Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/557345/Gau-32295.inp" -scrdir="/scratch/webmo-13362/557345/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 32296. 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 29-Jan-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) SCRF=(PCM,Solven t=Water) Geom=Connectivity FREQ ---------------------------------------------------------------------- 1/5=1,10=7,11=1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/29=1/1,2,3,16; 1/5=1,10=7,11=1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7//1,2,3,16; 1/5=1,11=1,18=20,26=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; ---------------------------------------------------------------------- C7H15O(+1) cis (1R,2S) protonated 2-methylcyclohexanol loss H2O Hshift ---------------------------------------------------------------------- Symbolic Z-matrix: Charge = 1 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 C 6 B6 1 A5 2 D4 0 H 7 B7 6 A6 1 D5 0 H 7 B8 6 A7 1 D6 0 H 7 B9 6 A8 1 D7 0 H 6 B10 1 A9 2 D8 0 O 5 B11 6 A10 1 D9 0 H 12 B12 5 A11 6 D10 0 H 12 B13 5 A12 6 D11 0 H 5 B14 6 A13 1 D12 0 H 4 B15 3 A14 2 D13 0 H 4 B16 3 A15 2 D14 0 H 3 B17 2 A16 1 D15 0 H 3 B18 2 A17 1 D16 0 H 2 B19 1 A18 6 D17 0 H 2 B20 1 A19 6 D18 0 H 1 B21 2 A20 3 D19 0 H 1 B22 2 A21 3 D20 0 Variables: B1 1.53173 B2 1.53033 B3 1.53167 B4 1.4839 B5 1.51671 B6 1.5098 B7 1.09225 B8 1.08946 B9 1.08925 B10 1.22496 B11 2.68069 B12 0.96549 B13 0.96543 B14 1.08484 B15 1.09742 B16 1.09338 B17 1.09349 B18 1.09056 B19 1.09493 B20 1.09092 B21 1.09529 B22 1.09135 A1 111.30586 A2 111.29055 A3 113.86646 A4 113.5698 A5 117.89009 A6 107.90961 A7 110.75233 A8 112.19534 A9 108.179 A10 99.95273 A11 118.15427 A12 116.26762 A13 117.3079 A14 112.03898 A15 112.38401 A16 109.5056 A17 110.70521 A18 109.54603 A19 109.10161 A20 110.50593 A21 111.20852 D1 58.07023 D2 -42.4358 D3 -47.97084 D4 -173.06763 D5 -65.31189 D6 52.64299 D7 175.25639 D8 -51.17267 D9 98.94963 D10 -161.13494 D11 -35.33352 D12 178.18638 D13 79.7148 D14 -163.04894 D15 -62.53827 D16 179.74942 D17 73.69154 D18 -169.93434 D19 70.95199 D20 -171.20854 Add virtual bond connecting atoms H11 and C6 Dist= 2.31D+00. Add virtual bond connecting atoms C5 and O12 Dist= 5.07D+00. Add virtual bond connecting atoms H15 and O12 Dist= 4.98D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5317 estimate D2E/DX2 ! ! R2 R(1,6) 1.5167 estimate D2E/DX2 ! ! R3 R(1,22) 1.0953 estimate D2E/DX2 ! ! R4 R(1,23) 1.0914 estimate D2E/DX2 ! ! R5 R(2,3) 1.5303 estimate D2E/DX2 ! ! R6 R(2,20) 1.0949 estimate D2E/DX2 ! ! R7 R(2,21) 1.0909 estimate D2E/DX2 ! ! R8 R(3,4) 1.5317 estimate D2E/DX2 ! ! R9 R(3,18) 1.0935 estimate D2E/DX2 ! ! R10 R(3,19) 1.0906 estimate D2E/DX2 ! ! R11 R(4,5) 1.4839 estimate D2E/DX2 ! ! R12 R(4,16) 1.0974 estimate D2E/DX2 ! ! R13 R(4,17) 1.0934 estimate D2E/DX2 ! ! R14 R(5,6) 1.402 estimate D2E/DX2 ! ! R15 R(5,12) 2.6807 estimate D2E/DX2 ! ! R16 R(5,15) 1.0848 estimate D2E/DX2 ! ! R17 R(6,7) 1.5098 estimate D2E/DX2 ! ! R18 R(6,11) 1.225 estimate D2E/DX2 ! ! R19 R(7,8) 1.0923 estimate D2E/DX2 ! ! R20 R(7,9) 1.0895 estimate D2E/DX2 ! ! R21 R(7,10) 1.0893 estimate D2E/DX2 ! ! R22 R(12,13) 0.9655 estimate D2E/DX2 ! ! R23 R(12,14) 0.9654 estimate D2E/DX2 ! ! R24 R(12,15) 2.6365 estimate D2E/DX2 ! ! A1 A(2,1,6) 113.5698 estimate D2E/DX2 ! ! A2 A(2,1,22) 110.5059 estimate D2E/DX2 ! ! A3 A(2,1,23) 111.2085 estimate D2E/DX2 ! ! A4 A(6,1,22) 105.9692 estimate D2E/DX2 ! ! A5 A(6,1,23) 108.887 estimate D2E/DX2 ! ! A6 A(22,1,23) 106.323 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.3059 estimate D2E/DX2 ! ! A8 A(1,2,20) 109.546 estimate D2E/DX2 ! ! A9 A(1,2,21) 109.1016 estimate D2E/DX2 ! ! A10 A(3,2,20) 109.8338 estimate D2E/DX2 ! ! A11 A(3,2,21) 110.3124 estimate D2E/DX2 ! ! A12 A(20,2,21) 106.6244 estimate D2E/DX2 ! ! A13 A(2,3,4) 111.2906 estimate D2E/DX2 ! ! A14 A(2,3,18) 109.5056 estimate D2E/DX2 ! ! A15 A(2,3,19) 110.7052 estimate D2E/DX2 ! ! A16 A(4,3,18) 109.0234 estimate D2E/DX2 ! ! A17 A(4,3,19) 109.2287 estimate D2E/DX2 ! ! A18 A(18,3,19) 106.9764 estimate D2E/DX2 ! ! A19 A(3,4,5) 113.8665 estimate D2E/DX2 ! ! A20 A(3,4,16) 112.039 estimate D2E/DX2 ! ! A21 A(3,4,17) 112.384 estimate D2E/DX2 ! ! A22 A(5,4,16) 107.4132 estimate D2E/DX2 ! ! A23 A(5,4,17) 106.053 estimate D2E/DX2 ! ! A24 A(16,4,17) 104.4396 estimate D2E/DX2 ! ! A25 A(4,5,6) 124.0793 estimate D2E/DX2 ! ! A26 A(4,5,12) 98.547 estimate D2E/DX2 ! ! A27 A(4,5,15) 118.2806 estimate D2E/DX2 ! ! A28 A(6,5,12) 99.9527 estimate D2E/DX2 ! ! A29 A(6,5,15) 117.3079 estimate D2E/DX2 ! ! A30 A(1,6,5) 119.3334 estimate D2E/DX2 ! ! A31 A(1,6,7) 117.8901 estimate D2E/DX2 ! ! A32 A(1,6,11) 108.179 estimate D2E/DX2 ! ! A33 A(5,6,7) 120.6784 estimate D2E/DX2 ! ! A34 A(5,6,11) 67.9838 estimate D2E/DX2 ! ! A35 A(7,6,11) 107.3221 estimate D2E/DX2 ! ! A36 A(6,7,8) 107.9096 estimate D2E/DX2 ! ! A37 A(6,7,9) 110.7523 estimate D2E/DX2 ! ! A38 A(6,7,10) 112.1953 estimate D2E/DX2 ! ! A39 A(8,7,9) 107.9483 estimate D2E/DX2 ! ! A40 A(8,7,10) 108.467 estimate D2E/DX2 ! ! A41 A(9,7,10) 109.4389 estimate D2E/DX2 ! ! A42 A(5,12,13) 118.1543 estimate D2E/DX2 ! ! A43 A(5,12,14) 116.2676 estimate D2E/DX2 ! ! A44 A(13,12,14) 104.6955 estimate D2E/DX2 ! ! A45 A(13,12,15) 112.9386 estimate D2E/DX2 ! ! A46 A(14,12,15) 136.0082 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -47.9708 estimate D2E/DX2 ! ! D2 D(6,1,2,20) 73.6915 estimate D2E/DX2 ! ! D3 D(6,1,2,21) -169.9343 estimate D2E/DX2 ! ! D4 D(22,1,2,3) 70.952 estimate D2E/DX2 ! ! D5 D(22,1,2,20) -167.3856 estimate D2E/DX2 ! ! D6 D(22,1,2,21) -51.0115 estimate D2E/DX2 ! ! D7 D(23,1,2,3) -171.2085 estimate D2E/DX2 ! ! D8 D(23,1,2,20) -49.5462 estimate D2E/DX2 ! ! D9 D(23,1,2,21) 66.828 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 23.2782 estimate D2E/DX2 ! ! D11 D(2,1,6,7) -173.0676 estimate D2E/DX2 ! ! D12 D(2,1,6,11) -51.1727 estimate D2E/DX2 ! ! D13 D(22,1,6,5) -98.2133 estimate D2E/DX2 ! ! D14 D(22,1,6,7) 65.4409 estimate D2E/DX2 ! ! D15 D(22,1,6,11) -172.6642 estimate D2E/DX2 ! ! D16 D(23,1,6,5) 147.7782 estimate D2E/DX2 ! ! D17 D(23,1,6,7) -48.5676 estimate D2E/DX2 ! ! D18 D(23,1,6,11) 73.3273 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 58.0702 estimate D2E/DX2 ! ! D20 D(1,2,3,18) -62.5383 estimate D2E/DX2 ! ! D21 D(1,2,3,19) 179.7494 estimate D2E/DX2 ! ! D22 D(20,2,3,4) -63.4246 estimate D2E/DX2 ! ! D23 D(20,2,3,18) 175.9669 estimate D2E/DX2 ! ! D24 D(20,2,3,19) 58.2546 estimate D2E/DX2 ! ! D25 D(21,2,3,4) 179.329 estimate D2E/DX2 ! ! D26 D(21,2,3,18) 58.7205 estimate D2E/DX2 ! ! D27 D(21,2,3,19) -58.9918 estimate D2E/DX2 ! ! D28 D(2,3,4,5) -42.4358 estimate D2E/DX2 ! ! D29 D(2,3,4,16) 79.7148 estimate D2E/DX2 ! ! D30 D(2,3,4,17) -163.0489 estimate D2E/DX2 ! ! D31 D(18,3,4,5) 78.456 estimate D2E/DX2 ! ! D32 D(18,3,4,16) -159.3934 estimate D2E/DX2 ! ! D33 D(18,3,4,17) -42.1571 estimate D2E/DX2 ! ! D34 D(19,3,4,5) -164.97 estimate D2E/DX2 ! ! D35 D(19,3,4,16) -42.8194 estimate D2E/DX2 ! ! D36 D(19,3,4,17) 74.4169 estimate D2E/DX2 ! ! D37 D(3,4,5,6) 18.3491 estimate D2E/DX2 ! ! D38 D(3,4,5,12) -89.8723 estimate D2E/DX2 ! ! D39 D(3,4,5,15) -168.4597 estimate D2E/DX2 ! ! D40 D(16,4,5,6) -106.3171 estimate D2E/DX2 ! ! D41 D(16,4,5,12) 145.4614 estimate D2E/DX2 ! ! D42 D(16,4,5,15) 66.874 estimate D2E/DX2 ! ! D43 D(17,4,5,6) 142.4483 estimate D2E/DX2 ! ! D44 D(17,4,5,12) 34.2268 estimate D2E/DX2 ! ! D45 D(17,4,5,15) -44.3606 estimate D2E/DX2 ! ! D46 D(4,5,6,1) -8.5615 estimate D2E/DX2 ! ! D47 D(4,5,6,7) -171.75 estimate D2E/DX2 ! ! D48 D(4,5,6,11) 90.5756 estimate D2E/DX2 ! ! D49 D(12,5,6,1) 98.9496 estimate D2E/DX2 ! ! D50 D(12,5,6,7) -64.2389 estimate D2E/DX2 ! ! D51 D(12,5,6,11) -161.9133 estimate D2E/DX2 ! ! D52 D(15,5,6,1) 178.1864 estimate D2E/DX2 ! ! D53 D(15,5,6,7) 14.9979 estimate D2E/DX2 ! ! D54 D(15,5,6,11) -82.6765 estimate D2E/DX2 ! ! D55 D(4,5,12,13) -34.1459 estimate D2E/DX2 ! ! D56 D(4,5,12,14) 91.6555 estimate D2E/DX2 ! ! D57 D(6,5,12,13) -161.1349 estimate D2E/DX2 ! ! D58 D(6,5,12,14) -35.3335 estimate D2E/DX2 ! ! D59 D(1,6,7,8) -65.3119 estimate D2E/DX2 ! ! D60 D(1,6,7,9) 52.643 estimate D2E/DX2 ! ! D61 D(1,6,7,10) 175.2564 estimate D2E/DX2 ! ! D62 D(5,6,7,8) 98.1127 estimate D2E/DX2 ! ! D63 D(5,6,7,9) -143.9324 estimate D2E/DX2 ! ! D64 D(5,6,7,10) -21.319 estimate D2E/DX2 ! ! D65 D(11,6,7,8) 172.3561 estimate D2E/DX2 ! ! D66 D(11,6,7,9) -69.689 estimate D2E/DX2 ! ! D67 D(11,6,7,10) 52.9244 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= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. 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 1.531730 3 6 0 1.425735 0.000000 2.087769 4 6 0 2.218116 1.211202 1.586647 5 6 0 2.011575 1.510333 0.147962 6 6 0 0.930732 1.032626 -0.606479 7 6 0 0.889853 1.227840 -2.103048 8 1 0 1.238947 0.305117 -2.571799 9 1 0 -0.129607 1.411103 -2.440735 10 1 0 1.532142 2.044914 -2.429133 11 1 0 0.687129 2.116572 -0.090486 12 8 0 3.983674 0.000112 -0.860085 13 1 0 4.796409 -0.089884 -0.346732 14 1 0 3.747397 -0.903350 -1.105019 15 1 0 2.673647 2.225522 -0.328523 16 1 0 1.977515 2.122157 2.149329 17 1 0 3.296424 1.086553 1.717776 18 1 0 1.938604 -0.914587 1.777591 19 1 0 1.414306 0.004461 3.178257 20 1 0 -0.541621 0.878248 1.898053 21 1 0 -0.545711 -0.874560 1.888727 22 1 0 0.334808 -0.969713 -0.383684 23 1 0 -1.005481 0.155503 -0.394811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531730 0.000000 3 C 2.528141 1.530326 0.000000 4 C 2.984041 2.527858 1.531666 0.000000 5 C 2.519808 2.870949 2.527283 1.483898 0.000000 6 C 1.516706 2.550395 2.927510 2.549323 1.402001 7 C 2.592728 3.938405 4.399739 3.921531 2.530832 8 H 2.870929 4.297328 4.673281 4.367200 3.073532 9 H 2.822268 4.217640 4.991758 4.666002 3.360932 10 H 3.525595 4.713551 4.959374 4.158380 2.675267 11 H 2.227153 2.753834 3.125733 2.444665 1.475988 12 O 4.075464 4.646551 3.902934 3.251220 2.680690 13 H 4.809765 5.151916 4.158884 3.475396 3.249725 14 H 4.009999 4.670275 4.049697 3.749013 3.226283 15 H 3.494176 3.944855 3.514072 2.214550 1.084838 16 H 3.610226 2.965728 2.193582 1.097423 2.093074 17 H 3.872695 3.475863 2.194760 1.093380 2.072376 18 H 2.784687 2.157568 1.093487 2.152572 2.922541 19 H 3.478736 2.170561 1.090558 2.153034 3.436141 20 H 2.160388 1.094927 2.162822 2.797137 3.159297 21 H 2.151731 1.090919 2.165889 3.475687 3.906109 22 H 1.095287 2.172843 2.870286 3.490766 3.040530 23 H 1.091351 2.178699 3.478245 3.928390 3.351535 6 7 8 9 10 6 C 0.000000 7 C 1.509801 0.000000 8 H 2.118194 1.092250 0.000000 9 H 2.152223 1.089458 1.764461 0.000000 10 H 2.169905 1.089255 1.770087 1.778556 0.000000 11 H 1.224961 2.209377 3.121343 2.586198 2.487660 12 O 3.232778 3.553027 3.249080 4.626925 3.557124 13 H 4.033727 4.481319 4.214556 5.559087 4.421447 14 H 3.454004 3.701836 3.147087 4.708715 3.918277 15 H 2.130262 2.706701 3.283079 3.603187 2.397544 16 H 3.142819 4.479456 5.112354 5.100418 4.600722 17 H 3.316861 4.517769 4.821235 5.397800 4.607385 18 H 3.239017 4.555132 4.571038 5.242195 5.159494 19 H 3.951607 5.446457 5.760581 5.994613 5.968263 20 H 2.909353 4.263817 4.845459 4.390760 4.938232 21 H 3.470345 4.734469 4.947013 4.913414 5.611124 22 H 2.100982 2.844912 2.688960 3.180476 3.834768 23 H 2.136134 2.767719 3.130354 2.555287 3.761365 11 12 13 14 15 11 H 0.000000 12 O 3.992354 0.000000 13 H 4.671219 0.965488 0.000000 14 H 4.417515 0.965435 1.528775 0.000000 15 H 2.003693 2.636509 3.141266 3.397901 0.000000 16 H 2.584937 4.193366 4.366876 4.782986 2.575856 17 H 3.337539 2.880631 2.810010 3.482996 2.423312 18 H 3.774098 3.460682 3.655124 3.403130 3.851790 19 H 3.959100 4.786427 4.886008 4.961239 4.337806 20 H 2.645289 5.371847 5.871192 5.530660 4.136512 21 H 3.792631 5.369949 5.843907 5.233939 4.989086 22 H 3.120136 3.805488 4.547675 3.488623 3.960144 23 H 2.608320 5.013211 5.807275 4.920915 4.222008 16 17 18 19 20 16 H 0.000000 17 H 1.731540 0.000000 18 H 3.059659 2.419053 0.000000 19 H 2.420853 2.616543 1.755393 0.000000 20 H 2.820726 3.847918 3.062724 2.495611 0.000000 21 H 3.926181 4.317082 2.487122 2.505441 1.752838 22 H 4.321377 4.173192 2.691896 3.847305 3.064214 23 H 4.386187 4.882239 3.812093 4.317985 2.448418 21 22 23 21 H 0.000000 22 H 2.438897 0.000000 23 H 2.546951 1.750031 0.000000 Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 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 -0.762327 1.290425 -0.644445 2 6 0 -2.026066 0.467099 -0.377436 3 6 0 -1.702430 -1.023312 -0.251603 4 6 0 -0.690902 -1.280048 0.869512 5 6 0 0.423048 -0.300504 0.909023 6 6 0 0.387978 0.954626 0.285304 7 6 0 1.626587 1.815156 0.215780 8 1 0 2.080525 1.671666 -0.767257 9 1 0 1.370453 2.869260 0.316665 10 1 0 2.358215 1.545478 0.976352 11 1 0 -0.025317 1.002680 1.437436 12 8 0 2.133386 -1.576539 -0.713499 13 1 0 2.143718 -2.541816 -0.696133 14 1 0 2.084032 -1.348957 -1.650427 15 1 0 1.275886 -0.517324 1.543476 16 1 0 -1.164386 -1.279040 1.859537 17 1 0 -0.224154 -2.265717 0.791517 18 1 0 -1.288351 -1.387995 -1.195668 19 1 0 -2.607798 -1.599411 -0.057350 20 1 0 -2.507143 0.821549 0.540058 21 1 0 -2.737948 0.632988 -1.187256 22 1 0 -0.392746 1.107868 -1.659204 23 1 0 -0.967402 2.360430 -0.580563 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0691446 1.6368452 1.1453573 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 322 symmetry adapted cartesian basis functions of A symmetry. There are 306 symmetry adapted basis functions of A symmetry. 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.6114980248 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 8.99D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8118075. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 586. Iteration 1 A*A^-1 deviation from orthogonality is 4.76D-15 for 1640 190. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 586. Iteration 1 A^-1*A deviation from orthogonality is 3.69D-15 for 1546 1528. Error on total polarization charges = 0.01077 SCF Done: E(RB3LYP) = -350.907892170 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0048 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14674 -10.29314 -10.26504 -10.20890 -10.19950 Alpha occ. eigenvalues -- -10.19429 -10.18512 -10.18399 -1.03271 -0.92216 Alpha occ. eigenvalues -- -0.81620 -0.79413 -0.72589 -0.67580 -0.63183 Alpha occ. eigenvalues -- -0.56625 -0.55069 -0.52977 -0.49840 -0.48132 Alpha occ. eigenvalues -- -0.47073 -0.45723 -0.43742 -0.42268 -0.41643 Alpha occ. eigenvalues -- -0.40887 -0.40689 -0.36874 -0.35317 -0.34982 Alpha occ. eigenvalues -- -0.34873 -0.33754 Alpha virt. eigenvalues -- -0.09460 -0.01336 0.00240 0.01443 0.01908 Alpha virt. eigenvalues -- 0.03277 0.03667 0.04405 0.04683 0.05279 Alpha virt. eigenvalues -- 0.06666 0.07329 0.07983 0.08287 0.08914 Alpha virt. eigenvalues -- 0.09336 0.09611 0.10660 0.11550 0.12601 Alpha virt. eigenvalues -- 0.12612 0.13333 0.13674 0.14043 0.14828 Alpha virt. eigenvalues -- 0.15532 0.15998 0.16330 0.16896 0.17423 Alpha virt. eigenvalues -- 0.17797 0.18544 0.19187 0.19956 0.20665 Alpha virt. eigenvalues -- 0.21068 0.21656 0.22211 0.22374 0.22807 Alpha virt. eigenvalues -- 0.23224 0.23886 0.25013 0.25510 0.26297 Alpha virt. eigenvalues -- 0.27281 0.27792 0.28342 0.29384 0.30027 Alpha virt. eigenvalues -- 0.30602 0.31889 0.33500 0.34063 0.36166 Alpha virt. eigenvalues -- 0.38312 0.40173 0.42049 0.43510 0.43816 Alpha virt. eigenvalues -- 0.45835 0.46470 0.47676 0.49217 0.50206 Alpha virt. eigenvalues -- 0.50583 0.50898 0.52498 0.53536 0.54067 Alpha virt. eigenvalues -- 0.54545 0.55609 0.56999 0.58040 0.59269 Alpha virt. eigenvalues -- 0.60410 0.60951 0.62376 0.63439 0.64120 Alpha virt. eigenvalues -- 0.64353 0.65170 0.66493 0.67216 0.68587 Alpha virt. eigenvalues -- 0.69800 0.71231 0.71426 0.72160 0.72737 Alpha virt. eigenvalues -- 0.73475 0.74880 0.75782 0.78091 0.80244 Alpha virt. eigenvalues -- 0.83475 0.83573 0.86625 0.89061 0.89713 Alpha virt. eigenvalues -- 0.91148 0.93066 0.95359 0.97319 0.97701 Alpha virt. eigenvalues -- 0.99632 1.01312 1.03407 1.06512 1.08382 Alpha virt. eigenvalues -- 1.09576 1.12234 1.13450 1.15615 1.16336 Alpha virt. eigenvalues -- 1.16715 1.17459 1.20804 1.21638 1.23905 Alpha virt. eigenvalues -- 1.24577 1.25034 1.27529 1.28687 1.30470 Alpha virt. eigenvalues -- 1.32113 1.33841 1.34638 1.36169 1.37908 Alpha virt. eigenvalues -- 1.39682 1.39812 1.41680 1.45067 1.49006 Alpha virt. eigenvalues -- 1.49435 1.50409 1.51275 1.56950 1.59846 Alpha virt. eigenvalues -- 1.63915 1.67039 1.70628 1.71164 1.72227 Alpha virt. eigenvalues -- 1.73138 1.76783 1.77702 1.80372 1.82836 Alpha virt. eigenvalues -- 1.84942 1.86137 1.90018 1.92076 1.95577 Alpha virt. eigenvalues -- 1.97839 2.00583 2.02674 2.03486 2.05729 Alpha virt. eigenvalues -- 2.06984 2.10633 2.14337 2.15827 2.18524 Alpha virt. eigenvalues -- 2.19543 2.21989 2.24194 2.25835 2.29315 Alpha virt. eigenvalues -- 2.30513 2.33029 2.34123 2.34874 2.36280 Alpha virt. eigenvalues -- 2.36877 2.38117 2.39383 2.40774 2.44600 Alpha virt. eigenvalues -- 2.47914 2.49081 2.51630 2.53286 2.54795 Alpha virt. eigenvalues -- 2.58165 2.58794 2.65226 2.68919 2.69752 Alpha virt. eigenvalues -- 2.72154 2.74471 2.77851 2.79190 2.80906 Alpha virt. eigenvalues -- 2.83919 2.85168 2.85940 2.86485 2.88108 Alpha virt. eigenvalues -- 2.90311 2.93157 3.01020 3.02740 3.07351 Alpha virt. eigenvalues -- 3.10189 3.14063 3.18040 3.20425 3.22273 Alpha virt. eigenvalues -- 3.24543 3.27316 3.28308 3.29870 3.33992 Alpha virt. eigenvalues -- 3.35958 3.39611 3.41983 3.43089 3.46407 Alpha virt. eigenvalues -- 3.48347 3.49559 3.50125 3.52859 3.53282 Alpha virt. eigenvalues -- 3.55548 3.56481 3.58440 3.59186 3.61493 Alpha virt. eigenvalues -- 3.61816 3.63254 3.64677 3.66454 3.68999 Alpha virt. eigenvalues -- 3.71919 3.75587 3.77258 3.78886 3.83489 Alpha virt. eigenvalues -- 3.85592 3.90418 3.94989 4.04635 4.08869 Alpha virt. eigenvalues -- 4.18257 4.19996 4.21319 4.24321 4.27907 Alpha virt. eigenvalues -- 4.30300 4.31340 4.39803 4.44183 4.52163 Alpha virt. eigenvalues -- 4.55470 4.59599 4.86548 5.01376 5.43784 Alpha virt. eigenvalues -- 5.82226 6.80878 6.82826 6.87587 6.94640 Alpha virt. eigenvalues -- 7.09443 23.73892 23.84838 23.89599 23.95641 Alpha virt. eigenvalues -- 24.05936 24.11408 24.12587 49.89367 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.829937 -0.104335 -0.071325 0.266842 -0.437656 0.188617 2 C -0.104335 5.669857 -0.004618 -0.148047 0.263537 0.037313 3 C -0.071325 -0.004618 5.396271 0.082567 0.024825 -0.091614 4 C 0.266842 -0.148047 0.082567 5.804219 -0.631301 0.269000 5 C -0.437656 0.263537 0.024825 -0.631301 6.840333 -0.303474 6 C 0.188617 0.037313 -0.091614 0.269000 -0.303474 5.295781 7 C -0.021817 -0.150628 0.068648 -0.007424 -0.209024 0.097535 8 H -0.012356 -0.001433 -0.004168 0.003444 -0.066155 0.033612 9 H -0.045579 0.001169 0.000934 -0.006251 0.084332 -0.035267 10 H 0.021072 0.000809 0.000463 0.010372 -0.029625 -0.040568 11 H -0.039625 0.002486 0.001165 0.001004 -0.027172 0.344341 12 O 0.027357 -0.046642 0.016676 0.108489 -0.176511 0.055931 13 H 0.001532 0.001500 -0.001990 -0.004243 0.025246 -0.013101 14 H -0.000686 0.001604 -0.001008 -0.001737 0.005598 -0.000297 15 H 0.009330 0.002235 -0.001853 0.000807 0.388174 -0.024431 16 H 0.003615 -0.008647 -0.026860 0.416923 -0.011913 -0.028191 17 H -0.002913 0.009778 -0.039659 0.414467 -0.000991 -0.020529 18 H -0.014316 -0.064532 0.488848 -0.083595 0.021040 0.001213 19 H 0.016463 -0.032307 0.407181 -0.025122 0.003801 -0.002489 20 H -0.060242 0.432162 -0.034322 -0.012297 -0.001417 0.006113 21 H -0.021371 0.423567 -0.047360 0.017530 -0.012101 0.005534 22 H 0.447289 -0.049591 -0.003978 0.010529 -0.042609 -0.031301 23 H 0.381681 -0.014936 0.016414 -0.010119 0.046738 -0.041646 7 8 9 10 11 12 1 C -0.021817 -0.012356 -0.045579 0.021072 -0.039625 0.027357 2 C -0.150628 -0.001433 0.001169 0.000809 0.002486 -0.046642 3 C 0.068648 -0.004168 0.000934 0.000463 0.001165 0.016676 4 C -0.007424 0.003444 -0.006251 0.010372 0.001004 0.108489 5 C -0.209024 -0.066155 0.084332 -0.029625 -0.027172 -0.176511 6 C 0.097535 0.033612 -0.035267 -0.040568 0.344341 0.055931 7 C 5.565060 0.415892 0.375624 0.412182 -0.009953 0.009315 8 H 0.415892 0.492720 -0.025280 -0.022608 0.004661 0.000371 9 H 0.375624 -0.025280 0.509845 -0.019723 -0.007282 0.000051 10 H 0.412182 -0.022608 -0.019723 0.514087 -0.003552 -0.000307 11 H -0.009953 0.004661 -0.007282 -0.003552 0.494337 0.002684 12 O 0.009315 0.000371 0.000051 -0.000307 0.002684 7.935530 13 H -0.002563 -0.000033 0.000006 -0.000003 -0.000057 0.317190 14 H 0.003485 -0.000205 -0.000018 -0.000089 -0.000068 0.329890 15 H -0.014608 0.000256 -0.000409 0.004936 -0.006053 -0.008783 16 H 0.002578 -0.000038 0.000044 0.000009 -0.009172 0.000493 17 H -0.003272 0.000074 -0.000001 -0.000056 0.002180 -0.007314 18 H 0.005849 -0.000021 0.000009 0.000002 -0.000521 -0.001778 19 H -0.001266 -0.000001 -0.000000 -0.000003 -0.000013 0.000019 20 H 0.011297 -0.000012 0.000060 -0.000003 0.001523 0.000011 21 H -0.002093 0.000010 -0.000017 0.000009 0.000043 0.000080 22 H 0.010594 0.001097 -0.000064 -0.000227 0.004867 0.000113 23 H -0.022307 -0.000118 0.003108 -0.000047 -0.007158 -0.000114 13 14 15 16 17 18 1 C 0.001532 -0.000686 0.009330 0.003615 -0.002913 -0.014316 2 C 0.001500 0.001604 0.002235 -0.008647 0.009778 -0.064532 3 C -0.001990 -0.001008 -0.001853 -0.026860 -0.039659 0.488848 4 C -0.004243 -0.001737 0.000807 0.416923 0.414467 -0.083595 5 C 0.025246 0.005598 0.388174 -0.011913 -0.000991 0.021040 6 C -0.013101 -0.000297 -0.024431 -0.028191 -0.020529 0.001213 7 C -0.002563 0.003485 -0.014608 0.002578 -0.003272 0.005849 8 H -0.000033 -0.000205 0.000256 -0.000038 0.000074 -0.000021 9 H 0.000006 -0.000018 -0.000409 0.000044 -0.000001 0.000009 10 H -0.000003 -0.000089 0.004936 0.000009 -0.000056 0.000002 11 H -0.000057 -0.000068 -0.006053 -0.009172 0.002180 -0.000521 12 O 0.317190 0.329890 -0.008783 0.000493 -0.007314 -0.001778 13 H 0.388220 -0.023084 -0.000398 -0.000001 0.000298 0.000030 14 H -0.023084 0.382991 0.000209 -0.000034 0.000154 -0.000227 15 H -0.000398 0.000209 0.455245 -0.000100 -0.005639 -0.000103 16 H -0.000001 -0.000034 -0.000100 0.503392 -0.026812 0.005717 17 H 0.000298 0.000154 -0.005639 -0.026812 0.508648 -0.007832 18 H 0.000030 -0.000227 -0.000103 0.005717 -0.007832 0.548616 19 H 0.000005 0.000011 -0.000172 -0.009036 -0.001283 -0.035156 20 H 0.000000 -0.000002 -0.000127 0.000787 -0.000032 0.006317 21 H -0.000001 -0.000001 0.000081 -0.000147 -0.000219 -0.005489 22 H -0.000013 -0.000102 -0.000283 -0.000253 0.000246 0.000165 23 H 0.000004 0.000006 -0.000134 0.000179 0.000039 0.000077 19 20 21 22 23 1 C 0.016463 -0.060242 -0.021371 0.447289 0.381681 2 C -0.032307 0.432162 0.423567 -0.049591 -0.014936 3 C 0.407181 -0.034322 -0.047360 -0.003978 0.016414 4 C -0.025122 -0.012297 0.017530 0.010529 -0.010119 5 C 0.003801 -0.001417 -0.012101 -0.042609 0.046738 6 C -0.002489 0.006113 0.005534 -0.031301 -0.041646 7 C -0.001266 0.011297 -0.002093 0.010594 -0.022307 8 H -0.000001 -0.000012 0.000010 0.001097 -0.000118 9 H -0.000000 0.000060 -0.000017 -0.000064 0.003108 10 H -0.000003 -0.000003 0.000009 -0.000227 -0.000047 11 H -0.000013 0.001523 0.000043 0.004867 -0.007158 12 O 0.000019 0.000011 0.000080 0.000113 -0.000114 13 H 0.000005 0.000000 -0.000001 -0.000013 0.000004 14 H 0.000011 -0.000002 -0.000001 -0.000102 0.000006 15 H -0.000172 -0.000127 0.000081 -0.000283 -0.000134 16 H -0.009036 0.000787 -0.000147 -0.000253 0.000179 17 H -0.001283 -0.000032 -0.000219 0.000246 0.000039 18 H -0.035156 0.006317 -0.005489 0.000165 0.000077 19 H 0.560995 -0.006388 -0.004093 -0.000083 -0.000291 20 H -0.006388 0.552140 -0.033225 0.005898 -0.006829 21 H -0.004093 -0.033225 0.557707 -0.007671 -0.003563 22 H -0.000083 0.005898 -0.007671 0.522453 -0.030959 23 H -0.000291 -0.006829 -0.003563 -0.030959 0.539653 Mulliken charges: 1 1 C -0.361513 2 C -0.220303 3 C -0.175236 4 C -0.476058 5 C 0.246326 6 C 0.297918 7 C -0.533105 8 H 0.180291 9 H 0.164707 10 H 0.152871 11 H 0.251336 12 O -0.562751 13 H 0.311453 14 H 0.303610 15 H 0.201820 16 H 0.187465 17 H 0.180669 18 H 0.135687 19 H 0.129230 20 H 0.138586 21 H 0.132791 22 H 0.163882 23 H 0.150323 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.047308 2 C 0.051074 3 C 0.089680 4 C -0.107924 5 C 0.448146 6 C 0.549254 7 C -0.035235 12 O 0.052313 Electronic spatial extent (au): = 1168.4505 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7775 Y= -0.6168 Z= 1.0516 Tot= 1.4460 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.0820 YY= -35.0130 ZZ= -39.3024 XY= -1.5288 XZ= -2.3802 YZ= 2.0876 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6162 YY= 4.4528 ZZ= 0.1634 XY= -1.5288 XZ= -2.3802 YZ= 2.0876 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.4525 YYY= -23.8030 ZZZ= -4.2912 XYY= 18.9497 XXY= -6.0669 XXZ= -5.4278 XZZ= 12.1657 YZZ= -7.8909 YYZ= -4.1032 XYZ= 7.6469 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -733.4003 YYYY= -460.6142 ZZZZ= -181.6313 XXXY= -9.3575 XXXZ= -12.6528 YYYX= -56.0008 YYYZ= 21.0302 ZZZX= -23.2940 ZZZY= 13.2503 XXYY= -176.9567 XXZZ= -128.4242 YYZZ= -116.4050 XXYZ= 11.1421 YYXZ= -17.2224 ZZXY= -16.1399 N-N= 4.066114980248D+02 E-N=-1.617154094935D+03 KE= 3.492454339910D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001152 -0.000005197 -0.000006054 2 6 0.000004301 0.000003160 -0.000000894 3 6 -0.000001830 -0.000004595 -0.000004199 4 6 -0.000007809 0.000015177 0.000016584 5 6 0.000004610 -0.000028691 -0.000014062 6 6 -0.000024758 0.000004672 0.000042277 7 6 0.000024749 0.000004225 -0.000023495 8 1 0.000005052 0.000009333 -0.000006240 9 1 0.000002644 0.000004571 0.000000302 10 1 0.000003798 0.000000492 0.000000206 11 1 0.000005807 0.000014262 0.000004255 12 8 0.000007409 -0.000066679 0.000013838 13 1 0.000005816 0.000039792 -0.000004297 14 1 -0.000017088 0.000002166 -0.000006063 15 1 -0.000001250 -0.000001987 -0.000007019 16 1 0.000004946 -0.000001073 0.000000312 17 1 -0.000001296 -0.000003871 0.000001362 18 1 -0.000004062 -0.000003299 -0.000001377 19 1 -0.000003312 0.000000785 -0.000000168 20 1 0.000002660 0.000005023 0.000000004 21 1 -0.000005218 0.000004222 -0.000002366 22 1 -0.000003573 0.000002682 -0.000003813 23 1 -0.000002748 0.000004830 0.000000907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066679 RMS 0.000013593 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034478 RMS 0.000007431 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00584 0.00618 0.00632 0.00636 0.01250 Eigenvalues --- 0.01544 0.01753 0.02309 0.02518 0.02758 Eigenvalues --- 0.03279 0.03594 0.04089 0.04101 0.04559 Eigenvalues --- 0.04834 0.04907 0.05275 0.05581 0.05694 Eigenvalues --- 0.06065 0.06219 0.07079 0.08101 0.08115 Eigenvalues --- 0.08551 0.08842 0.09220 0.11240 0.12122 Eigenvalues --- 0.15696 0.15892 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16167 0.18874 0.19560 Eigenvalues --- 0.22542 0.22929 0.28170 0.28355 0.28381 Eigenvalues --- 0.30296 0.31371 0.33295 0.33969 0.34209 Eigenvalues --- 0.34249 0.34413 0.34425 0.34554 0.34657 Eigenvalues --- 0.34707 0.34748 0.34847 0.34875 0.34899 Eigenvalues --- 0.43728 0.54309 0.54321 Eigenvectors required to have negative eigenvalues: D5 D6 D8 D9 D2 1 0.27341 0.25692 0.25326 0.23677 0.23604 D4 D3 D7 D13 D15 1 0.23426 0.21954 0.21412 -0.20653 -0.20047 RFO step: Lambda0=5.839082127D-03 Lambda=-1.51377651D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00050624 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89455 0.00000 0.00000 -0.00002 -0.00002 2.89453 R2 2.86616 -0.00000 0.00000 -0.00003 -0.00003 2.86613 R3 2.06979 0.00000 0.00000 0.00000 0.00000 2.06979 R4 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R5 2.89190 0.00000 0.00000 -0.00001 -0.00001 2.89189 R6 2.06911 -0.00000 0.00000 -0.00000 -0.00000 2.06911 R7 2.06154 -0.00000 0.00000 -0.00000 -0.00000 2.06154 R8 2.89443 0.00000 0.00000 0.00003 0.00003 2.89446 R9 2.06639 0.00000 0.00000 0.00001 0.00001 2.06640 R10 2.06086 -0.00000 0.00000 -0.00000 -0.00000 2.06086 R11 2.80416 0.00000 0.00000 0.00004 0.00004 2.80420 R12 2.07383 -0.00000 0.00000 -0.00000 -0.00000 2.07383 R13 2.06619 -0.00000 0.00000 -0.00000 -0.00000 2.06619 R14 2.64940 -0.00002 0.00000 -0.00004 -0.00004 2.64936 R15 5.06577 0.00000 0.00000 0.00018 0.00018 5.06595 R16 2.05005 0.00000 0.00000 -0.00002 -0.00002 2.05002 R17 2.85311 0.00003 0.00000 0.00009 0.00009 2.85320 R18 2.31484 0.00001 0.00000 0.00005 0.00005 2.31490 R19 2.06405 -0.00000 0.00000 -0.00001 -0.00001 2.06404 R20 2.05878 0.00000 0.00000 0.00000 0.00000 2.05878 R21 2.05839 -0.00000 0.00000 -0.00000 -0.00000 2.05839 R22 1.82451 -0.00000 0.00000 -0.00000 -0.00000 1.82451 R23 1.82441 -0.00000 0.00000 -0.00000 -0.00000 1.82441 R24 4.98228 0.00000 0.00000 0.00022 0.00022 4.98250 A1 1.98217 -0.00001 0.00000 -0.00021 -0.00021 1.98196 A2 1.92869 0.00000 0.00000 0.00003 0.00003 1.92872 A3 1.94095 0.00000 0.00000 0.00006 0.00006 1.94102 A4 1.84951 0.00000 0.00000 -0.00003 -0.00003 1.84948 A5 1.90044 0.00000 0.00000 0.00013 0.00013 1.90056 A6 1.85569 -0.00000 0.00000 0.00004 0.00004 1.85572 A7 1.94265 0.00000 0.00000 -0.00008 -0.00008 1.94257 A8 1.91194 0.00000 0.00000 -0.00004 -0.00004 1.91190 A9 1.90418 -0.00000 0.00000 0.00008 0.00008 1.90426 A10 1.91696 -0.00000 0.00000 -0.00010 -0.00010 1.91686 A11 1.92532 0.00000 0.00000 0.00012 0.00012 1.92543 A12 1.86095 0.00000 0.00000 0.00003 0.00003 1.86098 A13 1.94239 0.00000 0.00000 -0.00007 -0.00007 1.94231 A14 1.91123 -0.00000 0.00000 0.00002 0.00002 1.91125 A15 1.93217 0.00000 0.00000 0.00000 0.00000 1.93217 A16 1.90282 0.00000 0.00000 0.00001 0.00001 1.90283 A17 1.90640 -0.00000 0.00000 0.00002 0.00002 1.90642 A18 1.86709 0.00000 0.00000 0.00003 0.00003 1.86712 A19 1.98734 -0.00001 0.00000 -0.00005 -0.00005 1.98729 A20 1.95545 0.00001 0.00000 0.00005 0.00005 1.95550 A21 1.96147 0.00000 0.00000 -0.00001 -0.00001 1.96146 A22 1.87471 0.00000 0.00000 0.00004 0.00004 1.87475 A23 1.85097 0.00000 0.00000 -0.00002 -0.00002 1.85096 A24 1.82282 -0.00000 0.00000 -0.00001 -0.00001 1.82281 A25 2.16559 0.00001 0.00000 0.00007 0.00007 2.16566 A26 1.71997 -0.00000 0.00000 0.00001 0.00001 1.71998 A27 2.06439 0.00001 0.00000 0.00012 0.00012 2.06451 A28 1.74450 0.00000 0.00000 0.00006 0.00006 1.74456 A29 2.04741 -0.00002 0.00000 -0.00020 -0.00020 2.04721 A30 2.08276 0.00001 0.00000 -0.00007 -0.00007 2.08269 A31 2.05757 0.00003 0.00000 0.00016 0.00016 2.05773 A32 1.88808 0.00000 0.00000 0.00011 0.00011 1.88819 A33 2.10624 -0.00003 0.00000 -0.00016 -0.00016 2.10608 A34 1.18654 0.00000 0.00000 0.00002 0.00002 1.18656 A35 1.87312 -0.00001 0.00000 0.00002 0.00002 1.87314 A36 1.88338 0.00001 0.00000 0.00009 0.00009 1.88347 A37 1.93299 -0.00000 0.00000 -0.00002 -0.00002 1.93297 A38 1.95818 -0.00000 0.00000 -0.00003 -0.00003 1.95815 A39 1.88405 -0.00000 0.00000 0.00002 0.00002 1.88407 A40 1.89311 -0.00001 0.00000 -0.00004 -0.00004 1.89306 A41 1.91007 0.00000 0.00000 -0.00002 -0.00002 1.91005 A42 2.06218 -0.00001 0.00000 0.00035 0.00035 2.06253 A43 2.02925 -0.00000 0.00000 -0.00011 -0.00011 2.02915 A44 1.82728 0.00002 0.00000 0.00032 0.00032 1.82760 A45 1.97115 -0.00001 0.00000 -0.00041 -0.00041 1.97074 A46 2.37379 -0.00001 0.00000 0.00018 0.00018 2.37397 D1 -0.83725 0.00000 0.00000 -0.00076 -0.00076 -0.83801 D2 1.28616 0.00000 0.00000 -0.00096 -0.00096 1.28520 D3 -2.96591 0.00000 0.00000 -0.00090 -0.00090 -2.96682 D4 1.23835 -0.00000 0.00000 -0.00092 -0.00092 1.23743 D5 -2.92143 -0.00000 0.00000 -0.00112 -0.00112 -2.92255 D6 -0.89032 -0.00000 0.00000 -0.00106 -0.00106 -0.89138 D7 -2.98815 0.00000 0.00000 -0.00082 -0.00082 -2.98897 D8 -0.86474 -0.00000 0.00000 -0.00102 -0.00102 -0.86576 D9 1.16637 -0.00000 0.00000 -0.00096 -0.00096 1.16541 D10 0.40628 0.00000 0.00000 0.00078 0.00078 0.40706 D11 -3.02060 -0.00001 0.00000 0.00048 0.00048 -3.02012 D12 -0.89313 -0.00000 0.00000 0.00071 0.00071 -0.89242 D13 -1.71414 0.00000 0.00000 0.00089 0.00089 -1.71325 D14 1.14216 -0.00001 0.00000 0.00059 0.00059 1.14275 D15 -3.01356 -0.00000 0.00000 0.00082 0.00082 -3.01273 D16 2.57922 0.00000 0.00000 0.00081 0.00081 2.58002 D17 -0.84767 -0.00001 0.00000 0.00051 0.00051 -0.84716 D18 1.27980 -0.00000 0.00000 0.00074 0.00074 1.28054 D19 1.01352 0.00000 0.00000 0.00033 0.00033 1.01384 D20 -1.09150 0.00000 0.00000 0.00035 0.00035 -1.09115 D21 3.13722 0.00000 0.00000 0.00030 0.00030 3.13752 D22 -1.10697 0.00000 0.00000 0.00050 0.00050 -1.10647 D23 3.07120 -0.00000 0.00000 0.00052 0.00052 3.07172 D24 1.01673 -0.00000 0.00000 0.00047 0.00047 1.01720 D25 3.12988 0.00000 0.00000 0.00045 0.00045 3.13033 D26 1.02487 0.00000 0.00000 0.00047 0.00047 1.02534 D27 -1.02960 0.00000 0.00000 0.00042 0.00042 -1.02918 D28 -0.74064 -0.00000 0.00000 0.00015 0.00015 -0.74049 D29 1.39129 -0.00000 0.00000 0.00020 0.00020 1.39149 D30 -2.84574 0.00000 0.00000 0.00022 0.00022 -2.84552 D31 1.36932 -0.00000 0.00000 0.00014 0.00014 1.36946 D32 -2.78194 -0.00000 0.00000 0.00019 0.00019 -2.78175 D33 -0.73578 0.00000 0.00000 0.00021 0.00021 -0.73557 D34 -2.87927 0.00000 0.00000 0.00019 0.00019 -2.87908 D35 -0.74734 0.00000 0.00000 0.00024 0.00024 -0.74710 D36 1.29882 0.00000 0.00000 0.00025 0.00025 1.29907 D37 0.32025 0.00001 0.00000 -0.00009 -0.00009 0.32016 D38 -1.56857 -0.00000 0.00000 -0.00019 -0.00019 -1.56876 D39 -2.94018 -0.00000 0.00000 -0.00024 -0.00024 -2.94042 D40 -1.85558 0.00000 0.00000 -0.00014 -0.00014 -1.85573 D41 2.53878 -0.00000 0.00000 -0.00025 -0.00025 2.53853 D42 1.16717 -0.00000 0.00000 -0.00030 -0.00030 1.16687 D43 2.48619 0.00000 0.00000 -0.00014 -0.00014 2.48605 D44 0.59737 -0.00000 0.00000 -0.00025 -0.00025 0.59712 D45 -0.77424 -0.00000 0.00000 -0.00030 -0.00030 -0.77454 D46 -0.14943 -0.00001 0.00000 -0.00040 -0.00040 -0.14982 D47 -2.99760 -0.00001 0.00000 -0.00014 -0.00014 -2.99775 D48 1.58084 -0.00001 0.00000 -0.00023 -0.00023 1.58061 D49 1.72700 -0.00000 0.00000 -0.00031 -0.00031 1.72669 D50 -1.12118 -0.00000 0.00000 -0.00006 -0.00006 -1.12124 D51 -2.82592 -0.00000 0.00000 -0.00014 -0.00014 -2.82606 D52 3.10994 -0.00000 0.00000 -0.00026 -0.00026 3.10968 D53 0.26176 -0.00000 0.00000 -0.00001 -0.00001 0.26175 D54 -1.44298 -0.00000 0.00000 -0.00009 -0.00009 -1.44307 D55 -0.59596 -0.00002 0.00000 -0.00207 -0.00207 -0.59803 D56 1.59969 0.00001 0.00000 -0.00135 -0.00135 1.59834 D57 -2.81234 -0.00003 0.00000 -0.00217 -0.00217 -2.81450 D58 -0.61669 -0.00000 0.00000 -0.00144 -0.00144 -0.61813 D59 -1.13991 0.00000 0.00000 -0.00006 -0.00006 -1.13997 D60 0.91879 0.00001 0.00000 0.00001 0.00001 0.91880 D61 3.05880 0.00000 0.00000 -0.00005 -0.00005 3.05875 D62 1.71239 -0.00000 0.00000 -0.00035 -0.00035 1.71204 D63 -2.51209 0.00000 0.00000 -0.00028 -0.00028 -2.51237 D64 -0.37209 -0.00000 0.00000 -0.00034 -0.00034 -0.37242 D65 3.00818 -0.00001 0.00000 -0.00034 -0.00034 3.00785 D66 -1.21630 -0.00001 0.00000 -0.00027 -0.00027 -1.21657 D67 0.92370 -0.00001 0.00000 -0.00033 -0.00033 0.92338 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002446 0.001800 NO RMS Displacement 0.000506 0.001200 YES Predicted change in Energy=-2.432159D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000111 -0.000311 -0.000021 2 6 0 -0.000146 0.000237 1.531698 3 6 0 1.425536 -0.000041 2.087855 4 6 0 2.218137 1.211010 1.586674 5 6 0 2.011497 1.510132 0.147980 6 6 0 0.930584 1.032577 -0.606417 7 6 0 0.889796 1.228093 -2.102998 8 1 0 1.239172 0.305608 -2.571995 9 1 0 -0.129680 1.411213 -2.440720 10 1 0 1.531907 2.045408 -2.428825 11 1 0 0.687012 2.116452 -0.090191 12 8 0 3.983577 -0.000152 -0.860258 13 1 0 4.797150 -0.088935 -0.348027 14 1 0 3.747451 -0.903958 -1.104064 15 1 0 2.673438 2.225323 -0.328656 16 1 0 1.977838 2.122027 2.149383 17 1 0 3.296430 1.086103 1.717663 18 1 0 1.938260 -0.914743 1.777762 19 1 0 1.414019 0.004509 3.178342 20 1 0 -0.541362 0.878919 1.897576 21 1 0 -0.546323 -0.873909 1.888997 22 1 0 0.335545 -0.969956 -0.383330 23 1 0 -1.005355 0.154564 -0.395120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531719 0.000000 3 C 2.528055 1.530320 0.000000 4 C 2.984048 2.527800 1.531680 0.000000 5 C 2.519725 2.870743 2.527269 1.483919 0.000000 6 C 1.516691 2.550199 2.927521 2.549368 1.401979 7 C 2.592880 3.938355 4.399838 3.921538 2.530743 8 H 2.871221 4.297610 4.673580 4.367225 3.073373 9 H 2.822456 4.217551 4.991826 4.666072 3.360921 10 H 3.525685 4.713348 4.959392 4.158289 2.675154 11 H 2.227252 2.753375 3.125515 2.444595 1.476011 12 O 4.075293 4.646665 3.903196 3.251333 2.680784 13 H 4.810462 5.153189 4.160432 3.476238 3.250062 14 H 4.009744 4.670042 4.049284 3.748595 3.226296 15 H 3.494013 3.944614 3.514119 2.214638 1.084826 16 H 3.610492 2.965796 2.193626 1.097422 2.093123 17 H 3.872525 3.475788 2.194765 1.093378 2.072380 18 H 2.784442 2.157580 1.093490 2.152596 2.922597 19 H 3.478671 2.170557 1.090558 2.153058 3.436129 20 H 2.160350 1.094926 2.162745 2.796744 3.158576 21 H 2.151779 1.090919 2.165968 3.475705 3.906051 22 H 1.095288 2.172854 2.869769 3.490227 3.040056 23 H 1.091353 2.178736 3.478261 3.928675 3.351704 6 7 8 9 10 6 C 0.000000 7 C 1.509850 0.000000 8 H 2.118303 1.092245 0.000000 9 H 2.152253 1.089458 1.764469 0.000000 10 H 2.169928 1.089254 1.770055 1.778543 0.000000 11 H 1.224990 2.209456 3.121440 2.586375 2.487590 12 O 3.232914 3.553093 3.248890 4.626953 3.557443 13 H 4.034215 4.481284 4.214369 5.559088 4.421194 14 H 3.454354 3.702661 3.147909 4.709438 3.919488 15 H 2.130102 2.706315 3.282529 3.602924 2.397118 16 H 3.142940 4.479475 5.112378 5.100581 4.600512 17 H 3.316842 4.517687 4.821063 5.397784 4.607295 18 H 3.239101 4.555362 4.571473 5.242331 5.159747 19 H 3.951586 5.446515 5.760869 5.994638 5.968207 20 H 2.908644 4.263182 4.845209 4.390174 4.937295 21 H 3.470307 4.734646 4.947696 4.913433 5.611153 22 H 2.100947 2.845324 2.689584 3.181077 3.835069 23 H 2.136215 2.767834 3.130415 2.555475 3.761508 11 12 13 14 15 11 H 0.000000 12 O 3.992537 0.000000 13 H 4.671557 0.965487 0.000000 14 H 4.417816 0.965434 1.528962 0.000000 15 H 2.003648 2.636627 3.141069 3.398112 0.000000 16 H 2.584947 4.193396 4.367371 4.782576 2.575889 17 H 3.337516 2.880590 2.810684 3.482227 2.423502 18 H 3.773991 3.461062 3.657074 3.402678 3.851948 19 H 3.958807 4.786746 4.887697 4.960768 4.337879 20 H 2.644165 5.371544 5.871897 5.530136 4.135681 21 H 3.792171 5.370460 5.845781 5.234101 4.988997 22 H 3.120157 3.804749 4.547897 3.487824 3.959614 23 H 2.608850 5.012956 5.807803 4.920593 4.222083 16 17 18 19 20 16 H 0.000000 17 H 1.731533 0.000000 18 H 3.059679 2.419012 0.000000 19 H 2.420854 2.616658 1.755413 0.000000 20 H 2.820477 3.847589 3.062695 2.495691 0.000000 21 H 3.926171 4.317146 2.487406 2.505388 1.752856 22 H 4.321125 4.172337 2.691108 3.846843 3.064284 23 H 4.386895 4.882312 3.811785 4.318046 2.448762 21 22 23 21 H 0.000000 22 H 2.439341 0.000000 23 H 2.546696 1.750056 0.000000 Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 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 -0.762357 1.290142 -0.644846 2 6 0 -2.026088 0.467011 -0.377262 3 6 0 -1.702487 -1.023410 -0.251531 4 6 0 -0.690819 -1.280116 0.869484 5 6 0 0.422995 -0.300382 0.908921 6 6 0 0.387776 0.954736 0.285236 7 6 0 1.626411 1.815334 0.215961 8 1 0 2.080781 1.671712 -0.766852 9 1 0 1.370180 2.869440 0.316590 10 1 0 2.357763 1.545831 0.976859 11 1 0 -0.025741 1.002705 1.437323 12 8 0 2.133631 -1.576310 -0.713525 13 1 0 2.145597 -2.541546 -0.695051 14 1 0 2.083390 -1.349593 -1.650615 15 1 0 1.275886 -0.516875 1.543392 16 1 0 -1.164180 -1.279315 1.859567 17 1 0 -0.223909 -2.265693 0.791319 18 1 0 -1.288514 -1.388084 -1.195649 19 1 0 -2.607845 -1.599487 -0.057163 20 1 0 -2.506575 0.821456 0.540542 21 1 0 -2.738410 0.633032 -1.186668 22 1 0 -0.392686 1.106803 -1.659432 23 1 0 -0.967368 2.360207 -0.581742 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0691859 1.6367648 1.1453425 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 322 symmetry adapted cartesian basis functions of A symmetry. There are 306 symmetry adapted basis functions of A symmetry. 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.6109362502 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 8.99D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557345/Gau-32296.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000028 0.000009 -0.000046 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. Inv3: Mode=1 IEnd= 8118075. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 286. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 1639 189. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 286. Iteration 1 A^-1*A deviation from orthogonality is 4.27D-15 for 1623 168. Error on total polarization charges = 0.01077 SCF Done: E(RB3LYP) = -350.907892212 A.U. after 6 cycles NFock= 6 Conv=0.39D-08 -V/T= 2.0048 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008266 0.000008618 -0.000005955 2 6 0.000003249 -0.000001483 -0.000002603 3 6 -0.000000458 -0.000001024 0.000001129 4 6 0.000001472 0.000002452 0.000000281 5 6 0.000006102 0.000000752 0.000006618 6 6 -0.000013261 -0.000013065 0.000000565 7 6 0.000009099 0.000004453 -0.000006091 8 1 0.000003356 0.000003059 0.000001445 9 1 0.000002715 0.000003990 -0.000000257 10 1 0.000004363 0.000001967 0.000002404 11 1 0.000003595 0.000003102 -0.000006062 12 8 -0.000013065 -0.000038802 0.000004359 13 1 -0.000002521 0.000015176 -0.000009406 14 1 0.000006694 0.000000647 0.000008538 15 1 0.000016823 0.000006289 0.000007443 16 1 0.000001264 -0.000002158 -0.000003914 17 1 0.000001656 -0.000004643 0.000000738 18 1 -0.000005778 -0.000001808 0.000001917 19 1 -0.000000825 0.000001161 -0.000000251 20 1 -0.000010319 -0.000001218 0.000001661 21 1 0.000001969 0.000001530 -0.000003045 22 1 -0.000008933 -0.000000696 -0.000002052 23 1 0.000001069 0.000011700 0.000002537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038802 RMS 0.000007490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015738 RMS 0.000004085 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- 0.00165 0.00614 0.00636 0.00670 0.01247 Eigenvalues --- 0.01545 0.01754 0.02309 0.02516 0.02758 Eigenvalues --- 0.03241 0.03594 0.04094 0.04100 0.04559 Eigenvalues --- 0.04833 0.04908 0.05275 0.05580 0.05694 Eigenvalues --- 0.06064 0.06219 0.07079 0.08101 0.08115 Eigenvalues --- 0.08551 0.08842 0.09222 0.11237 0.12123 Eigenvalues --- 0.15698 0.15898 0.15993 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16169 0.18873 0.19557 Eigenvalues --- 0.22526 0.22930 0.28170 0.28355 0.28381 Eigenvalues --- 0.30297 0.31369 0.33295 0.33969 0.34209 Eigenvalues --- 0.34249 0.34413 0.34425 0.34554 0.34657 Eigenvalues --- 0.34707 0.34748 0.34848 0.34875 0.34899 Eigenvalues --- 0.43734 0.54310 0.54321 Eigenvectors required to have negative eigenvalues: D57 D55 D58 D56 D5 1 0.44205 0.43860 0.40277 0.39932 0.12573 D6 D13 D8 D9 D15 1 0.12516 -0.11949 0.11601 0.11544 -0.11312 RFO step: Lambda0=1.649712640D-03 Lambda=-9.38094538D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00049225 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89453 0.00000 0.00000 0.00005 0.00005 2.89458 R2 2.86613 0.00000 0.00000 0.00003 0.00003 2.86616 R3 2.06979 0.00000 0.00000 0.00000 0.00000 2.06979 R4 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 R5 2.89189 0.00001 0.00000 0.00002 0.00002 2.89190 R6 2.06911 0.00000 0.00000 0.00000 0.00000 2.06911 R7 2.06154 -0.00000 0.00000 -0.00000 -0.00000 2.06154 R8 2.89446 0.00000 0.00000 -0.00002 -0.00002 2.89443 R9 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 R10 2.06086 -0.00000 0.00000 -0.00000 -0.00000 2.06086 R11 2.80420 -0.00001 0.00000 -0.00004 -0.00004 2.80416 R12 2.07383 -0.00000 0.00000 -0.00000 -0.00000 2.07383 R13 2.06619 0.00000 0.00000 0.00000 0.00000 2.06619 R14 2.64936 0.00001 0.00000 -0.00001 -0.00001 2.64935 R15 5.06595 -0.00000 0.00000 -0.00005 -0.00005 5.06590 R16 2.05002 0.00001 0.00000 0.00001 0.00001 2.05004 R17 2.85320 0.00000 0.00000 0.00000 0.00000 2.85320 R18 2.31490 -0.00000 0.00000 -0.00000 -0.00000 2.31490 R19 2.06404 -0.00000 0.00000 -0.00000 -0.00000 2.06404 R20 2.05878 0.00000 0.00000 0.00000 0.00000 2.05878 R21 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R22 1.82451 -0.00001 0.00000 -0.00000 -0.00000 1.82450 R23 1.82441 -0.00001 0.00000 -0.00000 -0.00000 1.82440 R24 4.98250 0.00000 0.00000 -0.00002 -0.00002 4.98249 A1 1.98196 -0.00000 0.00000 0.00018 0.00018 1.98214 A2 1.92872 -0.00000 0.00000 0.00001 0.00001 1.92873 A3 1.94102 0.00000 0.00000 -0.00009 -0.00009 1.94093 A4 1.84948 0.00000 0.00000 0.00004 0.00004 1.84952 A5 1.90056 0.00000 0.00000 -0.00011 -0.00011 1.90045 A6 1.85572 0.00000 0.00000 -0.00003 -0.00003 1.85569 A7 1.94257 0.00000 0.00000 0.00015 0.00015 1.94272 A8 1.91190 -0.00000 0.00000 0.00003 0.00003 1.91193 A9 1.90426 -0.00000 0.00000 -0.00009 -0.00009 1.90417 A10 1.91686 0.00000 0.00000 0.00005 0.00005 1.91691 A11 1.92543 -0.00000 0.00000 -0.00011 -0.00011 1.92532 A12 1.86098 -0.00000 0.00000 -0.00004 -0.00004 1.86094 A13 1.94231 0.00000 0.00000 0.00007 0.00007 1.94238 A14 1.91125 -0.00000 0.00000 -0.00003 -0.00003 1.91123 A15 1.93217 0.00000 0.00000 -0.00000 -0.00000 1.93217 A16 1.90283 -0.00000 0.00000 -0.00001 -0.00001 1.90282 A17 1.90642 -0.00000 0.00000 -0.00002 -0.00002 1.90639 A18 1.86712 0.00000 0.00000 -0.00001 -0.00001 1.86710 A19 1.98729 -0.00000 0.00000 -0.00006 -0.00006 1.98723 A20 1.95550 0.00000 0.00000 0.00005 0.00005 1.95554 A21 1.96146 -0.00000 0.00000 -0.00002 -0.00002 1.96145 A22 1.87475 -0.00000 0.00000 0.00001 0.00001 1.87477 A23 1.85096 0.00000 0.00000 0.00001 0.00001 1.85097 A24 1.82281 0.00000 0.00000 0.00001 0.00001 1.82282 A25 2.16566 0.00000 0.00000 -0.00002 -0.00002 2.16564 A26 1.71998 -0.00000 0.00000 -0.00000 -0.00000 1.71998 A27 2.06451 -0.00001 0.00000 -0.00004 -0.00004 2.06447 A28 1.74456 0.00000 0.00000 0.00001 0.00001 1.74457 A29 2.04721 0.00001 0.00000 0.00005 0.00005 2.04726 A30 2.08269 0.00000 0.00000 0.00009 0.00009 2.08278 A31 2.05773 0.00001 0.00000 -0.00002 -0.00002 2.05771 A32 1.88819 0.00000 0.00000 -0.00004 -0.00004 1.88815 A33 2.10608 -0.00001 0.00000 -0.00004 -0.00004 2.10604 A34 1.18656 0.00000 0.00000 -0.00002 -0.00002 1.18654 A35 1.87314 -0.00001 0.00000 -0.00003 -0.00003 1.87312 A36 1.88347 -0.00000 0.00000 0.00000 0.00000 1.88347 A37 1.93297 0.00000 0.00000 0.00000 0.00000 1.93297 A38 1.95815 -0.00000 0.00000 -0.00000 -0.00000 1.95815 A39 1.88407 0.00000 0.00000 0.00000 0.00000 1.88408 A40 1.89306 0.00000 0.00000 0.00000 0.00000 1.89306 A41 1.91005 0.00000 0.00000 0.00000 0.00000 1.91005 A42 2.06253 0.00000 0.00000 -0.00010 -0.00010 2.06244 A43 2.02915 0.00000 0.00000 0.00010 0.00010 2.02924 A44 1.82760 0.00000 0.00000 0.00005 0.00005 1.82765 A45 1.97074 -0.00001 0.00000 0.00013 0.00013 1.97086 A46 2.37397 0.00001 0.00000 -0.00006 -0.00006 2.37391 D1 -0.83801 0.00000 0.00000 0.00096 0.00096 -0.83705 D2 1.28520 0.00001 0.00000 0.00114 0.00114 1.28634 D3 -2.96682 0.00000 0.00000 0.00106 0.00106 -2.96576 D4 1.23743 0.00000 0.00000 0.00113 0.00113 1.23856 D5 -2.92255 0.00000 0.00000 0.00131 0.00131 -2.92124 D6 -0.89138 0.00000 0.00000 0.00123 0.00123 -0.89015 D7 -2.98897 0.00000 0.00000 0.00104 0.00104 -2.98793 D8 -0.86576 0.00000 0.00000 0.00122 0.00122 -0.86455 D9 1.16541 0.00000 0.00000 0.00114 0.00114 1.16654 D10 0.40706 -0.00000 0.00000 -0.00087 -0.00087 0.40619 D11 -3.02012 -0.00001 0.00000 -0.00076 -0.00076 -3.02088 D12 -0.89242 -0.00000 0.00000 -0.00084 -0.00084 -0.89326 D13 -1.71325 0.00000 0.00000 -0.00101 -0.00101 -1.71427 D14 1.14275 -0.00000 0.00000 -0.00090 -0.00090 1.14185 D15 -3.01273 -0.00000 0.00000 -0.00098 -0.00098 -3.01372 D16 2.58002 -0.00000 0.00000 -0.00094 -0.00094 2.57908 D17 -0.84716 -0.00000 0.00000 -0.00083 -0.00083 -0.84799 D18 1.28054 -0.00000 0.00000 -0.00091 -0.00091 1.27963 D19 1.01384 -0.00000 0.00000 -0.00032 -0.00032 1.01352 D20 -1.09115 -0.00000 0.00000 -0.00034 -0.00034 -1.09150 D21 3.13752 -0.00000 0.00000 -0.00031 -0.00031 3.13721 D22 -1.10647 -0.00000 0.00000 -0.00049 -0.00049 -1.10696 D23 3.07172 -0.00000 0.00000 -0.00051 -0.00051 3.07121 D24 1.01720 -0.00000 0.00000 -0.00048 -0.00048 1.01673 D25 3.13033 -0.00000 0.00000 -0.00041 -0.00041 3.12992 D26 1.02534 -0.00000 0.00000 -0.00043 -0.00043 1.02491 D27 -1.02918 -0.00000 0.00000 -0.00040 -0.00040 -1.02957 D28 -0.74049 0.00000 0.00000 -0.00039 -0.00039 -0.74088 D29 1.39149 -0.00000 0.00000 -0.00038 -0.00038 1.39111 D30 -2.84552 0.00000 0.00000 -0.00034 -0.00034 -2.84586 D31 1.36946 0.00000 0.00000 -0.00038 -0.00038 1.36908 D32 -2.78175 -0.00000 0.00000 -0.00037 -0.00037 -2.78212 D33 -0.73557 0.00000 0.00000 -0.00033 -0.00033 -0.73591 D34 -2.87908 -0.00000 0.00000 -0.00041 -0.00041 -2.87949 D35 -0.74710 -0.00000 0.00000 -0.00040 -0.00040 -0.74750 D36 1.29907 -0.00000 0.00000 -0.00037 -0.00037 1.29871 D37 0.32016 0.00000 0.00000 0.00048 0.00048 0.32064 D38 -1.56876 0.00000 0.00000 0.00047 0.00047 -1.56829 D39 -2.94042 0.00000 0.00000 0.00046 0.00046 -2.93996 D40 -1.85573 -0.00000 0.00000 0.00045 0.00045 -1.85528 D41 2.53853 0.00000 0.00000 0.00044 0.00044 2.53897 D42 1.16687 0.00000 0.00000 0.00043 0.00043 1.16730 D43 2.48605 0.00000 0.00000 0.00042 0.00042 2.48647 D44 0.59712 0.00000 0.00000 0.00042 0.00042 0.59754 D45 -0.77454 0.00000 0.00000 0.00041 0.00041 -0.77413 D46 -0.14982 -0.00000 0.00000 0.00015 0.00015 -0.14967 D47 -2.99775 -0.00000 0.00000 0.00004 0.00004 -2.99771 D48 1.58061 -0.00000 0.00000 0.00007 0.00007 1.58068 D49 1.72669 -0.00000 0.00000 0.00015 0.00015 1.72684 D50 -1.12124 -0.00000 0.00000 0.00004 0.00004 -1.12120 D51 -2.82606 -0.00000 0.00000 0.00007 0.00007 -2.82599 D52 3.10968 0.00000 0.00000 0.00018 0.00018 3.10986 D53 0.26175 -0.00000 0.00000 0.00006 0.00006 0.26181 D54 -1.44307 0.00000 0.00000 0.00009 0.00009 -1.44298 D55 -0.59803 -0.00001 0.00000 0.00061 0.00061 -0.59742 D56 1.59834 -0.00001 0.00000 0.00068 0.00068 1.59903 D57 -2.81450 -0.00002 0.00000 0.00063 0.00063 -2.81388 D58 -0.61813 -0.00001 0.00000 0.00070 0.00070 -0.61743 D59 -1.13997 -0.00000 0.00000 -0.00003 -0.00003 -1.13999 D60 0.91880 0.00000 0.00000 -0.00002 -0.00002 0.91878 D61 3.05875 0.00000 0.00000 -0.00002 -0.00002 3.05873 D62 1.71204 -0.00000 0.00000 0.00011 0.00011 1.71215 D63 -2.51237 0.00000 0.00000 0.00011 0.00011 -2.51226 D64 -0.37242 0.00000 0.00000 0.00011 0.00011 -0.37231 D65 3.00785 -0.00000 0.00000 0.00006 0.00006 3.00791 D66 -1.21657 -0.00000 0.00000 0.00007 0.00007 -1.21650 D67 0.92338 -0.00000 0.00000 0.00007 0.00007 0.92344 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002141 0.001800 NO RMS Displacement 0.000492 0.001200 YES Predicted change in Energy= 1.161074D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000170 0.000034 0.000020 2 6 0 0.000036 -0.000107 1.531765 3 6 0 1.425808 -0.000018 2.087714 4 6 0 2.218030 1.211316 1.586653 5 6 0 2.011500 1.510242 0.147926 6 6 0 0.930597 1.032637 -0.606448 7 6 0 0.889969 1.227917 -2.103065 8 1 0 1.239207 0.305290 -2.571884 9 1 0 -0.129443 1.411184 -2.440901 10 1 0 1.532267 2.045056 -2.428968 11 1 0 0.687116 2.116640 -0.090449 12 8 0 3.983540 -0.000285 -0.859960 13 1 0 4.796840 -0.089403 -0.347356 14 1 0 3.747331 -0.903942 -1.104227 15 1 0 2.673530 2.225346 -0.328734 16 1 0 1.977310 2.122282 2.149263 17 1 0 3.296346 1.086793 1.717819 18 1 0 1.938744 -0.914528 1.777413 19 1 0 1.414449 0.004352 3.178204 20 1 0 -0.541606 0.878070 1.898228 21 1 0 -0.545582 -0.874733 1.888742 22 1 0 0.334471 -0.969671 -0.383833 23 1 0 -1.005696 0.155697 -0.394614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531744 0.000000 3 C 2.528217 1.530329 0.000000 4 C 2.984128 2.527856 1.531667 0.000000 5 C 2.519805 2.870914 2.527191 1.483896 0.000000 6 C 1.516707 2.550384 2.927477 2.549334 1.401976 7 C 2.592878 3.938529 4.399725 3.921485 2.530711 8 H 2.871224 4.297528 4.673316 4.367197 3.073387 9 H 2.822437 4.217888 4.991858 4.666023 3.360873 10 H 3.525686 4.713579 4.959241 4.158197 2.675083 11 H 2.227234 2.753957 3.125748 2.444582 1.475986 12 O 4.075477 4.646359 3.902662 3.251295 2.680759 13 H 4.810403 5.152514 4.159497 3.475993 3.249968 14 H 4.010025 4.669860 4.049078 3.748855 3.226342 15 H 3.494104 3.944828 3.514011 2.214598 1.084833 16 H 3.610209 2.965713 2.193650 1.097422 2.093110 17 H 3.872841 3.475864 2.194741 1.093379 2.072367 18 H 2.784769 2.157568 1.093490 2.152581 2.922333 19 H 3.478796 2.170564 1.090558 2.153029 3.436096 20 H 2.160391 1.094927 2.162790 2.797091 3.159358 21 H 2.151735 1.090918 2.165894 3.475688 3.906048 22 H 1.095288 2.172882 2.870503 3.491033 3.040585 23 H 1.091352 2.178694 3.478277 3.928379 3.351509 6 7 8 9 10 6 C 0.000000 7 C 1.509850 0.000000 8 H 2.118304 1.092245 0.000000 9 H 2.152254 1.089459 1.764471 0.000000 10 H 2.169926 1.089254 1.770055 1.778544 0.000000 11 H 1.224990 2.209435 3.121428 2.586322 2.487584 12 O 3.232903 3.553023 3.248912 4.626905 3.557238 13 H 4.034098 4.481238 4.214387 5.559043 4.421137 14 H 3.454290 3.702300 3.147530 4.709128 3.918933 15 H 2.130139 2.706327 3.282623 3.602883 2.397074 16 H 3.142750 4.479341 5.112287 5.100360 4.600459 17 H 3.316914 4.517712 4.821215 5.397797 4.607177 18 H 3.238921 4.555010 4.570962 5.242186 5.159264 19 H 3.951591 5.446466 5.760623 5.994757 5.968143 20 H 2.909411 4.264053 4.845747 4.391142 4.938363 21 H 3.470323 4.734604 4.947233 4.913695 5.611172 22 H 2.100991 2.844949 2.689171 3.180442 3.834823 23 H 2.136148 2.768033 3.130890 2.555652 3.761586 11 12 13 14 15 11 H 0.000000 12 O 3.992484 0.000000 13 H 4.671452 0.965485 0.000000 14 H 4.417757 0.965432 1.528986 0.000000 15 H 2.003606 2.636619 3.141155 3.398070 0.000000 16 H 2.584752 4.193527 4.367425 4.782907 2.576007 17 H 3.337440 2.880784 2.810670 3.482866 2.423341 18 H 3.774052 3.460169 3.655707 3.402197 3.851568 19 H 3.959150 4.786127 4.886607 4.960498 4.337823 20 H 2.645496 5.371783 5.871768 5.530396 4.136618 21 H 3.792764 5.369635 5.844515 5.233338 4.989025 22 H 3.120216 3.805537 4.548510 3.488682 3.960096 23 H 2.608338 5.013318 5.807903 4.921143 4.221906 16 17 18 19 20 16 H 0.000000 17 H 1.731542 0.000000 18 H 3.059735 2.419074 0.000000 19 H 2.420983 2.616474 1.755403 0.000000 20 H 2.820642 3.847855 3.062702 2.495571 0.000000 21 H 3.926188 4.317084 2.487138 2.505439 1.752832 22 H 4.321535 4.173570 2.692159 3.847490 3.064222 23 H 4.386011 4.882303 3.812193 4.317990 2.448331 21 22 23 21 H 0.000000 22 H 2.438874 0.000000 23 H 2.547000 1.750034 0.000000 Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 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 -0.762391 1.290485 -0.644500 2 6 0 -2.026050 0.466981 -0.377577 3 6 0 -1.702304 -1.023391 -0.251534 4 6 0 -0.690918 -1.279910 0.869760 5 6 0 0.423041 -0.300367 0.908999 6 6 0 0.387904 0.954734 0.285282 7 6 0 1.626698 1.815086 0.215769 8 1 0 2.080804 1.671439 -0.767161 9 1 0 1.370706 2.869237 0.316536 10 1 0 2.358175 1.545378 0.976475 11 1 0 -0.025344 1.002788 1.437461 12 8 0 2.133210 -1.576610 -0.713651 13 1 0 2.144592 -2.541856 -0.695457 14 1 0 2.083335 -1.349546 -1.650675 15 1 0 1.275977 -0.517009 1.543373 16 1 0 -1.164425 -1.278679 1.859771 17 1 0 -0.224173 -2.265596 0.791991 18 1 0 -1.288056 -1.388136 -1.195504 19 1 0 -2.607649 -1.599547 -0.057339 20 1 0 -2.507284 0.821443 0.539830 21 1 0 -2.737858 0.632722 -1.187492 22 1 0 -0.392739 1.108072 -1.659261 23 1 0 -0.967621 2.360456 -0.580529 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0690490 1.6368461 1.1453854 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 322 symmetry adapted cartesian basis functions of A symmetry. There are 306 symmetry adapted basis functions of A symmetry. 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.6098536410 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 8.99D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557345/Gau-32296.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000003 -0.000013 0.000048 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. Inv3: Mode=1 IEnd= 8118075. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 282. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1639 189. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 276. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1602 218. Error on total polarization charges = 0.01077 SCF Done: E(RB3LYP) = -350.907892238 A.U. after 6 cycles NFock= 6 Conv=0.42D-08 -V/T= 2.0048 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002214 0.000004470 -0.000005545 2 6 -0.000000749 0.000006915 0.000001221 3 6 -0.000005159 -0.000002366 -0.000001970 4 6 0.000007193 -0.000005593 0.000003454 5 6 0.000005160 0.000008182 0.000002674 6 6 -0.000017499 -0.000007061 0.000007488 7 6 0.000003944 0.000002701 -0.000006683 8 1 0.000003324 0.000003338 0.000001351 9 1 0.000002882 0.000003078 -0.000001683 10 1 0.000003526 0.000002241 0.000002913 11 1 0.000006885 0.000000103 -0.000004898 12 8 -0.000015253 -0.000032816 0.000003539 13 1 -0.000002056 0.000011049 -0.000009991 14 1 0.000009642 -0.000000910 0.000010702 15 1 0.000011674 -0.000000884 0.000001457 16 1 -0.000000647 -0.000004316 0.000000042 17 1 0.000000100 -0.000004175 0.000003326 18 1 -0.000001712 0.000000012 -0.000000242 19 1 -0.000005598 -0.000001475 -0.000000089 20 1 0.000001099 0.000005247 -0.000001723 21 1 -0.000004929 0.000003547 -0.000002146 22 1 -0.000001781 0.000005234 -0.000002718 23 1 -0.000002260 0.000003477 -0.000000478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032816 RMS 0.000006667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014951 RMS 0.000003244 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- 0.00113 0.00262 0.00634 0.00657 0.01251 Eigenvalues --- 0.01544 0.01766 0.02302 0.02522 0.02767 Eigenvalues --- 0.03137 0.03601 0.04098 0.04115 0.04559 Eigenvalues --- 0.04834 0.04907 0.05276 0.05579 0.05694 Eigenvalues --- 0.06061 0.06220 0.07080 0.08101 0.08116 Eigenvalues --- 0.08552 0.08845 0.09219 0.11224 0.12123 Eigenvalues --- 0.15691 0.15888 0.15979 0.16000 0.16000 Eigenvalues --- 0.16000 0.16050 0.16169 0.18870 0.19543 Eigenvalues --- 0.22495 0.22937 0.28172 0.28353 0.28381 Eigenvalues --- 0.30299 0.31362 0.33296 0.33969 0.34209 Eigenvalues --- 0.34249 0.34413 0.34425 0.34553 0.34657 Eigenvalues --- 0.34707 0.34748 0.34848 0.34875 0.34899 Eigenvalues --- 0.43748 0.54310 0.54322 Eigenvectors required to have negative eigenvalues: D55 D57 D56 D58 A45 1 0.51750 0.51573 0.43708 0.43531 0.10756 A42 D65 A46 D67 D62 1 -0.09069 0.07426 -0.07348 0.06890 0.06530 RFO step: Lambda0=1.133126623D-03 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005982 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89458 0.00000 0.00000 -0.00000 -0.00000 2.89457 R2 2.86616 -0.00001 0.00000 -0.00003 -0.00003 2.86613 R3 2.06979 -0.00000 0.00000 -0.00000 -0.00000 2.06979 R4 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R5 2.89190 0.00000 0.00000 -0.00000 -0.00000 2.89190 R6 2.06911 0.00000 0.00000 0.00000 0.00000 2.06911 R7 2.06154 0.00000 0.00000 0.00000 0.00000 2.06154 R8 2.89443 0.00000 0.00000 0.00001 0.00001 2.89444 R9 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 R10 2.06086 0.00000 0.00000 0.00000 0.00000 2.06086 R11 2.80416 0.00000 0.00000 0.00001 0.00001 2.80417 R12 2.07383 -0.00000 0.00000 -0.00000 -0.00000 2.07382 R13 2.06619 0.00000 0.00000 0.00000 0.00000 2.06619 R14 2.64935 0.00001 0.00000 0.00002 0.00002 2.64937 R15 5.06590 0.00000 0.00000 0.00000 0.00000 5.06590 R16 2.05004 0.00000 0.00000 0.00001 0.00001 2.05005 R17 2.85320 0.00000 0.00000 0.00001 0.00001 2.85321 R18 2.31490 -0.00000 0.00000 -0.00001 -0.00001 2.31488 R19 2.06404 -0.00000 0.00000 -0.00000 -0.00000 2.06404 R20 2.05878 0.00000 0.00000 0.00000 0.00000 2.05878 R21 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R22 1.82450 -0.00001 0.00000 -0.00001 -0.00001 1.82449 R23 1.82440 -0.00001 0.00000 -0.00001 -0.00001 1.82439 R24 4.98249 0.00000 0.00000 -0.00002 -0.00002 4.98247 A1 1.98214 -0.00000 0.00000 -0.00002 -0.00002 1.98212 A2 1.92873 0.00000 0.00000 0.00002 0.00002 1.92875 A3 1.94093 -0.00000 0.00000 -0.00001 -0.00001 1.94092 A4 1.84952 -0.00000 0.00000 -0.00001 -0.00001 1.84951 A5 1.90045 0.00000 0.00000 0.00002 0.00002 1.90047 A6 1.85569 -0.00000 0.00000 0.00000 0.00000 1.85569 A7 1.94272 0.00000 0.00000 0.00001 0.00001 1.94274 A8 1.91193 0.00000 0.00000 0.00000 0.00000 1.91193 A9 1.90417 -0.00000 0.00000 -0.00001 -0.00001 1.90416 A10 1.91691 -0.00000 0.00000 -0.00001 -0.00001 1.91691 A11 1.92532 -0.00000 0.00000 -0.00000 -0.00000 1.92532 A12 1.86094 0.00000 0.00000 0.00001 0.00001 1.86095 A13 1.94238 0.00000 0.00000 0.00001 0.00001 1.94239 A14 1.91123 0.00000 0.00000 0.00002 0.00002 1.91125 A15 1.93217 -0.00000 0.00000 -0.00003 -0.00003 1.93214 A16 1.90282 -0.00000 0.00000 -0.00001 -0.00001 1.90282 A17 1.90639 0.00000 0.00000 -0.00000 -0.00000 1.90639 A18 1.86710 0.00000 0.00000 0.00000 0.00000 1.86710 A19 1.98723 -0.00000 0.00000 -0.00000 -0.00000 1.98723 A20 1.95554 -0.00000 0.00000 -0.00002 -0.00002 1.95553 A21 1.96145 0.00000 0.00000 0.00000 0.00000 1.96145 A22 1.87477 0.00000 0.00000 0.00000 0.00000 1.87477 A23 1.85097 0.00000 0.00000 0.00002 0.00002 1.85098 A24 1.82282 -0.00000 0.00000 0.00000 0.00000 1.82282 A25 2.16564 -0.00000 0.00000 0.00001 0.00001 2.16565 A26 1.71998 -0.00000 0.00000 -0.00002 -0.00002 1.71996 A27 2.06447 -0.00000 0.00000 -0.00002 -0.00002 2.06445 A28 1.74457 0.00000 0.00000 0.00000 0.00000 1.74457 A29 2.04726 0.00000 0.00000 0.00002 0.00002 2.04728 A30 2.08278 0.00000 0.00000 0.00001 0.00001 2.08279 A31 2.05771 0.00001 0.00000 0.00002 0.00002 2.05772 A32 1.88815 0.00000 0.00000 0.00002 0.00002 1.88817 A33 2.10604 -0.00001 0.00000 -0.00003 -0.00003 2.10601 A34 1.18654 0.00000 0.00000 0.00000 0.00000 1.18655 A35 1.87312 -0.00000 0.00000 -0.00002 -0.00002 1.87309 A36 1.88347 -0.00000 0.00000 0.00000 0.00000 1.88347 A37 1.93297 0.00000 0.00000 0.00001 0.00001 1.93299 A38 1.95815 -0.00000 0.00000 -0.00002 -0.00002 1.95812 A39 1.88408 0.00000 0.00000 0.00001 0.00001 1.88409 A40 1.89306 0.00000 0.00000 0.00000 0.00000 1.89307 A41 1.91005 0.00000 0.00000 -0.00000 -0.00000 1.91005 A42 2.06244 0.00000 0.00000 -0.00002 -0.00002 2.06242 A43 2.02924 0.00001 0.00000 0.00008 0.00008 2.02933 A44 1.82765 0.00000 0.00000 0.00005 0.00005 1.82769 A45 1.97086 -0.00001 0.00000 0.00003 0.00003 1.97089 A46 2.37391 0.00001 0.00000 0.00002 0.00002 2.37393 D1 -0.83705 -0.00000 0.00000 -0.00004 -0.00004 -0.83709 D2 1.28634 0.00000 0.00000 -0.00004 -0.00004 1.28630 D3 -2.96576 0.00000 0.00000 -0.00004 -0.00004 -2.96580 D4 1.23856 -0.00000 0.00000 -0.00006 -0.00006 1.23850 D5 -2.92124 -0.00000 0.00000 -0.00005 -0.00005 -2.92129 D6 -0.89015 -0.00000 0.00000 -0.00005 -0.00005 -0.89020 D7 -2.98793 -0.00000 0.00000 -0.00005 -0.00005 -2.98798 D8 -0.86455 -0.00000 0.00000 -0.00004 -0.00004 -0.86459 D9 1.16654 -0.00000 0.00000 -0.00004 -0.00004 1.16650 D10 0.40619 0.00000 0.00000 0.00006 0.00006 0.40625 D11 -3.02088 -0.00000 0.00000 0.00005 0.00005 -3.02083 D12 -0.89326 -0.00000 0.00000 0.00004 0.00004 -0.89322 D13 -1.71427 0.00000 0.00000 0.00005 0.00005 -1.71421 D14 1.14185 -0.00000 0.00000 0.00004 0.00004 1.14189 D15 -3.01372 -0.00000 0.00000 0.00004 0.00004 -3.01368 D16 2.57908 0.00000 0.00000 0.00005 0.00005 2.57914 D17 -0.84799 -0.00000 0.00000 0.00004 0.00004 -0.84795 D18 1.27963 -0.00000 0.00000 0.00004 0.00004 1.27967 D19 1.01352 0.00000 0.00000 -0.00002 -0.00002 1.01350 D20 -1.09150 0.00000 0.00000 -0.00004 -0.00004 -1.09153 D21 3.13721 0.00000 0.00000 -0.00003 -0.00003 3.13718 D22 -1.10696 0.00000 0.00000 -0.00003 -0.00003 -1.10699 D23 3.07121 0.00000 0.00000 -0.00005 -0.00005 3.07116 D24 1.01673 0.00000 0.00000 -0.00004 -0.00004 1.01669 D25 3.12992 0.00000 0.00000 -0.00003 -0.00003 3.12989 D26 1.02491 0.00000 0.00000 -0.00005 -0.00005 1.02486 D27 -1.02957 0.00000 0.00000 -0.00004 -0.00004 -1.02962 D28 -0.74088 0.00000 0.00000 0.00008 0.00008 -0.74080 D29 1.39111 -0.00000 0.00000 0.00006 0.00006 1.39118 D30 -2.84586 -0.00000 0.00000 0.00006 0.00006 -2.84580 D31 1.36908 0.00000 0.00000 0.00011 0.00011 1.36919 D32 -2.78212 0.00000 0.00000 0.00010 0.00010 -2.78202 D33 -0.73591 0.00000 0.00000 0.00009 0.00009 -0.73581 D34 -2.87949 0.00000 0.00000 0.00011 0.00011 -2.87938 D35 -0.74750 0.00000 0.00000 0.00010 0.00010 -0.74741 D36 1.29871 0.00000 0.00000 0.00009 0.00009 1.29880 D37 0.32064 -0.00000 0.00000 -0.00006 -0.00006 0.32059 D38 -1.56829 -0.00000 0.00000 -0.00005 -0.00005 -1.56834 D39 -2.93996 0.00000 0.00000 -0.00003 -0.00003 -2.93998 D40 -1.85528 0.00000 0.00000 -0.00003 -0.00003 -1.85531 D41 2.53897 0.00000 0.00000 -0.00002 -0.00002 2.53895 D42 1.16730 0.00000 0.00000 -0.00000 -0.00000 1.16730 D43 2.48647 0.00000 0.00000 -0.00004 -0.00004 2.48643 D44 0.59754 -0.00000 0.00000 -0.00004 -0.00004 0.59750 D45 -0.77413 0.00000 0.00000 -0.00001 -0.00001 -0.77415 D46 -0.14967 -0.00000 0.00000 -0.00002 -0.00002 -0.14969 D47 -2.99771 -0.00000 0.00000 -0.00001 -0.00001 -2.99772 D48 1.58068 0.00000 0.00000 0.00001 0.00001 1.58069 D49 1.72684 -0.00000 0.00000 -0.00004 -0.00004 1.72681 D50 -1.12120 -0.00000 0.00000 -0.00003 -0.00003 -1.12123 D51 -2.82599 -0.00000 0.00000 -0.00001 -0.00001 -2.82601 D52 3.10986 -0.00000 0.00000 -0.00005 -0.00005 3.10981 D53 0.26181 -0.00000 0.00000 -0.00004 -0.00004 0.26178 D54 -1.44298 -0.00000 0.00000 -0.00002 -0.00002 -1.44300 D55 -0.59742 -0.00001 0.00000 0.00013 0.00013 -0.59729 D56 1.59903 -0.00001 0.00000 0.00027 0.00027 1.59930 D57 -2.81388 -0.00001 0.00000 0.00013 0.00013 -2.81374 D58 -0.61743 -0.00001 0.00000 0.00027 0.00027 -0.61716 D59 -1.13999 -0.00000 0.00000 0.00005 0.00005 -1.13995 D60 0.91878 0.00000 0.00000 0.00006 0.00006 0.91884 D61 3.05873 -0.00000 0.00000 0.00005 0.00005 3.05878 D62 1.71215 -0.00000 0.00000 0.00004 0.00004 1.71219 D63 -2.51226 0.00000 0.00000 0.00005 0.00005 -2.51220 D64 -0.37231 -0.00000 0.00000 0.00004 0.00004 -0.37227 D65 3.00791 -0.00000 0.00000 0.00002 0.00002 3.00793 D66 -1.21650 -0.00000 0.00000 0.00004 0.00004 -1.21646 D67 0.92344 -0.00000 0.00000 0.00003 0.00003 0.92348 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000417 0.001800 YES RMS Displacement 0.000060 0.001200 YES Predicted change in Energy= 8.013273D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5317 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5167 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0953 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0914 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5303 -DE/DX = 0.0 ! ! R6 R(2,20) 1.0949 -DE/DX = 0.0 ! ! R7 R(2,21) 1.0909 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5317 -DE/DX = 0.0 ! ! R9 R(3,18) 1.0935 -DE/DX = 0.0 ! ! R10 R(3,19) 1.0906 -DE/DX = 0.0 ! ! R11 R(4,5) 1.4839 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0974 -DE/DX = 0.0 ! ! R13 R(4,17) 1.0934 -DE/DX = 0.0 ! ! R14 R(5,6) 1.402 -DE/DX = 0.0 ! ! R15 R(5,12) 2.6808 -DE/DX = 0.0 ! ! R16 R(5,15) 1.0848 -DE/DX = 0.0 ! ! R17 R(6,7) 1.5099 -DE/DX = 0.0 ! ! R18 R(6,11) 1.225 -DE/DX = 0.0 ! ! R19 R(7,8) 1.0922 -DE/DX = 0.0 ! ! R20 R(7,9) 1.0895 -DE/DX = 0.0 ! ! R21 R(7,10) 1.0893 -DE/DX = 0.0 ! ! R22 R(12,13) 0.9655 -DE/DX = 0.0 ! ! R23 R(12,14) 0.9654 -DE/DX = 0.0 ! ! R24 R(12,15) 2.6366 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.5681 -DE/DX = 0.0 ! ! A2 A(2,1,22) 110.5079 -DE/DX = 0.0 ! ! A3 A(2,1,23) 111.207 -DE/DX = 0.0 ! ! A4 A(6,1,22) 105.9697 -DE/DX = 0.0 ! ! A5 A(6,1,23) 108.888 -DE/DX = 0.0 ! ! A6 A(22,1,23) 106.3231 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.3099 -DE/DX = 0.0 ! ! A8 A(1,2,20) 109.5453 -DE/DX = 0.0 ! ! A9 A(1,2,21) 109.1009 -DE/DX = 0.0 ! ! A10 A(3,2,20) 109.8311 -DE/DX = 0.0 ! ! A11 A(3,2,21) 110.3127 -DE/DX = 0.0 ! ! A12 A(20,2,21) 106.624 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.2902 -DE/DX = 0.0 ! ! A14 A(2,3,18) 109.5053 -DE/DX = 0.0 ! ! A15 A(2,3,19) 110.7053 -DE/DX = 0.0 ! ! A16 A(4,3,18) 109.0238 -DE/DX = 0.0 ! ! A17 A(4,3,19) 109.2282 -DE/DX = 0.0 ! ! A18 A(18,3,19) 106.9771 -DE/DX = 0.0 ! ! A19 A(3,4,5) 113.86 -DE/DX = 0.0 ! ! A20 A(3,4,16) 112.0445 -DE/DX = 0.0 ! ! A21 A(3,4,17) 112.3826 -DE/DX = 0.0 ! ! A22 A(5,4,16) 107.4162 -DE/DX = 0.0 ! ! A23 A(5,4,17) 106.0525 -DE/DX = 0.0 ! ! A24 A(16,4,17) 104.44 -DE/DX = 0.0 ! ! A25 A(4,5,6) 124.0821 -DE/DX = 0.0 ! ! A26 A(4,5,12) 98.5476 -DE/DX = 0.0 ! ! A27 A(4,5,15) 118.2855 -DE/DX = 0.0 ! ! A28 A(6,5,12) 99.9566 -DE/DX = 0.0 ! ! A29 A(6,5,15) 117.2993 -DE/DX = 0.0 ! ! A30 A(1,6,5) 119.3347 -DE/DX = 0.0 ! ! A31 A(1,6,7) 117.8978 -DE/DX = 0.0 ! ! A32 A(1,6,11) 108.1832 -DE/DX = 0.0 ! ! A33 A(5,6,7) 120.667 -DE/DX = 0.0 ! ! A34 A(5,6,11) 67.9838 -DE/DX = 0.0 ! ! A35 A(7,6,11) 107.3216 -DE/DX = 0.0 ! ! A36 A(6,7,8) 107.9151 -DE/DX = 0.0 ! ! A37 A(6,7,9) 110.7513 -DE/DX = 0.0 ! ! A38 A(6,7,10) 112.1935 -DE/DX = 0.0 ! ! A39 A(8,7,9) 107.9496 -DE/DX = 0.0 ! ! A40 A(8,7,10) 108.4646 -DE/DX = 0.0 ! ! A41 A(9,7,10) 109.4377 -DE/DX = 0.0 ! ! A42 A(5,12,13) 118.1688 -DE/DX = 0.0 ! ! A43 A(5,12,14) 116.2671 -DE/DX = 0.0 ! ! A44 A(13,12,14) 104.7164 -DE/DX = 0.0 ! ! A45 A(13,12,15) 112.9222 -DE/DX = 0.0 ! ! A46 A(14,12,15) 136.0152 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -47.9595 -DE/DX = 0.0 ! ! D2 D(6,1,2,20) 73.7017 -DE/DX = 0.0 ! ! D3 D(6,1,2,21) -169.9255 -DE/DX = 0.0 ! ! D4 D(22,1,2,3) 70.9642 -DE/DX = 0.0 ! ! D5 D(22,1,2,20) -167.3746 -DE/DX = 0.0 ! ! D6 D(22,1,2,21) -51.0018 -DE/DX = 0.0 ! ! D7 D(23,1,2,3) -171.196 -DE/DX = 0.0 ! ! D8 D(23,1,2,20) -49.5348 -DE/DX = 0.0 ! ! D9 D(23,1,2,21) 66.838 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 23.2731 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) -173.0835 -DE/DX = 0.0 ! ! D12 D(2,1,6,11) -51.1801 -DE/DX = 0.0 ! ! D13 D(22,1,6,5) -98.2202 -DE/DX = 0.0 ! ! D14 D(22,1,6,7) 65.4233 -DE/DX = 0.0 ! ! D15 D(22,1,6,11) -172.6734 -DE/DX = 0.0 ! ! D16 D(23,1,6,5) 147.7706 -DE/DX = 0.0 ! ! D17 D(23,1,6,7) -48.586 -DE/DX = 0.0 ! ! D18 D(23,1,6,11) 73.3173 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 58.0705 -DE/DX = 0.0 ! ! D20 D(1,2,3,18) -62.5381 -DE/DX = 0.0 ! ! D21 D(1,2,3,19) 179.7489 -DE/DX = 0.0 ! ! D22 D(20,2,3,4) -63.4243 -DE/DX = 0.0 ! ! D23 D(20,2,3,18) 175.9671 -DE/DX = 0.0 ! ! D24 D(20,2,3,19) 58.2541 -DE/DX = 0.0 ! ! D25 D(21,2,3,4) 179.3313 -DE/DX = 0.0 ! ! D26 D(21,2,3,18) 58.7227 -DE/DX = 0.0 ! ! D27 D(21,2,3,19) -58.9902 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -42.4491 -DE/DX = 0.0 ! ! D29 D(2,3,4,16) 79.7049 -DE/DX = 0.0 ! ! D30 D(2,3,4,17) -163.0558 -DE/DX = 0.0 ! ! D31 D(18,3,4,5) 78.4423 -DE/DX = 0.0 ! ! D32 D(18,3,4,16) -159.4037 -DE/DX = 0.0 ! ! D33 D(18,3,4,17) -42.1643 -DE/DX = 0.0 ! ! D34 D(19,3,4,5) -164.9828 -DE/DX = 0.0 ! ! D35 D(19,3,4,16) -42.8289 -DE/DX = 0.0 ! ! D36 D(19,3,4,17) 74.4105 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 18.3715 -DE/DX = 0.0 ! ! D38 D(3,4,5,12) -89.8564 -DE/DX = 0.0 ! ! D39 D(3,4,5,15) -168.4473 -DE/DX = 0.0 ! ! D40 D(16,4,5,6) -106.2996 -DE/DX = 0.0 ! ! D41 D(16,4,5,12) 145.4725 -DE/DX = 0.0 ! ! D42 D(16,4,5,15) 66.8816 -DE/DX = 0.0 ! ! D43 D(17,4,5,6) 142.4644 -DE/DX = 0.0 ! ! D44 D(17,4,5,12) 34.2365 -DE/DX = 0.0 ! ! D45 D(17,4,5,15) -44.3544 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -8.5753 -DE/DX = 0.0 ! ! D47 D(4,5,6,7) -171.7561 -DE/DX = 0.0 ! ! D48 D(4,5,6,11) 90.5663 -DE/DX = 0.0 ! ! D49 D(12,5,6,1) 98.9408 -DE/DX = 0.0 ! ! D50 D(12,5,6,7) -64.24 -DE/DX = 0.0 ! ! D51 D(12,5,6,11) -161.9176 -DE/DX = 0.0 ! ! D52 D(15,5,6,1) 178.1816 -DE/DX = 0.0 ! ! D53 D(15,5,6,7) 15.0008 -DE/DX = 0.0 ! ! D54 D(15,5,6,11) -82.6767 -DE/DX = 0.0 ! ! D55 D(4,5,12,13) -34.2297 -DE/DX = 0.0 ! ! D56 D(4,5,12,14) 91.6174 -DE/DX = 0.0 ! ! D57 D(6,5,12,13) -161.2232 -DE/DX = 0.0 ! ! D58 D(6,5,12,14) -35.3761 -DE/DX = 0.0 ! ! D59 D(1,6,7,8) -65.3168 -DE/DX = 0.0 ! ! D60 D(1,6,7,9) 52.6423 -DE/DX = 0.0 ! ! D61 D(1,6,7,10) 175.2521 -DE/DX = 0.0 ! ! D62 D(5,6,7,8) 98.0992 -DE/DX = 0.0 ! ! D63 D(5,6,7,9) -143.9417 -DE/DX = 0.0 ! ! D64 D(5,6,7,10) -21.3319 -DE/DX = 0.0 ! ! D65 D(11,6,7,8) 172.3405 -DE/DX = 0.0 ! ! D66 D(11,6,7,9) -69.7004 -DE/DX = 0.0 ! ! D67 D(11,6,7,10) 52.9094 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000170 0.000034 0.000020 2 6 0 0.000036 -0.000107 1.531765 3 6 0 1.425808 -0.000018 2.087714 4 6 0 2.218030 1.211316 1.586653 5 6 0 2.011500 1.510242 0.147926 6 6 0 0.930597 1.032637 -0.606448 7 6 0 0.889969 1.227917 -2.103065 8 1 0 1.239207 0.305290 -2.571884 9 1 0 -0.129443 1.411184 -2.440901 10 1 0 1.532267 2.045056 -2.428968 11 1 0 0.687116 2.116640 -0.090449 12 8 0 3.983540 -0.000285 -0.859960 13 1 0 4.796840 -0.089403 -0.347356 14 1 0 3.747331 -0.903942 -1.104227 15 1 0 2.673530 2.225346 -0.328734 16 1 0 1.977310 2.122282 2.149263 17 1 0 3.296346 1.086793 1.717819 18 1 0 1.938744 -0.914528 1.777413 19 1 0 1.414449 0.004352 3.178204 20 1 0 -0.541606 0.878070 1.898228 21 1 0 -0.545582 -0.874733 1.888742 22 1 0 0.334471 -0.969671 -0.383833 23 1 0 -1.005696 0.155697 -0.394614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531744 0.000000 3 C 2.528217 1.530329 0.000000 4 C 2.984128 2.527856 1.531667 0.000000 5 C 2.519805 2.870914 2.527191 1.483896 0.000000 6 C 1.516707 2.550384 2.927477 2.549334 1.401976 7 C 2.592878 3.938529 4.399725 3.921485 2.530711 8 H 2.871224 4.297528 4.673316 4.367197 3.073387 9 H 2.822437 4.217888 4.991858 4.666023 3.360873 10 H 3.525686 4.713579 4.959241 4.158197 2.675083 11 H 2.227234 2.753957 3.125748 2.444582 1.475986 12 O 4.075477 4.646359 3.902662 3.251295 2.680759 13 H 4.810403 5.152514 4.159497 3.475993 3.249968 14 H 4.010025 4.669860 4.049078 3.748855 3.226342 15 H 3.494104 3.944828 3.514011 2.214598 1.084833 16 H 3.610209 2.965713 2.193650 1.097422 2.093110 17 H 3.872841 3.475864 2.194741 1.093379 2.072367 18 H 2.784769 2.157568 1.093490 2.152581 2.922333 19 H 3.478796 2.170564 1.090558 2.153029 3.436096 20 H 2.160391 1.094927 2.162790 2.797091 3.159358 21 H 2.151735 1.090918 2.165894 3.475688 3.906048 22 H 1.095288 2.172882 2.870503 3.491033 3.040585 23 H 1.091352 2.178694 3.478277 3.928379 3.351509 6 7 8 9 10 6 C 0.000000 7 C 1.509850 0.000000 8 H 2.118304 1.092245 0.000000 9 H 2.152254 1.089459 1.764471 0.000000 10 H 2.169926 1.089254 1.770055 1.778544 0.000000 11 H 1.224990 2.209435 3.121428 2.586322 2.487584 12 O 3.232903 3.553023 3.248912 4.626905 3.557238 13 H 4.034098 4.481238 4.214387 5.559043 4.421137 14 H 3.454290 3.702300 3.147530 4.709128 3.918933 15 H 2.130139 2.706327 3.282623 3.602883 2.397074 16 H 3.142750 4.479341 5.112287 5.100360 4.600459 17 H 3.316914 4.517712 4.821215 5.397797 4.607177 18 H 3.238921 4.555010 4.570962 5.242186 5.159264 19 H 3.951591 5.446466 5.760623 5.994757 5.968143 20 H 2.909411 4.264053 4.845747 4.391142 4.938363 21 H 3.470323 4.734604 4.947233 4.913695 5.611172 22 H 2.100991 2.844949 2.689171 3.180442 3.834823 23 H 2.136148 2.768033 3.130890 2.555652 3.761586 11 12 13 14 15 11 H 0.000000 12 O 3.992484 0.000000 13 H 4.671452 0.965485 0.000000 14 H 4.417757 0.965432 1.528986 0.000000 15 H 2.003606 2.636619 3.141155 3.398070 0.000000 16 H 2.584752 4.193527 4.367425 4.782907 2.576007 17 H 3.337440 2.880784 2.810670 3.482866 2.423341 18 H 3.774052 3.460169 3.655707 3.402197 3.851568 19 H 3.959150 4.786127 4.886607 4.960498 4.337823 20 H 2.645496 5.371783 5.871768 5.530396 4.136618 21 H 3.792764 5.369635 5.844515 5.233338 4.989025 22 H 3.120216 3.805537 4.548510 3.488682 3.960096 23 H 2.608338 5.013318 5.807903 4.921143 4.221906 16 17 18 19 20 16 H 0.000000 17 H 1.731542 0.000000 18 H 3.059735 2.419074 0.000000 19 H 2.420983 2.616474 1.755403 0.000000 20 H 2.820642 3.847855 3.062702 2.495571 0.000000 21 H 3.926188 4.317084 2.487138 2.505439 1.752832 22 H 4.321535 4.173570 2.692159 3.847490 3.064222 23 H 4.386011 4.882303 3.812193 4.317990 2.448331 21 22 23 21 H 0.000000 22 H 2.438874 0.000000 23 H 2.547000 1.750034 0.000000 Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 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 -0.762391 1.290485 -0.644500 2 6 0 -2.026050 0.466981 -0.377577 3 6 0 -1.702304 -1.023391 -0.251534 4 6 0 -0.690918 -1.279910 0.869760 5 6 0 0.423041 -0.300367 0.908999 6 6 0 0.387904 0.954734 0.285282 7 6 0 1.626698 1.815086 0.215769 8 1 0 2.080804 1.671439 -0.767161 9 1 0 1.370706 2.869237 0.316536 10 1 0 2.358175 1.545378 0.976475 11 1 0 -0.025344 1.002788 1.437461 12 8 0 2.133210 -1.576610 -0.713651 13 1 0 2.144592 -2.541856 -0.695457 14 1 0 2.083335 -1.349546 -1.650675 15 1 0 1.275977 -0.517009 1.543373 16 1 0 -1.164425 -1.278679 1.859771 17 1 0 -0.224173 -2.265596 0.791991 18 1 0 -1.288056 -1.388136 -1.195504 19 1 0 -2.607649 -1.599547 -0.057339 20 1 0 -2.507284 0.821443 0.539830 21 1 0 -2.737858 0.632722 -1.187492 22 1 0 -0.392739 1.108072 -1.659261 23 1 0 -0.967621 2.360456 -0.580529 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0690490 1.6368461 1.1453854 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14673 -10.29313 -10.26504 -10.20890 -10.19951 Alpha occ. eigenvalues -- -10.19429 -10.18512 -10.18399 -1.03269 -0.92216 Alpha occ. eigenvalues -- -0.81620 -0.79413 -0.72589 -0.67580 -0.63183 Alpha occ. eigenvalues -- -0.56625 -0.55073 -0.52977 -0.49840 -0.48131 Alpha occ. eigenvalues -- -0.47073 -0.45723 -0.43742 -0.42268 -0.41640 Alpha occ. eigenvalues -- -0.40887 -0.40689 -0.36874 -0.35316 -0.34982 Alpha occ. eigenvalues -- -0.34873 -0.33753 Alpha virt. eigenvalues -- -0.09460 -0.01336 0.00240 0.01443 0.01908 Alpha virt. eigenvalues -- 0.03277 0.03667 0.04405 0.04683 0.05279 Alpha virt. eigenvalues -- 0.06666 0.07328 0.07983 0.08287 0.08913 Alpha virt. eigenvalues -- 0.09336 0.09611 0.10660 0.11549 0.12601 Alpha virt. eigenvalues -- 0.12611 0.13333 0.13674 0.14044 0.14827 Alpha virt. eigenvalues -- 0.15532 0.15998 0.16330 0.16895 0.17425 Alpha virt. eigenvalues -- 0.17796 0.18545 0.19186 0.19956 0.20666 Alpha virt. eigenvalues -- 0.21068 0.21656 0.22211 0.22374 0.22806 Alpha virt. eigenvalues -- 0.23224 0.23886 0.25015 0.25510 0.26297 Alpha virt. eigenvalues -- 0.27281 0.27789 0.28341 0.29385 0.30026 Alpha virt. eigenvalues -- 0.30602 0.31887 0.33498 0.34069 0.36164 Alpha virt. eigenvalues -- 0.38312 0.40172 0.42048 0.43510 0.43814 Alpha virt. eigenvalues -- 0.45837 0.46471 0.47678 0.49217 0.50207 Alpha virt. eigenvalues -- 0.50582 0.50899 0.52497 0.53536 0.54067 Alpha virt. eigenvalues -- 0.54546 0.55608 0.57000 0.58037 0.59267 Alpha virt. eigenvalues -- 0.60410 0.60951 0.62375 0.63440 0.64120 Alpha virt. eigenvalues -- 0.64352 0.65170 0.66494 0.67215 0.68587 Alpha virt. eigenvalues -- 0.69801 0.71229 0.71425 0.72160 0.72738 Alpha virt. eigenvalues -- 0.73475 0.74880 0.75785 0.78091 0.80244 Alpha virt. eigenvalues -- 0.83477 0.83574 0.86626 0.89063 0.89712 Alpha virt. eigenvalues -- 0.91147 0.93064 0.95358 0.97318 0.97700 Alpha virt. eigenvalues -- 0.99634 1.01311 1.03406 1.06510 1.08383 Alpha virt. eigenvalues -- 1.09579 1.12231 1.13448 1.15612 1.16335 Alpha virt. eigenvalues -- 1.16716 1.17455 1.20806 1.21639 1.23908 Alpha virt. eigenvalues -- 1.24579 1.25031 1.27530 1.28687 1.30469 Alpha virt. eigenvalues -- 1.32111 1.33844 1.34637 1.36170 1.37911 Alpha virt. eigenvalues -- 1.39681 1.39812 1.41678 1.45068 1.49011 Alpha virt. eigenvalues -- 1.49433 1.50412 1.51276 1.56951 1.59847 Alpha virt. eigenvalues -- 1.63910 1.67026 1.70628 1.71164 1.72228 Alpha virt. eigenvalues -- 1.73138 1.76781 1.77699 1.80373 1.82834 Alpha virt. eigenvalues -- 1.84943 1.86136 1.90016 1.92077 1.95576 Alpha virt. eigenvalues -- 1.97838 2.00584 2.02678 2.03483 2.05731 Alpha virt. eigenvalues -- 2.06976 2.10635 2.14337 2.15824 2.18527 Alpha virt. eigenvalues -- 2.19541 2.21990 2.24191 2.25833 2.29316 Alpha virt. eigenvalues -- 2.30512 2.33029 2.34123 2.34871 2.36281 Alpha virt. eigenvalues -- 2.36876 2.38115 2.39384 2.40776 2.44602 Alpha virt. eigenvalues -- 2.47921 2.49083 2.51626 2.53282 2.54794 Alpha virt. eigenvalues -- 2.58165 2.58795 2.65226 2.68917 2.69750 Alpha virt. eigenvalues -- 2.72154 2.74472 2.77853 2.79191 2.80908 Alpha virt. eigenvalues -- 2.83919 2.85169 2.85941 2.86487 2.88111 Alpha virt. eigenvalues -- 2.90310 2.93156 3.01015 3.02736 3.07349 Alpha virt. eigenvalues -- 3.10188 3.14058 3.18037 3.20421 3.22279 Alpha virt. eigenvalues -- 3.24542 3.27317 3.28312 3.29867 3.33990 Alpha virt. eigenvalues -- 3.35955 3.39611 3.41983 3.43087 3.46407 Alpha virt. eigenvalues -- 3.48348 3.49563 3.50126 3.52857 3.53282 Alpha virt. eigenvalues -- 3.55548 3.56478 3.58442 3.59185 3.61490 Alpha virt. eigenvalues -- 3.61818 3.63254 3.64676 3.66453 3.68996 Alpha virt. eigenvalues -- 3.71919 3.75592 3.77258 3.78881 3.83486 Alpha virt. eigenvalues -- 3.85588 3.90416 3.94993 4.04630 4.08868 Alpha virt. eigenvalues -- 4.18256 4.19996 4.21318 4.24320 4.27905 Alpha virt. eigenvalues -- 4.30299 4.31341 4.39803 4.44177 4.52160 Alpha virt. eigenvalues -- 4.55469 4.59597 4.86549 5.01372 5.43771 Alpha virt. eigenvalues -- 5.82243 6.80878 6.82825 6.87574 6.94646 Alpha virt. eigenvalues -- 7.09445 23.73888 23.84839 23.89598 23.95642 Alpha virt. eigenvalues -- 24.05935 24.11405 24.12592 49.89368 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.830168 -0.104446 -0.071287 0.266880 -0.437680 0.188429 2 C -0.104446 5.669556 -0.004373 -0.147677 0.263049 0.037551 3 C -0.071287 -0.004373 5.396061 0.082317 0.025060 -0.091665 4 C 0.266880 -0.147677 0.082317 5.803473 -0.630378 0.268945 5 C -0.437680 0.263049 0.025060 -0.630378 6.839092 -0.303370 6 C 0.188429 0.037551 -0.091665 0.268945 -0.303370 5.295730 7 C -0.021680 -0.150616 0.068620 -0.007540 -0.208980 0.097570 8 H -0.012349 -0.001435 -0.004166 0.003431 -0.066158 0.033622 9 H -0.045568 0.001171 0.000933 -0.006244 0.084352 -0.035317 10 H 0.021062 0.000809 0.000463 0.010372 -0.029629 -0.040533 11 H -0.039626 0.002502 0.001159 0.000968 -0.027126 0.344382 12 O 0.027392 -0.046599 0.016626 0.108439 -0.176355 0.055798 13 H 0.001526 0.001505 -0.001992 -0.004256 0.025228 -0.013071 14 H -0.000690 0.001610 -0.001014 -0.001749 0.005574 -0.000249 15 H 0.009331 0.002234 -0.001841 0.000806 0.388190 -0.024452 16 H 0.003616 -0.008663 -0.026829 0.416918 -0.011885 -0.028221 17 H -0.002911 0.009779 -0.039683 0.414514 -0.001049 -0.020491 18 H -0.014303 -0.064566 0.488870 -0.083583 0.021044 0.001202 19 H 0.016461 -0.032298 0.407175 -0.025120 0.003790 -0.002486 20 H -0.060249 0.432179 -0.034330 -0.012319 -0.001385 0.006108 21 H -0.021370 0.423560 -0.047348 0.017521 -0.012094 0.005528 22 H 0.447261 -0.049600 -0.003966 0.010515 -0.042602 -0.031259 23 H 0.381724 -0.014932 0.016392 -0.010108 0.046710 -0.041658 7 8 9 10 11 12 1 C -0.021680 -0.012349 -0.045568 0.021062 -0.039626 0.027392 2 C -0.150616 -0.001435 0.001171 0.000809 0.002502 -0.046599 3 C 0.068620 -0.004166 0.000933 0.000463 0.001159 0.016626 4 C -0.007540 0.003431 -0.006244 0.010372 0.000968 0.108439 5 C -0.208980 -0.066158 0.084352 -0.029629 -0.027126 -0.176355 6 C 0.097570 0.033622 -0.035317 -0.040533 0.344382 0.055798 7 C 5.565056 0.415905 0.375631 0.412161 -0.009985 0.009305 8 H 0.415905 0.492712 -0.025276 -0.022612 0.004659 0.000372 9 H 0.375631 -0.025276 0.509856 -0.019724 -0.007279 0.000051 10 H 0.412161 -0.022612 -0.019724 0.514095 -0.003554 -0.000306 11 H -0.009985 0.004659 -0.007279 -0.003554 0.494299 0.002682 12 O 0.009305 0.000372 0.000051 -0.000306 0.002682 7.935654 13 H -0.002561 -0.000033 0.000006 -0.000003 -0.000057 0.317186 14 H 0.003478 -0.000205 -0.000018 -0.000089 -0.000068 0.329893 15 H -0.014613 0.000257 -0.000409 0.004939 -0.006056 -0.008779 16 H 0.002580 -0.000038 0.000044 0.000009 -0.009173 0.000493 17 H -0.003271 0.000074 -0.000001 -0.000056 0.002180 -0.007313 18 H 0.005848 -0.000021 0.000009 0.000002 -0.000520 -0.001775 19 H -0.001265 -0.000001 -0.000000 -0.000003 -0.000013 0.000019 20 H 0.011288 -0.000012 0.000060 -0.000003 0.001522 0.000010 21 H -0.002093 0.000010 -0.000017 0.000009 0.000043 0.000080 22 H 0.010590 0.001096 -0.000064 -0.000227 0.004865 0.000114 23 H -0.022301 -0.000118 0.003107 -0.000048 -0.007158 -0.000114 13 14 15 16 17 18 1 C 0.001526 -0.000690 0.009331 0.003616 -0.002911 -0.014303 2 C 0.001505 0.001610 0.002234 -0.008663 0.009779 -0.064566 3 C -0.001992 -0.001014 -0.001841 -0.026829 -0.039683 0.488870 4 C -0.004256 -0.001749 0.000806 0.416918 0.414514 -0.083583 5 C 0.025228 0.005574 0.388190 -0.011885 -0.001049 0.021044 6 C -0.013071 -0.000249 -0.024452 -0.028221 -0.020491 0.001202 7 C -0.002561 0.003478 -0.014613 0.002580 -0.003271 0.005848 8 H -0.000033 -0.000205 0.000257 -0.000038 0.000074 -0.000021 9 H 0.000006 -0.000018 -0.000409 0.000044 -0.000001 0.000009 10 H -0.000003 -0.000089 0.004939 0.000009 -0.000056 0.000002 11 H -0.000057 -0.000068 -0.006056 -0.009173 0.002180 -0.000520 12 O 0.317186 0.329893 -0.008779 0.000493 -0.007313 -0.001775 13 H 0.388171 -0.023087 -0.000397 -0.000001 0.000299 0.000030 14 H -0.023087 0.382962 0.000209 -0.000034 0.000154 -0.000227 15 H -0.000397 0.000209 0.455258 -0.000097 -0.005640 -0.000103 16 H -0.000001 -0.000034 -0.000097 0.503376 -0.026815 0.005716 17 H 0.000299 0.000154 -0.005640 -0.026815 0.508654 -0.007831 18 H 0.000030 -0.000227 -0.000103 0.005716 -0.007831 0.548603 19 H 0.000005 0.000011 -0.000172 -0.009033 -0.001284 -0.035154 20 H 0.000000 -0.000002 -0.000127 0.000787 -0.000032 0.006317 21 H -0.000001 -0.000001 0.000081 -0.000147 -0.000219 -0.005488 22 H -0.000013 -0.000102 -0.000283 -0.000252 0.000246 0.000165 23 H 0.000004 0.000006 -0.000134 0.000179 0.000039 0.000077 19 20 21 22 23 1 C 0.016461 -0.060249 -0.021370 0.447261 0.381724 2 C -0.032298 0.432179 0.423560 -0.049600 -0.014932 3 C 0.407175 -0.034330 -0.047348 -0.003966 0.016392 4 C -0.025120 -0.012319 0.017521 0.010515 -0.010108 5 C 0.003790 -0.001385 -0.012094 -0.042602 0.046710 6 C -0.002486 0.006108 0.005528 -0.031259 -0.041658 7 C -0.001265 0.011288 -0.002093 0.010590 -0.022301 8 H -0.000001 -0.000012 0.000010 0.001096 -0.000118 9 H -0.000000 0.000060 -0.000017 -0.000064 0.003107 10 H -0.000003 -0.000003 0.000009 -0.000227 -0.000048 11 H -0.000013 0.001522 0.000043 0.004865 -0.007158 12 O 0.000019 0.000010 0.000080 0.000114 -0.000114 13 H 0.000005 0.000000 -0.000001 -0.000013 0.000004 14 H 0.000011 -0.000002 -0.000001 -0.000102 0.000006 15 H -0.000172 -0.000127 0.000081 -0.000283 -0.000134 16 H -0.009033 0.000787 -0.000147 -0.000252 0.000179 17 H -0.001284 -0.000032 -0.000219 0.000246 0.000039 18 H -0.035154 0.006317 -0.005488 0.000165 0.000077 19 H 0.560993 -0.006389 -0.004094 -0.000083 -0.000291 20 H -0.006389 0.552147 -0.033225 0.005898 -0.006832 21 H -0.004094 -0.033225 0.557709 -0.007673 -0.003561 22 H -0.000083 0.005898 -0.007673 0.522451 -0.030958 23 H -0.000291 -0.006832 -0.003561 -0.030958 0.539643 Mulliken charges: 1 1 C -0.361691 2 C -0.220298 3 C -0.175181 4 C -0.476124 5 C 0.246603 6 C 0.297909 7 C -0.533128 8 H 0.180286 9 H 0.164697 10 H 0.152866 11 H 0.251355 12 O -0.562876 13 H 0.311512 14 H 0.303639 15 H 0.201800 16 H 0.187469 17 H 0.180658 18 H 0.135686 19 H 0.129230 20 H 0.138585 21 H 0.132789 22 H 0.163881 23 H 0.150332 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.047478 2 C 0.051076 3 C 0.089736 4 C -0.107997 5 C 0.448404 6 C 0.549264 7 C -0.035278 12 O 0.052274 Electronic spatial extent (au): = 1168.4516 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7784 Y= -0.6174 Z= 1.0530 Tot= 1.4477 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.0772 YY= -35.0115 ZZ= -39.3024 XY= -1.5356 XZ= -2.3766 YZ= 2.0859 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6135 YY= 4.4522 ZZ= 0.1613 XY= -1.5356 XZ= -2.3766 YZ= 2.0859 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.4702 YYY= -23.8083 ZZZ= -4.2923 XYY= 18.9680 XXY= -6.0912 XXZ= -5.4166 XZZ= 12.1595 YZZ= -7.8900 YYZ= -4.0978 XYZ= 7.6439 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -733.3292 YYYY= -460.6104 ZZZZ= -181.6475 XXXY= -9.4355 XXXZ= -12.6248 YYYX= -56.0552 YYYZ= 21.0109 ZZZX= -23.2916 ZZZY= 13.2565 XXYY= -176.8805 XXZZ= -128.4417 YYZZ= -116.4129 XXYZ= 11.1365 YYXZ= -17.2165 ZZXY= -16.1362 N-N= 4.066098536410D+02 E-N=-1.617151072632D+03 KE= 3.492453520353D+02 B after Tr= 0.000105 -0.000029 -0.000031 Rot= 1.000000 -0.000005 -0.000001 -0.000019 Ang= -0.00 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 C,6,B6,1,A5,2,D4,0 H,7,B7,6,A6,1,D5,0 H,7,B8,6,A7,1,D6,0 H,7,B9,6,A8,1,D7,0 H,6,B10,1,A9,2,D8,0 O,5,B11,6,A10,1,D9,0 H,12,B12,5,A11,6,D10,0 H,12,B13,5,A12,6,D11,0 H,5,B14,6,A13,1,D12,0 H,4,B15,3,A14,2,D13,0 H,4,B16,3,A15,2,D14,0 H,3,B17,2,A16,1,D15,0 H,3,B18,2,A17,1,D16,0 H,2,B19,1,A18,6,D17,0 H,2,B20,1,A19,6,D18,0 H,1,B21,2,A20,3,D19,0 H,1,B22,2,A21,3,D20,0 Variables: B1=1.53174436 B2=1.53032913 B3=1.53166732 B4=1.48389634 B5=1.516707 B6=1.50985049 B7=1.09224489 B8=1.08945853 B9=1.08925423 B10=1.22498983 B11=2.68075877 B12=0.96548485 B13=0.96543193 B14=1.08483284 B15=1.09742168 B16=1.09337851 B17=1.09348984 B18=1.09055786 B19=1.09492697 B20=1.09091806 B21=1.09528797 B22=1.09135236 A1=111.3099198 A2=111.29021619 A3=113.86004294 A4=113.56809674 A5=117.89782996 A6=107.91506 A7=110.75129367 A8=112.19345504 A9=108.18318333 A10=99.95659916 A11=118.16884343 A12=116.26714334 A13=117.29927327 A14=112.04445213 A15=112.38256435 A16=109.50526984 A17=110.70528156 A18=109.54526935 A19=109.10094844 A20=110.50788375 A21=111.20698008 D1=58.0704645 D2=-42.44912294 D3=-47.95949057 D4=-173.083479 D5=-65.31683717 D6=52.64227944 D7=175.25207718 D8=-51.1801489 D9=98.940759 D10=-161.22323162 D11=-35.37612269 D12=178.1815973 D13=79.70485566 D14=-163.05577914 D15=-62.53813545 D16=179.7488896 D17=73.70165106 D18=-169.925534 D19=70.9642299 D20=-171.1959526 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\FTS\RB3LYP\6-311+G(2d,p)\C7H15O1(1+)\BESSELMAN\29 -Jan-2021\0\\#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) SCR F=(PCM,Solvent=Water) Geom=Connectivity FREQ\\C7H15O(+1) cis (1R,2S) p rotonated 2-methylcyclohexanol loss H2O Hshift\\1,1\C,-0.000170193,0.0 000340121,0.00002026\C,0.0000355602,-0.0001069257,1.5317646016\C,1.425 8082067,-0.0000175447,2.087713883\C,2.2180295962,1.2113157981,1.586653 4263\C,2.0114995202,1.5102416912,0.147925865\C,0.9305965497,1.03263736 94,-0.606447954\C,0.8899690051,1.2279174785,-2.1030653342\H,1.23920688 48,0.3052902197,-2.571883779\H,-0.129442827,1.4111838865,-2.4409008346 \H,1.532267468,2.0450557918,-2.4289678252\H,0.6871159376,2.1166404576, -0.0904493204\O,3.9835403044,-0.0002846014,-0.8599595719\H,4.796840263 6,-0.0894026495,-0.3473562681\H,3.7473308546,-0.9039424665,-1.10422657 63\H,2.6735297138,2.2253456605,-0.3287340068\H,1.9773103965,2.12228196 74,2.1492627417\H,3.2963459336,1.0867927328,1.7178191664\H,1.938744368 4,-0.914528404,1.7774133741\H,1.4144494424,0.0043518541,3.1782038338\H ,-0.5416060571,0.8780697425,1.8982276655\H,-0.5455824833,-0.8747325653 ,1.8887424005\H,0.3344709274,-0.9696709499,-0.3838330108\H,-1.00569627 21,0.155697019,-0.3946141358\\Version=ES64L-G16RevC.01\State=1-A\HF=-3 50.9078922\RMSD=4.180e-09\RMSF=6.667e-06\Dipole=0.3795011,0.4218057,-0 .0498898\Quadrupole=2.2340063,-0.0642339,-2.1697724,-2.7361207,2.20750 78,0.99392\PG=C01 [X(C7H15O1)]\\@ The archive entry for this job was punched. 0EVERYBODY IS IGNORANT, ONLY ON DIFFERENT SUBJECTS. 0 WILL ROGERS Job cpu time: 0 days 0 hours 43 minutes 38.7 seconds. Elapsed time: 0 days 0 hours 3 minutes 40.5 seconds. File lengths (MBytes): RWF= 108 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Fri Jan 29 19:39:54 2021. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/557345/Gau-32296.chk" ---------------------------------------------------------------------- C7H15O(+1) cis (1R,2S) protonated 2-methylcyclohexanol loss H2O Hshift ---------------------------------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.000170193,0.0000340121,0.00002026 C,0,0.0000355602,-0.0001069257,1.5317646016 C,0,1.4258082067,-0.0000175447,2.087713883 C,0,2.2180295962,1.2113157981,1.5866534263 C,0,2.0114995202,1.5102416912,0.147925865 C,0,0.9305965497,1.0326373694,-0.606447954 C,0,0.8899690051,1.2279174785,-2.1030653342 H,0,1.2392068848,0.3052902197,-2.571883779 H,0,-0.129442827,1.4111838865,-2.4409008346 H,0,1.532267468,2.0450557918,-2.4289678252 H,0,0.6871159376,2.1166404576,-0.0904493204 O,0,3.9835403044,-0.0002846014,-0.8599595719 H,0,4.7968402636,-0.0894026495,-0.3473562681 H,0,3.7473308546,-0.9039424665,-1.1042265763 H,0,2.6735297138,2.2253456605,-0.3287340068 H,0,1.9773103965,2.1222819674,2.1492627417 H,0,3.2963459336,1.0867927328,1.7178191664 H,0,1.9387443684,-0.914528404,1.7774133741 H,0,1.4144494424,0.0043518541,3.1782038338 H,0,-0.5416060571,0.8780697425,1.8982276655 H,0,-0.5455824833,-0.8747325653,1.8887424005 H,0,0.3344709274,-0.9696709499,-0.3838330108 H,0,-1.0056962721,0.155697019,-0.3946141358 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5317 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5167 calculate D2E/DX2 analytically ! ! R3 R(1,22) 1.0953 calculate D2E/DX2 analytically ! ! R4 R(1,23) 1.0914 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5303 calculate D2E/DX2 analytically ! ! R6 R(2,20) 1.0949 calculate D2E/DX2 analytically ! ! R7 R(2,21) 1.0909 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5317 calculate D2E/DX2 analytically ! ! R9 R(3,18) 1.0935 calculate D2E/DX2 analytically ! ! R10 R(3,19) 1.0906 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.4839 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0974 calculate D2E/DX2 analytically ! ! R13 R(4,17) 1.0934 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.402 calculate D2E/DX2 analytically ! ! R15 R(5,12) 2.6808 calculate D2E/DX2 analytically ! ! R16 R(5,15) 1.0848 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.5099 calculate D2E/DX2 analytically ! ! R18 R(6,11) 1.225 calculate D2E/DX2 analytically ! ! R19 R(7,8) 1.0922 calculate D2E/DX2 analytically ! ! R20 R(7,9) 1.0895 calculate D2E/DX2 analytically ! ! R21 R(7,10) 1.0893 calculate D2E/DX2 analytically ! ! R22 R(12,13) 0.9655 calculate D2E/DX2 analytically ! ! R23 R(12,14) 0.9654 calculate D2E/DX2 analytically ! ! R24 R(12,15) 2.6366 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 113.5681 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 110.5079 calculate D2E/DX2 analytically ! ! A3 A(2,1,23) 111.207 calculate D2E/DX2 analytically ! ! A4 A(6,1,22) 105.9697 calculate D2E/DX2 analytically ! ! A5 A(6,1,23) 108.888 calculate D2E/DX2 analytically ! ! A6 A(22,1,23) 106.3231 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.3099 calculate D2E/DX2 analytically ! ! A8 A(1,2,20) 109.5453 calculate D2E/DX2 analytically ! ! A9 A(1,2,21) 109.1009 calculate D2E/DX2 analytically ! ! A10 A(3,2,20) 109.8311 calculate D2E/DX2 analytically ! ! A11 A(3,2,21) 110.3127 calculate D2E/DX2 analytically ! ! A12 A(20,2,21) 106.624 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.2902 calculate D2E/DX2 analytically ! ! A14 A(2,3,18) 109.5053 calculate D2E/DX2 analytically ! ! A15 A(2,3,19) 110.7053 calculate D2E/DX2 analytically ! ! A16 A(4,3,18) 109.0238 calculate D2E/DX2 analytically ! ! A17 A(4,3,19) 109.2282 calculate D2E/DX2 analytically ! ! A18 A(18,3,19) 106.9771 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 113.86 calculate D2E/DX2 analytically ! ! A20 A(3,4,16) 112.0445 calculate D2E/DX2 analytically ! ! A21 A(3,4,17) 112.3826 calculate D2E/DX2 analytically ! ! A22 A(5,4,16) 107.4162 calculate D2E/DX2 analytically ! ! A23 A(5,4,17) 106.0525 calculate D2E/DX2 analytically ! ! A24 A(16,4,17) 104.44 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 124.0821 calculate D2E/DX2 analytically ! ! A26 A(4,5,12) 98.5476 calculate D2E/DX2 analytically ! ! A27 A(4,5,15) 118.2855 calculate D2E/DX2 analytically ! ! A28 A(6,5,12) 99.9566 calculate D2E/DX2 analytically ! ! A29 A(6,5,15) 117.2993 calculate D2E/DX2 analytically ! ! A30 A(1,6,5) 119.3347 calculate D2E/DX2 analytically ! ! A31 A(1,6,7) 117.8978 calculate D2E/DX2 analytically ! ! A32 A(1,6,11) 108.1832 calculate D2E/DX2 analytically ! ! A33 A(5,6,7) 120.667 calculate D2E/DX2 analytically ! ! A34 A(5,6,11) 67.9838 calculate D2E/DX2 analytically ! ! A35 A(7,6,11) 107.3216 calculate D2E/DX2 analytically ! ! A36 A(6,7,8) 107.9151 calculate D2E/DX2 analytically ! ! A37 A(6,7,9) 110.7513 calculate D2E/DX2 analytically ! ! A38 A(6,7,10) 112.1935 calculate D2E/DX2 analytically ! ! A39 A(8,7,9) 107.9496 calculate D2E/DX2 analytically ! ! A40 A(8,7,10) 108.4646 calculate D2E/DX2 analytically ! ! A41 A(9,7,10) 109.4377 calculate D2E/DX2 analytically ! ! A42 A(5,12,13) 118.1688 calculate D2E/DX2 analytically ! ! A43 A(5,12,14) 116.2671 calculate D2E/DX2 analytically ! ! A44 A(13,12,14) 104.7164 calculate D2E/DX2 analytically ! ! A45 A(13,12,15) 112.9222 calculate D2E/DX2 analytically ! ! A46 A(14,12,15) 136.0152 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -47.9595 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,20) 73.7017 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,21) -169.9255 calculate D2E/DX2 analytically ! ! D4 D(22,1,2,3) 70.9642 calculate D2E/DX2 analytically ! ! D5 D(22,1,2,20) -167.3746 calculate D2E/DX2 analytically ! ! D6 D(22,1,2,21) -51.0018 calculate D2E/DX2 analytically ! ! D7 D(23,1,2,3) -171.196 calculate D2E/DX2 analytically ! ! D8 D(23,1,2,20) -49.5348 calculate D2E/DX2 analytically ! ! D9 D(23,1,2,21) 66.838 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 23.2731 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) -173.0835 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,11) -51.1801 calculate D2E/DX2 analytically ! ! D13 D(22,1,6,5) -98.2202 calculate D2E/DX2 analytically ! ! D14 D(22,1,6,7) 65.4233 calculate D2E/DX2 analytically ! ! D15 D(22,1,6,11) -172.6734 calculate D2E/DX2 analytically ! ! D16 D(23,1,6,5) 147.7706 calculate D2E/DX2 analytically ! ! D17 D(23,1,6,7) -48.586 calculate D2E/DX2 analytically ! ! D18 D(23,1,6,11) 73.3173 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 58.0705 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,18) -62.5381 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,19) 179.7489 calculate D2E/DX2 analytically ! ! D22 D(20,2,3,4) -63.4243 calculate D2E/DX2 analytically ! ! D23 D(20,2,3,18) 175.9671 calculate D2E/DX2 analytically ! ! D24 D(20,2,3,19) 58.2541 calculate D2E/DX2 analytically ! ! D25 D(21,2,3,4) 179.3313 calculate D2E/DX2 analytically ! ! D26 D(21,2,3,18) 58.7227 calculate D2E/DX2 analytically ! ! D27 D(21,2,3,19) -58.9902 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -42.4491 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,16) 79.7049 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,17) -163.0558 calculate D2E/DX2 analytically ! ! D31 D(18,3,4,5) 78.4423 calculate D2E/DX2 analytically ! ! D32 D(18,3,4,16) -159.4037 calculate D2E/DX2 analytically ! ! D33 D(18,3,4,17) -42.1643 calculate D2E/DX2 analytically ! ! D34 D(19,3,4,5) -164.9828 calculate D2E/DX2 analytically ! ! D35 D(19,3,4,16) -42.8289 calculate D2E/DX2 analytically ! ! D36 D(19,3,4,17) 74.4105 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 18.3715 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,12) -89.8564 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,15) -168.4473 calculate D2E/DX2 analytically ! ! D40 D(16,4,5,6) -106.2996 calculate D2E/DX2 analytically ! ! D41 D(16,4,5,12) 145.4725 calculate D2E/DX2 analytically ! ! D42 D(16,4,5,15) 66.8816 calculate D2E/DX2 analytically ! ! D43 D(17,4,5,6) 142.4644 calculate D2E/DX2 analytically ! ! D44 D(17,4,5,12) 34.2365 calculate D2E/DX2 analytically ! ! D45 D(17,4,5,15) -44.3544 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) -8.5753 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,7) -171.7561 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,11) 90.5663 calculate D2E/DX2 analytically ! ! D49 D(12,5,6,1) 98.9408 calculate D2E/DX2 analytically ! ! D50 D(12,5,6,7) -64.24 calculate D2E/DX2 analytically ! ! D51 D(12,5,6,11) -161.9176 calculate D2E/DX2 analytically ! ! D52 D(15,5,6,1) 178.1816 calculate D2E/DX2 analytically ! ! D53 D(15,5,6,7) 15.0008 calculate D2E/DX2 analytically ! ! D54 D(15,5,6,11) -82.6767 calculate D2E/DX2 analytically ! ! D55 D(4,5,12,13) -34.2297 calculate D2E/DX2 analytically ! ! D56 D(4,5,12,14) 91.6174 calculate D2E/DX2 analytically ! ! D57 D(6,5,12,13) -161.2232 calculate D2E/DX2 analytically ! ! D58 D(6,5,12,14) -35.3761 calculate D2E/DX2 analytically ! ! D59 D(1,6,7,8) -65.3168 calculate D2E/DX2 analytically ! ! D60 D(1,6,7,9) 52.6423 calculate D2E/DX2 analytically ! ! D61 D(1,6,7,10) 175.2521 calculate D2E/DX2 analytically ! ! D62 D(5,6,7,8) 98.0992 calculate D2E/DX2 analytically ! ! D63 D(5,6,7,9) -143.9417 calculate D2E/DX2 analytically ! ! D64 D(5,6,7,10) -21.3319 calculate D2E/DX2 analytically ! ! D65 D(11,6,7,8) 172.3405 calculate D2E/DX2 analytically ! ! D66 D(11,6,7,9) -69.7004 calculate D2E/DX2 analytically ! ! D67 D(11,6,7,10) 52.9094 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000170 0.000034 0.000020 2 6 0 0.000036 -0.000107 1.531765 3 6 0 1.425808 -0.000018 2.087714 4 6 0 2.218030 1.211316 1.586653 5 6 0 2.011500 1.510242 0.147926 6 6 0 0.930597 1.032637 -0.606448 7 6 0 0.889969 1.227917 -2.103065 8 1 0 1.239207 0.305290 -2.571884 9 1 0 -0.129443 1.411184 -2.440901 10 1 0 1.532267 2.045056 -2.428968 11 1 0 0.687116 2.116640 -0.090449 12 8 0 3.983540 -0.000285 -0.859960 13 1 0 4.796840 -0.089403 -0.347356 14 1 0 3.747331 -0.903942 -1.104227 15 1 0 2.673530 2.225346 -0.328734 16 1 0 1.977310 2.122282 2.149263 17 1 0 3.296346 1.086793 1.717819 18 1 0 1.938744 -0.914528 1.777413 19 1 0 1.414449 0.004352 3.178204 20 1 0 -0.541606 0.878070 1.898228 21 1 0 -0.545582 -0.874733 1.888742 22 1 0 0.334471 -0.969671 -0.383833 23 1 0 -1.005696 0.155697 -0.394614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531744 0.000000 3 C 2.528217 1.530329 0.000000 4 C 2.984128 2.527856 1.531667 0.000000 5 C 2.519805 2.870914 2.527191 1.483896 0.000000 6 C 1.516707 2.550384 2.927477 2.549334 1.401976 7 C 2.592878 3.938529 4.399725 3.921485 2.530711 8 H 2.871224 4.297528 4.673316 4.367197 3.073387 9 H 2.822437 4.217888 4.991858 4.666023 3.360873 10 H 3.525686 4.713579 4.959241 4.158197 2.675083 11 H 2.227234 2.753957 3.125748 2.444582 1.475986 12 O 4.075477 4.646359 3.902662 3.251295 2.680759 13 H 4.810403 5.152514 4.159497 3.475993 3.249968 14 H 4.010025 4.669860 4.049078 3.748855 3.226342 15 H 3.494104 3.944828 3.514011 2.214598 1.084833 16 H 3.610209 2.965713 2.193650 1.097422 2.093110 17 H 3.872841 3.475864 2.194741 1.093379 2.072367 18 H 2.784769 2.157568 1.093490 2.152581 2.922333 19 H 3.478796 2.170564 1.090558 2.153029 3.436096 20 H 2.160391 1.094927 2.162790 2.797091 3.159358 21 H 2.151735 1.090918 2.165894 3.475688 3.906048 22 H 1.095288 2.172882 2.870503 3.491033 3.040585 23 H 1.091352 2.178694 3.478277 3.928379 3.351509 6 7 8 9 10 6 C 0.000000 7 C 1.509850 0.000000 8 H 2.118304 1.092245 0.000000 9 H 2.152254 1.089459 1.764471 0.000000 10 H 2.169926 1.089254 1.770055 1.778544 0.000000 11 H 1.224990 2.209435 3.121428 2.586322 2.487584 12 O 3.232903 3.553023 3.248912 4.626905 3.557238 13 H 4.034098 4.481238 4.214387 5.559043 4.421137 14 H 3.454290 3.702300 3.147530 4.709128 3.918933 15 H 2.130139 2.706327 3.282623 3.602883 2.397074 16 H 3.142750 4.479341 5.112287 5.100360 4.600459 17 H 3.316914 4.517712 4.821215 5.397797 4.607177 18 H 3.238921 4.555010 4.570962 5.242186 5.159264 19 H 3.951591 5.446466 5.760623 5.994757 5.968143 20 H 2.909411 4.264053 4.845747 4.391142 4.938363 21 H 3.470323 4.734604 4.947233 4.913695 5.611172 22 H 2.100991 2.844949 2.689171 3.180442 3.834823 23 H 2.136148 2.768033 3.130890 2.555652 3.761586 11 12 13 14 15 11 H 0.000000 12 O 3.992484 0.000000 13 H 4.671452 0.965485 0.000000 14 H 4.417757 0.965432 1.528986 0.000000 15 H 2.003606 2.636619 3.141155 3.398070 0.000000 16 H 2.584752 4.193527 4.367425 4.782907 2.576007 17 H 3.337440 2.880784 2.810670 3.482866 2.423341 18 H 3.774052 3.460169 3.655707 3.402197 3.851568 19 H 3.959150 4.786127 4.886607 4.960498 4.337823 20 H 2.645496 5.371783 5.871768 5.530396 4.136618 21 H 3.792764 5.369635 5.844515 5.233338 4.989025 22 H 3.120216 3.805537 4.548510 3.488682 3.960096 23 H 2.608338 5.013318 5.807903 4.921143 4.221906 16 17 18 19 20 16 H 0.000000 17 H 1.731542 0.000000 18 H 3.059735 2.419074 0.000000 19 H 2.420983 2.616474 1.755403 0.000000 20 H 2.820642 3.847855 3.062702 2.495571 0.000000 21 H 3.926188 4.317084 2.487138 2.505439 1.752832 22 H 4.321535 4.173570 2.692159 3.847490 3.064222 23 H 4.386011 4.882303 3.812193 4.317990 2.448331 21 22 23 21 H 0.000000 22 H 2.438874 0.000000 23 H 2.547000 1.750034 0.000000 Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 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 -0.762391 1.290485 -0.644500 2 6 0 -2.026050 0.466981 -0.377577 3 6 0 -1.702304 -1.023391 -0.251534 4 6 0 -0.690918 -1.279910 0.869760 5 6 0 0.423041 -0.300367 0.908999 6 6 0 0.387904 0.954734 0.285282 7 6 0 1.626698 1.815086 0.215769 8 1 0 2.080804 1.671439 -0.767161 9 1 0 1.370706 2.869237 0.316536 10 1 0 2.358175 1.545378 0.976475 11 1 0 -0.025344 1.002788 1.437461 12 8 0 2.133210 -1.576610 -0.713651 13 1 0 2.144592 -2.541856 -0.695457 14 1 0 2.083335 -1.349546 -1.650675 15 1 0 1.275977 -0.517009 1.543373 16 1 0 -1.164425 -1.278679 1.859771 17 1 0 -0.224173 -2.265596 0.791991 18 1 0 -1.288056 -1.388136 -1.195504 19 1 0 -2.607649 -1.599547 -0.057339 20 1 0 -2.507284 0.821443 0.539830 21 1 0 -2.737858 0.632722 -1.187492 22 1 0 -0.392739 1.108072 -1.659261 23 1 0 -0.967621 2.360456 -0.580529 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0690490 1.6368461 1.1453854 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 322 symmetry adapted cartesian basis functions of A symmetry. There are 306 symmetry adapted basis functions of A symmetry. 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.6098536410 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 8.99D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557345/Gau-32296.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8118075. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 547. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 1639 189. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 547. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1634 196. Error on total polarization charges = 0.01077 SCF Done: E(RB3LYP) = -350.907892238 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.87117733D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.22D-14 1.39D-09 XBig12= 6.57D+01 3.55D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.22D-14 1.39D-09 XBig12= 3.56D+00 2.45D-01. 69 vectors produced by pass 2 Test12= 1.22D-14 1.39D-09 XBig12= 3.59D-02 3.41D-02. 69 vectors produced by pass 3 Test12= 1.22D-14 1.39D-09 XBig12= 9.33D-05 1.72D-03. 69 vectors produced by pass 4 Test12= 1.22D-14 1.39D-09 XBig12= 1.55D-07 4.53D-05. 35 vectors produced by pass 5 Test12= 1.22D-14 1.39D-09 XBig12= 1.31D-10 8.92D-07. 3 vectors produced by pass 6 Test12= 1.22D-14 1.39D-09 XBig12= 1.08D-13 3.83D-08. 1 vectors produced by pass 7 Test12= 1.22D-14 1.39D-09 XBig12= 9.60D-17 2.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 384 with 72 vectors. Isotropic polarizability for W= 0.000000 109.64 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14673 -10.29313 -10.26504 -10.20890 -10.19951 Alpha occ. eigenvalues -- -10.19429 -10.18512 -10.18399 -1.03269 -0.92216 Alpha occ. eigenvalues -- -0.81620 -0.79413 -0.72589 -0.67580 -0.63183 Alpha occ. eigenvalues -- -0.56625 -0.55073 -0.52977 -0.49840 -0.48131 Alpha occ. eigenvalues -- -0.47073 -0.45723 -0.43742 -0.42268 -0.41640 Alpha occ. eigenvalues -- -0.40886 -0.40689 -0.36874 -0.35316 -0.34982 Alpha occ. eigenvalues -- -0.34873 -0.33753 Alpha virt. eigenvalues -- -0.09460 -0.01336 0.00240 0.01443 0.01908 Alpha virt. eigenvalues -- 0.03277 0.03667 0.04405 0.04683 0.05279 Alpha virt. eigenvalues -- 0.06666 0.07328 0.07983 0.08287 0.08913 Alpha virt. eigenvalues -- 0.09336 0.09611 0.10660 0.11549 0.12601 Alpha virt. eigenvalues -- 0.12611 0.13333 0.13674 0.14044 0.14827 Alpha virt. eigenvalues -- 0.15532 0.15998 0.16330 0.16895 0.17425 Alpha virt. eigenvalues -- 0.17796 0.18545 0.19186 0.19956 0.20666 Alpha virt. eigenvalues -- 0.21068 0.21656 0.22211 0.22374 0.22806 Alpha virt. eigenvalues -- 0.23224 0.23886 0.25015 0.25510 0.26297 Alpha virt. eigenvalues -- 0.27281 0.27789 0.28341 0.29385 0.30026 Alpha virt. eigenvalues -- 0.30602 0.31887 0.33498 0.34069 0.36164 Alpha virt. eigenvalues -- 0.38312 0.40172 0.42048 0.43510 0.43814 Alpha virt. eigenvalues -- 0.45837 0.46471 0.47678 0.49217 0.50207 Alpha virt. eigenvalues -- 0.50582 0.50899 0.52497 0.53536 0.54067 Alpha virt. eigenvalues -- 0.54546 0.55608 0.57000 0.58037 0.59267 Alpha virt. eigenvalues -- 0.60410 0.60951 0.62375 0.63440 0.64120 Alpha virt. eigenvalues -- 0.64352 0.65170 0.66494 0.67215 0.68587 Alpha virt. eigenvalues -- 0.69801 0.71229 0.71425 0.72160 0.72738 Alpha virt. eigenvalues -- 0.73475 0.74880 0.75785 0.78091 0.80244 Alpha virt. eigenvalues -- 0.83477 0.83574 0.86626 0.89063 0.89712 Alpha virt. eigenvalues -- 0.91147 0.93064 0.95358 0.97318 0.97700 Alpha virt. eigenvalues -- 0.99634 1.01311 1.03406 1.06510 1.08383 Alpha virt. eigenvalues -- 1.09579 1.12231 1.13448 1.15612 1.16335 Alpha virt. eigenvalues -- 1.16716 1.17455 1.20806 1.21639 1.23908 Alpha virt. eigenvalues -- 1.24579 1.25031 1.27530 1.28687 1.30469 Alpha virt. eigenvalues -- 1.32111 1.33844 1.34637 1.36170 1.37911 Alpha virt. eigenvalues -- 1.39681 1.39812 1.41678 1.45068 1.49011 Alpha virt. eigenvalues -- 1.49433 1.50412 1.51276 1.56951 1.59847 Alpha virt. eigenvalues -- 1.63910 1.67026 1.70628 1.71164 1.72228 Alpha virt. eigenvalues -- 1.73138 1.76781 1.77699 1.80373 1.82834 Alpha virt. eigenvalues -- 1.84943 1.86136 1.90016 1.92077 1.95576 Alpha virt. eigenvalues -- 1.97838 2.00584 2.02678 2.03483 2.05731 Alpha virt. eigenvalues -- 2.06976 2.10635 2.14337 2.15824 2.18527 Alpha virt. eigenvalues -- 2.19541 2.21990 2.24191 2.25833 2.29316 Alpha virt. eigenvalues -- 2.30512 2.33029 2.34123 2.34871 2.36281 Alpha virt. eigenvalues -- 2.36876 2.38115 2.39384 2.40776 2.44602 Alpha virt. eigenvalues -- 2.47921 2.49083 2.51626 2.53282 2.54794 Alpha virt. eigenvalues -- 2.58165 2.58795 2.65226 2.68917 2.69750 Alpha virt. eigenvalues -- 2.72154 2.74472 2.77853 2.79191 2.80908 Alpha virt. eigenvalues -- 2.83919 2.85169 2.85941 2.86487 2.88111 Alpha virt. eigenvalues -- 2.90310 2.93156 3.01015 3.02736 3.07349 Alpha virt. eigenvalues -- 3.10188 3.14058 3.18037 3.20421 3.22279 Alpha virt. eigenvalues -- 3.24542 3.27317 3.28312 3.29867 3.33990 Alpha virt. eigenvalues -- 3.35955 3.39611 3.41983 3.43087 3.46407 Alpha virt. eigenvalues -- 3.48348 3.49563 3.50126 3.52857 3.53282 Alpha virt. eigenvalues -- 3.55548 3.56478 3.58442 3.59185 3.61490 Alpha virt. eigenvalues -- 3.61818 3.63254 3.64676 3.66453 3.68996 Alpha virt. eigenvalues -- 3.71919 3.75592 3.77258 3.78881 3.83486 Alpha virt. eigenvalues -- 3.85588 3.90416 3.94993 4.04630 4.08868 Alpha virt. eigenvalues -- 4.18256 4.19996 4.21318 4.24320 4.27905 Alpha virt. eigenvalues -- 4.30299 4.31341 4.39803 4.44177 4.52159 Alpha virt. eigenvalues -- 4.55469 4.59597 4.86549 5.01372 5.43771 Alpha virt. eigenvalues -- 5.82243 6.80878 6.82825 6.87574 6.94646 Alpha virt. eigenvalues -- 7.09445 23.73888 23.84839 23.89598 23.95642 Alpha virt. eigenvalues -- 24.05935 24.11405 24.12592 49.89368 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.830168 -0.104447 -0.071287 0.266880 -0.437680 0.188429 2 C -0.104447 5.669556 -0.004373 -0.147677 0.263049 0.037551 3 C -0.071287 -0.004373 5.396061 0.082316 0.025060 -0.091665 4 C 0.266880 -0.147677 0.082316 5.803473 -0.630378 0.268945 5 C -0.437680 0.263049 0.025060 -0.630378 6.839092 -0.303370 6 C 0.188429 0.037551 -0.091665 0.268945 -0.303370 5.295730 7 C -0.021680 -0.150616 0.068620 -0.007540 -0.208980 0.097570 8 H -0.012349 -0.001435 -0.004166 0.003431 -0.066158 0.033622 9 H -0.045568 0.001171 0.000933 -0.006244 0.084352 -0.035317 10 H 0.021062 0.000809 0.000463 0.010372 -0.029629 -0.040533 11 H -0.039626 0.002502 0.001159 0.000968 -0.027126 0.344382 12 O 0.027392 -0.046599 0.016626 0.108439 -0.176355 0.055798 13 H 0.001526 0.001505 -0.001992 -0.004256 0.025228 -0.013071 14 H -0.000690 0.001610 -0.001014 -0.001749 0.005574 -0.000249 15 H 0.009331 0.002234 -0.001841 0.000806 0.388190 -0.024452 16 H 0.003616 -0.008663 -0.026829 0.416918 -0.011885 -0.028221 17 H -0.002911 0.009779 -0.039683 0.414514 -0.001049 -0.020491 18 H -0.014303 -0.064566 0.488870 -0.083583 0.021044 0.001202 19 H 0.016461 -0.032298 0.407175 -0.025120 0.003790 -0.002486 20 H -0.060249 0.432179 -0.034330 -0.012319 -0.001385 0.006108 21 H -0.021370 0.423560 -0.047348 0.017521 -0.012094 0.005528 22 H 0.447261 -0.049600 -0.003966 0.010515 -0.042602 -0.031259 23 H 0.381724 -0.014932 0.016392 -0.010108 0.046710 -0.041658 7 8 9 10 11 12 1 C -0.021680 -0.012349 -0.045568 0.021062 -0.039626 0.027392 2 C -0.150616 -0.001435 0.001171 0.000809 0.002502 -0.046599 3 C 0.068620 -0.004166 0.000933 0.000463 0.001159 0.016626 4 C -0.007540 0.003431 -0.006244 0.010372 0.000968 0.108439 5 C -0.208980 -0.066158 0.084352 -0.029629 -0.027126 -0.176355 6 C 0.097570 0.033622 -0.035317 -0.040533 0.344382 0.055798 7 C 5.565055 0.415905 0.375631 0.412161 -0.009985 0.009305 8 H 0.415905 0.492713 -0.025276 -0.022612 0.004659 0.000372 9 H 0.375631 -0.025276 0.509856 -0.019724 -0.007279 0.000051 10 H 0.412161 -0.022612 -0.019724 0.514095 -0.003554 -0.000306 11 H -0.009985 0.004659 -0.007279 -0.003554 0.494299 0.002682 12 O 0.009305 0.000372 0.000051 -0.000306 0.002682 7.935654 13 H -0.002561 -0.000033 0.000006 -0.000003 -0.000057 0.317186 14 H 0.003478 -0.000205 -0.000018 -0.000089 -0.000068 0.329893 15 H -0.014613 0.000257 -0.000409 0.004939 -0.006056 -0.008779 16 H 0.002580 -0.000038 0.000044 0.000009 -0.009173 0.000493 17 H -0.003271 0.000074 -0.000001 -0.000056 0.002180 -0.007313 18 H 0.005848 -0.000021 0.000009 0.000002 -0.000520 -0.001775 19 H -0.001265 -0.000001 -0.000000 -0.000003 -0.000013 0.000019 20 H 0.011288 -0.000012 0.000060 -0.000003 0.001522 0.000010 21 H -0.002093 0.000010 -0.000017 0.000009 0.000043 0.000080 22 H 0.010590 0.001096 -0.000064 -0.000227 0.004865 0.000114 23 H -0.022301 -0.000118 0.003107 -0.000048 -0.007158 -0.000114 13 14 15 16 17 18 1 C 0.001526 -0.000690 0.009331 0.003616 -0.002911 -0.014303 2 C 0.001505 0.001610 0.002234 -0.008663 0.009779 -0.064566 3 C -0.001992 -0.001014 -0.001841 -0.026829 -0.039683 0.488870 4 C -0.004256 -0.001749 0.000806 0.416918 0.414514 -0.083583 5 C 0.025228 0.005574 0.388190 -0.011885 -0.001049 0.021044 6 C -0.013071 -0.000249 -0.024452 -0.028221 -0.020491 0.001202 7 C -0.002561 0.003478 -0.014613 0.002580 -0.003271 0.005848 8 H -0.000033 -0.000205 0.000257 -0.000038 0.000074 -0.000021 9 H 0.000006 -0.000018 -0.000409 0.000044 -0.000001 0.000009 10 H -0.000003 -0.000089 0.004939 0.000009 -0.000056 0.000002 11 H -0.000057 -0.000068 -0.006056 -0.009173 0.002180 -0.000520 12 O 0.317186 0.329893 -0.008779 0.000493 -0.007313 -0.001775 13 H 0.388171 -0.023087 -0.000397 -0.000001 0.000299 0.000030 14 H -0.023087 0.382962 0.000209 -0.000034 0.000154 -0.000227 15 H -0.000397 0.000209 0.455258 -0.000097 -0.005640 -0.000103 16 H -0.000001 -0.000034 -0.000097 0.503376 -0.026815 0.005716 17 H 0.000299 0.000154 -0.005640 -0.026815 0.508653 -0.007831 18 H 0.000030 -0.000227 -0.000103 0.005716 -0.007831 0.548603 19 H 0.000005 0.000011 -0.000172 -0.009033 -0.001284 -0.035154 20 H 0.000000 -0.000002 -0.000127 0.000787 -0.000032 0.006317 21 H -0.000001 -0.000001 0.000081 -0.000147 -0.000219 -0.005488 22 H -0.000013 -0.000102 -0.000283 -0.000252 0.000246 0.000165 23 H 0.000004 0.000006 -0.000134 0.000179 0.000039 0.000077 19 20 21 22 23 1 C 0.016461 -0.060249 -0.021370 0.447261 0.381724 2 C -0.032298 0.432179 0.423560 -0.049600 -0.014932 3 C 0.407175 -0.034330 -0.047348 -0.003966 0.016392 4 C -0.025120 -0.012319 0.017521 0.010515 -0.010108 5 C 0.003790 -0.001385 -0.012094 -0.042602 0.046710 6 C -0.002486 0.006108 0.005528 -0.031259 -0.041658 7 C -0.001265 0.011288 -0.002093 0.010590 -0.022301 8 H -0.000001 -0.000012 0.000010 0.001096 -0.000118 9 H -0.000000 0.000060 -0.000017 -0.000064 0.003107 10 H -0.000003 -0.000003 0.000009 -0.000227 -0.000048 11 H -0.000013 0.001522 0.000043 0.004865 -0.007158 12 O 0.000019 0.000010 0.000080 0.000114 -0.000114 13 H 0.000005 0.000000 -0.000001 -0.000013 0.000004 14 H 0.000011 -0.000002 -0.000001 -0.000102 0.000006 15 H -0.000172 -0.000127 0.000081 -0.000283 -0.000134 16 H -0.009033 0.000787 -0.000147 -0.000252 0.000179 17 H -0.001284 -0.000032 -0.000219 0.000246 0.000039 18 H -0.035154 0.006317 -0.005488 0.000165 0.000077 19 H 0.560993 -0.006389 -0.004094 -0.000083 -0.000291 20 H -0.006389 0.552147 -0.033225 0.005898 -0.006832 21 H -0.004094 -0.033225 0.557709 -0.007673 -0.003561 22 H -0.000083 0.005898 -0.007673 0.522451 -0.030958 23 H -0.000291 -0.006832 -0.003561 -0.030958 0.539643 Mulliken charges: 1 1 C -0.361691 2 C -0.220298 3 C -0.175181 4 C -0.476124 5 C 0.246603 6 C 0.297909 7 C -0.533127 8 H 0.180286 9 H 0.164697 10 H 0.152866 11 H 0.251355 12 O -0.562877 13 H 0.311512 14 H 0.303639 15 H 0.201801 16 H 0.187469 17 H 0.180658 18 H 0.135686 19 H 0.129230 20 H 0.138585 21 H 0.132789 22 H 0.163881 23 H 0.150332 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.047478 2 C 0.051076 3 C 0.089736 4 C -0.107997 5 C 0.448404 6 C 0.549264 7 C -0.035278 12 O 0.052274 APT charges: 1 1 C 0.044364 2 C 0.112204 3 C 0.111994 4 C -0.116667 5 C 0.624329 6 C 0.203060 7 C 0.011213 8 H 0.031009 9 H 0.028030 10 H 0.013627 11 H -0.095662 12 O -0.698337 13 H 0.327650 14 H 0.321443 15 H 0.075784 16 H 0.050984 17 H 0.046969 18 H -0.024979 19 H -0.019071 20 H -0.038571 21 H -0.021862 22 H 0.007880 23 H 0.004609 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.056853 2 C 0.051772 3 C 0.067944 4 C -0.018714 5 C 0.700113 6 C 0.107398 7 C 0.083878 12 O -0.049244 Electronic spatial extent (au): = 1168.4516 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7784 Y= -0.6174 Z= 1.0530 Tot= 1.4477 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.0772 YY= -35.0115 ZZ= -39.3024 XY= -1.5356 XZ= -2.3766 YZ= 2.0859 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6135 YY= 4.4522 ZZ= 0.1613 XY= -1.5356 XZ= -2.3766 YZ= 2.0859 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.4702 YYY= -23.8083 ZZZ= -4.2923 XYY= 18.9680 XXY= -6.0912 XXZ= -5.4166 XZZ= 12.1595 YZZ= -7.8900 YYZ= -4.0978 XYZ= 7.6439 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -733.3291 YYYY= -460.6104 ZZZZ= -181.6475 XXXY= -9.4355 XXXZ= -12.6248 YYYX= -56.0552 YYYZ= 21.0109 ZZZX= -23.2916 ZZZY= 13.2565 XXYY= -176.8805 XXZZ= -128.4417 YYZZ= -116.4129 XXYZ= 11.1365 YYXZ= -17.2165 ZZXY= -16.1362 N-N= 4.066098536410D+02 E-N=-1.617151075242D+03 KE= 3.492453530203D+02 Exact polarizability: 110.318 5.476 118.213 1.397 -7.195 100.381 Approx polarizability: 113.131 1.948 127.614 -1.217 -6.174 114.176 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -422.5618 -25.6894 -12.3572 0.0004 0.0007 0.0008 Low frequencies --- 8.2087 45.1744 57.9678 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 224.2459617 616.8268904 343.4240892 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 -- -422.5317 43.6558 57.4832 Red. masses -- 1.9577 1.2905 3.9508 Frc consts -- 0.2059 0.0014 0.0077 IR Inten -- 473.8131 54.7182 2.7051 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.03 0.02 -0.02 -0.01 -0.09 0.06 0.06 2 6 -0.00 -0.00 -0.01 0.01 0.00 -0.01 -0.09 0.09 0.12 3 6 -0.01 -0.00 0.00 -0.01 -0.00 0.01 -0.13 0.07 0.01 4 6 0.04 -0.00 -0.04 -0.03 -0.00 0.02 -0.04 -0.03 -0.10 5 6 0.06 -0.13 -0.10 -0.02 -0.01 0.02 -0.02 -0.06 -0.11 6 6 -0.08 0.08 0.18 0.01 -0.02 0.00 -0.03 -0.03 -0.04 7 6 0.04 -0.02 -0.03 0.02 -0.05 0.00 0.01 -0.08 -0.11 8 1 0.01 -0.08 -0.03 0.04 -0.09 0.01 -0.07 -0.07 -0.15 9 1 0.08 -0.00 -0.05 0.04 -0.04 -0.04 0.06 -0.07 -0.07 10 1 0.04 0.02 -0.02 0.01 -0.04 0.02 0.05 -0.12 -0.17 11 1 -0.07 0.85 -0.24 -0.01 -0.01 0.00 0.06 -0.05 -0.02 12 8 -0.03 0.03 0.03 -0.00 0.11 -0.04 0.30 -0.01 0.14 13 1 -0.13 0.03 0.05 0.51 0.12 0.47 0.35 -0.01 0.23 14 1 -0.09 0.03 0.03 -0.51 -0.42 -0.14 0.27 -0.10 0.12 15 1 -0.03 -0.09 0.03 -0.03 -0.01 0.04 0.01 -0.12 -0.17 16 1 0.12 0.12 0.02 -0.04 0.00 0.01 0.05 -0.11 -0.06 17 1 -0.06 -0.07 0.10 -0.03 -0.00 0.02 -0.06 -0.04 -0.22 18 1 -0.04 -0.03 -0.00 -0.01 -0.01 0.01 -0.23 0.11 -0.06 19 1 -0.00 -0.00 0.05 -0.02 0.01 0.00 -0.14 0.09 0.05 20 1 0.00 0.00 -0.01 0.01 0.02 -0.02 -0.01 0.06 0.17 21 1 -0.01 -0.02 -0.01 0.02 0.00 -0.02 -0.15 0.16 0.18 22 1 0.03 -0.07 -0.01 0.03 -0.03 -0.01 -0.18 0.10 0.02 23 1 -0.03 -0.02 -0.08 0.04 -0.01 -0.02 -0.04 0.06 0.14 4 5 6 A A A Frequencies -- 78.4481 130.4398 150.5778 Red. masses -- 2.2902 2.3927 3.4333 Frc consts -- 0.0083 0.0240 0.0459 IR Inten -- 10.9761 8.9313 47.1149 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.07 -0.07 0.06 -0.08 -0.13 -0.05 0.05 0.06 2 6 0.01 0.01 -0.02 0.01 0.05 0.01 -0.03 -0.03 -0.07 3 6 -0.08 0.00 0.07 -0.12 0.03 0.10 0.04 -0.01 -0.02 4 6 -0.08 0.00 0.07 0.03 -0.01 -0.03 -0.08 0.08 0.10 5 6 -0.06 -0.02 0.06 0.00 0.01 -0.01 -0.07 0.05 0.10 6 6 0.01 -0.06 -0.01 -0.01 0.02 0.01 -0.07 0.06 0.11 7 6 0.05 -0.12 -0.01 -0.06 0.11 0.14 -0.00 -0.03 -0.02 8 1 0.08 -0.18 0.01 0.01 0.23 0.16 0.08 -0.33 0.07 9 1 0.09 -0.10 -0.07 -0.15 0.08 0.21 0.06 0.01 -0.31 10 1 0.01 -0.11 0.03 -0.09 0.11 0.17 -0.08 0.12 0.12 11 1 -0.02 0.00 -0.02 -0.12 0.07 -0.06 -0.04 0.25 0.05 12 8 0.06 0.18 -0.05 0.09 -0.09 -0.09 0.22 -0.13 -0.19 13 1 -0.16 0.17 -0.40 0.11 -0.09 -0.02 -0.09 -0.14 -0.13 14 1 0.36 0.53 0.02 -0.07 -0.16 -0.09 -0.07 -0.18 -0.19 15 1 -0.08 -0.03 0.09 -0.04 0.03 0.05 -0.07 0.04 0.10 16 1 -0.08 0.03 0.07 0.15 -0.12 0.03 -0.17 0.21 0.06 17 1 -0.10 -0.01 0.09 0.06 0.01 -0.16 -0.11 0.05 0.28 18 1 -0.11 -0.08 0.08 -0.30 -0.09 0.07 0.18 -0.00 0.04 19 1 -0.11 0.07 0.11 -0.15 0.14 0.29 0.05 -0.06 -0.12 20 1 0.02 0.10 -0.05 0.09 0.17 0.00 -0.16 -0.06 -0.13 21 1 0.02 0.00 -0.04 -0.03 0.03 0.04 0.06 -0.07 -0.16 22 1 0.07 -0.18 -0.04 0.09 -0.32 -0.07 0.02 0.15 0.07 23 1 0.11 -0.06 -0.16 0.12 -0.06 -0.35 -0.11 0.04 0.13 7 8 9 A A A Frequencies -- 186.3721 219.8961 264.0460 Red. masses -- 1.1035 1.1250 1.7005 Frc consts -- 0.0226 0.0320 0.0699 IR Inten -- 32.7667 250.3486 17.1917 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.00 0.01 0.00 0.00 -0.03 -0.04 2 6 0.00 -0.01 -0.03 -0.00 -0.00 -0.02 0.00 0.01 0.07 3 6 0.00 -0.01 0.00 0.00 -0.00 0.01 0.05 0.01 -0.06 4 6 -0.03 0.02 0.04 -0.00 0.01 0.01 0.04 -0.03 -0.06 5 6 0.01 -0.02 -0.01 -0.02 0.01 0.02 -0.09 0.08 0.13 6 6 0.00 -0.01 0.00 -0.02 0.02 0.04 -0.04 0.04 0.04 7 6 -0.00 0.01 0.00 0.01 -0.01 -0.01 0.02 -0.05 -0.05 8 1 -0.29 0.43 -0.20 -0.11 0.10 -0.08 -0.15 -0.02 -0.13 9 1 0.04 -0.03 0.52 0.06 -0.01 0.15 0.14 -0.03 0.06 10 1 0.21 -0.32 -0.32 0.08 -0.13 -0.12 0.11 -0.19 -0.19 11 1 0.03 0.00 -0.00 -0.01 0.11 0.00 -0.12 0.18 0.00 12 8 0.05 0.00 -0.01 -0.06 -0.03 -0.03 0.01 -0.03 0.01 13 1 -0.14 -0.00 -0.02 0.62 -0.02 0.02 0.11 -0.03 -0.22 14 1 -0.23 0.02 0.01 0.69 -0.08 -0.09 -0.31 0.18 0.08 15 1 0.02 -0.03 -0.03 -0.02 0.01 0.02 -0.15 0.15 0.25 16 1 -0.06 0.14 0.03 -0.00 0.00 0.02 0.01 -0.32 -0.07 17 1 -0.10 -0.01 0.15 0.02 0.02 0.01 0.23 0.07 -0.24 18 1 0.04 -0.03 0.03 0.01 -0.01 0.02 0.08 0.13 -0.09 19 1 -0.00 -0.01 -0.01 0.00 -0.00 0.01 0.07 -0.05 -0.13 20 1 -0.04 -0.00 -0.06 -0.03 0.00 -0.03 0.13 -0.03 0.16 21 1 0.03 -0.03 -0.07 0.02 -0.02 -0.04 -0.10 0.07 0.18 22 1 0.01 0.02 0.00 0.02 -0.00 0.01 -0.01 -0.19 -0.02 23 1 -0.00 -0.00 0.02 -0.02 0.00 -0.01 0.03 -0.02 -0.19 10 11 12 A A A Frequencies -- 280.6159 307.2598 329.5252 Red. masses -- 1.1097 1.6929 2.1546 Frc consts -- 0.0515 0.0942 0.1378 IR Inten -- 37.6024 6.0872 1.5027 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.02 0.04 -0.07 -0.02 -0.09 0.03 -0.09 2 6 -0.00 -0.00 -0.04 0.02 0.03 0.11 -0.04 -0.04 0.08 3 6 -0.02 0.00 0.02 0.05 0.04 -0.08 0.04 -0.04 -0.00 4 6 -0.01 0.00 0.01 -0.09 0.03 0.04 0.01 0.05 0.03 5 6 0.02 -0.03 -0.02 0.02 -0.07 -0.01 -0.01 0.05 -0.12 6 6 0.01 -0.01 0.00 0.02 -0.05 0.00 -0.04 0.06 -0.11 7 6 -0.01 0.02 -0.01 -0.07 0.07 -0.02 0.09 -0.09 0.14 8 1 0.03 -0.01 0.01 -0.03 0.10 -0.01 0.28 -0.05 0.23 9 1 -0.05 0.02 -0.07 -0.23 0.04 -0.08 0.26 -0.05 0.24 10 1 -0.02 0.09 0.03 -0.04 0.23 0.00 -0.12 -0.31 0.27 11 1 0.04 -0.02 0.00 0.03 0.01 -0.03 -0.06 0.07 -0.14 12 8 -0.01 -0.04 0.03 0.01 -0.01 -0.01 0.00 -0.01 0.00 13 1 0.59 -0.04 -0.46 0.18 -0.01 -0.06 0.16 -0.01 -0.09 14 1 -0.41 0.41 0.16 0.05 0.04 0.00 -0.06 0.08 0.03 15 1 0.03 -0.05 -0.04 -0.00 -0.10 0.01 0.02 0.10 -0.14 16 1 0.01 0.04 0.02 -0.21 0.29 -0.02 -0.01 0.26 0.03 17 1 -0.03 -0.01 0.02 -0.24 -0.06 0.27 -0.04 0.02 0.22 18 1 -0.04 -0.05 0.03 0.23 0.21 -0.07 0.12 0.03 0.00 19 1 -0.03 0.03 0.06 0.08 -0.07 -0.29 0.08 -0.11 -0.06 20 1 -0.07 0.02 -0.09 0.20 -0.04 0.23 0.10 -0.09 0.17 21 1 0.05 -0.03 -0.10 -0.12 0.15 0.25 -0.17 -0.04 0.20 22 1 0.01 0.09 0.01 -0.01 -0.24 -0.01 -0.17 -0.01 -0.11 23 1 -0.01 0.01 0.08 0.13 -0.05 -0.15 -0.14 0.02 -0.11 13 14 15 A A A Frequencies -- 434.7638 483.0774 570.7161 Red. masses -- 3.4641 2.4439 1.5798 Frc consts -- 0.3858 0.3360 0.3032 IR Inten -- 5.9655 8.7079 49.7204 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.06 0.09 0.06 0.16 -0.07 -0.04 -0.01 -0.03 2 6 0.03 -0.14 0.05 0.21 0.00 0.03 -0.09 0.00 -0.01 3 6 -0.17 -0.18 -0.09 0.02 -0.07 0.04 -0.00 0.03 0.01 4 6 -0.11 0.04 -0.10 -0.04 -0.12 0.05 -0.01 -0.01 0.02 5 6 -0.07 0.08 0.00 -0.12 -0.03 -0.03 -0.00 -0.06 0.08 6 6 0.13 0.10 0.03 -0.05 -0.00 -0.05 0.08 -0.09 -0.08 7 6 0.18 0.14 -0.02 -0.07 0.00 -0.02 0.08 0.06 0.00 8 1 0.15 0.13 -0.03 -0.06 0.05 -0.03 0.23 0.26 0.05 9 1 0.16 0.14 -0.03 -0.13 -0.01 -0.01 -0.12 0.00 0.10 10 1 0.20 0.17 -0.03 -0.05 0.04 -0.02 0.02 0.13 0.09 11 1 0.13 0.08 0.05 -0.17 0.17 -0.16 -0.04 0.41 -0.29 12 8 -0.00 0.00 0.00 0.01 -0.00 -0.01 0.00 -0.00 -0.01 13 1 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.00 0.01 14 1 -0.01 0.00 0.00 0.02 -0.01 -0.01 0.03 -0.02 -0.02 15 1 -0.16 -0.06 0.07 -0.16 0.07 0.06 -0.19 0.04 0.37 16 1 -0.20 0.15 -0.14 -0.03 -0.08 0.06 0.05 -0.17 0.05 17 1 -0.04 0.06 0.10 0.02 -0.10 0.11 0.03 0.01 -0.10 18 1 -0.34 -0.31 -0.11 -0.05 -0.21 0.06 0.10 0.12 0.02 19 1 -0.21 -0.05 0.13 -0.11 0.16 0.07 0.05 -0.08 -0.09 20 1 0.14 -0.26 0.16 0.41 -0.03 0.15 -0.13 0.03 -0.04 21 1 -0.02 0.11 0.15 -0.00 0.03 0.23 -0.06 -0.05 -0.05 22 1 0.02 0.01 0.07 0.03 0.49 -0.14 -0.24 0.26 -0.14 23 1 -0.12 -0.09 0.09 -0.07 0.12 0.27 -0.02 -0.02 0.29 16 17 18 A A A Frequencies -- 619.1843 768.5843 795.8262 Red. masses -- 2.0216 2.4092 1.4765 Frc consts -- 0.4567 0.8385 0.5510 IR Inten -- 8.1209 9.4975 8.2529 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.00 0.08 -0.12 0.11 -0.02 -0.00 -0.08 2 6 0.01 -0.01 -0.02 0.10 -0.07 0.05 -0.02 -0.03 -0.09 3 6 -0.02 0.01 -0.06 0.00 0.03 0.05 -0.04 0.01 -0.03 4 6 0.09 0.15 -0.09 -0.05 0.18 -0.03 -0.05 0.07 0.08 5 6 0.10 0.02 0.09 -0.09 0.03 -0.12 0.07 -0.03 0.02 6 6 -0.01 -0.08 -0.01 -0.00 -0.01 -0.04 -0.00 -0.00 0.06 7 6 -0.11 -0.09 0.02 -0.08 -0.06 -0.01 0.01 0.00 0.01 8 1 -0.09 -0.06 0.02 0.07 0.08 0.04 -0.03 -0.02 -0.00 9 1 -0.12 -0.10 0.04 -0.18 -0.10 0.09 0.02 0.01 -0.01 10 1 -0.11 -0.11 0.01 -0.19 -0.07 0.09 0.05 0.03 -0.01 11 1 -0.08 0.07 -0.07 0.05 0.27 -0.13 0.12 -0.06 0.12 12 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 13 1 0.02 -0.00 -0.01 -0.01 -0.00 -0.00 -0.01 0.00 0.01 14 1 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 15 1 -0.01 0.12 0.28 -0.12 -0.09 -0.14 0.21 -0.17 -0.21 16 1 -0.04 0.36 -0.15 0.21 -0.20 0.10 0.10 -0.33 0.14 17 1 -0.05 0.07 0.18 0.18 0.31 -0.36 0.07 0.16 -0.34 18 1 -0.32 -0.20 -0.11 0.24 0.12 0.12 0.14 -0.08 0.09 19 1 -0.01 0.11 0.34 0.04 -0.09 -0.14 -0.02 -0.04 -0.09 20 1 0.19 -0.10 0.11 -0.04 -0.01 -0.05 0.38 -0.11 0.16 21 1 -0.13 0.14 0.14 0.27 -0.02 -0.09 -0.35 0.16 0.24 22 1 -0.05 0.23 -0.06 0.03 0.02 0.07 0.12 0.20 -0.06 23 1 -0.00 -0.05 0.29 -0.01 -0.14 0.21 -0.14 -0.03 0.09 19 20 21 A A A Frequencies -- 859.6963 863.9446 894.5496 Red. masses -- 1.5313 1.8546 2.2752 Frc consts -- 0.6668 0.8156 1.0727 IR Inten -- 7.5083 6.6600 5.7849 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 0.07 -0.13 0.01 0.00 0.05 0.16 -0.06 2 6 -0.03 0.07 -0.02 0.09 -0.06 -0.00 -0.11 -0.01 0.02 3 6 -0.02 -0.09 -0.09 0.14 0.12 0.01 0.07 -0.10 0.07 4 6 0.03 -0.02 0.08 -0.05 0.03 -0.04 0.01 0.12 -0.08 5 6 -0.00 0.02 0.02 -0.04 -0.05 0.04 -0.11 -0.05 -0.03 6 6 -0.01 -0.02 -0.04 -0.01 -0.03 -0.00 0.07 -0.06 0.05 7 6 -0.03 -0.04 -0.04 0.05 0.01 -0.02 0.01 -0.04 0.04 8 1 0.25 0.23 0.06 0.15 0.14 0.02 -0.19 0.01 -0.07 9 1 -0.22 -0.11 0.15 -0.07 -0.02 0.05 -0.28 -0.10 -0.10 10 1 -0.20 -0.01 0.14 -0.01 0.07 0.06 0.23 0.27 -0.07 11 1 0.30 0.34 -0.01 0.21 0.06 0.08 0.05 -0.11 0.06 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 0.01 -0.01 0.00 0.00 14 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 15 1 0.14 0.02 -0.17 0.03 -0.19 -0.11 -0.22 -0.27 0.02 16 1 0.00 -0.14 0.07 -0.19 -0.11 -0.11 0.07 0.07 -0.05 17 1 0.23 0.07 0.09 -0.09 0.02 -0.15 0.12 0.16 -0.02 18 1 -0.08 -0.23 -0.05 -0.20 -0.22 0.00 0.06 -0.12 0.08 19 1 -0.07 0.02 0.02 -0.00 0.46 0.35 0.21 -0.26 0.21 20 1 -0.06 -0.13 0.04 0.01 -0.22 0.02 -0.09 -0.04 0.04 21 1 -0.01 0.24 -0.01 0.02 -0.23 0.02 -0.20 -0.16 0.06 22 1 0.01 -0.26 0.12 -0.14 -0.23 0.04 0.08 -0.07 -0.01 23 1 0.22 0.12 -0.22 -0.14 0.02 -0.22 0.25 0.21 -0.20 22 23 24 A A A Frequencies -- 962.8266 974.3918 1013.1061 Red. masses -- 1.3116 2.4488 1.4866 Frc consts -- 0.7164 1.3699 0.8990 IR Inten -- 10.0709 5.6848 5.8161 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 0.05 -0.01 0.14 -0.10 -0.07 -0.05 -0.03 2 6 0.02 -0.00 -0.00 0.09 -0.09 0.12 0.05 0.04 0.02 3 6 0.00 -0.02 -0.04 -0.12 -0.04 -0.01 -0.03 0.01 -0.07 4 6 -0.04 0.04 0.05 -0.07 0.02 -0.03 0.06 0.01 0.06 5 6 0.07 -0.05 -0.05 0.16 0.02 0.09 -0.05 0.03 -0.02 6 6 0.02 0.01 -0.03 0.06 0.03 0.01 0.03 -0.03 0.02 7 6 -0.02 0.02 0.02 -0.07 -0.07 0.02 0.05 -0.05 0.08 8 1 -0.14 -0.16 -0.01 -0.09 -0.00 -0.00 -0.29 -0.01 -0.09 9 1 0.15 0.07 -0.08 -0.18 -0.10 -0.00 -0.27 -0.10 -0.16 10 1 0.05 -0.07 -0.08 -0.03 0.03 0.01 0.37 0.34 -0.10 11 1 -0.36 -0.15 -0.20 0.20 0.17 0.03 -0.17 -0.00 -0.06 12 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 13 1 0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 14 1 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 15 1 -0.20 0.15 0.39 0.22 -0.02 0.01 0.07 -0.05 -0.23 16 1 0.18 -0.12 0.16 -0.14 -0.11 -0.07 0.11 0.02 0.08 17 1 -0.06 0.05 -0.20 -0.08 0.03 -0.14 0.28 0.10 0.18 18 1 0.07 -0.25 0.08 -0.01 0.25 -0.08 -0.07 -0.00 -0.08 19 1 -0.08 0.12 -0.02 -0.14 -0.09 -0.28 -0.12 0.16 -0.09 20 1 -0.10 -0.28 0.04 -0.26 0.06 -0.12 -0.07 0.02 -0.04 21 1 0.07 0.13 -0.02 0.31 -0.37 -0.14 0.17 0.12 -0.08 22 1 -0.19 -0.24 0.04 -0.13 -0.03 -0.11 -0.29 -0.02 -0.10 23 1 0.12 0.09 -0.17 -0.14 0.12 -0.23 -0.20 -0.08 0.05 25 26 27 A A A Frequencies -- 1048.4553 1057.7318 1096.8800 Red. masses -- 1.3210 1.9800 1.2740 Frc consts -- 0.8555 1.3051 0.9031 IR Inten -- 11.6276 3.6278 9.1249 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.02 0.03 -0.11 -0.02 -0.03 0.03 -0.00 -0.04 2 6 0.06 -0.01 -0.07 0.09 0.14 0.02 -0.02 -0.02 0.02 3 6 -0.06 0.02 0.04 0.02 -0.14 0.02 -0.01 0.04 -0.05 4 6 0.05 -0.01 -0.04 -0.01 0.08 -0.04 0.04 -0.00 0.04 5 6 -0.02 -0.01 -0.01 0.00 -0.08 0.05 -0.05 -0.03 -0.02 6 6 0.01 -0.00 0.01 -0.04 -0.03 0.00 0.04 -0.01 -0.02 7 6 0.02 -0.03 -0.01 -0.01 0.07 -0.02 -0.06 0.06 0.03 8 1 0.06 0.10 -0.01 0.09 -0.09 0.05 -0.15 -0.27 0.04 9 1 -0.17 -0.08 0.04 0.31 0.14 0.03 0.31 0.16 -0.06 10 1 0.01 0.08 0.04 -0.11 -0.18 -0.00 -0.06 -0.22 -0.07 11 1 0.36 -0.10 0.18 0.09 -0.10 0.07 0.51 0.10 0.14 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 -0.01 0.00 -0.00 14 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 15 1 -0.28 0.07 0.37 -0.04 -0.35 0.02 -0.16 -0.18 0.09 16 1 0.34 0.23 0.11 -0.05 -0.05 -0.06 0.15 0.02 0.10 17 1 -0.07 -0.08 0.07 0.15 0.14 0.03 0.27 0.09 0.17 18 1 0.18 0.11 0.11 0.08 -0.09 0.03 -0.09 0.04 -0.08 19 1 -0.09 -0.03 -0.25 0.12 -0.29 0.07 -0.14 0.22 -0.09 20 1 0.22 0.02 0.01 0.03 0.36 -0.10 -0.09 -0.09 0.01 21 1 -0.06 0.08 0.06 0.28 0.28 -0.12 -0.05 -0.22 0.00 22 1 0.07 -0.12 0.10 -0.23 -0.02 -0.07 -0.07 0.05 -0.08 23 1 -0.24 0.00 -0.20 -0.19 -0.04 -0.02 0.13 0.01 0.08 28 29 30 A A A Frequencies -- 1103.2097 1146.3846 1178.7421 Red. masses -- 1.5925 1.4929 2.1160 Frc consts -- 1.1420 1.1559 1.7322 IR Inten -- 21.7908 1.6805 0.2407 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.00 0.00 -0.03 -0.03 -0.03 -0.01 0.01 2 6 -0.03 0.06 -0.02 -0.03 0.02 0.05 -0.03 0.02 -0.05 3 6 0.08 -0.03 0.04 0.05 -0.01 -0.06 0.02 0.02 0.04 4 6 -0.08 -0.07 -0.01 -0.03 0.02 0.09 -0.01 -0.06 -0.02 5 6 0.03 0.06 -0.04 0.04 -0.04 -0.10 -0.00 0.03 0.01 6 6 0.07 0.06 -0.02 0.00 0.07 0.05 0.24 0.11 0.05 7 6 -0.05 -0.04 0.08 0.01 -0.05 -0.04 -0.10 -0.05 -0.05 8 1 -0.29 -0.15 -0.03 0.13 0.16 -0.01 0.09 -0.01 0.03 9 1 -0.10 -0.04 -0.12 -0.18 -0.10 0.09 -0.06 -0.06 0.11 10 1 0.12 0.05 -0.06 -0.08 0.05 0.08 -0.31 -0.23 0.08 11 1 0.52 0.27 0.09 0.09 -0.29 0.11 -0.41 -0.02 -0.14 12 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 13 1 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 14 1 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 15 1 -0.04 0.21 0.10 -0.27 0.14 0.39 -0.09 -0.53 -0.07 16 1 -0.16 -0.07 -0.06 -0.18 -0.18 -0.00 -0.06 0.03 -0.04 17 1 -0.24 -0.13 -0.20 0.25 0.14 0.02 0.18 0.01 0.19 18 1 0.06 -0.20 0.10 -0.26 0.05 -0.22 0.08 -0.04 0.09 19 1 0.13 -0.07 0.18 0.05 0.05 0.16 -0.09 0.15 -0.09 20 1 0.02 0.03 0.01 -0.04 0.25 -0.05 0.05 -0.05 0.02 21 1 0.02 0.25 -0.03 0.03 -0.11 -0.03 -0.15 0.04 0.06 22 1 -0.20 0.03 -0.08 0.21 0.13 0.01 -0.14 -0.04 -0.03 23 1 -0.08 -0.07 0.07 -0.22 -0.07 0.02 -0.23 -0.04 -0.07 31 32 33 A A A Frequencies -- 1194.2602 1206.7229 1274.9291 Red. masses -- 1.3597 1.4194 1.2559 Frc consts -- 1.1426 1.2178 1.2028 IR Inten -- 2.7952 1.6848 0.8994 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.09 0.07 0.04 -0.03 -0.03 -0.01 0.02 2 6 -0.02 0.04 0.06 -0.02 -0.07 0.03 -0.02 0.03 0.05 3 6 0.02 -0.02 -0.02 -0.02 0.08 -0.05 0.05 -0.04 -0.08 4 6 -0.01 -0.01 -0.03 0.06 -0.00 0.05 -0.03 0.00 0.01 5 6 -0.01 0.03 0.02 -0.06 -0.05 0.03 -0.02 0.02 0.04 6 6 -0.04 0.03 0.08 0.02 0.02 -0.01 0.05 -0.02 -0.03 7 6 0.02 -0.02 -0.06 -0.02 0.01 -0.01 -0.02 0.00 0.01 8 1 0.17 0.16 -0.01 0.02 -0.02 0.01 -0.02 -0.05 0.01 9 1 -0.08 -0.06 0.13 0.03 0.02 0.01 0.01 0.01 -0.04 10 1 -0.12 0.04 0.10 -0.06 -0.07 0.00 0.02 -0.05 -0.04 11 1 0.06 -0.22 0.23 0.03 -0.03 0.02 -0.09 0.13 -0.09 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 -0.00 0.00 -0.00 0.00 0.00 -0.00 14 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 15 1 -0.00 -0.04 -0.01 -0.02 -0.09 -0.05 0.05 -0.07 -0.09 16 1 0.35 0.15 0.15 0.13 0.00 0.09 0.47 0.11 0.26 17 1 -0.20 -0.08 -0.10 -0.22 -0.13 -0.06 -0.29 -0.11 -0.18 18 1 0.16 -0.30 0.15 -0.11 0.07 -0.08 -0.08 -0.17 -0.09 19 1 -0.12 0.18 -0.08 0.28 -0.29 0.30 -0.02 0.10 0.04 20 1 -0.26 -0.23 0.03 -0.13 -0.21 0.02 0.01 0.37 -0.06 21 1 0.12 0.02 -0.07 0.25 0.48 -0.10 -0.04 -0.25 0.01 22 1 -0.25 0.13 -0.21 0.01 0.05 -0.06 0.40 0.06 0.16 23 1 0.19 -0.02 0.21 -0.41 -0.05 -0.16 -0.20 -0.03 -0.07 34 35 36 A A A Frequencies -- 1301.6153 1346.6634 1372.6206 Red. masses -- 1.1803 1.2765 1.3978 Frc consts -- 1.1781 1.3639 1.5516 IR Inten -- 2.4334 2.1730 7.1986 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.02 0.05 0.02 0.01 0.09 0.04 0.04 2 6 -0.05 0.01 0.05 0.01 0.05 0.00 -0.07 -0.09 0.02 3 6 0.01 0.00 0.03 -0.03 0.03 -0.03 0.01 0.00 -0.03 4 6 -0.00 -0.00 -0.05 -0.02 0.01 -0.03 0.07 0.03 0.01 5 6 0.03 -0.02 0.01 -0.04 -0.04 -0.01 -0.01 -0.03 0.01 6 6 -0.04 -0.02 -0.05 0.05 -0.06 0.06 -0.04 0.03 -0.02 7 6 0.00 0.00 0.02 -0.01 0.03 -0.02 0.01 -0.00 -0.00 8 1 -0.02 0.00 0.01 0.08 -0.11 0.04 -0.05 0.04 -0.04 9 1 0.01 0.01 -0.06 0.03 0.02 0.09 -0.01 -0.01 -0.02 10 1 0.08 0.02 -0.05 -0.05 -0.08 -0.02 -0.03 0.02 0.05 11 1 0.02 0.04 -0.06 0.01 -0.04 0.01 0.02 -0.03 0.02 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 -0.00 -0.00 -0.00 0.00 0.00 0.00 14 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 15 1 0.00 -0.04 0.04 0.21 0.61 -0.12 -0.04 -0.10 0.02 16 1 -0.17 -0.01 -0.13 0.01 0.02 -0.02 -0.16 -0.08 -0.10 17 1 0.20 0.07 0.13 0.17 0.08 0.09 -0.15 -0.07 -0.04 18 1 0.25 -0.23 0.24 0.18 -0.22 0.16 0.14 -0.27 0.13 19 1 -0.20 0.28 -0.16 0.07 -0.11 0.06 -0.17 0.24 -0.17 20 1 -0.23 -0.17 0.04 -0.03 0.01 -0.00 0.24 0.63 -0.10 21 1 0.10 0.24 -0.04 -0.14 -0.30 0.06 -0.01 0.08 -0.00 22 1 0.48 0.15 0.11 -0.19 -0.07 -0.05 -0.38 -0.13 -0.09 23 1 -0.33 -0.07 -0.10 -0.40 -0.07 -0.08 -0.12 -0.00 -0.02 37 38 39 A A A Frequencies -- 1380.2212 1389.4908 1391.9843 Red. masses -- 1.5935 1.5321 1.7405 Frc consts -- 1.7885 1.7428 1.9870 IR Inten -- 0.3841 5.7124 2.8970 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.03 -0.01 -0.08 0.03 -0.04 -0.08 0.01 -0.05 2 6 0.06 0.04 0.04 -0.01 -0.12 0.03 -0.01 -0.03 0.01 3 6 -0.11 0.06 -0.08 -0.01 0.08 -0.03 0.02 -0.07 0.04 4 6 0.12 0.01 0.06 -0.07 -0.07 -0.01 0.09 0.06 0.04 5 6 -0.03 0.01 -0.03 0.02 0.03 -0.01 -0.07 -0.00 -0.05 6 6 0.03 0.03 -0.01 0.03 -0.04 0.04 0.10 -0.07 0.09 7 6 -0.00 -0.01 0.01 -0.02 0.00 -0.01 -0.02 0.04 -0.03 8 1 -0.03 0.01 -0.01 0.08 -0.03 0.04 0.11 -0.23 0.07 9 1 -0.03 -0.01 -0.03 0.05 0.01 0.06 -0.04 0.00 0.19 10 1 -0.00 -0.01 -0.00 0.02 0.02 -0.04 -0.05 -0.11 -0.05 11 1 0.00 0.00 -0.01 -0.02 0.03 -0.01 -0.01 0.03 0.01 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 0.00 -0.00 -0.00 14 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 1 -0.14 -0.18 0.06 0.04 0.11 -0.01 0.04 0.39 -0.09 16 1 -0.35 -0.12 -0.18 0.07 0.34 0.05 -0.25 -0.06 -0.14 17 1 -0.21 -0.13 -0.09 0.41 0.16 -0.06 -0.32 -0.10 -0.24 18 1 0.32 -0.37 0.28 0.11 -0.23 0.14 -0.05 0.20 -0.10 19 1 0.14 -0.27 0.12 0.14 -0.10 0.13 -0.25 0.28 -0.19 20 1 -0.10 -0.01 -0.03 0.11 0.36 -0.09 -0.05 0.03 -0.03 21 1 -0.05 -0.32 0.05 0.19 0.33 -0.05 0.10 0.30 -0.02 22 1 0.23 0.03 0.08 0.14 -0.07 0.06 0.17 0.02 0.04 23 1 0.22 0.02 0.10 0.35 0.10 0.13 0.14 0.05 0.04 40 41 42 A A A Frequencies -- 1418.8624 1425.3528 1467.4979 Red. masses -- 1.2238 1.1435 1.1222 Frc consts -- 1.4516 1.3688 1.4239 IR Inten -- 5.1135 29.8187 20.5050 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 -0.01 -0.04 -0.01 -0.01 -0.02 -0.05 0.05 2 6 -0.00 -0.01 0.00 -0.00 -0.03 0.01 -0.00 -0.01 0.00 3 6 0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.01 -0.01 -0.01 4 6 -0.00 0.03 -0.03 -0.03 0.03 -0.06 0.01 0.00 0.00 5 6 -0.02 -0.02 -0.00 0.01 -0.01 0.00 -0.02 -0.04 0.02 6 6 0.03 0.03 0.01 0.01 0.02 -0.01 0.02 0.03 -0.00 7 6 -0.10 -0.07 0.02 0.05 0.03 -0.01 -0.00 -0.02 -0.00 8 1 0.35 0.38 0.15 -0.23 -0.21 -0.10 -0.10 0.06 -0.06 9 1 0.42 0.09 -0.19 -0.25 -0.06 0.10 0.11 0.01 0.01 10 1 0.27 0.23 -0.22 -0.17 -0.13 0.14 -0.07 0.10 0.10 11 1 0.02 -0.04 0.02 0.01 -0.03 -0.00 -0.00 -0.01 -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 0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 14 1 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 15 1 0.04 0.14 -0.03 0.06 0.10 -0.02 0.06 0.10 -0.03 16 1 0.10 -0.33 0.03 0.20 -0.51 0.07 -0.01 0.12 -0.01 17 1 -0.13 -0.07 0.32 -0.11 -0.07 0.56 0.06 0.03 -0.09 18 1 0.03 0.01 0.01 0.07 -0.02 0.04 0.12 0.07 0.02 19 1 -0.01 0.03 0.02 0.04 -0.00 0.08 -0.03 0.07 0.10 20 1 0.04 0.05 -0.00 0.05 0.07 -0.00 0.05 0.04 0.01 21 1 0.03 0.04 -0.02 0.08 0.08 -0.04 0.03 -0.01 -0.02 22 1 0.01 -0.01 0.00 0.08 0.06 0.02 -0.09 0.63 -0.11 23 1 0.09 0.01 0.04 0.18 0.04 0.00 0.23 0.05 -0.62 43 44 45 A A A Frequencies -- 1472.9715 1484.7155 1494.6734 Red. masses -- 1.0671 1.0691 1.0874 Frc consts -- 1.3641 1.3885 1.4314 IR Inten -- 13.5635 16.2983 12.0892 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 0.01 0.00 0.01 0.02 0.01 0.00 2 6 -0.01 -0.00 0.00 -0.01 0.01 0.00 0.03 -0.02 -0.01 3 6 -0.00 0.01 -0.00 0.00 0.01 0.00 -0.02 -0.05 -0.04 4 6 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 5 6 0.02 0.03 -0.01 0.01 0.03 -0.01 0.01 0.01 0.00 6 6 -0.03 0.00 0.00 -0.01 -0.02 -0.02 -0.01 0.00 -0.01 7 6 -0.02 0.04 0.00 -0.03 -0.02 -0.04 -0.00 0.00 -0.00 8 1 0.44 -0.32 0.27 -0.04 -0.35 0.02 0.04 -0.08 0.03 9 1 -0.38 -0.08 0.10 0.27 -0.01 0.64 -0.01 -0.01 0.09 10 1 0.35 -0.21 -0.42 0.08 0.57 0.08 0.05 0.06 -0.03 11 1 -0.02 -0.00 0.02 0.01 0.02 -0.03 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 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 14 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 15 1 -0.05 -0.13 0.03 -0.05 -0.11 0.03 -0.02 -0.06 0.02 16 1 0.00 -0.05 0.01 -0.00 -0.07 0.00 0.03 0.01 0.01 17 1 -0.01 -0.01 0.05 -0.03 -0.02 0.05 0.01 -0.00 0.00 18 1 -0.01 -0.04 0.01 -0.06 -0.07 0.00 0.45 0.38 0.02 19 1 0.02 -0.03 0.00 0.03 -0.05 -0.06 -0.08 0.26 0.53 20 1 0.07 0.01 0.04 0.03 -0.02 0.03 -0.27 0.10 -0.20 21 1 0.03 -0.05 -0.04 0.02 -0.04 -0.03 -0.24 0.11 0.24 22 1 -0.10 0.17 -0.06 0.01 -0.00 0.01 -0.03 -0.09 0.00 23 1 0.04 0.01 -0.18 -0.06 -0.01 -0.03 -0.03 -0.01 0.07 46 47 48 A A A Frequencies -- 1500.3324 1550.1534 1627.3318 Red. masses -- 1.0905 2.9292 1.0819 Frc consts -- 1.4462 4.1472 1.6881 IR Inten -- 6.4543 20.7950 109.6245 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.01 -0.02 -0.03 -0.01 -0.00 -0.00 -0.00 2 6 -0.07 0.03 0.00 0.00 0.01 -0.01 -0.00 0.00 0.00 3 6 -0.02 -0.03 -0.02 0.00 -0.02 0.02 -0.00 0.00 -0.00 4 6 0.00 -0.01 0.00 0.02 0.03 -0.01 0.00 -0.00 0.00 5 6 -0.00 0.00 -0.00 -0.06 -0.25 0.12 -0.00 -0.00 0.00 6 6 0.00 -0.00 0.00 0.02 0.27 -0.13 0.00 0.00 -0.00 7 6 -0.00 -0.00 -0.00 -0.02 -0.02 0.00 0.00 0.00 -0.00 8 1 -0.01 0.00 -0.01 0.04 -0.28 0.07 -0.00 -0.01 -0.00 9 1 0.01 0.00 0.00 -0.23 -0.10 0.24 -0.00 -0.00 0.01 10 1 -0.01 0.00 0.01 0.16 0.13 -0.11 -0.00 0.00 0.00 11 1 -0.01 0.01 -0.01 0.06 -0.14 -0.07 0.00 -0.01 0.00 12 8 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.04 -0.05 13 1 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.03 0.02 0.70 14 1 -0.00 -0.00 -0.00 0.00 -0.02 -0.00 -0.01 0.69 0.17 15 1 -0.00 -0.00 0.00 0.26 0.30 -0.10 -0.00 -0.00 -0.00 16 1 -0.03 0.04 -0.01 0.03 0.28 -0.00 0.00 0.01 -0.00 17 1 0.01 0.00 -0.04 0.15 0.10 -0.18 0.00 0.00 -0.01 18 1 0.28 0.20 0.03 -0.05 0.02 -0.02 0.00 -0.00 0.00 19 1 -0.07 0.16 0.29 -0.04 0.02 -0.09 0.00 -0.00 0.00 20 1 0.49 -0.13 0.34 -0.01 -0.03 -0.00 -0.00 -0.00 0.00 21 1 0.37 -0.21 -0.41 -0.03 -0.01 0.01 0.00 0.00 -0.00 22 1 0.03 -0.11 0.03 0.12 -0.20 0.08 0.00 -0.00 0.00 23 1 -0.04 -0.00 0.10 0.19 -0.01 0.35 0.00 -0.00 0.00 49 50 51 A A A Frequencies -- 2261.6487 3017.8552 3023.4461 Red. masses -- 1.0708 1.0731 1.0710 Frc consts -- 3.2269 5.7581 5.7684 IR Inten -- 69.3319 6.6672 17.0535 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.03 2 6 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.04 -0.03 -0.05 3 6 -0.00 0.00 -0.00 -0.01 0.00 0.01 -0.01 0.01 0.02 4 6 -0.00 0.00 0.00 0.03 0.01 -0.07 -0.00 -0.00 0.01 5 6 0.01 -0.03 -0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 6 6 0.02 -0.01 -0.06 0.00 -0.00 -0.00 -0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 8 1 -0.01 -0.01 -0.01 0.00 -0.00 -0.01 -0.02 0.01 0.03 9 1 0.00 -0.00 0.01 -0.00 0.01 0.00 0.00 -0.02 -0.00 10 1 0.00 0.01 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.02 11 1 -0.37 0.32 0.87 -0.00 -0.01 0.01 0.00 0.00 -0.01 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 -0.00 -0.00 0.00 0.00 -0.00 -0.00 14 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 15 1 -0.01 0.03 0.03 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 16 1 -0.00 -0.00 -0.01 -0.43 0.00 0.86 0.05 -0.00 -0.10 17 1 0.02 0.02 0.01 0.08 -0.16 -0.03 -0.02 0.05 0.01 18 1 0.00 -0.00 0.00 0.07 -0.06 -0.15 0.09 -0.07 -0.20 19 1 0.00 -0.00 0.00 0.01 0.01 -0.00 -0.01 -0.01 0.01 20 1 -0.01 0.00 -0.00 -0.04 0.03 0.07 -0.37 0.28 0.73 21 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.14 0.03 -0.18 22 1 0.01 -0.01 -0.00 0.00 -0.00 -0.01 0.11 -0.06 -0.32 23 1 -0.01 -0.00 0.01 0.00 -0.01 -0.00 -0.00 0.03 0.01 52 53 54 A A A Frequencies -- 3033.9127 3041.9468 3048.6711 Red. masses -- 1.0647 1.0634 1.0372 Frc consts -- 5.7739 5.7975 5.6799 IR Inten -- 17.4936 42.9988 6.1978 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.06 0.00 0.01 -0.01 0.00 0.00 -0.01 2 6 0.02 -0.01 -0.01 0.02 -0.01 -0.00 0.00 -0.00 0.00 3 6 -0.00 0.01 0.01 -0.00 -0.04 -0.05 -0.00 -0.00 -0.00 4 6 -0.00 -0.00 0.00 -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 -0.00 -0.00 6 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 7 6 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.04 0.02 -0.02 8 1 0.05 -0.02 -0.12 0.02 -0.01 -0.05 -0.28 0.10 0.62 9 1 -0.02 0.07 0.01 -0.01 0.04 0.00 0.12 -0.47 -0.05 10 1 0.05 -0.02 0.06 0.02 -0.01 0.03 -0.33 0.13 -0.35 11 1 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.01 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 -0.00 0.00 0.00 -0.00 0.00 0.00 14 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 15 1 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.01 16 1 0.02 -0.00 -0.04 -0.04 0.00 0.08 -0.01 -0.00 0.01 17 1 -0.02 0.04 0.00 0.07 -0.17 -0.02 0.00 -0.00 -0.00 18 1 0.08 -0.07 -0.19 -0.32 0.26 0.70 -0.01 0.01 0.03 19 1 -0.06 -0.03 0.02 0.35 0.21 -0.09 0.02 0.01 -0.00 20 1 -0.10 0.08 0.21 -0.10 0.07 0.19 -0.01 0.00 0.01 21 1 -0.10 0.02 -0.12 -0.14 0.03 -0.17 -0.03 0.01 -0.03 22 1 -0.27 0.15 0.78 -0.03 0.02 0.09 -0.05 0.03 0.15 23 1 0.07 -0.34 -0.04 0.02 -0.08 -0.01 0.01 -0.06 -0.01 55 56 57 A A A Frequencies -- 3070.8507 3083.8641 3085.9116 Red. masses -- 1.0865 1.0923 1.0982 Frc consts -- 6.0366 6.1207 6.1616 IR Inten -- 4.9330 29.9812 26.7279 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.01 -0.06 -0.01 0.02 -0.06 -0.03 2 6 0.00 0.00 0.01 0.03 -0.00 0.05 -0.02 0.00 -0.06 3 6 -0.01 -0.01 -0.01 -0.00 0.00 0.01 -0.01 -0.01 0.00 4 6 0.04 -0.07 -0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 6 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 7 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 8 1 0.00 -0.00 -0.01 0.01 -0.00 -0.03 0.01 -0.00 -0.03 9 1 -0.00 0.01 0.00 0.01 -0.02 -0.00 0.01 -0.04 -0.00 10 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.01 11 1 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 -0.00 -0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 15 1 0.02 -0.01 0.02 -0.01 0.00 -0.01 0.00 -0.00 -0.00 16 1 -0.08 -0.02 0.17 0.00 0.00 -0.01 0.01 -0.00 -0.01 17 1 -0.40 0.87 0.07 0.02 -0.04 -0.00 -0.00 0.01 0.00 18 1 -0.04 0.04 0.10 0.04 -0.03 -0.09 -0.01 0.01 0.01 19 1 0.11 0.07 -0.03 -0.03 -0.02 0.01 0.18 0.11 -0.04 20 1 0.01 -0.01 -0.02 0.07 -0.05 -0.12 -0.12 0.08 0.21 21 1 -0.04 0.01 -0.05 -0.46 0.10 -0.52 0.39 -0.09 0.45 22 1 -0.00 0.00 0.00 -0.05 0.02 0.14 -0.10 0.04 0.29 23 1 -0.00 0.02 0.00 -0.13 0.65 0.04 -0.12 0.63 0.04 58 59 60 A A A Frequencies -- 3091.4719 3113.1152 3133.8637 Red. masses -- 1.1010 1.0997 1.1050 Frc consts -- 6.1998 6.2792 6.3942 IR Inten -- 32.8737 10.3165 11.6329 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 6 -0.00 0.00 0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 6 -0.07 -0.03 0.04 0.00 0.00 -0.00 -0.00 -0.00 0.00 4 6 -0.01 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 5 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 6 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 7 6 0.00 -0.00 -0.00 0.01 -0.04 -0.08 0.05 -0.07 0.04 8 1 -0.00 0.00 0.01 -0.29 0.09 0.62 0.04 -0.02 -0.07 9 1 -0.00 0.01 0.00 -0.14 0.56 0.04 -0.15 0.62 0.07 10 1 0.00 -0.00 0.00 0.29 -0.12 0.29 -0.50 0.18 -0.53 11 1 -0.00 0.00 -0.00 -0.00 -0.00 0.01 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 -0.00 -0.00 0.00 0.00 -0.00 -0.00 14 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 15 1 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.02 -0.00 0.01 16 1 0.04 0.00 -0.09 -0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.02 -0.05 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 18 1 0.15 -0.15 -0.36 -0.00 0.00 0.00 0.00 -0.00 -0.00 19 1 0.73 0.46 -0.16 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 1 0.07 -0.05 -0.12 -0.00 0.00 0.01 0.00 -0.00 -0.00 21 1 -0.05 0.01 -0.05 0.00 -0.00 0.00 0.00 0.00 0.00 22 1 0.02 -0.01 -0.06 -0.01 0.01 0.04 -0.00 0.00 0.00 23 1 0.02 -0.12 -0.01 -0.01 0.05 0.00 -0.00 0.02 0.00 61 62 63 A A A Frequencies -- 3185.4949 3790.3033 3878.5320 Red. masses -- 1.0911 1.0453 1.0820 Frc consts -- 6.5233 8.8478 9.5900 IR Inten -- 0.8420 43.8718 125.1912 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 4 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 5 6 -0.07 0.02 -0.05 0.00 -0.00 -0.00 0.00 -0.00 0.00 6 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 7 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 8 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 9 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 10 1 0.02 -0.00 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 11 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 12 8 -0.00 0.00 0.00 -0.00 -0.03 -0.04 0.00 -0.05 0.04 13 1 -0.00 0.00 0.00 -0.01 0.70 -0.05 -0.01 0.71 -0.01 14 1 -0.00 0.00 0.00 0.04 -0.21 0.68 -0.04 0.17 -0.68 15 1 0.79 -0.20 0.58 -0.00 0.00 0.00 -0.00 -0.00 -0.00 16 1 -0.01 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 17 1 0.01 -0.03 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 18 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 19 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 20 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 21 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 22 1 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 23 1 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 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 Molecular mass: 115.11229 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 872.256368 1102.572310 1575.662842 X 0.998516 0.054385 0.002975 Y -0.054381 0.998520 -0.001128 Z -0.003032 0.000964 0.999995 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09930 0.07856 0.05497 Rotational constants (GHZ): 2.06905 1.63685 1.14539 1 imaginary frequencies ignored. Zero-point vibrational energy 538808.1 (Joules/Mol) 128.77822 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 62.81 82.71 112.87 187.67 216.65 (Kelvin) 268.15 316.38 379.90 403.74 442.08 474.11 625.53 695.04 821.13 890.87 1105.82 1145.02 1236.91 1243.02 1287.06 1385.29 1401.93 1457.63 1508.49 1521.84 1578.17 1587.27 1649.39 1695.95 1718.27 1736.21 1834.34 1872.73 1937.55 1974.89 1985.83 1999.17 2002.76 2041.43 2050.76 2111.40 2119.28 2136.17 2150.50 2158.64 2230.33 2341.37 3254.01 4342.02 4350.06 4365.12 4376.68 4386.36 4418.27 4436.99 4439.94 4447.94 4479.08 4508.93 4583.22 5453.40 5580.34 Zero-point correction= 0.205221 (Hartree/Particle) Thermal correction to Energy= 0.216238 Thermal correction to Enthalpy= 0.217183 Thermal correction to Gibbs Free Energy= 0.168464 Sum of electronic and zero-point Energies= -350.702671 Sum of electronic and thermal Energies= -350.691654 Sum of electronic and thermal Enthalpies= -350.690710 Sum of electronic and thermal Free Energies= -350.739428 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 135.692 38.701 102.537 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.138 Rotational 0.889 2.981 28.807 Vibrational 133.914 32.739 33.593 Vibration 1 0.595 1.980 5.086 Vibration 2 0.596 1.975 4.542 Vibration 3 0.600 1.964 3.929 Vibration 4 0.612 1.923 2.940 Vibration 5 0.618 1.902 2.665 Vibration 6 0.632 1.859 2.264 Vibration 7 0.647 1.811 1.960 Vibration 8 0.671 1.739 1.635 Vibration 9 0.680 1.709 1.530 Vibration 10 0.697 1.660 1.377 Vibration 11 0.712 1.617 1.262 Vibration 12 0.795 1.394 0.843 Vibration 13 0.839 1.288 0.702 Vibration 14 0.927 1.095 0.503 Vibration 15 0.979 0.991 0.418 Q Log10(Q) Ln(Q) Total Bot 0.325169D-77 -77.487891 -178.422462 Total V=0 0.807621D+17 16.907208 38.930285 Vib (Bot) 0.152009D-90 -90.818130 -209.116472 Vib (Bot) 1 0.473802D+01 0.675597 1.555619 Vib (Bot) 2 0.359342D+01 0.555509 1.279106 Vib (Bot) 3 0.262584D+01 0.419269 0.965401 Vib (Bot) 4 0.156273D+01 0.193885 0.446436 Vib (Bot) 5 0.134638D+01 0.129167 0.297419 Vib (Bot) 6 0.107528D+01 0.031521 0.072579 Vib (Bot) 7 0.899571D+00 -0.045965 -0.105837 Vib (Bot) 8 0.734124D+00 -0.134231 -0.309077 Vib (Bot) 9 0.684919D+00 -0.164361 -0.378455 Vib (Bot) 10 0.616392D+00 -0.210143 -0.483873 Vib (Bot) 11 0.567181D+00 -0.246278 -0.567076 Vib (Bot) 12 0.399272D+00 -0.398731 -0.918112 Vib (Bot) 13 0.345295D+00 -0.461809 -1.063355 Vib (Bot) 14 0.269479D+00 -0.569474 -1.311263 Vib (Bot) 15 0.236386D+00 -0.626379 -1.442290 Vib (V=0) 0.377545D+04 3.576969 8.236274 Vib (V=0) 1 0.526433D+01 0.721343 1.660953 Vib (V=0) 2 0.412804D+01 0.615744 1.417804 Vib (V=0) 3 0.317302D+01 0.501473 1.154684 Vib (V=0) 4 0.214077D+01 0.330571 0.761167 Vib (V=0) 5 0.193622D+01 0.286955 0.660739 Vib (V=0) 6 0.168584D+01 0.226817 0.522265 Vib (V=0) 7 0.152919D+01 0.184461 0.424737 Vib (V=0) 8 0.138822D+01 0.142459 0.328024 Vib (V=0) 9 0.134801D+01 0.129692 0.298626 Vib (V=0) 10 0.129369D+01 0.111829 0.257496 Vib (V=0) 11 0.125610D+01 0.099026 0.228016 Vib (V=0) 12 0.113986D+01 0.056851 0.130904 Vib (V=0) 13 0.110764D+01 0.044399 0.102233 Vib (V=0) 14 0.106800D+01 0.028570 0.065784 Vib (V=0) 15 0.105306D+01 0.022454 0.051703 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.485441D+08 7.686136 17.697983 Rotational 0.440659D+06 5.644103 12.996027 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002219 0.000004475 -0.000005548 2 6 -0.000000746 0.000006917 0.000001217 3 6 -0.000005159 -0.000002362 -0.000001972 4 6 0.000007194 -0.000005599 0.000003468 5 6 0.000005148 0.000008189 0.000002675 6 6 -0.000017505 -0.000007085 0.000007438 7 6 0.000003948 0.000002704 -0.000006682 8 1 0.000003321 0.000003347 0.000001357 9 1 0.000002894 0.000003076 -0.000001676 10 1 0.000003518 0.000002229 0.000002920 11 1 0.000006883 0.000000114 -0.000004890 12 8 -0.000015258 -0.000032811 0.000003531 13 1 -0.000002046 0.000011049 -0.000009982 14 1 0.000009638 -0.000000915 0.000010700 15 1 0.000011687 -0.000000882 0.000001451 16 1 -0.000000650 -0.000004307 0.000000051 17 1 0.000000104 -0.000004175 0.000003325 18 1 -0.000001709 0.000000007 -0.000000245 19 1 -0.000005598 -0.000001474 -0.000000082 20 1 0.000001095 0.000005252 -0.000001719 21 1 -0.000004935 0.000003539 -0.000002141 22 1 -0.000001780 0.000005235 -0.000002718 23 1 -0.000002264 0.000003478 -0.000000477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032811 RMS 0.000006667 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014949 RMS 0.000003244 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00838 0.00009 0.00155 0.00193 0.00232 Eigenvalues --- 0.00253 0.00411 0.00517 0.00623 0.01009 Eigenvalues --- 0.01395 0.01856 0.02397 0.02505 0.02926 Eigenvalues --- 0.03263 0.03583 0.03766 0.03819 0.03894 Eigenvalues --- 0.04135 0.04342 0.04524 0.05321 0.05649 Eigenvalues --- 0.06846 0.06872 0.07071 0.07353 0.07738 Eigenvalues --- 0.08403 0.09527 0.10228 0.11397 0.12513 Eigenvalues --- 0.13166 0.14472 0.14971 0.16878 0.17914 Eigenvalues --- 0.19526 0.20919 0.24562 0.25122 0.25587 Eigenvalues --- 0.28280 0.29339 0.30495 0.32439 0.32584 Eigenvalues --- 0.32748 0.32928 0.33619 0.33738 0.33771 Eigenvalues --- 0.33881 0.34076 0.34112 0.34765 0.35032 Eigenvalues --- 0.42134 0.52665 0.53177 Eigenvectors required to have negative eigenvalues: A34 R15 R18 D53 D64 1 -0.34070 0.31100 0.24372 -0.23464 0.22827 D62 D18 D46 D63 D10 1 0.21438 0.20950 0.20017 0.19729 -0.18896 Angle between quadratic step and forces= 50.96 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02261676 RMS(Int)= 0.00153621 Iteration 2 RMS(Cart)= 0.00153121 RMS(Int)= 0.00020716 Iteration 3 RMS(Cart)= 0.00000575 RMS(Int)= 0.00020709 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89458 0.00000 0.00000 -0.00002 -0.00002 2.89456 R2 2.86616 -0.00001 0.00000 -0.00024 -0.00024 2.86592 R3 2.06979 -0.00000 0.00000 0.00001 0.00001 2.06981 R4 2.06236 0.00000 0.00000 0.00001 0.00001 2.06237 R5 2.89190 0.00000 0.00000 0.00002 0.00002 2.89192 R6 2.06911 0.00000 0.00000 0.00000 0.00000 2.06911 R7 2.06154 0.00000 0.00000 0.00000 0.00000 2.06154 R8 2.89443 0.00000 0.00000 0.00009 0.00009 2.89453 R9 2.06640 0.00000 0.00000 0.00002 0.00002 2.06642 R10 2.06086 0.00000 0.00000 0.00000 0.00000 2.06086 R11 2.80416 0.00000 0.00000 0.00016 0.00016 2.80432 R12 2.07383 -0.00000 0.00000 -0.00010 -0.00010 2.07373 R13 2.06619 0.00000 0.00000 0.00009 0.00009 2.06628 R14 2.64935 0.00001 0.00000 -0.00034 -0.00034 2.64902 R15 5.06590 0.00000 0.00000 -0.00210 -0.00219 5.06371 R16 2.05004 0.00000 0.00000 0.00003 0.00036 2.05039 R17 2.85320 0.00000 0.00000 -0.00042 -0.00042 2.85279 R18 2.31490 -0.00000 0.00000 0.00126 0.00126 2.31616 R19 2.06404 -0.00000 0.00000 -0.00005 -0.00005 2.06400 R20 2.05878 0.00000 0.00000 -0.00003 -0.00003 2.05875 R21 2.05839 0.00000 0.00000 -0.00002 -0.00002 2.05838 R22 1.82450 -0.00001 0.00000 0.00003 0.00003 1.82453 R23 1.82440 -0.00001 0.00000 -0.00003 -0.00003 1.82437 R24 4.98249 0.00000 0.00000 0.00501 0.00497 4.98746 A1 1.98214 -0.00000 0.00000 0.00001 0.00001 1.98214 A2 1.92873 0.00000 0.00000 0.00012 0.00013 1.92885 A3 1.94093 -0.00000 0.00000 0.00004 0.00004 1.94097 A4 1.84952 -0.00000 0.00000 -0.00012 -0.00012 1.84940 A5 1.90045 0.00000 0.00000 0.00004 0.00004 1.90049 A6 1.85569 -0.00000 0.00000 -0.00011 -0.00011 1.85558 A7 1.94272 0.00000 0.00000 0.00000 0.00000 1.94273 A8 1.91193 0.00000 0.00000 -0.00004 -0.00004 1.91188 A9 1.90417 -0.00000 0.00000 -0.00001 -0.00001 1.90416 A10 1.91691 -0.00000 0.00000 0.00004 0.00004 1.91695 A11 1.92532 -0.00000 0.00000 0.00003 0.00003 1.92535 A12 1.86094 0.00000 0.00000 -0.00003 -0.00003 1.86091 A13 1.94238 0.00000 0.00000 0.00011 0.00012 1.94250 A14 1.91123 0.00000 0.00000 -0.00008 -0.00008 1.91115 A15 1.93217 -0.00000 0.00000 -0.00008 -0.00008 1.93209 A16 1.90282 -0.00000 0.00000 0.00005 0.00005 1.90287 A17 1.90639 0.00000 0.00000 0.00006 0.00006 1.90645 A18 1.86710 0.00000 0.00000 -0.00007 -0.00007 1.86704 A19 1.98723 -0.00000 0.00000 -0.00014 -0.00014 1.98709 A20 1.95554 -0.00000 0.00000 0.00004 0.00005 1.95559 A21 1.96145 0.00000 0.00000 -0.00014 -0.00014 1.96131 A22 1.87477 0.00000 0.00000 0.00045 0.00045 1.87522 A23 1.85097 0.00000 0.00000 -0.00067 -0.00067 1.85030 A24 1.82282 -0.00000 0.00000 0.00049 0.00049 1.82331 A25 2.16564 -0.00000 0.00000 0.00030 0.00030 2.16595 A26 1.71998 -0.00000 0.00000 0.00416 0.00419 1.72417 A27 2.06447 -0.00000 0.00000 0.00003 -0.00019 2.06428 A28 1.74457 0.00000 0.00000 -0.00854 -0.00856 1.73601 A29 2.04726 0.00000 0.00000 -0.00019 0.00003 2.04729 A30 2.08278 0.00000 0.00000 0.00016 0.00016 2.08294 A31 2.05771 0.00001 0.00000 0.00018 0.00018 2.05789 A32 1.88815 0.00000 0.00000 -0.00016 -0.00016 1.88799 A33 2.10604 -0.00001 0.00000 -0.00023 -0.00023 2.10580 A34 1.18654 0.00000 0.00000 -0.00141 -0.00141 1.18514 A35 1.87312 -0.00000 0.00000 0.00099 0.00099 1.87410 A36 1.88347 -0.00000 0.00000 -0.00108 -0.00108 1.88239 A37 1.93297 0.00000 0.00000 0.00038 0.00038 1.93335 A38 1.95815 -0.00000 0.00000 -0.00001 -0.00001 1.95814 A39 1.88408 0.00000 0.00000 0.00070 0.00070 1.88478 A40 1.89306 0.00000 0.00000 -0.00024 -0.00024 1.89282 A41 1.91005 0.00000 0.00000 0.00025 0.00025 1.91030 A42 2.06244 0.00000 0.00000 -0.00514 -0.00568 2.05676 A43 2.02924 0.00001 0.00000 0.00560 0.00700 2.03625 A44 1.82765 0.00000 0.00000 0.00060 0.00015 1.82779 A45 1.97086 -0.00001 0.00000 -0.05326 -0.05299 1.91787 A46 2.37391 0.00001 0.00000 0.03679 0.03505 2.40896 D1 -0.83705 -0.00000 0.00000 0.00020 0.00020 -0.83685 D2 1.28634 0.00000 0.00000 0.00023 0.00023 1.28656 D3 -2.96576 0.00000 0.00000 0.00017 0.00016 -2.96560 D4 1.23856 -0.00000 0.00000 0.00014 0.00014 1.23870 D5 -2.92124 -0.00000 0.00000 0.00016 0.00016 -2.92107 D6 -0.89015 -0.00000 0.00000 0.00010 0.00010 -0.89005 D7 -2.98793 -0.00000 0.00000 0.00011 0.00011 -2.98782 D8 -0.86455 -0.00000 0.00000 0.00013 0.00014 -0.86441 D9 1.16654 -0.00000 0.00000 0.00007 0.00007 1.16662 D10 0.40619 0.00000 0.00000 -0.00128 -0.00128 0.40492 D11 -3.02088 -0.00000 0.00000 -0.00092 -0.00091 -3.02179 D12 -0.89326 -0.00000 0.00000 0.00040 0.00041 -0.89286 D13 -1.71427 0.00000 0.00000 -0.00136 -0.00135 -1.71562 D14 1.14185 -0.00000 0.00000 -0.00099 -0.00099 1.14086 D15 -3.01372 -0.00000 0.00000 0.00033 0.00033 -3.01339 D16 2.57908 0.00000 0.00000 -0.00119 -0.00119 2.57790 D17 -0.84799 -0.00000 0.00000 -0.00083 -0.00082 -0.84881 D18 1.27963 -0.00000 0.00000 0.00050 0.00050 1.28012 D19 1.01352 0.00000 0.00000 0.00006 0.00006 1.01358 D20 -1.09150 0.00000 0.00000 -0.00002 -0.00002 -1.09152 D21 3.13721 0.00000 0.00000 0.00016 0.00016 3.13737 D22 -1.10696 0.00000 0.00000 0.00009 0.00009 -1.10688 D23 3.07121 0.00000 0.00000 0.00000 0.00000 3.07121 D24 1.01673 0.00000 0.00000 0.00018 0.00018 1.01691 D25 3.12992 0.00000 0.00000 0.00008 0.00007 3.13000 D26 1.02491 0.00000 0.00000 -0.00001 -0.00001 1.02490 D27 -1.02957 0.00000 0.00000 0.00017 0.00017 -1.02940 D28 -0.74088 0.00000 0.00000 0.00083 0.00084 -0.74004 D29 1.39111 -0.00000 0.00000 0.00137 0.00137 1.39248 D30 -2.84586 -0.00000 0.00000 0.00192 0.00193 -2.84393 D31 1.36908 0.00000 0.00000 0.00084 0.00084 1.36992 D32 -2.78212 0.00000 0.00000 0.00138 0.00138 -2.78074 D33 -0.73591 0.00000 0.00000 0.00193 0.00194 -0.73397 D34 -2.87949 0.00000 0.00000 0.00082 0.00082 -2.87867 D35 -0.74750 0.00000 0.00000 0.00136 0.00136 -0.74615 D36 1.29871 0.00000 0.00000 0.00191 0.00192 1.30062 D37 0.32064 -0.00000 0.00000 -0.00203 -0.00203 0.31861 D38 -1.56829 -0.00000 0.00000 0.00549 0.00550 -1.56279 D39 -2.93996 0.00000 0.00000 -0.00056 -0.00055 -2.94051 D40 -1.85528 0.00000 0.00000 -0.00233 -0.00234 -1.85762 D41 2.53897 0.00000 0.00000 0.00519 0.00520 2.54417 D42 1.16730 0.00000 0.00000 -0.00087 -0.00086 1.16645 D43 2.48647 0.00000 0.00000 -0.00278 -0.00279 2.48369 D44 0.59754 -0.00000 0.00000 0.00474 0.00475 0.60229 D45 -0.77413 0.00000 0.00000 -0.00131 -0.00130 -0.77543 D46 -0.14967 -0.00000 0.00000 0.00227 0.00226 -0.14740 D47 -2.99771 -0.00000 0.00000 0.00183 0.00182 -2.99589 D48 1.58068 0.00000 0.00000 0.00132 0.00131 1.58199 D49 1.72684 -0.00000 0.00000 0.00115 0.00117 1.72801 D50 -1.12120 -0.00000 0.00000 0.00071 0.00072 -1.12048 D51 -2.82599 -0.00000 0.00000 0.00021 0.00022 -2.82578 D52 3.10986 -0.00000 0.00000 0.00080 0.00081 3.11067 D53 0.26181 -0.00000 0.00000 0.00036 0.00036 0.26218 D54 -1.44298 -0.00000 0.00000 -0.00014 -0.00014 -1.44312 D55 -0.59742 -0.00001 0.00000 -0.12762 -0.12782 -0.72524 D56 1.59903 -0.00001 0.00000 -0.12613 -0.12615 1.47287 D57 -2.81388 -0.00001 0.00000 -0.12659 -0.12678 -2.94066 D58 -0.61743 -0.00001 0.00000 -0.12510 -0.12512 -0.74255 D59 -1.13999 -0.00000 0.00000 -0.00406 -0.00406 -1.14406 D60 0.91878 0.00000 0.00000 -0.00365 -0.00365 0.91513 D61 3.05873 -0.00000 0.00000 -0.00305 -0.00305 3.05567 D62 1.71215 -0.00000 0.00000 -0.00363 -0.00363 1.70853 D63 -2.51226 0.00000 0.00000 -0.00321 -0.00321 -2.51547 D64 -0.37231 -0.00000 0.00000 -0.00262 -0.00262 -0.37493 D65 3.00791 -0.00000 0.00000 -0.00479 -0.00479 3.00312 D66 -1.21650 -0.00000 0.00000 -0.00438 -0.00438 -1.22088 D67 0.92344 -0.00000 0.00000 -0.00378 -0.00378 0.91966 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.157352 0.001800 NO RMS Displacement 0.022611 0.001200 NO Predicted change in Energy=-3.129777D-06 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5317 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5166 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0953 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0914 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5303 -DE/DX = 0.0 ! ! R6 R(2,20) 1.0949 -DE/DX = 0.0 ! ! R7 R(2,21) 1.0909 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5317 -DE/DX = 0.0 ! ! R9 R(3,18) 1.0935 -DE/DX = 0.0 ! ! R10 R(3,19) 1.0906 -DE/DX = 0.0 ! ! R11 R(4,5) 1.484 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0974 -DE/DX = 0.0 ! ! R13 R(4,17) 1.0934 -DE/DX = 0.0 ! ! R14 R(5,6) 1.4018 -DE/DX = 0.0 ! ! R15 R(5,12) 2.6796 -DE/DX = 0.0 ! ! R16 R(5,15) 1.085 -DE/DX = 0.0 ! ! R17 R(6,7) 1.5096 -DE/DX = 0.0 ! ! R18 R(6,11) 1.2257 -DE/DX = 0.0 ! ! R19 R(7,8) 1.0922 -DE/DX = 0.0 ! ! R20 R(7,9) 1.0894 -DE/DX = 0.0 ! ! R21 R(7,10) 1.0892 -DE/DX = 0.0 ! ! R22 R(12,13) 0.9655 -DE/DX = 0.0 ! ! R23 R(12,14) 0.9654 -DE/DX = 0.0 ! ! R24 R(12,15) 2.6392 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.5685 -DE/DX = 0.0 ! ! A2 A(2,1,22) 110.5151 -DE/DX = 0.0 ! ! A3 A(2,1,23) 111.2094 -DE/DX = 0.0 ! ! A4 A(6,1,22) 105.9628 -DE/DX = 0.0 ! ! A5 A(6,1,23) 108.8903 -DE/DX = 0.0 ! ! A6 A(22,1,23) 106.3169 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.3102 -DE/DX = 0.0 ! ! A8 A(1,2,20) 109.5429 -DE/DX = 0.0 ! ! A9 A(1,2,21) 109.1002 -DE/DX = 0.0 ! ! A10 A(3,2,20) 109.8333 -DE/DX = 0.0 ! ! A11 A(3,2,21) 110.3147 -DE/DX = 0.0 ! ! A12 A(20,2,21) 106.6225 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.2969 -DE/DX = 0.0 ! ! A14 A(2,3,18) 109.5007 -DE/DX = 0.0 ! ! A15 A(2,3,19) 110.7007 -DE/DX = 0.0 ! ! A16 A(4,3,18) 109.0266 -DE/DX = 0.0 ! ! A17 A(4,3,19) 109.2315 -DE/DX = 0.0 ! ! A18 A(18,3,19) 106.9733 -DE/DX = 0.0 ! ! A19 A(3,4,5) 113.8521 -DE/DX = 0.0 ! ! A20 A(3,4,16) 112.0472 -DE/DX = 0.0 ! ! A21 A(3,4,17) 112.3745 -DE/DX = 0.0 ! ! A22 A(5,4,16) 107.4421 -DE/DX = 0.0 ! ! A23 A(5,4,17) 106.0142 -DE/DX = 0.0 ! ! A24 A(16,4,17) 104.4679 -DE/DX = 0.0 ! ! A25 A(4,5,6) 124.0996 -DE/DX = 0.0 ! ! A26 A(4,5,12) 98.7878 -DE/DX = 0.0 ! ! A27 A(4,5,15) 118.2744 -DE/DX = 0.0 ! ! A28 A(6,5,12) 99.4659 -DE/DX = 0.0 ! ! A29 A(6,5,15) 117.3011 -DE/DX = 0.0 ! ! A30 A(1,6,5) 119.3438 -DE/DX = 0.0 ! ! A31 A(1,6,7) 117.9083 -DE/DX = 0.0 ! ! A32 A(1,6,11) 108.174 -DE/DX = 0.0 ! ! A33 A(5,6,7) 120.6536 -DE/DX = 0.0 ! ! A34 A(5,6,11) 67.9033 -DE/DX = 0.0 ! ! A35 A(7,6,11) 107.3781 -DE/DX = 0.0 ! ! A36 A(6,7,8) 107.8529 -DE/DX = 0.0 ! ! A37 A(6,7,9) 110.7729 -DE/DX = 0.0 ! ! A38 A(6,7,10) 112.1929 -DE/DX = 0.0 ! ! A39 A(8,7,9) 107.9899 -DE/DX = 0.0 ! ! A40 A(8,7,10) 108.4507 -DE/DX = 0.0 ! ! A41 A(9,7,10) 109.4523 -DE/DX = 0.0 ! ! A42 A(5,12,13) 117.8434 -DE/DX = 0.0 ! ! A43 A(5,12,14) 116.6682 -DE/DX = 0.0 ! ! A44 A(13,12,14) 104.7249 -DE/DX = 0.0 ! ! A45 A(13,12,15) 109.8861 -DE/DX = 0.0 ! ! A46 A(14,12,15) 138.0233 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -47.9479 -DE/DX = 0.0 ! ! D2 D(6,1,2,20) 73.7146 -DE/DX = 0.0 ! ! D3 D(6,1,2,21) -169.9161 -DE/DX = 0.0 ! ! D4 D(22,1,2,3) 70.9723 -DE/DX = 0.0 ! ! D5 D(22,1,2,20) -167.3652 -DE/DX = 0.0 ! ! D6 D(22,1,2,21) -50.996 -DE/DX = 0.0 ! ! D7 D(23,1,2,3) -171.1895 -DE/DX = 0.0 ! ! D8 D(23,1,2,20) -49.5271 -DE/DX = 0.0 ! ! D9 D(23,1,2,21) 66.8422 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 23.1999 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) -173.1358 -DE/DX = 0.0 ! ! D12 D(2,1,6,11) -51.1569 -DE/DX = 0.0 ! ! D13 D(22,1,6,5) -98.2978 -DE/DX = 0.0 ! ! D14 D(22,1,6,7) 65.3665 -DE/DX = 0.0 ! ! D15 D(22,1,6,11) -172.6546 -DE/DX = 0.0 ! ! D16 D(23,1,6,5) 147.7026 -DE/DX = 0.0 ! ! D17 D(23,1,6,7) -48.6332 -DE/DX = 0.0 ! ! D18 D(23,1,6,11) 73.3458 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 58.0741 -DE/DX = 0.0 ! ! D20 D(1,2,3,18) -62.5393 -DE/DX = 0.0 ! ! D21 D(1,2,3,19) 179.758 -DE/DX = 0.0 ! ! D22 D(20,2,3,4) -63.4193 -DE/DX = 0.0 ! ! D23 D(20,2,3,18) 175.9673 -DE/DX = 0.0 ! ! D24 D(20,2,3,19) 58.2646 -DE/DX = 0.0 ! ! D25 D(21,2,3,4) 179.3356 -DE/DX = 0.0 ! ! D26 D(21,2,3,18) 58.7223 -DE/DX = 0.0 ! ! D27 D(21,2,3,19) -58.9805 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -42.4011 -DE/DX = 0.0 ! ! D29 D(2,3,4,16) 79.7834 -DE/DX = 0.0 ! ! D30 D(2,3,4,17) -162.9452 -DE/DX = 0.0 ! ! D31 D(18,3,4,5) 78.4907 -DE/DX = 0.0 ! ! D32 D(18,3,4,16) -159.3247 -DE/DX = 0.0 ! ! D33 D(18,3,4,17) -42.0534 -DE/DX = 0.0 ! ! D34 D(19,3,4,5) -164.9357 -DE/DX = 0.0 ! ! D35 D(19,3,4,16) -42.7511 -DE/DX = 0.0 ! ! D36 D(19,3,4,17) 74.5202 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 18.2552 -DE/DX = 0.0 ! ! D38 D(3,4,5,12) -89.541 -DE/DX = 0.0 ! ! D39 D(3,4,5,15) -168.4787 -DE/DX = 0.0 ! ! D40 D(16,4,5,6) -106.4336 -DE/DX = 0.0 ! ! D41 D(16,4,5,12) 145.7702 -DE/DX = 0.0 ! ! D42 D(16,4,5,15) 66.8325 -DE/DX = 0.0 ! ! D43 D(17,4,5,6) 142.3047 -DE/DX = 0.0 ! ! D44 D(17,4,5,12) 34.5085 -DE/DX = 0.0 ! ! D45 D(17,4,5,15) -44.4292 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -8.4456 -DE/DX = 0.0 ! ! D47 D(4,5,6,7) -171.6519 -DE/DX = 0.0 ! ! D48 D(4,5,6,11) 90.6416 -DE/DX = 0.0 ! ! D49 D(12,5,6,1) 99.0077 -DE/DX = 0.0 ! ! D50 D(12,5,6,7) -64.1986 -DE/DX = 0.0 ! ! D51 D(12,5,6,11) -161.9051 -DE/DX = 0.0 ! ! D52 D(15,5,6,1) 178.228 -DE/DX = 0.0 ! ! D53 D(15,5,6,7) 15.0217 -DE/DX = 0.0 ! ! D54 D(15,5,6,11) -82.6848 -DE/DX = 0.0 ! ! D55 D(4,5,12,13) -41.5532 -DE/DX = 0.0 ! ! D56 D(4,5,12,14) 84.3894 -DE/DX = 0.0 ! ! D57 D(6,5,12,13) -168.4875 -DE/DX = 0.0 ! ! D58 D(6,5,12,14) -42.5449 -DE/DX = 0.0 ! ! D59 D(1,6,7,8) -65.5496 -DE/DX = 0.0 ! ! D60 D(1,6,7,9) 52.4332 -DE/DX = 0.0 ! ! D61 D(1,6,7,10) 175.0772 -DE/DX = 0.0 ! ! D62 D(5,6,7,8) 97.8915 -DE/DX = 0.0 ! ! D63 D(5,6,7,9) -144.1257 -DE/DX = 0.0 ! ! D64 D(5,6,7,10) -21.4818 -DE/DX = 0.0 ! ! D65 D(11,6,7,8) 172.066 -DE/DX = 0.0 ! ! D66 D(11,6,7,9) -69.9512 -DE/DX = 0.0 ! ! D67 D(11,6,7,10) 52.6928 -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 0.569588D+00 0.144775D+01 0.482916D+01 x 0.379501D+00 0.964596D+00 0.321754D+01 y 0.421805D+00 0.107212D+01 0.357622D+01 z -0.498901D-01 -0.126808D+00 -0.422986D+00 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 0.109637D+03 0.162466D+02 0.180767D+02 aniso 0.221500D+02 0.328229D+01 0.365204D+01 xx 0.111081D+03 0.164605D+02 0.183148D+02 yx 0.544161D+01 0.806364D+00 0.897201D+00 yy 0.997306D+02 0.147785D+02 0.164434D+02 zx 0.690883D+01 0.102378D+01 0.113911D+01 zy -0.523856D+00 -0.776275D-01 -0.863722D-01 zz 0.118100D+03 0.175006D+02 0.194721D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00022541 0.00017121 -0.00017004 6 -1.92846201 -2.14371140 -0.25364372 6 -1.24509879 -4.37866771 1.44961422 6 -1.08340374 -3.57382621 4.22518984 6 0.22218842 -1.12401510 4.62161768 6 0.61126342 0.67619791 2.71717190 6 2.25663619 2.95934558 3.18702053 1 4.12862413 2.56296544 2.41318571 1 1.50557264 4.61203455 2.21589203 1 2.45515537 3.37509071 5.19319212 1 -1.38242267 1.02013936 3.84218758 8 4.94829813 -2.86758630 5.15751699 1 5.18311312 -4.48324390 5.97196145 1 5.95011083 -2.96563402 3.63593873 1 0.73393820 -0.59438353 6.53479673 1 -2.95626842 -3.42838735 5.10381457 1 -0.07500260 -4.95320430 5.38689873 1 0.57784648 -5.15804843 0.86700805 1 -2.63359352 -5.88982828 1.26092862 1 -3.81284290 -1.44098404 0.23267700 1 -2.01355077 -2.74508261 -2.22368044 1 1.79873093 -0.53568684 -0.87232863 1 -0.63809327 1.69734596 -0.98304293 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.569588D+00 0.144775D+01 0.482916D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.569588D+00 0.144775D+01 0.482916D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.109637D+03 0.162466D+02 0.180767D+02 aniso 0.221500D+02 0.328229D+01 0.365204D+01 xx 0.102751D+03 0.152262D+02 0.169414D+02 yx 0.840964D+01 0.124618D+01 0.138656D+01 yy 0.116619D+03 0.172811D+02 0.192279D+02 zx 0.191962D+01 0.284459D+00 0.316503D+00 zy -0.640689D+01 -0.949403D+00 -0.105635D+01 zz 0.109542D+03 0.162324D+02 0.180610D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\Freq\RB3LYP\6-311+G(2d,p)\C7H15O1(1+)\BESSELMAN\2 9-Jan-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6 -311+G(2d,p) Freq\\C7H15O(+1) cis (1R,2S) protonated 2-methylcyclohexa nol loss H2O Hshift\\1,1\C,-0.000170193,0.0000340121,0.00002026\C,0.00 00355602,-0.0001069257,1.5317646016\C,1.4258082067,-0.0000175447,2.087 713883\C,2.2180295962,1.2113157981,1.5866534263\C,2.0114995202,1.51024 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We find comfort among those who agree with us -- growth among those who don't. -- Frank A. Clark Job cpu time: 0 days 2 hours 23 minutes 56.6 seconds. Elapsed time: 0 days 0 hours 12 minutes 1.1 seconds. File lengths (MBytes): RWF= 224 Int= 0 D2E= 0 Chk= 16 Scr= 1 Normal termination of Gaussian 16 at Fri Jan 29 19:51:55 2021.