Entering Gaussian System, Link 0=/kemi/kmacke/programs/G09D/g09/g09 Initial command: /kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/1996560/Gau-32029.inp" -scrdir="/scratch/1996560/" Entering Link 1 = /kemi/kmacke/programs/G09D/g09/l1.exe PID= 32034. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 5-Nov-2015 ****************************************** %mem=8gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=dma-dme-conf1-default-avtz.chk -------------------------------------------------------------- # opt=(calcall,verytight) int=ultrafine freq m062x/aug-cc-pvtz -------------------------------------------------------------- 1/7=1,10=4,14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=2,74=-55,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 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=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/7=1,10=4,14=-1,18=20,19=15,26=4/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=2,74=-55,75=-5,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 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; 7/10=1,25=1/1,2,3,16; 1/7=1,10=4,14=-1,18=20,19=15,26=4/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 6 -2.2969 1.31476 -0.24642 1 -2.01157 1.7549 -1.19904 1 -3.22308 1.78022 0.10393 1 -1.50435 1.4876 0.4881 8 -2.48567 -0.06751 -0.45386 6 -2.83274 -0.73453 0.74438 1 -2.9673 -1.78622 0.50525 1 -2.03373 -0.63148 1.48359 1 -3.76453 -0.32999 1.14967 1 -0.90868 -0.93384 -0.83442 8 -0.05007 -1.35095 -0.63523 8 0.37714 -0.52692 0.44626 6 1.60302 0.12546 0.08247 6 1.93549 0.9256 1.33237 1 2.86754 1.46993 1.18436 1 1.14373 1.64325 1.54832 1 2.04938 0.26154 2.18827 6 1.38309 1.0421 -1.11239 1 1.08402 0.46587 -1.98595 1 0.6091 1.77692 -0.88881 1 2.30484 1.57379 -1.34894 6 2.675 -0.91566 -0.20513 1 2.79151 -1.57778 0.65241 1 2.40163 -1.51251 -1.0727 1 3.62856 -0.42554 -0.40302 Add virtual bond connecting atoms H10 and O5 Dist= 3.48D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0875 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0942 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0943 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.4104 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.4146 calculate D2E/DX2 analytically ! ! R6 R(5,10) 1.8391 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0869 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0934 calculate D2E/DX2 analytically ! ! R9 R(6,9) 1.0937 calculate D2E/DX2 analytically ! ! R10 R(10,11) 0.9751 calculate D2E/DX2 analytically ! ! R11 R(11,12) 1.4252 calculate D2E/DX2 analytically ! ! R12 R(12,13) 1.4355 calculate D2E/DX2 analytically ! ! R13 R(13,14) 1.5209 calculate D2E/DX2 analytically ! ! R14 R(13,18) 1.5219 calculate D2E/DX2 analytically ! ! R15 R(13,22) 1.5218 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0895 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0902 calculate D2E/DX2 analytically ! ! R18 R(14,17) 1.0893 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.0884 calculate D2E/DX2 analytically ! ! R20 R(18,20) 1.0904 calculate D2E/DX2 analytically ! ! R21 R(18,21) 1.0901 calculate D2E/DX2 analytically ! ! R22 R(22,23) 1.0897 calculate D2E/DX2 analytically ! ! R23 R(22,24) 1.088 calculate D2E/DX2 analytically ! ! R24 R(22,25) 1.0903 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.2936 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.5134 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 107.6336 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.3255 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.5306 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.5142 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 111.7378 calculate D2E/DX2 analytically ! ! A8 A(1,5,10) 112.1679 calculate D2E/DX2 analytically ! ! A9 A(6,5,10) 99.4125 calculate D2E/DX2 analytically ! ! A10 A(5,6,7) 107.4734 calculate D2E/DX2 analytically ! ! A11 A(5,6,8) 110.4226 calculate D2E/DX2 analytically ! ! A12 A(5,6,9) 110.3959 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 109.2937 calculate D2E/DX2 analytically ! ! A14 A(7,6,9) 109.5094 calculate D2E/DX2 analytically ! ! A15 A(8,6,9) 109.7063 calculate D2E/DX2 analytically ! ! A16 A(5,10,11) 156.1002 calculate D2E/DX2 analytically ! ! A17 A(10,11,12) 99.8822 calculate D2E/DX2 analytically ! ! A18 A(11,12,13) 109.0528 calculate D2E/DX2 analytically ! ! A19 A(12,13,14) 102.5626 calculate D2E/DX2 analytically ! ! A20 A(12,13,18) 110.4426 calculate D2E/DX2 analytically ! ! A21 A(12,13,22) 109.7872 calculate D2E/DX2 analytically ! ! A22 A(14,13,18) 111.0966 calculate D2E/DX2 analytically ! ! A23 A(14,13,22) 111.1779 calculate D2E/DX2 analytically ! ! A24 A(18,13,22) 111.4369 calculate D2E/DX2 analytically ! ! A25 A(13,14,15) 109.7693 calculate D2E/DX2 analytically ! ! A26 A(13,14,16) 110.5092 calculate D2E/DX2 analytically ! ! A27 A(13,14,17) 110.358 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 108.6227 calculate D2E/DX2 analytically ! ! A29 A(15,14,17) 108.7775 calculate D2E/DX2 analytically ! ! A30 A(16,14,17) 108.7592 calculate D2E/DX2 analytically ! ! A31 A(13,18,19) 110.5466 calculate D2E/DX2 analytically ! ! A32 A(13,18,20) 110.3322 calculate D2E/DX2 analytically ! ! A33 A(13,18,21) 109.995 calculate D2E/DX2 analytically ! ! A34 A(19,18,20) 109.0452 calculate D2E/DX2 analytically ! ! A35 A(19,18,21) 108.4463 calculate D2E/DX2 analytically ! ! A36 A(20,18,21) 108.4215 calculate D2E/DX2 analytically ! ! A37 A(13,22,23) 110.0178 calculate D2E/DX2 analytically ! ! A38 A(13,22,24) 110.4283 calculate D2E/DX2 analytically ! ! A39 A(13,22,25) 110.0509 calculate D2E/DX2 analytically ! ! A40 A(23,22,24) 108.7284 calculate D2E/DX2 analytically ! ! A41 A(23,22,25) 108.8132 calculate D2E/DX2 analytically ! ! A42 A(24,22,25) 108.7621 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 178.6944 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,10) 68.0501 calculate D2E/DX2 analytically ! ! D3 D(3,1,5,6) -62.0142 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,10) -172.6585 calculate D2E/DX2 analytically ! ! D5 D(4,1,5,6) 59.1457 calculate D2E/DX2 analytically ! ! D6 D(4,1,5,10) -51.4985 calculate D2E/DX2 analytically ! ! D7 D(1,5,6,7) 179.6273 calculate D2E/DX2 analytically ! ! D8 D(1,5,6,8) -61.2398 calculate D2E/DX2 analytically ! ! D9 D(1,5,6,9) 60.2487 calculate D2E/DX2 analytically ! ! D10 D(10,5,6,7) -61.8278 calculate D2E/DX2 analytically ! ! D11 D(10,5,6,8) 57.3051 calculate D2E/DX2 analytically ! ! D12 D(10,5,6,9) 178.7936 calculate D2E/DX2 analytically ! ! D13 D(1,5,10,11) 78.68 calculate D2E/DX2 analytically ! ! D14 D(6,5,10,11) -39.5441 calculate D2E/DX2 analytically ! ! D15 D(5,10,11,12) -34.4168 calculate D2E/DX2 analytically ! ! D16 D(10,11,12,13) -118.8791 calculate D2E/DX2 analytically ! ! D17 D(11,12,13,14) -178.736 calculate D2E/DX2 analytically ! ! D18 D(11,12,13,18) 62.7992 calculate D2E/DX2 analytically ! ! D19 D(11,12,13,22) -60.4728 calculate D2E/DX2 analytically ! ! D20 D(12,13,14,15) 179.5182 calculate D2E/DX2 analytically ! ! D21 D(12,13,14,16) -60.6968 calculate D2E/DX2 analytically ! ! D22 D(12,13,14,17) 59.6367 calculate D2E/DX2 analytically ! ! D23 D(18,13,14,15) -62.479 calculate D2E/DX2 analytically ! ! D24 D(18,13,14,16) 57.306 calculate D2E/DX2 analytically ! ! D25 D(18,13,14,17) 177.6395 calculate D2E/DX2 analytically ! ! D26 D(22,13,14,15) 62.2416 calculate D2E/DX2 analytically ! ! D27 D(22,13,14,16) -177.9734 calculate D2E/DX2 analytically ! ! D28 D(22,13,14,17) -57.64 calculate D2E/DX2 analytically ! ! D29 D(12,13,18,19) -63.2855 calculate D2E/DX2 analytically ! ! D30 D(12,13,18,20) 57.4132 calculate D2E/DX2 analytically ! ! D31 D(12,13,18,21) 176.9809 calculate D2E/DX2 analytically ! ! D32 D(14,13,18,19) -176.4022 calculate D2E/DX2 analytically ! ! D33 D(14,13,18,20) -55.7035 calculate D2E/DX2 analytically ! ! D34 D(14,13,18,21) 63.8642 calculate D2E/DX2 analytically ! ! D35 D(22,13,18,19) 59.0234 calculate D2E/DX2 analytically ! ! D36 D(22,13,18,20) 179.7221 calculate D2E/DX2 analytically ! ! D37 D(22,13,18,21) -60.7103 calculate D2E/DX2 analytically ! ! D38 D(12,13,22,23) -55.5479 calculate D2E/DX2 analytically ! ! D39 D(12,13,22,24) 64.4756 calculate D2E/DX2 analytically ! ! D40 D(12,13,22,25) -175.4377 calculate D2E/DX2 analytically ! ! D41 D(14,13,22,23) 57.2376 calculate D2E/DX2 analytically ! ! D42 D(14,13,22,24) 177.2612 calculate D2E/DX2 analytically ! ! D43 D(14,13,22,25) -62.6521 calculate D2E/DX2 analytically ! ! D44 D(18,13,22,23) -178.2336 calculate D2E/DX2 analytically ! ! D45 D(18,13,22,24) -58.2101 calculate D2E/DX2 analytically ! ! D46 D(18,13,22,25) 61.8766 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 122 maximum allowed number of steps= 150. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.296900 1.314763 -0.246420 2 1 0 -2.011572 1.754898 -1.199036 3 1 0 -3.223080 1.780224 0.103930 4 1 0 -1.504353 1.487604 0.488102 5 8 0 -2.485673 -0.067513 -0.453859 6 6 0 -2.832738 -0.734530 0.744380 7 1 0 -2.967301 -1.786223 0.505252 8 1 0 -2.033733 -0.631484 1.483588 9 1 0 -3.764528 -0.329986 1.149671 10 1 0 -0.908683 -0.933835 -0.834419 11 8 0 -0.050068 -1.350953 -0.635230 12 8 0 0.377143 -0.526924 0.446258 13 6 0 1.603019 0.125462 0.082467 14 6 0 1.935490 0.925602 1.332366 15 1 0 2.867540 1.469931 1.184358 16 1 0 1.143732 1.643252 1.548323 17 1 0 2.049380 0.261541 2.188269 18 6 0 1.383087 1.042100 -1.112394 19 1 0 1.084022 0.465874 -1.985950 20 1 0 0.609100 1.776917 -0.888805 21 1 0 2.304840 1.573793 -1.348940 22 6 0 2.674995 -0.915658 -0.205130 23 1 0 2.791508 -1.577777 0.652405 24 1 0 2.401634 -1.512507 -1.072703 25 1 0 3.628556 -0.425540 -0.403018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087478 0.000000 3 H 1.094170 1.779358 0.000000 4 H 1.094316 1.781896 1.785283 0.000000 5 O 1.410444 2.025152 2.066163 2.066076 0.000000 6 C 2.338463 3.263193 2.624220 2.601570 1.414617 7 H 3.260454 4.044447 3.598059 3.585869 2.026283 8 H 2.617262 3.590513 3.022307 2.400369 2.067852 9 H 2.609253 3.596668 2.416553 2.974844 2.067769 10 H 2.707228 2.928924 3.688231 2.822632 1.839086 11 O 3.507915 3.716408 4.518698 3.381453 2.759037 12 O 3.319958 3.690483 4.289723 2.756828 3.035949 13 C 4.090473 4.166843 5.101953 3.416977 4.128231 14 C 4.533998 4.761830 5.371245 3.586244 4.870684 15 H 5.361217 5.437601 6.193485 4.427023 5.805547 16 H 3.894478 4.185259 4.601530 2.856685 4.484198 17 H 5.091870 5.495023 5.869387 4.125872 5.258880 18 C 3.790325 3.469769 4.820897 3.331272 4.078261 19 H 3.895794 3.444346 4.964498 3.723513 3.921036 20 H 3.011824 2.639062 3.958679 2.538948 3.628873 21 H 4.739057 4.322810 5.719383 4.229906 5.142380 22 C 5.449424 5.484854 6.492348 4.870646 5.235810 23 H 5.921703 6.132221 6.910301 5.279960 5.599407 24 H 5.545487 5.492566 6.622987 5.166576 5.133882 25 H 6.177719 6.099098 7.215768 5.549862 6.124913 6 7 8 9 10 6 C 0.000000 7 H 1.086898 0.000000 8 H 1.093369 1.778233 0.000000 9 H 1.093686 1.780863 1.788310 0.000000 10 H 2.496861 2.599845 2.594284 3.529461 0.000000 11 O 3.166473 3.162342 2.990310 4.245640 0.975133 12 O 3.230374 3.574160 2.626654 4.205593 1.859854 13 C 4.566580 4.972033 3.970148 5.491531 2.876011 14 C 5.083086 5.663521 4.266394 5.839528 4.030110 15 H 6.127512 6.716330 5.341157 6.872062 4.910541 16 H 4.702391 5.454346 3.908311 5.305055 4.065863 17 H 5.187682 5.673885 4.238618 5.935496 4.394963 18 C 4.937328 5.435261 4.605938 5.787702 3.038717 19 H 4.923076 5.262247 4.791898 5.828718 2.693712 20 H 4.562993 5.237366 4.291062 5.265268 3.107217 21 H 6.008748 6.520982 5.631135 6.834081 4.108486 22 C 5.591914 5.753089 5.010453 6.606508 3.638555 23 H 5.687853 5.764459 4.986912 6.692224 4.039396 24 H 5.595149 5.602707 5.194546 6.660244 3.368952 25 H 6.569651 6.795715 5.971868 7.554976 4.585958 11 12 13 14 15 11 O 0.000000 12 O 1.425184 0.000000 13 C 2.329718 1.435522 0.000000 14 C 3.605077 2.307263 1.520858 0.000000 15 H 4.447553 3.276324 2.149599 1.089457 0.000000 16 H 3.893369 2.551837 2.159483 1.090202 1.770318 17 H 3.870396 2.540208 2.156886 1.089274 1.771279 18 C 2.829898 2.429641 1.521936 2.509098 2.767979 19 H 2.532087 2.720471 2.159534 3.456526 3.773582 20 H 3.206614 2.672804 2.158367 2.723536 3.081038 21 H 3.822187 3.369238 2.153867 2.783159 2.597117 22 C 2.792926 2.419823 1.521767 2.510179 2.767451 23 H 3.127940 2.641202 2.153685 2.731670 3.094718 24 H 2.495661 2.716096 2.157579 3.456302 3.769128 25 H 3.800340 3.362028 2.154553 2.775539 2.586836 16 17 18 19 20 16 H 0.000000 17 H 1.771681 0.000000 18 C 2.738264 3.456529 0.000000 19 H 3.725704 4.289262 1.088382 0.000000 20 H 2.498658 3.720102 1.090415 1.774292 0.000000 21 H 3.122039 3.781417 1.090083 1.767389 1.768762 22 C 3.459391 2.739626 2.514949 2.758830 3.461978 23 H 3.727313 2.508530 3.458601 3.748724 4.288613 24 H 4.290794 3.728977 2.750460 2.546392 3.750641 25 H 3.776504 3.111374 2.774764 3.126491 3.768809 21 22 23 24 25 21 H 0.000000 22 C 2.764540 0.000000 23 H 3.764920 1.089653 0.000000 24 H 3.100149 1.087951 1.769819 0.000000 25 H 2.577659 1.090254 1.772630 1.770681 0.000000 Stoichiometry C6H16O3 Framework group C1[X(C6H16O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.296900 1.314763 -0.246420 2 1 0 -2.011572 1.754898 -1.199036 3 1 0 -3.223080 1.780224 0.103930 4 1 0 -1.504353 1.487604 0.488102 5 8 0 -2.485673 -0.067513 -0.453859 6 6 0 -2.832738 -0.734530 0.744380 7 1 0 -2.967301 -1.786223 0.505252 8 1 0 -2.033733 -0.631484 1.483588 9 1 0 -3.764528 -0.329986 1.149671 10 1 0 -0.908683 -0.933835 -0.834419 11 8 0 -0.050068 -1.350953 -0.635230 12 8 0 0.377143 -0.526924 0.446258 13 6 0 1.603019 0.125462 0.082467 14 6 0 1.935490 0.925602 1.332366 15 1 0 2.867540 1.469931 1.184358 16 1 0 1.143732 1.643252 1.548323 17 1 0 2.049380 0.261541 2.188269 18 6 0 1.383087 1.042100 -1.112394 19 1 0 1.084022 0.465874 -1.985950 20 1 0 0.609100 1.776917 -0.888805 21 1 0 2.304840 1.573793 -1.348940 22 6 0 2.674995 -0.915658 -0.205130 23 1 0 2.791508 -1.577777 0.652405 24 1 0 2.401634 -1.512507 -1.072703 25 1 0 3.628556 -0.425540 -0.403018 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4834422 0.8175254 0.7641105 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 895 symmetry adapted cartesian basis functions of A symmetry. There are 782 symmetry adapted basis functions of A symmetry. 782 basis functions, 1080 primitive gaussians, 895 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 526.7674927731 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 782 RedAO= T EigKep= 1.89D-06 NBF= 782 NBsUse= 782 1.00D-06 EigRej= -1.00D+00 NBFU= 782 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -463.816103496 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -V/T= 2.0054 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 782 NBasis= 782 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 782 NOA= 38 NOB= 38 NVA= 744 NVB= 744 **** Warning!!: The largest alpha MO coefficient is 0.13145277D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 26 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 3.62D-14 1.28D-09 XBig12= 3.97D+01 7.30D-01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 3.62D-14 1.28D-09 XBig12= 3.58D+00 1.79D-01. 75 vectors produced by pass 2 Test12= 3.62D-14 1.28D-09 XBig12= 7.95D-02 2.15D-02. 75 vectors produced by pass 3 Test12= 3.62D-14 1.28D-09 XBig12= 7.54D-04 2.84D-03. 75 vectors produced by pass 4 Test12= 3.62D-14 1.28D-09 XBig12= 4.95D-06 2.06D-04. 75 vectors produced by pass 5 Test12= 3.62D-14 1.28D-09 XBig12= 2.33D-08 1.14D-05. 57 vectors produced by pass 6 Test12= 3.62D-14 1.28D-09 XBig12= 1.05D-10 7.81D-07. 3 vectors produced by pass 7 Test12= 3.62D-14 1.28D-09 XBig12= 4.24D-13 4.41D-08. 3 vectors produced by pass 8 Test12= 3.62D-14 1.28D-09 XBig12= 7.88D-15 7.12D-09. 3 vectors produced by pass 9 Test12= 3.62D-14 1.28D-09 XBig12= 3.12D-15 3.79D-09. 3 vectors produced by pass 10 Test12= 3.62D-14 1.28D-09 XBig12= 1.97D-14 9.43D-09. 3 vectors produced by pass 11 Test12= 3.62D-14 1.28D-09 XBig12= 3.40D-15 4.51D-09. 3 vectors produced by pass 12 Test12= 3.62D-14 1.28D-09 XBig12= 1.06D-14 7.46D-09. 2 vectors produced by pass 13 Test12= 3.62D-14 1.28D-09 XBig12= 5.69D-16 1.63D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 527 with 78 vectors. Isotropic polarizability for W= 0.000000 93.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.66901 -19.65474 -19.64600 -10.59306 -10.58578 Alpha occ. eigenvalues -- -10.58159 -10.52690 -10.52183 -10.51635 -1.24239 Alpha occ. eigenvalues -- -1.17586 -1.01794 -0.87789 -0.82775 -0.78593 Alpha occ. eigenvalues -- -0.78243 -0.73951 -0.64045 -0.60293 -0.56302 Alpha occ. eigenvalues -- -0.55811 -0.55641 -0.54898 -0.53653 -0.50754 Alpha occ. eigenvalues -- -0.48505 -0.46830 -0.45394 -0.45179 -0.44967 Alpha occ. eigenvalues -- -0.44044 -0.42885 -0.41308 -0.40670 -0.39080 Alpha occ. eigenvalues -- -0.36910 -0.34715 -0.32478 Alpha virt. eigenvalues -- -0.00741 0.00272 0.00684 0.00814 0.01968 Alpha virt. eigenvalues -- 0.02110 0.02491 0.02959 0.03000 0.04189 Alpha virt. eigenvalues -- 0.04355 0.04952 0.05014 0.05159 0.06115 Alpha virt. eigenvalues -- 0.06831 0.07056 0.07553 0.08786 0.08938 Alpha virt. eigenvalues -- 0.09059 0.09312 0.09407 0.09999 0.10156 Alpha virt. eigenvalues -- 0.10386 0.10464 0.10709 0.11022 0.11479 Alpha virt. eigenvalues -- 0.11632 0.12158 0.12426 0.12890 0.13289 Alpha virt. eigenvalues -- 0.13455 0.13754 0.13892 0.14399 0.14624 Alpha virt. eigenvalues -- 0.15394 0.15866 0.16309 0.16955 0.17770 Alpha virt. eigenvalues -- 0.18353 0.18644 0.18915 0.19346 0.20517 Alpha virt. eigenvalues -- 0.20562 0.21231 0.21924 0.22256 0.22618 Alpha virt. eigenvalues -- 0.22922 0.23578 0.23896 0.24237 0.24571 Alpha virt. eigenvalues -- 0.24965 0.25494 0.25747 0.26349 0.27226 Alpha virt. eigenvalues -- 0.27508 0.27684 0.28284 0.28407 0.28488 Alpha virt. eigenvalues -- 0.28973 0.29113 0.29571 0.29888 0.30110 Alpha virt. eigenvalues -- 0.30353 0.30598 0.30860 0.31665 0.32142 Alpha virt. eigenvalues -- 0.32329 0.32864 0.33242 0.33522 0.33826 Alpha virt. eigenvalues -- 0.33949 0.34262 0.34611 0.35047 0.35258 Alpha virt. eigenvalues -- 0.35821 0.36153 0.36477 0.36556 0.37010 Alpha virt. eigenvalues -- 0.37473 0.38180 0.38306 0.38938 0.39063 Alpha virt. eigenvalues -- 0.39515 0.40058 0.40177 0.40268 0.40995 Alpha virt. eigenvalues -- 0.41538 0.41779 0.42539 0.42773 0.43123 Alpha virt. eigenvalues -- 0.43572 0.44348 0.44590 0.44968 0.45289 Alpha virt. eigenvalues -- 0.45410 0.45964 0.46414 0.46955 0.47518 Alpha virt. eigenvalues -- 0.47641 0.47883 0.48887 0.49200 0.49662 Alpha virt. eigenvalues -- 0.50169 0.50701 0.50934 0.51095 0.51348 Alpha virt. eigenvalues -- 0.51880 0.52653 0.52803 0.53366 0.54559 Alpha virt. eigenvalues -- 0.54814 0.55059 0.55903 0.56011 0.56349 Alpha virt. eigenvalues -- 0.56886 0.57148 0.57565 0.58476 0.59463 Alpha virt. eigenvalues -- 0.59795 0.59967 0.60996 0.61573 0.62285 Alpha virt. eigenvalues -- 0.62853 0.63342 0.64411 0.65837 0.66401 Alpha virt. eigenvalues -- 0.67294 0.67699 0.68111 0.68593 0.68670 Alpha virt. eigenvalues -- 0.69045 0.69445 0.70575 0.71081 0.71675 Alpha virt. eigenvalues -- 0.72278 0.72561 0.73126 0.73648 0.73956 Alpha virt. eigenvalues -- 0.74456 0.74989 0.75112 0.75587 0.76406 Alpha virt. eigenvalues -- 0.77336 0.77580 0.78186 0.78402 0.79300 Alpha virt. eigenvalues -- 0.80073 0.80250 0.80974 0.81804 0.82226 Alpha virt. eigenvalues -- 0.82583 0.83171 0.84127 0.84463 0.84917 Alpha virt. eigenvalues -- 0.85589 0.86445 0.86745 0.86814 0.87051 Alpha virt. eigenvalues -- 0.87461 0.88182 0.88485 0.88869 0.89522 Alpha virt. eigenvalues -- 0.90026 0.90212 0.90490 0.91001 0.92135 Alpha virt. eigenvalues -- 0.92696 0.92875 0.93100 0.93634 0.94623 Alpha virt. eigenvalues -- 0.94763 0.95440 0.96330 0.96534 0.97016 Alpha virt. eigenvalues -- 0.97300 0.98558 0.99861 0.99935 1.00282 Alpha virt. eigenvalues -- 1.01257 1.02054 1.02120 1.02998 1.03320 Alpha virt. eigenvalues -- 1.04414 1.05256 1.05301 1.05616 1.06176 Alpha virt. eigenvalues -- 1.06801 1.07285 1.07901 1.09283 1.09589 Alpha virt. eigenvalues -- 1.10083 1.10182 1.10590 1.11267 1.11304 Alpha virt. eigenvalues -- 1.12066 1.13270 1.13518 1.13882 1.14536 Alpha virt. eigenvalues -- 1.15374 1.16065 1.16436 1.16866 1.17136 Alpha virt. eigenvalues -- 1.17396 1.17860 1.18528 1.19866 1.20399 Alpha virt. eigenvalues -- 1.20951 1.21910 1.22387 1.22826 1.23785 Alpha virt. eigenvalues -- 1.24369 1.24822 1.25628 1.26075 1.26794 Alpha virt. eigenvalues -- 1.28050 1.28954 1.29275 1.29880 1.30681 Alpha virt. eigenvalues -- 1.31787 1.32287 1.32455 1.33344 1.33519 Alpha virt. eigenvalues -- 1.34343 1.34960 1.35315 1.36563 1.36917 Alpha virt. eigenvalues -- 1.37906 1.38811 1.39587 1.39683 1.40011 Alpha virt. eigenvalues -- 1.40984 1.42119 1.42464 1.42921 1.43476 Alpha virt. eigenvalues -- 1.44136 1.44764 1.45727 1.46217 1.46895 Alpha virt. eigenvalues -- 1.47712 1.48392 1.49268 1.49517 1.50062 Alpha virt. eigenvalues -- 1.50360 1.50661 1.51359 1.51857 1.52513 Alpha virt. eigenvalues -- 1.52850 1.53495 1.54001 1.54947 1.55545 Alpha virt. eigenvalues -- 1.56084 1.56702 1.57078 1.58112 1.58159 Alpha virt. eigenvalues -- 1.58762 1.58924 1.59148 1.60221 1.60629 Alpha virt. eigenvalues -- 1.61267 1.61528 1.62031 1.62707 1.63320 Alpha virt. eigenvalues -- 1.64062 1.64423 1.65334 1.66920 1.67045 Alpha virt. eigenvalues -- 1.67543 1.67965 1.69610 1.70150 1.70722 Alpha virt. eigenvalues -- 1.71380 1.71666 1.72395 1.73249 1.74037 Alpha virt. eigenvalues -- 1.74575 1.75276 1.75875 1.76889 1.77826 Alpha virt. eigenvalues -- 1.78679 1.79039 1.80116 1.80608 1.81078 Alpha virt. eigenvalues -- 1.81991 1.82804 1.83620 1.84473 1.85114 Alpha virt. eigenvalues -- 1.86370 1.87401 1.87809 1.89057 1.89519 Alpha virt. eigenvalues -- 1.90459 1.90966 1.92115 1.92863 1.94070 Alpha virt. eigenvalues -- 1.94901 1.95270 1.95856 1.96852 1.97800 Alpha virt. eigenvalues -- 1.98820 1.99036 1.99319 2.01242 2.01555 Alpha virt. eigenvalues -- 2.01918 2.03300 2.03402 2.04239 2.05129 Alpha virt. eigenvalues -- 2.05817 2.06875 2.07012 2.07920 2.08264 Alpha virt. eigenvalues -- 2.09422 2.10578 2.11545 2.12314 2.12613 Alpha virt. eigenvalues -- 2.14358 2.15243 2.15635 2.17636 2.18118 Alpha virt. eigenvalues -- 2.18919 2.20526 2.21323 2.22014 2.23546 Alpha virt. eigenvalues -- 2.24964 2.26265 2.27729 2.28033 2.28757 Alpha virt. eigenvalues -- 2.32124 2.33050 2.33576 2.34026 2.36388 Alpha virt. eigenvalues -- 2.37214 2.37781 2.41161 2.42737 2.43588 Alpha virt. eigenvalues -- 2.45207 2.47118 2.48278 2.50336 2.52408 Alpha virt. eigenvalues -- 2.52479 2.53607 2.55575 2.56557 2.59100 Alpha virt. eigenvalues -- 2.60063 2.61165 2.62437 2.63485 2.64446 Alpha virt. eigenvalues -- 2.65192 2.70575 2.71376 2.72987 2.73650 Alpha virt. eigenvalues -- 2.77662 2.78002 2.80100 2.80834 2.83856 Alpha virt. eigenvalues -- 2.84286 2.86086 2.87588 2.90983 2.93433 Alpha virt. eigenvalues -- 2.95837 2.96975 2.97998 3.00994 3.02748 Alpha virt. eigenvalues -- 3.03475 3.04786 3.08350 3.08993 3.11106 Alpha virt. eigenvalues -- 3.13947 3.15803 3.15891 3.18406 3.19066 Alpha virt. eigenvalues -- 3.20152 3.22962 3.23102 3.23399 3.24782 Alpha virt. eigenvalues -- 3.25125 3.26544 3.27435 3.30693 3.31857 Alpha virt. eigenvalues -- 3.33049 3.33748 3.34409 3.36085 3.37219 Alpha virt. eigenvalues -- 3.38234 3.38348 3.39408 3.41775 3.42737 Alpha virt. eigenvalues -- 3.43670 3.44386 3.45389 3.46252 3.48562 Alpha virt. eigenvalues -- 3.48943 3.49165 3.50005 3.50875 3.50994 Alpha virt. eigenvalues -- 3.52217 3.52690 3.53384 3.53743 3.54736 Alpha virt. eigenvalues -- 3.56081 3.56690 3.57704 3.58608 3.58969 Alpha virt. eigenvalues -- 3.59452 3.60366 3.61195 3.61899 3.63110 Alpha virt. eigenvalues -- 3.63578 3.65165 3.66129 3.66800 3.67126 Alpha virt. eigenvalues -- 3.68407 3.69081 3.69648 3.70859 3.72238 Alpha virt. eigenvalues -- 3.72755 3.73649 3.74130 3.76205 3.77342 Alpha virt. eigenvalues -- 3.78114 3.79531 3.80221 3.80718 3.81688 Alpha virt. eigenvalues -- 3.82952 3.83950 3.85066 3.85830 3.86465 Alpha virt. eigenvalues -- 3.87227 3.87692 3.88225 3.89050 3.90558 Alpha virt. eigenvalues -- 3.91769 3.92467 3.92994 3.93833 3.94589 Alpha virt. eigenvalues -- 3.95207 3.96073 3.96303 3.97960 3.99515 Alpha virt. eigenvalues -- 4.00270 4.02011 4.02725 4.04622 4.04800 Alpha virt. eigenvalues -- 4.06531 4.07733 4.08329 4.09715 4.10315 Alpha virt. eigenvalues -- 4.10744 4.13156 4.14453 4.16363 4.16856 Alpha virt. eigenvalues -- 4.18007 4.18766 4.21158 4.21936 4.23754 Alpha virt. eigenvalues -- 4.26655 4.26958 4.27792 4.29327 4.30151 Alpha virt. eigenvalues -- 4.31292 4.31834 4.32777 4.33082 4.34786 Alpha virt. eigenvalues -- 4.37102 4.38153 4.38669 4.40183 4.41718 Alpha virt. eigenvalues -- 4.43578 4.45377 4.46725 4.47852 4.48541 Alpha virt. eigenvalues -- 4.49675 4.50742 4.51001 4.51927 4.53310 Alpha virt. eigenvalues -- 4.54535 4.54926 4.55644 4.55868 4.56963 Alpha virt. eigenvalues -- 4.57966 4.59059 4.61111 4.63509 4.63742 Alpha virt. eigenvalues -- 4.65487 4.66372 4.67199 4.69301 4.70721 Alpha virt. eigenvalues -- 4.71057 4.71820 4.73460 4.73797 4.74462 Alpha virt. eigenvalues -- 4.75876 4.76585 4.78289 4.79405 4.81895 Alpha virt. eigenvalues -- 4.83373 4.85214 4.87027 4.88766 4.89763 Alpha virt. eigenvalues -- 4.90194 4.91948 4.92324 4.93638 4.95219 Alpha virt. eigenvalues -- 4.95803 4.97190 4.97807 4.99000 4.99229 Alpha virt. eigenvalues -- 5.00072 5.00291 5.02930 5.03786 5.05789 Alpha virt. eigenvalues -- 5.06281 5.08452 5.09741 5.12451 5.13145 Alpha virt. eigenvalues -- 5.15304 5.16973 5.17595 5.18541 5.20370 Alpha virt. eigenvalues -- 5.22687 5.23705 5.24550 5.26861 5.27562 Alpha virt. eigenvalues -- 5.28596 5.30723 5.32319 5.33308 5.34420 Alpha virt. eigenvalues -- 5.35969 5.36840 5.38000 5.39233 5.42569 Alpha virt. eigenvalues -- 5.42832 5.45591 5.46606 5.50012 5.50107 Alpha virt. eigenvalues -- 5.50723 5.60747 5.66301 5.67497 5.67759 Alpha virt. eigenvalues -- 5.68629 5.69663 5.70341 5.71158 5.72053 Alpha virt. eigenvalues -- 5.74589 5.75112 5.78096 5.83408 5.84930 Alpha virt. eigenvalues -- 5.87324 5.90571 5.92370 5.93219 5.94266 Alpha virt. eigenvalues -- 5.97283 6.09548 6.19257 6.22175 6.25793 Alpha virt. eigenvalues -- 6.27417 6.34335 6.35276 6.37064 6.37826 Alpha virt. eigenvalues -- 6.40821 6.42268 6.44684 6.45147 6.50222 Alpha virt. eigenvalues -- 6.53713 6.55091 6.61980 6.63321 6.66940 Alpha virt. eigenvalues -- 6.70261 6.70633 6.75296 6.78254 6.84646 Alpha virt. eigenvalues -- 6.89130 6.92020 6.92843 6.95076 6.97082 Alpha virt. eigenvalues -- 6.99745 7.01123 7.06817 7.09619 7.14906 Alpha virt. eigenvalues -- 7.18035 7.20579 7.23554 7.24799 7.34612 Alpha virt. eigenvalues -- 7.36752 7.38205 7.50694 7.58581 7.71770 Alpha virt. eigenvalues -- 7.76603 7.82213 7.85584 8.16727 8.38875 Alpha virt. eigenvalues -- 15.34974 15.83978 16.23010 17.48389 17.56276 Alpha virt. eigenvalues -- 17.71815 17.91944 18.02955 19.47606 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.972753 0.351320 0.510628 0.114443 0.016810 0.025658 2 H 0.351320 0.318366 -0.012926 -0.009886 0.012850 0.002644 3 H 0.510628 -0.012926 0.429880 -0.051386 -0.070396 -0.005032 4 H 0.114443 -0.009886 -0.051386 0.409372 -0.001340 -0.033384 5 O 0.016810 0.012850 -0.070396 -0.001340 8.413990 0.045950 6 C 0.025658 0.002644 -0.005032 -0.033384 0.045950 5.848893 7 H 0.012145 0.002359 -0.000027 -0.004851 -0.007363 0.359559 8 H -0.006605 -0.004834 0.002952 -0.004883 -0.003191 0.272814 9 H -0.032809 0.003365 -0.007822 0.003731 -0.043445 0.446289 10 H 0.001786 0.007808 -0.000577 0.003795 -0.054245 0.010382 11 O 0.007414 0.000983 0.001665 0.009593 -0.080106 -0.013836 12 O -0.005163 -0.000034 -0.000347 -0.021328 0.000958 0.013873 13 C -0.001597 -0.007114 0.002655 0.010355 -0.017433 -0.005965 14 C -0.008926 0.003943 -0.001843 -0.007705 -0.002297 0.008351 15 H 0.000016 0.000056 0.000015 -0.000930 0.000340 -0.000004 16 H 0.004877 0.003864 -0.000129 -0.001370 -0.002347 0.002870 17 H -0.002302 0.000282 -0.000284 -0.002484 -0.001444 0.003013 18 C -0.016028 0.002177 -0.002710 -0.018053 0.019698 0.003093 19 H -0.001650 0.001549 -0.000044 -0.007940 0.000593 0.002960 20 H -0.009745 -0.015983 -0.001079 0.007623 0.014053 -0.003296 21 H 0.001431 0.003311 0.000109 -0.002784 -0.003738 0.000782 22 C 0.007981 0.001720 0.001291 0.001048 -0.006882 -0.005117 23 H 0.001008 -0.000073 0.000124 0.000297 0.000052 -0.000767 24 H 0.000395 0.000335 0.000030 -0.000169 -0.000336 -0.000523 25 H 0.000424 0.000052 0.000074 -0.000050 -0.000175 -0.000315 7 8 9 10 11 12 1 C 0.012145 -0.006605 -0.032809 0.001786 0.007414 -0.005163 2 H 0.002359 -0.004834 0.003365 0.007808 0.000983 -0.000034 3 H -0.000027 0.002952 -0.007822 -0.000577 0.001665 -0.000347 4 H -0.004851 -0.004883 0.003731 0.003795 0.009593 -0.021328 5 O -0.007363 -0.003191 -0.043445 -0.054245 -0.080106 0.000958 6 C 0.359559 0.272814 0.446289 0.010382 -0.013836 0.013873 7 H 0.281445 0.007573 -0.005502 -0.011166 0.019890 -0.002623 8 H 0.007573 0.283923 -0.003644 0.000675 0.005015 -0.015226 9 H -0.005502 -0.003644 0.374197 0.008985 -0.004083 0.006947 10 H -0.011166 0.000675 0.008985 0.544344 0.061784 0.039281 11 O 0.019890 0.005015 -0.004083 0.061784 8.809755 -0.183826 12 O -0.002623 -0.015226 0.006947 0.039281 -0.183826 8.778249 13 C -0.003870 -0.002353 0.000687 -0.041332 -0.017258 -0.267813 14 C 0.000946 0.000636 0.001067 0.004924 0.006007 0.005823 15 H -0.000032 0.000326 -0.000032 0.000298 0.000886 -0.001255 16 H 0.000157 -0.000629 0.001266 0.002562 -0.000469 0.001742 17 H 0.000264 -0.000236 0.000369 0.000039 -0.001092 0.033118 18 C 0.000462 0.000534 -0.001036 -0.005249 0.001031 0.106019 19 H 0.000465 0.000090 0.000292 -0.012585 0.011637 0.024998 20 H -0.000372 0.001345 -0.001284 -0.011018 -0.014403 0.032617 21 H 0.000114 -0.000560 0.000111 0.003847 0.002725 -0.002820 22 C 0.000186 -0.000168 0.000172 0.004174 -0.043230 -0.113123 23 H -0.000070 -0.000076 -0.000071 -0.000191 0.000481 0.006238 24 H 0.000040 -0.000217 -0.000008 0.002437 -0.011720 -0.013299 25 H -0.000031 0.000209 0.000002 0.000475 0.001812 0.017172 13 14 15 16 17 18 1 C -0.001597 -0.008926 0.000016 0.004877 -0.002302 -0.016028 2 H -0.007114 0.003943 0.000056 0.003864 0.000282 0.002177 3 H 0.002655 -0.001843 0.000015 -0.000129 -0.000284 -0.002710 4 H 0.010355 -0.007705 -0.000930 -0.001370 -0.002484 -0.018053 5 O -0.017433 -0.002297 0.000340 -0.002347 -0.001444 0.019698 6 C -0.005965 0.008351 -0.000004 0.002870 0.003013 0.003093 7 H -0.003870 0.000946 -0.000032 0.000157 0.000264 0.000462 8 H -0.002353 0.000636 0.000326 -0.000629 -0.000236 0.000534 9 H 0.000687 0.001067 -0.000032 0.001266 0.000369 -0.001036 10 H -0.041332 0.004924 0.000298 0.002562 0.000039 -0.005249 11 O -0.017258 0.006007 0.000886 -0.000469 -0.001092 0.001031 12 O -0.267813 0.005823 -0.001255 0.001742 0.033118 0.106019 13 C 6.016704 -0.405199 -0.056275 -0.098610 -0.159800 -0.157481 14 C -0.405199 6.409408 0.502381 0.374860 0.545462 0.084919 15 H -0.056275 0.502381 0.386411 -0.006348 0.024786 -0.002024 16 H -0.098610 0.374860 -0.006348 0.436668 -0.021361 -0.036826 17 H -0.159800 0.545462 0.024786 -0.021361 0.461844 0.034280 18 C -0.157481 0.084919 -0.002024 -0.036826 0.034280 5.851488 19 H -0.107786 0.079517 0.007704 -0.003169 0.010695 0.437750 20 H 0.085161 -0.102540 -0.005627 -0.027580 -0.011019 0.299939 21 H -0.149772 0.021084 -0.001891 0.008098 0.004951 0.496770 22 C -0.334592 -0.207929 -0.053058 0.048569 -0.109961 -0.083421 23 H -0.111092 -0.054650 -0.008323 0.002178 -0.023835 0.000567 24 H -0.061869 0.017513 -0.000632 0.005404 -0.002834 -0.036352 25 H -0.057548 -0.037460 -0.003357 0.002795 -0.008268 0.000338 19 20 21 22 23 24 1 C -0.001650 -0.009745 0.001431 0.007981 0.001008 0.000395 2 H 0.001549 -0.015983 0.003311 0.001720 -0.000073 0.000335 3 H -0.000044 -0.001079 0.000109 0.001291 0.000124 0.000030 4 H -0.007940 0.007623 -0.002784 0.001048 0.000297 -0.000169 5 O 0.000593 0.014053 -0.003738 -0.006882 0.000052 -0.000336 6 C 0.002960 -0.003296 0.000782 -0.005117 -0.000767 -0.000523 7 H 0.000465 -0.000372 0.000114 0.000186 -0.000070 0.000040 8 H 0.000090 0.001345 -0.000560 -0.000168 -0.000076 -0.000217 9 H 0.000292 -0.001284 0.000111 0.000172 -0.000071 -0.000008 10 H -0.012585 -0.011018 0.003847 0.004174 -0.000191 0.002437 11 O 0.011637 -0.014403 0.002725 -0.043230 0.000481 -0.011720 12 O 0.024998 0.032617 -0.002820 -0.113123 0.006238 -0.013299 13 C -0.107786 0.085161 -0.149772 -0.334592 -0.111092 -0.061869 14 C 0.079517 -0.102540 0.021084 -0.207929 -0.054650 0.017513 15 H 0.007704 -0.005627 -0.001891 -0.053058 -0.008323 -0.000632 16 H -0.003169 -0.027580 0.008098 0.048569 0.002178 0.005404 17 H 0.010695 -0.011019 0.004951 -0.109961 -0.023835 -0.002834 18 C 0.437750 0.299939 0.496770 -0.083421 0.000567 -0.036352 19 H 0.522919 -0.044006 -0.019699 -0.127739 -0.012945 -0.018374 20 H -0.044006 0.589875 -0.125495 0.044741 0.005732 -0.005786 21 H -0.019699 -0.125495 0.655816 -0.017480 0.000120 0.006268 22 C -0.127739 0.044741 -0.017480 6.871026 0.555753 0.454041 23 H -0.012945 0.005732 0.000120 0.555753 0.419581 0.007534 24 H -0.018374 -0.005786 0.006268 0.454041 0.007534 0.368540 25 H -0.003100 0.008813 -0.013235 0.455175 0.009646 -0.002713 25 1 C 0.000424 2 H 0.000052 3 H 0.000074 4 H -0.000050 5 O -0.000175 6 C -0.000315 7 H -0.000031 8 H 0.000209 9 H 0.000002 10 H 0.000475 11 O 0.001812 12 O 0.017172 13 C -0.057548 14 C -0.037460 15 H -0.003357 16 H 0.002795 17 H -0.008268 18 C 0.000338 19 H -0.003100 20 H 0.008813 21 H -0.013235 22 C 0.455175 23 H 0.009646 24 H -0.002713 25 H 0.427266 Mulliken charges: 1 1 C -0.944264 2 H 0.333867 3 H 0.205178 4 H 0.608281 5 O -0.230558 6 C -0.978891 7 H 0.350303 8 H 0.466531 9 H 0.252257 10 H 0.438767 11 O -0.570656 12 O -0.440179 13 C 1.949196 14 C -1.238292 15 H 0.216568 16 H 0.302927 17 H 0.225814 18 C -0.979885 19 H 0.257871 20 H 0.289334 21 H 0.131933 22 C -1.343175 23 H 0.202782 24 H 0.292293 25 H 0.201997 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.203062 5 O -0.230558 6 C 0.090200 11 O -0.131888 12 O -0.440179 13 C 1.949196 14 C -0.492983 18 C -0.300748 22 C -0.646102 APT charges: 1 1 C 0.424902 2 H 0.004293 3 H -0.041239 4 H -0.018688 5 O -0.786651 6 C 0.435729 7 H 0.008578 8 H -0.004264 9 H -0.037306 10 H 0.406661 11 O -0.418461 12 O -0.402122 13 C 0.509476 14 C -0.011098 15 H 0.000605 16 H -0.006198 17 H 0.003055 18 C -0.044630 19 H 0.013692 20 H -0.011322 21 H 0.001404 22 C -0.035329 23 H -0.004292 24 H 0.016102 25 H -0.002895 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.369267 5 O -0.786651 6 C 0.402736 11 O -0.011800 12 O -0.402122 13 C 0.509476 14 C -0.013636 18 C -0.040856 22 C -0.026415 Electronic spatial extent (au): = 1706.1502 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4979 Y= 2.1104 Z= 0.6292 Tot= 2.2578 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.6664 YY= -59.1060 ZZ= -58.9185 XY= 0.3442 XZ= -2.2203 YZ= -1.0415 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2306 YY= -2.2091 ZZ= -2.0215 XY= 0.3442 XZ= -2.2203 YZ= -1.0415 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.3127 YYY= -3.5049 ZZZ= -2.8970 XYY= -10.5612 XXY= -0.2559 XXZ= 8.8786 XZZ= -3.6021 YZZ= -2.9759 YYZ= -0.4198 XYZ= 1.2840 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1524.2859 YYYY= -425.9334 ZZZZ= -306.6412 XXXY= 9.2783 XXXZ= -27.7536 YYYX= 2.2050 YYYZ= -0.8229 ZZZX= 8.1805 ZZZY= 0.4185 XXYY= -310.5154 XXZZ= -315.4607 YYZZ= -121.0429 XXYZ= -6.8340 YYXZ= 4.2602 ZZXY= -2.3928 N-N= 5.267674927731D+02 E-N=-2.137647760967D+03 KE= 4.613396987362D+02 Exact polarizability: 101.827 1.134 92.099 0.444 0.198 87.404 Approx polarizability: 106.818 2.414 107.375 1.286 2.734 106.998 Calling FoFJK, ICntrl= 100127 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 0.000005114 -0.000004238 0.000002190 2 1 -0.000000223 0.000002035 -0.000001438 3 1 -0.000004193 0.000008334 0.000000355 4 1 0.000004468 0.000008097 0.000003472 5 8 -0.000004826 -0.000007844 -0.000003124 6 6 -0.000004572 -0.000004980 -0.000003445 7 1 -0.000001536 0.000003552 0.000001201 8 1 0.000001165 0.000000063 0.000002376 9 1 0.000004512 -0.000000936 -0.000005943 10 1 0.000002877 -0.000001316 -0.000001696 11 8 -0.000004810 0.000004294 0.000006233 12 8 -0.000009762 -0.000012963 -0.000001504 13 6 0.000000465 0.000003207 -0.000008056 14 6 -0.000000637 0.000000319 0.000004036 15 1 0.000002081 0.000000890 0.000003718 16 1 0.000001833 -0.000002619 -0.000001136 17 1 0.000000208 0.000000228 0.000004311 18 6 0.000006736 0.000003346 -0.000004113 19 1 0.000000598 0.000000307 -0.000002948 20 1 -0.000000606 0.000001644 0.000002896 21 1 -0.000000857 -0.000001349 0.000001674 22 6 0.000005575 0.000003165 0.000007580 23 1 -0.000000408 0.000003206 -0.000004138 24 1 -0.000002044 -0.000002439 -0.000004086 25 1 -0.000001156 -0.000004002 0.000001586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012963 RMS 0.000004074 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015843 RMS 0.000003543 Search for a local minimum. Step number 1 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00096 0.00124 0.00222 0.00271 0.00287 Eigenvalues --- 0.00298 0.00659 0.00980 0.01321 0.01548 Eigenvalues --- 0.03236 0.03830 0.04156 0.04375 0.04407 Eigenvalues --- 0.04459 0.04533 0.04574 0.04606 0.05623 Eigenvalues --- 0.06327 0.06367 0.06443 0.06478 0.06631 Eigenvalues --- 0.07368 0.12030 0.12055 0.12325 0.12621 Eigenvalues --- 0.12732 0.12960 0.13895 0.14047 0.14422 Eigenvalues --- 0.14772 0.14979 0.15845 0.17916 0.18265 Eigenvalues --- 0.18492 0.18616 0.19218 0.20309 0.23517 Eigenvalues --- 0.27371 0.28951 0.29747 0.32215 0.32956 Eigenvalues --- 0.33126 0.33264 0.33551 0.34153 0.34229 Eigenvalues --- 0.34309 0.34412 0.34513 0.34535 0.34836 Eigenvalues --- 0.35009 0.35021 0.35158 0.35323 0.36122 Eigenvalues --- 0.40034 0.41211 0.46792 0.49918 RFO step: Lambda= 0.00000000D+00 EMin= 9.61844370D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010454 RMS(Int)= 0.00000000 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 2.05504 0.00000 0.00000 0.00001 0.00001 2.05504 R2 2.06768 0.00001 0.00000 0.00002 0.00002 2.06770 R3 2.06796 0.00001 0.00000 0.00002 0.00002 2.06797 R4 2.66535 0.00001 0.00000 0.00002 0.00002 2.66537 R5 2.67324 0.00000 0.00000 0.00000 0.00000 2.67324 R6 3.47537 0.00000 0.00000 0.00005 0.00005 3.47542 R7 2.05394 0.00000 0.00000 -0.00001 -0.00001 2.05393 R8 2.06617 0.00000 0.00000 0.00001 0.00001 2.06618 R9 2.06677 -0.00001 0.00000 -0.00002 -0.00002 2.06675 R10 1.84273 0.00000 0.00000 -0.00001 -0.00001 1.84272 R11 2.69321 -0.00001 0.00000 -0.00003 -0.00003 2.69318 R12 2.71274 0.00002 0.00000 0.00004 0.00004 2.71279 R13 2.87400 0.00001 0.00000 0.00003 0.00003 2.87403 R14 2.87604 0.00001 0.00000 0.00001 0.00001 2.87605 R15 2.87572 0.00000 0.00000 0.00000 0.00000 2.87572 R16 2.05878 0.00000 0.00000 0.00001 0.00001 2.05878 R17 2.06018 0.00000 0.00000 -0.00001 -0.00001 2.06018 R18 2.05843 0.00000 0.00000 0.00001 0.00001 2.05844 R19 2.05674 0.00000 0.00000 0.00001 0.00001 2.05675 R20 2.06058 0.00000 0.00000 0.00001 0.00001 2.06059 R21 2.05996 0.00000 0.00000 -0.00001 -0.00001 2.05995 R22 2.05915 -0.00001 0.00000 -0.00002 -0.00002 2.05913 R23 2.05593 0.00001 0.00000 0.00002 0.00002 2.05595 R24 2.06028 0.00000 0.00000 -0.00001 -0.00001 2.06027 A1 1.90753 0.00000 0.00000 -0.00004 -0.00004 1.90749 A2 1.91137 0.00000 0.00000 -0.00001 -0.00001 1.91136 A3 1.87856 0.00000 0.00000 -0.00002 -0.00002 1.87854 A4 1.90809 -0.00001 0.00000 -0.00001 -0.00001 1.90808 A5 1.92912 0.00001 0.00000 0.00003 0.00003 1.92915 A6 1.92884 0.00001 0.00000 0.00006 0.00006 1.92890 A7 1.95019 0.00000 0.00000 0.00002 0.00002 1.95021 A8 1.95770 0.00000 0.00000 -0.00001 -0.00001 1.95769 A9 1.73508 0.00000 0.00000 0.00005 0.00005 1.73513 A10 1.87576 0.00000 0.00000 0.00002 0.00002 1.87578 A11 1.92724 0.00000 0.00000 0.00001 0.00001 1.92725 A12 1.92677 -0.00001 0.00000 -0.00003 -0.00003 1.92675 A13 1.90754 0.00000 0.00000 0.00000 0.00000 1.90754 A14 1.91130 0.00000 0.00000 -0.00001 -0.00001 1.91129 A15 1.91474 0.00000 0.00000 0.00000 0.00000 1.91474 A16 2.72446 0.00000 0.00000 -0.00008 -0.00008 2.72438 A17 1.74327 0.00000 0.00000 0.00002 0.00002 1.74329 A18 1.90333 0.00001 0.00000 0.00003 0.00003 1.90336 A19 1.79006 0.00000 0.00000 -0.00002 -0.00002 1.79004 A20 1.92759 0.00000 0.00000 0.00004 0.00004 1.92763 A21 1.91615 0.00000 0.00000 -0.00001 -0.00001 1.91613 A22 1.93900 0.00000 0.00000 -0.00001 -0.00001 1.93899 A23 1.94042 0.00000 0.00000 0.00000 0.00000 1.94042 A24 1.94494 0.00000 0.00000 0.00000 0.00000 1.94494 A25 1.91584 0.00000 0.00000 0.00003 0.00003 1.91586 A26 1.92875 0.00000 0.00000 -0.00002 -0.00002 1.92873 A27 1.92611 0.00000 0.00000 0.00003 0.00003 1.92614 A28 1.89582 0.00000 0.00000 -0.00001 -0.00001 1.89581 A29 1.89853 0.00000 0.00000 -0.00002 -0.00002 1.89851 A30 1.89821 0.00000 0.00000 -0.00001 -0.00001 1.89820 A31 1.92940 0.00000 0.00000 0.00003 0.00003 1.92943 A32 1.92566 0.00000 0.00000 -0.00001 -0.00001 1.92565 A33 1.91977 0.00000 0.00000 -0.00002 -0.00002 1.91975 A34 1.90320 0.00000 0.00000 0.00001 0.00001 1.90321 A35 1.89274 0.00000 0.00000 0.00000 0.00000 1.89274 A36 1.89231 0.00000 0.00000 0.00000 0.00000 1.89231 A37 1.92017 0.00000 0.00000 0.00000 0.00000 1.92017 A38 1.92734 0.00000 0.00000 -0.00002 -0.00002 1.92732 A39 1.92075 0.00000 0.00000 0.00003 0.00003 1.92078 A40 1.89767 0.00000 0.00000 0.00000 0.00000 1.89767 A41 1.89915 0.00000 0.00000 -0.00001 -0.00001 1.89914 A42 1.89826 0.00000 0.00000 0.00000 0.00000 1.89826 D1 3.11881 0.00000 0.00000 0.00003 0.00003 3.11884 D2 1.18770 0.00000 0.00000 -0.00004 -0.00004 1.18766 D3 -1.08235 0.00000 0.00000 -0.00001 -0.00001 -1.08237 D4 -3.01346 0.00000 0.00000 -0.00008 -0.00008 -3.01354 D5 1.03229 0.00000 0.00000 0.00003 0.00003 1.03231 D6 -0.89882 0.00000 0.00000 -0.00004 -0.00004 -0.89886 D7 3.13509 0.00000 0.00000 0.00002 0.00002 3.13510 D8 -1.06884 0.00000 0.00000 0.00004 0.00004 -1.06880 D9 1.05154 0.00000 0.00000 0.00003 0.00003 1.05157 D10 -1.07910 0.00000 0.00000 0.00004 0.00004 -1.07906 D11 1.00016 0.00000 0.00000 0.00006 0.00006 1.00023 D12 3.12054 0.00000 0.00000 0.00006 0.00006 3.12059 D13 1.37322 0.00000 0.00000 0.00000 0.00000 1.37322 D14 -0.69017 0.00000 0.00000 -0.00005 -0.00005 -0.69022 D15 -0.60069 0.00000 0.00000 -0.00005 -0.00005 -0.60074 D16 -2.07483 0.00000 0.00000 0.00012 0.00012 -2.07471 D17 -3.11953 0.00000 0.00000 -0.00005 -0.00005 -3.11958 D18 1.09605 0.00000 0.00000 -0.00005 -0.00005 1.09601 D19 -1.05545 0.00000 0.00000 -0.00006 -0.00006 -1.05551 D20 3.13318 0.00000 0.00000 -0.00015 -0.00015 3.13304 D21 -1.05936 0.00000 0.00000 -0.00016 -0.00016 -1.05952 D22 1.04086 0.00000 0.00000 -0.00016 -0.00016 1.04069 D23 -1.09046 0.00000 0.00000 -0.00011 -0.00011 -1.09058 D24 1.00018 0.00000 0.00000 -0.00012 -0.00012 1.00006 D25 3.10039 0.00000 0.00000 -0.00013 -0.00013 3.10027 D26 1.08632 0.00000 0.00000 -0.00012 -0.00012 1.08620 D27 -3.10622 0.00000 0.00000 -0.00013 -0.00013 -3.10635 D28 -1.00601 0.00000 0.00000 -0.00014 -0.00014 -1.00614 D29 -1.10454 0.00000 0.00000 -0.00002 -0.00002 -1.10457 D30 1.00205 0.00000 0.00000 0.00000 0.00000 1.00205 D31 3.08890 0.00000 0.00000 -0.00002 -0.00002 3.08888 D32 -3.07880 0.00000 0.00000 -0.00002 -0.00002 -3.07882 D33 -0.97221 0.00000 0.00000 0.00000 0.00000 -0.97221 D34 1.11464 0.00000 0.00000 -0.00002 -0.00002 1.11462 D35 1.03015 0.00000 0.00000 -0.00002 -0.00002 1.03014 D36 3.13674 0.00000 0.00000 0.00001 0.00001 3.13675 D37 -1.05959 0.00000 0.00000 -0.00001 -0.00001 -1.05961 D38 -0.96949 0.00000 0.00000 -0.00004 -0.00004 -0.96953 D39 1.12531 0.00000 0.00000 -0.00005 -0.00005 1.12526 D40 -3.06196 0.00000 0.00000 -0.00004 -0.00004 -3.06201 D41 0.99899 0.00000 0.00000 -0.00007 -0.00007 0.99892 D42 3.09379 0.00000 0.00000 -0.00008 -0.00008 3.09371 D43 -1.09349 0.00000 0.00000 -0.00007 -0.00007 -1.09356 D44 -3.11076 0.00000 0.00000 -0.00008 -0.00008 -3.11084 D45 -1.01596 0.00000 0.00000 -0.00009 -0.00009 -1.01605 D46 1.07995 0.00000 0.00000 -0.00008 -0.00008 1.07987 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000355 0.000006 NO RMS Displacement 0.000105 0.000004 NO Predicted change in Energy=-3.162634D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.296780 1.314770 -0.246311 2 1 0 -2.011408 1.754912 -1.198915 3 1 0 -3.222948 1.780311 0.104002 4 1 0 -1.504243 1.487598 0.488237 5 8 0 -2.485631 -0.067495 -0.453814 6 6 0 -2.832799 -0.734557 0.744368 7 1 0 -2.967400 -1.786230 0.505198 8 1 0 -2.033846 -0.631576 1.483650 9 1 0 -3.764596 -0.329986 1.149589 10 1 0 -0.908666 -0.933884 -0.834446 11 8 0 -0.050080 -1.351034 -0.635217 12 8 0 0.377151 -0.527008 0.446246 13 6 0 1.603005 0.125453 0.082429 14 6 0 1.935420 0.925631 1.332335 15 1 0 2.867515 1.469914 1.184412 16 1 0 1.143680 1.643330 1.548174 17 1 0 2.049192 0.261618 2.188296 18 6 0 1.383070 1.042079 -1.112448 19 1 0 1.084065 0.465855 -1.986031 20 1 0 0.609049 1.776868 -0.888870 21 1 0 2.304813 1.573804 -1.348943 22 6 0 2.675030 -0.915624 -0.205139 23 1 0 2.791603 -1.577681 0.652425 24 1 0 2.401653 -1.512541 -1.072671 25 1 0 3.628568 -0.425496 -0.403092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087481 0.000000 3 H 1.094182 1.779344 0.000000 4 H 1.094325 1.781897 1.785292 0.000000 5 O 1.410453 2.025149 2.066201 2.066132 0.000000 6 C 2.338483 3.263202 2.624281 2.601661 1.414616 7 H 3.260475 4.044454 3.598122 3.585955 2.026291 8 H 2.617281 3.590540 3.022348 2.400463 2.067864 9 H 2.609261 3.596657 2.416607 2.974928 2.067742 10 H 2.707251 2.928907 3.688284 2.822725 1.839111 11 O 3.507908 3.716377 4.518723 3.381504 2.759037 12 O 3.319893 3.690383 4.289705 2.756818 3.035915 13 C 4.090339 4.166648 5.101847 3.416886 4.128163 14 C 4.533770 4.761553 5.371038 3.586027 4.870556 15 H 5.361062 5.437404 6.193333 4.426876 5.805478 16 H 3.894214 4.184917 4.601287 2.856434 4.484058 17 H 5.091553 5.494688 5.869086 4.125545 5.258677 18 C 3.790230 3.469594 4.820802 3.331254 4.078209 19 H 3.895817 3.444295 4.964513 3.723614 3.921081 20 H 3.011687 2.638827 3.958536 2.538918 3.628773 21 H 4.738940 4.322623 5.719251 4.229842 5.142321 22 C 5.449335 5.484711 6.492286 4.870582 5.235798 23 H 5.921625 6.132092 6.910261 5.279885 5.599431 24 H 5.545433 5.492476 6.622957 5.166555 5.133875 25 H 6.177609 6.098921 7.215677 5.549787 6.124880 6 7 8 9 10 6 C 0.000000 7 H 1.086893 0.000000 8 H 1.093374 1.778234 0.000000 9 H 1.093676 1.780845 1.788308 0.000000 10 H 2.496933 2.599909 2.594415 3.529508 0.000000 11 O 3.166515 3.162388 2.990409 4.245668 0.975128 12 O 3.230438 3.574232 2.626795 4.205660 1.859850 13 C 4.566633 4.972109 3.970290 5.491576 2.875995 14 C 5.083093 5.663567 4.266481 5.839534 4.030082 15 H 6.127553 6.716400 5.341268 6.872099 4.910557 16 H 4.702429 5.454417 3.908457 5.305094 4.065837 17 H 5.187594 5.673861 4.238576 5.935406 4.394897 18 C 4.937382 5.435319 4.606100 5.787731 3.038711 19 H 4.923199 5.262364 4.792120 5.828807 2.693769 20 H 4.563008 5.237374 4.291194 5.265256 3.107185 21 H 6.008788 6.521035 5.631274 6.834091 4.108485 22 C 5.592006 5.753221 5.010610 6.606591 3.638576 23 H 5.687988 5.764659 4.987085 6.692359 4.039462 24 H 5.595210 5.602794 5.194663 6.660293 3.368947 25 H 6.569736 6.795835 5.972034 7.555052 4.585958 11 12 13 14 15 11 O 0.000000 12 O 1.425169 0.000000 13 C 2.329747 1.435544 0.000000 14 C 3.605090 2.307275 1.520872 0.000000 15 H 4.447601 3.276354 2.149634 1.089461 0.000000 16 H 3.893389 2.551897 2.159477 1.090198 1.770311 17 H 3.870377 2.540156 2.156919 1.089277 1.771274 18 C 2.829957 2.429698 1.521940 2.509107 2.768065 19 H 2.532207 2.720566 2.159560 3.456553 3.773664 20 H 3.206644 2.672855 2.158365 2.723530 3.081133 21 H 3.822251 3.369272 2.153852 2.783134 2.597174 22 C 2.792987 2.419829 1.521767 2.510193 2.767434 23 H 3.128028 2.641213 2.153678 2.731647 3.094609 24 H 2.495685 2.716062 2.157572 3.456314 3.769149 25 H 3.800389 3.362051 2.154571 2.775608 2.586880 16 17 18 19 20 16 H 0.000000 17 H 1.771676 0.000000 18 C 2.738197 3.456551 0.000000 19 H 3.725669 4.289312 1.088387 0.000000 20 H 2.498569 3.720073 1.090418 1.774305 0.000000 21 H 3.121915 3.781432 1.090079 1.767387 1.768761 22 C 3.459391 2.739727 2.514949 2.758846 3.461976 23 H 3.727322 2.508605 3.458595 3.748757 4.288605 24 H 4.290786 3.729045 2.750486 2.546432 3.750656 25 H 3.776526 3.111566 2.774747 3.126452 3.768804 21 22 23 24 25 21 H 0.000000 22 C 2.764525 0.000000 23 H 3.764876 1.089644 0.000000 24 H 3.100198 1.087960 1.769819 0.000000 25 H 2.577627 1.090250 1.772612 1.770684 0.000000 Stoichiometry C6H16O3 Framework group C1[X(C6H16O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.296772 1.314802 -0.246313 2 1 0 -2.011397 1.754941 -1.198917 3 1 0 -3.222936 1.780350 0.104000 4 1 0 -1.504233 1.487623 0.488236 5 8 0 -2.485634 -0.067462 -0.453816 6 6 0 -2.832808 -0.734521 0.744366 7 1 0 -2.967417 -1.786193 0.505196 8 1 0 -2.033855 -0.631546 1.483648 9 1 0 -3.764602 -0.329943 1.149587 10 1 0 -0.908676 -0.933864 -0.834448 11 8 0 -0.050095 -1.351021 -0.635219 12 8 0 0.377144 -0.526998 0.446244 13 6 0 1.603003 0.125453 0.082427 14 6 0 1.935425 0.925627 1.332334 15 1 0 2.867524 1.469903 1.184410 16 1 0 1.143691 1.643333 1.548173 17 1 0 2.049191 0.261614 2.188294 18 6 0 1.383075 1.042080 -1.112449 19 1 0 1.084066 0.465859 -1.986033 20 1 0 0.609061 1.776876 -0.888871 21 1 0 2.304823 1.573798 -1.348945 22 6 0 2.675020 -0.915633 -0.205141 23 1 0 2.791588 -1.577691 0.652423 24 1 0 2.401637 -1.512547 -1.072673 25 1 0 3.628561 -0.425513 -0.403093 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4833936 0.8175387 0.7641146 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 895 symmetry adapted cartesian basis functions of A symmetry. There are 782 symmetry adapted basis functions of A symmetry. 782 basis functions, 1080 primitive gaussians, 895 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 526.7664880865 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 782 RedAO= T EigKep= 1.89D-06 NBF= 782 NBsUse= 782 1.00D-06 EigRej= -1.00D+00 NBFU= 782 Initial guess from the checkpoint file: "dma-dme-conf1-default-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000003 0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -463.816103499 A.U. after 5 cycles NFock= 5 Conv=0.43D-08 -V/T= 2.0054 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 782 NBasis= 782 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 782 NOA= 38 NOB= 38 NVA= 744 NVB= 744 **** Warning!!: The largest alpha MO coefficient is 0.13144839D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 26 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 3.62D-14 1.28D-09 XBig12= 3.97D+01 7.30D-01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 3.62D-14 1.28D-09 XBig12= 3.58D+00 1.79D-01. 75 vectors produced by pass 2 Test12= 3.62D-14 1.28D-09 XBig12= 7.95D-02 2.15D-02. 75 vectors produced by pass 3 Test12= 3.62D-14 1.28D-09 XBig12= 7.54D-04 2.84D-03. 75 vectors produced by pass 4 Test12= 3.62D-14 1.28D-09 XBig12= 4.95D-06 2.06D-04. 75 vectors produced by pass 5 Test12= 3.62D-14 1.28D-09 XBig12= 2.33D-08 1.14D-05. 57 vectors produced by pass 6 Test12= 3.62D-14 1.28D-09 XBig12= 1.05D-10 7.81D-07. 3 vectors produced by pass 7 Test12= 3.62D-14 1.28D-09 XBig12= 4.24D-13 4.41D-08. 3 vectors produced by pass 8 Test12= 3.62D-14 1.28D-09 XBig12= 7.99D-15 7.34D-09. 3 vectors produced by pass 9 Test12= 3.62D-14 1.28D-09 XBig12= 3.32D-15 3.81D-09. 3 vectors produced by pass 10 Test12= 3.62D-14 1.28D-09 XBig12= 1.86D-14 8.45D-09. 3 vectors produced by pass 11 Test12= 3.62D-14 1.28D-09 XBig12= 2.60D-15 3.46D-09. 3 vectors produced by pass 12 Test12= 3.62D-14 1.28D-09 XBig12= 1.67D-14 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 525 with 78 vectors. Isotropic polarizability for W= 0.000000 93.78 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. Calling FoFJK, ICntrl= 100127 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 0.000000305 0.000000599 -0.000000195 2 1 0.000000632 0.000000866 0.000000011 3 1 0.000000346 0.000000693 -0.000000283 4 1 0.000000148 0.000000201 0.000000005 5 8 0.000000040 0.000000749 -0.000000682 6 6 -0.000000257 0.000000434 -0.000000976 7 1 -0.000000534 0.000000515 -0.000001387 8 1 -0.000000595 -0.000000016 -0.000000832 9 1 -0.000000357 0.000000455 -0.000001092 10 1 0.000000032 0.000000505 -0.000000618 11 8 -0.000000120 0.000000310 -0.000000585 12 8 -0.000000310 -0.000000195 -0.000000134 13 6 -0.000000062 -0.000000315 0.000000310 14 6 -0.000000141 -0.000000897 0.000000700 15 1 0.000000067 -0.000000927 0.000001053 16 1 -0.000000104 -0.000000675 0.000000742 17 1 -0.000000486 -0.000001132 0.000000495 18 6 0.000000395 0.000000089 0.000000565 19 1 0.000000554 0.000000455 0.000000308 20 1 0.000000563 0.000000219 0.000000644 21 1 0.000000676 0.000000013 0.000000982 22 6 -0.000000154 -0.000000505 0.000000299 23 1 -0.000000538 -0.000000748 0.000000044 24 1 -0.000000093 -0.000000105 -0.000000010 25 1 -0.000000008 -0.000000589 0.000000636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001387 RMS 0.000000547 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000000126 RMS 0.000000030 Search for a local minimum. Step number 2 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. DE= -3.66D-09 DEPred=-3.16D-09 R= 1.16D+00 Trust test= 1.16D+00 RLast= 5.47D-04 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00096 0.00124 0.00222 0.00271 0.00287 Eigenvalues --- 0.00298 0.00659 0.00979 0.01321 0.01548 Eigenvalues --- 0.03236 0.03830 0.04156 0.04375 0.04407 Eigenvalues --- 0.04458 0.04533 0.04574 0.04606 0.05622 Eigenvalues --- 0.06327 0.06367 0.06443 0.06478 0.06630 Eigenvalues --- 0.07368 0.12030 0.12054 0.12325 0.12621 Eigenvalues --- 0.12731 0.12960 0.13895 0.14047 0.14421 Eigenvalues --- 0.14772 0.14979 0.15844 0.17916 0.18264 Eigenvalues --- 0.18492 0.18616 0.19218 0.20308 0.23517 Eigenvalues --- 0.27369 0.28950 0.29745 0.32214 0.32954 Eigenvalues --- 0.33127 0.33262 0.33550 0.34154 0.34230 Eigenvalues --- 0.34309 0.34412 0.34513 0.34535 0.34835 Eigenvalues --- 0.35009 0.35022 0.35158 0.35323 0.36121 Eigenvalues --- 0.40034 0.41209 0.46787 0.49919 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.49995935D-13. DidBck=F Rises=F RFO-DIIS coefs: 0.99516 0.00484 Iteration 1 RMS(Cart)= 0.00000786 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05504 0.00000 0.00000 0.00000 0.00000 2.05504 R2 2.06770 0.00000 0.00000 0.00000 0.00000 2.06770 R3 2.06797 0.00000 0.00000 0.00000 0.00000 2.06797 R4 2.66537 0.00000 0.00000 0.00000 0.00000 2.66537 R5 2.67324 0.00000 0.00000 0.00000 0.00000 2.67324 R6 3.47542 0.00000 0.00000 0.00000 0.00000 3.47542 R7 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R8 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 R9 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R10 1.84272 0.00000 0.00000 0.00000 0.00000 1.84272 R11 2.69318 0.00000 0.00000 0.00000 0.00000 2.69318 R12 2.71279 0.00000 0.00000 0.00000 0.00000 2.71279 R13 2.87403 0.00000 0.00000 0.00000 0.00000 2.87403 R14 2.87605 0.00000 0.00000 0.00000 0.00000 2.87605 R15 2.87572 0.00000 0.00000 0.00000 0.00000 2.87572 R16 2.05878 0.00000 0.00000 0.00000 0.00000 2.05878 R17 2.06018 0.00000 0.00000 0.00000 0.00000 2.06018 R18 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R19 2.05675 0.00000 0.00000 0.00000 0.00000 2.05675 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.05995 0.00000 0.00000 0.00000 0.00000 2.05995 R22 2.05913 0.00000 0.00000 0.00000 0.00000 2.05913 R23 2.05595 0.00000 0.00000 0.00000 0.00000 2.05595 R24 2.06027 0.00000 0.00000 0.00000 0.00000 2.06027 A1 1.90749 0.00000 0.00000 0.00000 0.00000 1.90749 A2 1.91136 0.00000 0.00000 0.00000 0.00000 1.91136 A3 1.87854 0.00000 0.00000 0.00000 0.00000 1.87854 A4 1.90808 0.00000 0.00000 0.00000 0.00000 1.90808 A5 1.92915 0.00000 0.00000 0.00000 0.00000 1.92915 A6 1.92890 0.00000 0.00000 0.00000 0.00000 1.92890 A7 1.95021 0.00000 0.00000 0.00000 0.00000 1.95021 A8 1.95769 0.00000 0.00000 0.00000 0.00000 1.95769 A9 1.73513 0.00000 0.00000 0.00000 0.00000 1.73513 A10 1.87578 0.00000 0.00000 0.00000 0.00000 1.87578 A11 1.92725 0.00000 0.00000 0.00000 0.00000 1.92725 A12 1.92675 0.00000 0.00000 0.00000 0.00000 1.92675 A13 1.90754 0.00000 0.00000 0.00000 0.00000 1.90754 A14 1.91129 0.00000 0.00000 0.00000 0.00000 1.91129 A15 1.91474 0.00000 0.00000 0.00000 0.00000 1.91474 A16 2.72438 0.00000 0.00000 0.00000 0.00000 2.72438 A17 1.74329 0.00000 0.00000 0.00000 0.00000 1.74329 A18 1.90336 0.00000 0.00000 0.00000 0.00000 1.90336 A19 1.79004 0.00000 0.00000 0.00000 0.00000 1.79004 A20 1.92763 0.00000 0.00000 0.00000 0.00000 1.92763 A21 1.91613 0.00000 0.00000 0.00000 0.00000 1.91613 A22 1.93899 0.00000 0.00000 0.00000 0.00000 1.93899 A23 1.94042 0.00000 0.00000 0.00000 0.00000 1.94042 A24 1.94494 0.00000 0.00000 0.00000 0.00000 1.94494 A25 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A26 1.92873 0.00000 0.00000 0.00000 0.00000 1.92873 A27 1.92614 0.00000 0.00000 0.00000 0.00000 1.92614 A28 1.89581 0.00000 0.00000 0.00000 0.00000 1.89581 A29 1.89851 0.00000 0.00000 0.00000 0.00000 1.89851 A30 1.89820 0.00000 0.00000 0.00000 0.00000 1.89820 A31 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A32 1.92565 0.00000 0.00000 0.00000 0.00000 1.92565 A33 1.91975 0.00000 0.00000 0.00000 0.00000 1.91975 A34 1.90321 0.00000 0.00000 0.00000 0.00000 1.90321 A35 1.89274 0.00000 0.00000 0.00000 0.00000 1.89274 A36 1.89231 0.00000 0.00000 0.00000 0.00000 1.89231 A37 1.92017 0.00000 0.00000 0.00000 0.00000 1.92017 A38 1.92732 0.00000 0.00000 0.00000 0.00000 1.92732 A39 1.92078 0.00000 0.00000 0.00000 0.00000 1.92078 A40 1.89767 0.00000 0.00000 0.00000 0.00000 1.89767 A41 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A42 1.89826 0.00000 0.00000 0.00000 0.00000 1.89826 D1 3.11884 0.00000 0.00000 0.00000 0.00000 3.11884 D2 1.18766 0.00000 0.00000 0.00000 0.00000 1.18766 D3 -1.08237 0.00000 0.00000 0.00000 0.00000 -1.08237 D4 -3.01354 0.00000 0.00000 0.00000 0.00000 -3.01354 D5 1.03231 0.00000 0.00000 0.00000 0.00000 1.03231 D6 -0.89886 0.00000 0.00000 0.00000 0.00000 -0.89886 D7 3.13510 0.00000 0.00000 0.00000 0.00000 3.13510 D8 -1.06880 0.00000 0.00000 0.00000 0.00000 -1.06880 D9 1.05157 0.00000 0.00000 0.00000 0.00000 1.05157 D10 -1.07906 0.00000 0.00000 0.00000 0.00000 -1.07906 D11 1.00023 0.00000 0.00000 0.00000 0.00000 1.00023 D12 3.12059 0.00000 0.00000 0.00000 0.00000 3.12060 D13 1.37322 0.00000 0.00000 0.00000 0.00000 1.37323 D14 -0.69022 0.00000 0.00000 0.00000 0.00000 -0.69022 D15 -0.60074 0.00000 0.00000 0.00001 0.00001 -0.60073 D16 -2.07471 0.00000 0.00000 -0.00001 -0.00001 -2.07472 D17 -3.11958 0.00000 0.00000 0.00000 0.00000 -3.11958 D18 1.09601 0.00000 0.00000 0.00000 0.00000 1.09601 D19 -1.05551 0.00000 0.00000 0.00000 0.00000 -1.05551 D20 3.13304 0.00000 0.00000 0.00000 0.00000 3.13304 D21 -1.05952 0.00000 0.00000 0.00000 0.00000 -1.05951 D22 1.04069 0.00000 0.00000 0.00000 0.00000 1.04070 D23 -1.09058 0.00000 0.00000 0.00000 0.00000 -1.09058 D24 1.00006 0.00000 0.00000 0.00000 0.00000 1.00006 D25 3.10027 0.00000 0.00000 0.00000 0.00000 3.10027 D26 1.08620 0.00000 0.00000 0.00000 0.00000 1.08620 D27 -3.10635 0.00000 0.00000 0.00000 0.00000 -3.10635 D28 -1.00614 0.00000 0.00000 0.00000 0.00000 -1.00614 D29 -1.10457 0.00000 0.00000 0.00000 0.00000 -1.10457 D30 1.00205 0.00000 0.00000 0.00000 0.00000 1.00205 D31 3.08888 0.00000 0.00000 0.00000 0.00000 3.08888 D32 -3.07882 0.00000 0.00000 0.00000 0.00000 -3.07882 D33 -0.97221 0.00000 0.00000 0.00000 0.00000 -0.97221 D34 1.11462 0.00000 0.00000 0.00000 0.00000 1.11462 D35 1.03014 0.00000 0.00000 0.00000 0.00000 1.03013 D36 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D37 -1.05961 0.00000 0.00000 0.00000 0.00000 -1.05961 D38 -0.96953 0.00000 0.00000 0.00000 0.00000 -0.96953 D39 1.12526 0.00000 0.00000 0.00000 0.00000 1.12526 D40 -3.06201 0.00000 0.00000 0.00000 0.00000 -3.06201 D41 0.99892 0.00000 0.00000 0.00000 0.00000 0.99892 D42 3.09371 0.00000 0.00000 0.00000 0.00000 3.09371 D43 -1.09356 0.00000 0.00000 0.00000 0.00000 -1.09356 D44 -3.11084 0.00000 0.00000 0.00000 0.00000 -3.11084 D45 -1.01605 0.00000 0.00000 0.00000 0.00000 -1.01605 D46 1.07987 0.00000 0.00000 0.00000 0.00000 1.07987 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.199860D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.296784 1.314768 -0.246318 2 1 0 -2.011418 1.754906 -1.198925 3 1 0 -3.222951 1.780310 0.103998 4 1 0 -1.504244 1.487602 0.488226 5 8 0 -2.485633 -0.067498 -0.453812 6 6 0 -2.832792 -0.734555 0.744376 7 1 0 -2.967391 -1.786229 0.505212 8 1 0 -2.033836 -0.631566 1.483653 9 1 0 -3.764589 -0.329985 1.149600 10 1 0 -0.908668 -0.933883 -0.834452 11 8 0 -0.050080 -1.351030 -0.635228 12 8 0 0.377148 -0.527008 0.446240 13 6 0 1.603004 0.125453 0.082428 14 6 0 1.935416 0.925626 1.332338 15 1 0 2.867511 1.469910 1.184417 16 1 0 1.143676 1.643324 1.548178 17 1 0 2.049187 0.261611 2.188296 18 6 0 1.383073 1.042081 -1.112447 19 1 0 1.084070 0.465861 -1.986033 20 1 0 0.609052 1.776871 -0.888869 21 1 0 2.304817 1.573807 -1.348938 22 6 0 2.675029 -0.915625 -0.205139 23 1 0 2.791598 -1.577685 0.652423 24 1 0 2.401654 -1.512538 -1.072674 25 1 0 3.628568 -0.425497 -0.403086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087481 0.000000 3 H 1.094182 1.779344 0.000000 4 H 1.094325 1.781897 1.785291 0.000000 5 O 1.410453 2.025149 2.066201 2.066131 0.000000 6 C 2.338483 3.263202 2.624281 2.601660 1.414616 7 H 3.260475 4.044454 3.598123 3.585954 2.026291 8 H 2.617281 3.590539 3.022348 2.400462 2.067864 9 H 2.609262 3.596657 2.416609 2.974928 2.067742 10 H 2.707251 2.928905 3.688285 2.822726 1.839111 11 O 3.507907 3.716374 4.518723 3.381505 2.759037 12 O 3.319894 3.690386 4.289704 2.756820 3.035912 13 C 4.090342 4.166657 5.101849 3.416886 4.128164 14 C 4.533774 4.761564 5.371039 3.586029 4.870555 15 H 5.361065 5.437416 6.193334 4.426876 5.805478 16 H 3.894217 4.184930 4.601288 2.856435 4.484056 17 H 5.091557 5.494698 5.869088 4.125550 5.258674 18 C 3.790236 3.469606 4.820807 3.331252 4.078217 19 H 3.895823 3.444303 4.964518 3.723612 3.921091 20 H 3.011694 2.638841 3.958541 2.538915 3.628781 21 H 4.738946 4.322637 5.719256 4.229840 5.142329 22 C 5.449337 5.484717 6.492288 4.870582 5.235799 23 H 5.921626 6.132096 6.910260 5.279886 5.599427 24 H 5.545435 5.492480 6.622960 5.166555 5.133879 25 H 6.177613 6.098931 7.215680 5.549787 6.124883 6 7 8 9 10 6 C 0.000000 7 H 1.086893 0.000000 8 H 1.093374 1.778234 0.000000 9 H 1.093676 1.780845 1.788308 0.000000 10 H 2.496935 2.599911 2.594419 3.529510 0.000000 11 O 3.166518 3.162389 2.990413 4.245670 0.975128 12 O 3.230430 3.574222 2.626786 4.205653 1.859850 13 C 4.566627 4.972101 3.970280 5.491569 2.875997 14 C 5.083081 5.663552 4.266464 5.839521 4.030083 15 H 6.127541 6.716387 5.341250 6.872087 4.910558 16 H 4.702415 5.454401 3.908436 5.305080 4.065838 17 H 5.187579 5.673842 4.238558 5.935391 4.394898 18 C 4.937382 5.435320 4.606094 5.787732 3.038715 19 H 4.923205 5.262372 4.792119 5.828813 2.693775 20 H 4.563008 5.237375 4.291188 5.265257 3.107189 21 H 6.008787 6.521035 5.631266 6.834091 4.108490 22 C 5.592000 5.753213 5.010601 6.606585 3.638578 23 H 5.687977 5.764644 4.987073 6.692348 4.039461 24 H 5.595209 5.602793 5.194660 6.660292 3.368950 25 H 6.569731 6.795828 5.972024 7.555046 4.585961 11 12 13 14 15 11 O 0.000000 12 O 1.425170 0.000000 13 C 2.329747 1.435544 0.000000 14 C 3.605090 2.307275 1.520872 0.000000 15 H 4.447601 3.276354 2.149633 1.089461 0.000000 16 H 3.893388 2.551897 2.159477 1.090198 1.770311 17 H 3.870378 2.540157 2.156919 1.089277 1.771274 18 C 2.829956 2.429698 1.521940 2.509107 2.768064 19 H 2.532206 2.720566 2.159560 3.456553 3.773663 20 H 3.206643 2.672855 2.158365 2.723531 3.081133 21 H 3.822250 3.369272 2.153852 2.783134 2.597173 22 C 2.792987 2.419829 1.521767 2.510192 2.767434 23 H 3.128027 2.641212 2.153678 2.731647 3.094611 24 H 2.495686 2.716062 2.157572 3.456314 3.769149 25 H 3.800388 3.362051 2.154571 2.775607 2.586880 16 17 18 19 20 16 H 0.000000 17 H 1.771676 0.000000 18 C 2.738198 3.456552 0.000000 19 H 3.725671 4.289312 1.088387 0.000000 20 H 2.498571 3.720074 1.090418 1.774305 0.000000 21 H 3.121916 3.781432 1.090079 1.767388 1.768761 22 C 3.459391 2.739725 2.514949 2.758846 3.461976 23 H 3.727321 2.508603 3.458595 3.748757 4.288605 24 H 4.290786 3.729044 2.750486 2.546431 3.750656 25 H 3.776526 3.111563 2.774748 3.126453 3.768804 21 22 23 24 25 21 H 0.000000 22 C 2.764525 0.000000 23 H 3.764877 1.089644 0.000000 24 H 3.100197 1.087960 1.769819 0.000000 25 H 2.577628 1.090250 1.772612 1.770684 0.000000 Stoichiometry C6H16O3 Framework group C1[X(C6H16O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.296777 1.314799 -0.246318 2 1 0 -2.011407 1.754934 -1.198925 3 1 0 -3.222940 1.780347 0.103997 4 1 0 -1.504235 1.487627 0.488226 5 8 0 -2.485636 -0.067466 -0.453813 6 6 0 -2.832800 -0.734520 0.744375 7 1 0 -2.967407 -1.786194 0.505212 8 1 0 -2.033844 -0.631538 1.483652 9 1 0 -3.764594 -0.329943 1.149599 10 1 0 -0.908677 -0.933864 -0.834453 11 8 0 -0.050093 -1.351017 -0.635228 12 8 0 0.377142 -0.526998 0.446239 13 6 0 1.603003 0.125454 0.082427 14 6 0 1.935421 0.925624 1.332337 15 1 0 2.867520 1.469901 1.184417 16 1 0 1.143686 1.643329 1.548177 17 1 0 2.049187 0.261609 2.188296 18 6 0 1.383078 1.042084 -1.112448 19 1 0 1.084071 0.465865 -1.986034 20 1 0 0.609063 1.776879 -0.888870 21 1 0 2.304827 1.573802 -1.348938 22 6 0 2.675019 -0.915632 -0.205140 23 1 0 2.791583 -1.577693 0.652422 24 1 0 2.401640 -1.512543 -1.072675 25 1 0 3.628562 -0.425512 -0.403087 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4833920 0.8175386 0.7641153 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 895 symmetry adapted cartesian basis functions of A symmetry. There are 782 symmetry adapted basis functions of A symmetry. 782 basis functions, 1080 primitive gaussians, 895 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 526.7665102951 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 782 RedAO= T EigKep= 1.89D-06 NBF= 782 NBsUse= 782 1.00D-06 EigRej= -1.00D+00 NBFU= 782 Initial guess from the checkpoint file: "dma-dme-conf1-default-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -463.816103499 A.U. after 2 cycles NFock= 2 Conv=0.58D-08 -V/T= 2.0054 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 782 NBasis= 782 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 782 NOA= 38 NOB= 38 NVA= 744 NVB= 744 **** Warning!!: The largest alpha MO coefficient is 0.13144805D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 26 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 3.62D-14 1.28D-09 XBig12= 3.97D+01 7.30D-01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 3.62D-14 1.28D-09 XBig12= 3.58D+00 1.79D-01. 75 vectors produced by pass 2 Test12= 3.62D-14 1.28D-09 XBig12= 7.95D-02 2.15D-02. 75 vectors produced by pass 3 Test12= 3.62D-14 1.28D-09 XBig12= 7.54D-04 2.84D-03. 75 vectors produced by pass 4 Test12= 3.62D-14 1.28D-09 XBig12= 4.95D-06 2.06D-04. 75 vectors produced by pass 5 Test12= 3.62D-14 1.28D-09 XBig12= 2.33D-08 1.14D-05. 57 vectors produced by pass 6 Test12= 3.62D-14 1.28D-09 XBig12= 1.05D-10 7.81D-07. 3 vectors produced by pass 7 Test12= 3.62D-14 1.28D-09 XBig12= 4.24D-13 4.41D-08. 3 vectors produced by pass 8 Test12= 3.62D-14 1.28D-09 XBig12= 7.90D-15 7.31D-09. 3 vectors produced by pass 9 Test12= 3.62D-14 1.28D-09 XBig12= 3.10D-15 3.87D-09. 3 vectors produced by pass 10 Test12= 3.62D-14 1.28D-09 XBig12= 1.92D-14 9.16D-09. 3 vectors produced by pass 11 Test12= 3.62D-14 1.28D-09 XBig12= 3.26D-15 4.48D-09. 3 vectors produced by pass 12 Test12= 3.62D-14 1.28D-09 XBig12= 1.06D-14 7.71D-09. 1 vectors produced by pass 13 Test12= 3.62D-14 1.28D-09 XBig12= 5.34D-16 1.49D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 526 with 78 vectors. Isotropic polarizability for W= 0.000000 93.78 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. Calling FoFJK, ICntrl= 100127 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 0.000000362 0.000000720 -0.000000233 2 1 0.000000637 0.000000860 0.000000102 3 1 0.000000364 0.000000675 -0.000000316 4 1 0.000000132 0.000000155 0.000000045 5 8 0.000000156 0.000000761 -0.000000752 6 6 -0.000000473 0.000000396 -0.000000963 7 1 -0.000000540 0.000000477 -0.000001451 8 1 -0.000000522 -0.000000054 -0.000000758 9 1 -0.000000371 0.000000484 -0.000001123 10 1 -0.000000124 0.000000454 -0.000000646 11 8 -0.000000143 0.000000315 -0.000000437 12 8 -0.000000123 -0.000000194 -0.000000213 13 6 -0.000000073 -0.000000260 0.000000371 14 6 -0.000000218 -0.000000765 0.000000708 15 1 -0.000000012 -0.000000976 0.000001079 16 1 0.000000015 -0.000000758 0.000000700 17 1 -0.000000511 -0.000001095 0.000000451 18 6 0.000000448 0.000000180 0.000000591 19 1 0.000000543 0.000000443 0.000000328 20 1 0.000000579 0.000000192 0.000000629 21 1 0.000000628 -0.000000011 0.000000973 22 6 -0.000000144 -0.000000457 0.000000250 23 1 -0.000000490 -0.000000795 0.000000106 24 1 -0.000000125 -0.000000170 -0.000000054 25 1 0.000000006 -0.000000576 0.000000613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001451 RMS 0.000000549 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000000592 RMS 0.000000092 Search for a local minimum. Step number 3 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. DE= 9.46D-11 DEPred=-1.20D-12 R=-7.88D+01 Trust test=-7.88D+01 RLast= 1.71D-05 DXMaxT set to 1.50D-01 ITU= -1 0 0 Eigenvalues --- 0.00096 0.00124 0.00222 0.00271 0.00287 Eigenvalues --- 0.00298 0.00659 0.00979 0.01321 0.01548 Eigenvalues --- 0.03236 0.03830 0.04156 0.04375 0.04407 Eigenvalues --- 0.04458 0.04533 0.04574 0.04606 0.05622 Eigenvalues --- 0.06327 0.06367 0.06443 0.06478 0.06630 Eigenvalues --- 0.07368 0.12030 0.12054 0.12325 0.12621 Eigenvalues --- 0.12731 0.12960 0.13895 0.14047 0.14421 Eigenvalues --- 0.14772 0.14979 0.15844 0.17916 0.18264 Eigenvalues --- 0.18492 0.18616 0.19218 0.20308 0.23517 Eigenvalues --- 0.27369 0.28950 0.29745 0.32214 0.32954 Eigenvalues --- 0.33127 0.33262 0.33550 0.34154 0.34230 Eigenvalues --- 0.34309 0.34412 0.34513 0.34535 0.34835 Eigenvalues --- 0.35009 0.35022 0.35158 0.35323 0.36121 Eigenvalues --- 0.40034 0.41209 0.46787 0.49919 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-4.84892500D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.17525 0.82329 0.00146 Iteration 1 RMS(Cart)= 0.00000703 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05504 0.00000 0.00000 0.00000 0.00000 2.05504 R2 2.06770 0.00000 0.00000 0.00000 0.00000 2.06770 R3 2.06797 0.00000 0.00000 0.00000 0.00000 2.06797 R4 2.66537 0.00000 0.00000 0.00000 0.00000 2.66537 R5 2.67324 0.00000 0.00000 0.00000 0.00000 2.67324 R6 3.47542 0.00000 0.00000 0.00000 0.00000 3.47542 R7 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R8 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 R9 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R10 1.84272 0.00000 0.00000 0.00000 0.00000 1.84272 R11 2.69318 0.00000 0.00000 0.00000 0.00000 2.69318 R12 2.71279 0.00000 0.00000 0.00000 0.00000 2.71279 R13 2.87403 0.00000 0.00000 0.00000 0.00000 2.87403 R14 2.87605 0.00000 0.00000 0.00000 0.00000 2.87605 R15 2.87572 0.00000 0.00000 0.00000 0.00000 2.87572 R16 2.05878 0.00000 0.00000 0.00000 0.00000 2.05878 R17 2.06018 0.00000 0.00000 0.00000 0.00000 2.06018 R18 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R19 2.05675 0.00000 0.00000 0.00000 0.00000 2.05675 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.05995 0.00000 0.00000 0.00000 0.00000 2.05995 R22 2.05913 0.00000 0.00000 0.00000 0.00000 2.05913 R23 2.05595 0.00000 0.00000 0.00000 0.00000 2.05595 R24 2.06027 0.00000 0.00000 0.00000 0.00000 2.06027 A1 1.90749 0.00000 0.00000 0.00000 0.00000 1.90749 A2 1.91136 0.00000 0.00000 0.00000 0.00000 1.91136 A3 1.87854 0.00000 0.00000 0.00000 0.00000 1.87854 A4 1.90808 0.00000 0.00000 0.00000 0.00000 1.90808 A5 1.92915 0.00000 0.00000 0.00000 0.00000 1.92915 A6 1.92890 0.00000 0.00000 0.00000 0.00000 1.92890 A7 1.95021 0.00000 0.00000 0.00000 0.00000 1.95021 A8 1.95769 0.00000 0.00000 0.00000 0.00000 1.95769 A9 1.73513 0.00000 0.00000 0.00000 0.00000 1.73513 A10 1.87578 0.00000 0.00000 0.00000 0.00000 1.87578 A11 1.92725 0.00000 0.00000 0.00000 0.00000 1.92725 A12 1.92675 0.00000 0.00000 0.00000 0.00000 1.92675 A13 1.90754 0.00000 0.00000 0.00000 0.00000 1.90754 A14 1.91129 0.00000 0.00000 0.00000 0.00000 1.91129 A15 1.91474 0.00000 0.00000 0.00000 0.00000 1.91474 A16 2.72438 0.00000 0.00000 0.00000 0.00000 2.72438 A17 1.74329 0.00000 0.00000 0.00000 0.00000 1.74329 A18 1.90336 0.00000 0.00000 0.00000 0.00000 1.90336 A19 1.79004 0.00000 0.00000 0.00000 0.00000 1.79004 A20 1.92763 0.00000 0.00000 0.00000 0.00000 1.92763 A21 1.91613 0.00000 0.00000 0.00000 0.00000 1.91613 A22 1.93899 0.00000 0.00000 0.00000 0.00000 1.93899 A23 1.94042 0.00000 0.00000 0.00000 0.00000 1.94042 A24 1.94494 0.00000 0.00000 0.00000 0.00000 1.94494 A25 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A26 1.92873 0.00000 0.00000 0.00000 0.00000 1.92873 A27 1.92614 0.00000 0.00000 0.00000 0.00000 1.92614 A28 1.89581 0.00000 0.00000 0.00000 0.00000 1.89581 A29 1.89851 0.00000 0.00000 0.00000 0.00000 1.89851 A30 1.89820 0.00000 0.00000 0.00000 0.00000 1.89820 A31 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A32 1.92565 0.00000 0.00000 0.00000 0.00000 1.92565 A33 1.91975 0.00000 0.00000 0.00000 0.00000 1.91975 A34 1.90321 0.00000 0.00000 0.00000 0.00000 1.90321 A35 1.89274 0.00000 0.00000 0.00000 0.00000 1.89274 A36 1.89231 0.00000 0.00000 0.00000 0.00000 1.89231 A37 1.92017 0.00000 0.00000 0.00000 0.00000 1.92017 A38 1.92732 0.00000 0.00000 0.00000 0.00000 1.92732 A39 1.92078 0.00000 0.00000 0.00000 0.00000 1.92078 A40 1.89767 0.00000 0.00000 0.00000 0.00000 1.89767 A41 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A42 1.89826 0.00000 0.00000 0.00000 0.00000 1.89826 D1 3.11884 0.00000 0.00000 0.00000 0.00000 3.11884 D2 1.18766 0.00000 0.00000 0.00000 0.00000 1.18766 D3 -1.08237 0.00000 0.00000 0.00000 0.00000 -1.08237 D4 -3.01354 0.00000 0.00000 0.00000 0.00000 -3.01354 D5 1.03231 0.00000 0.00000 0.00000 0.00000 1.03231 D6 -0.89886 0.00000 0.00000 0.00000 0.00000 -0.89886 D7 3.13510 0.00000 0.00000 0.00000 0.00000 3.13510 D8 -1.06880 0.00000 0.00000 0.00000 0.00000 -1.06880 D9 1.05157 0.00000 0.00000 0.00000 0.00000 1.05157 D10 -1.07906 0.00000 0.00000 0.00000 0.00000 -1.07906 D11 1.00023 0.00000 0.00000 0.00000 0.00000 1.00023 D12 3.12060 0.00000 0.00000 0.00000 0.00000 3.12060 D13 1.37323 0.00000 0.00000 0.00000 0.00000 1.37322 D14 -0.69022 0.00000 0.00000 0.00000 0.00000 -0.69022 D15 -0.60073 0.00000 -0.00001 0.00000 -0.00001 -0.60074 D16 -2.07472 0.00000 0.00001 0.00000 0.00001 -2.07471 D17 -3.11958 0.00000 0.00000 0.00000 0.00000 -3.11958 D18 1.09601 0.00000 0.00000 0.00000 0.00000 1.09601 D19 -1.05551 0.00000 0.00000 0.00000 0.00000 -1.05551 D20 3.13304 0.00000 0.00000 0.00000 0.00000 3.13304 D21 -1.05951 0.00000 0.00000 0.00000 0.00000 -1.05951 D22 1.04070 0.00000 0.00000 0.00000 0.00000 1.04069 D23 -1.09058 0.00000 0.00000 0.00000 0.00000 -1.09058 D24 1.00006 0.00000 0.00000 0.00000 0.00000 1.00006 D25 3.10027 0.00000 0.00000 0.00000 0.00000 3.10027 D26 1.08620 0.00000 0.00000 0.00000 0.00000 1.08620 D27 -3.10635 0.00000 0.00000 0.00000 0.00000 -3.10635 D28 -1.00614 0.00000 0.00000 0.00000 0.00000 -1.00614 D29 -1.10457 0.00000 0.00000 0.00000 0.00000 -1.10457 D30 1.00205 0.00000 0.00000 0.00000 0.00000 1.00205 D31 3.08888 0.00000 0.00000 0.00000 0.00000 3.08888 D32 -3.07882 0.00000 0.00000 0.00000 0.00000 -3.07882 D33 -0.97221 0.00000 0.00000 0.00000 0.00000 -0.97221 D34 1.11462 0.00000 0.00000 0.00000 0.00000 1.11462 D35 1.03013 0.00000 0.00000 0.00000 0.00000 1.03013 D36 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D37 -1.05961 0.00000 0.00000 0.00000 0.00000 -1.05961 D38 -0.96953 0.00000 0.00000 0.00000 0.00000 -0.96953 D39 1.12526 0.00000 0.00000 0.00000 0.00000 1.12526 D40 -3.06201 0.00000 0.00000 0.00000 0.00000 -3.06201 D41 0.99892 0.00000 0.00000 0.00000 0.00000 0.99892 D42 3.09371 0.00000 0.00000 0.00000 0.00000 3.09371 D43 -1.09356 0.00000 0.00000 0.00000 0.00000 -1.09356 D44 -3.11084 0.00000 0.00000 0.00000 0.00000 -3.11084 D45 -1.01605 0.00000 0.00000 0.00000 0.00000 -1.01605 D46 1.07987 0.00000 0.00000 0.00000 0.00000 1.07987 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-6.965109D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.296781 1.314771 -0.246311 2 1 0 -2.011410 1.754913 -1.198914 3 1 0 -3.222948 1.780312 0.104004 4 1 0 -1.504242 1.487599 0.488237 5 8 0 -2.485631 -0.067494 -0.453814 6 6 0 -2.832797 -0.734557 0.744369 7 1 0 -2.967398 -1.786230 0.505199 8 1 0 -2.033843 -0.631576 1.483650 9 1 0 -3.764593 -0.329987 1.149592 10 1 0 -0.908665 -0.933884 -0.834449 11 8 0 -0.050080 -1.351033 -0.635221 12 8 0 0.377150 -0.527008 0.446244 13 6 0 1.603005 0.125453 0.082428 14 6 0 1.935418 0.925630 1.332335 15 1 0 2.867512 1.469914 1.184412 16 1 0 1.143677 1.643329 1.548174 17 1 0 2.049190 0.261618 2.188296 18 6 0 1.383070 1.042078 -1.112449 19 1 0 1.084067 0.465854 -1.986033 20 1 0 0.609049 1.776867 -0.888872 21 1 0 2.304814 1.573804 -1.348942 22 6 0 2.675030 -0.915624 -0.205138 23 1 0 2.791602 -1.577681 0.652426 24 1 0 2.401654 -1.512541 -1.072670 25 1 0 3.628568 -0.425496 -0.403090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087481 0.000000 3 H 1.094182 1.779344 0.000000 4 H 1.094325 1.781897 1.785291 0.000000 5 O 1.410453 2.025149 2.066201 2.066131 0.000000 6 C 2.338483 3.263202 2.624281 2.601661 1.414616 7 H 3.260475 4.044454 3.598122 3.585954 2.026291 8 H 2.617282 3.590540 3.022349 2.400463 2.067864 9 H 2.609261 3.596657 2.416607 2.974928 2.067742 10 H 2.707253 2.928909 3.688286 2.822727 1.839112 11 O 3.507909 3.716378 4.518724 3.381505 2.759037 12 O 3.319892 3.690383 4.289704 2.756818 3.035913 13 C 4.090339 4.166649 5.101847 3.416885 4.128162 14 C 4.533769 4.761553 5.371035 3.586025 4.870554 15 H 5.361059 5.437403 6.193330 4.426874 5.805476 16 H 3.894211 4.184916 4.601284 2.856431 4.484055 17 H 5.091552 5.494688 5.869084 4.125544 5.258674 18 C 3.790232 3.469597 4.820804 3.331255 4.078210 19 H 3.895822 3.444301 4.964518 3.723617 3.921084 20 H 3.011688 2.638828 3.958537 2.538919 3.628772 21 H 4.738941 4.322626 5.719253 4.229843 5.142322 22 C 5.449335 5.484713 6.492286 4.870582 5.235798 23 H 5.921625 6.132093 6.910260 5.279884 5.599430 24 H 5.545435 5.492479 6.622959 5.166556 5.133877 25 H 6.177610 6.098923 7.215677 5.549787 6.124880 6 7 8 9 10 6 C 0.000000 7 H 1.086893 0.000000 8 H 1.093374 1.778234 0.000000 9 H 1.093676 1.780845 1.788308 0.000000 10 H 2.496934 2.599910 2.594416 3.529509 0.000000 11 O 3.166516 3.162388 2.990409 4.245668 0.975128 12 O 3.230435 3.574229 2.626791 4.205657 1.859850 13 C 4.566631 4.972107 3.970287 5.491573 2.875994 14 C 5.083089 5.663563 4.266477 5.839529 4.030082 15 H 6.127549 6.716397 5.341263 6.872094 4.910556 16 H 4.702424 5.454412 3.908452 5.305089 4.065837 17 H 5.187589 5.673857 4.238571 5.935401 4.394897 18 C 4.937382 5.435318 4.606098 5.787731 3.038710 19 H 4.923201 5.262365 4.792120 5.828809 2.693770 20 H 4.563007 5.237372 4.291193 5.265256 3.107184 21 H 6.008787 6.521034 5.631272 6.834091 4.108485 22 C 5.592003 5.753219 5.010606 6.606588 3.638576 23 H 5.687985 5.764655 4.987080 6.692355 4.039462 24 H 5.595208 5.602793 5.194661 6.660292 3.368947 25 H 6.569734 6.795833 5.972031 7.555049 4.585958 11 12 13 14 15 11 O 0.000000 12 O 1.425169 0.000000 13 C 2.329747 1.435544 0.000000 14 C 3.605090 2.307275 1.520872 0.000000 15 H 4.447601 3.276354 2.149633 1.089461 0.000000 16 H 3.893389 2.551897 2.159477 1.090198 1.770311 17 H 3.870378 2.540157 2.156919 1.089277 1.771274 18 C 2.829956 2.429698 1.521940 2.509107 2.768065 19 H 2.532206 2.720566 2.159560 3.456553 3.773663 20 H 3.206642 2.672855 2.158365 2.723531 3.081133 21 H 3.822250 3.369272 2.153852 2.783133 2.597173 22 C 2.792987 2.419829 1.521767 2.510193 2.767434 23 H 3.128028 2.641212 2.153678 2.731647 3.094609 24 H 2.495685 2.716061 2.157572 3.456314 3.769149 25 H 3.800388 3.362051 2.154571 2.775608 2.586880 16 17 18 19 20 16 H 0.000000 17 H 1.771676 0.000000 18 C 2.738198 3.456551 0.000000 19 H 3.725670 4.289312 1.088387 0.000000 20 H 2.498570 3.720074 1.090418 1.774305 0.000000 21 H 3.121915 3.781432 1.090079 1.767387 1.768761 22 C 3.459391 2.739726 2.514949 2.758846 3.461976 23 H 3.727321 2.508603 3.458595 3.748757 4.288605 24 H 4.290786 3.729044 2.750486 2.546432 3.750656 25 H 3.776526 3.111565 2.774748 3.126451 3.768804 21 22 23 24 25 21 H 0.000000 22 C 2.764525 0.000000 23 H 3.764876 1.089644 0.000000 24 H 3.100198 1.087960 1.769819 0.000000 25 H 2.577627 1.090250 1.772612 1.770684 0.000000 Stoichiometry C6H16O3 Framework group C1[X(C6H16O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.296773 1.314801 -0.246312 2 1 0 -2.011399 1.754941 -1.198915 3 1 0 -3.222937 1.780349 0.104003 4 1 0 -1.504234 1.487624 0.488236 5 8 0 -2.485634 -0.067462 -0.453815 6 6 0 -2.832805 -0.734522 0.744368 7 1 0 -2.967415 -1.786194 0.505197 8 1 0 -2.033851 -0.631547 1.483648 9 1 0 -3.764599 -0.329945 1.149590 10 1 0 -0.908676 -0.933864 -0.834450 11 8 0 -0.050094 -1.351020 -0.635222 12 8 0 0.377143 -0.526999 0.446242 13 6 0 1.603003 0.125453 0.082427 14 6 0 1.935422 0.925628 1.332334 15 1 0 2.867521 1.469904 1.184411 16 1 0 1.143687 1.643333 1.548173 17 1 0 2.049189 0.261615 2.188294 18 6 0 1.383075 1.042080 -1.112450 19 1 0 1.084068 0.465859 -1.986034 20 1 0 0.609060 1.776875 -0.888874 21 1 0 2.304823 1.573799 -1.348944 22 6 0 2.675020 -0.915632 -0.205139 23 1 0 2.791587 -1.577690 0.652425 24 1 0 2.401639 -1.512547 -1.072671 25 1 0 3.628561 -0.425512 -0.403091 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4833929 0.8175391 0.7641150 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 895 symmetry adapted cartesian basis functions of A symmetry. There are 782 symmetry adapted basis functions of A symmetry. 782 basis functions, 1080 primitive gaussians, 895 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 526.7665217403 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 782 RedAO= T EigKep= 1.89D-06 NBF= 782 NBsUse= 782 1.00D-06 EigRej= -1.00D+00 NBFU= 782 Initial guess from the checkpoint file: "dma-dme-conf1-default-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -463.816103499 A.U. after 2 cycles NFock= 2 Conv=0.65D-08 -V/T= 2.0054 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 782 NBasis= 782 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 782 NOA= 38 NOB= 38 NVA= 744 NVB= 744 **** Warning!!: The largest alpha MO coefficient is 0.13144833D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 26 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 3.62D-14 1.28D-09 XBig12= 3.97D+01 7.30D-01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 3.62D-14 1.28D-09 XBig12= 3.58D+00 1.79D-01. 75 vectors produced by pass 2 Test12= 3.62D-14 1.28D-09 XBig12= 7.95D-02 2.15D-02. 75 vectors produced by pass 3 Test12= 3.62D-14 1.28D-09 XBig12= 7.54D-04 2.84D-03. 75 vectors produced by pass 4 Test12= 3.62D-14 1.28D-09 XBig12= 4.95D-06 2.06D-04. 75 vectors produced by pass 5 Test12= 3.62D-14 1.28D-09 XBig12= 2.33D-08 1.14D-05. 57 vectors produced by pass 6 Test12= 3.62D-14 1.28D-09 XBig12= 1.05D-10 7.81D-07. 3 vectors produced by pass 7 Test12= 3.62D-14 1.28D-09 XBig12= 4.24D-13 4.41D-08. 3 vectors produced by pass 8 Test12= 3.62D-14 1.28D-09 XBig12= 7.94D-15 7.18D-09. 3 vectors produced by pass 9 Test12= 3.62D-14 1.28D-09 XBig12= 3.32D-15 3.81D-09. 3 vectors produced by pass 10 Test12= 3.62D-14 1.28D-09 XBig12= 1.51D-14 8.46D-09. 3 vectors produced by pass 11 Test12= 3.62D-14 1.28D-09 XBig12= 1.73D-15 3.10D-09. 3 vectors produced by pass 12 Test12= 3.62D-14 1.28D-09 XBig12= 9.19D-15 7.33D-09. 3 vectors produced by pass 13 Test12= 3.62D-14 1.28D-09 XBig12= 9.20D-16 2.16D-09. 3 vectors produced by pass 14 Test12= 3.62D-14 1.28D-09 XBig12= 5.16D-15 3.88D-09. 3 vectors produced by pass 15 Test12= 3.62D-14 1.28D-09 XBig12= 1.80D-14 1.01D-08. 3 vectors produced by pass 16 Test12= 3.62D-14 1.28D-09 XBig12= 2.28D-15 3.30D-09. 3 vectors produced by pass 17 Test12= 3.62D-14 1.28D-09 XBig12= 4.54D-15 4.84D-09. 1 vectors produced by pass 18 Test12= 3.62D-14 1.28D-09 XBig12= 3.83D-16 1.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 541 with 78 vectors. Isotropic polarizability for W= 0.000000 93.78 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. Calling FoFJK, ICntrl= 100127 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 0.000000307 0.000000753 -0.000000201 2 1 0.000000621 0.000000825 -0.000000029 3 1 0.000000361 0.000000681 -0.000000289 4 1 0.000000153 0.000000228 -0.000000010 5 8 0.000000072 0.000000622 -0.000000690 6 6 -0.000000399 0.000000357 -0.000000915 7 1 -0.000000519 0.000000548 -0.000001344 8 1 -0.000000523 0.000000021 -0.000000835 9 1 -0.000000313 0.000000441 -0.000001137 10 1 -0.000000187 0.000000386 -0.000000670 11 8 0.000000023 0.000000561 -0.000000553 12 8 -0.000000140 -0.000000307 -0.000000120 13 6 -0.000000225 -0.000000265 0.000000378 14 6 -0.000000257 -0.000000800 0.000000769 15 1 0.000000004 -0.000000962 0.000001094 16 1 0.000000016 -0.000000780 0.000000705 17 1 -0.000000534 -0.000001091 0.000000413 18 6 0.000000439 0.000000155 0.000000631 19 1 0.000000543 0.000000440 0.000000294 20 1 0.000000563 0.000000214 0.000000631 21 1 0.000000679 0.000000014 0.000000980 22 6 -0.000000080 -0.000000526 0.000000254 23 1 -0.000000530 -0.000000798 0.000000068 24 1 -0.000000099 -0.000000140 -0.000000067 25 1 0.000000027 -0.000000577 0.000000644 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001344 RMS 0.000000550 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000000765 RMS 0.000000105 Search for a local minimum. Step number 4 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. DE= -8.41D-11 DEPred=-6.97D-12 R= 1.21D+01 Trust test= 1.21D+01 RLast= 1.39D-05 DXMaxT set to 1.50D-01 ITU= 0 -1 0 0 Eigenvalues --- 0.00096 0.00124 0.00222 0.00271 0.00287 Eigenvalues --- 0.00298 0.00659 0.00979 0.01321 0.01548 Eigenvalues --- 0.03236 0.03830 0.04156 0.04375 0.04407 Eigenvalues --- 0.04458 0.04533 0.04574 0.04606 0.05622 Eigenvalues --- 0.06327 0.06367 0.06443 0.06478 0.06630 Eigenvalues --- 0.07368 0.12030 0.12054 0.12325 0.12621 Eigenvalues --- 0.12731 0.12960 0.13895 0.14047 0.14421 Eigenvalues --- 0.14772 0.14979 0.15844 0.17916 0.18264 Eigenvalues --- 0.18492 0.18616 0.19218 0.20308 0.23517 Eigenvalues --- 0.27369 0.28950 0.29745 0.32214 0.32954 Eigenvalues --- 0.33127 0.33262 0.33550 0.34154 0.34230 Eigenvalues --- 0.34309 0.34412 0.34513 0.34535 0.34835 Eigenvalues --- 0.35009 0.35022 0.35158 0.35323 0.36121 Eigenvalues --- 0.40034 0.41209 0.46787 0.49919 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-6.51103912D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.05120 0.21490 0.73294 0.00096 Iteration 1 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05504 0.00000 0.00000 0.00000 0.00000 2.05504 R2 2.06770 0.00000 0.00000 0.00000 0.00000 2.06770 R3 2.06797 0.00000 0.00000 0.00000 0.00000 2.06797 R4 2.66537 0.00000 0.00000 0.00000 0.00000 2.66537 R5 2.67324 0.00000 0.00000 0.00000 0.00000 2.67324 R6 3.47542 0.00000 0.00000 0.00000 0.00000 3.47542 R7 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R8 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 R9 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R10 1.84272 0.00000 0.00000 0.00000 0.00000 1.84272 R11 2.69318 0.00000 0.00000 0.00000 0.00000 2.69318 R12 2.71279 0.00000 0.00000 0.00000 0.00000 2.71279 R13 2.87403 0.00000 0.00000 0.00000 0.00000 2.87403 R14 2.87605 0.00000 0.00000 0.00000 0.00000 2.87605 R15 2.87572 0.00000 0.00000 0.00000 0.00000 2.87572 R16 2.05878 0.00000 0.00000 0.00000 0.00000 2.05878 R17 2.06018 0.00000 0.00000 0.00000 0.00000 2.06018 R18 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R19 2.05675 0.00000 0.00000 0.00000 0.00000 2.05675 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.05995 0.00000 0.00000 0.00000 0.00000 2.05995 R22 2.05913 0.00000 0.00000 0.00000 0.00000 2.05913 R23 2.05595 0.00000 0.00000 0.00000 0.00000 2.05595 R24 2.06027 0.00000 0.00000 0.00000 0.00000 2.06027 A1 1.90749 0.00000 0.00000 0.00000 0.00000 1.90749 A2 1.91136 0.00000 0.00000 0.00000 0.00000 1.91136 A3 1.87854 0.00000 0.00000 0.00000 0.00000 1.87854 A4 1.90808 0.00000 0.00000 0.00000 0.00000 1.90808 A5 1.92915 0.00000 0.00000 0.00000 0.00000 1.92915 A6 1.92890 0.00000 0.00000 0.00000 0.00000 1.92890 A7 1.95021 0.00000 0.00000 0.00000 0.00000 1.95021 A8 1.95769 0.00000 0.00000 0.00000 0.00000 1.95769 A9 1.73513 0.00000 0.00000 0.00000 0.00000 1.73513 A10 1.87578 0.00000 0.00000 0.00000 0.00000 1.87578 A11 1.92725 0.00000 0.00000 0.00000 0.00000 1.92725 A12 1.92675 0.00000 0.00000 0.00000 0.00000 1.92675 A13 1.90754 0.00000 0.00000 0.00000 0.00000 1.90754 A14 1.91129 0.00000 0.00000 0.00000 0.00000 1.91129 A15 1.91474 0.00000 0.00000 0.00000 0.00000 1.91474 A16 2.72438 0.00000 0.00000 0.00000 0.00000 2.72438 A17 1.74329 0.00000 0.00000 0.00000 0.00000 1.74329 A18 1.90336 0.00000 0.00000 0.00000 0.00000 1.90336 A19 1.79004 0.00000 0.00000 0.00000 0.00000 1.79004 A20 1.92763 0.00000 0.00000 0.00000 0.00000 1.92763 A21 1.91613 0.00000 0.00000 0.00000 0.00000 1.91613 A22 1.93899 0.00000 0.00000 0.00000 0.00000 1.93899 A23 1.94042 0.00000 0.00000 0.00000 0.00000 1.94042 A24 1.94494 0.00000 0.00000 0.00000 0.00000 1.94494 A25 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A26 1.92873 0.00000 0.00000 0.00000 0.00000 1.92873 A27 1.92614 0.00000 0.00000 0.00000 0.00000 1.92614 A28 1.89581 0.00000 0.00000 0.00000 0.00000 1.89581 A29 1.89851 0.00000 0.00000 0.00000 0.00000 1.89851 A30 1.89820 0.00000 0.00000 0.00000 0.00000 1.89820 A31 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A32 1.92565 0.00000 0.00000 0.00000 0.00000 1.92565 A33 1.91975 0.00000 0.00000 0.00000 0.00000 1.91975 A34 1.90321 0.00000 0.00000 0.00000 0.00000 1.90321 A35 1.89274 0.00000 0.00000 0.00000 0.00000 1.89274 A36 1.89231 0.00000 0.00000 0.00000 0.00000 1.89231 A37 1.92017 0.00000 0.00000 0.00000 0.00000 1.92017 A38 1.92732 0.00000 0.00000 0.00000 0.00000 1.92732 A39 1.92078 0.00000 0.00000 0.00000 0.00000 1.92078 A40 1.89767 0.00000 0.00000 0.00000 0.00000 1.89767 A41 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A42 1.89826 0.00000 0.00000 0.00000 0.00000 1.89826 D1 3.11884 0.00000 0.00000 0.00000 0.00000 3.11884 D2 1.18766 0.00000 0.00000 0.00000 0.00000 1.18766 D3 -1.08237 0.00000 0.00000 0.00000 0.00000 -1.08237 D4 -3.01354 0.00000 0.00000 0.00000 0.00000 -3.01354 D5 1.03231 0.00000 0.00000 0.00000 0.00000 1.03231 D6 -0.89886 0.00000 0.00000 0.00000 0.00000 -0.89886 D7 3.13510 0.00000 0.00000 0.00000 0.00000 3.13510 D8 -1.06880 0.00000 0.00000 0.00000 0.00000 -1.06880 D9 1.05157 0.00000 0.00000 0.00000 0.00000 1.05157 D10 -1.07906 0.00000 0.00000 0.00000 0.00000 -1.07906 D11 1.00023 0.00000 0.00000 0.00000 0.00000 1.00023 D12 3.12060 0.00000 0.00000 0.00000 0.00000 3.12060 D13 1.37322 0.00000 0.00000 0.00000 0.00000 1.37322 D14 -0.69022 0.00000 0.00000 0.00000 0.00000 -0.69022 D15 -0.60074 0.00000 0.00000 0.00000 0.00000 -0.60073 D16 -2.07471 0.00000 0.00000 0.00000 0.00000 -2.07471 D17 -3.11958 0.00000 0.00000 0.00000 0.00000 -3.11958 D18 1.09601 0.00000 0.00000 0.00000 0.00000 1.09601 D19 -1.05551 0.00000 0.00000 0.00000 0.00000 -1.05551 D20 3.13304 0.00000 0.00000 0.00000 0.00000 3.13304 D21 -1.05951 0.00000 0.00000 0.00000 0.00000 -1.05951 D22 1.04069 0.00000 0.00000 0.00000 0.00000 1.04069 D23 -1.09058 0.00000 0.00000 0.00000 0.00000 -1.09058 D24 1.00006 0.00000 0.00000 0.00000 0.00000 1.00006 D25 3.10027 0.00000 0.00000 0.00000 0.00000 3.10027 D26 1.08620 0.00000 0.00000 0.00000 0.00000 1.08620 D27 -3.10635 0.00000 0.00000 0.00000 0.00000 -3.10635 D28 -1.00614 0.00000 0.00000 0.00000 0.00000 -1.00614 D29 -1.10457 0.00000 0.00000 0.00000 0.00000 -1.10457 D30 1.00205 0.00000 0.00000 0.00000 0.00000 1.00205 D31 3.08888 0.00000 0.00000 0.00000 0.00000 3.08888 D32 -3.07882 0.00000 0.00000 0.00000 0.00000 -3.07882 D33 -0.97221 0.00000 0.00000 0.00000 0.00000 -0.97221 D34 1.11462 0.00000 0.00000 0.00000 0.00000 1.11462 D35 1.03013 0.00000 0.00000 0.00000 0.00000 1.03013 D36 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D37 -1.05961 0.00000 0.00000 0.00000 0.00000 -1.05961 D38 -0.96953 0.00000 0.00000 0.00000 0.00000 -0.96953 D39 1.12526 0.00000 0.00000 0.00000 0.00000 1.12526 D40 -3.06201 0.00000 0.00000 0.00000 0.00000 -3.06201 D41 0.99892 0.00000 0.00000 0.00000 0.00000 0.99892 D42 3.09371 0.00000 0.00000 0.00000 0.00000 3.09371 D43 -1.09356 0.00000 0.00000 0.00000 0.00000 -1.09356 D44 -3.11084 0.00000 0.00000 0.00000 0.00000 -3.11084 D45 -1.01605 0.00000 0.00000 0.00000 0.00000 -1.01605 D46 1.07987 0.00000 0.00000 0.00000 0.00000 1.07987 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000004 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.415735D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0875 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0942 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0943 -DE/DX = 0.0 ! ! R4 R(1,5) 1.4105 -DE/DX = 0.0 ! ! R5 R(5,6) 1.4146 -DE/DX = 0.0 ! ! R6 R(5,10) 1.8391 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0869 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0934 -DE/DX = 0.0 ! ! R9 R(6,9) 1.0937 -DE/DX = 0.0 ! ! R10 R(10,11) 0.9751 -DE/DX = 0.0 ! ! R11 R(11,12) 1.4252 -DE/DX = 0.0 ! ! R12 R(12,13) 1.4355 -DE/DX = 0.0 ! ! R13 R(13,14) 1.5209 -DE/DX = 0.0 ! ! R14 R(13,18) 1.5219 -DE/DX = 0.0 ! ! R15 R(13,22) 1.5218 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0895 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0902 -DE/DX = 0.0 ! ! R18 R(14,17) 1.0893 -DE/DX = 0.0 ! ! R19 R(18,19) 1.0884 -DE/DX = 0.0 ! ! R20 R(18,20) 1.0904 -DE/DX = 0.0 ! ! R21 R(18,21) 1.0901 -DE/DX = 0.0 ! ! R22 R(22,23) 1.0896 -DE/DX = 0.0 ! ! R23 R(22,24) 1.088 -DE/DX = 0.0 ! ! R24 R(22,25) 1.0902 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.2912 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.5126 -DE/DX = 0.0 ! ! A3 A(2,1,5) 107.6325 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.3247 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.5322 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.5176 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.7388 -DE/DX = 0.0 ! ! A8 A(1,5,10) 112.1676 -DE/DX = 0.0 ! ! A9 A(6,5,10) 99.4154 -DE/DX = 0.0 ! ! A10 A(5,6,7) 107.4744 -DE/DX = 0.0 ! ! A11 A(5,6,8) 110.4234 -DE/DX = 0.0 ! ! A12 A(5,6,9) 110.3944 -DE/DX = 0.0 ! ! A13 A(7,6,8) 109.2939 -DE/DX = 0.0 ! ! A14 A(7,6,9) 109.5088 -DE/DX = 0.0 ! ! A15 A(8,6,9) 109.7065 -DE/DX = 0.0 ! ! A16 A(5,10,11) 156.0956 -DE/DX = 0.0 ! ! A17 A(10,11,12) 99.8831 -DE/DX = 0.0 ! ! A18 A(11,12,13) 109.0544 -DE/DX = 0.0 ! ! A19 A(12,13,14) 102.5616 -DE/DX = 0.0 ! ! A20 A(12,13,18) 110.4449 -DE/DX = 0.0 ! ! A21 A(12,13,22) 109.7864 -DE/DX = 0.0 ! ! A22 A(14,13,18) 111.0962 -DE/DX = 0.0 ! ! A23 A(14,13,22) 111.178 -DE/DX = 0.0 ! ! A24 A(18,13,22) 111.4366 -DE/DX = 0.0 ! ! A25 A(13,14,15) 109.7709 -DE/DX = 0.0 ! ! A26 A(13,14,16) 110.508 -DE/DX = 0.0 ! ! A27 A(13,14,17) 110.3595 -DE/DX = 0.0 ! ! A28 A(15,14,16) 108.6222 -DE/DX = 0.0 ! ! A29 A(15,14,17) 108.7766 -DE/DX = 0.0 ! ! A30 A(16,14,17) 108.7587 -DE/DX = 0.0 ! ! A31 A(13,18,19) 110.5481 -DE/DX = 0.0 ! ! A32 A(13,18,20) 110.3315 -DE/DX = 0.0 ! ! A33 A(13,18,21) 109.9936 -DE/DX = 0.0 ! ! A34 A(19,18,20) 109.0459 -DE/DX = 0.0 ! ! A35 A(19,18,21) 108.4461 -DE/DX = 0.0 ! ! A36 A(20,18,21) 108.4215 -DE/DX = 0.0 ! ! A37 A(13,22,23) 110.0177 -DE/DX = 0.0 ! ! A38 A(13,22,24) 110.4273 -DE/DX = 0.0 ! ! A39 A(13,22,25) 110.0527 -DE/DX = 0.0 ! ! A40 A(23,22,24) 108.7284 -DE/DX = 0.0 ! ! A41 A(23,22,25) 108.8125 -DE/DX = 0.0 ! ! A42 A(24,22,25) 108.762 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 178.6962 -DE/DX = 0.0 ! ! D2 D(2,1,5,10) 68.048 -DE/DX = 0.0 ! ! D3 D(3,1,5,6) -62.015 -DE/DX = 0.0 ! ! D4 D(3,1,5,10) -172.6632 -DE/DX = 0.0 ! ! D5 D(4,1,5,6) 59.1472 -DE/DX = 0.0 ! ! D6 D(4,1,5,10) -51.501 -DE/DX = 0.0 ! ! D7 D(1,5,6,7) 179.6281 -DE/DX = 0.0 ! ! D8 D(1,5,6,8) -61.2377 -DE/DX = 0.0 ! ! D9 D(1,5,6,9) 60.2504 -DE/DX = 0.0 ! ! D10 D(10,5,6,7) -61.8254 -DE/DX = 0.0 ! ! D11 D(10,5,6,8) 57.3088 -DE/DX = 0.0 ! ! D12 D(10,5,6,9) 178.797 -DE/DX = 0.0 ! ! D13 D(1,5,10,11) 78.6799 -DE/DX = 0.0 ! ! D14 D(6,5,10,11) -39.5468 -DE/DX = 0.0 ! ! D15 D(5,10,11,12) -34.4196 -DE/DX = 0.0 ! ! D16 D(10,11,12,13) -118.8721 -DE/DX = 0.0 ! ! D17 D(11,12,13,14) -178.7387 -DE/DX = 0.0 ! ! D18 D(11,12,13,18) 62.7965 -DE/DX = 0.0 ! ! D19 D(11,12,13,22) -60.4762 -DE/DX = 0.0 ! ! D20 D(12,13,14,15) 179.5098 -DE/DX = 0.0 ! ! D21 D(12,13,14,16) -60.7057 -DE/DX = 0.0 ! ! D22 D(12,13,14,17) 59.6274 -DE/DX = 0.0 ! ! D23 D(18,13,14,15) -62.4855 -DE/DX = 0.0 ! ! D24 D(18,13,14,16) 57.2991 -DE/DX = 0.0 ! ! D25 D(18,13,14,17) 177.6322 -DE/DX = 0.0 ! ! D26 D(22,13,14,15) 62.2346 -DE/DX = 0.0 ! ! D27 D(22,13,14,16) -177.9809 -DE/DX = 0.0 ! ! D28 D(22,13,14,17) -57.6478 -DE/DX = 0.0 ! ! D29 D(12,13,18,19) -63.287 -DE/DX = 0.0 ! ! D30 D(12,13,18,20) 57.4131 -DE/DX = 0.0 ! ! D31 D(12,13,18,21) 176.9796 -DE/DX = 0.0 ! ! D32 D(14,13,18,19) -176.4035 -DE/DX = 0.0 ! ! D33 D(14,13,18,20) -55.7034 -DE/DX = 0.0 ! ! D34 D(14,13,18,21) 63.863 -DE/DX = 0.0 ! ! D35 D(22,13,18,19) 59.0223 -DE/DX = 0.0 ! ! D36 D(22,13,18,20) 179.7224 -DE/DX = 0.0 ! ! D37 D(22,13,18,21) -60.7111 -DE/DX = 0.0 ! ! D38 D(12,13,22,23) -55.5502 -DE/DX = 0.0 ! ! D39 D(12,13,22,24) 64.4727 -DE/DX = 0.0 ! ! D40 D(12,13,22,25) -175.4402 -DE/DX = 0.0 ! ! D41 D(14,13,22,23) 57.2337 -DE/DX = 0.0 ! ! D42 D(14,13,22,24) 177.2566 -DE/DX = 0.0 ! ! D43 D(14,13,22,25) -62.6563 -DE/DX = 0.0 ! ! D44 D(18,13,22,23) -178.2381 -DE/DX = 0.0 ! ! D45 D(18,13,22,24) -58.2152 -DE/DX = 0.0 ! ! D46 D(18,13,22,25) 61.8719 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.296781 1.314771 -0.246311 2 1 0 -2.011410 1.754913 -1.198914 3 1 0 -3.222948 1.780312 0.104004 4 1 0 -1.504242 1.487599 0.488237 5 8 0 -2.485631 -0.067494 -0.453814 6 6 0 -2.832797 -0.734557 0.744369 7 1 0 -2.967398 -1.786230 0.505199 8 1 0 -2.033843 -0.631576 1.483650 9 1 0 -3.764593 -0.329987 1.149592 10 1 0 -0.908665 -0.933884 -0.834449 11 8 0 -0.050080 -1.351033 -0.635221 12 8 0 0.377150 -0.527008 0.446244 13 6 0 1.603005 0.125453 0.082428 14 6 0 1.935418 0.925630 1.332335 15 1 0 2.867512 1.469914 1.184412 16 1 0 1.143677 1.643329 1.548174 17 1 0 2.049190 0.261618 2.188296 18 6 0 1.383070 1.042078 -1.112449 19 1 0 1.084067 0.465854 -1.986033 20 1 0 0.609049 1.776867 -0.888872 21 1 0 2.304814 1.573804 -1.348942 22 6 0 2.675030 -0.915624 -0.205138 23 1 0 2.791602 -1.577681 0.652426 24 1 0 2.401654 -1.512541 -1.072670 25 1 0 3.628568 -0.425496 -0.403090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087481 0.000000 3 H 1.094182 1.779344 0.000000 4 H 1.094325 1.781897 1.785291 0.000000 5 O 1.410453 2.025149 2.066201 2.066131 0.000000 6 C 2.338483 3.263202 2.624281 2.601661 1.414616 7 H 3.260475 4.044454 3.598122 3.585954 2.026291 8 H 2.617282 3.590540 3.022349 2.400463 2.067864 9 H 2.609261 3.596657 2.416607 2.974928 2.067742 10 H 2.707253 2.928909 3.688286 2.822727 1.839112 11 O 3.507909 3.716378 4.518724 3.381505 2.759037 12 O 3.319892 3.690383 4.289704 2.756818 3.035913 13 C 4.090339 4.166649 5.101847 3.416885 4.128162 14 C 4.533769 4.761553 5.371035 3.586025 4.870554 15 H 5.361059 5.437403 6.193330 4.426874 5.805476 16 H 3.894211 4.184916 4.601284 2.856431 4.484055 17 H 5.091552 5.494688 5.869084 4.125544 5.258674 18 C 3.790232 3.469597 4.820804 3.331255 4.078210 19 H 3.895822 3.444301 4.964518 3.723617 3.921084 20 H 3.011688 2.638828 3.958537 2.538919 3.628772 21 H 4.738941 4.322626 5.719253 4.229843 5.142322 22 C 5.449335 5.484713 6.492286 4.870582 5.235798 23 H 5.921625 6.132093 6.910260 5.279884 5.599430 24 H 5.545435 5.492479 6.622959 5.166556 5.133877 25 H 6.177610 6.098923 7.215677 5.549787 6.124880 6 7 8 9 10 6 C 0.000000 7 H 1.086893 0.000000 8 H 1.093374 1.778234 0.000000 9 H 1.093676 1.780845 1.788308 0.000000 10 H 2.496934 2.599910 2.594416 3.529509 0.000000 11 O 3.166516 3.162388 2.990409 4.245668 0.975128 12 O 3.230435 3.574229 2.626791 4.205657 1.859850 13 C 4.566631 4.972107 3.970287 5.491573 2.875994 14 C 5.083089 5.663563 4.266477 5.839529 4.030082 15 H 6.127549 6.716397 5.341263 6.872094 4.910556 16 H 4.702424 5.454412 3.908452 5.305089 4.065837 17 H 5.187589 5.673857 4.238571 5.935401 4.394897 18 C 4.937382 5.435318 4.606098 5.787731 3.038710 19 H 4.923201 5.262365 4.792120 5.828809 2.693770 20 H 4.563007 5.237372 4.291193 5.265256 3.107184 21 H 6.008787 6.521034 5.631272 6.834091 4.108485 22 C 5.592003 5.753219 5.010606 6.606588 3.638576 23 H 5.687985 5.764655 4.987080 6.692355 4.039462 24 H 5.595208 5.602793 5.194661 6.660292 3.368947 25 H 6.569734 6.795833 5.972031 7.555049 4.585958 11 12 13 14 15 11 O 0.000000 12 O 1.425169 0.000000 13 C 2.329747 1.435544 0.000000 14 C 3.605090 2.307275 1.520872 0.000000 15 H 4.447601 3.276354 2.149633 1.089461 0.000000 16 H 3.893389 2.551897 2.159477 1.090198 1.770311 17 H 3.870378 2.540157 2.156919 1.089277 1.771274 18 C 2.829956 2.429698 1.521940 2.509107 2.768065 19 H 2.532206 2.720566 2.159560 3.456553 3.773663 20 H 3.206642 2.672855 2.158365 2.723531 3.081133 21 H 3.822250 3.369272 2.153852 2.783133 2.597173 22 C 2.792987 2.419829 1.521767 2.510193 2.767434 23 H 3.128028 2.641212 2.153678 2.731647 3.094609 24 H 2.495685 2.716061 2.157572 3.456314 3.769149 25 H 3.800388 3.362051 2.154571 2.775608 2.586880 16 17 18 19 20 16 H 0.000000 17 H 1.771676 0.000000 18 C 2.738198 3.456551 0.000000 19 H 3.725670 4.289312 1.088387 0.000000 20 H 2.498570 3.720074 1.090418 1.774305 0.000000 21 H 3.121915 3.781432 1.090079 1.767387 1.768761 22 C 3.459391 2.739726 2.514949 2.758846 3.461976 23 H 3.727321 2.508603 3.458595 3.748757 4.288605 24 H 4.290786 3.729044 2.750486 2.546432 3.750656 25 H 3.776526 3.111565 2.774748 3.126451 3.768804 21 22 23 24 25 21 H 0.000000 22 C 2.764525 0.000000 23 H 3.764876 1.089644 0.000000 24 H 3.100198 1.087960 1.769819 0.000000 25 H 2.577627 1.090250 1.772612 1.770684 0.000000 Stoichiometry C6H16O3 Framework group C1[X(C6H16O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.296773 1.314801 -0.246312 2 1 0 -2.011399 1.754941 -1.198915 3 1 0 -3.222937 1.780349 0.104003 4 1 0 -1.504234 1.487624 0.488236 5 8 0 -2.485634 -0.067462 -0.453815 6 6 0 -2.832805 -0.734522 0.744368 7 1 0 -2.967415 -1.786194 0.505197 8 1 0 -2.033851 -0.631547 1.483648 9 1 0 -3.764599 -0.329945 1.149590 10 1 0 -0.908676 -0.933864 -0.834450 11 8 0 -0.050094 -1.351020 -0.635222 12 8 0 0.377143 -0.526999 0.446242 13 6 0 1.603003 0.125453 0.082427 14 6 0 1.935422 0.925628 1.332334 15 1 0 2.867521 1.469904 1.184411 16 1 0 1.143687 1.643333 1.548173 17 1 0 2.049189 0.261615 2.188294 18 6 0 1.383075 1.042080 -1.112450 19 1 0 1.084068 0.465859 -1.986034 20 1 0 0.609060 1.776875 -0.888874 21 1 0 2.304823 1.573799 -1.348944 22 6 0 2.675020 -0.915632 -0.205139 23 1 0 2.791587 -1.577690 0.652425 24 1 0 2.401639 -1.512547 -1.072671 25 1 0 3.628561 -0.425512 -0.403091 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4833929 0.8175391 0.7641150 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.66901 -19.65474 -19.64600 -10.59307 -10.58578 Alpha occ. eigenvalues -- -10.58159 -10.52690 -10.52184 -10.51635 -1.24239 Alpha occ. eigenvalues -- -1.17585 -1.01793 -0.87789 -0.82774 -0.78593 Alpha occ. eigenvalues -- -0.78243 -0.73951 -0.64045 -0.60292 -0.56302 Alpha occ. eigenvalues -- -0.55811 -0.55641 -0.54898 -0.53653 -0.50754 Alpha occ. eigenvalues -- -0.48505 -0.46830 -0.45394 -0.45179 -0.44967 Alpha occ. eigenvalues -- -0.44045 -0.42885 -0.41308 -0.40670 -0.39080 Alpha occ. eigenvalues -- -0.36910 -0.34715 -0.32478 Alpha virt. eigenvalues -- -0.00741 0.00272 0.00684 0.00814 0.01968 Alpha virt. eigenvalues -- 0.02110 0.02491 0.02959 0.03000 0.04189 Alpha virt. eigenvalues -- 0.04355 0.04952 0.05014 0.05159 0.06115 Alpha virt. eigenvalues -- 0.06831 0.07056 0.07553 0.08786 0.08938 Alpha virt. eigenvalues -- 0.09059 0.09312 0.09407 0.09999 0.10156 Alpha virt. eigenvalues -- 0.10386 0.10464 0.10709 0.11022 0.11479 Alpha virt. eigenvalues -- 0.11632 0.12159 0.12426 0.12890 0.13289 Alpha virt. eigenvalues -- 0.13455 0.13754 0.13892 0.14399 0.14624 Alpha virt. eigenvalues -- 0.15394 0.15866 0.16309 0.16955 0.17770 Alpha virt. eigenvalues -- 0.18354 0.18643 0.18915 0.19346 0.20517 Alpha virt. eigenvalues -- 0.20562 0.21230 0.21924 0.22256 0.22619 Alpha virt. eigenvalues -- 0.22922 0.23578 0.23896 0.24237 0.24571 Alpha virt. eigenvalues -- 0.24965 0.25494 0.25747 0.26349 0.27226 Alpha virt. eigenvalues -- 0.27508 0.27684 0.28284 0.28406 0.28488 Alpha virt. eigenvalues -- 0.28973 0.29113 0.29571 0.29888 0.30110 Alpha virt. eigenvalues -- 0.30353 0.30598 0.30860 0.31665 0.32141 Alpha virt. eigenvalues -- 0.32329 0.32865 0.33242 0.33522 0.33826 Alpha virt. eigenvalues -- 0.33949 0.34262 0.34611 0.35047 0.35258 Alpha virt. eigenvalues -- 0.35821 0.36153 0.36477 0.36556 0.37010 Alpha virt. eigenvalues -- 0.37473 0.38181 0.38306 0.38939 0.39063 Alpha virt. eigenvalues -- 0.39515 0.40058 0.40177 0.40269 0.40994 Alpha virt. eigenvalues -- 0.41537 0.41779 0.42538 0.42773 0.43123 Alpha virt. eigenvalues -- 0.43572 0.44348 0.44590 0.44968 0.45289 Alpha virt. eigenvalues -- 0.45410 0.45964 0.46415 0.46955 0.47518 Alpha virt. eigenvalues -- 0.47641 0.47883 0.48887 0.49200 0.49661 Alpha virt. eigenvalues -- 0.50169 0.50701 0.50934 0.51094 0.51348 Alpha virt. eigenvalues -- 0.51880 0.52653 0.52804 0.53366 0.54559 Alpha virt. eigenvalues -- 0.54814 0.55059 0.55903 0.56011 0.56349 Alpha virt. eigenvalues -- 0.56887 0.57149 0.57566 0.58476 0.59463 Alpha virt. eigenvalues -- 0.59795 0.59968 0.60996 0.61573 0.62285 Alpha virt. eigenvalues -- 0.62854 0.63341 0.64411 0.65837 0.66402 Alpha virt. eigenvalues -- 0.67293 0.67699 0.68111 0.68593 0.68670 Alpha virt. eigenvalues -- 0.69045 0.69445 0.70576 0.71082 0.71675 Alpha virt. eigenvalues -- 0.72279 0.72560 0.73126 0.73648 0.73956 Alpha virt. eigenvalues -- 0.74456 0.74989 0.75113 0.75588 0.76406 Alpha virt. eigenvalues -- 0.77336 0.77580 0.78186 0.78402 0.79299 Alpha virt. eigenvalues -- 0.80073 0.80250 0.80974 0.81804 0.82226 Alpha virt. eigenvalues -- 0.82583 0.83170 0.84127 0.84463 0.84917 Alpha virt. eigenvalues -- 0.85589 0.86445 0.86745 0.86814 0.87050 Alpha virt. eigenvalues -- 0.87461 0.88182 0.88485 0.88869 0.89522 Alpha virt. eigenvalues -- 0.90026 0.90212 0.90490 0.91000 0.92134 Alpha virt. eigenvalues -- 0.92697 0.92874 0.93100 0.93634 0.94623 Alpha virt. eigenvalues -- 0.94762 0.95440 0.96330 0.96534 0.97016 Alpha virt. eigenvalues -- 0.97300 0.98558 0.99861 0.99935 1.00282 Alpha virt. eigenvalues -- 1.01256 1.02054 1.02120 1.02997 1.03320 Alpha virt. eigenvalues -- 1.04414 1.05256 1.05301 1.05616 1.06177 Alpha virt. eigenvalues -- 1.06801 1.07285 1.07901 1.09284 1.09589 Alpha virt. eigenvalues -- 1.10082 1.10183 1.10591 1.11266 1.11304 Alpha virt. eigenvalues -- 1.12067 1.13269 1.13519 1.13882 1.14536 Alpha virt. eigenvalues -- 1.15375 1.16064 1.16436 1.16867 1.17136 Alpha virt. eigenvalues -- 1.17396 1.17859 1.18528 1.19866 1.20398 Alpha virt. eigenvalues -- 1.20951 1.21910 1.22387 1.22825 1.23784 Alpha virt. eigenvalues -- 1.24369 1.24821 1.25629 1.26077 1.26794 Alpha virt. eigenvalues -- 1.28050 1.28955 1.29275 1.29880 1.30681 Alpha virt. eigenvalues -- 1.31788 1.32286 1.32455 1.33343 1.33518 Alpha virt. eigenvalues -- 1.34343 1.34959 1.35315 1.36562 1.36916 Alpha virt. eigenvalues -- 1.37907 1.38812 1.39587 1.39683 1.40011 Alpha virt. eigenvalues -- 1.40983 1.42119 1.42465 1.42920 1.43476 Alpha virt. eigenvalues -- 1.44135 1.44764 1.45728 1.46216 1.46894 Alpha virt. eigenvalues -- 1.47712 1.48392 1.49268 1.49518 1.50063 Alpha virt. eigenvalues -- 1.50359 1.50661 1.51359 1.51855 1.52512 Alpha virt. eigenvalues -- 1.52850 1.53495 1.54000 1.54946 1.55546 Alpha virt. eigenvalues -- 1.56084 1.56702 1.57077 1.58111 1.58159 Alpha virt. eigenvalues -- 1.58761 1.58923 1.59148 1.60220 1.60629 Alpha virt. eigenvalues -- 1.61267 1.61528 1.62032 1.62706 1.63319 Alpha virt. eigenvalues -- 1.64060 1.64423 1.65335 1.66921 1.67044 Alpha virt. eigenvalues -- 1.67542 1.67964 1.69610 1.70151 1.70721 Alpha virt. eigenvalues -- 1.71381 1.71666 1.72395 1.73250 1.74037 Alpha virt. eigenvalues -- 1.74575 1.75276 1.75877 1.76889 1.77826 Alpha virt. eigenvalues -- 1.78679 1.79037 1.80116 1.80607 1.81079 Alpha virt. eigenvalues -- 1.81991 1.82804 1.83619 1.84472 1.85114 Alpha virt. eigenvalues -- 1.86369 1.87401 1.87808 1.89056 1.89520 Alpha virt. eigenvalues -- 1.90459 1.90966 1.92115 1.92863 1.94071 Alpha virt. eigenvalues -- 1.94901 1.95269 1.95854 1.96852 1.97799 Alpha virt. eigenvalues -- 1.98820 1.99036 1.99319 2.01242 2.01554 Alpha virt. eigenvalues -- 2.01917 2.03298 2.03401 2.04239 2.05129 Alpha virt. eigenvalues -- 2.05817 2.06875 2.07013 2.07920 2.08265 Alpha virt. eigenvalues -- 2.09421 2.10577 2.11545 2.12314 2.12613 Alpha virt. eigenvalues -- 2.14357 2.15241 2.15635 2.17636 2.18120 Alpha virt. eigenvalues -- 2.18920 2.20528 2.21323 2.22014 2.23546 Alpha virt. eigenvalues -- 2.24963 2.26266 2.27729 2.28034 2.28757 Alpha virt. eigenvalues -- 2.32123 2.33050 2.33576 2.34026 2.36388 Alpha virt. eigenvalues -- 2.37215 2.37780 2.41160 2.42738 2.43587 Alpha virt. eigenvalues -- 2.45206 2.47117 2.48279 2.50336 2.52409 Alpha virt. eigenvalues -- 2.52479 2.53606 2.55574 2.56558 2.59099 Alpha virt. eigenvalues -- 2.60063 2.61164 2.62436 2.63485 2.64445 Alpha virt. eigenvalues -- 2.65190 2.70577 2.71374 2.72987 2.73650 Alpha virt. eigenvalues -- 2.77660 2.78000 2.80098 2.80834 2.83856 Alpha virt. eigenvalues -- 2.84286 2.86086 2.87588 2.90981 2.93431 Alpha virt. eigenvalues -- 2.95836 2.96975 2.97998 3.00993 3.02748 Alpha virt. eigenvalues -- 3.03474 3.04786 3.08349 3.08993 3.11105 Alpha virt. eigenvalues -- 3.13948 3.15801 3.15889 3.18406 3.19066 Alpha virt. eigenvalues -- 3.20150 3.22962 3.23101 3.23400 3.24781 Alpha virt. eigenvalues -- 3.25126 3.26544 3.27434 3.30691 3.31858 Alpha virt. eigenvalues -- 3.33050 3.33748 3.34409 3.36084 3.37219 Alpha virt. eigenvalues -- 3.38234 3.38347 3.39409 3.41775 3.42737 Alpha virt. eigenvalues -- 3.43671 3.44386 3.45388 3.46251 3.48562 Alpha virt. eigenvalues -- 3.48943 3.49166 3.50003 3.50876 3.50995 Alpha virt. eigenvalues -- 3.52216 3.52690 3.53384 3.53743 3.54736 Alpha virt. eigenvalues -- 3.56081 3.56689 3.57705 3.58608 3.58969 Alpha virt. eigenvalues -- 3.59452 3.60367 3.61194 3.61899 3.63108 Alpha virt. eigenvalues -- 3.63578 3.65165 3.66129 3.66800 3.67125 Alpha virt. eigenvalues -- 3.68406 3.69081 3.69648 3.70859 3.72237 Alpha virt. eigenvalues -- 3.72755 3.73649 3.74128 3.76206 3.77343 Alpha virt. eigenvalues -- 3.78114 3.79530 3.80222 3.80718 3.81687 Alpha virt. eigenvalues -- 3.82951 3.83949 3.85066 3.85829 3.86464 Alpha virt. eigenvalues -- 3.87227 3.87690 3.88224 3.89051 3.90559 Alpha virt. eigenvalues -- 3.91768 3.92465 3.92993 3.93832 3.94589 Alpha virt. eigenvalues -- 3.95206 3.96073 3.96302 3.97960 3.99513 Alpha virt. eigenvalues -- 4.00271 4.02009 4.02726 4.04622 4.04800 Alpha virt. eigenvalues -- 4.06530 4.07731 4.08327 4.09714 4.10314 Alpha virt. eigenvalues -- 4.10745 4.13155 4.14453 4.16363 4.16857 Alpha virt. eigenvalues -- 4.18005 4.18766 4.21158 4.21937 4.23754 Alpha virt. eigenvalues -- 4.26655 4.26958 4.27791 4.29326 4.30151 Alpha virt. eigenvalues -- 4.31291 4.31835 4.32776 4.33082 4.34785 Alpha virt. eigenvalues -- 4.37102 4.38154 4.38667 4.40183 4.41716 Alpha virt. eigenvalues -- 4.43578 4.45376 4.46726 4.47852 4.48541 Alpha virt. eigenvalues -- 4.49677 4.50740 4.50999 4.51927 4.53309 Alpha virt. eigenvalues -- 4.54534 4.54924 4.55644 4.55868 4.56964 Alpha virt. eigenvalues -- 4.57964 4.59059 4.61112 4.63508 4.63741 Alpha virt. eigenvalues -- 4.65486 4.66371 4.67199 4.69301 4.70720 Alpha virt. eigenvalues -- 4.71057 4.71819 4.73460 4.73796 4.74461 Alpha virt. eigenvalues -- 4.75876 4.76585 4.78287 4.79405 4.81894 Alpha virt. eigenvalues -- 4.83371 4.85212 4.87027 4.88766 4.89762 Alpha virt. eigenvalues -- 4.90192 4.91947 4.92323 4.93635 4.95218 Alpha virt. eigenvalues -- 4.95803 4.97190 4.97807 4.99000 4.99229 Alpha virt. eigenvalues -- 5.00072 5.00290 5.02931 5.03786 5.05789 Alpha virt. eigenvalues -- 5.06278 5.08451 5.09740 5.12450 5.13144 Alpha virt. eigenvalues -- 5.15301 5.16974 5.17593 5.18541 5.20369 Alpha virt. eigenvalues -- 5.22685 5.23704 5.24547 5.26860 5.27564 Alpha virt. eigenvalues -- 5.28594 5.30723 5.32316 5.33307 5.34417 Alpha virt. eigenvalues -- 5.35968 5.36838 5.37998 5.39232 5.42567 Alpha virt. eigenvalues -- 5.42832 5.45590 5.46604 5.50013 5.50106 Alpha virt. eigenvalues -- 5.50722 5.60746 5.66300 5.67496 5.67758 Alpha virt. eigenvalues -- 5.68629 5.69664 5.70342 5.71158 5.72053 Alpha virt. eigenvalues -- 5.74589 5.75111 5.78095 5.83408 5.84929 Alpha virt. eigenvalues -- 5.87323 5.90571 5.92367 5.93218 5.94264 Alpha virt. eigenvalues -- 5.97283 6.09546 6.19255 6.22175 6.25793 Alpha virt. eigenvalues -- 6.27417 6.34336 6.35275 6.37065 6.37826 Alpha virt. eigenvalues -- 6.40822 6.42267 6.44683 6.45146 6.50222 Alpha virt. eigenvalues -- 6.53713 6.55091 6.61978 6.63319 6.66940 Alpha virt. eigenvalues -- 6.70261 6.70631 6.75295 6.78255 6.84644 Alpha virt. eigenvalues -- 6.89130 6.92021 6.92843 6.95075 6.97082 Alpha virt. eigenvalues -- 6.99746 7.01122 7.06816 7.09618 7.14904 Alpha virt. eigenvalues -- 7.18033 7.20578 7.23552 7.24798 7.34612 Alpha virt. eigenvalues -- 7.36751 7.38203 7.50691 7.58582 7.71770 Alpha virt. eigenvalues -- 7.76602 7.82212 7.85583 8.16728 8.38875 Alpha virt. eigenvalues -- 15.34969 15.83973 16.22994 17.48369 17.56266 Alpha virt. eigenvalues -- 17.71809 17.91931 18.02945 19.47593 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.972843 0.351289 0.510657 0.114389 0.016829 0.025660 2 H 0.351289 0.318363 -0.012937 -0.009870 0.012860 0.002642 3 H 0.510657 -0.012937 0.429919 -0.051416 -0.070414 -0.005017 4 H 0.114389 -0.009870 -0.051416 0.409387 -0.001353 -0.033388 5 O 0.016829 0.012860 -0.070414 -0.001353 8.413971 0.045940 6 C 0.025660 0.002642 -0.005017 -0.033388 0.045940 5.848855 7 H 0.012146 0.002358 -0.000026 -0.004853 -0.007362 0.359561 8 H -0.006597 -0.004833 0.002953 -0.004887 -0.003196 0.272841 9 H -0.032810 0.003366 -0.007824 0.003736 -0.043428 0.446280 10 H 0.001785 0.007810 -0.000579 0.003795 -0.054245 0.010380 11 O 0.007413 0.000984 0.001662 0.009595 -0.080085 -0.013832 12 O -0.005166 -0.000035 -0.000347 -0.021323 0.000952 0.013876 13 C -0.001601 -0.007118 0.002655 0.010362 -0.017438 -0.005967 14 C -0.008931 0.003945 -0.001844 -0.007704 -0.002299 0.008351 15 H 0.000016 0.000056 0.000016 -0.000930 0.000340 -0.000005 16 H 0.004877 0.003865 -0.000130 -0.001369 -0.002346 0.002871 17 H -0.002303 0.000283 -0.000284 -0.002483 -0.001444 0.003013 18 C -0.016031 0.002177 -0.002708 -0.018056 0.019698 0.003092 19 H -0.001654 0.001550 -0.000045 -0.007938 0.000595 0.002959 20 H -0.009742 -0.015990 -0.001078 0.007627 0.014055 -0.003296 21 H 0.001430 0.003312 0.000109 -0.002784 -0.003737 0.000782 22 C 0.007983 0.001719 0.001291 0.001048 -0.006876 -0.005116 23 H 0.001008 -0.000073 0.000124 0.000297 0.000052 -0.000766 24 H 0.000395 0.000335 0.000030 -0.000169 -0.000335 -0.000523 25 H 0.000424 0.000052 0.000074 -0.000050 -0.000175 -0.000315 7 8 9 10 11 12 1 C 0.012146 -0.006597 -0.032810 0.001785 0.007413 -0.005166 2 H 0.002358 -0.004833 0.003366 0.007810 0.000984 -0.000035 3 H -0.000026 0.002953 -0.007824 -0.000579 0.001662 -0.000347 4 H -0.004853 -0.004887 0.003736 0.003795 0.009595 -0.021323 5 O -0.007362 -0.003196 -0.043428 -0.054245 -0.080085 0.000952 6 C 0.359561 0.272841 0.446280 0.010380 -0.013832 0.013876 7 H 0.281443 0.007574 -0.005502 -0.011165 0.019888 -0.002623 8 H 0.007574 0.283912 -0.003634 0.000675 0.005013 -0.015217 9 H -0.005502 -0.003634 0.374165 0.008983 -0.004082 0.006945 10 H -0.011165 0.000675 0.008983 0.544337 0.061803 0.039282 11 O 0.019888 0.005013 -0.004082 0.061803 8.809726 -0.183822 12 O -0.002623 -0.015217 0.006945 0.039282 -0.183822 8.778183 13 C -0.003869 -0.002353 0.000686 -0.041339 -0.017272 -0.267831 14 C 0.000945 0.000635 0.001068 0.004929 0.005996 0.005814 15 H -0.000032 0.000325 -0.000032 0.000298 0.000885 -0.001260 16 H 0.000157 -0.000629 0.001265 0.002562 -0.000468 0.001745 17 H 0.000264 -0.000236 0.000369 0.000040 -0.001093 0.033121 18 C 0.000463 0.000533 -0.001036 -0.005249 0.001034 0.106011 19 H 0.000465 0.000090 0.000292 -0.012577 0.011654 0.024984 20 H -0.000372 0.001346 -0.001284 -0.011023 -0.014403 0.032611 21 H 0.000114 -0.000560 0.000111 0.003848 0.002725 -0.002815 22 C 0.000185 -0.000167 0.000172 0.004171 -0.043219 -0.113068 23 H -0.000070 -0.000076 -0.000071 -0.000192 0.000483 0.006248 24 H 0.000040 -0.000216 -0.000008 0.002439 -0.011724 -0.013287 25 H -0.000031 0.000209 0.000002 0.000474 0.001811 0.017168 13 14 15 16 17 18 1 C -0.001601 -0.008931 0.000016 0.004877 -0.002303 -0.016031 2 H -0.007118 0.003945 0.000056 0.003865 0.000283 0.002177 3 H 0.002655 -0.001844 0.000016 -0.000130 -0.000284 -0.002708 4 H 0.010362 -0.007704 -0.000930 -0.001369 -0.002483 -0.018056 5 O -0.017438 -0.002299 0.000340 -0.002346 -0.001444 0.019698 6 C -0.005967 0.008351 -0.000005 0.002871 0.003013 0.003092 7 H -0.003869 0.000945 -0.000032 0.000157 0.000264 0.000463 8 H -0.002353 0.000635 0.000325 -0.000629 -0.000236 0.000533 9 H 0.000686 0.001068 -0.000032 0.001265 0.000369 -0.001036 10 H -0.041339 0.004929 0.000298 0.002562 0.000040 -0.005249 11 O -0.017272 0.005996 0.000885 -0.000468 -0.001093 0.001034 12 O -0.267831 0.005814 -0.001260 0.001745 0.033121 0.106011 13 C 6.016665 -0.405080 -0.056255 -0.098607 -0.159804 -0.157523 14 C -0.405080 6.409293 0.502353 0.374868 0.545450 0.084956 15 H -0.056255 0.502353 0.386406 -0.006344 0.024778 -0.002028 16 H -0.098607 0.374868 -0.006344 0.436665 -0.021362 -0.036810 17 H -0.159804 0.545450 0.024778 -0.021362 0.461848 0.034287 18 C -0.157523 0.084956 -0.002028 -0.036810 0.034287 5.851564 19 H -0.107780 0.079511 0.007700 -0.003165 0.010695 0.437760 20 H 0.085163 -0.102532 -0.005624 -0.027586 -0.011018 0.299907 21 H -0.149765 0.021085 -0.001892 0.008096 0.004953 0.496803 22 C -0.334629 -0.207943 -0.053033 0.048558 -0.109976 -0.083475 23 H -0.111086 -0.054631 -0.008319 0.002178 -0.023829 0.000565 24 H -0.061883 0.017509 -0.000631 0.005403 -0.002837 -0.036357 25 H -0.057552 -0.037466 -0.003356 0.002794 -0.008268 0.000338 19 20 21 22 23 24 1 C -0.001654 -0.009742 0.001430 0.007983 0.001008 0.000395 2 H 0.001550 -0.015990 0.003312 0.001719 -0.000073 0.000335 3 H -0.000045 -0.001078 0.000109 0.001291 0.000124 0.000030 4 H -0.007938 0.007627 -0.002784 0.001048 0.000297 -0.000169 5 O 0.000595 0.014055 -0.003737 -0.006876 0.000052 -0.000335 6 C 0.002959 -0.003296 0.000782 -0.005116 -0.000766 -0.000523 7 H 0.000465 -0.000372 0.000114 0.000185 -0.000070 0.000040 8 H 0.000090 0.001346 -0.000560 -0.000167 -0.000076 -0.000216 9 H 0.000292 -0.001284 0.000111 0.000172 -0.000071 -0.000008 10 H -0.012577 -0.011023 0.003848 0.004171 -0.000192 0.002439 11 O 0.011654 -0.014403 0.002725 -0.043219 0.000483 -0.011724 12 O 0.024984 0.032611 -0.002815 -0.113068 0.006248 -0.013287 13 C -0.107780 0.085163 -0.149765 -0.334629 -0.111086 -0.061883 14 C 0.079511 -0.102532 0.021085 -0.207943 -0.054631 0.017509 15 H 0.007700 -0.005624 -0.001892 -0.053033 -0.008319 -0.000631 16 H -0.003165 -0.027586 0.008096 0.048558 0.002178 0.005403 17 H 0.010695 -0.011018 0.004953 -0.109976 -0.023829 -0.002837 18 C 0.437760 0.299907 0.496803 -0.083475 0.000565 -0.036357 19 H 0.522884 -0.044010 -0.019678 -0.127737 -0.012942 -0.018371 20 H -0.044010 0.589885 -0.125488 0.044739 0.005731 -0.005786 21 H -0.019678 -0.125488 0.655768 -0.017490 0.000120 0.006264 22 C -0.127737 0.044739 -0.017490 6.871108 0.555731 0.454045 23 H -0.012942 0.005731 0.000120 0.555731 0.419553 0.007541 24 H -0.018371 -0.005786 0.006264 0.454045 0.007541 0.368535 25 H -0.003102 0.008815 -0.013235 0.455193 0.009648 -0.002710 25 1 C 0.000424 2 H 0.000052 3 H 0.000074 4 H -0.000050 5 O -0.000175 6 C -0.000315 7 H -0.000031 8 H 0.000209 9 H 0.000002 10 H 0.000474 11 O 0.001811 12 O 0.017168 13 C -0.057552 14 C -0.037466 15 H -0.003356 16 H 0.002794 17 H -0.008268 18 C 0.000338 19 H -0.003102 20 H 0.008815 21 H -0.013235 22 C 0.455193 23 H 0.009648 24 H -0.002710 25 H 0.427253 Mulliken charges: 1 1 C -0.944311 2 H 0.333890 3 H 0.205158 4 H 0.608336 5 O -0.230558 6 C -0.978876 7 H 0.350302 8 H 0.466495 9 H 0.252272 10 H 0.438757 11 O -0.570671 12 O -0.440146 13 C 1.949221 14 C -1.238278 15 H 0.216567 16 H 0.302911 17 H 0.225835 18 C -0.979914 19 H 0.257861 20 H 0.289357 21 H 0.131924 22 C -1.343214 23 H 0.202779 24 H 0.292301 25 H 0.202004 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.203073 5 O -0.230558 6 C 0.090193 11 O -0.131914 12 O -0.440146 13 C 1.949221 14 C -0.492965 18 C -0.300772 22 C -0.646131 APT charges: 1 1 C 0.424905 2 H 0.004290 3 H -0.041245 4 H -0.018689 5 O -0.786643 6 C 0.435736 7 H 0.008577 8 H -0.004269 9 H -0.037307 10 H 0.406643 11 O -0.418451 12 O -0.402111 13 C 0.509479 14 C -0.011101 15 H 0.000604 16 H -0.006203 17 H 0.003059 18 C -0.044633 19 H 0.013691 20 H -0.011320 21 H 0.001408 22 C -0.035332 23 H -0.004292 24 H 0.016101 25 H -0.002896 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.369261 5 O -0.786643 6 C 0.402737 11 O -0.011809 12 O -0.402111 13 C 0.509479 14 C -0.013641 18 C -0.040854 22 C -0.026418 Electronic spatial extent (au): = 1706.1409 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4979 Y= 2.1106 Z= 0.6292 Tot= 2.2579 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.6662 YY= -59.1062 ZZ= -58.9183 XY= 0.3446 XZ= -2.2203 YZ= -1.0412 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2307 YY= -2.2093 ZZ= -2.0214 XY= 0.3446 XZ= -2.2203 YZ= -1.0412 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.3125 YYY= -3.5040 ZZZ= -2.8966 XYY= -10.5616 XXY= -0.2576 XXZ= 8.8785 XZZ= -3.6014 YZZ= -2.9763 YYZ= -0.4197 XYZ= 1.2833 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1524.2576 YYYY= -425.9471 ZZZZ= -306.6371 XXXY= 9.2840 XXXZ= -27.7370 YYYX= 2.2039 YYYZ= -0.8257 ZZZX= 8.1956 ZZZY= 0.4157 XXYY= -310.5119 XXZZ= -315.4566 YYZZ= -121.0453 XXYZ= -6.8326 YYXZ= 4.2646 ZZXY= -2.3910 N-N= 5.267665217403D+02 E-N=-2.137645739586D+03 KE= 4.613395782624D+02 Exact polarizability: 101.827 1.134 92.099 0.444 0.198 87.404 Approx polarizability: 106.818 2.415 107.376 1.286 2.734 106.998 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -5.3176 -1.0486 -0.0008 0.0011 0.0012 11.2968 Low frequencies --- 40.3415 46.6173 59.8125 Diagonal vibrational polarizability: 47.3329038 23.0922229 22.1296308 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 -- 40.3195 46.5796 59.8112 Red. masses -- 3.0815 3.1992 4.1301 Frc consts -- 0.0030 0.0041 0.0087 IR Inten -- 0.4643 2.0054 0.7871 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 0.21 -0.04 -0.01 0.12 0.12 0.08 -0.01 2 1 0.06 0.25 0.30 -0.13 0.05 0.12 0.09 0.06 -0.03 3 1 0.03 0.00 0.28 -0.01 -0.04 0.24 0.13 0.08 0.00 4 1 0.02 -0.06 0.26 0.03 -0.04 0.06 0.14 0.11 -0.03 5 8 0.05 0.11 -0.05 -0.04 0.00 0.06 0.13 0.07 0.04 6 6 -0.04 -0.11 -0.20 0.07 -0.07 0.05 0.19 0.11 0.07 7 1 -0.03 -0.06 -0.40 0.06 -0.06 0.00 0.21 0.09 0.12 8 1 -0.08 -0.25 -0.13 0.13 -0.10 -0.01 0.20 0.15 0.04 9 1 -0.06 -0.17 -0.19 0.10 -0.10 0.15 0.19 0.10 0.08 10 1 0.06 0.02 0.00 -0.03 0.05 -0.12 0.05 -0.11 -0.13 11 8 -0.01 -0.07 0.11 -0.01 0.08 -0.15 0.03 -0.13 -0.09 12 8 0.02 -0.02 0.06 -0.05 0.06 -0.11 -0.04 -0.16 -0.04 13 6 -0.01 0.00 -0.02 0.01 -0.01 -0.01 -0.10 -0.02 0.00 14 6 0.00 0.09 -0.08 -0.11 0.06 -0.03 -0.24 0.00 0.02 15 1 -0.01 0.09 -0.13 -0.04 -0.02 0.07 -0.28 0.09 0.07 16 1 -0.01 0.10 -0.12 -0.08 0.14 -0.19 -0.32 -0.07 -0.02 17 1 0.02 0.16 -0.03 -0.28 0.11 0.04 -0.22 0.01 0.02 18 6 -0.07 -0.09 -0.07 0.18 -0.07 -0.10 -0.15 -0.03 0.00 19 1 -0.04 -0.15 -0.04 0.34 -0.12 -0.12 -0.04 -0.06 -0.02 20 1 -0.11 -0.12 -0.11 0.11 -0.09 -0.26 -0.25 -0.13 -0.03 21 1 -0.10 -0.05 -0.11 0.20 -0.05 0.04 -0.20 0.08 0.05 22 6 0.01 0.01 0.03 0.00 -0.07 0.17 0.03 0.10 0.03 23 1 0.07 0.09 0.07 -0.09 0.01 0.25 0.09 0.12 0.03 24 1 0.00 -0.07 0.08 0.05 -0.14 0.21 0.10 0.06 0.03 25 1 -0.01 0.03 -0.05 0.03 -0.12 0.20 -0.03 0.21 0.03 4 5 6 A A A Frequencies -- 85.8652 113.8124 149.4682 Red. masses -- 2.5099 2.8568 1.6100 Frc consts -- 0.0109 0.0218 0.0212 IR Inten -- 0.6779 3.8597 7.8669 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.09 0.04 0.12 -0.04 -0.01 -0.03 0.01 0.03 2 1 0.43 -0.17 0.06 0.07 -0.02 -0.01 0.13 -0.01 0.07 3 1 0.33 0.10 -0.04 0.16 -0.02 0.07 -0.15 -0.06 -0.19 4 1 0.24 -0.25 0.10 0.18 -0.10 -0.06 -0.20 0.12 0.19 5 8 -0.01 -0.06 0.04 0.06 -0.03 -0.05 0.15 -0.02 0.06 6 6 -0.20 0.01 0.02 0.21 -0.08 -0.03 -0.06 0.01 0.00 7 1 -0.45 0.05 0.01 0.12 -0.06 -0.07 0.32 -0.06 0.07 8 1 -0.18 -0.18 0.04 0.32 -0.16 -0.15 -0.33 0.30 0.26 9 1 -0.10 0.24 0.02 0.29 -0.05 0.13 -0.31 -0.22 -0.35 10 1 -0.05 -0.09 0.04 -0.03 -0.02 -0.04 0.01 -0.06 -0.02 11 8 0.01 0.00 -0.04 -0.05 -0.01 0.08 0.02 -0.03 -0.01 12 8 -0.02 0.02 -0.03 -0.12 0.13 0.00 -0.04 0.04 -0.04 13 6 -0.02 0.03 -0.01 -0.07 0.03 0.00 -0.02 0.01 -0.02 14 6 -0.05 0.03 -0.01 0.01 -0.01 0.00 -0.01 -0.01 -0.01 15 1 -0.06 0.06 0.00 -0.01 0.02 -0.05 -0.04 0.04 -0.03 16 1 -0.06 0.01 -0.01 0.01 -0.02 0.09 -0.04 -0.05 0.02 17 1 -0.04 0.03 -0.01 0.08 -0.03 -0.02 0.04 -0.02 -0.03 18 6 0.01 0.03 -0.02 -0.01 0.06 0.01 0.03 0.02 -0.02 19 1 -0.05 0.03 0.00 -0.25 0.10 0.07 -0.08 0.03 0.01 20 1 0.06 0.08 -0.01 0.19 0.25 0.08 0.12 0.10 0.01 21 1 0.03 -0.03 -0.05 0.09 -0.16 -0.13 0.07 -0.09 -0.07 22 6 0.00 0.04 0.01 -0.16 -0.06 -0.01 -0.04 -0.02 0.00 23 1 -0.03 0.02 0.00 -0.34 -0.17 -0.08 -0.17 -0.10 -0.04 24 1 0.03 0.05 -0.02 -0.13 0.07 -0.11 0.02 0.06 -0.08 25 1 0.00 0.04 0.05 -0.08 -0.14 0.15 0.01 -0.06 0.14 7 8 9 A A A Frequencies -- 173.8480 216.2120 223.3679 Red. masses -- 1.4448 1.1945 1.8167 Frc consts -- 0.0257 0.0329 0.0534 IR Inten -- 4.3298 0.6953 5.7966 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 -0.02 0.07 -0.02 0.00 0.00 -0.01 -0.02 2 1 0.14 -0.06 -0.01 -0.27 0.03 -0.08 0.26 -0.06 0.03 3 1 0.03 -0.02 -0.11 0.22 -0.01 0.37 -0.10 0.02 -0.30 4 1 0.00 -0.01 0.04 0.34 -0.10 -0.28 -0.20 0.03 0.18 5 8 0.07 -0.04 0.00 -0.05 0.00 -0.02 0.04 -0.01 0.00 6 6 0.03 -0.02 -0.01 -0.01 0.00 -0.01 0.03 -0.03 0.00 7 1 0.15 -0.05 0.02 0.38 -0.07 0.08 -0.07 -0.01 -0.04 8 1 -0.05 0.08 0.06 -0.15 0.32 0.10 0.08 -0.12 -0.04 9 1 -0.05 -0.10 -0.11 -0.20 -0.26 -0.18 0.09 0.04 0.05 10 1 -0.07 0.11 0.05 -0.03 0.07 0.03 -0.09 0.21 0.06 11 8 -0.06 0.09 -0.01 -0.03 0.05 -0.02 -0.08 0.15 -0.07 12 8 -0.01 0.00 0.03 0.01 -0.02 0.02 0.02 -0.05 0.04 13 6 -0.02 0.00 0.01 0.00 -0.01 0.01 0.01 -0.03 0.03 14 6 0.03 0.00 0.00 0.00 0.01 0.00 0.02 0.04 -0.02 15 1 0.19 -0.25 0.08 -0.07 0.11 -0.06 -0.19 0.34 -0.21 16 1 0.19 0.22 -0.14 -0.06 -0.08 0.06 -0.17 -0.23 0.16 17 1 -0.25 0.02 0.05 0.13 0.02 -0.01 0.43 0.06 -0.05 18 6 -0.04 0.00 0.02 -0.01 -0.02 0.00 -0.05 -0.07 0.01 19 1 0.20 -0.02 -0.06 -0.08 -0.03 0.03 -0.19 -0.09 0.07 20 1 -0.23 -0.18 -0.05 0.03 0.03 0.02 0.02 -0.01 0.06 21 1 -0.12 0.21 0.18 0.00 -0.07 -0.06 -0.04 -0.15 -0.12 22 6 -0.04 -0.02 -0.01 0.02 0.01 0.01 0.02 -0.02 0.04 23 1 0.20 0.17 0.10 0.01 0.00 0.00 -0.01 -0.03 0.04 24 1 -0.24 -0.21 0.18 0.03 0.02 0.00 0.06 0.00 0.02 25 1 -0.11 -0.03 -0.36 0.02 0.02 0.03 0.03 -0.02 0.09 10 11 12 A A A Frequencies -- 253.9745 260.3559 282.2420 Red. masses -- 1.0453 1.1527 1.8111 Frc consts -- 0.0397 0.0460 0.0850 IR Inten -- 0.0684 0.4738 9.3902 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 0.00 -0.01 2 1 -0.02 0.00 -0.01 0.04 -0.01 0.00 -0.47 0.08 -0.10 3 1 0.02 -0.01 0.03 -0.01 0.01 -0.04 0.00 -0.18 0.34 4 1 0.04 -0.01 -0.03 -0.02 0.00 0.02 0.19 0.13 -0.28 5 8 0.01 -0.01 0.00 -0.01 0.00 0.00 0.12 -0.02 0.03 6 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.05 0.02 -0.01 7 1 -0.02 0.00 0.00 0.02 -0.01 0.00 -0.34 0.06 -0.05 8 1 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.04 -0.22 0.01 9 1 0.00 0.02 -0.01 0.00 -0.02 0.00 0.05 0.25 0.00 10 1 0.01 0.01 0.00 -0.02 0.06 0.03 0.05 -0.05 -0.04 11 8 0.00 0.01 0.01 -0.01 0.04 -0.02 0.10 0.02 -0.08 12 8 0.00 0.01 0.02 0.02 -0.04 0.02 -0.02 -0.01 0.00 13 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.02 14 6 0.02 0.01 -0.01 0.01 0.01 -0.01 0.06 0.04 -0.02 15 1 -0.03 0.08 -0.07 0.23 -0.32 0.12 0.07 -0.01 -0.11 16 1 -0.02 -0.05 0.04 0.22 0.30 -0.22 0.11 0.08 0.00 17 1 0.13 0.01 -0.03 -0.37 0.05 0.07 0.10 0.07 0.00 18 6 -0.01 -0.01 0.00 -0.06 -0.03 0.00 -0.08 0.00 0.03 19 1 0.40 -0.04 -0.12 -0.23 -0.05 0.07 -0.17 0.01 0.06 20 1 -0.32 -0.29 -0.14 0.05 0.06 0.06 -0.05 0.01 0.09 21 1 -0.14 0.33 0.28 -0.03 -0.15 -0.16 -0.09 -0.01 -0.05 22 6 -0.02 -0.02 -0.01 0.03 0.02 0.01 -0.07 -0.05 0.05 23 1 -0.28 -0.22 -0.14 -0.21 -0.17 -0.11 -0.09 0.00 0.09 24 1 0.14 0.20 -0.21 0.22 0.22 -0.19 -0.11 -0.09 0.10 25 1 0.06 -0.04 0.33 0.10 0.03 0.36 -0.04 -0.11 0.00 13 14 15 A A A Frequencies -- 296.0820 349.0957 370.4458 Red. masses -- 2.4770 2.4491 2.8112 Frc consts -- 0.1279 0.1758 0.2273 IR Inten -- 13.1421 2.2809 2.3560 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.03 0.01 0.00 0.00 0.00 0.00 0.01 2 1 0.36 -0.04 0.11 0.00 0.00 0.01 0.04 0.00 0.03 3 1 0.02 0.17 -0.21 0.00 -0.01 0.01 0.00 0.02 -0.01 4 1 -0.13 -0.15 0.23 0.01 0.00 0.00 -0.02 -0.03 0.04 5 8 -0.15 0.03 -0.03 0.01 0.00 0.00 -0.03 0.00 -0.01 6 6 0.03 0.02 0.01 0.00 0.00 0.00 0.00 0.01 0.00 7 1 0.28 -0.03 0.08 -0.01 0.00 0.01 0.02 0.00 0.02 8 1 0.04 0.25 -0.02 -0.01 0.00 0.00 0.01 0.04 -0.01 9 1 -0.05 -0.19 0.03 0.00 0.01 -0.01 0.00 0.00 0.01 10 1 0.13 -0.15 -0.15 -0.01 -0.05 -0.07 0.13 -0.01 -0.01 11 8 0.17 -0.04 -0.09 0.00 0.00 0.00 0.18 0.10 -0.01 12 8 -0.02 -0.01 -0.02 -0.08 0.13 -0.06 0.03 0.05 0.07 13 6 -0.02 0.00 0.02 -0.02 0.03 -0.02 0.01 0.04 0.06 14 6 0.10 0.05 -0.04 0.10 -0.16 0.07 -0.09 0.00 0.12 15 1 0.11 0.00 -0.18 0.13 -0.20 0.09 -0.10 0.06 0.29 16 1 0.16 0.11 0.00 0.18 -0.15 0.33 -0.17 -0.08 0.09 17 1 0.18 0.11 -0.01 0.16 -0.36 -0.10 -0.17 -0.07 0.08 18 6 -0.10 0.03 0.05 -0.10 -0.09 -0.09 -0.01 -0.16 -0.08 19 1 -0.12 0.05 0.04 -0.08 -0.25 0.01 0.00 -0.38 0.07 20 1 -0.13 -0.04 0.15 -0.18 -0.15 -0.16 -0.03 -0.12 -0.26 21 1 -0.15 0.10 0.03 -0.17 -0.02 -0.23 -0.02 -0.21 -0.22 22 6 -0.07 -0.06 0.08 0.08 0.11 0.09 -0.10 -0.02 -0.14 23 1 -0.11 0.02 0.15 0.14 0.21 0.16 -0.02 -0.15 -0.25 24 1 -0.11 -0.14 0.15 0.24 -0.01 0.12 -0.31 0.12 -0.17 25 1 -0.04 -0.14 0.03 0.01 0.24 0.12 -0.09 -0.09 -0.26 16 17 18 A A A Frequencies -- 415.5133 430.7867 472.6774 Red. masses -- 2.3216 2.3190 2.9325 Frc consts -- 0.2362 0.2536 0.3860 IR Inten -- 1.1563 2.7873 7.2941 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.05 0.12 -0.14 0.01 0.00 -0.01 2 1 -0.01 -0.01 -0.01 0.01 -0.19 -0.29 -0.02 -0.01 -0.02 3 1 0.01 0.01 0.00 0.10 0.30 -0.23 0.02 0.01 0.01 4 1 0.02 0.00 -0.02 0.12 0.29 -0.26 0.02 0.02 -0.03 5 8 0.00 0.00 0.00 -0.03 0.09 0.16 0.00 0.00 0.01 6 6 0.00 -0.01 0.00 -0.03 -0.18 0.01 0.00 -0.01 0.00 7 1 0.00 -0.01 -0.01 0.05 -0.12 -0.33 0.00 -0.01 -0.01 8 1 -0.01 -0.01 0.00 -0.07 -0.37 0.07 -0.01 -0.02 0.01 9 1 -0.01 -0.01 0.00 -0.09 -0.39 0.08 -0.01 -0.02 0.00 10 1 0.01 0.07 0.09 0.01 -0.03 0.01 0.00 -0.06 -0.12 11 8 0.01 0.04 0.06 0.02 -0.01 -0.01 0.00 0.00 0.00 12 8 0.13 0.07 -0.03 0.00 -0.01 0.00 -0.12 0.17 -0.08 13 6 0.11 0.02 -0.10 -0.01 0.01 0.00 0.08 -0.13 0.06 14 6 -0.10 -0.06 0.00 0.01 0.00 0.01 -0.04 0.06 -0.03 15 1 -0.13 0.05 0.28 0.01 -0.01 0.00 -0.08 0.12 -0.07 16 1 -0.24 -0.19 -0.08 0.02 0.00 0.02 -0.12 0.04 -0.30 17 1 -0.24 -0.17 -0.07 0.01 -0.01 0.00 -0.08 0.28 0.15 18 6 -0.12 0.08 -0.03 0.00 0.00 -0.01 -0.04 -0.09 0.17 19 1 -0.23 0.13 -0.02 0.01 -0.01 0.00 -0.15 -0.05 0.17 20 1 -0.18 -0.06 0.21 0.00 0.00 -0.03 -0.09 -0.22 0.38 21 1 -0.25 0.24 -0.17 0.00 0.00 0.00 -0.15 0.04 0.05 22 6 0.03 -0.13 0.06 -0.01 0.01 0.00 0.15 -0.07 -0.08 23 1 -0.19 -0.02 0.18 -0.02 0.01 0.00 0.38 -0.18 -0.20 24 1 0.00 -0.23 0.13 -0.02 0.00 0.01 0.18 0.02 -0.16 25 1 0.14 -0.34 0.08 -0.01 0.00 0.00 0.05 0.12 -0.12 19 20 21 A A A Frequencies -- 546.1446 669.5578 773.6783 Red. masses -- 3.4463 1.0396 3.7678 Frc consts -- 0.6057 0.2746 1.3288 IR Inten -- 4.7151 109.6705 2.5835 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.03 0.01 0.00 0.00 0.00 3 1 0.00 0.01 0.00 -0.02 -0.02 0.01 0.00 0.00 0.01 4 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 5 8 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.02 0.01 -0.02 0.00 0.00 0.00 9 1 0.00 0.00 0.01 0.01 -0.03 0.01 0.00 0.00 0.00 10 1 0.11 0.00 0.00 -0.44 -0.57 0.68 0.03 0.10 0.06 11 8 0.17 0.14 0.06 0.01 0.01 -0.03 -0.01 0.01 0.04 12 8 -0.06 0.02 0.16 0.01 0.01 0.00 0.17 0.05 -0.13 13 6 -0.14 -0.12 -0.07 0.00 0.00 0.00 0.03 0.02 -0.01 14 6 -0.09 -0.15 -0.20 0.00 0.00 0.00 -0.04 -0.10 -0.16 15 1 -0.09 -0.16 -0.21 0.00 0.00 -0.01 -0.04 -0.12 -0.21 16 1 -0.09 -0.15 -0.19 0.00 0.00 0.00 -0.04 -0.10 -0.19 17 1 -0.09 -0.15 -0.20 0.00 0.00 0.00 -0.04 -0.12 -0.18 18 6 0.01 0.03 -0.01 0.00 0.00 0.00 0.05 -0.16 0.21 19 1 0.05 0.31 -0.20 0.00 -0.01 0.01 0.02 -0.25 0.29 20 1 0.15 0.16 0.06 -0.01 -0.02 0.01 0.00 -0.23 0.26 21 1 0.16 -0.09 0.28 0.00 0.01 0.02 0.01 -0.13 0.13 22 6 0.03 0.00 0.01 0.00 0.00 0.00 -0.18 0.19 0.05 23 1 0.16 0.12 0.08 0.01 0.00 0.00 -0.28 0.20 0.06 24 1 0.33 -0.13 0.01 0.01 0.00 0.00 -0.29 0.22 0.07 25 1 -0.10 0.29 0.10 0.00 0.01 0.00 -0.15 0.11 0.03 22 23 24 A A A Frequencies -- 909.1121 931.6538 938.9886 Red. masses -- 2.5979 1.5781 1.5642 Frc consts -- 1.2650 0.8071 0.8125 IR Inten -- 19.5168 0.1506 0.8918 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 -0.01 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 1 0.00 -0.01 0.01 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 0.04 0.10 0.10 -0.01 -0.02 -0.01 0.00 0.02 0.00 11 8 0.02 0.04 0.07 0.00 0.00 0.00 -0.01 -0.01 -0.01 12 8 0.16 0.04 -0.15 -0.01 0.01 -0.01 0.03 0.01 0.00 13 6 -0.16 -0.10 0.02 -0.05 0.08 -0.05 0.00 -0.06 -0.08 14 6 -0.07 0.01 0.13 -0.02 0.07 -0.02 0.09 0.08 0.07 15 1 -0.02 -0.22 -0.44 0.06 -0.05 0.10 0.05 0.26 0.47 16 1 0.22 0.30 0.24 0.07 0.07 0.31 -0.10 -0.11 0.01 17 1 0.25 0.24 0.26 -0.02 -0.23 -0.25 -0.14 -0.03 0.02 18 6 -0.06 0.00 -0.04 -0.07 -0.07 0.10 -0.02 -0.09 -0.02 19 1 0.03 0.12 -0.15 0.16 -0.03 -0.01 -0.04 0.30 -0.26 20 1 0.03 0.13 -0.14 0.09 0.16 -0.13 0.11 -0.05 0.28 21 1 0.06 -0.13 0.16 0.17 -0.33 0.41 0.05 -0.06 0.28 22 6 -0.01 -0.07 0.00 0.10 -0.02 -0.07 -0.10 0.01 -0.03 23 1 0.17 -0.10 -0.04 -0.22 0.10 0.07 -0.01 0.19 0.10 24 1 0.14 -0.06 -0.05 0.01 -0.18 0.07 0.26 -0.15 -0.03 25 1 -0.12 0.15 0.01 0.29 -0.37 -0.02 -0.21 0.29 0.14 25 26 27 A A A Frequencies -- 963.0009 969.5963 1042.1944 Red. masses -- 1.2073 3.8100 2.1446 Frc consts -- 0.6597 2.1104 1.3724 IR Inten -- 0.1027 33.0098 1.0087 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.05 0.28 -0.02 0.00 0.00 0.00 2 1 0.00 -0.02 0.00 0.07 0.57 0.12 0.00 0.01 0.00 3 1 0.00 0.00 -0.01 0.01 0.11 0.07 0.00 0.00 0.00 4 1 0.00 0.00 0.00 -0.01 0.10 0.07 0.00 0.00 0.00 5 8 0.00 0.00 0.01 0.03 -0.10 -0.22 0.00 0.00 0.00 6 6 0.00 0.01 -0.01 -0.08 -0.19 0.22 0.00 0.00 0.00 7 1 0.00 0.01 -0.01 -0.14 -0.25 0.51 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.04 -0.01 0.14 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.03 0.00 0.13 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.03 0.06 -0.03 -0.01 -0.08 0.00 11 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.04 0.09 0.11 12 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.08 -0.12 -0.08 13 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.03 -0.06 14 6 0.04 -0.05 0.03 0.01 0.00 0.00 -0.05 0.07 0.02 15 1 -0.07 0.13 -0.03 -0.01 0.02 0.02 0.05 -0.10 -0.02 16 1 -0.10 -0.09 -0.34 -0.02 -0.02 -0.04 0.14 0.17 0.34 17 1 -0.02 0.25 0.27 -0.01 0.01 0.01 0.08 -0.11 -0.14 18 6 -0.02 0.05 0.05 0.00 0.01 0.01 0.12 -0.01 0.03 19 1 0.13 -0.29 0.22 0.01 -0.03 0.03 -0.14 -0.15 0.22 20 1 -0.07 0.12 -0.35 -0.01 0.01 -0.04 -0.09 -0.30 0.29 21 1 0.04 -0.12 -0.08 0.00 -0.01 -0.01 -0.14 0.26 -0.33 22 6 -0.02 0.00 -0.08 0.00 0.00 -0.01 -0.02 -0.03 -0.07 23 1 -0.19 0.30 0.18 -0.02 0.03 0.02 -0.08 0.20 0.11 24 1 0.29 -0.32 0.04 0.02 -0.03 0.01 0.28 -0.25 -0.01 25 1 0.02 0.03 0.17 0.01 -0.01 0.01 -0.03 0.07 0.12 28 29 30 A A A Frequencies -- 1046.7792 1061.7492 1136.2567 Red. masses -- 1.7576 2.1409 1.5789 Frc consts -- 1.1347 1.4220 1.2010 IR Inten -- 1.5898 1.7888 28.1055 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 0.10 0.10 2 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.45 -0.16 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.33 -0.12 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.13 0.29 -0.10 5 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.09 0.04 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.03 -0.13 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 -0.15 0.45 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.28 -0.15 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.14 0.29 -0.19 10 1 0.02 0.09 0.00 -0.02 -0.06 0.05 0.00 0.00 0.00 11 8 -0.03 -0.06 -0.07 0.03 0.08 0.11 0.00 0.00 0.00 12 8 0.08 0.06 0.07 -0.04 -0.10 -0.15 0.00 0.00 0.00 13 6 -0.04 0.04 0.01 0.00 0.02 0.04 0.00 0.00 0.00 14 6 -0.03 0.06 -0.06 0.09 0.03 -0.07 0.00 0.00 0.00 15 1 0.06 -0.06 0.10 0.04 0.22 0.39 0.00 0.00 0.00 16 1 0.03 0.02 0.25 -0.16 -0.23 -0.14 0.00 0.00 0.01 17 1 -0.06 -0.27 -0.31 -0.20 -0.14 -0.15 0.00 0.00 0.00 18 6 0.02 0.05 0.06 -0.07 0.05 0.03 0.00 0.00 0.00 19 1 0.04 -0.28 0.28 0.14 -0.11 0.06 0.00 0.00 0.00 20 1 -0.09 0.00 -0.17 -0.01 0.22 -0.35 0.00 0.00 0.00 21 1 -0.02 0.01 -0.17 0.08 -0.18 0.09 -0.01 0.01 -0.01 22 6 -0.04 -0.12 0.01 0.00 -0.05 0.08 0.00 0.00 0.00 23 1 0.35 -0.11 -0.04 0.31 -0.27 -0.14 0.00 0.00 0.00 24 1 0.31 -0.09 -0.12 -0.07 0.20 -0.07 0.00 0.00 0.00 25 1 -0.26 0.35 0.07 -0.13 0.14 -0.08 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1174.1911 1208.8720 1221.9613 Red. masses -- 1.2172 1.3700 3.5286 Frc consts -- 0.9887 1.1796 3.1043 IR Inten -- 0.0780 5.1855 92.1577 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.02 0.02 0.10 0.00 0.01 -0.03 -0.21 0.06 2 1 -0.22 0.01 -0.06 -0.19 0.09 -0.03 -0.10 -0.50 -0.11 3 1 -0.17 -0.41 -0.15 -0.17 -0.41 -0.13 0.01 0.11 -0.21 4 1 -0.07 0.48 0.09 -0.09 0.42 0.11 0.09 0.23 -0.16 5 8 0.00 0.00 0.00 -0.09 -0.01 -0.01 0.05 0.28 -0.14 6 6 -0.09 0.01 -0.02 0.10 0.00 0.01 -0.02 -0.17 0.13 7 1 0.20 -0.05 0.08 -0.20 0.06 -0.09 -0.17 -0.20 0.39 8 1 0.22 0.16 -0.38 -0.23 -0.16 0.39 -0.06 0.20 0.09 9 1 0.02 -0.16 0.42 -0.04 0.15 -0.45 0.07 0.29 -0.15 10 1 0.01 0.01 -0.02 0.00 -0.01 -0.02 -0.02 -0.03 0.04 11 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 18 6 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 0.01 -0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 25 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 34 35 36 A A A Frequencies -- 1246.8453 1277.3526 1284.5539 Red. masses -- 2.5748 2.5278 1.6239 Frc consts -- 2.3584 2.4301 1.5787 IR Inten -- 65.2057 14.5461 7.9999 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 -0.02 -0.02 0.02 0.12 2 1 -0.01 0.03 0.00 0.00 0.07 0.01 -0.07 -0.48 -0.12 3 1 -0.01 -0.01 0.00 0.01 -0.03 0.03 -0.01 0.27 -0.19 4 1 0.00 0.00 0.01 -0.03 -0.03 0.03 0.17 0.24 -0.15 5 8 0.00 -0.01 0.00 0.00 0.00 0.02 0.02 -0.06 -0.11 6 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.10 0.08 7 1 0.00 0.00 0.01 -0.01 -0.02 0.06 0.11 0.20 -0.44 8 1 0.00 -0.01 0.00 0.00 0.04 -0.02 0.03 -0.31 0.10 9 1 -0.01 0.00 -0.02 0.02 0.04 -0.01 -0.17 -0.30 0.08 10 1 -0.03 -0.10 -0.07 0.01 0.02 -0.02 0.01 0.02 0.01 11 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.05 -0.04 0.01 0.02 -0.02 0.01 0.00 0.00 0.00 13 6 0.27 0.17 -0.04 -0.18 0.25 -0.13 -0.01 0.02 -0.02 14 6 -0.09 -0.05 0.03 0.06 -0.09 0.04 0.00 -0.01 0.00 15 1 -0.06 -0.19 -0.35 -0.15 0.24 -0.09 -0.02 0.02 -0.01 16 1 0.13 0.20 -0.06 -0.01 -0.03 -0.33 0.01 0.00 -0.02 17 1 0.24 0.04 0.04 -0.09 0.20 0.27 0.00 0.02 0.03 18 6 -0.09 -0.05 0.00 0.05 -0.06 0.00 0.00 -0.01 0.00 19 1 0.17 0.07 -0.16 -0.13 -0.10 0.11 -0.01 0.00 0.01 20 1 0.15 0.19 0.02 0.00 -0.22 0.37 0.00 -0.02 0.03 21 1 0.09 -0.18 0.33 0.03 0.03 0.19 0.00 0.00 0.02 22 6 -0.08 -0.07 0.01 0.03 -0.06 0.06 0.00 0.00 0.01 23 1 0.24 0.07 0.07 0.29 -0.27 -0.15 0.02 -0.02 -0.01 24 1 0.21 0.04 -0.15 0.16 0.05 -0.07 0.01 0.01 -0.01 25 1 -0.23 0.30 0.10 0.03 -0.13 -0.18 0.00 -0.01 -0.02 37 38 39 A A A Frequencies -- 1300.5535 1395.6221 1398.3925 Red. masses -- 2.6051 1.3776 1.3779 Frc consts -- 2.5962 1.5809 1.5876 IR Inten -- 13.7380 22.6844 25.9128 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 1 0.01 -0.02 0.00 0.01 0.01 0.01 0.00 0.00 0.00 3 1 0.00 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 4 1 0.01 0.02 -0.01 0.01 -0.01 -0.01 0.01 -0.01 0.00 5 8 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 1 0.00 0.00 -0.01 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 0.01 0.00 9 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 0.11 0.12 -0.01 -0.03 -0.02 0.01 0.05 0.05 11 8 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 12 8 0.02 0.00 -0.05 0.00 0.00 0.01 0.01 0.00 -0.01 13 6 -0.04 0.13 0.31 -0.02 0.03 -0.06 -0.03 0.05 0.05 14 6 0.02 -0.02 -0.05 0.02 0.02 0.06 -0.02 -0.07 -0.09 15 1 0.01 -0.06 -0.19 -0.02 0.00 -0.23 -0.08 0.19 0.37 16 1 -0.18 -0.20 -0.23 -0.08 -0.02 -0.18 0.23 0.11 0.27 17 1 -0.17 -0.22 -0.19 -0.08 -0.16 -0.08 0.05 0.31 0.20 18 6 0.01 -0.06 -0.08 0.02 -0.08 0.11 0.01 -0.02 -0.01 19 1 -0.15 0.28 -0.23 0.02 0.42 -0.23 -0.06 0.01 0.00 20 1 0.14 0.04 0.12 0.08 0.16 -0.42 0.05 0.03 0.02 21 1 -0.12 0.25 0.07 -0.26 0.21 -0.40 -0.04 0.09 0.06 22 6 -0.01 -0.03 -0.10 0.04 -0.04 0.01 0.08 -0.08 -0.03 23 1 0.08 0.16 0.05 -0.16 0.04 0.09 -0.26 0.19 0.22 24 1 0.25 -0.31 0.03 -0.14 0.13 -0.05 -0.36 0.16 -0.05 25 1 0.11 -0.11 0.24 -0.10 0.20 -0.07 -0.14 0.39 0.11 40 41 42 A A A Frequencies -- 1419.4470 1462.9622 1469.4741 Red. masses -- 1.2490 1.1187 1.0458 Frc consts -- 1.4827 1.4106 1.3306 IR Inten -- 14.4255 0.6634 0.7347 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.07 -0.01 -0.01 0.00 0.00 2 1 -0.01 0.00 0.00 0.02 0.36 0.19 0.07 0.02 0.03 3 1 0.01 0.01 0.01 0.21 0.37 0.02 0.00 -0.01 0.02 4 1 -0.01 0.01 0.01 -0.07 0.42 -0.04 0.03 0.06 -0.05 5 8 0.00 0.00 0.00 -0.01 -0.03 0.02 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.02 -0.03 0.05 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.08 0.06 -0.36 -0.01 0.01 -0.02 8 1 0.00 0.00 0.00 0.22 0.21 -0.26 0.01 0.02 -0.02 9 1 0.00 0.00 0.00 -0.03 0.25 -0.30 0.00 0.01 -0.02 10 1 -0.01 -0.03 -0.04 0.00 0.03 0.05 0.00 0.00 -0.01 11 8 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 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 0.05 0.07 0.00 0.00 0.00 -0.01 0.03 -0.01 15 1 0.05 -0.12 -0.35 0.00 0.00 0.01 0.20 -0.31 0.13 16 1 -0.21 -0.13 -0.22 0.01 0.01 0.00 -0.20 -0.19 -0.01 17 1 -0.13 -0.27 -0.16 0.01 0.00 0.00 0.20 0.14 0.06 18 6 0.00 0.05 -0.06 0.00 0.00 0.00 0.00 -0.03 -0.02 19 1 -0.05 -0.23 0.15 -0.01 0.04 -0.02 -0.10 -0.18 0.13 20 1 -0.08 -0.13 0.23 -0.04 -0.04 -0.02 0.24 0.24 -0.03 21 1 0.16 -0.13 0.23 0.02 -0.04 -0.02 -0.15 0.33 0.21 22 6 0.07 -0.06 -0.02 0.00 0.00 0.00 0.01 0.00 0.03 23 1 -0.27 0.12 0.16 0.02 0.01 0.01 -0.30 -0.09 -0.01 24 1 -0.31 0.13 -0.02 -0.01 0.01 -0.01 0.25 -0.01 -0.05 25 1 -0.14 0.34 0.03 0.01 -0.01 0.02 -0.11 0.05 -0.40 43 44 45 A A A Frequencies -- 1483.3326 1487.0194 1489.5668 Red. masses -- 1.0998 1.0486 1.0481 Frc consts -- 1.4258 1.3661 1.3702 IR Inten -- 21.0291 1.6457 2.0827 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 -0.02 -0.01 -0.01 0.00 0.01 0.00 2 1 -0.04 -0.15 -0.09 0.28 -0.01 0.08 -0.01 -0.05 -0.03 3 1 -0.05 -0.12 0.03 0.00 -0.09 0.15 -0.01 -0.03 0.02 4 1 -0.02 -0.15 0.07 0.06 0.19 -0.13 -0.01 -0.04 0.02 5 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.02 -0.02 0.02 0.01 0.00 0.00 -0.01 -0.01 0.00 7 1 0.16 0.01 -0.20 -0.20 0.03 0.01 0.10 -0.01 -0.05 8 1 0.00 0.09 -0.01 0.04 0.09 -0.05 -0.01 -0.01 0.02 9 1 0.08 0.23 -0.02 -0.07 -0.16 -0.02 0.04 0.11 0.00 10 1 0.14 0.49 0.50 -0.04 -0.12 -0.12 0.04 0.13 0.14 11 8 0.03 -0.03 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 12 8 -0.04 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 13 6 0.01 -0.01 0.00 0.00 -0.02 -0.01 0.00 0.01 -0.01 14 6 0.00 -0.01 0.02 0.03 -0.01 0.00 0.03 0.02 -0.02 15 1 -0.12 0.18 -0.05 -0.13 0.19 -0.21 0.10 -0.17 -0.20 16 1 0.13 0.17 -0.08 0.09 0.02 0.20 -0.17 -0.31 0.37 17 1 -0.04 -0.14 -0.09 -0.35 -0.03 0.03 -0.34 0.22 0.20 18 6 -0.01 0.00 -0.01 -0.03 -0.01 -0.01 -0.01 0.00 0.01 19 1 0.13 -0.08 0.00 0.32 -0.20 0.01 0.17 0.01 -0.06 20 1 0.08 0.07 0.10 0.27 0.23 0.22 0.00 -0.02 0.10 21 1 -0.03 0.02 -0.03 -0.14 0.16 -0.09 0.01 -0.09 -0.14 22 6 0.01 0.01 0.01 0.00 0.02 0.00 -0.02 -0.03 0.01 23 1 -0.18 -0.11 -0.06 -0.03 -0.12 -0.10 0.11 0.26 0.20 24 1 0.08 -0.08 0.04 -0.05 -0.14 0.12 0.09 0.29 -0.24 25 1 -0.06 0.07 -0.16 -0.01 0.06 0.06 0.05 -0.17 -0.08 46 47 48 A A A Frequencies -- 1493.3263 1497.5101 1499.2865 Red. masses -- 1.0512 1.0834 1.0679 Frc consts -- 1.3811 1.4314 1.4143 IR Inten -- 1.9146 5.7689 3.5276 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.02 -0.01 0.03 0.01 0.01 0.02 -0.01 2 1 -0.36 0.25 0.03 0.12 -0.06 0.01 -0.04 -0.17 -0.11 3 1 0.00 0.26 -0.36 -0.11 -0.16 -0.03 0.03 -0.05 0.15 4 1 0.02 -0.13 0.02 0.12 -0.07 -0.11 -0.12 -0.06 0.14 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 0.01 -0.02 -0.01 -0.03 0.01 -0.02 -0.01 0.02 7 1 0.39 -0.07 0.07 0.13 0.01 -0.22 0.18 -0.02 -0.05 8 1 -0.12 -0.25 0.14 -0.04 0.14 0.02 0.07 -0.08 -0.06 9 1 0.15 0.27 0.10 0.10 0.23 0.03 0.01 0.16 -0.11 10 1 -0.05 -0.16 -0.15 0.01 0.02 0.00 -0.02 -0.05 -0.04 11 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 13 6 0.00 -0.01 0.00 -0.01 -0.02 -0.05 -0.02 0.03 -0.01 14 6 0.01 -0.01 0.00 0.00 0.01 0.02 -0.01 0.02 -0.01 15 1 -0.07 0.10 -0.10 0.03 -0.04 -0.01 0.19 -0.28 0.14 16 1 0.05 0.01 0.11 -0.04 -0.02 -0.04 -0.19 -0.17 -0.06 17 1 -0.18 -0.01 0.02 0.04 -0.01 -0.01 0.23 0.14 0.06 18 6 -0.01 -0.01 -0.01 0.01 -0.02 -0.01 -0.02 0.00 0.02 19 1 0.08 -0.09 0.02 -0.20 -0.15 0.16 0.34 0.01 -0.11 20 1 0.13 0.12 0.06 0.16 0.19 -0.14 0.06 0.01 0.21 21 1 -0.07 0.11 0.01 -0.11 0.30 0.23 -0.03 -0.10 -0.26 22 6 0.00 0.01 0.00 -0.02 0.00 -0.02 0.02 0.01 -0.02 23 1 -0.06 -0.09 -0.07 0.36 0.12 0.03 0.04 -0.17 -0.15 24 1 0.00 -0.10 0.07 -0.27 0.08 0.01 -0.21 -0.22 0.21 25 1 -0.02 0.05 -0.01 0.13 -0.10 0.41 -0.01 0.15 0.24 49 50 51 A A A Frequencies -- 1503.2003 1505.3270 1505.4609 Red. masses -- 1.1070 1.0860 1.0565 Frc consts -- 1.4737 1.4499 1.4108 IR Inten -- 18.0763 9.1479 8.1283 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.00 0.02 -0.03 -0.02 0.01 -0.02 0.03 2 1 0.35 0.16 0.20 -0.25 0.06 -0.05 -0.22 0.25 0.07 3 1 0.06 0.03 0.12 0.16 0.24 0.04 -0.07 0.13 -0.39 4 1 0.10 0.39 -0.24 -0.22 0.04 0.22 0.15 -0.13 -0.11 5 8 -0.01 0.00 -0.01 0.00 0.01 0.00 0.01 -0.01 0.01 6 6 0.00 0.03 -0.06 0.01 0.04 -0.01 0.04 -0.01 -0.02 7 1 0.20 -0.06 0.21 -0.13 -0.03 0.35 -0.40 0.08 -0.14 8 1 -0.26 -0.24 0.28 0.14 -0.28 -0.10 -0.14 0.40 0.10 9 1 0.15 0.03 0.29 -0.19 -0.28 -0.16 0.03 -0.22 0.22 10 1 0.06 0.20 0.22 0.08 0.25 0.27 0.05 0.15 0.16 11 8 0.01 -0.01 0.00 0.01 -0.01 -0.01 0.01 -0.01 0.00 12 8 -0.02 0.00 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 13 6 -0.01 0.01 -0.01 0.00 -0.01 -0.03 -0.01 0.01 -0.01 14 6 -0.01 0.00 0.01 0.00 0.01 0.01 0.00 0.01 0.00 15 1 0.05 -0.07 0.07 0.02 -0.02 -0.02 0.09 -0.14 0.03 16 1 -0.04 0.00 -0.09 -0.02 -0.01 -0.02 -0.10 -0.09 -0.01 17 1 0.14 0.00 -0.01 0.01 -0.01 0.00 0.08 0.06 0.03 18 6 0.00 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.01 19 1 0.07 0.01 -0.03 -0.01 -0.12 0.08 0.14 -0.01 -0.04 20 1 -0.02 -0.03 0.05 0.15 0.15 -0.01 0.02 0.00 0.10 21 1 0.02 -0.06 -0.07 -0.09 0.19 0.08 -0.01 -0.05 -0.10 22 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 -0.01 23 1 0.04 0.00 0.00 0.16 0.06 0.02 0.03 -0.05 -0.05 24 1 -0.06 0.00 0.01 -0.13 0.05 0.00 -0.09 -0.06 0.07 25 1 0.01 0.01 0.06 0.06 -0.05 0.18 0.00 0.05 0.10 52 53 54 A A A Frequencies -- 1518.2970 1525.8886 3024.3844 Red. masses -- 1.0440 1.0706 1.0340 Frc consts -- 1.4180 1.4687 5.5726 IR Inten -- 9.8067 9.5210 36.5093 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.03 0.00 0.00 0.01 0.00 0.04 0.03 2 1 0.14 0.17 0.13 -0.03 0.03 0.01 -0.08 -0.12 0.27 3 1 -0.24 -0.21 -0.33 -0.02 0.00 -0.07 0.57 -0.27 -0.21 4 1 0.36 -0.16 -0.34 0.03 -0.04 -0.02 -0.46 -0.09 -0.41 5 8 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.02 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 7 1 0.07 -0.05 0.21 0.01 0.00 -0.01 -0.01 -0.09 -0.02 8 1 0.27 -0.26 -0.25 0.02 0.00 -0.02 0.13 0.02 0.11 9 1 -0.18 -0.02 -0.36 -0.01 0.02 -0.03 -0.17 0.08 0.07 10 1 0.02 0.09 0.09 -0.04 -0.11 -0.11 -0.01 0.00 0.00 11 8 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 12 8 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.01 0.00 -0.05 -0.02 0.02 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 15 1 0.02 -0.04 0.00 -0.03 0.08 0.19 0.00 0.00 0.00 16 1 -0.03 -0.03 0.00 0.07 0.18 -0.30 0.00 0.00 0.00 17 1 0.02 0.02 0.01 0.28 -0.16 -0.15 0.00 0.00 0.00 18 6 0.00 0.01 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 19 1 0.02 0.03 -0.02 0.37 -0.14 -0.04 0.00 0.00 0.00 20 1 -0.05 -0.05 0.02 0.17 0.11 0.29 0.00 0.00 0.00 21 1 0.03 -0.06 -0.03 -0.08 0.03 -0.20 0.00 0.00 0.00 22 6 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 23 1 -0.01 -0.03 -0.02 0.07 0.28 0.22 0.00 0.00 0.00 24 1 -0.01 -0.03 0.03 0.07 0.30 -0.24 0.00 0.00 0.00 25 1 -0.01 0.02 0.01 0.06 -0.18 -0.09 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3034.1656 3064.0297 3065.4370 Red. masses -- 1.0352 1.0346 1.0350 Frc consts -- 5.6149 5.7226 5.7302 IR Inten -- 46.3724 12.1941 21.8813 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 1 -0.02 -0.04 0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.17 -0.09 -0.06 0.01 -0.01 0.00 0.01 0.00 0.00 4 1 -0.13 -0.03 -0.12 0.01 0.00 0.01 0.01 0.00 0.01 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.02 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.04 0.30 0.07 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.43 -0.05 -0.38 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.60 -0.26 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 -0.02 -0.03 0.00 0.01 0.02 15 1 0.00 0.00 0.00 0.39 0.22 -0.07 -0.18 -0.10 0.03 16 1 0.00 0.00 0.00 -0.39 0.34 0.10 0.17 -0.15 -0.04 17 1 0.00 0.00 0.00 0.05 -0.29 0.36 -0.02 0.14 -0.17 18 6 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 0.03 -0.02 19 1 0.00 0.00 0.00 0.07 0.14 0.20 0.09 0.18 0.25 20 1 0.00 0.00 0.00 0.25 -0.23 -0.08 0.30 -0.28 -0.09 21 1 0.00 0.00 0.00 -0.28 -0.15 0.07 -0.34 -0.19 0.08 22 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 23 1 0.00 0.00 0.00 0.00 0.03 -0.03 0.03 -0.23 0.31 24 1 0.00 0.00 0.00 0.01 0.02 0.02 -0.08 -0.16 -0.24 25 1 0.00 0.00 0.00 -0.04 -0.02 0.01 0.36 0.19 -0.07 58 59 60 A A A Frequencies -- 3070.9406 3081.6834 3095.5930 Red. masses -- 1.0359 1.1042 1.1050 Frc consts -- 5.7559 6.1785 6.2390 IR Inten -- 9.9274 53.5123 15.7152 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.09 0.01 -0.02 0.02 0.00 0.00 2 1 0.00 0.00 0.00 -0.01 0.02 -0.03 0.00 0.00 0.01 3 1 0.00 0.00 0.00 0.57 -0.28 -0.22 -0.11 0.05 0.04 4 1 0.00 0.00 0.00 0.51 0.11 0.49 -0.09 -0.01 -0.09 5 8 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 -0.02 0.00 0.00 -0.09 0.02 -0.02 7 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 -0.06 -0.02 8 1 -0.01 0.00 0.00 0.10 0.01 0.10 0.55 0.09 0.51 9 1 0.00 0.00 0.00 0.09 -0.04 -0.04 0.53 -0.24 -0.23 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.18 -0.10 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 16 1 0.18 -0.16 -0.05 0.01 -0.01 0.00 0.00 0.00 0.00 17 1 -0.02 0.14 -0.17 0.00 0.00 -0.01 0.00 0.00 0.00 18 6 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.07 0.14 0.20 0.00 -0.01 -0.01 0.00 0.00 0.00 20 1 0.24 -0.22 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.25 -0.14 0.06 0.02 0.01 0.00 0.00 0.00 0.00 22 6 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.04 0.28 -0.37 0.00 0.00 -0.01 0.00 0.00 0.00 24 1 0.10 0.19 0.29 0.00 0.00 0.01 0.00 0.00 0.00 25 1 -0.42 -0.22 0.09 -0.01 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3134.6031 3139.1454 3140.8134 Red. masses -- 1.1024 1.1025 1.1023 Frc consts -- 6.3820 6.4013 6.4069 IR Inten -- 3.5540 9.2611 32.2086 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 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 5 8 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 1 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.04 0.02 0.00 -0.05 0.00 0.01 -0.05 0.05 -0.02 15 1 0.18 0.11 -0.03 0.34 0.20 -0.06 0.16 0.11 -0.03 16 1 0.23 -0.21 -0.06 0.24 -0.23 -0.06 0.45 -0.40 -0.13 17 1 0.01 -0.09 0.12 -0.01 0.01 -0.01 0.04 -0.31 0.40 18 6 0.08 -0.01 -0.02 0.00 0.00 0.00 -0.04 0.00 0.01 19 1 0.01 -0.01 -0.01 0.02 0.03 0.04 -0.01 -0.01 -0.01 20 1 -0.41 0.40 0.13 -0.02 0.01 0.01 0.22 -0.21 -0.06 21 1 -0.55 -0.32 0.14 0.00 0.00 0.00 0.27 0.16 -0.07 22 6 -0.01 -0.02 0.01 0.04 0.05 -0.04 -0.01 -0.02 0.02 23 1 -0.02 0.09 -0.13 0.07 -0.35 0.46 -0.03 0.14 -0.18 24 1 0.01 0.02 0.04 -0.01 -0.04 -0.08 -0.01 -0.01 0.00 25 1 0.15 0.08 -0.03 -0.54 -0.27 0.10 0.21 0.10 -0.04 64 65 66 A A A Frequencies -- 3148.1020 3150.9781 3152.7923 Red. masses -- 1.1025 1.0998 1.1019 Frc consts -- 6.4375 6.4335 6.4534 IR Inten -- 22.8802 16.5108 6.7540 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.02 -0.09 0.00 0.00 0.00 2 1 -0.01 -0.02 0.03 -0.25 -0.38 0.83 0.01 0.01 -0.02 3 1 -0.01 0.00 0.00 -0.17 0.08 0.05 0.01 0.00 0.00 4 1 0.01 0.00 0.01 0.17 0.03 0.14 0.00 0.00 0.00 5 8 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 1 0.00 0.00 0.00 -0.01 -0.05 -0.01 0.00 -0.01 0.00 8 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.04 -0.06 0.05 0.00 0.00 0.00 0.00 -0.01 0.01 15 1 0.58 0.33 -0.09 -0.02 -0.01 0.00 0.06 0.03 -0.01 16 1 0.01 -0.03 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 17 1 -0.08 0.38 -0.49 0.00 -0.02 0.02 -0.01 0.04 -0.05 18 6 -0.01 0.01 0.01 0.00 0.00 0.00 -0.02 -0.07 -0.05 19 1 -0.03 -0.06 -0.08 0.01 0.01 0.02 0.23 0.44 0.67 20 1 0.10 -0.10 -0.03 0.00 0.00 0.00 -0.24 0.21 0.06 21 1 0.07 0.04 -0.02 0.01 0.01 0.00 0.27 0.14 -0.08 22 6 -0.02 -0.02 0.01 0.00 0.00 0.00 0.01 0.00 0.03 23 1 -0.03 0.13 -0.17 0.00 0.00 0.00 -0.02 0.10 -0.13 24 1 0.01 0.02 0.04 0.00 -0.01 -0.01 -0.06 -0.13 -0.19 25 1 0.21 0.11 -0.04 -0.01 -0.01 0.00 0.00 0.00 0.00 67 68 69 A A A Frequencies -- 3158.4350 3159.3682 3606.0919 Red. masses -- 1.1017 1.1005 1.0691 Frc consts -- 6.4750 6.4721 8.1910 IR Inten -- 13.4112 12.4801 539.6507 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 1 0.00 0.00 0.00 -0.01 -0.02 0.05 0.00 0.00 0.00 3 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 4 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 5 8 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 -0.01 -0.08 -0.04 0.00 0.00 0.00 7 1 0.00 0.04 0.01 0.12 0.91 0.22 0.00 0.01 0.00 8 1 0.01 0.00 0.01 0.18 0.01 0.15 0.00 0.00 -0.01 9 1 -0.01 0.00 0.00 -0.17 0.06 0.06 0.01 0.00 -0.01 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.88 -0.42 0.22 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.07 -0.13 -0.19 0.00 0.01 0.01 0.00 0.00 0.00 20 1 0.06 -0.05 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 21 1 -0.10 -0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.04 0.03 0.07 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.03 0.23 -0.28 0.00 -0.01 0.01 0.00 0.00 0.00 24 1 -0.21 -0.46 -0.67 0.01 0.02 0.03 0.00 0.00 0.00 25 1 -0.23 -0.12 0.06 0.01 0.01 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 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 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 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Molecular mass: 136.10994 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 726.724012207.529052361.87130 X 0.99994 -0.00158 -0.01094 Y 0.00118 0.99935 -0.03615 Z 0.01099 0.03614 0.99929 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11918 0.03924 0.03667 Rotational constants (GHZ): 2.48339 0.81754 0.76411 Zero-point vibrational energy 585118.5 (Joules/Mol) 139.84668 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 58.01 67.02 86.05 123.54 163.75 (Kelvin) 215.05 250.13 311.08 321.38 365.41 374.59 406.08 426.00 502.27 532.99 597.83 619.81 680.08 785.78 963.34 1113.15 1308.01 1340.44 1350.99 1385.54 1395.03 1499.48 1506.08 1527.62 1634.82 1689.40 1739.30 1758.13 1793.93 1837.82 1848.18 1871.20 2007.99 2011.97 2042.27 2104.87 2114.24 2134.18 2139.49 2143.15 2148.56 2154.58 2157.14 2162.77 2165.83 2166.02 2184.49 2195.41 4351.41 4365.48 4408.45 4410.47 4418.39 4433.85 4453.86 4509.99 4516.52 4518.92 4529.41 4533.55 4536.16 4544.28 4545.62 5188.36 Zero-point correction= 0.222860 (Hartree/Particle) Thermal correction to Energy= 0.236259 Thermal correction to Enthalpy= 0.237203 Thermal correction to Gibbs Free Energy= 0.182808 Sum of electronic and zero-point Energies= -463.593244 Sum of electronic and thermal Energies= -463.579844 Sum of electronic and thermal Enthalpies= -463.578900 Sum of electronic and thermal Free Energies= -463.633296 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 148.255 46.083 114.485 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.637 Rotational 0.889 2.981 29.717 Vibrational 146.477 40.122 44.131 Vibration 1 0.594 1.981 5.243 Vibration 2 0.595 1.979 4.958 Vibration 3 0.597 1.973 4.463 Vibration 4 0.601 1.959 3.752 Vibration 5 0.607 1.938 3.203 Vibration 6 0.618 1.903 2.679 Vibration 7 0.627 1.875 2.393 Vibration 8 0.645 1.816 1.991 Vibration 9 0.649 1.805 1.932 Vibration 10 0.665 1.756 1.703 Vibration 11 0.668 1.745 1.659 Vibration 12 0.681 1.707 1.520 Vibration 13 0.690 1.681 1.439 Vibration 14 0.726 1.577 1.170 Vibration 15 0.742 1.533 1.078 Vibration 16 0.779 1.437 0.907 Vibration 17 0.792 1.403 0.856 Vibration 18 0.830 1.311 0.730 Vibration 19 0.901 1.148 0.552 Q Log10(Q) Ln(Q) Total Bot 0.821364D-84 -84.085464 -193.613937 Total V=0 0.264692D+19 18.422741 42.419928 Vib (Bot) 0.188857D-97 -97.723867 -225.017519 Vib (Bot) 1 0.513148D+01 0.710242 1.635394 Vib (Bot) 2 0.443949D+01 0.647333 1.490538 Vib (Bot) 3 0.345265D+01 0.538153 1.239142 Vib (Bot) 4 0.239620D+01 0.379522 0.873883 Vib (Bot) 5 0.179807D+01 0.254808 0.586716 Vib (Bot) 6 0.135681D+01 0.132519 0.305137 Vib (Bot) 7 0.115774D+01 0.063610 0.146468 Vib (Bot) 8 0.916302D+00 -0.037961 -0.087409 Vib (Bot) 9 0.884293D+00 -0.053404 -0.122967 Vib (Bot) 10 0.767013D+00 -0.115197 -0.265251 Vib (Bot) 11 0.745893D+00 -0.127323 -0.293173 Vib (Bot) 12 0.680387D+00 -0.167244 -0.385094 Vib (Bot) 13 0.643720D+00 -0.191303 -0.440491 Vib (Bot) 14 0.528817D+00 -0.276695 -0.637113 Vib (Bot) 15 0.491310D+00 -0.308645 -0.710680 Vib (Bot) 16 0.424029D+00 -0.372605 -0.857954 Vib (Bot) 17 0.404218D+00 -0.393384 -0.905800 Vib (Bot) 18 0.356043D+00 -0.448498 -1.032705 Vib (Bot) 19 0.288409D+00 -0.539992 -1.243377 Vib (V=0) 0.608609D+05 4.784338 11.016346 Vib (V=0) 1 0.565578D+01 0.752492 1.732678 Vib (V=0) 2 0.496755D+01 0.696143 1.602927 Vib (V=0) 3 0.398867D+01 0.600828 1.383457 Vib (V=0) 4 0.294781D+01 0.469499 1.081061 Vib (V=0) 5 0.236630D+01 0.374070 0.861327 Vib (V=0) 6 0.194601D+01 0.289144 0.665780 Vib (V=0) 7 0.176109D+01 0.245782 0.565935 Vib (V=0) 8 0.154384D+01 0.188603 0.434275 Vib (V=0) 9 0.151586D+01 0.180659 0.415984 Vib (V=0) 10 0.141559D+01 0.150938 0.347548 Vib (V=0) 11 0.139797D+01 0.145499 0.335024 Vib (V=0) 12 0.134435D+01 0.128512 0.295910 Vib (V=0) 13 0.131509D+01 0.118956 0.273907 Vib (V=0) 14 0.122777D+01 0.089117 0.205199 Vib (V=0) 15 0.120099D+01 0.079539 0.183145 Vib (V=0) 16 0.115559D+01 0.062804 0.144613 Vib (V=0) 17 0.114296D+01 0.058029 0.133618 Vib (V=0) 18 0.111381D+01 0.046812 0.107789 Vib (V=0) 19 0.107722D+01 0.032303 0.074381 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.624151D+08 7.795290 17.949319 Rotational 0.696807D+06 5.843112 13.454264 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000307 0.000000753 -0.000000201 2 1 0.000000621 0.000000825 -0.000000029 3 1 0.000000361 0.000000681 -0.000000289 4 1 0.000000153 0.000000228 -0.000000010 5 8 0.000000072 0.000000622 -0.000000690 6 6 -0.000000399 0.000000357 -0.000000915 7 1 -0.000000519 0.000000548 -0.000001344 8 1 -0.000000523 0.000000021 -0.000000835 9 1 -0.000000313 0.000000441 -0.000001137 10 1 -0.000000187 0.000000386 -0.000000670 11 8 0.000000023 0.000000561 -0.000000553 12 8 -0.000000140 -0.000000307 -0.000000120 13 6 -0.000000225 -0.000000265 0.000000378 14 6 -0.000000257 -0.000000800 0.000000769 15 1 0.000000004 -0.000000962 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File lengths (MBytes): RWF= 854 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 6 11:45:19 2015. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/Aug-CC-pVTZ Fre q ---------------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-55,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "dma-dme-conf1-default-avtz.chk" ----- Titel ----- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.2967805987,1.3147707293,-0.2463105192 H,0,-2.0114097808,1.7549128414,-1.1989140517 H,0,-3.2229481968,1.7803115172,0.1040040513 H,0,-1.5042423347,1.487599143,0.4882373697 O,0,-2.4856306401,-0.0674944316,-0.4538136809 C,0,-2.8327965498,-0.7345570415,0.7443690553 H,0,-2.9673979911,-1.7862300273,0.505198542 H,0,-2.0338434019,-0.6315757229,1.4836496054 H,0,-3.7645934372,-0.3299866681,1.1495918029 H,0,-0.9086654399,-0.9338835762,-0.8344490205 O,0,-0.0500801869,-1.351033304,-0.6352205402 O,0,0.37714982,-0.527008331,0.4462438456 C,0,1.6030045414,0.125453175,0.08242808 C,0,1.9354180216,0.9256303225,1.3323352867 H,0,2.8675123631,1.4699141146,1.1844120483 H,0,1.1436774048,1.6433291329,1.5481740609 H,0,2.0491901889,0.2616181,2.1882957399 C,0,1.3830701428,1.0420779699,-1.1124487488 H,0,1.0840672694,0.4658544261,-1.986032959 H,0,0.6090491305,1.7768673789,-0.88887206 H,0,2.3048137785,1.5738038164,-1.3489422521 C,0,2.6750298483,-0.9156240677,-0.2051377041 H,0,2.7916020032,-1.5776807488,0.6524264483 H,0,2.4016535308,-1.5125412558,-1.0726698569 H,0,3.6285675146,-0.4254964924,-0.4030895429 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0875 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0942 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0943 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.4105 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.4146 calculate D2E/DX2 analytically ! ! R6 R(5,10) 1.8391 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0869 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0934 calculate D2E/DX2 analytically ! ! R9 R(6,9) 1.0937 calculate D2E/DX2 analytically ! ! R10 R(10,11) 0.9751 calculate D2E/DX2 analytically ! ! R11 R(11,12) 1.4252 calculate D2E/DX2 analytically ! ! R12 R(12,13) 1.4355 calculate D2E/DX2 analytically ! ! R13 R(13,14) 1.5209 calculate D2E/DX2 analytically ! ! R14 R(13,18) 1.5219 calculate D2E/DX2 analytically ! ! R15 R(13,22) 1.5218 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0895 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0902 calculate D2E/DX2 analytically ! ! R18 R(14,17) 1.0893 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.0884 calculate D2E/DX2 analytically ! ! R20 R(18,20) 1.0904 calculate D2E/DX2 analytically ! ! R21 R(18,21) 1.0901 calculate D2E/DX2 analytically ! ! R22 R(22,23) 1.0896 calculate D2E/DX2 analytically ! ! R23 R(22,24) 1.088 calculate D2E/DX2 analytically ! ! R24 R(22,25) 1.0902 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.2912 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.5126 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 107.6325 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.3247 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.5322 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.5176 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 111.7388 calculate D2E/DX2 analytically ! ! A8 A(1,5,10) 112.1676 calculate D2E/DX2 analytically ! ! A9 A(6,5,10) 99.4154 calculate D2E/DX2 analytically ! ! A10 A(5,6,7) 107.4744 calculate D2E/DX2 analytically ! ! A11 A(5,6,8) 110.4234 calculate D2E/DX2 analytically ! ! A12 A(5,6,9) 110.3944 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 109.2939 calculate D2E/DX2 analytically ! ! A14 A(7,6,9) 109.5088 calculate D2E/DX2 analytically ! ! A15 A(8,6,9) 109.7065 calculate D2E/DX2 analytically ! ! A16 A(5,10,11) 156.0956 calculate D2E/DX2 analytically ! ! A17 A(10,11,12) 99.8831 calculate D2E/DX2 analytically ! ! A18 A(11,12,13) 109.0544 calculate D2E/DX2 analytically ! ! A19 A(12,13,14) 102.5616 calculate D2E/DX2 analytically ! ! A20 A(12,13,18) 110.4449 calculate D2E/DX2 analytically ! ! A21 A(12,13,22) 109.7864 calculate D2E/DX2 analytically ! ! A22 A(14,13,18) 111.0962 calculate D2E/DX2 analytically ! ! A23 A(14,13,22) 111.178 calculate D2E/DX2 analytically ! ! A24 A(18,13,22) 111.4366 calculate D2E/DX2 analytically ! ! A25 A(13,14,15) 109.7709 calculate D2E/DX2 analytically ! ! A26 A(13,14,16) 110.508 calculate D2E/DX2 analytically ! ! A27 A(13,14,17) 110.3595 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 108.6222 calculate D2E/DX2 analytically ! ! A29 A(15,14,17) 108.7766 calculate D2E/DX2 analytically ! ! A30 A(16,14,17) 108.7587 calculate D2E/DX2 analytically ! ! A31 A(13,18,19) 110.5481 calculate D2E/DX2 analytically ! ! A32 A(13,18,20) 110.3315 calculate D2E/DX2 analytically ! ! A33 A(13,18,21) 109.9936 calculate D2E/DX2 analytically ! ! A34 A(19,18,20) 109.0459 calculate D2E/DX2 analytically ! ! A35 A(19,18,21) 108.4461 calculate D2E/DX2 analytically ! ! A36 A(20,18,21) 108.4215 calculate D2E/DX2 analytically ! ! A37 A(13,22,23) 110.0177 calculate D2E/DX2 analytically ! ! A38 A(13,22,24) 110.4273 calculate D2E/DX2 analytically ! ! A39 A(13,22,25) 110.0527 calculate D2E/DX2 analytically ! ! A40 A(23,22,24) 108.7284 calculate D2E/DX2 analytically ! ! A41 A(23,22,25) 108.8125 calculate D2E/DX2 analytically ! ! A42 A(24,22,25) 108.762 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 178.6962 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,10) 68.048 calculate D2E/DX2 analytically ! ! D3 D(3,1,5,6) -62.015 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,10) -172.6632 calculate D2E/DX2 analytically ! ! D5 D(4,1,5,6) 59.1472 calculate D2E/DX2 analytically ! ! D6 D(4,1,5,10) -51.501 calculate D2E/DX2 analytically ! ! D7 D(1,5,6,7) 179.6281 calculate D2E/DX2 analytically ! ! D8 D(1,5,6,8) -61.2377 calculate D2E/DX2 analytically ! ! D9 D(1,5,6,9) 60.2504 calculate D2E/DX2 analytically ! ! D10 D(10,5,6,7) -61.8254 calculate D2E/DX2 analytically ! ! D11 D(10,5,6,8) 57.3088 calculate D2E/DX2 analytically ! ! D12 D(10,5,6,9) 178.797 calculate D2E/DX2 analytically ! ! D13 D(1,5,10,11) 78.6799 calculate D2E/DX2 analytically ! ! D14 D(6,5,10,11) -39.5468 calculate D2E/DX2 analytically ! ! D15 D(5,10,11,12) -34.4196 calculate D2E/DX2 analytically ! ! D16 D(10,11,12,13) -118.8721 calculate D2E/DX2 analytically ! ! D17 D(11,12,13,14) -178.7387 calculate D2E/DX2 analytically ! ! D18 D(11,12,13,18) 62.7965 calculate D2E/DX2 analytically ! ! D19 D(11,12,13,22) -60.4762 calculate D2E/DX2 analytically ! ! D20 D(12,13,14,15) 179.5098 calculate D2E/DX2 analytically ! ! D21 D(12,13,14,16) -60.7057 calculate D2E/DX2 analytically ! ! D22 D(12,13,14,17) 59.6274 calculate D2E/DX2 analytically ! ! D23 D(18,13,14,15) -62.4855 calculate D2E/DX2 analytically ! ! D24 D(18,13,14,16) 57.2991 calculate D2E/DX2 analytically ! ! D25 D(18,13,14,17) 177.6322 calculate D2E/DX2 analytically ! ! D26 D(22,13,14,15) 62.2346 calculate D2E/DX2 analytically ! ! D27 D(22,13,14,16) -177.9809 calculate D2E/DX2 analytically ! ! D28 D(22,13,14,17) -57.6478 calculate D2E/DX2 analytically ! ! D29 D(12,13,18,19) -63.287 calculate D2E/DX2 analytically ! ! D30 D(12,13,18,20) 57.4131 calculate D2E/DX2 analytically ! ! D31 D(12,13,18,21) 176.9796 calculate D2E/DX2 analytically ! ! D32 D(14,13,18,19) -176.4035 calculate D2E/DX2 analytically ! ! D33 D(14,13,18,20) -55.7034 calculate D2E/DX2 analytically ! ! D34 D(14,13,18,21) 63.863 calculate D2E/DX2 analytically ! ! D35 D(22,13,18,19) 59.0223 calculate D2E/DX2 analytically ! ! D36 D(22,13,18,20) 179.7224 calculate D2E/DX2 analytically ! ! D37 D(22,13,18,21) -60.7111 calculate D2E/DX2 analytically ! ! D38 D(12,13,22,23) -55.5502 calculate D2E/DX2 analytically ! ! D39 D(12,13,22,24) 64.4727 calculate D2E/DX2 analytically ! ! D40 D(12,13,22,25) -175.4402 calculate D2E/DX2 analytically ! ! D41 D(14,13,22,23) 57.2337 calculate D2E/DX2 analytically ! ! D42 D(14,13,22,24) 177.2566 calculate D2E/DX2 analytically ! ! D43 D(14,13,22,25) -62.6563 calculate D2E/DX2 analytically ! ! D44 D(18,13,22,23) -178.2381 calculate D2E/DX2 analytically ! ! D45 D(18,13,22,24) -58.2152 calculate D2E/DX2 analytically ! ! D46 D(18,13,22,25) 61.8719 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.296781 1.314771 -0.246311 2 1 0 -2.011410 1.754913 -1.198914 3 1 0 -3.222948 1.780312 0.104004 4 1 0 -1.504242 1.487599 0.488237 5 8 0 -2.485631 -0.067494 -0.453814 6 6 0 -2.832797 -0.734557 0.744369 7 1 0 -2.967398 -1.786230 0.505199 8 1 0 -2.033843 -0.631576 1.483650 9 1 0 -3.764593 -0.329987 1.149592 10 1 0 -0.908665 -0.933884 -0.834449 11 8 0 -0.050080 -1.351033 -0.635221 12 8 0 0.377150 -0.527008 0.446244 13 6 0 1.603005 0.125453 0.082428 14 6 0 1.935418 0.925630 1.332335 15 1 0 2.867512 1.469914 1.184412 16 1 0 1.143677 1.643329 1.548174 17 1 0 2.049190 0.261618 2.188296 18 6 0 1.383070 1.042078 -1.112449 19 1 0 1.084067 0.465854 -1.986033 20 1 0 0.609049 1.776867 -0.888872 21 1 0 2.304814 1.573804 -1.348942 22 6 0 2.675030 -0.915624 -0.205138 23 1 0 2.791602 -1.577681 0.652426 24 1 0 2.401654 -1.512541 -1.072670 25 1 0 3.628568 -0.425496 -0.403090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087481 0.000000 3 H 1.094182 1.779344 0.000000 4 H 1.094325 1.781897 1.785291 0.000000 5 O 1.410453 2.025149 2.066201 2.066131 0.000000 6 C 2.338483 3.263202 2.624281 2.601661 1.414616 7 H 3.260475 4.044454 3.598122 3.585954 2.026291 8 H 2.617282 3.590540 3.022349 2.400463 2.067864 9 H 2.609261 3.596657 2.416607 2.974928 2.067742 10 H 2.707253 2.928909 3.688286 2.822727 1.839112 11 O 3.507909 3.716378 4.518724 3.381505 2.759037 12 O 3.319892 3.690383 4.289704 2.756818 3.035913 13 C 4.090339 4.166649 5.101847 3.416885 4.128162 14 C 4.533769 4.761553 5.371035 3.586025 4.870554 15 H 5.361059 5.437403 6.193330 4.426874 5.805476 16 H 3.894211 4.184916 4.601284 2.856431 4.484055 17 H 5.091552 5.494688 5.869084 4.125544 5.258674 18 C 3.790232 3.469597 4.820804 3.331255 4.078210 19 H 3.895822 3.444301 4.964518 3.723617 3.921084 20 H 3.011688 2.638828 3.958537 2.538919 3.628772 21 H 4.738941 4.322626 5.719253 4.229843 5.142322 22 C 5.449335 5.484713 6.492286 4.870582 5.235798 23 H 5.921625 6.132093 6.910260 5.279884 5.599430 24 H 5.545435 5.492479 6.622959 5.166556 5.133877 25 H 6.177610 6.098923 7.215677 5.549787 6.124880 6 7 8 9 10 6 C 0.000000 7 H 1.086893 0.000000 8 H 1.093374 1.778234 0.000000 9 H 1.093676 1.780845 1.788308 0.000000 10 H 2.496934 2.599910 2.594416 3.529509 0.000000 11 O 3.166516 3.162388 2.990409 4.245668 0.975128 12 O 3.230435 3.574229 2.626791 4.205657 1.859850 13 C 4.566631 4.972107 3.970287 5.491573 2.875994 14 C 5.083089 5.663563 4.266477 5.839529 4.030082 15 H 6.127549 6.716397 5.341263 6.872094 4.910556 16 H 4.702424 5.454412 3.908452 5.305089 4.065837 17 H 5.187589 5.673857 4.238571 5.935401 4.394897 18 C 4.937382 5.435318 4.606098 5.787731 3.038710 19 H 4.923201 5.262365 4.792120 5.828809 2.693770 20 H 4.563007 5.237372 4.291193 5.265256 3.107184 21 H 6.008787 6.521034 5.631272 6.834091 4.108485 22 C 5.592003 5.753219 5.010606 6.606588 3.638576 23 H 5.687985 5.764655 4.987080 6.692355 4.039462 24 H 5.595208 5.602793 5.194661 6.660292 3.368947 25 H 6.569734 6.795833 5.972031 7.555049 4.585958 11 12 13 14 15 11 O 0.000000 12 O 1.425169 0.000000 13 C 2.329747 1.435544 0.000000 14 C 3.605090 2.307275 1.520872 0.000000 15 H 4.447601 3.276354 2.149633 1.089461 0.000000 16 H 3.893389 2.551897 2.159477 1.090198 1.770311 17 H 3.870378 2.540157 2.156919 1.089277 1.771274 18 C 2.829956 2.429698 1.521940 2.509107 2.768065 19 H 2.532206 2.720566 2.159560 3.456553 3.773663 20 H 3.206642 2.672855 2.158365 2.723531 3.081133 21 H 3.822250 3.369272 2.153852 2.783133 2.597173 22 C 2.792987 2.419829 1.521767 2.510193 2.767434 23 H 3.128028 2.641212 2.153678 2.731647 3.094609 24 H 2.495685 2.716061 2.157572 3.456314 3.769149 25 H 3.800388 3.362051 2.154571 2.775608 2.586880 16 17 18 19 20 16 H 0.000000 17 H 1.771676 0.000000 18 C 2.738198 3.456551 0.000000 19 H 3.725670 4.289312 1.088387 0.000000 20 H 2.498570 3.720074 1.090418 1.774305 0.000000 21 H 3.121915 3.781432 1.090079 1.767387 1.768761 22 C 3.459391 2.739726 2.514949 2.758846 3.461976 23 H 3.727321 2.508603 3.458595 3.748757 4.288605 24 H 4.290786 3.729044 2.750486 2.546432 3.750656 25 H 3.776526 3.111565 2.774748 3.126451 3.768804 21 22 23 24 25 21 H 0.000000 22 C 2.764525 0.000000 23 H 3.764876 1.089644 0.000000 24 H 3.100198 1.087960 1.769819 0.000000 25 H 2.577627 1.090250 1.772612 1.770684 0.000000 Stoichiometry C6H16O3 Framework group C1[X(C6H16O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.296773 1.314801 -0.246312 2 1 0 -2.011399 1.754941 -1.198915 3 1 0 -3.222937 1.780349 0.104003 4 1 0 -1.504234 1.487624 0.488236 5 8 0 -2.485634 -0.067462 -0.453815 6 6 0 -2.832805 -0.734522 0.744368 7 1 0 -2.967415 -1.786194 0.505197 8 1 0 -2.033851 -0.631547 1.483648 9 1 0 -3.764599 -0.329945 1.149590 10 1 0 -0.908676 -0.933864 -0.834450 11 8 0 -0.050094 -1.351020 -0.635222 12 8 0 0.377143 -0.526999 0.446242 13 6 0 1.603003 0.125453 0.082427 14 6 0 1.935422 0.925628 1.332334 15 1 0 2.867521 1.469904 1.184411 16 1 0 1.143687 1.643333 1.548173 17 1 0 2.049189 0.261615 2.188294 18 6 0 1.383075 1.042080 -1.112450 19 1 0 1.084068 0.465859 -1.986034 20 1 0 0.609060 1.776875 -0.888874 21 1 0 2.304823 1.573799 -1.348944 22 6 0 2.675020 -0.915632 -0.205139 23 1 0 2.791587 -1.577690 0.652425 24 1 0 2.401639 -1.512547 -1.072671 25 1 0 3.628561 -0.425512 -0.403091 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4833929 0.8175391 0.7641150 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 895 symmetry adapted cartesian basis functions of A symmetry. There are 782 symmetry adapted basis functions of A symmetry. 782 basis functions, 1080 primitive gaussians, 895 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 526.7665217403 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 782 RedAO= T EigKep= 1.89D-06 NBF= 782 NBsUse= 782 1.00D-06 EigRej= -1.00D+00 NBFU= 782 Initial guess from the checkpoint file: "dma-dme-conf1-default-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -463.816103499 A.U. after 1 cycles NFock= 1 Conv=0.67D-08 -V/T= 2.0054 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 782 NBasis= 782 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 782 NOA= 38 NOB= 38 NVA= 744 NVB= 744 **** Warning!!: The largest alpha MO coefficient is 0.13144823D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 26 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 3.62D-14 1.28D-09 XBig12= 3.97D+01 7.30D-01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 3.62D-14 1.28D-09 XBig12= 3.58D+00 1.79D-01. 75 vectors produced by pass 2 Test12= 3.62D-14 1.28D-09 XBig12= 7.95D-02 2.15D-02. 75 vectors produced by pass 3 Test12= 3.62D-14 1.28D-09 XBig12= 7.54D-04 2.84D-03. 75 vectors produced by pass 4 Test12= 3.62D-14 1.28D-09 XBig12= 4.95D-06 2.06D-04. 75 vectors produced by pass 5 Test12= 3.62D-14 1.28D-09 XBig12= 2.33D-08 1.14D-05. 57 vectors produced by pass 6 Test12= 3.62D-14 1.28D-09 XBig12= 1.05D-10 7.81D-07. 3 vectors produced by pass 7 Test12= 3.62D-14 1.28D-09 XBig12= 4.24D-13 4.41D-08. 3 vectors produced by pass 8 Test12= 3.62D-14 1.28D-09 XBig12= 7.88D-15 7.17D-09. 3 vectors produced by pass 9 Test12= 3.62D-14 1.28D-09 XBig12= 3.33D-15 3.83D-09. 3 vectors produced by pass 10 Test12= 3.62D-14 1.28D-09 XBig12= 1.86D-14 8.41D-09. 3 vectors produced by pass 11 Test12= 3.62D-14 1.28D-09 XBig12= 2.27D-15 3.27D-09. 3 vectors produced by pass 12 Test12= 3.62D-14 1.28D-09 XBig12= 1.26D-14 9.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 525 with 78 vectors. Isotropic polarizability for W= 0.000000 93.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.66902 -19.65473 -19.64600 -10.59307 -10.58578 Alpha occ. eigenvalues -- -10.58159 -10.52690 -10.52184 -10.51635 -1.24239 Alpha occ. eigenvalues -- -1.17585 -1.01794 -0.87789 -0.82774 -0.78593 Alpha occ. eigenvalues -- -0.78243 -0.73951 -0.64045 -0.60292 -0.56302 Alpha occ. eigenvalues -- -0.55811 -0.55641 -0.54898 -0.53653 -0.50754 Alpha occ. eigenvalues -- -0.48505 -0.46830 -0.45394 -0.45179 -0.44967 Alpha occ. eigenvalues -- -0.44045 -0.42885 -0.41308 -0.40670 -0.39080 Alpha occ. eigenvalues -- -0.36910 -0.34715 -0.32478 Alpha virt. eigenvalues -- -0.00741 0.00272 0.00684 0.00814 0.01968 Alpha virt. eigenvalues -- 0.02110 0.02491 0.02959 0.03000 0.04189 Alpha virt. eigenvalues -- 0.04355 0.04952 0.05014 0.05159 0.06115 Alpha virt. eigenvalues -- 0.06831 0.07056 0.07553 0.08786 0.08938 Alpha virt. eigenvalues -- 0.09059 0.09312 0.09407 0.09999 0.10156 Alpha virt. eigenvalues -- 0.10386 0.10464 0.10709 0.11022 0.11479 Alpha virt. eigenvalues -- 0.11632 0.12159 0.12426 0.12890 0.13289 Alpha virt. eigenvalues -- 0.13455 0.13754 0.13892 0.14399 0.14624 Alpha virt. eigenvalues -- 0.15394 0.15866 0.16309 0.16955 0.17770 Alpha virt. eigenvalues -- 0.18354 0.18643 0.18915 0.19346 0.20517 Alpha virt. eigenvalues -- 0.20562 0.21230 0.21924 0.22256 0.22619 Alpha virt. eigenvalues -- 0.22922 0.23578 0.23896 0.24237 0.24571 Alpha virt. eigenvalues -- 0.24965 0.25494 0.25747 0.26349 0.27226 Alpha virt. eigenvalues -- 0.27508 0.27684 0.28284 0.28406 0.28488 Alpha virt. eigenvalues -- 0.28973 0.29113 0.29571 0.29888 0.30110 Alpha virt. eigenvalues -- 0.30353 0.30598 0.30860 0.31665 0.32141 Alpha virt. eigenvalues -- 0.32329 0.32865 0.33242 0.33522 0.33826 Alpha virt. eigenvalues -- 0.33949 0.34262 0.34611 0.35047 0.35258 Alpha virt. eigenvalues -- 0.35821 0.36153 0.36477 0.36556 0.37010 Alpha virt. eigenvalues -- 0.37473 0.38181 0.38306 0.38939 0.39063 Alpha virt. eigenvalues -- 0.39515 0.40058 0.40177 0.40269 0.40994 Alpha virt. eigenvalues -- 0.41537 0.41779 0.42538 0.42773 0.43123 Alpha virt. eigenvalues -- 0.43572 0.44348 0.44590 0.44968 0.45289 Alpha virt. eigenvalues -- 0.45410 0.45964 0.46415 0.46955 0.47518 Alpha virt. eigenvalues -- 0.47641 0.47883 0.48887 0.49200 0.49661 Alpha virt. eigenvalues -- 0.50169 0.50701 0.50934 0.51094 0.51348 Alpha virt. eigenvalues -- 0.51880 0.52653 0.52804 0.53366 0.54559 Alpha virt. eigenvalues -- 0.54814 0.55059 0.55903 0.56011 0.56349 Alpha virt. eigenvalues -- 0.56887 0.57149 0.57566 0.58476 0.59463 Alpha virt. eigenvalues -- 0.59795 0.59968 0.60996 0.61573 0.62285 Alpha virt. eigenvalues -- 0.62854 0.63341 0.64411 0.65837 0.66402 Alpha virt. eigenvalues -- 0.67293 0.67699 0.68111 0.68593 0.68670 Alpha virt. eigenvalues -- 0.69045 0.69445 0.70576 0.71082 0.71675 Alpha virt. eigenvalues -- 0.72279 0.72560 0.73126 0.73648 0.73956 Alpha virt. eigenvalues -- 0.74456 0.74989 0.75113 0.75588 0.76406 Alpha virt. eigenvalues -- 0.77336 0.77580 0.78186 0.78402 0.79299 Alpha virt. eigenvalues -- 0.80073 0.80250 0.80974 0.81804 0.82226 Alpha virt. eigenvalues -- 0.82583 0.83170 0.84127 0.84463 0.84917 Alpha virt. eigenvalues -- 0.85589 0.86445 0.86745 0.86814 0.87050 Alpha virt. eigenvalues -- 0.87461 0.88182 0.88485 0.88869 0.89522 Alpha virt. eigenvalues -- 0.90026 0.90212 0.90490 0.91000 0.92134 Alpha virt. eigenvalues -- 0.92697 0.92874 0.93100 0.93634 0.94623 Alpha virt. eigenvalues -- 0.94762 0.95440 0.96330 0.96534 0.97016 Alpha virt. eigenvalues -- 0.97300 0.98558 0.99861 0.99935 1.00282 Alpha virt. eigenvalues -- 1.01256 1.02054 1.02120 1.02997 1.03320 Alpha virt. eigenvalues -- 1.04414 1.05256 1.05301 1.05616 1.06177 Alpha virt. eigenvalues -- 1.06801 1.07285 1.07901 1.09284 1.09589 Alpha virt. eigenvalues -- 1.10082 1.10183 1.10591 1.11266 1.11304 Alpha virt. eigenvalues -- 1.12067 1.13269 1.13519 1.13882 1.14536 Alpha virt. eigenvalues -- 1.15375 1.16064 1.16436 1.16867 1.17136 Alpha virt. eigenvalues -- 1.17396 1.17859 1.18528 1.19866 1.20398 Alpha virt. eigenvalues -- 1.20951 1.21910 1.22387 1.22825 1.23784 Alpha virt. eigenvalues -- 1.24369 1.24821 1.25629 1.26077 1.26794 Alpha virt. eigenvalues -- 1.28050 1.28955 1.29275 1.29880 1.30681 Alpha virt. eigenvalues -- 1.31788 1.32286 1.32455 1.33343 1.33518 Alpha virt. eigenvalues -- 1.34343 1.34959 1.35315 1.36562 1.36916 Alpha virt. eigenvalues -- 1.37907 1.38812 1.39587 1.39683 1.40011 Alpha virt. eigenvalues -- 1.40983 1.42119 1.42465 1.42920 1.43476 Alpha virt. eigenvalues -- 1.44135 1.44764 1.45728 1.46216 1.46894 Alpha virt. eigenvalues -- 1.47712 1.48392 1.49268 1.49518 1.50063 Alpha virt. eigenvalues -- 1.50359 1.50661 1.51359 1.51855 1.52512 Alpha virt. eigenvalues -- 1.52850 1.53495 1.54000 1.54946 1.55546 Alpha virt. eigenvalues -- 1.56084 1.56702 1.57077 1.58111 1.58159 Alpha virt. eigenvalues -- 1.58761 1.58923 1.59148 1.60220 1.60629 Alpha virt. eigenvalues -- 1.61267 1.61528 1.62032 1.62706 1.63319 Alpha virt. eigenvalues -- 1.64060 1.64423 1.65335 1.66921 1.67044 Alpha virt. eigenvalues -- 1.67542 1.67964 1.69610 1.70151 1.70721 Alpha virt. eigenvalues -- 1.71381 1.71666 1.72395 1.73250 1.74037 Alpha virt. eigenvalues -- 1.74575 1.75276 1.75877 1.76889 1.77826 Alpha virt. eigenvalues -- 1.78679 1.79037 1.80116 1.80607 1.81079 Alpha virt. eigenvalues -- 1.81991 1.82804 1.83619 1.84472 1.85114 Alpha virt. eigenvalues -- 1.86369 1.87401 1.87808 1.89056 1.89520 Alpha virt. eigenvalues -- 1.90459 1.90966 1.92115 1.92863 1.94071 Alpha virt. eigenvalues -- 1.94901 1.95269 1.95854 1.96852 1.97799 Alpha virt. eigenvalues -- 1.98820 1.99036 1.99319 2.01242 2.01554 Alpha virt. eigenvalues -- 2.01917 2.03298 2.03401 2.04239 2.05129 Alpha virt. eigenvalues -- 2.05817 2.06875 2.07013 2.07920 2.08265 Alpha virt. eigenvalues -- 2.09421 2.10577 2.11545 2.12314 2.12613 Alpha virt. eigenvalues -- 2.14357 2.15241 2.15635 2.17636 2.18120 Alpha virt. eigenvalues -- 2.18920 2.20528 2.21323 2.22014 2.23546 Alpha virt. eigenvalues -- 2.24963 2.26266 2.27729 2.28034 2.28757 Alpha virt. eigenvalues -- 2.32123 2.33050 2.33576 2.34026 2.36388 Alpha virt. eigenvalues -- 2.37215 2.37780 2.41160 2.42738 2.43587 Alpha virt. eigenvalues -- 2.45206 2.47117 2.48279 2.50336 2.52409 Alpha virt. eigenvalues -- 2.52479 2.53606 2.55574 2.56558 2.59099 Alpha virt. eigenvalues -- 2.60063 2.61164 2.62436 2.63485 2.64445 Alpha virt. eigenvalues -- 2.65190 2.70577 2.71374 2.72987 2.73650 Alpha virt. eigenvalues -- 2.77660 2.78000 2.80098 2.80834 2.83856 Alpha virt. eigenvalues -- 2.84286 2.86086 2.87588 2.90981 2.93431 Alpha virt. eigenvalues -- 2.95836 2.96975 2.97998 3.00993 3.02748 Alpha virt. eigenvalues -- 3.03474 3.04786 3.08349 3.08993 3.11105 Alpha virt. eigenvalues -- 3.13948 3.15801 3.15889 3.18406 3.19066 Alpha virt. eigenvalues -- 3.20150 3.22962 3.23101 3.23400 3.24781 Alpha virt. eigenvalues -- 3.25126 3.26544 3.27434 3.30691 3.31858 Alpha virt. eigenvalues -- 3.33050 3.33748 3.34409 3.36084 3.37219 Alpha virt. eigenvalues -- 3.38234 3.38347 3.39409 3.41775 3.42737 Alpha virt. eigenvalues -- 3.43671 3.44386 3.45388 3.46251 3.48562 Alpha virt. eigenvalues -- 3.48943 3.49166 3.50003 3.50876 3.50995 Alpha virt. eigenvalues -- 3.52216 3.52690 3.53384 3.53743 3.54736 Alpha virt. eigenvalues -- 3.56081 3.56689 3.57704 3.58608 3.58969 Alpha virt. eigenvalues -- 3.59452 3.60367 3.61194 3.61899 3.63108 Alpha virt. eigenvalues -- 3.63578 3.65165 3.66129 3.66800 3.67125 Alpha virt. eigenvalues -- 3.68406 3.69081 3.69648 3.70859 3.72237 Alpha virt. eigenvalues -- 3.72755 3.73649 3.74128 3.76206 3.77343 Alpha virt. eigenvalues -- 3.78114 3.79530 3.80222 3.80718 3.81687 Alpha virt. eigenvalues -- 3.82951 3.83949 3.85066 3.85829 3.86464 Alpha virt. eigenvalues -- 3.87227 3.87690 3.88224 3.89051 3.90559 Alpha virt. eigenvalues -- 3.91768 3.92465 3.92993 3.93832 3.94589 Alpha virt. eigenvalues -- 3.95206 3.96073 3.96302 3.97960 3.99513 Alpha virt. eigenvalues -- 4.00271 4.02009 4.02726 4.04622 4.04800 Alpha virt. eigenvalues -- 4.06530 4.07731 4.08327 4.09714 4.10314 Alpha virt. eigenvalues -- 4.10745 4.13155 4.14453 4.16363 4.16857 Alpha virt. eigenvalues -- 4.18005 4.18766 4.21158 4.21937 4.23754 Alpha virt. eigenvalues -- 4.26655 4.26958 4.27791 4.29326 4.30151 Alpha virt. eigenvalues -- 4.31291 4.31835 4.32776 4.33082 4.34785 Alpha virt. eigenvalues -- 4.37102 4.38154 4.38667 4.40183 4.41716 Alpha virt. eigenvalues -- 4.43578 4.45376 4.46726 4.47852 4.48541 Alpha virt. eigenvalues -- 4.49677 4.50740 4.50999 4.51927 4.53309 Alpha virt. eigenvalues -- 4.54534 4.54924 4.55644 4.55868 4.56964 Alpha virt. eigenvalues -- 4.57964 4.59059 4.61112 4.63508 4.63741 Alpha virt. eigenvalues -- 4.65486 4.66371 4.67199 4.69301 4.70720 Alpha virt. eigenvalues -- 4.71057 4.71819 4.73460 4.73796 4.74461 Alpha virt. eigenvalues -- 4.75876 4.76585 4.78287 4.79405 4.81894 Alpha virt. eigenvalues -- 4.83371 4.85212 4.87027 4.88766 4.89762 Alpha virt. eigenvalues -- 4.90192 4.91947 4.92323 4.93635 4.95218 Alpha virt. eigenvalues -- 4.95803 4.97190 4.97807 4.99000 4.99229 Alpha virt. eigenvalues -- 5.00072 5.00290 5.02931 5.03786 5.05789 Alpha virt. eigenvalues -- 5.06278 5.08451 5.09740 5.12450 5.13144 Alpha virt. eigenvalues -- 5.15301 5.16974 5.17593 5.18541 5.20369 Alpha virt. eigenvalues -- 5.22685 5.23704 5.24547 5.26860 5.27564 Alpha virt. eigenvalues -- 5.28594 5.30723 5.32316 5.33307 5.34417 Alpha virt. eigenvalues -- 5.35968 5.36838 5.37998 5.39232 5.42567 Alpha virt. eigenvalues -- 5.42832 5.45590 5.46604 5.50013 5.50106 Alpha virt. eigenvalues -- 5.50722 5.60746 5.66300 5.67496 5.67758 Alpha virt. eigenvalues -- 5.68629 5.69664 5.70342 5.71158 5.72053 Alpha virt. eigenvalues -- 5.74589 5.75111 5.78095 5.83408 5.84929 Alpha virt. eigenvalues -- 5.87323 5.90571 5.92367 5.93218 5.94264 Alpha virt. eigenvalues -- 5.97283 6.09546 6.19255 6.22175 6.25793 Alpha virt. eigenvalues -- 6.27416 6.34336 6.35275 6.37065 6.37826 Alpha virt. eigenvalues -- 6.40822 6.42267 6.44683 6.45146 6.50222 Alpha virt. eigenvalues -- 6.53713 6.55091 6.61977 6.63319 6.66940 Alpha virt. eigenvalues -- 6.70261 6.70631 6.75296 6.78254 6.84644 Alpha virt. eigenvalues -- 6.89130 6.92021 6.92843 6.95075 6.97082 Alpha virt. eigenvalues -- 6.99746 7.01122 7.06816 7.09618 7.14904 Alpha virt. eigenvalues -- 7.18033 7.20578 7.23552 7.24798 7.34612 Alpha virt. eigenvalues -- 7.36751 7.38203 7.50691 7.58582 7.71770 Alpha virt. eigenvalues -- 7.76602 7.82212 7.85583 8.16728 8.38875 Alpha virt. eigenvalues -- 15.34969 15.83973 16.22994 17.48369 17.56266 Alpha virt. eigenvalues -- 17.71809 17.91931 18.02945 19.47593 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.972843 0.351289 0.510657 0.114389 0.016829 0.025660 2 H 0.351289 0.318363 -0.012937 -0.009870 0.012860 0.002642 3 H 0.510657 -0.012937 0.429919 -0.051416 -0.070414 -0.005017 4 H 0.114389 -0.009870 -0.051416 0.409387 -0.001353 -0.033388 5 O 0.016829 0.012860 -0.070414 -0.001353 8.413970 0.045940 6 C 0.025660 0.002642 -0.005017 -0.033388 0.045940 5.848856 7 H 0.012146 0.002358 -0.000026 -0.004853 -0.007362 0.359561 8 H -0.006597 -0.004833 0.002953 -0.004887 -0.003196 0.272841 9 H -0.032810 0.003366 -0.007824 0.003736 -0.043428 0.446280 10 H 0.001785 0.007810 -0.000579 0.003795 -0.054245 0.010380 11 O 0.007413 0.000984 0.001662 0.009595 -0.080085 -0.013832 12 O -0.005166 -0.000035 -0.000347 -0.021323 0.000952 0.013876 13 C -0.001601 -0.007118 0.002655 0.010362 -0.017438 -0.005967 14 C -0.008931 0.003945 -0.001844 -0.007704 -0.002299 0.008351 15 H 0.000016 0.000056 0.000016 -0.000930 0.000340 -0.000005 16 H 0.004877 0.003865 -0.000130 -0.001369 -0.002346 0.002871 17 H -0.002303 0.000283 -0.000284 -0.002483 -0.001444 0.003013 18 C -0.016031 0.002177 -0.002708 -0.018056 0.019698 0.003092 19 H -0.001654 0.001550 -0.000045 -0.007938 0.000595 0.002959 20 H -0.009742 -0.015990 -0.001078 0.007627 0.014055 -0.003296 21 H 0.001430 0.003312 0.000109 -0.002784 -0.003737 0.000782 22 C 0.007983 0.001719 0.001291 0.001048 -0.006876 -0.005116 23 H 0.001008 -0.000073 0.000124 0.000297 0.000052 -0.000766 24 H 0.000395 0.000335 0.000030 -0.000169 -0.000335 -0.000523 25 H 0.000424 0.000052 0.000074 -0.000050 -0.000175 -0.000315 7 8 9 10 11 12 1 C 0.012146 -0.006597 -0.032810 0.001785 0.007413 -0.005166 2 H 0.002358 -0.004833 0.003366 0.007810 0.000984 -0.000035 3 H -0.000026 0.002953 -0.007824 -0.000579 0.001662 -0.000347 4 H -0.004853 -0.004887 0.003736 0.003795 0.009595 -0.021323 5 O -0.007362 -0.003196 -0.043428 -0.054245 -0.080085 0.000952 6 C 0.359561 0.272841 0.446280 0.010380 -0.013832 0.013876 7 H 0.281443 0.007574 -0.005502 -0.011165 0.019888 -0.002623 8 H 0.007574 0.283912 -0.003634 0.000675 0.005013 -0.015217 9 H -0.005502 -0.003634 0.374165 0.008983 -0.004082 0.006945 10 H -0.011165 0.000675 0.008983 0.544339 0.061803 0.039282 11 O 0.019888 0.005013 -0.004082 0.061803 8.809722 -0.183822 12 O -0.002623 -0.015217 0.006945 0.039282 -0.183822 8.778190 13 C -0.003869 -0.002353 0.000686 -0.041339 -0.017272 -0.267832 14 C 0.000945 0.000635 0.001068 0.004929 0.005996 0.005814 15 H -0.000032 0.000325 -0.000032 0.000298 0.000885 -0.001260 16 H 0.000157 -0.000629 0.001265 0.002562 -0.000468 0.001745 17 H 0.000264 -0.000236 0.000369 0.000040 -0.001093 0.033121 18 C 0.000463 0.000533 -0.001036 -0.005249 0.001034 0.106011 19 H 0.000465 0.000090 0.000292 -0.012577 0.011654 0.024984 20 H -0.000372 0.001346 -0.001284 -0.011023 -0.014403 0.032611 21 H 0.000114 -0.000560 0.000111 0.003848 0.002725 -0.002815 22 C 0.000185 -0.000167 0.000172 0.004171 -0.043219 -0.113069 23 H -0.000070 -0.000076 -0.000071 -0.000192 0.000483 0.006248 24 H 0.000040 -0.000216 -0.000008 0.002439 -0.011724 -0.013287 25 H -0.000031 0.000209 0.000002 0.000474 0.001811 0.017168 13 14 15 16 17 18 1 C -0.001601 -0.008931 0.000016 0.004877 -0.002303 -0.016031 2 H -0.007118 0.003945 0.000056 0.003865 0.000283 0.002177 3 H 0.002655 -0.001844 0.000016 -0.000130 -0.000284 -0.002708 4 H 0.010362 -0.007704 -0.000930 -0.001369 -0.002483 -0.018056 5 O -0.017438 -0.002299 0.000340 -0.002346 -0.001444 0.019698 6 C -0.005967 0.008351 -0.000005 0.002871 0.003013 0.003092 7 H -0.003869 0.000945 -0.000032 0.000157 0.000264 0.000463 8 H -0.002353 0.000635 0.000325 -0.000629 -0.000236 0.000533 9 H 0.000686 0.001068 -0.000032 0.001265 0.000369 -0.001036 10 H -0.041339 0.004929 0.000298 0.002562 0.000040 -0.005249 11 O -0.017272 0.005996 0.000885 -0.000468 -0.001093 0.001034 12 O -0.267832 0.005814 -0.001260 0.001745 0.033121 0.106011 13 C 6.016664 -0.405080 -0.056255 -0.098607 -0.159804 -0.157523 14 C -0.405080 6.409293 0.502353 0.374868 0.545450 0.084955 15 H -0.056255 0.502353 0.386406 -0.006344 0.024778 -0.002028 16 H -0.098607 0.374868 -0.006344 0.436665 -0.021362 -0.036810 17 H -0.159804 0.545450 0.024778 -0.021362 0.461848 0.034287 18 C -0.157523 0.084955 -0.002028 -0.036810 0.034287 5.851564 19 H -0.107780 0.079511 0.007700 -0.003165 0.010695 0.437760 20 H 0.085163 -0.102532 -0.005624 -0.027586 -0.011018 0.299907 21 H -0.149765 0.021085 -0.001892 0.008096 0.004953 0.496803 22 C -0.334628 -0.207943 -0.053033 0.048558 -0.109976 -0.083475 23 H -0.111085 -0.054631 -0.008319 0.002178 -0.023829 0.000565 24 H -0.061883 0.017509 -0.000631 0.005403 -0.002837 -0.036356 25 H -0.057552 -0.037466 -0.003356 0.002794 -0.008268 0.000338 19 20 21 22 23 24 1 C -0.001654 -0.009742 0.001430 0.007983 0.001008 0.000395 2 H 0.001550 -0.015990 0.003312 0.001719 -0.000073 0.000335 3 H -0.000045 -0.001078 0.000109 0.001291 0.000124 0.000030 4 H -0.007938 0.007627 -0.002784 0.001048 0.000297 -0.000169 5 O 0.000595 0.014055 -0.003737 -0.006876 0.000052 -0.000335 6 C 0.002959 -0.003296 0.000782 -0.005116 -0.000766 -0.000523 7 H 0.000465 -0.000372 0.000114 0.000185 -0.000070 0.000040 8 H 0.000090 0.001346 -0.000560 -0.000167 -0.000076 -0.000216 9 H 0.000292 -0.001284 0.000111 0.000172 -0.000071 -0.000008 10 H -0.012577 -0.011023 0.003848 0.004171 -0.000192 0.002439 11 O 0.011654 -0.014403 0.002725 -0.043219 0.000483 -0.011724 12 O 0.024984 0.032611 -0.002815 -0.113069 0.006248 -0.013287 13 C -0.107780 0.085163 -0.149765 -0.334628 -0.111085 -0.061883 14 C 0.079511 -0.102532 0.021085 -0.207943 -0.054631 0.017509 15 H 0.007700 -0.005624 -0.001892 -0.053033 -0.008319 -0.000631 16 H -0.003165 -0.027586 0.008096 0.048558 0.002178 0.005403 17 H 0.010695 -0.011018 0.004953 -0.109976 -0.023829 -0.002837 18 C 0.437760 0.299907 0.496803 -0.083475 0.000565 -0.036356 19 H 0.522884 -0.044010 -0.019678 -0.127737 -0.012942 -0.018371 20 H -0.044010 0.589885 -0.125488 0.044739 0.005731 -0.005786 21 H -0.019678 -0.125488 0.655768 -0.017490 0.000120 0.006264 22 C -0.127737 0.044739 -0.017490 6.871108 0.555731 0.454045 23 H -0.012942 0.005731 0.000120 0.555731 0.419553 0.007541 24 H -0.018371 -0.005786 0.006264 0.454045 0.007541 0.368535 25 H -0.003102 0.008815 -0.013235 0.455193 0.009648 -0.002710 25 1 C 0.000424 2 H 0.000052 3 H 0.000074 4 H -0.000050 5 O -0.000175 6 C -0.000315 7 H -0.000031 8 H 0.000209 9 H 0.000002 10 H 0.000474 11 O 0.001811 12 O 0.017168 13 C -0.057552 14 C -0.037466 15 H -0.003356 16 H 0.002794 17 H -0.008268 18 C 0.000338 19 H -0.003102 20 H 0.008815 21 H -0.013235 22 C 0.455193 23 H 0.009648 24 H -0.002710 25 H 0.427253 Mulliken charges: 1 1 C -0.944311 2 H 0.333890 3 H 0.205158 4 H 0.608336 5 O -0.230557 6 C -0.978877 7 H 0.350302 8 H 0.466495 9 H 0.252273 10 H 0.438757 11 O -0.570667 12 O -0.440152 13 C 1.949223 14 C -1.238279 15 H 0.216567 16 H 0.302911 17 H 0.225835 18 C -0.979913 19 H 0.257861 20 H 0.289357 21 H 0.131924 22 C -1.343213 23 H 0.202779 24 H 0.292301 25 H 0.202004 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.203073 5 O -0.230557 6 C 0.090192 11 O -0.131910 12 O -0.440152 13 C 1.949223 14 C -0.492966 18 C -0.300772 22 C -0.646131 APT charges: 1 1 C 0.424905 2 H 0.004290 3 H -0.041246 4 H -0.018690 5 O -0.786642 6 C 0.435736 7 H 0.008577 8 H -0.004269 9 H -0.037307 10 H 0.406642 11 O -0.418445 12 O -0.402117 13 C 0.509480 14 C -0.011101 15 H 0.000604 16 H -0.006203 17 H 0.003059 18 C -0.044632 19 H 0.013690 20 H -0.011321 21 H 0.001408 22 C -0.035332 23 H -0.004293 24 H 0.016101 25 H -0.002895 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.369260 5 O -0.786642 6 C 0.402736 11 O -0.011803 12 O -0.402117 13 C 0.509480 14 C -0.013641 18 C -0.040854 22 C -0.026419 Electronic spatial extent (au): = 1706.1408 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4979 Y= 2.1106 Z= 0.6291 Tot= 2.2579 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.6662 YY= -59.1062 ZZ= -58.9183 XY= 0.3447 XZ= -2.2203 YZ= -1.0412 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2307 YY= -2.2093 ZZ= -2.0214 XY= 0.3447 XZ= -2.2203 YZ= -1.0412 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.3124 YYY= -3.5040 ZZZ= -2.8966 XYY= -10.5616 XXY= -0.2575 XXZ= 8.8785 XZZ= -3.6014 YZZ= -2.9763 YYZ= -0.4197 XYZ= 1.2833 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1524.2573 YYYY= -425.9471 ZZZZ= -306.6371 XXXY= 9.2840 XXXZ= -27.7369 YYYX= 2.2040 YYYZ= -0.8257 ZZZX= 8.1956 ZZZY= 0.4157 XXYY= -310.5119 XXZZ= -315.4566 YYZZ= -121.0453 XXYZ= -6.8326 YYXZ= 4.2646 ZZXY= -2.3910 N-N= 5.267665217403D+02 E-N=-2.137645747952D+03 KE= 4.613395793891D+02 Exact polarizability: 101.827 1.134 92.099 0.444 0.198 87.404 Approx polarizability: 106.818 2.415 107.376 1.286 2.734 106.998 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.3202 -1.0559 -0.0013 -0.0009 -0.0004 11.2958 Low frequencies --- 40.3381 46.6174 59.8118 Diagonal vibrational polarizability: 47.3358465 23.0916919 22.1317147 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 -- 40.3161 46.5796 59.8105 Red. masses -- 3.0815 3.1991 4.1302 Frc consts -- 0.0030 0.0041 0.0087 IR Inten -- 0.4644 2.0054 0.7872 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 0.21 -0.04 -0.01 0.12 0.12 0.08 -0.01 2 1 0.06 0.25 0.30 -0.13 0.05 0.12 0.09 0.06 -0.03 3 1 0.03 0.00 0.28 -0.01 -0.04 0.24 0.13 0.08 0.00 4 1 0.02 -0.06 0.26 0.03 -0.04 0.06 0.14 0.11 -0.03 5 8 0.05 0.11 -0.05 -0.04 0.00 0.06 0.13 0.07 0.04 6 6 -0.04 -0.11 -0.20 0.07 -0.07 0.05 0.19 0.11 0.07 7 1 -0.03 -0.06 -0.40 0.06 -0.06 0.00 0.21 0.09 0.12 8 1 -0.08 -0.25 -0.13 0.13 -0.10 -0.01 0.20 0.15 0.04 9 1 -0.06 -0.17 -0.19 0.10 -0.10 0.15 0.19 0.10 0.08 10 1 0.06 0.02 0.00 -0.03 0.05 -0.12 0.05 -0.11 -0.13 11 8 -0.01 -0.07 0.11 -0.01 0.08 -0.15 0.03 -0.13 -0.09 12 8 0.02 -0.02 0.06 -0.05 0.06 -0.11 -0.04 -0.16 -0.04 13 6 -0.01 0.00 -0.02 0.01 -0.01 -0.01 -0.10 -0.02 0.00 14 6 0.00 0.09 -0.08 -0.11 0.06 -0.03 -0.24 0.00 0.02 15 1 -0.01 0.09 -0.13 -0.04 -0.02 0.07 -0.28 0.09 0.07 16 1 -0.01 0.10 -0.12 -0.08 0.14 -0.19 -0.32 -0.07 -0.02 17 1 0.02 0.16 -0.03 -0.28 0.11 0.04 -0.22 0.01 0.02 18 6 -0.07 -0.09 -0.07 0.18 -0.07 -0.10 -0.15 -0.03 0.00 19 1 -0.04 -0.15 -0.04 0.34 -0.12 -0.12 -0.04 -0.06 -0.02 20 1 -0.11 -0.12 -0.11 0.11 -0.09 -0.26 -0.25 -0.13 -0.03 21 1 -0.10 -0.05 -0.11 0.20 -0.05 0.04 -0.20 0.08 0.05 22 6 0.01 0.01 0.03 0.00 -0.07 0.17 0.03 0.10 0.03 23 1 0.07 0.09 0.07 -0.09 0.01 0.25 0.09 0.12 0.03 24 1 0.00 -0.07 0.08 0.05 -0.14 0.21 0.10 0.06 0.03 25 1 -0.01 0.03 -0.05 0.03 -0.12 0.20 -0.03 0.21 0.03 4 5 6 A A A Frequencies -- 85.8617 113.8100 149.4636 Red. masses -- 2.5099 2.8567 1.6100 Frc consts -- 0.0109 0.0218 0.0212 IR Inten -- 0.6779 3.8606 7.8663 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.09 0.04 0.12 -0.04 -0.01 -0.03 0.01 0.03 2 1 0.43 -0.17 0.06 0.07 -0.02 -0.01 0.13 -0.01 0.07 3 1 0.33 0.10 -0.04 0.16 -0.02 0.07 -0.15 -0.06 -0.19 4 1 0.24 -0.25 0.10 0.18 -0.10 -0.06 -0.20 0.12 0.19 5 8 -0.01 -0.06 0.04 0.06 -0.03 -0.05 0.15 -0.02 0.06 6 6 -0.20 0.01 0.02 0.21 -0.08 -0.03 -0.06 0.01 0.00 7 1 -0.45 0.05 0.01 0.12 -0.06 -0.07 0.32 -0.06 0.07 8 1 -0.18 -0.18 0.04 0.32 -0.16 -0.15 -0.33 0.30 0.26 9 1 -0.10 0.24 0.02 0.29 -0.05 0.13 -0.31 -0.22 -0.35 10 1 -0.05 -0.09 0.04 -0.03 -0.02 -0.04 0.01 -0.06 -0.02 11 8 0.01 0.00 -0.04 -0.05 -0.01 0.08 0.02 -0.03 -0.01 12 8 -0.02 0.02 -0.03 -0.12 0.13 0.00 -0.04 0.04 -0.04 13 6 -0.02 0.03 -0.01 -0.07 0.03 0.00 -0.02 0.01 -0.02 14 6 -0.05 0.03 -0.01 0.01 -0.01 0.00 -0.01 -0.01 -0.01 15 1 -0.06 0.06 0.00 -0.01 0.02 -0.05 -0.04 0.04 -0.03 16 1 -0.06 0.01 -0.01 0.01 -0.02 0.09 -0.04 -0.05 0.02 17 1 -0.04 0.03 -0.01 0.08 -0.03 -0.02 0.04 -0.02 -0.03 18 6 0.01 0.03 -0.02 -0.01 0.06 0.01 0.03 0.02 -0.02 19 1 -0.05 0.03 0.00 -0.25 0.10 0.07 -0.08 0.03 0.01 20 1 0.06 0.08 -0.01 0.19 0.25 0.08 0.12 0.10 0.01 21 1 0.03 -0.03 -0.05 0.09 -0.16 -0.13 0.07 -0.09 -0.07 22 6 0.00 0.04 0.01 -0.16 -0.06 -0.01 -0.04 -0.02 0.00 23 1 -0.03 0.02 0.00 -0.34 -0.17 -0.08 -0.17 -0.10 -0.04 24 1 0.03 0.05 -0.02 -0.13 0.07 -0.11 0.02 0.06 -0.08 25 1 0.00 0.04 0.05 -0.08 -0.14 0.15 0.01 -0.06 0.14 7 8 9 A A A Frequencies -- 173.8491 216.2085 223.3683 Red. masses -- 1.4448 1.1944 1.8168 Frc consts -- 0.0257 0.0329 0.0534 IR Inten -- 4.3294 0.6957 5.7964 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 -0.02 0.07 -0.02 0.00 0.00 -0.01 -0.02 2 1 0.14 -0.06 -0.01 -0.27 0.03 -0.08 0.26 -0.06 0.03 3 1 0.03 -0.02 -0.11 0.22 -0.01 0.37 -0.10 0.02 -0.30 4 1 0.00 -0.01 0.04 0.34 -0.10 -0.28 -0.20 0.03 0.18 5 8 0.07 -0.04 0.00 -0.05 0.00 -0.02 0.04 -0.01 0.00 6 6 0.03 -0.02 -0.01 -0.01 0.00 -0.01 0.03 -0.03 0.00 7 1 0.15 -0.05 0.02 0.38 -0.07 0.08 -0.07 -0.01 -0.04 8 1 -0.05 0.08 0.06 -0.15 0.32 0.10 0.08 -0.12 -0.04 9 1 -0.05 -0.10 -0.11 -0.20 -0.26 -0.18 0.09 0.04 0.05 10 1 -0.07 0.11 0.05 -0.03 0.07 0.03 -0.09 0.21 0.06 11 8 -0.06 0.09 -0.01 -0.03 0.05 -0.02 -0.08 0.15 -0.07 12 8 -0.01 0.00 0.03 0.01 -0.02 0.02 0.02 -0.05 0.04 13 6 -0.02 0.00 0.01 0.00 -0.01 0.01 0.01 -0.03 0.03 14 6 0.03 0.00 0.00 0.00 0.01 0.00 0.02 0.04 -0.02 15 1 0.19 -0.25 0.08 -0.07 0.11 -0.06 -0.19 0.34 -0.22 16 1 0.19 0.22 -0.14 -0.06 -0.08 0.06 -0.17 -0.23 0.16 17 1 -0.25 0.02 0.05 0.13 0.02 -0.01 0.43 0.06 -0.05 18 6 -0.04 0.00 0.02 -0.01 -0.02 0.00 -0.05 -0.07 0.01 19 1 0.20 -0.02 -0.06 -0.08 -0.03 0.03 -0.19 -0.09 0.07 20 1 -0.23 -0.18 -0.05 0.03 0.03 0.02 0.02 -0.01 0.06 21 1 -0.12 0.21 0.18 0.00 -0.07 -0.06 -0.04 -0.15 -0.12 22 6 -0.04 -0.02 -0.01 0.02 0.01 0.01 0.02 -0.02 0.04 23 1 0.20 0.17 0.10 0.01 0.00 0.00 -0.01 -0.03 0.04 24 1 -0.24 -0.21 0.18 0.03 0.02 0.00 0.06 0.00 0.02 25 1 -0.11 -0.03 -0.36 0.02 0.02 0.03 0.03 -0.02 0.09 10 11 12 A A A Frequencies -- 253.9748 260.3557 282.2417 Red. masses -- 1.0453 1.1527 1.8111 Frc consts -- 0.0397 0.0460 0.0850 IR Inten -- 0.0685 0.4739 9.3906 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 0.00 -0.01 2 1 -0.02 0.00 -0.01 0.04 -0.01 0.00 -0.47 0.08 -0.10 3 1 0.02 -0.01 0.03 -0.01 0.01 -0.04 0.00 -0.18 0.34 4 1 0.04 -0.01 -0.03 -0.02 0.00 0.02 0.19 0.13 -0.28 5 8 0.01 -0.01 0.00 -0.01 0.00 0.00 0.12 -0.02 0.03 6 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.05 0.02 -0.01 7 1 -0.02 0.00 0.00 0.02 -0.01 0.00 -0.34 0.06 -0.05 8 1 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.04 -0.22 0.01 9 1 0.00 0.02 -0.01 0.00 -0.02 0.00 0.05 0.25 0.00 10 1 0.01 0.01 0.00 -0.02 0.06 0.03 0.05 -0.05 -0.04 11 8 0.00 0.01 0.01 -0.01 0.04 -0.02 0.10 0.02 -0.08 12 8 0.00 0.01 0.02 0.02 -0.04 0.02 -0.02 -0.01 0.00 13 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.02 14 6 0.02 0.01 -0.01 0.01 0.01 -0.01 0.06 0.04 -0.02 15 1 -0.03 0.08 -0.07 0.23 -0.32 0.12 0.07 -0.01 -0.11 16 1 -0.02 -0.05 0.04 0.22 0.30 -0.22 0.11 0.08 0.00 17 1 0.13 0.01 -0.03 -0.37 0.05 0.07 0.10 0.07 0.00 18 6 -0.01 -0.01 0.00 -0.06 -0.03 0.00 -0.08 0.00 0.03 19 1 0.40 -0.04 -0.12 -0.23 -0.05 0.07 -0.17 0.01 0.06 20 1 -0.32 -0.29 -0.14 0.05 0.06 0.06 -0.05 0.01 0.09 21 1 -0.14 0.33 0.28 -0.03 -0.15 -0.16 -0.09 -0.01 -0.05 22 6 -0.02 -0.02 -0.01 0.03 0.02 0.01 -0.07 -0.05 0.05 23 1 -0.28 -0.22 -0.14 -0.21 -0.17 -0.11 -0.09 0.00 0.09 24 1 0.14 0.20 -0.21 0.22 0.22 -0.19 -0.11 -0.09 0.10 25 1 0.06 -0.04 0.33 0.10 0.03 0.36 -0.04 -0.11 0.00 13 14 15 A A A Frequencies -- 296.0813 349.0947 370.4457 Red. masses -- 2.4770 2.4491 2.8112 Frc consts -- 0.1279 0.1758 0.2273 IR Inten -- 13.1418 2.2810 2.3560 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.03 0.01 0.00 0.00 0.00 0.00 0.01 2 1 0.36 -0.04 0.11 0.00 0.00 0.01 0.04 0.00 0.03 3 1 0.02 0.17 -0.21 0.00 -0.01 0.01 0.00 0.02 -0.01 4 1 -0.13 -0.15 0.23 0.01 0.00 0.00 -0.02 -0.03 0.04 5 8 -0.15 0.03 -0.03 0.01 0.00 0.00 -0.03 0.00 -0.01 6 6 0.03 0.02 0.01 0.00 0.00 0.00 0.00 0.01 0.00 7 1 0.28 -0.03 0.08 -0.01 0.00 0.01 0.02 0.00 0.02 8 1 0.04 0.25 -0.02 -0.01 0.00 0.00 0.01 0.04 -0.01 9 1 -0.05 -0.19 0.03 0.00 0.01 -0.01 0.00 0.00 0.01 10 1 0.13 -0.15 -0.15 -0.01 -0.05 -0.07 0.13 -0.01 -0.01 11 8 0.17 -0.04 -0.09 0.00 0.00 0.00 0.18 0.10 -0.01 12 8 -0.02 -0.01 -0.02 -0.08 0.13 -0.06 0.03 0.05 0.07 13 6 -0.02 0.00 0.02 -0.02 0.03 -0.02 0.01 0.04 0.06 14 6 0.10 0.05 -0.04 0.10 -0.16 0.07 -0.09 0.00 0.12 15 1 0.11 0.00 -0.18 0.13 -0.20 0.09 -0.10 0.06 0.29 16 1 0.16 0.11 0.00 0.18 -0.15 0.33 -0.17 -0.08 0.09 17 1 0.18 0.11 -0.01 0.16 -0.36 -0.10 -0.17 -0.07 0.08 18 6 -0.10 0.03 0.05 -0.10 -0.09 -0.09 -0.01 -0.16 -0.08 19 1 -0.12 0.05 0.04 -0.08 -0.25 0.01 0.00 -0.38 0.07 20 1 -0.13 -0.04 0.15 -0.18 -0.15 -0.16 -0.03 -0.12 -0.26 21 1 -0.15 0.10 0.03 -0.17 -0.02 -0.23 -0.02 -0.21 -0.22 22 6 -0.07 -0.06 0.08 0.08 0.11 0.09 -0.10 -0.02 -0.14 23 1 -0.11 0.02 0.15 0.14 0.21 0.16 -0.02 -0.15 -0.25 24 1 -0.11 -0.14 0.15 0.24 -0.01 0.12 -0.31 0.12 -0.17 25 1 -0.04 -0.14 0.03 0.01 0.24 0.12 -0.09 -0.09 -0.26 16 17 18 A A A Frequencies -- 415.5120 430.7860 472.6771 Red. masses -- 2.3216 2.3190 2.9325 Frc consts -- 0.2362 0.2536 0.3860 IR Inten -- 1.1563 2.7873 7.2942 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.05 0.12 -0.14 0.01 0.00 -0.01 2 1 -0.01 -0.01 -0.01 0.01 -0.19 -0.29 -0.02 -0.01 -0.02 3 1 0.01 0.01 0.00 0.10 0.30 -0.23 0.02 0.01 0.01 4 1 0.02 0.00 -0.02 0.12 0.29 -0.26 0.02 0.02 -0.03 5 8 0.00 0.00 0.00 -0.03 0.09 0.16 0.00 0.00 0.01 6 6 0.00 -0.01 0.00 -0.03 -0.18 0.01 0.00 -0.01 0.00 7 1 0.00 -0.01 -0.01 0.05 -0.12 -0.33 0.00 -0.01 -0.01 8 1 -0.01 -0.01 0.00 -0.07 -0.37 0.07 -0.01 -0.02 0.01 9 1 -0.01 -0.01 0.00 -0.09 -0.39 0.08 -0.01 -0.02 0.00 10 1 0.01 0.07 0.09 0.01 -0.03 0.01 0.00 -0.06 -0.12 11 8 0.01 0.04 0.06 0.02 -0.01 -0.01 0.00 0.00 0.00 12 8 0.13 0.07 -0.03 0.00 -0.01 0.00 -0.12 0.17 -0.08 13 6 0.11 0.02 -0.10 -0.01 0.01 0.00 0.08 -0.13 0.06 14 6 -0.10 -0.06 0.00 0.01 0.00 0.01 -0.04 0.06 -0.03 15 1 -0.13 0.05 0.28 0.01 -0.01 0.00 -0.08 0.12 -0.07 16 1 -0.24 -0.19 -0.08 0.02 0.00 0.02 -0.12 0.04 -0.30 17 1 -0.24 -0.17 -0.07 0.01 -0.01 0.00 -0.08 0.28 0.15 18 6 -0.12 0.08 -0.03 0.00 0.00 -0.01 -0.04 -0.09 0.17 19 1 -0.23 0.13 -0.02 0.01 -0.01 0.00 -0.15 -0.05 0.17 20 1 -0.18 -0.06 0.21 0.00 0.00 -0.03 -0.09 -0.22 0.38 21 1 -0.25 0.24 -0.17 0.00 0.00 0.00 -0.15 0.04 0.05 22 6 0.03 -0.13 0.06 -0.01 0.01 0.00 0.15 -0.07 -0.08 23 1 -0.19 -0.02 0.18 -0.02 0.01 0.00 0.38 -0.18 -0.20 24 1 0.00 -0.23 0.13 -0.02 0.00 0.01 0.18 0.02 -0.16 25 1 0.14 -0.34 0.08 -0.01 0.00 0.00 0.05 0.12 -0.12 19 20 21 A A A Frequencies -- 546.1439 669.5454 773.6771 Red. masses -- 3.4463 1.0396 3.7678 Frc consts -- 0.6057 0.2746 1.3288 IR Inten -- 4.7150 109.6692 2.5839 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.03 0.01 0.00 0.00 0.00 3 1 0.00 0.01 0.00 -0.02 -0.02 0.01 0.00 0.00 0.01 4 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 5 8 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.02 0.01 -0.02 0.00 0.00 0.00 9 1 0.00 0.00 0.01 0.01 -0.03 0.01 0.00 0.00 0.00 10 1 0.11 0.00 0.00 -0.44 -0.57 0.68 0.03 0.10 0.06 11 8 0.17 0.14 0.06 0.01 0.01 -0.03 -0.01 0.01 0.04 12 8 -0.06 0.02 0.16 0.01 0.01 0.00 0.17 0.05 -0.13 13 6 -0.14 -0.12 -0.07 0.00 0.00 0.00 0.03 0.02 -0.01 14 6 -0.09 -0.15 -0.20 0.00 0.00 0.00 -0.04 -0.10 -0.16 15 1 -0.09 -0.16 -0.21 0.00 0.00 -0.01 -0.04 -0.12 -0.21 16 1 -0.09 -0.15 -0.19 0.00 0.00 0.00 -0.04 -0.10 -0.19 17 1 -0.09 -0.15 -0.20 0.00 0.00 0.00 -0.04 -0.12 -0.18 18 6 0.01 0.03 -0.01 0.00 0.00 0.00 0.05 -0.16 0.21 19 1 0.05 0.31 -0.20 0.00 -0.01 0.01 0.02 -0.25 0.29 20 1 0.15 0.16 0.06 -0.01 -0.02 0.01 0.00 -0.23 0.26 21 1 0.16 -0.09 0.28 0.00 0.01 0.02 0.01 -0.13 0.13 22 6 0.03 0.00 0.01 0.00 0.00 0.00 -0.18 0.19 0.05 23 1 0.16 0.12 0.08 0.01 0.00 0.00 -0.28 0.20 0.06 24 1 0.33 -0.13 0.01 0.01 0.00 0.00 -0.29 0.22 0.07 25 1 -0.10 0.29 0.10 0.00 0.01 0.00 -0.15 0.11 0.03 22 23 24 A A A Frequencies -- 909.1132 931.6544 938.9881 Red. masses -- 2.5979 1.5781 1.5641 Frc consts -- 1.2650 0.8070 0.8125 IR Inten -- 19.5170 0.1506 0.8918 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 -0.01 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 1 0.00 -0.01 0.01 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 0.04 0.10 0.10 -0.01 -0.02 -0.01 0.00 0.02 0.00 11 8 0.02 0.04 0.07 0.00 0.00 0.00 -0.01 -0.01 -0.01 12 8 0.16 0.04 -0.15 -0.01 0.01 -0.01 0.03 0.01 0.00 13 6 -0.16 -0.10 0.02 -0.05 0.08 -0.05 0.00 -0.06 -0.08 14 6 -0.07 0.01 0.13 -0.02 0.07 -0.02 0.09 0.08 0.07 15 1 -0.02 -0.22 -0.44 0.06 -0.05 0.10 0.05 0.26 0.47 16 1 0.22 0.30 0.24 0.07 0.07 0.31 -0.10 -0.11 0.01 17 1 0.25 0.24 0.26 -0.02 -0.23 -0.25 -0.14 -0.03 0.02 18 6 -0.06 0.00 -0.04 -0.07 -0.07 0.10 -0.02 -0.09 -0.02 19 1 0.03 0.12 -0.15 0.16 -0.03 -0.01 -0.04 0.30 -0.26 20 1 0.03 0.13 -0.14 0.09 0.16 -0.13 0.11 -0.05 0.28 21 1 0.06 -0.13 0.16 0.17 -0.33 0.41 0.05 -0.06 0.28 22 6 -0.01 -0.07 0.00 0.10 -0.02 -0.07 -0.10 0.01 -0.03 23 1 0.17 -0.10 -0.04 -0.22 0.10 0.07 -0.01 0.19 0.10 24 1 0.14 -0.06 -0.05 0.01 -0.18 0.07 0.26 -0.15 -0.03 25 1 -0.12 0.15 0.01 0.29 -0.37 -0.02 -0.21 0.29 0.14 25 26 27 A A A Frequencies -- 963.0016 969.5961 1042.1941 Red. masses -- 1.2073 3.8100 2.1444 Frc consts -- 0.6597 2.1104 1.3723 IR Inten -- 0.1028 33.0099 1.0085 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.05 0.28 -0.02 0.00 0.00 0.00 2 1 0.00 -0.02 0.00 0.07 0.57 0.12 0.00 0.01 0.00 3 1 0.00 0.00 -0.01 0.01 0.11 0.07 0.00 0.00 0.00 4 1 0.00 0.00 0.00 -0.01 0.10 0.07 0.00 0.00 0.00 5 8 0.00 0.00 0.01 0.03 -0.10 -0.22 0.00 0.00 0.00 6 6 0.00 0.01 -0.01 -0.08 -0.19 0.22 0.00 0.00 0.00 7 1 0.00 0.01 -0.01 -0.14 -0.25 0.51 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.04 -0.01 0.14 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.03 0.00 0.13 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.03 0.06 -0.03 -0.01 -0.08 0.00 11 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.04 0.09 0.11 12 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.08 -0.12 -0.08 13 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.03 -0.06 14 6 0.04 -0.05 0.03 0.01 0.00 0.00 -0.05 0.07 0.02 15 1 -0.07 0.13 -0.03 -0.01 0.02 0.02 0.05 -0.10 -0.02 16 1 -0.10 -0.09 -0.34 -0.02 -0.02 -0.04 0.14 0.17 0.34 17 1 -0.02 0.25 0.27 -0.01 0.01 0.01 0.08 -0.11 -0.14 18 6 -0.02 0.05 0.05 0.00 0.01 0.01 0.12 -0.01 0.03 19 1 0.13 -0.29 0.22 0.01 -0.03 0.03 -0.14 -0.15 0.22 20 1 -0.07 0.12 -0.35 -0.01 0.01 -0.04 -0.09 -0.30 0.29 21 1 0.04 -0.12 -0.08 0.00 -0.01 -0.01 -0.14 0.26 -0.33 22 6 -0.02 0.00 -0.08 0.00 0.00 -0.01 -0.02 -0.03 -0.07 23 1 -0.19 0.30 0.18 -0.02 0.03 0.02 -0.08 0.20 0.11 24 1 0.29 -0.32 0.04 0.02 -0.03 0.01 0.28 -0.25 -0.01 25 1 0.02 0.03 0.17 0.01 -0.01 0.01 -0.03 0.07 0.12 28 29 30 A A A Frequencies -- 1046.7792 1061.7492 1136.2570 Red. masses -- 1.7577 2.1410 1.5789 Frc consts -- 1.1348 1.4220 1.2010 IR Inten -- 1.5899 1.7887 28.1054 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 0.10 0.10 2 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.45 -0.16 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.33 -0.12 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.13 0.29 -0.10 5 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.09 0.04 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.03 -0.13 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 -0.15 0.45 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.28 -0.15 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.14 0.29 -0.19 10 1 0.02 0.09 0.00 -0.02 -0.06 0.05 0.00 0.00 0.00 11 8 -0.03 -0.06 -0.07 0.03 0.08 0.11 0.00 0.00 0.00 12 8 0.08 0.06 0.07 -0.04 -0.10 -0.15 0.00 0.00 0.00 13 6 -0.04 0.04 0.01 0.00 0.02 0.04 0.00 0.00 0.00 14 6 -0.03 0.06 -0.06 0.09 0.03 -0.07 0.00 0.00 0.00 15 1 0.06 -0.06 0.10 0.04 0.22 0.39 0.00 0.00 0.00 16 1 0.03 0.02 0.25 -0.16 -0.23 -0.14 0.00 0.00 0.01 17 1 -0.06 -0.27 -0.31 -0.20 -0.14 -0.15 0.00 0.00 0.00 18 6 0.02 0.05 0.06 -0.07 0.05 0.03 0.00 0.00 0.00 19 1 0.04 -0.28 0.28 0.14 -0.11 0.06 0.00 0.00 0.00 20 1 -0.09 0.00 -0.17 -0.01 0.22 -0.35 0.00 0.00 0.00 21 1 -0.02 0.01 -0.17 0.08 -0.18 0.09 -0.01 0.01 -0.01 22 6 -0.04 -0.12 0.01 0.00 -0.05 0.08 0.00 0.00 0.00 23 1 0.35 -0.11 -0.04 0.31 -0.27 -0.14 0.00 0.00 0.00 24 1 0.31 -0.09 -0.12 -0.07 0.20 -0.07 0.00 0.00 0.00 25 1 -0.26 0.35 0.07 -0.13 0.14 -0.08 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1174.1899 1208.8712 1221.9609 Red. masses -- 1.2172 1.3700 3.5286 Frc consts -- 0.9887 1.1796 3.1043 IR Inten -- 0.0780 5.1855 92.1572 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.02 0.02 0.10 0.00 0.01 -0.03 -0.21 0.06 2 1 -0.22 0.01 -0.06 -0.19 0.09 -0.03 -0.10 -0.50 -0.11 3 1 -0.17 -0.41 -0.15 -0.17 -0.41 -0.13 0.01 0.11 -0.21 4 1 -0.07 0.48 0.09 -0.09 0.42 0.11 0.09 0.23 -0.16 5 8 0.00 0.00 0.00 -0.09 -0.01 -0.01 0.05 0.28 -0.14 6 6 -0.09 0.01 -0.02 0.10 0.00 0.01 -0.02 -0.17 0.13 7 1 0.20 -0.05 0.08 -0.20 0.06 -0.09 -0.17 -0.20 0.39 8 1 0.22 0.16 -0.38 -0.23 -0.16 0.39 -0.06 0.20 0.09 9 1 0.02 -0.16 0.42 -0.04 0.15 -0.45 0.07 0.29 -0.15 10 1 0.01 0.01 -0.02 0.00 -0.01 -0.02 -0.02 -0.03 0.04 11 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 18 6 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 0.01 -0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 25 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 34 35 36 A A A Frequencies -- 1246.8432 1277.3532 1284.5539 Red. masses -- 2.5748 2.5278 1.6239 Frc consts -- 2.3584 2.4301 1.5787 IR Inten -- 65.2064 14.5464 7.9999 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 -0.02 -0.02 0.02 0.12 2 1 -0.01 0.03 0.00 0.00 0.07 0.01 -0.07 -0.48 -0.12 3 1 -0.01 -0.01 0.00 0.01 -0.03 0.03 -0.01 0.27 -0.19 4 1 0.00 0.00 0.01 -0.03 -0.03 0.03 0.17 0.24 -0.15 5 8 0.00 -0.01 0.00 0.00 0.00 0.02 0.02 -0.06 -0.11 6 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.10 0.08 7 1 0.00 0.00 0.01 -0.01 -0.02 0.06 0.11 0.20 -0.44 8 1 0.00 -0.01 0.00 0.00 0.04 -0.02 0.03 -0.31 0.10 9 1 -0.01 0.00 -0.02 0.02 0.04 -0.01 -0.17 -0.30 0.08 10 1 -0.03 -0.10 -0.07 0.01 0.02 -0.02 0.01 0.02 0.01 11 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.05 -0.04 0.01 0.02 -0.02 0.01 0.00 0.00 0.00 13 6 0.27 0.17 -0.04 -0.18 0.25 -0.13 -0.01 0.02 -0.02 14 6 -0.09 -0.05 0.03 0.06 -0.09 0.04 0.00 -0.01 0.00 15 1 -0.06 -0.19 -0.35 -0.15 0.24 -0.09 -0.02 0.02 -0.01 16 1 0.13 0.20 -0.06 -0.01 -0.03 -0.33 0.01 0.00 -0.02 17 1 0.24 0.04 0.04 -0.09 0.20 0.27 0.00 0.02 0.03 18 6 -0.09 -0.05 0.00 0.05 -0.06 0.00 0.00 -0.01 0.00 19 1 0.17 0.07 -0.16 -0.13 -0.10 0.11 -0.01 0.00 0.01 20 1 0.15 0.19 0.02 0.00 -0.22 0.37 0.00 -0.02 0.03 21 1 0.09 -0.18 0.33 0.03 0.03 0.19 0.00 0.00 0.02 22 6 -0.08 -0.07 0.01 0.03 -0.06 0.06 0.00 0.00 0.01 23 1 0.24 0.07 0.07 0.29 -0.27 -0.15 0.02 -0.02 -0.01 24 1 0.21 0.04 -0.15 0.16 0.05 -0.07 0.01 0.01 -0.01 25 1 -0.23 0.30 0.10 0.03 -0.13 -0.18 0.00 -0.01 -0.02 37 38 39 A A A Frequencies -- 1300.5538 1395.6209 1398.3918 Red. masses -- 2.6051 1.3776 1.3779 Frc consts -- 2.5962 1.5809 1.5876 IR Inten -- 13.7380 22.6838 25.9128 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 1 0.01 -0.02 0.00 0.01 0.01 0.01 0.00 0.00 0.00 3 1 0.00 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 4 1 0.01 0.02 -0.01 0.01 -0.01 -0.01 0.01 -0.01 0.00 5 8 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 1 0.00 0.00 -0.01 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 0.01 0.00 9 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 0.11 0.12 -0.01 -0.03 -0.02 0.01 0.05 0.05 11 8 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 12 8 0.02 0.00 -0.05 0.00 0.00 0.01 0.01 0.00 -0.01 13 6 -0.04 0.13 0.31 -0.02 0.03 -0.06 -0.03 0.05 0.05 14 6 0.02 -0.02 -0.05 0.02 0.02 0.06 -0.02 -0.07 -0.09 15 1 0.01 -0.06 -0.19 -0.02 0.00 -0.23 -0.08 0.19 0.37 16 1 -0.18 -0.20 -0.23 -0.08 -0.02 -0.18 0.23 0.11 0.27 17 1 -0.17 -0.22 -0.19 -0.08 -0.16 -0.08 0.05 0.31 0.20 18 6 0.01 -0.06 -0.08 0.02 -0.08 0.11 0.01 -0.02 -0.01 19 1 -0.15 0.28 -0.23 0.02 0.42 -0.23 -0.06 0.01 0.00 20 1 0.14 0.04 0.12 0.08 0.16 -0.42 0.05 0.03 0.02 21 1 -0.12 0.25 0.07 -0.26 0.21 -0.40 -0.04 0.09 0.06 22 6 -0.01 -0.03 -0.10 0.04 -0.04 0.01 0.08 -0.08 -0.03 23 1 0.08 0.16 0.05 -0.16 0.04 0.09 -0.26 0.19 0.22 24 1 0.25 -0.31 0.03 -0.14 0.13 -0.05 -0.36 0.16 -0.05 25 1 0.11 -0.11 0.24 -0.10 0.20 -0.07 -0.14 0.39 0.11 40 41 42 A A A Frequencies -- 1419.4463 1462.9620 1469.4740 Red. masses -- 1.2490 1.1187 1.0458 Frc consts -- 1.4827 1.4106 1.3306 IR Inten -- 14.4257 0.6636 0.7347 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.07 -0.01 -0.01 0.00 0.00 2 1 -0.01 0.00 0.00 0.02 0.36 0.19 0.07 0.02 0.03 3 1 0.01 0.01 0.01 0.21 0.37 0.02 0.00 -0.01 0.02 4 1 -0.01 0.01 0.01 -0.07 0.42 -0.04 0.03 0.06 -0.05 5 8 0.00 0.00 0.00 -0.01 -0.03 0.02 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.02 -0.03 0.05 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.08 0.06 -0.36 -0.01 0.01 -0.02 8 1 0.00 0.00 0.00 0.22 0.21 -0.26 0.01 0.02 -0.02 9 1 0.00 0.00 0.00 -0.03 0.25 -0.30 0.00 0.01 -0.02 10 1 -0.01 -0.03 -0.04 0.00 0.03 0.05 0.00 0.00 -0.01 11 8 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 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 0.05 0.07 0.00 0.00 0.00 -0.01 0.03 -0.01 15 1 0.05 -0.12 -0.35 0.00 0.00 0.01 0.20 -0.31 0.13 16 1 -0.21 -0.13 -0.22 0.01 0.01 0.00 -0.20 -0.19 -0.01 17 1 -0.13 -0.27 -0.16 0.01 0.00 0.00 0.20 0.14 0.06 18 6 0.00 0.05 -0.06 0.00 0.00 0.00 0.00 -0.03 -0.02 19 1 -0.05 -0.23 0.15 -0.01 0.04 -0.02 -0.10 -0.18 0.13 20 1 -0.08 -0.13 0.23 -0.04 -0.04 -0.02 0.24 0.24 -0.03 21 1 0.16 -0.13 0.23 0.02 -0.04 -0.02 -0.15 0.33 0.21 22 6 0.07 -0.06 -0.02 0.00 0.00 0.00 0.01 0.00 0.03 23 1 -0.27 0.12 0.16 0.02 0.01 0.01 -0.30 -0.09 -0.01 24 1 -0.31 0.13 -0.02 -0.01 0.01 -0.01 0.25 -0.01 -0.05 25 1 -0.14 0.34 0.03 0.01 -0.01 0.02 -0.11 0.05 -0.40 43 44 45 A A A Frequencies -- 1483.3322 1487.0189 1489.5662 Red. masses -- 1.0998 1.0486 1.0481 Frc consts -- 1.4258 1.3661 1.3702 IR Inten -- 21.0291 1.6447 2.0835 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 -0.02 -0.01 -0.01 0.00 0.01 0.00 2 1 -0.04 -0.15 -0.09 0.28 -0.01 0.08 -0.01 -0.05 -0.03 3 1 -0.05 -0.12 0.03 0.00 -0.09 0.15 -0.01 -0.03 0.02 4 1 -0.02 -0.15 0.07 0.06 0.19 -0.13 -0.01 -0.04 0.02 5 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.02 -0.02 0.02 0.01 0.00 0.00 -0.01 -0.01 0.00 7 1 0.16 0.01 -0.20 -0.20 0.03 0.01 0.10 -0.01 -0.05 8 1 0.00 0.09 -0.01 0.04 0.09 -0.05 -0.01 -0.01 0.02 9 1 0.08 0.23 -0.02 -0.07 -0.16 -0.02 0.04 0.11 0.00 10 1 0.14 0.49 0.50 -0.04 -0.12 -0.12 0.04 0.13 0.14 11 8 0.03 -0.03 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 12 8 -0.04 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 13 6 0.01 -0.01 0.00 0.00 -0.02 -0.01 0.00 0.01 -0.01 14 6 0.00 -0.01 0.02 0.03 -0.01 0.00 0.03 0.02 -0.02 15 1 -0.12 0.18 -0.05 -0.13 0.19 -0.21 0.10 -0.17 -0.20 16 1 0.13 0.17 -0.08 0.09 0.02 0.20 -0.17 -0.31 0.37 17 1 -0.04 -0.14 -0.09 -0.35 -0.03 0.03 -0.34 0.22 0.20 18 6 -0.01 0.00 -0.01 -0.03 -0.01 -0.01 -0.01 0.00 0.01 19 1 0.13 -0.08 0.00 0.32 -0.20 0.01 0.17 0.01 -0.06 20 1 0.08 0.07 0.10 0.27 0.23 0.22 0.00 -0.02 0.10 21 1 -0.03 0.02 -0.03 -0.14 0.16 -0.09 0.01 -0.09 -0.14 22 6 0.01 0.01 0.01 0.00 0.02 0.00 -0.02 -0.03 0.01 23 1 -0.18 -0.11 -0.06 -0.03 -0.12 -0.10 0.11 0.26 0.20 24 1 0.08 -0.08 0.04 -0.05 -0.14 0.12 0.09 0.29 -0.24 25 1 -0.06 0.07 -0.16 -0.01 0.06 0.06 0.05 -0.17 -0.08 46 47 48 A A A Frequencies -- 1493.3258 1497.5104 1499.2869 Red. masses -- 1.0512 1.0834 1.0679 Frc consts -- 1.3811 1.4314 1.4143 IR Inten -- 1.9147 5.7682 3.5282 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.02 -0.01 0.03 0.01 0.01 0.02 -0.01 2 1 -0.36 0.25 0.03 0.12 -0.06 0.01 -0.04 -0.17 -0.11 3 1 0.00 0.26 -0.36 -0.11 -0.16 -0.03 0.03 -0.05 0.15 4 1 0.02 -0.13 0.02 0.12 -0.07 -0.11 -0.12 -0.06 0.14 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 0.01 -0.02 -0.01 -0.03 0.01 -0.02 -0.01 0.02 7 1 0.39 -0.07 0.07 0.13 0.01 -0.22 0.18 -0.02 -0.05 8 1 -0.12 -0.25 0.14 -0.04 0.14 0.02 0.07 -0.08 -0.06 9 1 0.15 0.27 0.10 0.10 0.23 0.03 0.01 0.16 -0.11 10 1 -0.05 -0.16 -0.15 0.01 0.02 0.00 -0.02 -0.05 -0.04 11 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 13 6 0.00 -0.01 0.00 -0.01 -0.02 -0.05 -0.02 0.03 -0.01 14 6 0.01 -0.01 0.00 0.00 0.01 0.02 -0.01 0.02 -0.01 15 1 -0.07 0.10 -0.10 0.03 -0.04 -0.01 0.19 -0.28 0.14 16 1 0.05 0.01 0.11 -0.04 -0.02 -0.04 -0.19 -0.17 -0.06 17 1 -0.18 -0.01 0.02 0.04 -0.01 -0.01 0.23 0.14 0.06 18 6 -0.01 -0.01 -0.01 0.01 -0.02 -0.01 -0.02 0.00 0.02 19 1 0.08 -0.09 0.02 -0.20 -0.15 0.16 0.34 0.01 -0.11 20 1 0.13 0.12 0.06 0.16 0.19 -0.14 0.06 0.01 0.21 21 1 -0.07 0.11 0.01 -0.11 0.30 0.23 -0.03 -0.10 -0.26 22 6 0.00 0.01 0.00 -0.02 0.00 -0.02 0.02 0.01 -0.02 23 1 -0.06 -0.09 -0.07 0.36 0.12 0.03 0.04 -0.17 -0.15 24 1 0.00 -0.10 0.07 -0.27 0.08 0.01 -0.21 -0.22 0.21 25 1 -0.02 0.05 -0.01 0.13 -0.10 0.41 -0.01 0.15 0.24 49 50 51 A A A Frequencies -- 1503.1999 1505.3264 1505.4603 Red. masses -- 1.1070 1.0859 1.0566 Frc consts -- 1.4737 1.4498 1.4109 IR Inten -- 18.0751 9.1354 8.1414 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.00 0.02 -0.03 -0.02 0.01 -0.02 0.03 2 1 0.35 0.16 0.20 -0.25 0.06 -0.05 -0.22 0.25 0.07 3 1 0.06 0.03 0.12 0.16 0.24 0.04 -0.07 0.13 -0.39 4 1 0.10 0.39 -0.24 -0.22 0.05 0.22 0.15 -0.13 -0.11 5 8 -0.01 0.00 -0.01 0.00 0.01 0.00 0.01 -0.01 0.01 6 6 0.00 0.03 -0.06 0.01 0.04 -0.01 0.04 -0.01 -0.02 7 1 0.20 -0.06 0.21 -0.13 -0.03 0.35 -0.40 0.08 -0.14 8 1 -0.26 -0.24 0.28 0.14 -0.28 -0.10 -0.14 0.40 0.10 9 1 0.15 0.03 0.29 -0.19 -0.28 -0.16 0.03 -0.22 0.22 10 1 0.06 0.20 0.22 0.08 0.25 0.27 0.05 0.15 0.16 11 8 0.01 -0.01 0.00 0.01 -0.01 -0.01 0.01 -0.01 0.00 12 8 -0.02 0.00 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 13 6 -0.01 0.01 -0.01 0.00 -0.01 -0.03 -0.01 0.01 -0.01 14 6 -0.01 0.00 0.01 0.00 0.01 0.01 0.00 0.01 0.00 15 1 0.05 -0.07 0.07 0.02 -0.02 -0.02 0.09 -0.14 0.03 16 1 -0.04 0.00 -0.09 -0.02 -0.01 -0.02 -0.10 -0.09 -0.01 17 1 0.14 0.00 -0.01 0.01 -0.01 0.00 0.08 0.06 0.03 18 6 0.00 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.01 19 1 0.07 0.01 -0.03 -0.01 -0.12 0.08 0.14 -0.01 -0.04 20 1 -0.02 -0.03 0.05 0.15 0.15 -0.01 0.02 0.00 0.10 21 1 0.02 -0.06 -0.07 -0.09 0.19 0.08 -0.01 -0.05 -0.10 22 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 -0.01 23 1 0.04 0.00 0.00 0.16 0.06 0.02 0.03 -0.05 -0.05 24 1 -0.06 0.00 0.01 -0.13 0.05 0.00 -0.09 -0.06 0.07 25 1 0.01 0.01 0.06 0.06 -0.05 0.18 0.00 0.05 0.10 52 53 54 A A A Frequencies -- 1518.2959 1525.8885 3024.3848 Red. masses -- 1.0440 1.0706 1.0340 Frc consts -- 1.4180 1.4687 5.5726 IR Inten -- 9.8062 9.5211 36.5093 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.03 0.00 0.00 0.01 0.00 0.04 0.03 2 1 0.14 0.17 0.13 -0.03 0.03 0.01 -0.08 -0.12 0.27 3 1 -0.24 -0.21 -0.33 -0.02 0.00 -0.07 0.57 -0.27 -0.21 4 1 0.36 -0.16 -0.34 0.03 -0.04 -0.02 -0.46 -0.09 -0.41 5 8 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.02 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 7 1 0.07 -0.05 0.21 0.01 0.00 -0.01 -0.01 -0.09 -0.02 8 1 0.27 -0.26 -0.25 0.02 0.00 -0.02 0.13 0.02 0.11 9 1 -0.18 -0.02 -0.36 -0.01 0.02 -0.03 -0.17 0.08 0.07 10 1 0.02 0.09 0.09 -0.04 -0.11 -0.11 -0.01 0.00 0.00 11 8 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 12 8 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.01 0.00 -0.05 -0.02 0.02 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 15 1 0.02 -0.04 0.00 -0.03 0.08 0.19 0.00 0.00 0.00 16 1 -0.03 -0.03 0.00 0.07 0.18 -0.30 0.00 0.00 0.00 17 1 0.02 0.02 0.01 0.28 -0.16 -0.15 0.00 0.00 0.00 18 6 0.00 0.01 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 19 1 0.02 0.03 -0.02 0.37 -0.14 -0.04 0.00 0.00 0.00 20 1 -0.05 -0.05 0.02 0.17 0.11 0.29 0.00 0.00 0.00 21 1 0.03 -0.06 -0.03 -0.08 0.03 -0.20 0.00 0.00 0.00 22 6 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 23 1 -0.01 -0.03 -0.02 0.07 0.28 0.22 0.00 0.00 0.00 24 1 -0.01 -0.03 0.03 0.07 0.30 -0.24 0.00 0.00 0.00 25 1 -0.01 0.02 0.01 0.06 -0.18 -0.09 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3034.1660 3064.0301 3065.4363 Red. masses -- 1.0352 1.0346 1.0350 Frc consts -- 5.6149 5.7226 5.7302 IR Inten -- 46.3722 12.1947 21.8807 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 1 -0.02 -0.04 0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.17 -0.09 -0.06 0.01 -0.01 0.00 0.01 0.00 0.00 4 1 -0.13 -0.03 -0.12 0.01 0.00 0.01 0.01 0.00 0.01 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.02 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.04 0.30 0.07 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.43 -0.05 -0.38 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.60 -0.26 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 -0.02 -0.03 0.00 0.01 0.02 15 1 0.00 0.00 0.00 0.39 0.22 -0.07 -0.18 -0.10 0.03 16 1 0.00 0.00 0.00 -0.39 0.34 0.10 0.17 -0.15 -0.04 17 1 0.00 0.00 0.00 0.05 -0.29 0.35 -0.02 0.14 -0.17 18 6 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 0.03 -0.02 19 1 0.00 0.00 0.00 0.07 0.14 0.20 0.09 0.18 0.25 20 1 0.00 0.00 0.00 0.25 -0.23 -0.08 0.30 -0.28 -0.09 21 1 0.00 0.00 0.00 -0.28 -0.15 0.07 -0.34 -0.19 0.08 22 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 23 1 0.00 0.00 0.00 0.00 0.03 -0.03 0.03 -0.23 0.31 24 1 0.00 0.00 0.00 0.01 0.02 0.02 -0.08 -0.16 -0.24 25 1 0.00 0.00 0.00 -0.04 -0.02 0.01 0.36 0.19 -0.07 58 59 60 A A A Frequencies -- 3070.9401 3081.6838 3095.5933 Red. masses -- 1.0359 1.1042 1.1050 Frc consts -- 5.7559 6.1785 6.2390 IR Inten -- 9.9274 53.5126 15.7155 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.09 0.01 -0.02 0.02 0.00 0.00 2 1 0.00 0.00 0.00 -0.01 0.02 -0.03 0.00 0.00 0.01 3 1 0.00 0.00 0.00 0.57 -0.28 -0.22 -0.11 0.05 0.04 4 1 0.00 0.00 0.00 0.51 0.11 0.49 -0.09 -0.01 -0.09 5 8 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 -0.02 0.00 0.00 -0.09 0.02 -0.02 7 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 -0.06 -0.02 8 1 -0.01 0.00 0.00 0.10 0.01 0.10 0.55 0.09 0.51 9 1 0.00 0.00 0.00 0.09 -0.04 -0.04 0.53 -0.24 -0.23 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.18 -0.10 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 16 1 0.18 -0.16 -0.05 0.01 -0.01 0.00 0.00 0.00 0.00 17 1 -0.02 0.14 -0.17 0.00 0.00 -0.01 0.00 0.00 0.00 18 6 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.07 0.14 0.20 0.00 -0.01 -0.01 0.00 0.00 0.00 20 1 0.24 -0.22 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.25 -0.14 0.06 0.02 0.01 0.00 0.00 0.00 0.00 22 6 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.04 0.28 -0.37 0.00 0.00 -0.01 0.00 0.00 0.00 24 1 0.10 0.19 0.29 0.00 0.00 0.01 0.00 0.00 0.00 25 1 -0.42 -0.22 0.09 -0.01 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3134.6026 3139.1450 3140.8139 Red. masses -- 1.1024 1.1026 1.1023 Frc consts -- 6.3820 6.4013 6.4069 IR Inten -- 3.5563 9.2589 32.2116 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 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 5 8 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 1 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.04 0.02 0.00 -0.05 0.00 0.01 -0.05 0.05 -0.02 15 1 0.18 0.11 -0.03 0.34 0.20 -0.06 0.16 0.11 -0.03 16 1 0.23 -0.21 -0.06 0.24 -0.23 -0.06 0.45 -0.40 -0.13 17 1 0.01 -0.09 0.12 -0.01 0.01 -0.01 0.04 -0.31 0.40 18 6 0.08 -0.01 -0.02 0.00 0.00 0.00 -0.04 0.00 0.01 19 1 0.01 -0.01 -0.01 0.02 0.03 0.04 -0.01 -0.01 -0.01 20 1 -0.41 0.40 0.13 -0.02 0.01 0.01 0.22 -0.21 -0.06 21 1 -0.55 -0.32 0.14 0.00 0.00 0.00 0.27 0.16 -0.07 22 6 -0.01 -0.02 0.01 0.04 0.05 -0.04 -0.01 -0.02 0.02 23 1 -0.02 0.09 -0.13 0.07 -0.35 0.46 -0.03 0.14 -0.18 24 1 0.01 0.02 0.04 -0.01 -0.04 -0.08 -0.01 -0.01 0.00 25 1 0.15 0.08 -0.03 -0.54 -0.27 0.10 0.21 0.10 -0.04 64 65 66 A A A Frequencies -- 3148.1029 3150.9781 3152.7914 Red. masses -- 1.1025 1.0998 1.1019 Frc consts -- 6.4375 6.4335 6.4534 IR Inten -- 22.8761 16.5109 6.7546 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.02 -0.09 0.00 0.00 0.00 2 1 -0.01 -0.02 0.03 -0.25 -0.38 0.83 0.01 0.01 -0.02 3 1 -0.01 0.00 0.00 -0.17 0.08 0.05 0.01 0.00 0.00 4 1 0.01 0.00 0.01 0.17 0.03 0.14 0.00 0.00 0.00 5 8 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 1 0.00 0.00 0.00 -0.01 -0.05 -0.01 0.00 -0.01 0.00 8 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.04 -0.06 0.05 0.00 0.00 0.00 0.00 -0.01 0.01 15 1 0.58 0.33 -0.09 -0.02 -0.01 0.00 0.06 0.03 -0.01 16 1 0.01 -0.03 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 17 1 -0.08 0.38 -0.49 0.00 -0.02 0.02 -0.01 0.04 -0.05 18 6 -0.01 0.01 0.01 0.00 0.00 0.00 -0.02 -0.07 -0.05 19 1 -0.03 -0.06 -0.08 0.01 0.01 0.02 0.23 0.44 0.67 20 1 0.10 -0.10 -0.03 0.00 0.00 0.00 -0.24 0.21 0.06 21 1 0.07 0.04 -0.02 0.01 0.01 0.00 0.27 0.14 -0.08 22 6 -0.02 -0.02 0.01 0.00 0.00 0.00 0.01 0.00 0.03 23 1 -0.03 0.13 -0.17 0.00 0.00 0.00 -0.02 0.10 -0.13 24 1 0.01 0.02 0.04 0.00 -0.01 -0.01 -0.06 -0.13 -0.19 25 1 0.21 0.11 -0.04 -0.01 -0.01 0.00 0.00 0.00 0.00 67 68 69 A A A Frequencies -- 3158.4340 3159.3686 3606.0900 Red. masses -- 1.1017 1.1005 1.0691 Frc consts -- 6.4750 6.4721 8.1910 IR Inten -- 13.4123 12.4791 539.6537 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 1 0.00 0.00 0.00 -0.01 -0.02 0.05 0.00 0.00 0.00 3 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 4 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 5 8 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 -0.01 -0.08 -0.04 0.00 0.00 0.00 7 1 0.00 0.04 0.01 0.12 0.91 0.22 0.00 0.01 0.00 8 1 0.01 0.00 0.01 0.18 0.01 0.15 0.00 0.00 -0.01 9 1 -0.01 0.00 0.00 -0.17 0.06 0.06 0.01 0.00 -0.01 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.88 -0.42 0.22 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.07 -0.13 -0.19 0.00 0.01 0.01 0.00 0.00 0.00 20 1 0.06 -0.05 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 21 1 -0.10 -0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.04 0.03 0.07 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.03 0.23 -0.28 0.00 -0.01 0.01 0.00 0.00 0.00 24 1 -0.21 -0.46 -0.67 0.01 0.02 0.03 0.00 0.00 0.00 25 1 -0.23 -0.12 0.06 0.01 0.01 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 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 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 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Molecular mass: 136.10994 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 726.724012207.529052361.87130 X 0.99994 -0.00158 -0.01094 Y 0.00118 0.99935 -0.03615 Z 0.01099 0.03614 0.99929 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11918 0.03924 0.03667 Rotational constants (GHZ): 2.48339 0.81754 0.76411 Zero-point vibrational energy 585118.2 (Joules/Mol) 139.84661 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 58.01 67.02 86.05 123.54 163.75 (Kelvin) 215.04 250.13 311.08 321.38 365.41 374.59 406.08 425.99 502.27 532.99 597.83 619.80 680.08 785.78 963.33 1113.15 1308.01 1340.44 1350.99 1385.54 1395.03 1499.48 1506.08 1527.62 1634.82 1689.40 1739.29 1758.13 1793.93 1837.82 1848.18 1871.20 2007.98 2011.97 2042.26 2104.87 2114.24 2134.18 2139.49 2143.15 2148.56 2154.58 2157.14 2162.77 2165.83 2166.02 2184.49 2195.41 4351.41 4365.48 4408.45 4410.47 4418.39 4433.85 4453.86 4509.99 4516.52 4518.93 4529.41 4533.55 4536.16 4544.28 4545.62 5188.35 Zero-point correction= 0.222860 (Hartree/Particle) Thermal correction to Energy= 0.236259 Thermal correction to Enthalpy= 0.237203 Thermal correction to Gibbs Free Energy= 0.182807 Sum of electronic and zero-point Energies= -463.593244 Sum of electronic and thermal Energies= -463.579844 Sum of electronic and thermal Enthalpies= -463.578900 Sum of electronic and thermal Free Energies= -463.633296 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 148.255 46.083 114.486 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.637 Rotational 0.889 2.981 29.717 Vibrational 146.477 40.122 44.132 Vibration 1 0.594 1.981 5.244 Vibration 2 0.595 1.979 4.958 Vibration 3 0.597 1.973 4.463 Vibration 4 0.601 1.959 3.752 Vibration 5 0.607 1.938 3.203 Vibration 6 0.618 1.903 2.679 Vibration 7 0.627 1.875 2.393 Vibration 8 0.645 1.816 1.991 Vibration 9 0.649 1.805 1.932 Vibration 10 0.665 1.756 1.703 Vibration 11 0.668 1.745 1.659 Vibration 12 0.681 1.707 1.520 Vibration 13 0.690 1.681 1.439 Vibration 14 0.726 1.577 1.170 Vibration 15 0.742 1.533 1.078 Vibration 16 0.779 1.437 0.907 Vibration 17 0.792 1.403 0.856 Vibration 18 0.830 1.311 0.730 Vibration 19 0.901 1.148 0.552 Q Log10(Q) Ln(Q) Total Bot 0.821594D-84 -84.085343 -193.613657 Total V=0 0.264736D+19 18.422813 42.420094 Vib (Bot) 0.188910D-97 -97.723745 -225.017240 Vib (Bot) 1 0.513191D+01 0.710279 1.635478 Vib (Bot) 2 0.443948D+01 0.647333 1.490538 Vib (Bot) 3 0.345269D+01 0.538158 1.239154 Vib (Bot) 4 0.239630D+01 0.379540 0.873924 Vib (Bot) 5 0.179811D+01 0.254817 0.586737 Vib (Bot) 6 0.135685D+01 0.132533 0.305169 Vib (Bot) 7 0.115773D+01 0.063607 0.146461 Vib (Bot) 8 0.916318D+00 -0.037954 -0.087392 Vib (Bot) 9 0.884291D+00 -0.053405 -0.122969 Vib (Bot) 10 0.767012D+00 -0.115198 -0.265252 Vib (Bot) 11 0.745894D+00 -0.127323 -0.293172 Vib (Bot) 12 0.680388D+00 -0.167244 -0.385093 Vib (Bot) 13 0.643722D+00 -0.191301 -0.440488 Vib (Bot) 14 0.528819D+00 -0.276693 -0.637109 Vib (Bot) 15 0.491310D+00 -0.308644 -0.710680 Vib (Bot) 16 0.424031D+00 -0.372603 -0.857950 Vib (Bot) 17 0.404219D+00 -0.393383 -0.905798 Vib (Bot) 18 0.356043D+00 -0.448498 -1.032704 Vib (Bot) 19 0.288409D+00 -0.539991 -1.243376 Vib (V=0) 0.608710D+05 4.784410 11.016512 Vib (V=0) 1 0.565621D+01 0.752526 1.732754 Vib (V=0) 2 0.496755D+01 0.696142 1.602927 Vib (V=0) 3 0.398871D+01 0.600832 1.383467 Vib (V=0) 4 0.294790D+01 0.469513 1.081094 Vib (V=0) 5 0.236634D+01 0.374076 0.861342 Vib (V=0) 6 0.194605D+01 0.289153 0.665800 Vib (V=0) 7 0.176109D+01 0.245781 0.565931 Vib (V=0) 8 0.154386D+01 0.188607 0.434284 Vib (V=0) 9 0.151586D+01 0.180659 0.415983 Vib (V=0) 10 0.141559D+01 0.150938 0.347547 Vib (V=0) 11 0.139797D+01 0.145499 0.335024 Vib (V=0) 12 0.134435D+01 0.128512 0.295911 Vib (V=0) 13 0.131509D+01 0.118957 0.273908 Vib (V=0) 14 0.122777D+01 0.089117 0.205200 Vib (V=0) 15 0.120099D+01 0.079539 0.183145 Vib (V=0) 16 0.115559D+01 0.062805 0.144614 Vib (V=0) 17 0.114296D+01 0.058030 0.133618 Vib (V=0) 18 0.111381D+01 0.046812 0.107789 Vib (V=0) 19 0.107722D+01 0.032303 0.074381 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.624151D+08 7.795290 17.949319 Rotational 0.696807D+06 5.843112 13.454264 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000248 0.000000450 -0.000000297 2 1 0.000000631 0.000000860 -0.000000005 3 1 0.000000284 0.000000758 -0.000000237 4 1 0.000000315 0.000000231 0.000000159 5 8 -0.000000007 0.000000708 -0.000000720 6 6 -0.000000444 0.000000493 -0.000001266 7 1 -0.000000522 0.000000477 -0.000001362 8 1 -0.000000362 0.000000009 -0.000000648 9 1 -0.000000430 0.000000494 -0.000001073 10 1 0.000000177 0.000000753 -0.000000477 11 8 -0.000000450 -0.000000257 -0.000000654 12 8 -0.000000444 -0.000000019 -0.000000220 13 6 0.000000449 -0.000000441 0.000000224 14 6 -0.000000010 -0.000000739 0.000000494 15 1 0.000000004 -0.000000959 0.000001106 16 1 -0.000000119 -0.000000609 0.000000759 17 1 -0.000000445 -0.000001199 0.000000661 18 6 0.000000587 0.000000022 0.000000567 19 1 0.000000574 0.000000547 0.000000362 20 1 0.000000570 0.000000194 0.000000666 21 1 0.000000529 -0.000000043 0.000001006 22 6 -0.000000441 -0.000000263 0.000000149 23 1 -0.000000518 -0.000000758 0.000000061 24 1 -0.000000057 -0.000000059 0.000000076 25 1 -0.000000119 -0.000000650 0.000000671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001362 RMS 0.000000562 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000395 RMS 0.000000089 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00096 0.00124 0.00222 0.00271 0.00287 Eigenvalues --- 0.00298 0.00659 0.00979 0.01321 0.01548 Eigenvalues --- 0.03236 0.03830 0.04156 0.04375 0.04407 Eigenvalues --- 0.04458 0.04533 0.04574 0.04606 0.05622 Eigenvalues --- 0.06327 0.06367 0.06443 0.06478 0.06630 Eigenvalues --- 0.07368 0.12030 0.12054 0.12325 0.12621 Eigenvalues --- 0.12731 0.12960 0.13895 0.14047 0.14421 Eigenvalues --- 0.14772 0.14979 0.15844 0.17916 0.18264 Eigenvalues --- 0.18492 0.18616 0.19218 0.20308 0.23517 Eigenvalues --- 0.27369 0.28950 0.29745 0.32214 0.32954 Eigenvalues --- 0.33127 0.33262 0.33550 0.34154 0.34230 Eigenvalues --- 0.34309 0.34412 0.34513 0.34535 0.34835 Eigenvalues --- 0.35009 0.35022 0.35158 0.35323 0.36121 Eigenvalues --- 0.40034 0.41209 0.46788 0.49919 Angle between quadratic step and forces= 78.01 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001598 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05504 0.00000 0.00000 0.00000 0.00000 2.05504 R2 2.06770 0.00000 0.00000 0.00000 0.00000 2.06771 R3 2.06797 0.00000 0.00000 0.00000 0.00000 2.06798 R4 2.66537 0.00000 0.00000 0.00000 0.00000 2.66537 R5 2.67324 0.00000 0.00000 0.00000 0.00000 2.67324 R6 3.47542 0.00000 0.00000 0.00000 0.00000 3.47542 R7 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R8 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 R9 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R10 1.84272 0.00000 0.00000 0.00000 0.00000 1.84272 R11 2.69318 0.00000 0.00000 0.00000 0.00000 2.69318 R12 2.71279 0.00000 0.00000 0.00000 0.00000 2.71279 R13 2.87403 0.00000 0.00000 0.00000 0.00000 2.87403 R14 2.87605 0.00000 0.00000 0.00000 0.00000 2.87605 R15 2.87572 0.00000 0.00000 0.00000 0.00000 2.87572 R16 2.05878 0.00000 0.00000 0.00000 0.00000 2.05878 R17 2.06018 0.00000 0.00000 0.00000 0.00000 2.06018 R18 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R19 2.05675 0.00000 0.00000 0.00000 0.00000 2.05675 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.05995 0.00000 0.00000 0.00000 0.00000 2.05995 R22 2.05913 0.00000 0.00000 0.00000 0.00000 2.05913 R23 2.05595 0.00000 0.00000 0.00000 0.00000 2.05595 R24 2.06027 0.00000 0.00000 0.00000 0.00000 2.06027 A1 1.90749 0.00000 0.00000 0.00000 0.00000 1.90749 A2 1.91136 0.00000 0.00000 0.00000 0.00000 1.91136 A3 1.87854 0.00000 0.00000 0.00000 0.00000 1.87854 A4 1.90808 0.00000 0.00000 0.00000 0.00000 1.90808 A5 1.92915 0.00000 0.00000 0.00000 0.00000 1.92915 A6 1.92890 0.00000 0.00000 0.00000 0.00000 1.92890 A7 1.95021 0.00000 0.00000 0.00000 0.00000 1.95021 A8 1.95769 0.00000 0.00000 0.00000 0.00000 1.95769 A9 1.73513 0.00000 0.00000 -0.00001 -0.00001 1.73512 A10 1.87578 0.00000 0.00000 0.00000 0.00000 1.87578 A11 1.92725 0.00000 0.00000 0.00000 0.00000 1.92725 A12 1.92675 0.00000 0.00000 0.00000 0.00000 1.92675 A13 1.90754 0.00000 0.00000 0.00000 0.00000 1.90754 A14 1.91129 0.00000 0.00000 0.00000 0.00000 1.91129 A15 1.91474 0.00000 0.00000 0.00000 0.00000 1.91474 A16 2.72438 0.00000 0.00000 0.00000 0.00000 2.72438 A17 1.74329 0.00000 0.00000 0.00000 0.00000 1.74329 A18 1.90336 0.00000 0.00000 0.00000 0.00000 1.90336 A19 1.79004 0.00000 0.00000 0.00000 0.00000 1.79004 A20 1.92763 0.00000 0.00000 0.00000 0.00000 1.92763 A21 1.91613 0.00000 0.00000 0.00000 0.00000 1.91613 A22 1.93899 0.00000 0.00000 0.00000 0.00000 1.93899 A23 1.94042 0.00000 0.00000 0.00000 0.00000 1.94042 A24 1.94494 0.00000 0.00000 0.00000 0.00000 1.94494 A25 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A26 1.92873 0.00000 0.00000 0.00000 0.00000 1.92873 A27 1.92614 0.00000 0.00000 0.00000 0.00000 1.92614 A28 1.89581 0.00000 0.00000 0.00000 0.00000 1.89581 A29 1.89851 0.00000 0.00000 0.00000 0.00000 1.89851 A30 1.89820 0.00000 0.00000 0.00000 0.00000 1.89820 A31 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A32 1.92565 0.00000 0.00000 0.00000 0.00000 1.92565 A33 1.91975 0.00000 0.00000 0.00000 0.00000 1.91975 A34 1.90321 0.00000 0.00000 0.00000 0.00000 1.90321 A35 1.89274 0.00000 0.00000 0.00000 0.00000 1.89274 A36 1.89231 0.00000 0.00000 0.00000 0.00000 1.89231 A37 1.92017 0.00000 0.00000 0.00000 0.00000 1.92017 A38 1.92732 0.00000 0.00000 0.00000 0.00000 1.92732 A39 1.92078 0.00000 0.00000 0.00000 0.00000 1.92078 A40 1.89767 0.00000 0.00000 0.00000 0.00000 1.89767 A41 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A42 1.89826 0.00000 0.00000 0.00000 0.00000 1.89826 D1 3.11884 0.00000 0.00000 0.00001 0.00001 3.11884 D2 1.18766 0.00000 0.00000 0.00002 0.00002 1.18768 D3 -1.08237 0.00000 0.00000 0.00001 0.00001 -1.08236 D4 -3.01354 0.00000 0.00000 0.00002 0.00002 -3.01352 D5 1.03231 0.00000 0.00000 0.00000 0.00000 1.03232 D6 -0.89886 0.00000 0.00000 0.00002 0.00002 -0.89884 D7 3.13510 0.00000 0.00000 0.00000 0.00000 3.13510 D8 -1.06880 0.00000 0.00000 0.00000 0.00000 -1.06880 D9 1.05157 0.00000 0.00000 0.00000 0.00000 1.05157 D10 -1.07906 0.00000 0.00000 0.00000 0.00000 -1.07906 D11 1.00023 0.00000 0.00000 0.00000 0.00000 1.00022 D12 3.12060 0.00000 0.00000 0.00000 0.00000 3.12059 D13 1.37322 0.00000 0.00000 0.00003 0.00003 1.37325 D14 -0.69022 0.00000 0.00000 0.00003 0.00003 -0.69019 D15 -0.60074 0.00000 0.00000 -0.00006 -0.00006 -0.60080 D16 -2.07471 0.00000 0.00000 0.00003 0.00003 -2.07468 D17 -3.11958 0.00000 0.00000 0.00001 0.00001 -3.11957 D18 1.09601 0.00000 0.00000 0.00001 0.00001 1.09601 D19 -1.05551 0.00000 0.00000 0.00001 0.00001 -1.05550 D20 3.13304 0.00000 0.00000 0.00000 0.00000 3.13304 D21 -1.05951 0.00000 0.00000 0.00000 0.00000 -1.05951 D22 1.04069 0.00000 0.00000 0.00000 0.00000 1.04070 D23 -1.09058 0.00000 0.00000 0.00000 0.00000 -1.09058 D24 1.00006 0.00000 0.00000 0.00000 0.00000 1.00006 D25 3.10027 0.00000 0.00000 0.00000 0.00000 3.10027 D26 1.08620 0.00000 0.00000 0.00000 0.00000 1.08620 D27 -3.10635 0.00000 0.00000 0.00000 0.00000 -3.10635 D28 -1.00614 0.00000 0.00000 0.00000 0.00000 -1.00614 D29 -1.10457 0.00000 0.00000 0.00000 0.00000 -1.10457 D30 1.00205 0.00000 0.00000 0.00000 0.00000 1.00205 D31 3.08888 0.00000 0.00000 0.00000 0.00000 3.08887 D32 -3.07882 0.00000 0.00000 0.00000 0.00000 -3.07882 D33 -0.97221 0.00000 0.00000 0.00000 0.00000 -0.97221 D34 1.11462 0.00000 0.00000 0.00000 0.00000 1.11462 D35 1.03013 0.00000 0.00000 0.00000 0.00000 1.03013 D36 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D37 -1.05961 0.00000 0.00000 0.00000 0.00000 -1.05961 D38 -0.96953 0.00000 0.00000 0.00000 0.00000 -0.96953 D39 1.12526 0.00000 0.00000 0.00000 0.00000 1.12526 D40 -3.06201 0.00000 0.00000 0.00000 0.00000 -3.06201 D41 0.99892 0.00000 0.00000 0.00000 0.00000 0.99892 D42 3.09371 0.00000 0.00000 0.00000 0.00000 3.09371 D43 -1.09356 0.00000 0.00000 0.00000 0.00000 -1.09356 D44 -3.11084 0.00000 0.00000 0.00000 0.00000 -3.11084 D45 -1.01605 0.00000 0.00000 0.00000 0.00000 -1.01604 D46 1.07987 0.00000 0.00000 0.00000 0.00000 1.07987 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-8.668982D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-NODE379\Freq\RM062X\Aug-CC-pVTZ\C6H16O3\ROOT\06-Nov-2015\0\\# N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/Aug-CC-pVTZ Freq \\Titel\\0,1\C,-2.2967805987,1.3147707293,-0.2463105192\H,-2.011409780 8,1.7549128414,-1.1989140517\H,-3.2229481968,1.7803115172,0.1040040513 \H,-1.5042423347,1.487599143,0.4882373697\O,-2.4856306401,-0.067494431 6,-0.4538136809\C,-2.8327965498,-0.7345570415,0.7443690553\H,-2.967397 9911,-1.7862300273,0.505198542\H,-2.0338434019,-0.6315757229,1.4836496 054\H,-3.7645934372,-0.3299866681,1.1495918029\H,-0.9086654399,-0.9338 835762,-0.8344490205\O,-0.0500801869,-1.351033304,-0.6352205402\O,0.37 714982,-0.527008331,0.4462438456\C,1.6030045414,0.125453175,0.08242808 \C,1.9354180216,0.9256303225,1.3323352867\H,2.8675123631,1.4699141146, 1.1844120483\H,1.1436774048,1.6433291329,1.5481740609\H,2.0491901889,0 .2616181,2.1882957399\C,1.3830701428,1.0420779699,-1.1124487488\H,1.08 40672694,0.4658544261,-1.986032959\H,0.6090491305,1.7768673789,-0.8888 7206\H,2.3048137785,1.5738038164,-1.3489422521\C,2.6750298483,-0.91562 40677,-0.2051377041\H,2.7916020032,-1.5776807488,0.6524264483\H,2.4016 535308,-1.5125412558,-1.0726698569\H,3.6285675146,-0.4254964924,-0.403 0895429\\Version=EM64L-G09RevD.01\State=1-A\HF=-463.8161035\RMSD=6.654 e-09\RMSF=5.618e-07\ZeroPoint=0.2228598\Thermal=0.2362591\Dipole=-0.19 58773,0.8303597,0.2475205\DipoleDeriv=0.348863,0.0236426,-0.0046521,-0 .0004262,0.7223346,-0.0420989,0.0507364,0.089817,0.2035171,0.078562,-0 .0438238,0.0514956,-0.0283164,-0.0068223,0.0308626,0.0559522,0.0722261 ,-0.0588697,-0.1465536,0.114764,0.0596911,0.0242753,-0.0263722,0.00238 54,0.0578889,-0.0594194,0.0491886,-0.0266359,-0.0589533,-0.0775018,-0. 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