(7,6,8) 106.353 calculate D2E/DX2 analytically ! ! A37 A(6,8,9) 111.3028 calculate D2E/DX2 analytically ! ! A38 A(6,8,17) 109.1333 calculate D2E/DX2 analytically ! ! A39 A(6,8,18) 110.7768 calculate D2E/DX2 analytically ! ! A40 A(9,8,17) 109.8742 calculate D2E/DX2 analytically ! ! A41 A(9,8,18) 109.3623 calculate D2E/DX2 analytically ! ! A42 A(17,8,18) 106.2639 calculate D2E/DX2 analytically ! ! A43 A(8,9,10) 111.5042 calculate D2E/DX2 analytically ! ! A44 A(8,9,15) 109.2673 calculate D2E/DX2 analytically ! ! A45 A(8,9,16) 110.6123 calculate D2E/DX2 analytically ! ! A46 A(10,9,15) 109.1402 calculate D2E/DX2 analytically ! ! A47 A(10,9,16) 109.6834 calculate D2E/DX2 analytically ! ! A48 A(15,9,16) 106.4945 calculate D2E/DX2 analytically ! ! A49 A(9,10,11) 112.1101 calculate D2E/DX2 analytically ! ! A50 A(9,10,13) 112.3153 calculate D2E/DX2 analytically ! ! A51 A(9,10,14) 108.954 calculate D2E/DX2 analytically ! ! A52 A(11,10,13) 108.1934 calculate D2E/DX2 analytically ! ! A53 A(11,10,14) 107.756 calculate D2E/DX2 analytically ! ! A54 A(13,10,14) 107.303 calculate D2E/DX2 analytically ! ! A55 A(5,11,10) 116.537 calculate D2E/DX2 analytically ! ! A56 A(5,11,12) 121.5448 calculate D2E/DX2 analytically ! ! A57 A(10,11,12) 121.9086 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -54.5792 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,24) 66.7216 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,25) -176.7292 calculate D2E/DX2 analytically ! ! D4 D(26,1,2,3) 66.0117 calculate D2E/DX2 analytically ! ! D5 D(26,1,2,24) -172.6875 calculate D2E/DX2 analytically ! ! D6 D(26,1,2,25) -56.1383 calculate D2E/DX2 analytically ! ! D7 D(27,1,2,3) -177.831 calculate D2E/DX2 analytically ! ! D8 D(27,1,2,24) -56.5301 calculate D2E/DX2 analytically ! ! D9 D(27,1,2,25) 60.019 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 52.4865 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 168.7523 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -74.0533 calculate D2E/DX2 analytically ! ! D13 D(26,1,6,5) -68.142 calculate D2E/DX2 analytically ! ! D14 D(26,1,6,7) 48.1237 calculate D2E/DX2 analytically ! ! D15 D(26,1,6,8) 165.3181 calculate D2E/DX2 analytically ! ! D16 D(27,1,6,5) 176.2064 calculate D2E/DX2 analytically ! ! D17 D(27,1,6,7) -67.5279 calculate D2E/DX2 analytically ! ! D18 D(27,1,6,8) 49.6665 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 55.5067 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,22) -65.1681 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,23) 177.8568 calculate D2E/DX2 analytically ! ! D22 D(24,2,3,4) -66.2114 calculate D2E/DX2 analytically ! ! D23 D(24,2,3,22) 173.1138 calculate D2E/DX2 analytically ! ! D24 D(24,2,3,23) 56.1388 calculate D2E/DX2 analytically ! ! D25 D(25,2,3,4) 177.3379 calculate D2E/DX2 analytically ! ! D26 D(25,2,3,22) 56.6631 calculate D2E/DX2 analytically ! ! D27 D(25,2,3,23) -60.3119 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -55.8909 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,20) -177.025 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,21) 66.1447 calculate D2E/DX2 analytically ! ! D31 D(22,3,4,5) 64.8756 calculate D2E/DX2 analytically ! ! D32 D(22,3,4,20) -56.2585 calculate D2E/DX2 analytically ! ! D33 D(22,3,4,21) -173.0889 calculate D2E/DX2 analytically ! ! D34 D(23,3,4,5) -178.6022 calculate D2E/DX2 analytically ! ! D35 D(23,3,4,20) 60.2637 calculate D2E/DX2 analytically ! ! D36 D(23,3,4,21) -56.5666 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 54.5681 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,11) -179.8422 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,19) -64.9633 calculate D2E/DX2 analytically ! ! D40 D(20,4,5,6) 176.6576 calculate D2E/DX2 analytically ! ! D41 D(20,4,5,11) -57.7527 calculate D2E/DX2 analytically ! ! D42 D(20,4,5,19) 57.1261 calculate D2E/DX2 analytically ! ! D43 D(21,4,5,6) -66.73 calculate D2E/DX2 analytically ! ! D44 D(21,4,5,11) 58.8597 calculate D2E/DX2 analytically ! ! D45 D(21,4,5,19) 173.7385 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) -52.0771 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,7) -168.5526 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,8) 75.383 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,1) -176.6612 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,7) 66.8633 calculate D2E/DX2 analytically ! ! D51 D(11,5,6,8) -49.2011 calculate D2E/DX2 analytically ! ! D52 D(19,5,6,1) 66.5412 calculate D2E/DX2 analytically ! ! D53 D(19,5,6,7) -49.9344 calculate D2E/DX2 analytically ! ! D54 D(19,5,6,8) -165.9988 calculate D2E/DX2 analytically ! ! D55 D(4,5,11,10) -80.3024 calculate D2E/DX2 analytically ! ! D56 D(4,5,11,12) 98.5949 calculate D2E/DX2 analytically ! ! D57 D(6,5,11,10) 45.3915 calculate D2E/DX2 analytically ! ! D58 D(6,5,11,12) -135.7111 calculate D2E/DX2 analytically ! ! D59 D(19,5,11,10) 163.9451 calculate D2E/DX2 analytically ! ! D60 D(19,5,11,12) -17.1575 calculate D2E/DX2 analytically ! ! D61 D(1,6,8,9) -177.9248 calculate D2E/DX2 analytically ! ! D62 D(1,6,8,17) -56.4915 calculate D2E/DX2 analytically ! ! D63 D(1,6,8,18) 60.1677 calculate D2E/DX2 analytically ! ! D64 D(5,6,8,9) 56.257 calculate D2E/DX2 analytically ! ! D65 D(5,6,8,17) 177.6902 calculate D2E/DX2 analytically ! ! D66 D(5,6,8,18) -65.6506 calculate D2E/DX2 analytically ! ! D67 D(7,6,8,9) -60.1784 calculate D2E/DX2 analytically ! ! D68 D(7,6,8,17) 61.2549 calculate D2E/DX2 analytically ! ! D69 D(7,6,8,18) 177.914 calculate D2E/DX2 analytically ! ! D70 D(6,8,9,10) -57.4931 calculate D2E/DX2 analytically ! ! D71 D(6,8,9,15) 63.2403 calculate D2E/DX2 analytically ! ! D72 D(6,8,9,16) -179.8352 calculate D2E/DX2 analytically ! ! D73 D(17,8,9,10) -178.4934 calculate D2E/DX2 analytically ! ! D74 D(17,8,9,15) -57.76 calculate D2E/DX2 analytically ! ! D75 D(17,8,9,16) 59.1645 calculate D2E/DX2 analytically ! ! D76 D(18,8,9,10) 65.2314 calculate D2E/DX2 analytically ! ! D77 D(18,8,9,15) -174.0352 calculate D2E/DX2 analytically ! ! D78 D(18,8,9,16) -57.1107 calculate D2E/DX2 analytically ! ! D79 D(8,9,10,11) 51.7369 calculate D2E/DX2 analytically ! ! D80 D(8,9,10,13) 173.8126 calculate D2E/DX2 analytically ! ! D81 D(8,9,10,14) -67.4437 calculate D2E/DX2 analytically ! ! D82 D(15,9,10,11) -69.0709 calculate D2E/DX2 analytically ! ! D83 D(15,9,10,13) 53.0048 calculate D2E/DX2 analytically ! ! D84 D(15,9,10,14) 171.7485 calculate D2E/DX2 analytically ! ! D85 D(16,9,10,11) 174.6117 calculate D2E/DX2 analytically ! ! D86 D(16,9,10,13) -63.3126 calculate D2E/DX2 analytically ! ! D87 D(16,9,10,14) 55.4311 calculate D2E/DX2 analytically ! ! D88 D(9,10,11,5) -46.7586 calculate D2E/DX2 analytically ! ! D89 D(9,10,11,12) 134.3483 calculate D2E/DX2 analytically ! ! D90 D(13,10,11,5) -171.1561 calculate D2E/DX2 analytically ! ! D91 D(13,10,11,12) 9.9509 calculate D2E/DX2 analytically ! ! D92 D(14,10,11,5) 73.1236 calculate D2E/DX2 analytically ! ! D93 D(14,10,11,12) -105.7694 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 -0.029714 -0.045968 0.019313 2 6 0 0.008352 0.056399 1.552243 3 6 0 1.452445 0.154179 2.064466 4 6 0 2.198822 1.327001 1.412069 5 6 0 2.171222 1.223587 -0.135207 6 6 0 0.723619 1.098400 -0.690501 7 1 0 0.809817 0.824013 -1.753076 8 6 0 -0.024537 2.444856 -0.649428 9 6 0 0.743473 3.533077 -1.412467 10 6 0 2.166122 3.719803 -0.850596 11 6 0 2.923715 2.399948 -0.756262 12 8 0 4.075553 2.290395 -1.135903 13 1 0 2.762069 4.413565 -1.450871 14 1 0 2.097355 4.140677 0.164228 15 1 0 0.808813 3.254483 -2.473563 16 1 0 0.202872 4.486475 -1.373574 17 1 0 -1.022679 2.315415 -1.087862 18 1 0 -0.183849 2.770593 0.387347 19 1 0 2.736498 0.324575 -0.412417 20 1 0 3.242813 1.352240 1.747276 21 1 0 1.741836 2.270511 1.740097 22 1 0 1.982923 -0.782043 1.837539 23 1 0 1.465858 0.265039 3.156168 24 1 0 -0.556977 0.937997 1.885613 25 1 0 -0.492797 -0.814293 1.993501 26 1 0 0.427145 -1.000795 -0.278475 27 1 0 -1.068518 -0.076324 -0.335630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536816 0.000000 3 C 2.533674 1.535362 0.000000 4 C 2.964993 2.536185 1.535648 0.000000 5 C 2.545538 2.981245 2.549282 1.550973 0.000000 6 C 1.543024 2.574350 3.002096 2.578620 1.555499 7 H 2.145470 3.486648 3.928776 3.492918 2.151880 8 C 2.579039 3.248564 3.846283 3.231516 2.564620 9 C 3.931587 4.627873 4.899864 3.868180 3.000601 10 C 4.445162 4.883661 4.660536 3.293360 2.596709 11 C 3.912385 4.395539 3.894178 2.525538 1.528326 12 O 4.862749 5.362741 4.656875 3.307931 2.401239 13 H 5.462867 5.965446 5.675833 4.247417 3.500861 14 H 4.698235 4.792895 4.463069 3.079639 2.933347 15 H 4.220252 5.203422 5.533521 4.554717 3.383579 16 H 4.747343 5.312609 5.670127 4.661104 4.006792 17 H 2.790689 3.624408 4.553498 4.195793 3.507227 18 H 2.844683 2.959861 3.512236 2.968355 2.865771 19 H 2.824114 3.372624 2.795135 2.150047 1.097546 20 H 3.956042 3.489839 2.177471 1.096776 2.169931 21 H 3.386083 2.818253 2.160515 1.098476 2.190247 22 H 2.810420 2.164095 1.099734 2.162338 2.819528 23 H 3.489029 2.177252 1.097398 2.169535 3.499929 24 H 2.174688 1.099066 2.164286 2.823118 3.407101 25 H 2.168453 1.097253 2.174152 3.488269 3.972575 26 H 1.099587 2.155127 2.806167 3.378670 2.830231 27 H 1.098189 2.177459 3.488387 3.962232 3.496549 6 7 8 9 10 6 C 0.000000 7 H 1.100812 0.000000 8 C 1.540898 2.131037 0.000000 9 C 2.539544 2.731199 1.535023 0.000000 10 C 2.996364 3.322595 2.542626 1.540941 0.000000 11 C 2.557102 2.818825 2.950529 2.543234 1.524750 12 O 3.585344 3.632659 4.131738 3.567002 2.402193 13 H 3.965319 4.097255 3.504754 2.202603 1.093978 14 H 3.445745 4.041543 2.835537 2.165212 1.100786 15 H 2.799154 2.535012 2.162738 1.099003 2.166296 16 H 3.495256 3.731760 2.178144 1.096689 2.171553 17 H 2.165312 2.454553 1.097846 2.169645 3.492428 18 H 2.186660 3.059078 1.098357 2.163479 2.820615 19 H 2.174354 2.399772 3.489280 3.907267 3.470577 20 H 3.514758 4.295458 4.196853 4.581127 3.676078 21 H 2.884166 3.894005 2.976625 3.539698 2.998692 22 H 3.393066 4.104645 4.541781 5.542476 5.246547 23 H 4.005280 4.984328 4.632002 5.663422 5.336658 24 H 2.881322 3.888596 2.996756 4.393512 4.758209 25 H 3.513109 4.291584 4.222131 5.659383 5.976351 26 H 2.159696 2.377144 3.494872 4.684229 5.063143 27 H 2.172019 2.519504 2.746764 4.179793 5.013848 11 12 13 14 15 11 C 0.000000 12 O 1.217728 0.000000 13 H 2.136179 2.516405 0.000000 14 H 2.135488 3.004522 1.767727 0.000000 15 H 2.855199 3.659288 2.490899 3.066533 0.000000 16 H 3.483913 4.458353 2.561401 2.464442 1.759245 17 H 3.961202 5.098519 4.342617 3.825430 2.481204 18 H 3.331992 4.548998 3.841462 2.670356 3.066649 19 H 2.111978 2.486151 4.218871 3.911989 4.068003 20 H 2.732621 3.144251 4.453198 3.404922 5.230522 21 H 2.765031 3.703783 3.976912 2.471290 4.426473 22 H 4.211646 4.760288 6.197988 5.200600 6.021435 23 H 4.689381 5.416129 6.333659 4.936706 6.407992 24 H 4.607821 5.693757 5.850449 4.501755 5.121904 25 H 5.437380 6.348392 7.056086 5.882759 6.180921 26 H 4.245727 4.987785 6.011795 5.424050 4.803278 27 H 4.716649 5.718677 6.006352 5.296764 4.380571 16 17 18 19 20 16 H 0.000000 17 H 2.509404 0.000000 18 H 2.488905 1.757005 0.000000 19 H 4.966335 4.307096 3.892435 0.000000 20 H 5.366970 5.211538 3.950081 2.444734 0.000000 21 H 4.119933 3.954985 2.405883 3.067464 1.759603 22 H 6.421613 5.214006 4.406720 2.618164 2.480048 23 H 6.319353 5.329976 4.082365 3.788518 2.514866 24 H 4.877639 3.309941 2.396337 4.062537 3.824805 25 H 6.318171 4.423872 3.940379 4.184951 4.325422 26 H 5.599971 3.708685 3.878144 2.666019 4.191470 27 H 4.849010 2.507663 3.067617 3.826847 4.996685 21 22 23 24 25 21 H 0.000000 22 H 3.063610 0.000000 23 H 2.470494 1.761397 0.000000 24 H 2.661073 3.067888 2.481742 0.000000 25 H 3.817567 2.480837 2.520532 1.756781 0.000000 26 H 4.062572 2.635490 3.805001 3.067684 2.458241 27 H 4.208844 3.812085 4.328076 2.494883 2.510160 26 27 26 H 0.000000 27 H 1.759238 0.000000 Stoichiometry C10H16O Framework group C1[X(C10H16O)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.858979 0.884833 0.902988 2 6 0 2.633052 0.280414 -0.279083 3 6 0 2.221100 -1.178553 -0.522077 4 6 0 0.704831 -1.304049 -0.730390 5 6 0 -0.081157 -0.703616 0.464274 6 6 0 0.327323 0.768551 0.756586 7 1 0 -0.115766 1.038067 1.727575 8 6 0 -0.266927 1.744409 -0.277306 9 6 0 -1.795562 1.622130 -0.345250 10 6 0 -2.232598 0.184523 -0.686990 11 6 0 -1.584947 -0.845863 0.231549 12 8 0 -2.225460 -1.748922 0.738587 13 1 0 -3.317678 0.056260 -0.632788 14 1 0 -1.926764 -0.046393 -1.718917 15 1 0 -2.225745 1.908591 0.624642 16 1 0 -2.206075 2.318946 -1.085962 17 1 0 0.013720 2.770601 -0.006319 18 1 0 0.157599 1.562370 -1.273814 19 1 0 0.146318 -1.316604 1.345811 20 1 0 0.419149 -2.356189 -0.849992 21 1 0 0.427373 -0.796267 -1.664105 22 1 0 2.518189 -1.789168 0.342968 23 1 0 2.751730 -1.587614 -1.391205 24 1 0 2.449416 0.867409 -1.189940 25 1 0 3.711319 0.343238 -0.085800 26 1 0 2.161447 0.362672 1.822202 27 1 0 2.134878 1.938786 1.041127 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7148876 0.9384877 0.7289402 Standard basis: 6-31G(d) (6D, 7F) There are 197 symmetry adapted cartesian basis functions of A symmetry. There are 197 symmetry adapted basis functions of A symmetry. 197 basis functions, 372 primitive gaussians, 197 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 657.7684411799 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 197 RedAO= T EigKep= 2.53D-03 NBF= 197 NBsUse= 197 1.00D-06 EigRej= -1.00D+00 NBFU= 197 Initial guess from the checkpoint file: "/scratch/webmo-13362/556642/Gau-3861.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -465.939984761 A.U. after 1 cycles NFock= 1 Conv=0.38D-08 -V/T= 2.0098 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 197 NBasis= 197 NAE= 42 NBE= 42 NFC= 0 NFV= 0 NROrb= 197 NOA= 42 NOB= 42 NVA= 155 NVB= 155 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 28 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=202504502. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.75D-15 1.19D-09 XBig12= 6.79D+01 2.04D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.75D-15 1.19D-09 XBig12= 4.48D+00 4.89D-01. 81 vectors produced by pass 2 Test12= 7.75D-15 1.19D-09 XBig12= 4.03D-02 2.31D-02. 81 vectors produced by pass 3 Test12= 7.75D-15 1.19D-09 XBig12= 1.24D-04 1.54D-03. 81 vectors produced by pass 4 Test12= 7.75D-15 1.19D-09 XBig12= 1.71D-07 4.04D-05. 40 vectors produced by pass 5 Test12= 7.75D-15 1.19D-09 XBig12= 1.09D-10 8.73D-07. 3 vectors produced by pass 6 Test12= 7.75D-15 1.19D-09 XBig12= 6.03D-14 2.17D-08. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 448 with 84 vectors. Isotropic polarizability for W= 0.000000 100.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12908 -10.26374 -10.19380 -10.19199 -10.18969 Alpha occ. eigenvalues -- -10.18913 -10.18820 -10.18663 -10.18430 -10.18344 Alpha occ. eigenvalues -- -10.18304 -1.02782 -0.84835 -0.79935 -0.75658 Alpha occ. eigenvalues -- -0.74244 -0.70245 -0.62406 -0.61567 -0.59810 Alpha occ. eigenvalues -- -0.54541 -0.52106 -0.48230 -0.47045 -0.45899 Alpha occ. eigenvalues -- -0.44174 -0.42881 -0.42253 -0.41330 -0.40655 Alpha occ. eigenvalues -- -0.38963 -0.38272 -0.37401 -0.35603 -0.34887 Alpha occ. eigenvalues -- -0.34036 -0.33549 -0.32759 -0.31090 -0.30510 Alpha occ. eigenvalues -- -0.29884 -0.22930 Alpha virt. eigenvalues -- -0.01000 0.07399 0.08608 0.10215 0.12133 Alpha virt. eigenvalues -- 0.13792 0.14249 0.14590 0.15348 0.15785 Alpha virt. eigenvalues -- 0.16645 0.16917 0.17754 0.18034 0.18882 Alpha virt. eigenvalues -- 0.19176 0.20795 0.21043 0.22858 0.23726 Alpha virt. eigenvalues -- 0.24029 0.25458 0.26637 0.26779 0.27414 Alpha virt. eigenvalues -- 0.28989 0.29957 0.33781 0.37310 0.49606 Alpha virt. eigenvalues -- 0.50539 0.51945 0.54340 0.54563 0.54827 Alpha virt. eigenvalues -- 0.55815 0.56362 0.58902 0.63088 0.63153 Alpha virt. eigenvalues -- 0.63856 0.64663 0.65652 0.68514 0.69130 Alpha virt. eigenvalues -- 0.70051 0.71156 0.73118 0.74669 0.76076 Alpha virt. eigenvalues -- 0.77124 0.80646 0.82109 0.83062 0.84643 Alpha virt. eigenvalues -- 0.84935 0.86321 0.87088 0.87653 0.88402 Alpha virt. eigenvalues -- 0.88674 0.90074 0.90765 0.92559 0.93851 Alpha virt. eigenvalues -- 0.94294 0.94465 0.96323 0.96894 0.98044 Alpha virt. eigenvalues -- 0.99389 1.00285 1.05926 1.08748 1.09624 Alpha virt. eigenvalues -- 1.13143 1.15713 1.16232 1.21377 1.23486 Alpha virt. eigenvalues -- 1.28766 1.35015 1.37670 1.40654 1.45731 Alpha virt. eigenvalues -- 1.47997 1.51860 1.55181 1.57373 1.61327 Alpha virt. eigenvalues -- 1.64943 1.67956 1.70036 1.71680 1.74903 Alpha virt. eigenvalues -- 1.75702 1.78314 1.81240 1.82648 1.84938 Alpha virt. eigenvalues -- 1.86592 1.88601 1.89752 1.91259 1.93035 Alpha virt. eigenvalues -- 1.93190 1.94453 1.98654 1.99685 2.01383 Alpha virt. eigenvalues -- 2.02224 2.03205 2.06327 2.08646 2.11674 Alpha virt. eigenvalues -- 2.13151 2.14948 2.17621 2.21102 2.28322 Alpha virt. eigenvalues -- 2.29573 2.31398 2.34215 2.35318 2.36417 Alpha virt. eigenvalues -- 2.39833 2.40622 2.41060 2.42420 2.46638 Alpha virt. eigenvalues -- 2.50321 2.54675 2.59724 2.61573 2.63505 Alpha virt. eigenvalues -- 2.66238 2.70872 2.71744 2.75403 2.77678 Alpha virt. eigenvalues -- 2.80147 2.83603 2.99271 3.03309 4.05603 Alpha virt. eigenvalues -- 4.10201 4.18676 4.23943 4.30605 4.34410 Alpha virt. eigenvalues -- 4.51894 4.54765 4.59197 4.64304 4.73260 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.040305 0.380201 -0.044436 -0.017691 -0.031647 0.367677 2 C 0.380201 4.998551 0.383631 -0.042836 -0.015972 -0.036619 3 C -0.044436 0.383631 4.996458 0.374317 -0.034421 -0.013704 4 C -0.017691 -0.042836 0.374317 5.051383 0.355766 -0.034524 5 C -0.031647 -0.015972 -0.034421 0.355766 5.257006 0.331577 6 C 0.367677 -0.036619 -0.013704 -0.034524 0.331577 4.979961 7 H -0.040590 0.004964 0.000038 0.005605 -0.046756 0.372390 8 C -0.042173 -0.005516 -0.000778 -0.005540 -0.043054 0.375259 9 C 0.004265 0.000086 0.000058 -0.001170 -0.000725 -0.038992 10 C 0.000061 -0.000044 -0.000153 0.000117 -0.127044 -0.006659 11 C 0.002497 0.000038 0.002945 -0.032886 0.326449 -0.019254 12 O -0.000061 -0.000004 -0.000038 -0.001251 -0.074757 0.002111 13 H 0.000009 0.000000 0.000002 0.000014 0.006225 -0.000069 14 H -0.000007 0.000007 0.000002 0.000914 0.001860 -0.001219 15 H 0.000027 0.000003 -0.000000 0.000065 -0.000214 -0.005501 16 H -0.000152 0.000002 0.000001 -0.000019 -0.000190 0.004485 17 H -0.003893 -0.000246 0.000007 0.000032 0.004836 -0.032438 18 H -0.004145 0.002417 -0.000075 0.002779 -0.005915 -0.041042 19 H -0.002927 -0.000831 -0.004998 -0.037889 0.341948 -0.037826 20 H 0.000006 0.004447 -0.031342 0.368851 -0.039328 0.005251 21 H -0.000042 -0.004812 -0.038488 0.368069 -0.041977 -0.006802 22 H -0.003898 -0.040904 0.373310 -0.041244 -0.004466 -0.001248 23 H 0.004702 -0.032848 0.369419 -0.032955 0.004291 0.000234 24 H -0.040545 0.373245 -0.040614 -0.004692 -0.000567 -0.005306 25 H -0.032111 0.370216 -0.032905 0.004815 0.000180 0.004517 26 H 0.366045 -0.041283 -0.004531 -0.000873 -0.003228 -0.033930 27 H 0.365453 -0.033300 0.004818 0.000207 0.004449 -0.034496 7 8 9 10 11 12 1 C -0.040590 -0.042173 0.004265 0.000061 0.002497 -0.000061 2 C 0.004964 -0.005516 0.000086 -0.000044 0.000038 -0.000004 3 C 0.000038 -0.000778 0.000058 -0.000153 0.002945 -0.000038 4 C 0.005605 -0.005540 -0.001170 0.000117 -0.032886 -0.001251 5 C -0.046756 -0.043054 -0.000725 -0.127044 0.326449 -0.074757 6 C 0.372390 0.375259 -0.038992 -0.006659 -0.019254 0.002111 7 H 0.640522 -0.050140 -0.004945 0.000075 -0.001193 0.000288 8 C -0.050140 5.055569 0.369186 -0.044379 -0.014737 0.000091 9 C -0.004945 0.369186 5.027464 0.332457 -0.024341 0.001643 10 C 0.000075 -0.044379 0.332457 5.311886 0.327294 -0.080095 11 C -0.001193 -0.014737 -0.024341 0.327294 4.499951 0.573178 12 O 0.000288 0.000091 0.001643 -0.080095 0.573178 8.020820 13 H -0.000047 0.004090 -0.026328 0.345229 -0.023892 0.004960 14 H 0.000083 -0.003068 -0.035652 0.350833 -0.028933 0.001116 15 H 0.005898 -0.039661 0.375970 -0.042692 -0.002358 0.000353 16 H -0.000001 -0.030054 0.366806 -0.028632 0.003143 -0.000067 17 H -0.004923 0.364703 -0.030853 0.004563 0.000257 0.000002 18 H 0.006383 0.371098 -0.040636 -0.003763 -0.000773 -0.000008 19 H -0.005521 0.005298 -0.000267 0.007175 -0.030408 0.004446 20 H -0.000147 -0.000041 -0.000008 0.000497 0.000168 0.002435 21 H -0.000067 0.003122 -0.000309 0.002563 -0.005111 -0.000031 22 H -0.000090 0.000106 -0.000001 -0.000001 -0.000014 0.000000 23 H 0.000013 -0.000019 -0.000001 0.000008 -0.000089 0.000000 24 H -0.000051 0.002710 -0.000103 -0.000004 -0.000000 0.000000 25 H -0.000151 0.000058 0.000000 -0.000000 0.000005 -0.000000 26 H -0.005883 0.005405 -0.000162 -0.000005 -0.000065 0.000001 27 H -0.001618 -0.006863 0.000089 0.000010 -0.000067 0.000000 13 14 15 16 17 18 1 C 0.000009 -0.000007 0.000027 -0.000152 -0.003893 -0.004145 2 C 0.000000 0.000007 0.000003 0.000002 -0.000246 0.002417 3 C 0.000002 0.000002 -0.000000 0.000001 0.000007 -0.000075 4 C 0.000014 0.000914 0.000065 -0.000019 0.000032 0.002779 5 C 0.006225 0.001860 -0.000214 -0.000190 0.004836 -0.005915 6 C -0.000069 -0.001219 -0.005501 0.004485 -0.032438 -0.041042 7 H -0.000047 0.000083 0.005898 -0.000001 -0.004923 0.006383 8 C 0.004090 -0.003068 -0.039661 -0.030054 0.364703 0.371098 9 C -0.026328 -0.035652 0.375970 0.366806 -0.030853 -0.040636 10 C 0.345229 0.350833 -0.042692 -0.028632 0.004563 -0.003763 11 C -0.023892 -0.028933 -0.002358 0.003143 0.000257 -0.000773 12 O 0.004960 0.001116 0.000353 -0.000067 0.000002 -0.000008 13 H 0.559467 -0.026552 -0.003431 -0.002195 -0.000143 -0.000016 14 H -0.026552 0.578538 0.005609 -0.006415 -0.000014 0.003877 15 H -0.003431 0.005609 0.599015 -0.037267 -0.004150 0.005732 16 H -0.002195 -0.006415 -0.037267 0.595909 -0.002292 -0.003845 17 H -0.000143 -0.000014 -0.004150 -0.002292 0.599646 -0.036834 18 H -0.000016 0.003877 0.005732 -0.003845 -0.036834 0.605397 19 H -0.000187 -0.000105 -0.000097 0.000019 -0.000148 -0.000049 20 H -0.000033 -0.000067 -0.000001 0.000001 0.000003 -0.000093 21 H -0.000065 0.002270 -0.000007 0.000010 -0.000076 0.002154 22 H 0.000000 0.000000 -0.000000 0.000000 0.000001 -0.000009 23 H -0.000000 -0.000003 -0.000000 0.000000 -0.000000 0.000004 24 H -0.000000 -0.000006 -0.000001 0.000005 0.000246 0.002580 25 H 0.000000 -0.000000 0.000000 -0.000000 -0.000025 -0.000083 26 H -0.000000 -0.000000 -0.000005 0.000003 0.000003 -0.000039 27 H -0.000000 0.000000 -0.000004 0.000000 0.005347 -0.000198 19 20 21 22 23 24 1 C -0.002927 0.000006 -0.000042 -0.003898 0.004702 -0.040545 2 C -0.000831 0.004447 -0.004812 -0.040904 -0.032848 0.373245 3 C -0.004998 -0.031342 -0.038488 0.373310 0.369419 -0.040614 4 C -0.037889 0.368851 0.368069 -0.041244 -0.032955 -0.004692 5 C 0.341948 -0.039328 -0.041977 -0.004466 0.004291 -0.000567 6 C -0.037826 0.005251 -0.006802 -0.001248 0.000234 -0.005306 7 H -0.005521 -0.000147 -0.000067 -0.000090 0.000013 -0.000051 8 C 0.005298 -0.000041 0.003122 0.000106 -0.000019 0.002710 9 C -0.000267 -0.000008 -0.000309 -0.000001 -0.000001 -0.000103 10 C 0.007175 0.000497 0.002563 -0.000001 0.000008 -0.000004 11 C -0.030408 0.000168 -0.005111 -0.000014 -0.000089 -0.000000 12 O 0.004446 0.002435 -0.000031 0.000000 0.000000 0.000000 13 H -0.000187 -0.000033 -0.000065 0.000000 -0.000000 -0.000000 14 H -0.000105 -0.000067 0.002270 0.000000 -0.000003 -0.000006 15 H -0.000097 -0.000001 -0.000007 -0.000000 -0.000000 -0.000001 16 H 0.000019 0.000001 0.000010 0.000000 0.000000 0.000005 17 H -0.000148 0.000003 -0.000076 0.000001 -0.000000 0.000246 18 H -0.000049 -0.000093 0.002154 -0.000009 0.000004 0.002580 19 H 0.608461 -0.004258 0.006027 0.005109 0.000026 0.000125 20 H -0.004258 0.585311 -0.036380 -0.004268 -0.002145 -0.000015 21 H 0.006027 -0.036380 0.611240 0.005861 -0.004226 0.004025 22 H 0.005109 -0.004268 0.005861 0.607781 -0.036444 0.005863 23 H 0.000026 -0.002145 -0.004226 -0.036444 0.601866 -0.004033 24 H 0.000125 -0.000015 0.004025 0.005863 -0.004033 0.610085 25 H -0.000034 -0.000152 -0.000035 -0.004383 -0.002315 -0.037181 26 H 0.003958 -0.000032 0.000138 0.005123 -0.000034 0.005907 27 H -0.000093 0.000014 -0.000031 -0.000054 -0.000155 -0.003907 25 26 27 1 C -0.032111 0.366045 0.365453 2 C 0.370216 -0.041283 -0.033300 3 C -0.032905 -0.004531 0.004818 4 C 0.004815 -0.000873 0.000207 5 C 0.000180 -0.003228 0.004449 6 C 0.004517 -0.033930 -0.034496 7 H -0.000151 -0.005883 -0.001618 8 C 0.000058 0.005405 -0.006863 9 C 0.000000 -0.000162 0.000089 10 C -0.000000 -0.000005 0.000010 11 C 0.000005 -0.000065 -0.000067 12 O -0.000000 0.000001 0.000000 13 H 0.000000 -0.000000 -0.000000 14 H -0.000000 -0.000000 0.000000 15 H 0.000000 -0.000005 -0.000004 16 H -0.000000 0.000003 0.000000 17 H -0.000025 0.000003 0.005347 18 H -0.000083 -0.000039 -0.000198 19 H -0.000034 0.003958 -0.000093 20 H -0.000152 -0.000032 0.000014 21 H -0.000035 0.000138 -0.000031 22 H -0.004383 0.005123 -0.000054 23 H -0.002315 -0.000034 -0.000155 24 H -0.037181 0.005907 -0.003907 25 H 0.602089 -0.004782 -0.002416 26 H -0.004782 0.612439 -0.035968 27 H -0.002416 -0.035968 0.608140 Mulliken charges: 1 1 C -0.266928 2 C -0.262592 3 C -0.258521 4 C -0.279362 5 C -0.164328 6 C -0.093833 7 H 0.125865 8 C -0.270672 9 C -0.273533 10 C -0.349296 11 C 0.448196 12 O -0.455131 13 H 0.162962 14 H 0.156935 15 H 0.142716 16 H 0.140749 17 H 0.136388 18 H 0.135102 19 H 0.143046 20 H 0.151325 21 H 0.132978 22 H 0.133869 23 H 0.134702 24 H 0.132233 25 H 0.134692 26 H 0.131799 27 H 0.130642 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004488 2 C 0.004334 3 C 0.010049 4 C 0.004940 5 C -0.021283 6 C 0.032032 8 C 0.000818 9 C 0.009932 10 C -0.029400 11 C 0.448196 12 O -0.455131 APT charges: 1 1 C 0.116341 2 C 0.102061 3 C 0.127742 4 C 0.106332 5 C -0.088629 6 C 0.120363 7 H -0.073299 8 C 0.072244 9 C 0.153636 10 C -0.057865 11 C 0.744785 12 O -0.657913 13 H -0.024161 14 H -0.006657 15 H -0.044059 16 H -0.058250 17 H -0.048771 18 H -0.033352 19 H -0.048712 20 H -0.039190 21 H -0.037333 22 H -0.047103 23 H -0.063682 24 H -0.043412 25 H -0.056575 26 H -0.055414 27 H -0.059129 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.001798 2 C 0.002074 3 C 0.016957 4 C 0.029809 5 C -0.137341 6 C 0.047064 8 C -0.009879 9 C 0.051327 10 C -0.088682 11 C 0.744785 12 O -0.657913 Electronic spatial extent (au): = 1749.6136 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8507 Y= 2.1817 Z= -1.2022 Tot= 3.1032 Quadrupole moment (field-independent basis, Debye-Ang): XX= -71.9146 YY= -71.6036 ZZ= -67.3934 XY= -6.5388 XZ= 3.2055 YZ= 2.4548 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6107 YY= -1.2997 ZZ= 2.9105 XY= -6.5388 XZ= 3.2055 YZ= 2.4548 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.3503 YYY= 3.1672 ZZZ= 1.3669 XYY= 9.0618 XXY= 12.6325 XXZ= -6.0523 XZZ= -1.6132 YZZ= -0.5461 YYZ= -3.6357 XYZ= -5.6774 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1364.3721 YYYY= -699.5402 ZZZZ= -283.0687 XXXY= -23.9446 XXXZ= 12.7583 YYYX= -8.2533 YYYZ= 5.9070 ZZZX= -4.6740 ZZZY= -4.8146 XXYY= -368.8574 XXZZ= -274.4429 YYZZ= -165.3653 XXYZ= 11.2104 YYXZ= 10.0402 ZZXY= -2.6667 N-N= 6.577684411799D+02 E-N=-2.396009133465D+03 KE= 4.614362672523D+02 Exact polarizability: 112.126 0.467 100.689 0.353 -1.876 87.391 Approx polarizability: 143.830 6.195 145.234 -3.701 -8.429 138.366 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 --- -8.6426 -5.9502 -0.0009 -0.0006 0.0005 9.2109 Low frequencies --- 73.5727 131.4477 160.9263 Diagonal vibrational polarizability: 7.7368171 6.3094035 12.4627184 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 -- 73.5684 131.4467 160.9258 Red. masses -- 4.7152 2.5210 2.7381 Frc consts -- 0.0150 0.0257 0.0418 IR Inten -- 3.2623 0.5603 0.2746 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.08 0.10 -0.03 -0.04 0.09 0.01 -0.04 0.06 2 6 0.00 0.05 0.06 0.04 -0.01 0.13 -0.10 0.12 -0.09 3 6 0.02 0.08 -0.13 -0.02 0.03 -0.04 -0.04 0.10 -0.12 4 6 0.01 0.08 -0.14 -0.02 0.09 -0.09 -0.06 -0.05 0.12 5 6 0.02 -0.07 -0.07 -0.00 0.01 -0.04 -0.02 -0.01 0.13 6 6 -0.03 -0.08 0.04 -0.02 0.01 -0.04 0.01 -0.01 0.08 7 1 -0.07 -0.15 0.03 -0.09 0.05 -0.09 -0.00 0.05 0.06 8 6 0.01 -0.04 0.06 0.06 -0.06 -0.15 0.10 -0.05 -0.00 9 6 0.02 -0.09 -0.10 0.04 0.03 -0.08 0.10 0.01 -0.11 10 6 0.08 -0.10 -0.14 -0.11 0.02 0.15 0.05 -0.00 0.00 11 6 -0.00 -0.01 0.01 -0.01 -0.01 0.05 -0.01 -0.01 0.05 12 8 -0.09 0.21 0.29 0.06 -0.07 0.02 -0.04 -0.05 -0.07 13 1 0.08 -0.11 -0.26 -0.11 0.10 0.37 0.05 0.05 -0.00 14 1 0.22 -0.11 -0.10 -0.34 -0.09 0.10 0.04 -0.09 0.02 15 1 -0.09 -0.11 -0.14 0.11 0.21 -0.10 0.04 0.13 -0.18 16 1 0.07 -0.09 -0.14 0.07 -0.04 -0.16 0.20 -0.05 -0.22 17 1 -0.06 -0.04 0.15 0.13 -0.05 -0.27 0.12 -0.04 -0.05 18 1 0.10 0.05 0.08 0.03 -0.20 -0.13 0.16 -0.13 0.04 19 1 0.05 -0.13 -0.13 0.06 -0.01 -0.07 -0.04 0.00 0.14 20 1 0.05 0.08 -0.27 -0.03 0.10 -0.17 0.02 -0.08 0.24 21 1 0.01 0.17 -0.09 -0.00 0.16 -0.05 -0.22 -0.16 0.10 22 1 0.02 -0.03 -0.21 -0.06 -0.07 -0.10 0.17 0.08 -0.20 23 1 0.02 0.20 -0.18 -0.00 0.11 -0.07 -0.15 0.20 -0.23 24 1 0.03 0.16 0.12 0.18 0.08 0.16 -0.26 0.18 -0.01 25 1 -0.00 0.03 0.10 0.03 -0.10 0.24 -0.08 0.17 -0.23 26 1 -0.06 -0.17 0.06 -0.13 -0.08 0.10 0.05 -0.17 -0.03 27 1 -0.05 -0.09 0.21 -0.01 -0.05 0.16 0.02 -0.06 0.19 4 5 6 A A A Frequencies -- 200.6325 274.6046 294.5068 Red. masses -- 2.9699 1.8672 2.7084 Frc consts -- 0.0704 0.0830 0.1384 IR Inten -- 0.5250 0.0781 0.8312 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.01 0.01 -0.02 0.03 -0.07 -0.11 0.07 2 6 0.02 -0.11 0.02 0.06 -0.01 0.06 -0.06 -0.05 0.04 3 6 -0.13 -0.06 -0.04 -0.02 0.03 -0.09 0.04 -0.06 -0.08 4 6 -0.14 0.15 -0.02 -0.04 0.01 0.06 0.03 -0.15 0.04 5 6 -0.01 0.10 0.08 -0.01 0.05 0.06 0.03 0.05 -0.06 6 6 0.02 0.09 0.06 0.01 0.06 -0.05 -0.05 0.06 -0.06 7 1 0.08 0.10 0.08 0.00 0.15 -0.08 -0.09 -0.01 -0.06 8 6 -0.01 0.09 0.07 -0.02 -0.03 -0.12 -0.06 0.15 0.02 9 6 -0.01 -0.05 -0.10 -0.03 -0.05 0.13 -0.07 0.07 -0.04 10 6 0.07 -0.09 -0.06 0.04 -0.02 -0.06 0.00 0.02 0.01 11 6 0.03 -0.01 0.05 0.00 0.00 -0.01 0.07 0.03 -0.01 12 8 0.09 -0.09 -0.02 -0.02 0.02 -0.02 0.14 0.01 0.04 13 1 0.07 -0.11 -0.16 0.05 -0.08 -0.20 0.01 -0.02 0.03 14 1 0.18 -0.15 -0.01 0.19 0.09 -0.05 -0.01 0.02 0.01 15 1 -0.14 -0.02 -0.17 0.14 -0.26 0.27 -0.13 0.10 -0.08 16 1 0.04 -0.11 -0.18 -0.20 0.06 0.34 -0.07 0.01 -0.10 17 1 -0.16 0.10 0.16 0.05 -0.01 -0.29 -0.14 0.14 0.16 18 1 0.11 0.20 0.10 -0.16 -0.18 -0.16 -0.02 0.30 0.01 19 1 0.07 0.07 0.04 -0.02 0.09 0.09 0.02 0.14 0.01 20 1 -0.28 0.20 -0.14 -0.01 -0.01 0.13 0.05 -0.19 0.29 21 1 -0.11 0.30 0.06 -0.12 -0.05 0.06 -0.04 -0.37 -0.06 22 1 -0.20 -0.15 -0.08 0.09 -0.10 -0.21 0.17 -0.12 -0.17 23 1 -0.19 -0.06 -0.07 -0.12 0.14 -0.21 -0.01 0.08 -0.17 24 1 0.14 -0.08 0.02 0.18 0.08 0.10 -0.08 0.01 0.08 25 1 0.01 -0.24 0.08 0.05 -0.12 0.16 -0.06 -0.01 0.04 26 1 0.03 0.06 0.02 -0.09 -0.07 0.04 -0.22 -0.29 0.02 27 1 0.12 0.00 -0.09 0.07 -0.04 0.09 0.08 -0.17 0.25 7 8 9 A A A Frequencies -- 329.3566 367.7939 407.0664 Red. masses -- 2.3026 2.3639 3.5628 Frc consts -- 0.1472 0.1884 0.3478 IR Inten -- 0.5213 0.6949 2.5298 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.05 -0.07 -0.10 0.17 -0.02 0.05 0.07 0.05 2 6 0.17 -0.03 0.04 -0.07 -0.02 0.09 -0.04 -0.03 0.03 3 6 0.09 0.02 -0.11 -0.07 -0.01 -0.06 -0.05 -0.03 -0.04 4 6 0.05 -0.03 0.07 -0.05 -0.10 -0.06 -0.04 -0.03 0.02 5 6 -0.01 -0.03 0.05 0.04 -0.08 -0.02 0.03 0.04 -0.00 6 6 0.01 -0.02 0.01 -0.05 -0.05 -0.01 0.03 -0.04 0.15 7 1 0.09 -0.03 0.05 -0.13 -0.10 -0.04 0.03 -0.08 0.16 8 6 -0.06 0.02 0.08 0.03 -0.00 0.00 -0.03 -0.19 0.07 9 6 -0.06 0.01 -0.07 0.06 0.06 0.03 -0.05 -0.05 -0.02 10 6 -0.08 -0.00 0.03 0.13 0.04 0.04 -0.15 0.02 -0.11 11 6 -0.05 -0.00 0.02 0.05 -0.02 0.04 0.07 0.11 -0.14 12 8 -0.11 0.01 -0.03 0.02 -0.01 0.00 0.19 0.12 -0.01 13 1 -0.07 0.01 0.11 0.12 0.02 -0.08 -0.13 -0.02 0.17 14 1 -0.16 -0.06 0.02 0.24 0.06 0.07 -0.39 0.07 -0.18 15 1 -0.17 0.13 -0.15 0.07 0.08 0.02 -0.08 -0.07 -0.03 16 1 0.05 -0.05 -0.19 0.04 0.03 0.01 0.09 0.06 0.01 17 1 -0.12 0.01 0.18 0.12 -0.03 0.04 0.02 -0.14 -0.16 18 1 0.02 0.13 0.09 0.03 -0.01 0.00 -0.04 -0.40 0.10 19 1 -0.05 -0.01 0.07 0.10 -0.07 -0.03 -0.15 -0.07 -0.04 20 1 0.12 -0.06 0.12 -0.01 -0.13 0.02 -0.07 -0.04 0.15 21 1 -0.05 -0.10 0.06 -0.12 -0.17 -0.07 -0.08 -0.13 -0.02 22 1 0.23 -0.12 -0.25 -0.04 -0.11 -0.14 0.00 -0.09 -0.10 23 1 -0.05 0.15 -0.25 -0.03 0.14 -0.10 -0.07 0.06 -0.10 24 1 0.42 0.03 0.03 0.10 -0.01 0.07 -0.06 -0.02 0.04 25 1 0.14 -0.16 0.25 -0.08 -0.11 0.20 -0.03 -0.06 -0.03 26 1 0.06 0.19 0.01 0.01 0.50 0.13 0.17 0.25 0.11 27 1 -0.01 0.08 -0.19 -0.24 0.25 -0.36 -0.01 0.11 -0.16 10 11 12 A A A Frequencies -- 432.6722 490.9089 517.7172 Red. masses -- 2.5613 2.0478 3.6338 Frc consts -- 0.2825 0.2908 0.5738 IR Inten -- 1.1294 0.4343 7.0282 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.06 0.03 0.03 -0.05 -0.04 -0.15 -0.04 -0.12 2 6 0.04 0.06 0.03 0.11 0.06 -0.03 0.02 -0.02 -0.04 3 6 -0.09 0.08 0.03 -0.08 0.10 0.04 0.09 -0.02 -0.02 4 6 -0.08 -0.09 -0.02 -0.07 -0.03 -0.01 0.04 0.09 0.12 5 6 -0.06 0.04 -0.10 -0.04 -0.03 -0.01 -0.13 0.01 0.03 6 6 0.08 0.02 -0.05 0.01 -0.08 -0.02 -0.12 -0.05 0.01 7 1 0.05 -0.02 -0.06 0.07 -0.10 0.02 -0.07 0.02 0.01 8 6 0.10 0.09 0.03 -0.05 -0.06 0.02 0.09 0.00 0.03 9 6 0.11 -0.10 0.02 -0.07 0.09 -0.01 0.12 0.05 0.02 10 6 -0.09 -0.05 -0.04 0.03 0.06 -0.02 -0.05 0.07 -0.11 11 6 -0.08 -0.04 -0.06 -0.02 0.04 0.04 -0.10 -0.05 -0.08 12 8 -0.00 -0.04 0.05 0.09 -0.04 0.03 0.13 -0.10 0.13 13 1 -0.10 0.13 0.11 0.03 -0.03 -0.31 -0.08 0.25 -0.20 14 1 -0.26 -0.09 -0.09 0.32 0.09 0.05 -0.02 0.12 -0.11 15 1 0.18 -0.23 0.09 -0.16 0.19 -0.08 0.20 -0.06 0.09 16 1 0.02 -0.01 0.16 0.06 0.04 -0.13 0.08 0.17 0.15 17 1 -0.10 0.09 0.23 0.08 -0.08 -0.05 0.13 -0.04 0.13 18 1 0.21 0.32 0.03 -0.13 -0.16 0.00 0.16 0.04 0.05 19 1 -0.08 0.06 -0.08 -0.05 -0.06 -0.04 -0.27 0.03 0.07 20 1 0.07 -0.16 0.24 0.07 -0.08 0.12 -0.01 0.13 -0.04 21 1 -0.16 -0.35 -0.14 -0.15 -0.17 -0.06 0.11 0.21 0.16 22 1 -0.15 0.14 0.09 -0.20 0.24 0.19 0.23 -0.08 -0.12 23 1 -0.02 0.02 0.10 -0.01 -0.11 0.19 -0.09 0.04 -0.16 24 1 0.13 0.11 0.05 0.35 0.13 -0.03 0.14 -0.07 -0.09 25 1 0.05 -0.11 0.05 0.09 -0.15 0.16 -0.02 0.07 0.16 26 1 0.07 0.06 0.04 0.01 -0.18 -0.11 -0.07 0.06 -0.09 27 1 0.03 0.07 0.04 -0.01 -0.06 0.15 -0.23 -0.01 -0.20 13 14 15 A A A Frequencies -- 552.4901 618.9433 671.6628 Red. masses -- 2.3204 2.3234 3.4623 Frc consts -- 0.4173 0.5244 0.9203 IR Inten -- 2.2086 3.5408 1.2061 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.05 -0.08 -0.11 -0.02 -0.08 -0.06 -0.03 -0.03 2 6 0.02 0.03 -0.03 0.01 -0.01 -0.05 -0.01 0.01 0.03 3 6 -0.07 0.05 0.02 0.03 -0.01 -0.03 0.06 -0.01 0.01 4 6 -0.05 0.03 0.07 0.04 -0.00 -0.07 0.01 0.00 -0.02 5 6 0.04 -0.07 0.09 -0.00 0.13 -0.06 -0.04 0.08 -0.03 6 6 -0.05 -0.07 -0.07 -0.10 0.12 0.13 0.02 -0.10 -0.08 7 1 -0.03 -0.03 -0.07 -0.04 0.05 0.18 0.00 -0.07 -0.10 8 6 -0.00 0.01 -0.01 0.02 -0.03 0.07 0.02 -0.09 0.01 9 6 0.03 -0.05 -0.01 0.07 -0.06 0.02 0.03 -0.14 -0.02 10 6 0.04 -0.03 0.03 0.04 -0.05 0.05 -0.04 -0.01 0.05 11 6 0.15 0.01 -0.05 0.01 0.00 0.01 -0.09 0.28 0.21 12 8 0.02 0.11 -0.06 -0.05 0.02 -0.03 0.06 0.03 -0.10 13 1 0.07 -0.06 0.46 0.04 -0.00 0.08 -0.06 -0.02 -0.26 14 1 -0.36 -0.04 -0.08 0.02 -0.08 0.05 0.33 -0.31 0.22 15 1 0.10 -0.14 0.05 0.03 -0.03 -0.00 0.13 -0.23 0.06 16 1 -0.07 -0.01 0.09 0.08 -0.10 -0.02 0.01 -0.02 0.12 17 1 -0.07 -0.04 0.25 0.06 0.04 -0.23 -0.19 -0.12 0.32 18 1 0.09 0.24 -0.01 0.07 -0.36 0.15 0.14 0.25 -0.00 19 1 0.03 -0.03 0.12 0.10 0.10 -0.11 -0.06 0.04 -0.05 20 1 -0.02 0.03 -0.03 0.05 -0.04 0.28 -0.02 0.01 0.00 21 1 -0.13 0.13 0.14 0.01 -0.31 -0.22 0.10 -0.02 -0.06 22 1 -0.12 0.14 0.10 -0.09 0.11 0.10 0.12 -0.06 -0.05 23 1 -0.07 -0.08 0.09 0.13 -0.16 0.10 0.03 0.08 -0.05 24 1 0.26 0.06 -0.05 0.32 0.00 -0.10 -0.09 -0.02 0.02 25 1 -0.01 -0.10 0.21 -0.05 -0.08 0.28 -0.02 0.13 0.00 26 1 -0.13 -0.15 -0.13 -0.09 -0.14 -0.15 -0.06 0.05 0.02 27 1 -0.13 -0.06 0.06 0.01 -0.07 0.03 -0.17 0.00 -0.07 16 17 18 A A A Frequencies -- 747.2701 810.3521 817.3561 Red. masses -- 2.4195 1.6929 2.7075 Frc consts -- 0.7960 0.6550 1.0657 IR Inten -- 2.8063 0.1526 1.7480 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.02 -0.03 0.10 -0.05 -0.04 -0.07 -0.06 2 6 0.01 -0.02 0.03 -0.07 0.05 0.01 -0.09 -0.07 0.07 3 6 -0.04 0.03 0.05 -0.02 -0.04 0.03 -0.03 0.07 0.00 4 6 -0.02 0.08 0.10 -0.00 -0.09 0.00 0.05 0.11 0.01 5 6 -0.08 0.08 -0.13 0.05 -0.01 0.01 0.17 0.10 0.02 6 6 0.02 -0.04 -0.09 0.08 0.07 -0.06 0.08 -0.03 -0.11 7 1 0.04 -0.07 -0.07 0.10 0.02 -0.03 0.14 -0.01 -0.08 8 6 0.00 -0.04 0.04 0.00 -0.05 0.06 0.00 -0.10 0.06 9 6 0.02 -0.05 0.08 0.03 -0.03 0.04 -0.01 0.05 0.01 10 6 0.07 -0.06 0.14 -0.04 0.01 -0.02 -0.06 0.04 -0.10 11 6 0.02 -0.04 -0.13 -0.02 -0.00 -0.01 0.02 -0.07 0.06 12 8 0.00 0.05 -0.00 -0.00 -0.01 0.00 -0.07 -0.05 0.02 13 1 0.07 -0.12 -0.00 -0.05 0.05 -0.10 -0.06 0.05 -0.04 14 1 0.19 0.13 0.13 0.03 0.08 -0.01 -0.13 0.09 -0.13 15 1 -0.18 0.33 -0.14 -0.10 0.12 -0.07 -0.08 0.04 -0.02 16 1 0.21 -0.35 -0.31 0.25 -0.06 -0.11 0.22 0.18 0.01 17 1 0.04 -0.03 -0.01 -0.02 -0.03 -0.00 0.04 -0.14 0.19 18 1 -0.13 -0.05 -0.02 -0.06 -0.05 0.03 -0.07 0.05 0.00 19 1 -0.17 0.10 -0.09 0.01 0.07 0.07 0.45 0.18 0.01 20 1 0.01 0.07 0.18 -0.17 -0.01 -0.32 0.15 0.04 0.38 21 1 0.06 -0.03 0.01 0.16 0.23 0.13 -0.13 -0.20 -0.10 22 1 0.12 -0.12 -0.12 0.17 -0.09 -0.07 -0.17 0.02 0.02 23 1 -0.25 0.17 -0.14 -0.02 0.17 -0.07 0.05 0.08 0.05 24 1 -0.17 -0.07 0.03 0.22 -0.01 -0.08 -0.16 -0.06 0.09 25 1 0.03 0.06 -0.14 -0.11 -0.11 0.24 -0.08 0.01 0.02 26 1 -0.01 0.08 0.05 -0.19 -0.31 -0.23 -0.13 0.03 0.03 27 1 -0.07 0.00 -0.11 0.15 -0.01 0.37 -0.02 -0.06 -0.19 19 20 21 A A A Frequencies -- 852.9902 864.7148 882.3689 Red. masses -- 2.4280 1.5525 1.9075 Frc consts -- 1.0409 0.6839 0.8750 IR Inten -- 0.7718 3.1376 1.6473 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.10 0.10 0.02 0.02 -0.04 -0.03 -0.08 -0.05 2 6 0.16 0.08 -0.05 0.06 0.02 0.02 0.01 0.03 0.08 3 6 0.06 -0.15 -0.06 -0.02 -0.00 0.09 0.09 0.01 -0.03 4 6 -0.10 0.01 -0.00 -0.04 0.01 0.01 -0.06 -0.06 -0.09 5 6 0.04 0.07 0.01 -0.02 0.00 -0.07 -0.10 0.00 0.10 6 6 -0.06 -0.02 -0.07 -0.02 -0.02 -0.01 0.06 0.03 -0.06 7 1 -0.19 -0.02 -0.12 0.06 -0.16 0.06 0.23 0.14 -0.01 8 6 -0.04 -0.09 0.03 -0.04 0.02 0.05 -0.02 0.04 0.05 9 6 0.04 -0.01 0.02 0.01 0.04 -0.04 0.03 -0.02 0.05 10 6 0.01 0.04 -0.02 0.08 0.01 -0.05 0.05 -0.02 -0.04 11 6 0.01 -0.04 -0.01 0.01 0.01 0.07 -0.01 0.03 0.01 12 8 -0.02 -0.01 0.01 -0.01 -0.02 -0.00 0.02 0.00 -0.00 13 1 0.01 0.07 0.02 0.08 0.13 0.29 0.05 0.09 0.20 14 1 -0.04 0.13 -0.05 -0.25 -0.24 -0.09 -0.20 -0.03 -0.11 15 1 -0.01 0.08 -0.02 -0.04 -0.27 0.03 -0.25 0.02 -0.09 16 1 0.18 -0.00 -0.05 -0.08 0.18 0.14 0.19 -0.11 -0.12 17 1 -0.07 -0.13 0.19 0.15 0.02 -0.16 0.12 0.07 -0.18 18 1 -0.02 0.08 0.00 -0.11 -0.23 0.07 -0.28 -0.14 -0.03 19 1 0.14 0.14 0.04 0.11 -0.00 -0.11 -0.14 0.05 0.14 20 1 -0.28 0.04 0.14 -0.03 -0.00 0.03 -0.06 -0.06 -0.17 21 1 -0.16 -0.04 -0.01 0.09 -0.05 -0.06 -0.16 0.04 -0.00 22 1 -0.12 -0.08 0.05 0.17 -0.26 -0.16 -0.08 0.07 0.07 23 1 0.04 -0.39 0.03 -0.22 0.26 -0.15 0.29 -0.03 0.11 24 1 -0.10 0.03 -0.03 -0.10 -0.16 -0.07 -0.19 0.09 0.15 25 1 0.18 0.29 -0.24 0.08 0.12 -0.13 0.01 0.26 0.00 26 1 -0.16 0.00 0.09 -0.05 -0.12 -0.10 -0.07 0.13 0.09 27 1 -0.16 0.11 0.29 -0.01 0.00 0.16 -0.09 -0.04 -0.25 22 23 24 A A A Frequencies -- 898.3724 933.1139 970.3406 Red. masses -- 2.5607 1.6055 2.0818 Frc consts -- 1.2177 0.8236 1.1549 IR Inten -- 1.1119 1.8577 3.4273 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.01 0.01 -0.02 0.09 -0.04 0.08 0.03 2 6 0.01 0.07 -0.01 -0.04 -0.01 -0.07 0.07 -0.10 -0.03 3 6 0.02 -0.06 -0.00 -0.04 -0.00 -0.06 -0.06 0.05 -0.02 4 6 -0.05 -0.02 0.03 0.06 -0.02 0.09 0.09 0.03 -0.01 5 6 0.04 0.05 -0.03 0.03 0.03 -0.07 -0.00 -0.11 0.04 6 6 0.05 -0.07 -0.01 -0.00 -0.03 -0.05 -0.07 0.05 -0.06 7 1 0.02 -0.14 -0.00 -0.13 -0.18 -0.06 -0.16 0.04 -0.09 8 6 0.18 0.09 0.03 -0.04 0.03 0.04 0.05 0.05 0.06 9 6 -0.10 0.12 0.03 0.03 -0.03 0.01 0.04 -0.01 0.07 10 6 -0.11 -0.18 -0.03 0.04 0.02 -0.03 -0.07 -0.07 -0.04 11 6 0.03 0.01 0.02 -0.03 0.03 0.04 -0.02 0.06 0.03 12 8 -0.02 0.02 -0.02 -0.01 -0.02 -0.00 0.03 0.02 -0.02 13 1 -0.07 -0.50 -0.08 0.02 0.24 0.11 -0.07 -0.08 -0.08 14 1 0.03 -0.17 0.01 -0.12 -0.17 -0.03 0.01 -0.13 0.00 15 1 -0.11 0.09 0.03 -0.17 -0.13 -0.05 -0.15 0.06 -0.04 16 1 -0.13 0.11 0.03 0.10 -0.02 -0.02 0.23 -0.03 -0.06 17 1 0.52 0.03 -0.09 0.07 0.06 -0.17 0.22 0.05 -0.10 18 1 0.08 -0.14 0.02 -0.25 -0.13 -0.03 -0.12 -0.12 0.02 19 1 0.08 0.10 -0.00 0.04 0.16 0.02 -0.05 -0.05 0.10 20 1 -0.23 0.04 -0.03 -0.06 0.04 -0.13 0.45 -0.07 -0.03 21 1 0.03 0.08 0.06 0.19 0.18 0.15 -0.12 -0.04 0.01 22 1 0.08 -0.00 0.02 0.08 0.29 0.11 -0.25 -0.06 -0.04 23 1 -0.03 -0.09 -0.01 -0.08 -0.24 0.03 -0.10 -0.04 -0.00 24 1 0.09 0.09 -0.01 0.17 0.27 0.07 -0.16 -0.24 -0.08 25 1 -0.01 0.10 0.11 -0.04 -0.30 0.05 0.12 -0.08 -0.33 26 1 0.06 0.06 0.01 0.08 0.17 0.17 -0.27 -0.05 0.04 27 1 -0.23 0.04 -0.01 -0.07 0.03 -0.14 0.06 0.03 0.18 25 26 27 A A A Frequencies -- 985.6031 1008.1465 1029.4669 Red. masses -- 2.1794 1.9480 1.6612 Frc consts -- 1.2474 1.1665 1.0373 IR Inten -- 5.6098 4.7969 1.5804 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.04 -0.03 -0.00 0.10 0.02 -0.00 -0.03 0.05 2 6 0.04 0.05 0.02 -0.10 0.00 0.00 0.01 0.01 -0.07 3 6 -0.01 -0.04 0.01 0.04 -0.08 -0.06 -0.01 0.01 0.08 4 6 -0.05 0.04 0.05 0.05 0.12 0.01 0.01 -0.01 -0.08 5 6 0.14 -0.10 -0.03 -0.05 -0.02 0.02 -0.02 0.05 0.06 6 6 0.06 -0.02 0.06 0.10 -0.08 -0.01 -0.03 -0.05 0.04 7 1 0.11 -0.20 0.13 0.10 0.03 -0.04 -0.18 0.13 -0.07 8 6 -0.01 0.14 -0.03 0.02 0.02 -0.02 0.03 0.03 -0.07 9 6 0.03 -0.12 0.00 -0.04 0.01 0.01 -0.02 -0.04 0.09 10 6 -0.07 0.07 0.01 0.08 -0.01 0.00 0.00 0.01 -0.08 11 6 -0.02 0.01 -0.00 -0.06 0.03 -0.02 0.01 0.02 0.06 12 8 0.01 0.01 -0.01 0.01 -0.01 0.01 -0.00 -0.01 -0.00 13 1 -0.11 0.29 -0.24 0.07 0.12 0.17 0.01 0.04 0.09 14 1 0.11 0.14 0.04 -0.11 -0.15 -0.02 -0.17 0.28 -0.18 15 1 -0.04 -0.00 -0.06 -0.20 -0.10 -0.04 -0.20 0.21 -0.07 16 1 -0.04 -0.26 -0.10 -0.14 -0.10 -0.04 0.12 -0.24 -0.18 17 1 -0.11 0.26 -0.37 0.18 -0.05 0.05 0.00 0.00 0.06 18 1 -0.07 -0.12 -0.02 -0.17 0.09 -0.12 -0.11 0.19 -0.16 19 1 0.20 -0.17 -0.09 -0.22 -0.23 -0.08 0.16 -0.03 -0.04 20 1 -0.03 0.02 0.14 0.11 0.06 0.35 -0.00 -0.02 0.03 21 1 -0.17 -0.02 0.06 -0.12 -0.19 -0.10 0.18 -0.11 -0.18 22 1 -0.09 -0.14 -0.03 -0.19 -0.09 0.01 0.19 -0.12 -0.08 23 1 -0.14 -0.09 -0.03 0.12 -0.17 0.03 -0.09 0.23 -0.08 24 1 -0.06 -0.04 -0.01 0.14 -0.08 -0.10 0.17 -0.12 -0.18 25 1 0.02 0.29 0.07 -0.14 -0.01 0.24 -0.00 -0.15 0.03 26 1 0.03 0.01 -0.03 0.03 -0.16 -0.14 0.29 0.02 -0.02 27 1 -0.18 -0.01 -0.03 0.03 0.06 0.29 -0.24 0.04 0.02 28 29 30 A A A Frequencies -- 1054.9118 1057.4438 1087.4828 Red. masses -- 1.7925 1.7510 1.9564 Frc consts -- 1.1753 1.1536 1.3632 IR Inten -- 1.8317 1.5389 0.5417 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 -0.00 0.02 -0.02 0.00 -0.01 -0.00 -0.01 2 6 -0.05 -0.08 0.01 -0.03 0.03 -0.00 0.00 -0.01 -0.01 3 6 0.13 0.07 0.01 0.03 -0.03 0.01 0.04 0.01 0.01 4 6 -0.12 0.02 0.02 -0.04 0.05 0.03 -0.06 0.03 0.05 5 6 0.04 -0.01 -0.02 -0.01 -0.08 -0.04 -0.02 -0.11 -0.08 6 6 -0.10 -0.05 -0.02 -0.00 0.03 0.03 -0.01 0.12 -0.01 7 1 -0.33 -0.27 -0.07 -0.07 0.09 -0.02 -0.13 0.24 -0.10 8 6 0.00 0.03 0.01 -0.10 0.00 -0.03 0.12 -0.06 0.01 9 6 0.02 -0.02 0.02 0.12 0.08 0.05 -0.11 -0.05 0.03 10 6 -0.02 -0.01 -0.00 -0.04 -0.09 -0.04 0.03 0.06 -0.04 11 6 -0.02 0.01 -0.00 0.02 0.02 0.03 0.02 0.02 0.06 12 8 0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 -0.00 13 1 -0.03 0.08 -0.05 -0.02 -0.25 0.01 0.04 0.00 0.11 14 1 0.01 -0.00 0.00 0.00 -0.21 -0.00 -0.10 0.16 -0.09 15 1 -0.03 0.01 -0.02 0.12 0.18 0.02 -0.25 -0.04 -0.04 16 1 -0.02 -0.10 -0.04 0.48 0.28 0.04 -0.05 -0.11 -0.06 17 1 0.13 0.01 -0.03 -0.26 0.05 -0.04 0.14 -0.10 0.17 18 1 -0.03 -0.06 0.01 -0.26 0.15 -0.13 0.18 0.05 0.03 19 1 0.08 0.10 0.04 0.01 -0.27 -0.18 0.10 -0.27 -0.22 20 1 -0.23 0.05 0.08 -0.06 0.03 0.15 -0.04 0.02 0.05 21 1 -0.34 0.07 0.11 0.01 -0.08 -0.05 0.05 -0.04 -0.02 22 1 0.09 0.11 0.05 0.10 0.01 0.01 0.21 0.16 0.06 23 1 0.43 0.25 0.11 -0.09 -0.09 -0.03 -0.20 -0.19 -0.05 24 1 0.05 -0.21 -0.10 0.07 0.10 0.03 -0.02 0.16 0.11 25 1 -0.04 -0.11 0.03 -0.06 0.10 0.19 -0.02 0.14 0.09 26 1 0.15 -0.10 -0.11 0.12 0.01 -0.01 -0.19 0.06 0.09 27 1 0.31 -0.03 0.01 0.15 -0.04 -0.11 0.37 -0.07 -0.20 31 32 33 A A A Frequencies -- 1104.5899 1137.7360 1152.1969 Red. masses -- 1.8929 1.3049 1.3507 Frc consts -- 1.3607 0.9952 1.0565 IR Inten -- 0.7058 1.3436 5.5187 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.02 0.07 -0.00 0.03 -0.00 -0.02 -0.04 0.07 2 6 0.02 -0.11 -0.08 -0.02 -0.02 0.02 -0.01 0.00 -0.05 3 6 0.08 0.07 0.02 0.01 0.01 -0.04 0.02 0.01 0.02 4 6 -0.08 0.01 0.01 0.01 0.00 0.04 -0.02 -0.00 0.00 5 6 -0.01 -0.02 -0.02 -0.06 0.01 -0.05 -0.02 -0.01 -0.04 6 6 0.14 0.02 0.02 0.03 -0.02 -0.00 0.05 0.06 -0.02 7 1 0.27 0.06 0.07 0.05 -0.35 0.10 -0.18 0.04 -0.12 8 6 -0.02 -0.01 -0.00 -0.01 0.00 -0.02 0.04 -0.03 0.03 9 6 -0.00 0.02 -0.02 -0.01 -0.00 0.02 -0.04 -0.01 -0.03 10 6 0.01 0.01 0.01 0.03 -0.01 -0.06 0.00 0.05 0.03 11 6 0.01 -0.01 -0.01 0.01 0.03 0.08 0.04 -0.03 -0.00 12 8 -0.01 -0.00 0.01 -0.01 -0.03 -0.00 -0.01 -0.00 0.00 13 1 0.02 -0.08 0.02 0.08 -0.30 0.18 0.02 -0.07 -0.00 14 1 0.01 -0.00 0.01 -0.15 0.43 -0.20 0.06 -0.12 0.08 15 1 0.06 -0.01 0.02 0.24 0.27 0.04 -0.15 -0.18 -0.02 16 1 0.03 0.11 0.04 -0.01 -0.07 -0.04 0.19 0.24 0.08 17 1 -0.16 0.06 -0.08 -0.28 0.11 -0.14 -0.15 0.04 -0.07 18 1 0.00 0.02 0.00 0.24 -0.08 0.11 -0.03 0.02 -0.01 19 1 -0.03 -0.20 -0.14 -0.04 0.16 0.05 -0.08 0.21 0.13 20 1 -0.16 0.03 0.05 0.18 -0.02 -0.10 0.27 -0.06 -0.13 21 1 -0.03 -0.01 -0.02 -0.08 0.06 0.09 -0.27 0.06 0.11 22 1 0.29 0.23 0.05 -0.11 0.02 0.02 -0.16 -0.19 -0.06 23 1 0.15 0.15 0.03 -0.00 -0.13 0.02 -0.03 0.02 -0.02 24 1 0.04 -0.16 -0.12 -0.03 -0.06 -0.00 0.14 -0.26 -0.25 25 1 0.05 -0.34 -0.22 -0.03 0.07 0.04 -0.07 0.22 0.24 26 1 -0.33 0.08 0.17 -0.01 -0.04 -0.04 0.32 0.04 -0.00 27 1 -0.34 0.07 0.15 0.03 0.01 0.06 -0.12 0.01 -0.07 34 35 36 A A A Frequencies -- 1162.0662 1205.8470 1237.6309 Red. masses -- 2.4804 1.5628 1.8840 Frc consts -- 1.9735 1.3389 1.7003 IR Inten -- 15.1552 4.4942 14.8336 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.01 -0.04 0.03 -0.00 -0.06 -0.02 0.08 -0.04 2 6 0.07 -0.04 0.03 0.00 0.03 0.07 0.02 -0.08 0.05 3 6 -0.04 0.07 -0.03 -0.03 -0.02 -0.06 0.01 0.05 -0.04 4 6 0.00 -0.09 0.06 0.06 -0.00 0.06 -0.03 -0.03 -0.01 5 6 0.12 0.06 -0.10 -0.03 -0.02 -0.07 -0.06 0.09 0.03 6 6 0.04 0.02 0.15 -0.06 0.01 0.02 0.02 -0.10 0.07 7 1 -0.11 0.06 0.07 0.08 0.21 0.02 -0.12 -0.23 0.04 8 6 -0.00 -0.06 -0.10 0.06 0.01 -0.02 0.03 0.04 -0.04 9 6 -0.01 0.07 0.08 -0.04 -0.05 0.01 -0.00 -0.04 -0.02 10 6 0.08 -0.06 -0.03 -0.01 0.06 -0.01 -0.05 0.05 0.02 11 6 -0.10 0.05 -0.02 0.06 -0.02 0.05 0.11 -0.07 0.02 12 8 -0.01 -0.02 0.01 -0.01 -0.01 -0.00 -0.02 0.01 -0.00 13 1 0.06 0.16 0.15 0.02 -0.16 0.03 -0.04 -0.03 -0.10 14 1 -0.13 -0.29 -0.04 0.02 -0.01 0.01 0.09 0.02 0.07 15 1 -0.16 0.12 -0.01 -0.20 -0.10 -0.04 -0.20 -0.20 -0.06 16 1 -0.05 -0.12 -0.08 0.30 0.18 0.04 0.24 0.18 0.06 17 1 0.01 -0.15 0.25 -0.13 0.08 -0.07 0.04 0.03 -0.04 18 1 -0.09 0.32 -0.20 0.01 0.06 -0.05 -0.25 0.15 -0.19 19 1 -0.16 0.01 -0.05 -0.09 -0.07 -0.09 -0.05 -0.00 -0.03 20 1 -0.03 -0.05 -0.22 -0.30 0.08 0.13 0.08 -0.04 -0.13 21 1 -0.11 0.22 0.25 0.01 0.07 0.12 0.24 -0.01 -0.09 22 1 -0.22 0.02 -0.01 -0.20 -0.02 0.01 0.16 0.28 0.07 23 1 0.05 0.02 0.05 0.36 0.15 0.10 -0.24 -0.28 -0.04 24 1 -0.14 -0.21 -0.05 -0.08 0.02 0.07 -0.15 -0.06 0.09 25 1 0.07 0.23 -0.06 0.08 -0.26 -0.26 -0.00 0.22 0.06 26 1 -0.01 -0.05 -0.08 0.12 -0.07 -0.13 -0.08 -0.12 -0.12 27 1 0.04 -0.04 -0.01 -0.31 0.06 0.15 0.24 -0.01 0.10 37 38 39 A A A Frequencies -- 1255.1899 1278.9295 1284.3612 Red. masses -- 1.6570 1.2358 1.3655 Frc consts -- 1.5381 1.1910 1.3271 IR Inten -- 27.2114 1.3525 9.8505 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 0.03 0.02 -0.01 0.01 0.00 -0.02 2 6 -0.01 -0.00 -0.00 -0.03 -0.03 0.05 -0.02 0.02 -0.02 3 6 0.01 0.01 -0.02 0.03 0.01 -0.03 0.02 -0.04 0.05 4 6 0.01 -0.02 0.04 -0.04 0.00 0.03 -0.01 0.03 -0.03 5 6 -0.04 0.02 -0.07 -0.05 -0.03 -0.01 -0.01 0.01 -0.01 6 6 0.01 0.03 0.00 -0.03 0.01 -0.00 -0.00 0.01 0.02 7 1 0.15 0.23 0.01 0.23 0.17 0.07 0.08 -0.30 0.14 8 6 -0.07 0.00 0.02 -0.00 -0.02 -0.01 0.02 -0.02 -0.06 9 6 0.04 0.00 -0.03 -0.01 0.02 0.04 -0.04 0.02 0.07 10 6 -0.06 -0.06 -0.02 -0.00 -0.01 -0.01 -0.01 -0.01 -0.03 11 6 0.14 -0.04 0.10 -0.01 -0.01 -0.03 0.08 -0.04 0.03 12 8 -0.02 0.01 -0.02 0.02 0.03 -0.01 -0.01 0.01 -0.01 13 1 -0.12 0.40 -0.22 -0.02 0.17 -0.04 -0.07 0.43 -0.12 14 1 -0.01 0.28 -0.08 0.01 -0.25 0.04 -0.02 -0.36 0.04 15 1 0.19 0.05 0.02 -0.01 0.09 0.01 -0.13 0.14 0.00 16 1 -0.22 -0.14 -0.02 -0.06 -0.08 -0.03 0.08 -0.00 -0.03 17 1 0.40 -0.17 0.20 -0.07 -0.01 0.03 -0.17 0.02 -0.01 18 1 -0.16 0.00 -0.02 0.11 -0.00 0.04 0.24 0.04 0.02 19 1 -0.23 -0.11 -0.12 0.59 0.18 -0.03 -0.28 0.12 0.14 20 1 0.05 -0.02 -0.07 0.23 -0.05 -0.14 0.17 -0.02 0.00 21 1 -0.11 0.08 0.12 0.04 -0.00 -0.00 -0.22 -0.02 0.01 22 1 -0.12 -0.03 -0.01 0.11 0.16 0.05 0.08 -0.10 -0.01 23 1 0.03 -0.03 0.01 -0.09 -0.21 -0.01 -0.02 0.04 -0.02 24 1 0.03 -0.13 -0.09 -0.05 -0.09 0.02 0.03 0.25 0.11 25 1 -0.03 0.03 0.06 -0.02 -0.02 0.00 0.01 -0.19 -0.09 26 1 0.10 0.01 0.00 0.23 -0.05 -0.11 -0.21 0.03 0.07 27 1 -0.13 0.03 0.05 -0.29 0.07 0.20 0.04 -0.01 -0.02 40 41 42 A A A Frequencies -- 1301.2740 1328.7455 1343.1378 Red. masses -- 1.2420 1.2693 1.4186 Frc consts -- 1.2391 1.3203 1.5078 IR Inten -- 0.4485 3.6228 0.5591 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.03 -0.01 -0.00 0.04 0.04 -0.00 0.04 2 6 0.02 -0.02 0.02 0.00 0.03 -0.05 -0.03 0.00 0.01 3 6 -0.04 0.05 -0.05 -0.01 0.00 -0.01 0.02 0.03 0.01 4 6 0.02 -0.02 0.01 0.02 -0.02 0.05 0.01 -0.02 -0.03 5 6 -0.01 -0.00 0.04 -0.10 -0.00 -0.00 0.07 0.02 -0.01 6 6 0.02 0.01 -0.07 0.00 -0.02 0.02 -0.08 -0.02 -0.03 7 1 -0.10 -0.08 -0.10 0.24 -0.17 0.17 0.50 0.10 0.20 8 6 -0.00 -0.00 0.01 -0.01 0.01 -0.04 -0.05 0.04 -0.05 9 6 -0.04 0.02 0.04 0.01 -0.01 0.01 0.00 -0.05 0.03 10 6 0.00 -0.02 -0.02 -0.02 0.03 -0.01 -0.00 0.07 -0.02 11 6 0.03 -0.02 0.01 0.02 -0.02 -0.00 -0.01 0.00 -0.01 12 8 -0.00 0.01 -0.00 0.01 0.02 -0.01 -0.01 -0.02 0.01 13 1 -0.03 0.30 -0.05 -0.01 -0.08 -0.00 0.05 -0.28 0.08 14 1 -0.01 -0.22 0.02 0.04 -0.12 0.04 0.03 -0.17 0.04 15 1 0.04 0.17 0.03 -0.03 -0.00 -0.01 -0.03 0.03 -0.01 16 1 0.00 -0.01 -0.01 0.01 -0.05 -0.02 0.20 0.01 -0.02 17 1 -0.19 0.08 -0.09 0.11 -0.06 0.08 0.25 -0.09 0.13 18 1 0.31 -0.15 0.17 -0.05 0.07 -0.07 0.23 -0.09 0.09 19 1 -0.13 -0.20 -0.06 0.46 0.06 -0.10 -0.27 -0.04 0.04 20 1 -0.34 0.07 0.11 -0.07 0.01 -0.01 -0.11 0.01 0.02 21 1 0.38 -0.05 -0.12 0.12 0.03 0.05 -0.15 0.03 0.04 22 1 -0.10 0.11 0.01 -0.30 -0.21 -0.07 0.07 0.07 0.02 23 1 0.04 0.01 0.02 0.23 0.18 0.05 -0.27 -0.18 -0.07 24 1 0.01 -0.30 -0.17 0.12 -0.07 -0.15 0.07 -0.22 -0.15 25 1 -0.01 0.25 0.10 -0.02 0.08 0.06 -0.05 0.07 0.09 26 1 0.13 -0.01 -0.02 -0.30 0.11 0.20 -0.03 0.05 0.09 27 1 0.04 -0.01 -0.04 0.31 -0.06 -0.14 0.00 0.01 0.02 43 44 45 A A A Frequencies -- 1355.9019 1361.3485 1369.9444 Red. masses -- 1.3015 1.3685 1.3997 Frc consts -- 1.4097 1.4943 1.5477 IR Inten -- 1.2258 6.7936 3.3000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.01 0.02 -0.00 0.01 0.03 0.02 -0.00 2 6 0.01 -0.00 0.01 -0.01 0.02 0.00 -0.02 -0.00 -0.02 3 6 -0.01 0.03 0.01 0.01 0.01 0.00 0.03 0.03 0.03 4 6 0.06 0.01 -0.05 0.01 -0.01 -0.00 0.04 -0.05 -0.01 5 6 -0.03 -0.09 -0.04 0.01 0.00 0.01 -0.01 0.08 0.00 6 6 -0.00 -0.02 0.03 -0.04 -0.02 -0.01 -0.03 -0.11 -0.01 7 1 0.17 0.12 0.07 0.19 0.01 0.08 -0.04 0.44 -0.16 8 6 0.04 -0.03 0.02 0.00 -0.00 -0.04 0.05 0.00 0.06 9 6 0.01 0.03 -0.01 -0.00 0.04 -0.01 -0.01 0.01 0.00 10 6 -0.01 -0.02 -0.00 0.02 -0.13 0.07 0.00 0.01 -0.01 11 6 0.01 0.01 0.02 -0.04 0.03 -0.01 0.01 -0.01 -0.00 12 8 0.00 0.01 -0.01 0.01 0.01 -0.01 -0.00 0.00 0.00 13 1 -0.02 0.05 -0.04 -0.04 0.33 -0.04 -0.00 0.04 -0.03 14 1 -0.02 0.04 -0.02 -0.01 0.52 -0.08 -0.03 -0.13 0.00 15 1 0.01 -0.02 0.00 -0.36 -0.34 -0.06 0.09 0.12 0.02 16 1 -0.17 -0.09 -0.02 0.26 0.28 0.07 -0.14 -0.06 -0.00 17 1 -0.16 0.05 -0.06 -0.11 0.04 -0.06 -0.36 0.19 -0.22 18 1 -0.23 0.12 -0.12 0.22 0.00 0.05 -0.08 -0.07 0.01 19 1 -0.02 0.50 0.36 0.11 -0.05 -0.06 0.10 -0.24 -0.25 20 1 -0.46 0.12 0.23 -0.03 0.00 -0.01 -0.04 -0.02 -0.03 21 1 -0.09 -0.03 -0.03 -0.06 0.02 0.04 -0.32 0.15 0.20 22 1 0.07 0.09 0.02 -0.02 -0.01 -0.00 -0.10 -0.14 -0.04 23 1 -0.19 -0.08 -0.05 -0.06 -0.05 -0.01 -0.18 -0.11 -0.03 24 1 -0.02 -0.10 -0.05 0.06 -0.10 -0.09 0.03 0.04 0.00 25 1 0.01 0.02 0.02 -0.01 0.00 0.01 -0.03 -0.01 0.05 26 1 0.03 0.00 -0.01 -0.09 0.03 0.07 -0.24 -0.02 0.06 27 1 0.15 -0.03 -0.03 0.06 -0.01 -0.02 0.09 0.00 -0.03 46 47 48 A A A Frequencies -- 1381.4425 1392.3235 1397.2505 Red. masses -- 1.3826 1.4721 1.4776 Frc consts -- 1.5546 1.6814 1.6997 IR Inten -- 1.3055 8.6947 1.1423 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.00 -0.02 -0.01 0.03 0.01 0.04 0.00 -0.01 2 6 0.00 -0.07 -0.05 0.03 -0.06 -0.04 -0.04 -0.01 -0.02 3 6 -0.07 -0.03 -0.01 -0.05 -0.02 0.01 0.09 0.06 -0.00 4 6 -0.01 0.02 0.01 0.03 0.00 -0.01 -0.10 0.00 0.04 5 6 0.02 -0.01 -0.02 -0.01 -0.01 -0.01 0.07 -0.03 -0.01 6 6 -0.04 -0.01 0.01 -0.00 -0.03 0.01 -0.05 -0.01 0.01 7 1 0.03 0.07 0.02 0.07 0.13 0.01 0.13 0.11 0.06 8 6 0.02 -0.02 0.00 0.00 0.04 0.01 0.05 -0.00 0.02 9 6 0.04 0.03 0.01 -0.12 -0.09 -0.03 -0.04 -0.02 -0.02 10 6 -0.02 0.01 -0.01 0.05 -0.03 0.02 0.02 -0.02 0.00 11 6 0.01 0.00 0.02 -0.03 0.01 -0.01 -0.01 0.01 -0.00 12 8 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 -0.00 -0.00 13 1 -0.01 -0.08 -0.00 0.02 0.25 -0.01 0.00 0.10 0.02 14 1 0.01 0.02 -0.01 -0.05 0.01 -0.02 -0.01 0.04 -0.02 15 1 -0.16 -0.12 -0.04 0.42 0.32 0.09 0.18 0.12 0.04 16 1 -0.14 -0.11 -0.03 0.38 0.32 0.08 0.07 0.09 0.02 17 1 -0.14 0.04 -0.05 0.21 -0.02 0.03 -0.07 0.05 -0.03 18 1 -0.03 0.03 -0.03 -0.07 -0.00 -0.02 -0.22 0.06 -0.10 19 1 -0.12 0.06 0.07 0.12 0.09 0.02 -0.20 0.13 0.17 20 1 0.09 -0.01 -0.00 -0.04 0.01 0.06 0.08 -0.04 -0.06 21 1 0.06 -0.02 -0.03 -0.14 0.05 0.07 0.55 -0.10 -0.21 22 1 0.16 0.19 0.06 0.14 0.07 0.01 -0.43 -0.27 -0.06 23 1 0.22 0.25 0.04 0.13 0.17 0.03 -0.07 -0.09 -0.03 24 1 0.02 0.05 0.02 -0.06 0.19 0.13 0.06 0.08 0.02 25 1 -0.10 0.47 0.33 -0.03 0.25 0.16 -0.04 -0.06 0.00 26 1 -0.34 0.09 0.18 0.03 -0.00 -0.02 -0.15 0.00 0.06 27 1 -0.31 0.08 0.19 0.04 0.01 0.07 -0.11 0.03 0.04 49 50 51 A A A Frequencies -- 1400.1976 1410.7644 1425.7513 Red. masses -- 1.4265 1.4327 1.4570 Frc consts -- 1.6478 1.6800 1.7450 IR Inten -- 0.8942 3.7813 3.9199 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 0.02 -0.07 0.02 0.04 -0.05 0.02 0.06 2 6 0.02 -0.10 -0.07 0.03 0.04 0.02 0.02 -0.04 -0.03 3 6 0.03 0.05 0.04 -0.05 -0.07 -0.03 -0.02 -0.00 0.01 4 6 0.00 -0.02 0.00 -0.07 0.04 0.03 0.00 -0.01 0.00 5 6 -0.01 -0.01 -0.02 0.04 0.01 -0.04 0.02 0.03 0.03 6 6 0.03 -0.04 -0.01 -0.01 -0.10 0.00 -0.09 0.06 -0.08 7 1 0.05 0.22 -0.07 0.21 0.45 -0.06 0.47 -0.30 0.27 8 6 -0.06 0.02 -0.03 -0.00 0.02 0.01 0.08 -0.05 0.03 9 6 0.05 0.02 0.03 0.01 0.01 0.01 -0.00 0.02 -0.01 10 6 -0.02 0.01 -0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 11 6 0.01 -0.00 0.01 0.01 -0.01 0.01 -0.00 0.00 -0.00 12 8 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 13 1 -0.01 -0.08 0.03 -0.00 -0.00 0.01 -0.00 -0.00 -0.04 14 1 0.05 0.01 0.02 0.01 -0.01 -0.00 -0.04 0.01 -0.01 15 1 -0.23 -0.14 -0.05 -0.04 0.00 -0.01 0.03 -0.06 0.02 16 1 -0.03 -0.06 -0.01 -0.03 -0.01 0.01 -0.11 -0.08 -0.05 17 1 0.04 -0.03 0.04 -0.13 0.07 -0.06 -0.20 0.05 -0.05 18 1 0.32 -0.14 0.16 0.07 -0.10 0.06 -0.29 0.13 -0.16 19 1 0.02 0.10 0.05 -0.14 0.14 0.10 -0.08 -0.29 -0.17 20 1 -0.13 0.02 0.05 0.35 -0.06 -0.12 0.06 -0.02 -0.00 21 1 0.08 0.02 0.00 0.16 -0.06 -0.09 -0.04 0.05 0.05 22 1 -0.24 -0.25 -0.08 0.18 0.15 0.05 0.05 -0.02 -0.03 23 1 -0.00 0.07 0.01 0.27 0.17 0.06 0.08 0.06 0.04 24 1 -0.07 0.49 0.33 0.04 -0.10 -0.09 -0.05 0.15 0.11 25 1 -0.02 0.15 0.07 0.06 -0.04 -0.12 0.01 0.09 0.04 26 1 0.25 -0.10 -0.16 0.12 -0.02 -0.04 0.39 -0.08 -0.15 27 1 0.04 0.02 0.05 0.42 -0.09 -0.17 0.09 0.00 -0.05 52 53 54 A A A Frequencies -- 1494.8902 1511.3621 1515.4472 Red. masses -- 1.0891 1.0862 1.0923 Frc consts -- 1.4340 1.4619 1.4780 IR Inten -- 8.5147 1.5827 3.3179 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.02 -0.04 -0.02 -0.02 -0.03 2 6 0.00 0.00 -0.00 0.01 0.00 -0.02 -0.02 -0.01 0.01 3 6 -0.00 -0.00 0.00 0.03 -0.03 0.00 0.02 -0.02 -0.00 4 6 0.00 -0.00 -0.01 0.02 0.01 0.03 -0.02 -0.02 -0.04 5 6 -0.00 0.00 0.00 0.00 0.01 0.01 -0.00 0.00 -0.00 6 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 7 1 0.01 -0.01 0.01 0.00 -0.01 -0.01 -0.01 0.01 -0.01 8 6 0.00 -0.01 0.01 0.02 0.01 -0.01 -0.02 -0.03 0.03 9 6 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.01 0.01 0.00 10 6 -0.05 -0.02 -0.06 -0.00 -0.00 -0.00 0.00 0.01 0.00 11 6 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 12 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 1 -0.02 0.19 0.67 -0.00 0.02 0.05 0.00 -0.02 -0.06 14 1 0.66 0.08 0.14 0.05 0.01 0.01 -0.06 -0.02 -0.01 15 1 0.00 0.07 -0.02 -0.04 0.05 -0.03 0.06 -0.08 0.06 16 1 -0.05 0.02 0.04 -0.04 0.04 0.05 0.05 -0.07 -0.09 17 1 0.05 0.01 -0.12 -0.13 -0.01 0.18 0.16 0.03 -0.33 18 1 0.01 0.13 -0.01 -0.09 -0.20 -0.01 0.14 0.34 0.02 19 1 0.00 -0.01 -0.01 -0.00 -0.04 -0.02 -0.00 -0.01 -0.01 20 1 0.01 -0.01 0.02 -0.09 0.06 -0.27 0.14 -0.10 0.35 21 1 -0.03 0.02 0.02 -0.11 -0.24 -0.08 0.14 0.34 0.13 22 1 0.02 0.00 -0.00 -0.22 0.16 0.21 -0.13 0.11 0.14 23 1 -0.00 -0.01 0.01 -0.14 0.23 -0.21 -0.10 0.13 -0.14 24 1 -0.01 -0.00 0.00 -0.15 0.00 0.03 0.17 0.04 -0.00 25 1 -0.00 -0.00 0.01 -0.01 -0.10 0.12 0.01 0.08 -0.15 26 1 0.00 -0.01 -0.00 0.17 0.40 0.15 0.12 0.30 0.11 27 1 0.00 0.00 -0.01 0.17 -0.12 0.41 0.13 -0.09 0.29 55 56 57 A A A Frequencies -- 1519.5250 1524.7371 1530.5545 Red. masses -- 1.0822 1.0861 1.0971 Frc consts -- 1.4722 1.4877 1.5142 IR Inten -- 4.6923 3.5892 4.7620 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 -0.01 -0.01 -0.02 0.01 0.01 0.02 2 6 -0.03 -0.03 0.03 -0.02 -0.01 0.02 0.03 0.02 -0.02 3 6 0.03 -0.04 0.00 -0.02 0.02 0.00 0.02 -0.02 -0.00 4 6 0.01 -0.00 0.00 -0.01 -0.01 -0.03 -0.00 -0.00 0.00 5 6 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.00 0.01 -0.00 -0.01 0.00 -0.00 7 1 0.00 -0.02 0.01 0.00 -0.03 0.00 0.04 -0.01 0.02 8 6 0.01 0.01 -0.01 0.02 0.02 -0.02 -0.02 -0.03 0.02 9 6 0.00 -0.01 -0.00 0.04 -0.04 -0.01 0.04 -0.05 -0.01 10 6 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.01 0.00 0.01 11 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 12 8 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 13 1 -0.00 0.01 0.02 0.01 -0.00 0.01 0.01 -0.04 -0.09 14 1 0.02 0.01 0.00 0.00 0.02 -0.01 -0.10 -0.01 -0.02 15 1 -0.01 0.04 -0.02 -0.24 0.34 -0.23 -0.24 0.36 -0.23 16 1 -0.02 0.03 0.04 -0.23 0.22 0.35 -0.23 0.21 0.36 17 1 -0.04 -0.01 0.11 -0.13 -0.03 0.25 0.16 0.01 -0.28 18 1 -0.07 -0.10 -0.02 -0.12 -0.26 -0.02 0.13 0.31 0.01 19 1 0.03 -0.00 -0.01 -0.00 0.01 0.00 0.01 -0.01 -0.01 20 1 -0.02 0.01 -0.05 0.08 -0.06 0.25 0.00 0.00 -0.03 21 1 -0.06 -0.04 0.00 0.08 0.24 0.09 0.00 -0.03 -0.01 22 1 -0.23 0.25 0.29 0.12 -0.10 -0.12 -0.12 0.10 0.12 23 1 -0.19 0.30 -0.27 0.07 -0.14 0.12 -0.07 0.14 -0.12 24 1 0.43 0.09 -0.00 0.22 0.03 -0.01 -0.27 -0.05 0.01 25 1 0.04 0.25 -0.36 0.01 0.12 -0.18 -0.01 -0.15 0.22 26 1 -0.07 -0.26 -0.11 0.06 0.16 0.06 -0.03 -0.15 -0.06 27 1 -0.11 0.07 -0.26 0.04 -0.05 0.17 -0.04 0.04 -0.15 58 59 60 A A A Frequencies -- 1536.7030 1807.2836 3002.8554 Red. masses -- 1.0951 11.1875 1.0817 Frc consts -- 1.5236 21.5296 5.7466 IR Inten -- 3.4020 188.8340 15.5672 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.02 2 6 0.03 0.03 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 6 0.02 -0.03 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 4 6 -0.03 -0.02 -0.04 -0.01 0.00 0.01 -0.00 0.00 -0.00 5 6 -0.01 -0.01 -0.00 -0.03 -0.04 0.01 0.00 -0.00 0.01 6 6 0.01 0.00 0.00 -0.02 -0.01 0.00 0.03 -0.02 -0.07 7 1 -0.00 -0.01 0.01 0.02 0.03 0.00 -0.37 0.23 0.83 8 6 0.02 0.02 -0.02 0.00 0.00 0.00 -0.00 0.00 0.01 9 6 -0.01 0.01 0.00 -0.00 -0.01 0.01 -0.00 0.00 0.00 10 6 -0.01 -0.00 -0.00 -0.02 -0.04 0.03 -0.00 0.00 0.00 11 6 0.00 0.00 -0.00 0.40 0.56 -0.32 0.00 -0.00 0.00 12 8 0.00 -0.00 0.00 -0.26 -0.37 0.21 -0.00 -0.00 0.00 13 1 -0.00 0.02 0.05 -0.03 0.21 -0.16 -0.00 -0.00 -0.00 14 1 0.05 0.02 0.01 0.01 -0.10 0.03 0.00 -0.00 -0.01 15 1 0.03 -0.09 0.05 0.01 0.05 -0.01 0.01 -0.01 -0.04 16 1 0.06 -0.04 -0.08 0.02 0.01 0.03 0.00 -0.01 0.01 17 1 -0.13 -0.02 0.27 0.01 0.00 -0.01 -0.01 -0.02 -0.00 18 1 -0.08 -0.30 0.00 -0.00 0.00 0.00 0.06 -0.03 -0.13 19 1 0.02 0.02 0.01 0.25 0.09 -0.01 -0.02 0.05 -0.08 20 1 0.15 -0.10 0.39 0.04 0.00 -0.03 0.00 0.01 -0.00 21 1 0.14 0.38 0.14 0.01 -0.02 -0.00 0.01 -0.02 0.04 22 1 -0.12 0.13 0.15 -0.01 0.00 0.00 -0.00 0.00 -0.00 23 1 -0.08 0.15 -0.15 0.02 0.01 0.01 0.00 -0.00 -0.00 24 1 -0.35 -0.08 0.00 -0.00 0.00 -0.00 0.01 -0.03 0.04 25 1 -0.02 -0.21 0.29 -0.00 -0.00 0.00 0.01 0.00 0.00 26 1 -0.06 -0.14 -0.05 -0.00 -0.01 -0.00 -0.06 0.12 -0.21 27 1 -0.05 0.04 -0.14 0.01 -0.00 -0.01 -0.03 -0.14 -0.01 61 62 63 A A A Frequencies -- 3022.7558 3025.9008 3027.1871 Red. masses -- 1.0702 1.0653 1.0687 Frc consts -- 5.7611 5.7467 5.7700 IR Inten -- 1.2011 29.7521 24.6697 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.01 0.03 -0.02 -0.00 -0.05 2 6 0.00 -0.00 0.00 -0.00 -0.01 0.01 0.01 -0.01 0.02 3 6 -0.00 0.01 -0.01 -0.03 0.04 -0.03 -0.02 0.03 -0.02 4 6 0.01 -0.00 0.02 0.00 -0.01 0.01 -0.00 -0.00 0.00 5 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 6 6 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.02 7 1 -0.00 0.00 0.00 0.06 -0.03 -0.12 -0.10 0.06 0.21 8 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 -0.01 9 6 -0.01 0.01 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 10 6 0.00 -0.02 -0.07 -0.00 0.00 0.01 0.00 0.00 0.00 11 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 12 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 13 1 0.21 0.02 -0.03 -0.04 -0.00 0.01 -0.01 -0.00 0.00 14 1 -0.25 0.17 0.83 0.05 -0.03 -0.15 0.01 -0.01 -0.04 15 1 0.11 -0.07 -0.25 -0.02 0.02 0.06 0.02 -0.01 -0.05 16 1 -0.00 -0.00 0.01 -0.00 0.01 -0.01 0.00 -0.01 0.01 17 1 0.00 0.02 0.00 0.00 0.00 0.00 -0.03 -0.10 -0.03 18 1 -0.03 0.01 0.06 -0.02 0.01 0.06 -0.04 0.02 0.10 19 1 0.01 -0.03 0.04 0.01 -0.03 0.04 -0.03 0.07 -0.10 20 1 -0.02 -0.07 -0.00 0.01 0.03 0.01 0.01 0.04 0.00 21 1 -0.06 0.12 -0.20 -0.04 0.07 -0.12 -0.01 0.01 -0.03 22 1 0.03 -0.07 0.10 0.19 -0.39 0.56 0.12 -0.25 0.36 23 1 0.01 -0.00 -0.01 0.14 -0.10 -0.25 0.08 -0.06 -0.14 24 1 -0.00 0.01 -0.02 -0.03 0.08 -0.13 -0.06 0.19 -0.29 25 1 0.00 0.00 0.00 0.03 0.00 0.01 -0.04 -0.01 -0.00 26 1 -0.01 0.03 -0.04 -0.12 0.23 -0.38 0.17 -0.32 0.54 27 1 -0.01 -0.04 -0.00 -0.07 -0.29 -0.03 0.08 0.32 0.03 64 65 66 A A A Frequencies -- 3031.5794 3035.3889 3036.2992 Red. masses -- 1.0622 1.0626 1.0645 Frc consts -- 5.7515 5.7681 5.7819 IR Inten -- 10.4907 37.9508 27.7660 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.00 0.01 0.00 0.00 0.01 -0.00 2 6 0.02 0.03 -0.04 -0.01 -0.01 0.01 -0.01 -0.01 0.02 3 6 -0.02 0.02 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 4 6 -0.00 -0.00 -0.01 -0.02 -0.00 -0.04 -0.01 -0.00 -0.02 5 6 0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 6 6 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 7 1 0.02 -0.01 -0.03 0.04 -0.03 -0.09 0.01 -0.01 -0.02 8 6 -0.02 -0.01 0.02 -0.02 -0.03 0.01 -0.01 -0.00 0.02 9 6 0.00 -0.00 -0.01 -0.02 0.03 0.02 0.03 -0.03 -0.03 10 6 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.01 -0.02 11 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 12 8 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 13 1 0.03 0.00 -0.00 -0.03 -0.00 0.00 0.14 0.01 -0.01 14 1 -0.02 0.02 0.07 -0.01 0.00 0.02 -0.08 0.06 0.27 15 1 -0.04 0.03 0.09 0.18 -0.11 -0.41 -0.26 0.17 0.60 16 1 0.00 -0.00 0.00 0.11 -0.19 0.21 -0.12 0.21 -0.24 17 1 0.04 0.18 0.05 0.09 0.35 0.10 0.02 0.07 0.03 18 1 0.14 -0.07 -0.33 0.10 -0.05 -0.24 0.12 -0.06 -0.29 19 1 -0.01 0.04 -0.05 -0.03 0.08 -0.11 -0.02 0.06 -0.09 20 1 0.02 0.09 0.01 0.06 0.25 0.02 0.03 0.13 0.01 21 1 0.03 -0.05 0.08 0.13 -0.25 0.44 0.07 -0.13 0.23 22 1 0.06 -0.13 0.19 0.00 -0.01 0.01 0.00 -0.00 0.00 23 1 0.14 -0.10 -0.24 0.03 -0.03 -0.06 -0.01 0.00 0.01 24 1 0.12 -0.34 0.53 -0.05 0.12 -0.20 -0.05 0.15 -0.23 25 1 -0.41 -0.01 -0.09 0.14 0.00 0.03 0.17 0.01 0.04 26 1 0.02 -0.04 0.06 -0.00 0.01 -0.00 0.01 -0.01 0.03 27 1 0.06 0.23 0.02 -0.03 -0.12 -0.01 -0.02 -0.08 -0.01 67 68 69 A A A Frequencies -- 3042.1316 3053.0978 3064.3554 Red. masses -- 1.0634 1.0829 1.0981 Frc consts -- 5.7982 5.9471 6.0755 IR Inten -- 12.0003 21.6219 35.2105 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.01 -0.00 -0.01 -0.00 -0.01 -0.08 0.02 2 6 -0.01 -0.01 0.01 0.00 -0.00 0.00 -0.03 -0.00 -0.00 3 6 0.01 -0.00 -0.01 -0.00 0.00 0.01 0.00 0.00 -0.02 4 6 0.02 0.01 0.04 -0.01 -0.02 -0.01 0.00 0.00 -0.00 5 6 -0.00 0.01 -0.01 -0.02 0.04 -0.06 0.00 -0.00 0.00 6 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 7 1 -0.01 0.00 0.01 -0.04 0.03 0.09 0.01 -0.01 -0.03 8 6 -0.03 -0.03 0.02 -0.00 0.00 0.01 -0.00 0.01 0.01 9 6 -0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 0.01 -0.00 10 6 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 12 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 13 1 -0.04 -0.00 0.00 0.02 0.00 -0.00 -0.00 0.00 -0.00 14 1 0.03 -0.02 -0.11 -0.00 0.00 0.01 -0.00 0.00 0.01 15 1 -0.02 0.01 0.04 -0.01 0.00 0.01 0.01 -0.00 -0.01 16 1 0.05 -0.09 0.10 0.00 -0.00 0.00 0.03 -0.06 0.06 17 1 0.12 0.47 0.14 -0.01 -0.03 -0.01 -0.03 -0.08 -0.02 18 1 0.18 -0.09 -0.44 0.03 -0.01 -0.06 0.05 -0.02 -0.13 19 1 0.03 -0.08 0.12 0.19 -0.51 0.74 -0.01 0.03 -0.04 20 1 -0.07 -0.30 -0.02 0.08 0.30 0.03 -0.00 -0.01 -0.00 21 1 -0.13 0.25 -0.43 0.02 -0.05 0.09 0.00 -0.00 0.00 22 1 0.01 -0.02 0.02 -0.00 0.01 -0.01 0.03 -0.06 0.08 23 1 -0.09 0.07 0.15 0.04 -0.03 -0.06 -0.08 0.06 0.13 24 1 -0.03 0.07 -0.11 -0.01 0.03 -0.05 -0.01 0.03 -0.05 25 1 0.09 0.00 0.02 0.00 -0.00 0.00 0.33 0.02 0.06 26 1 0.04 -0.07 0.13 0.02 -0.02 0.04 -0.12 0.20 -0.36 27 1 -0.01 -0.04 -0.01 0.02 0.09 0.01 0.20 0.75 0.10 70 71 72 A A A Frequencies -- 3072.1372 3073.8213 3077.7049 Red. masses -- 1.0945 1.0986 1.1019 Frc consts -- 6.0864 6.1155 6.1495 IR Inten -- 79.5494 51.9082 32.4254 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.01 -0.00 -0.02 0.00 -0.00 0.02 -0.01 2 6 -0.05 0.00 -0.02 -0.01 -0.00 0.00 -0.05 0.02 -0.04 3 6 -0.02 0.01 0.06 -0.01 0.00 0.03 0.01 0.00 -0.04 4 6 0.01 0.01 0.01 0.00 -0.00 0.00 -0.01 -0.04 0.00 5 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 6 6 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 7 1 0.01 -0.01 -0.02 -0.04 0.02 0.09 -0.01 0.00 0.01 8 6 0.00 0.02 0.02 -0.00 -0.05 -0.04 0.00 -0.01 -0.01 9 6 -0.00 0.01 -0.01 0.01 -0.02 0.03 0.00 -0.01 0.02 10 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 12 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 13 1 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.02 -0.00 0.00 14 1 -0.00 0.00 0.01 0.01 -0.01 -0.04 0.01 -0.01 -0.03 15 1 -0.01 0.01 0.01 0.01 -0.01 -0.03 0.03 -0.02 -0.06 16 1 0.06 -0.10 0.11 -0.16 0.27 -0.29 -0.07 0.12 -0.13 17 1 -0.06 -0.23 -0.06 0.16 0.59 0.16 0.02 0.06 0.01 18 1 0.06 -0.03 -0.15 -0.17 0.07 0.38 -0.02 0.01 0.06 19 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.03 -0.05 20 1 -0.05 -0.19 -0.02 0.00 0.02 0.00 0.11 0.42 0.05 21 1 -0.02 0.04 -0.07 -0.02 0.03 -0.05 -0.03 0.05 -0.10 22 1 -0.06 0.11 -0.15 -0.05 0.10 -0.13 0.07 -0.14 0.19 23 1 0.31 -0.24 -0.52 0.17 -0.13 -0.28 -0.17 0.13 0.28 24 1 0.02 -0.08 0.13 -0.00 0.01 -0.02 0.07 -0.24 0.37 25 1 0.56 0.03 0.10 0.11 0.01 0.02 0.53 0.03 0.09 26 1 0.04 -0.07 0.12 -0.02 0.04 -0.07 0.06 -0.10 0.18 27 1 -0.02 -0.07 -0.01 0.05 0.20 0.03 -0.03 -0.13 -0.02 73 74 75 A A A Frequencies -- 3082.5275 3088.0219 3116.5226 Red. masses -- 1.1021 1.1030 1.0943 Frc consts -- 6.1703 6.1973 6.2620 IR Inten -- 24.8961 96.9749 22.7013 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 2 6 0.00 -0.00 0.00 0.02 -0.01 0.02 0.00 -0.00 0.00 3 6 0.00 -0.00 0.01 -0.00 -0.01 0.03 0.00 -0.00 0.00 4 6 -0.00 -0.04 0.01 -0.00 -0.06 0.03 0.00 -0.00 0.00 5 6 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.00 0.00 6 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 7 1 -0.02 0.01 0.04 0.02 -0.02 -0.06 0.00 -0.00 -0.01 8 6 0.01 -0.02 -0.03 -0.01 0.02 0.03 0.00 0.00 0.00 9 6 -0.01 0.03 -0.07 0.00 -0.01 0.03 -0.00 0.00 0.01 10 6 -0.00 -0.00 -0.01 0.01 0.00 0.00 -0.09 -0.00 0.02 11 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 13 1 0.05 0.01 -0.00 -0.08 -0.01 0.00 0.95 0.11 -0.05 14 1 -0.02 0.02 0.08 0.02 -0.02 -0.06 0.06 -0.05 -0.23 15 1 -0.16 0.11 0.36 0.08 -0.05 -0.18 0.03 -0.02 -0.08 16 1 0.25 -0.43 0.46 -0.10 0.16 -0.17 0.00 -0.00 0.00 17 1 0.04 0.16 0.04 -0.05 -0.18 -0.05 -0.00 -0.02 -0.00 18 1 -0.12 0.05 0.26 0.12 -0.05 -0.28 0.01 -0.00 -0.02 19 1 -0.02 0.06 -0.09 -0.04 0.10 -0.15 -0.00 0.01 -0.01 20 1 0.10 0.39 0.04 0.15 0.54 0.06 0.01 0.02 0.00 21 1 -0.06 0.10 -0.18 -0.12 0.21 -0.38 -0.01 0.01 -0.02 22 1 -0.03 0.06 -0.09 -0.07 0.14 -0.20 -0.00 0.00 -0.01 23 1 0.03 -0.02 -0.05 0.09 -0.07 -0.15 0.00 -0.00 -0.00 24 1 -0.00 0.01 -0.01 -0.03 0.12 -0.18 -0.00 0.00 -0.00 25 1 -0.03 -0.00 -0.00 -0.17 -0.01 -0.03 -0.01 -0.00 -0.00 26 1 -0.01 0.01 -0.02 -0.02 0.04 -0.07 -0.00 0.00 -0.00 27 1 0.01 0.02 0.00 0.01 0.03 0.00 -0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Molecular mass: 152.12012 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1052.396212 1923.031206 2475.842450 X 0.998888 -0.045630 0.011830 Y 0.045396 0.998781 0.019370 Z -0.012699 -0.018812 0.999742 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08230 0.04504 0.03498 Rotational constants (GHZ): 1.71489 0.93849 0.72894 Zero-point vibrational energy 646603.4 (Joules/Mol) 154.54192 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.85 189.12 231.54 288.67 395.09 (Kelvin) 423.73 473.87 529.17 585.68 622.52 706.31 744.88 794.91 890.52 966.37 1075.16 1165.92 1175.99 1227.26 1244.13 1269.53 1292.56 1342.54 1396.10 1418.06 1450.50 1481.17 1517.78 1521.43 1564.65 1589.26 1636.95 1657.75 1671.95 1734.94 1780.67 1805.94 1840.09 1847.91 1872.24 1911.77 1932.48 1950.84 1958.68 1971.04 1987.59 2003.24 2010.33 2014.57 2029.78 2051.34 2150.81 2174.51 2180.39 2186.26 2193.76 2202.13 2210.97 2600.28 4320.44 4349.07 4353.60 4355.45 4361.77 4367.25 4368.56 4376.95 4392.73 4408.92 4420.12 4422.54 4428.13 4435.07 4442.97 4483.98 Zero-point correction= 0.246278 (Hartree/Particle) Thermal correction to Energy= 0.255903 Thermal correction to Enthalpy= 0.256847 Thermal correction to Gibbs Free Energy= 0.211688 Sum of electronic and zero-point Energies= -465.693707 Sum of electronic and thermal Energies= -465.684082 Sum of electronic and thermal Enthalpies= -465.683138 Sum of electronic and thermal Free Energies= -465.728297 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 160.581 39.317 95.046 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.995 Vibrational 158.804 33.355 24.083 Vibration 1 0.599 1.966 4.056 Vibration 2 0.612 1.922 2.925 Vibration 3 0.622 1.890 2.539 Vibration 4 0.638 1.839 2.127 Vibration 5 0.677 1.720 1.567 Vibration 6 0.689 1.684 1.448 Vibration 7 0.712 1.617 1.263 Vibration 8 0.740 1.538 1.089 Vibration 9 0.772 1.455 0.937 Vibration 10 0.794 1.399 0.850 Vibration 11 0.847 1.270 0.681 Vibration 12 0.873 1.211 0.615 Vibration 13 0.908 1.134 0.539 Vibration 14 0.979 0.992 0.418 Q Log10(Q) Ln(Q) Total Bot 0.427085D-97 -97.369486 -224.201527 Total V=0 0.813837D+16 15.910538 36.635367 Vib (Bot) 0.722754-111 -111.141010 -255.911632 Vib (Bot) 1 0.280202D+01 0.447472 1.030342 Vib (Bot) 2 0.155037D+01 0.190435 0.438493 Vib (Bot) 3 0.125591D+01 0.098957 0.227857 Vib (Bot) 4 0.993592D+00 -0.002792 -0.006429 Vib (Bot) 5 0.702117D+00 -0.153590 -0.353655 Vib (Bot) 6 0.647728D+00 -0.188607 -0.434284 Vib (Bot) 7 0.567530D+00 -0.246011 -0.566461 Vib (Bot) 8 0.495746D+00 -0.304741 -0.701691 Vib (Bot) 9 0.435579D+00 -0.360933 -0.831080 Vib (Bot) 10 0.401862D+00 -0.395923 -0.911646 Vib (Bot) 11 0.337484D+00 -0.471746 -1.086236 Vib (Bot) 12 0.312432D+00 -0.505245 -1.163370 Vib (Bot) 13 0.283366D+00 -0.547652 -1.261016 Vib (Bot) 14 0.236538D+00 -0.626099 -1.441647 Vib (V=0) 0.137725D+03 2.139014 4.925261 Vib (V=0) 1 0.334628D+01 0.524563 1.207851 Vib (V=0) 2 0.212900D+01 0.328176 0.755653 Vib (V=0) 3 0.185178D+01 0.267588 0.616145 Vib (V=0) 4 0.161231D+01 0.207448 0.477666 Vib (V=0) 5 0.136196D+01 0.134163 0.308922 Vib (V=0) 6 0.131826D+01 0.120002 0.276314 Vib (V=0) 7 0.125637D+01 0.099116 0.228224 Vib (V=0) 8 0.120411D+01 0.080664 0.185737 Vib (V=0) 9 0.116312D+01 0.065625 0.151106 Vib (V=0) 10 0.114148D+01 0.057467 0.132323 Vib (V=0) 11 0.110324D+01 0.042669 0.098249 Vib (V=0) 12 0.108959D+01 0.037262 0.085799 Vib (V=0) 13 0.107471D+01 0.031293 0.072055 Vib (V=0) 14 0.105313D+01 0.022481 0.051764 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737452D+08 7.867734 18.116127 Rotational 0.801290D+06 5.903790 13.593979 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005961 0.000008629 -0.000002009 2 6 0.000005597 0.000006555 0.000001285 3 6 -0.000008385 0.000004319 -0.000001562 4 6 -0.000006719 -0.000011671 -0.000034006 5 6 0.000060597 -0.000002007 0.000072554 6 6 -0.000044298 0.000009530 -0.000020681 7 1 0.000003418 0.000000081 -0.000002452 8 6 0.000018752 -0.000002032 0.000007627 9 6 0.000002276 0.000006769 -0.000001948 10 6 -0.000010679 -0.000008374 -0.000023204 11 6 -0.000044765 -0.000002429 -0.000006485 12 8 0.000020967 -0.000000517 -0.000004854 13 1 0.000007643 -0.000004945 0.000004973 14 1 0.000004562 0.000001442 0.000009983 15 1 0.000001585 -0.000000879 -0.000000229 16 1 0.000001234 -0.000001307 0.000002878 17 1 -0.000002390 -0.000005547 -0.000003735 18 1 -0.000002458 -0.000000196 0.000003489 19 1 -0.000006678 0.000003711 -0.000009742 20 1 0.000001189 -0.000003473 0.000006797 21 1 -0.000000202 0.000006133 -0.000004400 22 1 0.000002901 -0.000001414 -0.000001412 23 1 -0.000002832 0.000000510 0.000000149 24 1 -0.000003311 0.000002556 0.000002142 25 1 -0.000001324 -0.000002376 0.000002045 26 1 -0.000000665 -0.000002891 -0.000000822 27 1 -0.000001975 -0.000000177 0.000003619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072554 RMS 0.000014669 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030384 RMS 0.000004964 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 --- 0.00209 0.00405 0.00439 0.00503 0.00625 Eigenvalues --- 0.01059 0.01647 0.01802 0.02046 0.03367 Eigenvalues --- 0.03659 0.03814 0.03908 0.03969 0.04030 Eigenvalues --- 0.04039 0.04047 0.04116 0.04299 0.04459 Eigenvalues --- 0.04558 0.04653 0.04746 0.05236 0.05390 Eigenvalues --- 0.05809 0.06029 0.06352 0.06422 0.06905 Eigenvalues --- 0.07189 0.07294 0.07483 0.07655 0.07986 Eigenvalues --- 0.08153 0.08268 0.10001 0.10170 0.10442 Eigenvalues --- 0.11887 0.13433 0.16817 0.18946 0.19671 Eigenvalues --- 0.19972 0.20299 0.21960 0.22801 0.23902 Eigenvalues --- 0.24502 0.25544 0.26096 0.27075 0.27343 Eigenvalues --- 0.27802 0.28836 0.29288 0.32182 0.32516 Eigenvalues --- 0.32603 0.32682 0.32737 0.32802 0.32834 Eigenvalues --- 0.33041 0.33257 0.33427 0.33486 0.33593 Eigenvalues --- 0.33741 0.33873 0.34006 0.34447 0.85542 Angle between quadratic step and forces= 65.65 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00022244 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90416 -0.00000 0.00000 0.00001 0.00001 2.90417 R2 2.91589 -0.00001 0.00000 -0.00004 -0.00004 2.91585 R3 2.07792 0.00000 0.00000 0.00001 0.00001 2.07793 R4 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 R5 2.90141 -0.00001 0.00000 -0.00003 -0.00003 2.90138 R6 2.07693 0.00000 0.00000 0.00001 0.00001 2.07694 R7 2.07351 0.00000 0.00000 0.00001 0.00001 2.07352 R8 2.90195 -0.00000 0.00000 0.00001 0.00001 2.90196 R9 2.07820 0.00000 0.00000 0.00001 0.00001 2.07821 R10 2.07378 -0.00000 0.00000 -0.00000 -0.00000 2.07378 R11 2.93091 -0.00003 0.00000 -0.00020 -0.00020 2.93072 R12 2.07261 0.00000 0.00000 0.00002 0.00002 2.07262 R13 2.07582 0.00000 0.00000 0.00001 0.00001 2.07583 R14 2.93947 0.00003 0.00000 0.00022 0.00022 2.93969 R15 2.88812 -0.00001 0.00000 -0.00004 -0.00004 2.88807 R16 2.07406 -0.00000 0.00000 -0.00002 -0.00002 2.07404 R17 2.08023 0.00000 0.00000 0.00000 0.00000 2.08024 R18 2.91188 -0.00001 0.00000 -0.00005 -0.00005 2.91182 R19 2.90077 -0.00000 0.00000 0.00001 0.00001 2.90078 R20 2.07463 0.00000 0.00000 0.00002 0.00002 2.07465 R21 2.07559 0.00000 0.00000 0.00000 0.00000 2.07560 R22 2.91196 -0.00001 0.00000 -0.00003 -0.00003 2.91193 R23 2.07682 0.00000 0.00000 -0.00000 -0.00000 2.07681 R24 2.07244 -0.00000 0.00000 -0.00001 -0.00001 2.07244 R25 2.88136 -0.00001 0.00000 -0.00003 -0.00003 2.88133 R26 2.06732 -0.00000 0.00000 -0.00001 -0.00001 2.06731 R27 2.08018 0.00001 0.00000 0.00003 0.00003 2.08022 R28 2.30117 0.00002 0.00000 0.00003 0.00003 2.30121 A1 1.97943 -0.00000 0.00000 -0.00002 -0.00002 1.97941 A2 1.89408 0.00000 0.00000 0.00001 0.00001 1.89409 A3 1.92587 -0.00000 0.00000 -0.00004 -0.00004 1.92583 A4 1.89292 0.00000 0.00000 0.00002 0.00002 1.89293 A5 1.91096 0.00000 0.00000 0.00004 0.00004 1.91100 A6 1.85613 -0.00000 0.00000 -0.00000 -0.00000 1.85613 A7 1.93940 0.00000 0.00000 0.00002 0.00002 1.93941 A8 1.92116 -0.00000 0.00000 0.00001 0.00001 1.92117 A9 1.91449 0.00000 0.00000 -0.00001 -0.00001 1.91447 A10 1.90871 0.00000 0.00000 0.00003 0.00003 1.90874 A11 1.92405 -0.00000 0.00000 -0.00003 -0.00003 1.92402 A12 1.85417 -0.00000 0.00000 -0.00001 -0.00001 1.85416 A13 1.94341 0.00000 0.00000 0.00007 0.00007 1.94347 A14 1.90778 0.00000 0.00000 0.00000 0.00000 1.90778 A15 1.92817 -0.00001 0.00000 -0.00002 -0.00002 1.92815 A16 1.90505 -0.00001 0.00000 -0.00006 -0.00006 1.90500 A17 1.91722 0.00000 0.00000 0.00000 0.00000 1.91722 A18 1.86020 0.00000 0.00000 0.00000 0.00000 1.86020 A19 1.94362 0.00000 0.00000 0.00002 0.00002 1.94365 A20 1.92877 -0.00000 0.00000 -0.00009 -0.00009 1.92868 A21 1.90384 0.00000 0.00000 0.00004 0.00004 1.90388 A22 1.90009 0.00000 0.00000 0.00010 0.00010 1.90019 A23 1.92599 -0.00000 0.00000 -0.00005 -0.00005 1.92594 A24 1.85976 0.00000 0.00000 -0.00003 -0.00003 1.85974 A25 1.95850 -0.00000 0.00000 -0.00004 -0.00004 1.95846 A26 1.92337 0.00001 0.00000 0.00026 0.00026 1.92363 A27 1.87279 0.00001 0.00000 0.00020 0.00020 1.87299 A28 1.95529 -0.00001 0.00000 -0.00030 -0.00030 1.95499 A29 1.89993 -0.00000 0.00000 -0.00009 -0.00009 1.89984 A30 1.84861 0.00000 0.00000 -0.00001 -0.00001 1.84860 A31 1.92818 -0.00000 0.00000 -0.00006 -0.00006 1.92811 A32 1.87277 0.00000 0.00000 0.00007 0.00007 1.87284 A33 1.98095 0.00000 0.00000 -0.00003 -0.00003 1.98092 A34 1.86688 0.00000 0.00000 -0.00005 -0.00005 1.86683 A35 1.95197 -0.00000 0.00000 0.00001 0.00001 1.95198 A36 1.85621 0.00000 0.00000 0.00006 0.00006 1.85627 A37 1.94260 0.00000 0.00000 0.00007 0.00007 1.94267 A38 1.90473 -0.00000 0.00000 -0.00008 -0.00008 1.90465 A39 1.93342 -0.00000 0.00000 0.00000 0.00000 1.93343 A40 1.91767 0.00000 0.00000 -0.00002 -0.00002 1.91765 A41 1.90873 0.00000 0.00000 0.00003 0.00003 1.90877 A42 1.85465 0.00000 0.00000 -0.00001 -0.00001 1.85464 A43 1.94612 -0.00000 0.00000 -0.00002 -0.00002 1.94610 A44 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90708 A45 1.93055 0.00000 0.00000 -0.00002 -0.00002 1.93053 A46 1.90486 -0.00000 0.00000 -0.00001 -0.00001 1.90485 A47 1.91434 0.00000 0.00000 0.00002 0.00002 1.91435 A48 1.85868 0.00000 0.00000 0.00003 0.00003 1.85871 A49 1.95669 0.00000 0.00000 0.00003 0.00003 1.95672 A50 1.96027 0.00000 0.00000 0.00008 0.00008 1.96035 A51 1.90161 0.00000 0.00000 0.00002 0.00002 1.90163 A52 1.88833 -0.00000 0.00000 -0.00007 -0.00007 1.88826 A53 1.88070 -0.00001 0.00000 -0.00005 -0.00005 1.88064 A54 1.87279 -0.00000 0.00000 -0.00002 -0.00002 1.87277 A55 2.03395 0.00000 0.00000 0.00004 0.00004 2.03399 A56 2.12136 0.00000 0.00000 0.00001 0.00001 2.12137 A57 2.12771 -0.00000 0.00000 -0.00005 -0.00005 2.12766 D1 -0.95259 -0.00000 0.00000 0.00001 0.00001 -0.95257 D2 1.16451 0.00000 0.00000 0.00007 0.00007 1.16458 D3 -3.08451 0.00000 0.00000 0.00005 0.00005 -3.08445 D4 1.15212 -0.00000 0.00000 0.00003 0.00003 1.15215 D5 -3.01397 0.00000 0.00000 0.00008 0.00008 -3.01388 D6 -0.97980 0.00000 0.00000 0.00007 0.00007 -0.97973 D7 -3.10374 -0.00000 0.00000 0.00001 0.00001 -3.10373 D8 -0.98664 -0.00000 0.00000 0.00006 0.00006 -0.98657 D9 1.04753 -0.00000 0.00000 0.00005 0.00005 1.04758 D10 0.91606 -0.00000 0.00000 0.00012 0.00012 0.91618 D11 2.94528 -0.00000 0.00000 0.00007 0.00007 2.94535 D12 -1.29247 0.00000 0.00000 0.00017 0.00017 -1.29230 D13 -1.18930 -0.00000 0.00000 0.00010 0.00010 -1.18920 D14 0.83992 -0.00000 0.00000 0.00005 0.00005 0.83997 D15 2.88534 0.00000 0.00000 0.00016 0.00016 2.88550 D16 3.07538 -0.00000 0.00000 0.00007 0.00007 3.07546 D17 -1.17858 -0.00000 0.00000 0.00003 0.00003 -1.17856 D18 0.86684 0.00000 0.00000 0.00013 0.00013 0.86698 D19 0.96877 -0.00000 0.00000 -0.00014 -0.00014 0.96864 D20 -1.13740 -0.00000 0.00000 -0.00012 -0.00012 -1.13751 D21 3.10419 -0.00000 0.00000 -0.00011 -0.00011 3.10408 D22 -1.15561 -0.00000 0.00000 -0.00018 -0.00018 -1.15579 D23 3.02141 -0.00000 0.00000 -0.00016 -0.00016 3.02125 D24 0.97981 -0.00000 0.00000 -0.00015 -0.00015 0.97966 D25 3.09513 -0.00000 0.00000 -0.00017 -0.00017 3.09496 D26 0.98896 -0.00000 0.00000 -0.00014 -0.00014 0.98882 D27 -1.05264 -0.00000 0.00000 -0.00013 -0.00013 -1.05277 D28 -0.97548 -0.00000 0.00000 0.00007 0.00007 -0.97541 D29 -3.08967 -0.00001 0.00000 -0.00001 -0.00001 -3.08968 D30 1.15444 -0.00000 0.00000 0.00005 0.00005 1.15449 D31 1.13229 0.00000 0.00000 0.00008 0.00008 1.13237 D32 -0.98190 -0.00000 0.00000 -0.00000 -0.00000 -0.98190 D33 -3.02097 -0.00000 0.00000 0.00006 0.00006 -3.02091 D34 -3.11720 0.00000 0.00000 0.00005 0.00005 -3.11714 D35 1.05180 -0.00000 0.00000 -0.00003 -0.00003 1.05177 D36 -0.98727 -0.00000 0.00000 0.00003 0.00003 -0.98724 D37 0.95239 0.00000 0.00000 0.00004 0.00004 0.95244 D38 -3.13884 -0.00001 0.00000 -0.00018 -0.00018 -3.13902 D39 -1.13382 -0.00000 0.00000 0.00005 0.00005 -1.13377 D40 3.08326 0.00000 0.00000 0.00001 0.00001 3.08327 D41 -1.00797 -0.00001 0.00000 -0.00021 -0.00021 -1.00818 D42 0.99704 -0.00000 0.00000 0.00003 0.00003 0.99707 D43 -1.16466 0.00000 0.00000 0.00001 0.00001 -1.16465 D44 1.02730 -0.00001 0.00000 -0.00021 -0.00021 1.02709 D45 3.03231 -0.00000 0.00000 0.00003 0.00003 3.03234 D46 -0.90892 -0.00000 0.00000 -0.00017 -0.00017 -0.90908 D47 -2.94180 -0.00000 0.00000 -0.00019 -0.00019 -2.94199 D48 1.31568 -0.00000 0.00000 -0.00024 -0.00024 1.31544 D49 -3.08332 -0.00000 0.00000 -0.00025 -0.00025 -3.08357 D50 1.16698 -0.00000 0.00000 -0.00027 -0.00027 1.16671 D51 -0.85872 -0.00001 0.00000 -0.00033 -0.00033 -0.85905 D52 1.16136 0.00000 0.00000 -0.00001 -0.00001 1.16136 D53 -0.87152 0.00000 0.00000 -0.00003 -0.00003 -0.87155 D54 -2.89723 0.00000 0.00000 -0.00008 -0.00008 -2.89731 D55 -1.40154 0.00001 0.00000 0.00051 0.00051 -1.40103 D56 1.72081 0.00000 0.00000 0.00057 0.00057 1.72138 D57 0.79223 0.00000 0.00000 0.00043 0.00043 0.79266 D58 -2.36861 -0.00000 0.00000 0.00049 0.00049 -2.36812 D59 2.86138 -0.00001 0.00000 0.00015 0.00015 2.86153 D60 -0.29946 -0.00001 0.00000 0.00021 0.00021 -0.29925 D61 -3.10537 0.00000 0.00000 0.00000 0.00000 -3.10537 D62 -0.98596 -0.00000 0.00000 -0.00003 -0.00003 -0.98600 D63 1.05012 -0.00000 0.00000 -0.00009 -0.00009 1.05003 D64 0.98187 0.00000 0.00000 0.00010 0.00010 0.98197 D65 3.10128 0.00000 0.00000 0.00006 0.00006 3.10134 D66 -1.14582 0.00000 0.00000 0.00000 0.00000 -1.14582 D67 -1.05031 0.00000 0.00000 0.00011 0.00011 -1.05020 D68 1.06910 0.00000 0.00000 0.00008 0.00008 1.06918 D69 3.10519 -0.00000 0.00000 0.00002 0.00002 3.10520 D70 -1.00344 0.00000 0.00000 0.00023 0.00023 -1.00322 D71 1.10375 -0.00000 0.00000 0.00021 0.00021 1.10396 D72 -3.13872 -0.00000 0.00000 0.00024 0.00024 -3.13848 D73 -3.11530 0.00000 0.00000 0.00030 0.00030 -3.11500 D74 -1.00810 0.00000 0.00000 0.00028 0.00028 -1.00782 D75 1.03262 0.00000 0.00000 0.00031 0.00031 1.03292 D76 1.13850 0.00000 0.00000 0.00030 0.00030 1.13881 D77 -3.03749 -0.00000 0.00000 0.00028 0.00028 -3.03720 D78 -0.99677 0.00000 0.00000 0.00031 0.00031 -0.99646 D79 0.90298 -0.00000 0.00000 -0.00016 -0.00016 0.90282 D80 3.03360 -0.00000 0.00000 -0.00017 -0.00017 3.03343 D81 -1.17711 -0.00000 0.00000 -0.00013 -0.00013 -1.17725 D82 -1.20551 -0.00000 0.00000 -0.00015 -0.00015 -1.20566 D83 0.92511 -0.00000 0.00000 -0.00016 -0.00016 0.92495 D84 2.99758 0.00000 0.00000 -0.00012 -0.00012 2.99746 D85 3.04755 -0.00000 0.00000 -0.00019 -0.00019 3.04736 D86 -1.10501 -0.00000 0.00000 -0.00020 -0.00020 -1.10521 D87 0.96746 0.00000 0.00000 -0.00016 -0.00016 0.96729 D88 -0.81609 -0.00000 0.00000 -0.00029 -0.00029 -0.81638 D89 2.34482 -0.00000 0.00000 -0.00035 -0.00035 2.34447 D90 -2.98724 -0.00001 0.00000 -0.00036 -0.00036 -2.98760 D91 0.17368 -0.00000 0.00000 -0.00042 -0.00042 0.17325 D92 1.27625 -0.00000 0.00000 -0.00028 -0.00028 1.27597 D93 -1.84602 0.00000 0.00000 -0.00034 -0.00034 -1.84636 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001505 0.001800 YES RMS Displacement 0.000222 0.001200 YES Predicted change in Energy=-2.731459D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5368 -DE/DX = 0.0 ! ! R2 R(1,6) 1.543 -DE/DX = 0.0 ! ! R3 R(1,26) 1.0996 -DE/DX = 0.0 ! ! R4 R(1,27) 1.0982 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5354 -DE/DX = 0.0 ! ! R6 R(2,24) 1.0991 -DE/DX = 0.0 ! ! R7 R(2,25) 1.0973 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5356 -DE/DX = 0.0 ! ! R9 R(3,22) 1.0997 -DE/DX = 0.0 ! ! R10 R(3,23) 1.0974 -DE/DX = 0.0 ! ! R11 R(4,5) 1.551 -DE/DX = 0.0 ! ! R12 R(4,20) 1.0968 -DE/DX = 0.0 ! ! R13 R(4,21) 1.0985 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5555 -DE/DX = 0.0 ! ! R15 R(5,11) 1.5283 -DE/DX = 0.0 ! ! R16 R(5,19) 1.0975 -DE/DX = 0.0 ! ! R17 R(6,7) 1.1008 -DE/DX = 0.0 ! ! R18 R(6,8) 1.5409 -DE/DX = 0.0 ! ! R19 R(8,9) 1.535 -DE/DX = 0.0 ! ! R20 R(8,17) 1.0978 -DE/DX = 0.0 ! ! R21 R(8,18) 1.0984 -DE/DX = 0.0 ! ! R22 R(9,10) 1.5409 -DE/DX = 0.0 ! ! R23 R(9,15) 1.099 -DE/DX = 0.0 ! ! R24 R(9,16) 1.0967 -DE/DX = 0.0 ! ! R25 R(10,11) 1.5247 -DE/DX = 0.0 ! ! R26 R(10,13) 1.094 -DE/DX = 0.0 ! ! R27 R(10,14) 1.1008 -DE/DX = 0.0 ! ! R28 R(11,12) 1.2177 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.4131 -DE/DX = 0.0 ! ! A2 A(2,1,26) 108.5228 -DE/DX = 0.0 ! ! A3 A(2,1,27) 110.3443 -DE/DX = 0.0 ! ! A4 A(6,1,26) 108.4561 -DE/DX = 0.0 ! ! A5 A(6,1,27) 109.4898 -DE/DX = 0.0 ! ! A6 A(26,1,27) 106.3486 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.1194 -DE/DX = 0.0 ! ! A8 A(1,2,24) 110.0746 -DE/DX = 0.0 ! ! A9 A(1,2,25) 109.6919 -DE/DX = 0.0 ! ! A10 A(3,2,24) 109.3609 -DE/DX = 0.0 ! ! A11 A(3,2,25) 110.24 -DE/DX = 0.0 ! ! A12 A(24,2,25) 106.2363 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.349 -DE/DX = 0.0 ! ! A14 A(2,3,22) 109.3075 -DE/DX = 0.0 ! ! A15 A(2,3,23) 110.476 -DE/DX = 0.0 ! ! A16 A(4,3,22) 109.1514 -DE/DX = 0.0 ! ! A17 A(4,3,23) 109.8486 -DE/DX = 0.0 ! ! A18 A(22,3,23) 106.5816 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.3615 -DE/DX = 0.0 ! ! A20 A(3,4,20) 110.5103 -DE/DX = 0.0 ! ! A21 A(3,4,21) 109.0823 -DE/DX = 0.0 ! ! A22 A(5,4,20) 108.8671 -DE/DX = 0.0 ! ! A23 A(5,4,21) 110.3513 -DE/DX = 0.0 ! ! A24 A(20,4,21) 106.5566 -DE/DX = 0.0 ! ! A25 A(4,5,6) 112.2138 -DE/DX = 0.0 ! ! A26 A(4,5,11) 110.2008 -DE/DX = 0.0 ! ! A27 A(4,5,19) 107.3028 -DE/DX = 0.0 ! ! A28 A(6,5,11) 112.0299 -DE/DX = 0.0 ! ! A29 A(6,5,19) 108.858 -DE/DX = 0.0 ! ! A30 A(11,5,19) 105.9175 -DE/DX = 0.0 ! ! A31 A(1,6,5) 110.4764 -DE/DX = 0.0 ! ! A32 A(1,6,7) 107.3018 -DE/DX = 0.0 ! ! A33 A(1,6,8) 113.4998 -DE/DX = 0.0 ! ! A34 A(5,6,7) 106.9643 -DE/DX = 0.0 ! ! A35 A(5,6,8) 111.8399 -DE/DX = 0.0 ! ! A36 A(7,6,8) 106.353 -DE/DX = 0.0 ! ! A37 A(6,8,9) 111.3028 -DE/DX = 0.0 ! ! A38 A(6,8,17) 109.1333 -DE/DX = 0.0 ! ! A39 A(6,8,18) 110.7768 -DE/DX = 0.0 ! ! A40 A(9,8,17) 109.8742 -DE/DX = 0.0 ! ! A41 A(9,8,18) 109.3623 -DE/DX = 0.0 ! ! A42 A(17,8,18) 106.2639 -DE/DX = 0.0 ! ! A43 A(8,9,10) 111.5042 -DE/DX = 0.0 ! ! A44 A(8,9,15) 109.2673 -DE/DX = 0.0 ! ! A45 A(8,9,16) 110.6123 -DE/DX = 0.0 ! ! A46 A(10,9,15) 109.1402 -DE/DX = 0.0 ! ! A47 A(10,9,16) 109.6834 -DE/DX = 0.0 ! ! A48 A(15,9,16) 106.4945 -DE/DX = 0.0 ! ! A49 A(9,10,11) 112.1101 -DE/DX = 0.0 ! ! A50 A(9,10,13) 112.3153 -DE/DX = 0.0 ! ! A51 A(9,10,14) 108.954 -DE/DX = 0.0 ! ! A52 A(11,10,13) 108.1934 -DE/DX = 0.0 ! ! A53 A(11,10,14) 107.756 -DE/DX = 0.0 ! ! A54 A(13,10,14) 107.303 -DE/DX = 0.0 ! ! A55 A(5,11,10) 116.537 -DE/DX = 0.0 ! ! A56 A(5,11,12) 121.5448 -DE/DX = 0.0 ! ! A57 A(10,11,12) 121.9086 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -54.5792 -DE/DX = 0.0 ! ! D2 D(6,1,2,24) 66.7216 -DE/DX = 0.0 ! ! D3 D(6,1,2,25) -176.7292 -DE/DX = 0.0 ! ! D4 D(26,1,2,3) 66.0117 -DE/DX = 0.0 ! ! D5 D(26,1,2,24) -172.6875 -DE/DX = 0.0 ! ! D6 D(26,1,2,25) -56.1383 -DE/DX = 0.0 ! ! D7 D(27,1,2,3) -177.831 -DE/DX = 0.0 ! ! D8 D(27,1,2,24) -56.5301 -DE/DX = 0.0 ! ! D9 D(27,1,2,25) 60.019 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 52.4865 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 168.7523 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -74.0533 -DE/DX = 0.0 ! ! D13 D(26,1,6,5) -68.142 -DE/DX = 0.0 ! ! D14 D(26,1,6,7) 48.1237 -DE/DX = 0.0 ! ! D15 D(26,1,6,8) 165.3181 -DE/DX = 0.0 ! ! D16 D(27,1,6,5) 176.2064 -DE/DX = 0.0 ! ! D17 D(27,1,6,7) -67.5279 -DE/DX = 0.0 ! ! D18 D(27,1,6,8) 49.6665 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 55.5067 -DE/DX = 0.0 ! ! D20 D(1,2,3,22) -65.1681 -DE/DX = 0.0 ! ! D21 D(1,2,3,23) 177.8568 -DE/DX = 0.0 ! ! D22 D(24,2,3,4) -66.2114 -DE/DX = 0.0 ! ! D23 D(24,2,3,22) 173.1138 -DE/DX = 0.0 ! ! D24 D(24,2,3,23) 56.1388 -DE/DX = 0.0 ! ! D25 D(25,2,3,4) 177.3379 -DE/DX = 0.0 ! ! D26 D(25,2,3,22) 56.6631 -DE/DX = 0.0 ! ! D27 D(25,2,3,23) -60.3119 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -55.8909 -DE/DX = 0.0 ! ! D29 D(2,3,4,20) -177.025 -DE/DX = 0.0 ! ! D30 D(2,3,4,21) 66.1447 -DE/DX = 0.0 ! ! D31 D(22,3,4,5) 64.8756 -DE/DX = 0.0 ! ! D32 D(22,3,4,20) -56.2585 -DE/DX = 0.0 ! ! D33 D(22,3,4,21) -173.0889 -DE/DX = 0.0 ! ! D34 D(23,3,4,5) -178.6022 -DE/DX = 0.0 ! ! D35 D(23,3,4,20) 60.2637 -DE/DX = 0.0 ! ! D36 D(23,3,4,21) -56.5666 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 54.5681 -DE/DX = 0.0 ! ! D38 D(3,4,5,11) -179.8422 -DE/DX = 0.0 ! ! D39 D(3,4,5,19) -64.9633 -DE/DX = 0.0 ! ! D40 D(20,4,5,6) 176.6576 -DE/DX = 0.0 ! ! D41 D(20,4,5,11) -57.7527 -DE/DX = 0.0 ! ! D42 D(20,4,5,19) 57.1261 -DE/DX = 0.0 ! ! D43 D(21,4,5,6) -66.73 -DE/DX = 0.0 ! ! D44 D(21,4,5,11) 58.8597 -DE/DX = 0.0 ! ! D45 D(21,4,5,19) 173.7385 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -52.0771 -DE/DX = 0.0 ! ! D47 D(4,5,6,7) -168.5526 -DE/DX = 0.0 ! ! D48 D(4,5,6,8) 75.383 -DE/DX = 0.0 ! ! D49 D(11,5,6,1) -176.6612 -DE/DX = 0.0 ! ! D50 D(11,5,6,7) 66.8633 -DE/DX = 0.0 ! ! D51 D(11,5,6,8) -49.2011 -DE/DX = 0.0 ! ! D52 D(19,5,6,1) 66.5412 -DE/DX = 0.0 ! ! D53 D(19,5,6,7) -49.9344 -DE/DX = 0.0 ! ! D54 D(19,5,6,8) -165.9988 -DE/DX = 0.0 ! ! D55 D(4,5,11,10) -80.3024 -DE/DX = 0.0 ! ! D56 D(4,5,11,12) 98.5949 -DE/DX = 0.0 ! ! D57 D(6,5,11,10) 45.3915 -DE/DX = 0.0 ! ! D58 D(6,5,11,12) -135.7111 -DE/DX = 0.0 ! ! D59 D(19,5,11,10) 163.9451 -DE/DX = 0.0 ! ! D60 D(19,5,11,12) -17.1575 -DE/DX = 0.0 ! ! D61 D(1,6,8,9) -177.9248 -DE/DX = 0.0 ! ! D62 D(1,6,8,17) -56.4915 -DE/DX = 0.0 ! ! D63 D(1,6,8,18) 60.1677 -DE/DX = 0.0 ! ! D64 D(5,6,8,9) 56.257 -DE/DX = 0.0 ! ! D65 D(5,6,8,17) 177.6902 -DE/DX = 0.0 ! ! D66 D(5,6,8,18) -65.6506 -DE/DX = 0.0 ! ! D67 D(7,6,8,9) -60.1784 -DE/DX = 0.0 ! ! D68 D(7,6,8,17) 61.2549 -DE/DX = 0.0 ! ! D69 D(7,6,8,18) 177.914 -DE/DX = 0.0 ! ! D70 D(6,8,9,10) -57.4931 -DE/DX = 0.0 ! ! D71 D(6,8,9,15) 63.2403 -DE/DX = 0.0 ! ! D72 D(6,8,9,16) -179.8352 -DE/DX = 0.0 ! ! D73 D(17,8,9,10) -178.4934 -DE/DX = 0.0 ! ! D74 D(17,8,9,15) -57.76 -DE/DX = 0.0 ! ! D75 D(17,8,9,16) 59.1645 -DE/DX = 0.0 ! ! D76 D(18,8,9,10) 65.2314 -DE/DX = 0.0 ! ! D77 D(18,8,9,15) -174.0352 -DE/DX = 0.0 ! ! D78 D(18,8,9,16) -57.1107 -DE/DX = 0.0 ! ! D79 D(8,9,10,11) 51.7369 -DE/DX = 0.0 ! ! D80 D(8,9,10,13) 173.8126 -DE/DX = 0.0 ! ! D81 D(8,9,10,14) -67.4437 -DE/DX = 0.0 ! ! D82 D(15,9,10,11) -69.0709 -DE/DX = 0.0 ! ! D83 D(15,9,10,13) 53.0048 -DE/DX = 0.0 ! ! D84 D(15,9,10,14) 171.7485 -DE/DX = 0.0 ! ! D85 D(16,9,10,11) 174.6117 -DE/DX = 0.0 ! ! D86 D(16,9,10,13) -63.3126 -DE/DX = 0.0 ! ! D87 D(16,9,10,14) 55.4311 -DE/DX = 0.0 ! ! D88 D(9,10,11,5) -46.7586 -DE/DX = 0.0 ! ! D89 D(9,10,11,12) 134.3483 -DE/DX = 0.0 ! ! D90 D(13,10,11,5) -171.1561 -DE/DX = 0.0 ! ! D91 D(13,10,11,12) 9.9509 -DE/DX = 0.0 ! ! D92 D(14,10,11,5) 73.1236 -DE/DX = 0.0 ! ! D93 D(14,10,11,12) -105.7694 -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 0.122091D+01 0.310324D+01 0.103513D+02 x -0.114578D+01 -0.291228D+01 -0.971432D+01 y 0.144355D-01 0.366913D-01 0.122389D+00 z 0.421430D+00 0.107117D+01 0.357303D+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 0.100069D+03 0.148286D+02 0.164991D+02 aniso 0.217095D+02 0.321702D+01 0.357942D+01 xx 0.103406D+03 0.153231D+02 0.170493D+02 yx 0.385183D+01 0.570782D+00 0.635081D+00 yy 0.101129D+03 0.149858D+02 0.166740D+02 zx -0.262783D+01 -0.389405D+00 -0.433271D+00 zy -0.109343D+02 -0.162030D+01 -0.180282D+01 zz 0.956709D+02 0.141770D+02 0.157740D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.01414575 -0.08775233 0.06426583 6 2.75913701 0.07201470 0.99896011 6 4.61130629 0.26783843 -1.22574644 6 3.95960228 2.51013199 -2.94874827 6 1.19598385 2.34887039 -3.91138315 6 -0.73528728 2.10216770 -1.70915881 1 -2.56773465 1.60878897 -2.56126249 6 -1.12962080 4.63375517 -0.32547395 6 -1.96474564 6.71900291 -2.16090046 6 -0.03713086 7.08144877 -4.31320670 6 0.60390819 4.59724498 -5.62470715 8 0.68048896 4.41667827 -7.91750534 1 -0.70202207 8.41503343 -5.74613327 1 1.72428666 7.85295530 -3.51988933 1 -3.80824272 6.21731694 -2.97514306 1 -2.23364329 8.51117965 -1.15550714 1 -2.56044734 4.38341038 1.15579030 1 0.61016571 5.22359709 0.64061091 1 1.05918892 0.66516496 -5.11477416 1 5.23565414 2.56660593 -4.58098545 1 4.25787029 4.27846974 -1.90326166 1 4.54040107 -1.48784167 -2.33545706 1 6.55785270 0.45312869 -0.53495161 1 2.99522013 1.72155975 2.23868715 1 3.20111557 -1.59085401 2.15609168 1 -0.23075162 -1.87815231 -0.96152202 1 -1.29360106 -0.15337391 1.67431746 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.122091D+01 0.310324D+01 0.103513D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.122091D+01 0.310324D+01 0.103513D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.100069D+03 0.148286D+02 0.164991D+02 aniso 0.217095D+02 0.321702D+01 0.357942D+01 xx 0.947430D+02 0.140395D+02 0.156210D+02 yx -0.887179D+01 -0.131466D+01 -0.146276D+01 yy 0.101451D+03 0.150335D+02 0.167271D+02 zx -0.671138D+00 -0.994524D-01 -0.110656D+00 zy -0.741838D+01 -0.109929D+01 -0.122313D+01 zz 0.104011D+03 0.154129D+02 0.171492D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C10H16O1\BESSELMAN\02-Jan-20 21\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C10H16O cis-1-decalone\\0,1\C,-0.0297136723,-0.0459678654,0.0193 127861\C,0.0083522785,0.0563985105,1.5522434169\C,1.452444537,0.154178 535,2.0644659584\C,2.1988220004,1.3270007824,1.412068606\C,2.171221741 6,1.22358747,-0.1352067912\C,0.7236192938,1.0984003129,-0.690500627\H, 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IT'S WHAT YOU LEARN AFTER YOU KNOW IT ALL THAT COUNTS. Job cpu time: 0 days 0 hours 52 minutes 0.5 seconds. Elapsed time: 0 days 0 hours 4 minutes 20.8 seconds. File lengths (MBytes): RWF= 127 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Sat Jan 2 05:18:32 2021.